REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qks_1_B DATA FIRST_RESID 9 DATA SEQUENCE DPAAALEDHK TRTDNRYEPS LDNLAQQDVA APGAPEGVTA LSDAQYNEAN DATA SEQUENCE KIYFERCAGC HGVLRKGATG KALTPDLTRD LGFDYLQSFI TYASPAGMPN DATA SEQUENCE WGTSGELSAE QVDLMANYLL LDPAAPPEFG MKEMRESWKV HVAPEDRPTQ DATA SEQUENCE QMNDWDLENL FSVTLRDAGQ IALIDGSTYE IKTVLDTGYA VHISRLSASG DATA SEQUENCE RYLFVIGRDG KVNMIDLWMK EPTTVAEIKI GSEARSIETS KMEGWEDKYA DATA SEQUENCE IAGAYWPPQY VIMDGETLEP KKIQSTRGMT YDEQEYHPEP RVAAILASHY DATA SEQUENCE RPEFIVNVKE TGKILLVDYT DLNNLKTTEI SAERFLHDGG LDGSHRYFIT DATA SEQUENCE AANARNKLVV IDTKEGKLVA IEDTGGQTPH PGRGANFVHP TFGPVWATSH DATA SEQUENCE MGDDSVALIG TDPEGHPDNA WKILDSFPAL GGGSLFIKTH PNSQYLYVDA DATA SEQUENCE TLNPEAEISG SVAVFDIKAM TGDGSDPEFK TLPIAEWAGI TEGQPRVVQG DATA SEQUENCE EFNKDGTEVW FSVWNGKDQE SALVVVDDKT LELKHVIKDE RLVTPTGKFN DATA SEQUENCE VYNTMTDTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.490 176.300 0.317 0.000 2.045 9 D CA 0.000 54.146 54.000 0.244 0.000 0.868 9 D CB 0.000 40.877 40.800 0.128 0.000 0.688 10 P HA -0.056 nan 4.420 nan 0.000 0.225 10 P C 1.109 178.403 177.300 -0.010 0.000 1.148 10 P CA 0.561 63.721 63.100 0.099 0.000 0.779 10 P CB 0.219 31.899 31.700 -0.034 0.000 0.780 11 A N 0.670 123.478 122.820 -0.020 0.000 2.125 11 A HA 0.037 4.356 4.320 -0.001 0.000 0.219 11 A C 2.375 179.697 177.584 -0.438 0.000 1.156 11 A CA 1.377 53.231 52.037 -0.305 0.000 0.671 11 A CB -1.184 17.755 19.000 -0.102 0.000 0.794 11 A HN 0.244 nan 8.150 nan 0.000 0.459 12 A N -0.112 122.589 122.820 -0.198 0.000 2.070 12 A HA 0.158 4.477 4.320 -0.001 0.000 0.220 12 A C 2.334 179.728 177.584 -0.316 0.000 1.159 12 A CA 1.655 53.619 52.037 -0.122 0.000 0.656 12 A CB -0.738 18.337 19.000 0.125 0.000 0.800 12 A HN 1.036 nan 8.150 nan 0.000 0.453 13 A N -0.048 122.288 122.820 -0.806 0.000 2.024 13 A HA -0.073 4.247 4.320 -0.001 0.000 0.220 13 A C 2.034 179.242 177.584 -0.626 0.000 1.164 13 A CA 1.410 52.744 52.037 -1.170 0.000 0.643 13 A CB -0.559 17.398 19.000 -1.739 0.000 0.806 13 A HN 0.513 nan 8.150 nan 0.000 0.451 14 L N -1.177 119.642 121.223 -0.675 0.000 2.127 14 L HA -0.217 4.122 4.340 -0.001 0.000 0.211 14 L C 2.461 179.204 176.870 -0.211 0.000 1.089 14 L CA 1.536 56.127 54.840 -0.416 0.000 0.757 14 L CB -0.348 41.465 42.059 -0.410 0.000 0.899 14 L HN 0.357 nan 8.230 nan 0.000 0.434 15 E N -0.674 119.415 120.200 -0.184 0.000 2.110 15 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 15 E C 1.831 178.412 176.600 -0.031 0.000 0.950 15 E CA 0.562 56.910 56.400 -0.086 0.000 0.840 15 E CB -0.136 29.526 29.700 -0.064 0.000 0.809 15 E HN 0.239 nan 8.360 nan 0.000 0.465 16 D N 0.264 120.653 120.400 -0.019 0.000 2.123 16 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 16 D C 0.995 177.422 176.300 0.212 0.000 0.992 16 D CA 1.308 55.362 54.000 0.090 0.000 0.833 16 D CB -0.218 40.678 40.800 0.161 0.000 0.954 16 D HN 0.390 nan 8.370 nan 0.000 0.455 17 H N -0.464 118.595 119.070 -0.017 0.000 2.505 17 H HA 0.152 4.707 4.556 -0.001 0.000 0.289 17 H C 0.411 175.712 175.328 -0.044 0.000 1.052 17 H CA -0.462 55.581 56.048 -0.007 0.000 1.156 17 H CB 0.716 30.468 29.762 -0.017 0.000 1.507 17 H HN -0.064 nan 8.280 nan 0.000 0.548 18 K N 1.734 122.164 120.400 0.051 0.000 2.326 18 K HA 0.054 4.374 4.320 -0.001 0.000 0.275 18 K C -0.337 176.257 176.600 -0.010 0.000 1.018 18 K CA -0.174 56.112 56.287 -0.002 0.000 0.962 18 K CB 0.808 33.293 32.500 -0.025 0.000 0.953 18 K HN -0.039 nan 8.250 nan 0.000 0.475 19 T N 4.960 119.498 114.554 -0.026 0.000 2.814 19 T HA 0.204 4.553 4.350 -0.001 0.000 0.297 19 T C -0.140 174.540 174.700 -0.033 0.000 0.956 19 T CA -0.144 61.933 62.100 -0.038 0.000 1.123 19 T CB 0.396 69.235 68.868 -0.049 0.000 0.902 19 T HN 0.543 nan 8.240 nan 0.000 0.528 20 R N 1.026 121.507 120.500 -0.032 0.000 2.912 20 R HA 0.447 4.786 4.340 -0.001 0.000 0.262 20 R C 1.557 177.841 176.300 -0.027 0.000 1.057 20 R CA -0.850 55.234 56.100 -0.027 0.000 0.981 20 R CB 0.536 30.822 30.300 -0.023 0.000 1.201 20 R HN 0.663 nan 8.270 nan 0.000 0.484 21 T N -2.796 111.744 114.554 -0.023 0.000 3.035 21 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 21 T C 0.853 175.540 174.700 -0.021 0.000 1.109 21 T CA 1.338 63.425 62.100 -0.021 0.000 1.119 21 T CB -0.241 68.616 68.868 -0.018 0.000 0.900 21 T HN 0.710 nan 8.240 nan 0.000 0.503 22 D N 1.255 121.643 120.400 -0.021 0.000 2.440 22 D HA 0.029 4.668 4.640 -0.001 0.000 0.216 22 D C 0.795 177.083 176.300 -0.020 0.000 1.150 22 D CA -0.354 53.633 54.000 -0.021 0.000 0.832 22 D CB -0.558 40.233 40.800 -0.014 0.000 0.992 22 D HN 0.560 nan 8.370 nan 0.000 0.502 23 N N 0.364 119.050 118.700 -0.022 0.000 2.291 23 N HA 0.089 4.828 4.740 -0.001 0.000 0.244 23 N C 0.691 176.182 175.510 -0.032 0.000 1.216 23 N CA -0.397 52.634 53.050 -0.032 0.000 0.879 23 N CB -0.026 38.435 38.487 -0.044 0.000 1.167 23 N HN 0.029 nan 8.380 nan 0.000 0.515 24 R N -0.997 119.500 120.500 -0.005 0.000 2.312 24 R HA 0.127 4.467 4.340 -0.001 0.000 0.205 24 R C -0.215 176.105 176.300 0.032 0.000 0.904 24 R CA 0.082 56.172 56.100 -0.016 0.000 1.052 24 R CB 0.099 30.389 30.300 -0.017 0.000 1.014 24 R HN 0.134 nan 8.270 nan 0.000 0.503 25 Y N 2.128 122.391 120.300 -0.062 0.000 2.867 25 Y HA 0.183 4.732 4.550 -0.001 0.000 0.351 25 Y C -0.343 175.542 175.900 -0.026 0.000 1.046 25 Y CA -0.393 57.689 58.100 -0.030 0.000 1.520 25 Y CB 0.036 38.439 38.460 -0.095 0.000 1.337 25 Y HN -0.165 nan 8.280 nan 0.000 0.525 26 E N 0.659 120.820 120.200 -0.065 0.000 2.212 26 E HA 0.362 4.711 4.350 -0.001 0.000 0.270 26 E C -2.418 174.141 176.600 -0.068 0.000 0.956 26 E CA -2.552 53.804 56.400 -0.072 0.000 0.825 26 E CB 0.663 30.314 29.700 -0.081 0.000 1.167 26 E HN 0.174 nan 8.360 nan 0.000 0.400 27 P HA -0.018 nan 4.420 nan 0.000 0.264 27 P C -0.580 176.755 177.300 0.059 0.000 1.183 27 P CA 0.289 63.418 63.100 0.049 0.000 0.763 27 P CB 0.479 32.136 31.700 -0.071 0.000 0.807 28 S N 2.990 118.794 115.700 0.173 0.000 2.594 28 S HA 0.341 4.811 4.470 -0.001 0.000 0.322 28 S C -0.104 174.612 174.600 0.195 0.000 1.085 28 S CA -0.745 57.563 58.200 0.180 0.000 1.116 28 S CB -0.332 63.061 63.200 0.321 0.000 0.979 28 S HN 0.267 nan 8.310 nan 0.000 0.465 29 L N 5.049 126.347 121.223 0.125 0.000 2.583 29 L HA 0.259 4.598 4.340 -0.001 0.000 0.239 29 L C 0.891 177.865 176.870 0.173 0.000 1.347 29 L CA -0.465 54.448 54.840 0.123 0.000 1.246 29 L CB -0.406 41.651 42.059 -0.003 0.000 1.496 29 L HN 0.660 nan 8.230 nan 0.000 0.413 30 D N -0.953 119.559 120.400 0.187 0.000 2.312 30 D HA -0.188 4.452 4.640 -0.001 0.000 0.211 30 D C 1.463 177.869 176.300 0.176 0.000 0.964 30 D CA 0.685 54.802 54.000 0.194 0.000 0.877 30 D CB 0.098 41.032 40.800 0.223 0.000 0.924 30 D HN 0.368 nan 8.370 nan 0.000 0.515 31 N N -0.172 118.605 118.700 0.129 0.000 2.220 31 N HA -0.077 4.663 4.740 -0.001 0.000 0.182 31 N C 1.602 177.166 175.510 0.090 0.000 1.023 31 N CA 0.423 53.511 53.050 0.063 0.000 0.856 31 N CB -0.266 38.149 38.487 -0.119 0.000 0.997 31 N HN 0.091 nan 8.380 nan 0.000 0.429 32 L N 0.723 122.022 121.223 0.127 0.000 2.131 32 L HA 0.108 4.448 4.340 -0.001 0.000 0.210 32 L C 2.010 179.070 176.870 0.317 0.000 1.092 32 L CA 1.725 56.683 54.840 0.197 0.000 0.759 32 L CB -1.012 41.138 42.059 0.150 0.000 0.903 32 L HN 0.261 nan 8.230 nan 0.000 0.435 33 A N -1.313 121.705 122.820 0.329 0.000 2.070 33 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 33 A C 2.144 179.785 177.584 0.095 0.000 1.159 33 A CA 1.624 53.794 52.037 0.222 0.000 0.656 33 A CB -0.506 18.610 19.000 0.194 0.000 0.800 33 A HN 0.679 nan 8.150 nan 0.000 0.453 34 Q N -0.175 119.698 119.800 0.121 0.000 2.224 34 Q HA -0.096 4.243 4.340 -0.001 0.000 0.203 34 Q C 0.294 176.342 176.000 0.080 0.000 0.970 34 Q CA 0.450 56.313 55.803 0.101 0.000 0.865 34 Q CB -0.079 28.738 28.738 0.131 0.000 0.922 34 Q HN 0.749 nan 8.270 nan 0.000 0.445 35 Q N 1.641 121.494 119.800 0.089 0.000 2.311 35 Q HA 0.014 4.354 4.340 -0.001 0.000 0.272 35 Q C -0.799 175.227 176.000 0.044 0.000 1.012 35 Q CA 0.049 55.901 55.803 0.082 0.000 0.891 35 Q CB 0.517 29.322 28.738 0.112 0.000 1.201 35 Q HN 0.082 nan 8.270 nan 0.000 0.391 36 D N 2.133 122.563 120.400 0.050 0.000 2.264 36 D HA 0.239 4.879 4.640 -0.001 0.000 0.250 36 D C -0.376 175.956 176.300 0.053 0.000 1.113 36 D CA -0.137 53.887 54.000 0.039 0.000 0.871 36 D CB 1.384 42.211 40.800 0.045 0.000 1.167 36 D HN 0.287 nan 8.370 nan 0.000 0.447 37 V N -1.139 118.812 119.914 0.063 0.000 2.715 37 V HA 0.861 4.980 4.120 -0.001 0.000 0.310 37 V C -0.054 176.120 176.094 0.132 0.000 1.054 37 V CA -1.139 61.224 62.300 0.104 0.000 0.928 37 V CB 1.565 33.474 31.823 0.142 0.000 1.007 37 V HN 0.556 nan 8.190 nan 0.000 0.437 38 A N 2.908 125.773 122.820 0.075 0.000 2.302 38 A HA 0.872 5.192 4.320 -0.001 0.000 0.285 38 A C 0.626 178.152 177.584 -0.097 0.000 1.105 38 A CA -0.064 51.984 52.037 0.019 0.000 0.816 38 A CB 0.651 19.644 19.000 -0.011 0.000 1.067 38 A HN 2.198 nan 8.150 nan 0.000 0.489 39 A N 2.935 125.658 122.820 -0.161 0.000 2.440 39 A HA 0.593 4.913 4.320 -0.001 0.000 0.251 39 A C -1.775 175.543 177.584 -0.443 0.000 1.089 39 A CA -1.043 50.701 52.037 -0.488 0.000 0.779 39 A CB -0.460 18.421 19.000 -0.198 0.000 1.022 39 A HN 0.724 nan 8.150 nan 0.000 0.492 40 P HA 0.378 nan 4.420 nan 0.000 0.278 40 P C 0.321 177.485 177.300 -0.226 0.000 1.266 40 P CA -0.135 62.761 63.100 -0.340 0.000 0.807 40 P CB 0.788 32.277 31.700 -0.352 0.000 1.094 41 G N -0.625 108.088 108.800 -0.144 0.000 2.539 41 G HA2 0.481 4.440 3.960 -0.001 0.000 0.258 41 G HA3 0.481 4.440 3.960 -0.001 0.000 0.258 41 G C -0.706 174.138 174.900 -0.092 0.000 1.202 41 G CA -0.410 44.631 45.100 -0.099 0.000 0.851 41 G HN 0.647 nan 8.290 nan 0.000 0.556 42 A N 2.419 125.199 122.820 -0.067 0.000 2.288 42 A HA 0.771 5.091 4.320 -0.001 0.000 0.320 42 A C -1.557 176.002 177.584 -0.041 0.000 1.217 42 A CA -1.244 50.761 52.037 -0.053 0.000 0.840 42 A CB 0.942 19.918 19.000 -0.040 0.000 1.179 42 A HN 0.641 nan 8.150 nan 0.000 0.504 43 P HA 0.143 nan 4.420 nan 0.000 0.274 43 P C -0.176 177.110 177.300 -0.024 0.000 1.256 43 P CA -0.455 62.627 63.100 -0.029 0.000 0.795 43 P CB 0.497 32.181 31.700 -0.027 0.000 1.038 44 E N -0.554 119.634 120.200 -0.021 0.000 2.452 44 E HA 0.203 4.553 4.350 -0.001 0.000 0.261 44 E C 0.985 177.576 176.600 -0.016 0.000 0.987 44 E CA 0.982 57.371 56.400 -0.018 0.000 0.926 44 E CB -0.593 29.098 29.700 -0.016 0.000 0.934 44 E HN 0.773 nan 8.360 nan 0.000 0.452 45 G N 2.400 111.190 108.800 -0.017 0.000 2.157 45 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.248 45 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.248 45 G C -0.240 174.651 174.900 -0.015 0.000 0.979 45 G CA 0.089 45.181 45.100 -0.014 0.000 0.650 45 G HN 0.510 nan 8.290 nan 0.000 0.529 46 V N 1.333 121.235 119.914 -0.020 0.000 2.709 46 V HA 0.716 4.836 4.120 -0.001 0.000 0.308 46 V C 0.551 176.627 176.094 -0.031 0.000 1.062 46 V CA -0.196 62.093 62.300 -0.019 0.000 0.901 46 V CB 1.937 33.753 31.823 -0.012 0.000 1.003 46 V HN 0.722 nan 8.190 nan 0.000 0.425 47 T N 1.782 116.310 114.554 -0.043 0.000 2.856 47 T HA 0.767 5.117 4.350 -0.001 0.000 0.292 47 T C 0.122 174.808 174.700 -0.024 0.000 0.980 47 T CA -0.192 61.879 62.100 -0.049 0.000 1.091 47 T CB 1.530 70.344 68.868 -0.090 0.000 0.936 47 T HN 1.058 nan 8.240 nan 0.000 0.503 48 A N 3.466 126.274 122.820 -0.020 0.000 2.286 48 A HA 0.718 5.038 4.320 -0.001 0.000 0.286 48 A C -0.023 177.574 177.584 0.021 0.000 1.097 48 A CA -0.954 51.079 52.037 -0.007 0.000 0.821 48 A CB 0.318 19.304 19.000 -0.024 0.000 1.076 48 A HN 0.924 nan 8.150 nan 0.000 0.490 49 L N 1.270 122.527 121.223 0.058 0.000 2.331 49 L HA 0.417 4.756 4.340 -0.001 0.000 0.275 49 L C 0.969 177.887 176.870 0.080 0.000 1.022 49 L CA -0.639 54.263 54.840 0.103 0.000 0.812 49 L CB 2.009 44.200 42.059 0.220 0.000 1.257 49 L HN 0.959 nan 8.230 nan 0.000 0.435 50 S N -0.322 115.422 115.700 0.074 0.000 2.608 50 S HA 0.062 4.531 4.470 -0.001 0.000 0.261 50 S C 0.569 175.221 174.600 0.088 0.000 1.314 50 S CA -0.626 57.607 58.200 0.055 0.000 0.992 50 S CB 0.924 64.151 63.200 0.044 0.000 0.935 50 S HN 0.599 nan 8.310 nan 0.000 0.564 51 D N 1.195 121.632 120.400 0.062 0.000 2.123 51 D HA -0.072 4.567 4.640 -0.001 0.000 0.196 51 D C 2.227 178.590 176.300 0.105 0.000 0.992 51 D CA 1.842 55.891 54.000 0.081 0.000 0.833 51 D CB -0.882 39.945 40.800 0.046 0.000 0.954 51 D HN 0.693 nan 8.370 nan 0.000 0.455 52 A N 0.754 123.617 122.820 0.072 0.000 1.877 52 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 52 A C 2.161 179.782 177.584 0.062 0.000 1.186 52 A CA 1.472 53.543 52.037 0.057 0.000 0.620 52 A CB -0.610 18.413 19.000 0.039 0.000 0.822 52 A HN 0.217 nan 8.150 nan 0.000 0.443 53 Q N -2.089 117.758 119.800 0.078 0.000 2.050 53 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 53 Q C 2.056 178.112 176.000 0.094 0.000 0.980 53 Q CA 1.834 57.683 55.803 0.077 0.000 0.840 53 Q CB -0.352 28.439 28.738 0.090 0.000 0.898 53 Q HN 0.808 nan 8.270 nan 0.000 0.424 54 Y N 1.599 121.927 120.300 0.046 0.000 2.181 54 Y HA -0.267 4.282 4.550 -0.001 0.000 0.288 54 Y C 2.098 178.025 175.900 0.044 0.000 1.146 54 Y CA 1.740 59.891 58.100 0.086 0.000 1.164 54 Y CB -0.169 38.335 38.460 0.073 0.000 0.982 54 Y HN 0.121 nan 8.280 nan 0.000 0.515 55 N N 0.512 119.271 118.700 0.098 0.000 2.166 55 N HA -0.212 4.527 4.740 -0.001 0.000 0.186 55 N C 1.875 177.314 175.510 -0.119 0.000 1.019 55 N CA 1.668 54.712 53.050 -0.010 0.000 0.856 55 N CB -0.336 38.177 38.487 0.043 0.000 0.993 55 N HN 0.626 nan 8.380 nan 0.000 0.426 56 E N -0.504 119.646 120.200 -0.084 0.000 2.047 56 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 56 E C 1.765 178.253 176.600 -0.186 0.000 0.987 56 E CA 1.078 57.420 56.400 -0.098 0.000 0.799 56 E CB -0.199 29.473 29.700 -0.046 0.000 0.752 56 E HN 0.421 nan 8.360 nan 0.000 0.449 57 A N 1.031 123.701 122.820 -0.251 0.000 1.902 57 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 57 A C 1.959 179.086 177.584 -0.761 0.000 1.181 57 A CA 1.822 53.607 52.037 -0.420 0.000 0.623 57 A CB -0.885 17.896 19.000 -0.366 0.000 0.818 57 A HN 0.375 nan 8.150 nan 0.000 0.443 58 N N -0.201 118.015 118.700 -0.807 0.000 2.120 58 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 58 N C 1.758 176.903 175.510 -0.609 0.000 1.024 58 N CA 1.975 54.520 53.050 -0.841 0.000 0.852 58 N CB -0.243 37.873 38.487 -0.619 0.000 1.003 58 N HN 0.563 nan 8.380 nan 0.000 0.424 59 K N 0.281 120.450 120.400 -0.384 0.000 2.026 59 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 59 K C 1.920 178.458 176.600 -0.103 0.000 1.048 59 K CA 1.393 57.560 56.287 -0.200 0.000 0.929 59 K CB -0.194 32.239 32.500 -0.112 0.000 0.713 59 K HN 0.237 nan 8.250 nan 0.000 0.439 60 I N 0.233 120.722 120.570 -0.135 0.000 2.179 60 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 60 I C 2.354 178.442 176.117 -0.048 0.000 1.088 60 I CA 1.309 62.562 61.300 -0.079 0.000 1.357 60 I CB -0.434 37.511 38.000 -0.093 0.000 1.051 60 I HN 0.243 nan 8.210 nan 0.000 0.409 61 Y N 1.256 121.424 120.300 -0.220 0.000 2.097 61 Y HA -0.313 4.237 4.550 -0.001 0.000 0.282 61 Y C 2.331 178.350 175.900 0.198 0.000 1.152 61 Y CA 1.730 59.781 58.100 -0.080 0.000 1.136 61 Y CB -0.371 37.922 38.460 -0.278 0.000 0.975 61 Y HN -0.018 nan 8.280 nan 0.000 0.498 62 F N 0.755 120.665 119.950 -0.067 0.000 2.171 62 F HA -0.154 4.373 4.527 -0.001 0.000 0.300 62 F C 2.351 178.104 175.800 -0.079 0.000 1.090 62 F CA 1.560 59.523 58.000 -0.063 0.000 1.293 62 F CB -0.997 38.012 39.000 0.015 0.000 1.013 62 F HN 0.218 nan 8.300 nan 0.000 0.486 63 E N -0.411 119.871 120.200 0.138 0.000 2.112 63 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 63 E C 1.955 178.560 176.600 0.009 0.000 0.979 63 E CA 0.876 57.328 56.400 0.087 0.000 0.814 63 E CB 0.009 29.759 29.700 0.083 0.000 0.762 63 E HN 0.406 nan 8.360 nan 0.000 0.460 64 R N -1.190 119.277 120.500 -0.055 0.000 2.394 64 R HA 0.210 4.549 4.340 -0.001 0.000 0.220 64 R C 1.538 177.749 176.300 -0.148 0.000 0.887 64 R CA 0.186 56.230 56.100 -0.094 0.000 1.034 64 R CB 0.624 30.878 30.300 -0.077 0.000 1.179 64 R HN 0.148 nan 8.270 nan 0.000 0.561 65 C N -0.715 118.425 119.300 -0.266 0.000 2.878 65 C HA 0.389 4.849 4.460 -0.001 0.000 0.490 65 C C 2.537 177.285 174.990 -0.404 0.000 1.339 65 C CA 0.084 58.913 59.018 -0.315 0.000 2.353 65 C CB 0.196 27.686 27.740 -0.418 0.000 3.174 65 C HN 0.462 nan 8.230 nan 0.000 0.569 66 A N 1.768 124.206 122.820 -0.636 0.000 2.024 66 A HA 0.086 4.405 4.320 -0.001 0.000 0.220 66 A C 2.260 179.750 177.584 -0.158 0.000 1.164 66 A CA 2.166 53.982 52.037 -0.369 0.000 0.643 66 A CB -1.178 17.625 19.000 -0.327 0.000 0.806 66 A HN 0.586 nan 8.150 nan 0.000 0.451 67 G N -1.040 107.669 108.800 -0.152 0.000 2.440 67 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 67 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 67 G C 1.518 176.350 174.900 -0.113 0.000 1.154 67 G CA 1.439 46.467 45.100 -0.121 0.000 0.767 67 G HN 0.542 nan 8.290 nan 0.000 0.552 68 C N -0.861 118.352 119.300 -0.144 0.000 2.504 68 C HA 0.257 4.716 4.460 -0.001 0.000 0.279 68 C C 2.146 176.981 174.990 -0.257 0.000 1.358 68 C CA 0.224 59.104 59.018 -0.229 0.000 1.747 68 C CB -0.638 26.892 27.740 -0.350 0.000 2.037 68 C HN 0.502 nan 8.230 nan 0.000 0.503 69 H N -0.006 119.095 119.070 0.052 0.000 2.740 69 H HA 0.296 4.851 4.556 -0.001 0.000 0.265 69 H C 1.266 176.702 175.328 0.180 0.000 0.978 69 H CA 1.147 57.281 56.048 0.144 0.000 1.198 69 H CB 0.326 30.224 29.762 0.225 0.000 1.467 69 H HN 0.501 nan 8.280 nan 0.000 0.511 70 G N 0.871 109.799 108.800 0.213 0.000 2.785 70 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.686 70 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.686 70 G C 0.990 176.037 174.900 0.244 0.000 1.155 70 G CA -0.022 45.189 45.100 0.185 0.000 0.760 70 G HN 0.266 nan 8.290 nan 0.000 0.624 71 V N -0.046 119.909 119.914 0.068 0.000 2.626 71 V HA 0.059 4.178 4.120 -0.001 0.000 0.252 71 V C 2.475 178.650 176.094 0.135 0.000 1.067 71 V CA 2.235 64.533 62.300 -0.004 0.000 1.081 71 V CB -0.587 30.855 31.823 -0.634 0.000 0.686 71 V HN 0.728 nan 8.190 nan 0.000 0.468 72 L N -0.489 120.794 121.223 0.100 0.000 2.558 72 L HA 0.326 4.665 4.340 -0.001 0.000 0.225 72 L C 1.404 178.337 176.870 0.105 0.000 1.128 72 L CA 0.160 55.057 54.840 0.096 0.000 0.868 72 L CB -0.304 41.824 42.059 0.116 0.000 1.006 72 L HN 0.332 nan 8.230 nan 0.000 0.454 73 R N -0.665 119.942 120.500 0.178 0.000 3.776 73 R HA -0.149 4.190 4.340 -0.001 0.000 0.312 73 R C 0.412 176.786 176.300 0.125 0.000 1.181 73 R CA 0.314 56.527 56.100 0.189 0.000 0.836 73 R CB -1.567 28.787 30.300 0.089 0.000 1.324 73 R HN 0.249 nan 8.270 nan 0.000 0.501 74 K N 0.862 121.313 120.400 0.085 0.000 2.404 74 K HA 0.142 4.461 4.320 -0.001 0.000 0.194 74 K C 1.027 177.649 176.600 0.036 0.000 1.023 74 K CA 1.012 57.298 56.287 -0.002 0.000 1.094 74 K CB 0.713 33.124 32.500 -0.147 0.000 0.841 74 K HN 0.559 nan 8.250 nan 0.000 0.523 75 G N 0.328 109.225 108.800 0.162 0.000 2.721 75 G HA2 0.021 3.980 3.960 -0.001 0.000 0.686 75 G HA3 0.021 3.980 3.960 -0.001 0.000 0.686 75 G C -0.149 174.933 174.900 0.304 0.000 1.236 75 G CA -0.346 44.890 45.100 0.226 0.000 0.786 75 G HN 0.365 nan 8.290 nan 0.000 0.616 76 A N 0.200 123.166 122.820 0.243 0.000 2.364 76 A HA 0.879 5.198 4.320 -0.001 0.000 0.193 76 A C 2.188 179.934 177.584 0.270 0.000 1.530 76 A CA 1.234 53.446 52.037 0.292 0.000 1.613 76 A CB -0.586 18.508 19.000 0.157 0.000 1.767 76 A HN 2.323 nan 8.150 nan 0.000 0.657 77 T N -1.362 113.200 114.554 0.014 0.000 3.023 77 T HA 0.346 4.695 4.350 -0.001 0.000 0.266 77 T C 0.998 175.603 174.700 -0.159 0.000 1.093 77 T CA 1.036 62.979 62.100 -0.262 0.000 1.129 77 T CB -0.526 68.125 68.868 -0.362 0.000 0.899 77 T HN 1.026 nan 8.240 nan 0.000 0.491 78 G N 1.583 110.274 108.800 -0.180 0.000 2.434 78 G HA2 0.542 4.502 3.960 -0.001 0.000 0.330 78 G HA3 0.542 4.502 3.960 -0.001 0.000 0.330 78 G C -0.394 174.540 174.900 0.057 0.000 1.155 78 G CA -1.177 43.795 45.100 -0.215 0.000 0.917 78 G HN 0.646 nan 8.290 nan 0.000 0.493 79 K N -0.077 120.453 120.400 0.215 0.000 2.187 79 K HA 0.547 4.866 4.320 -0.001 0.000 0.247 79 K C 0.407 177.187 176.600 0.300 0.000 1.019 79 K CA -0.144 56.278 56.287 0.226 0.000 0.893 79 K CB 0.519 33.108 32.500 0.149 0.000 1.025 79 K HN 0.466 nan 8.250 nan 0.000 0.500 80 A N 1.405 124.330 122.820 0.174 0.000 2.445 80 A HA 0.240 4.559 4.320 -0.001 0.000 0.242 80 A C 0.236 177.874 177.584 0.090 0.000 1.075 80 A CA -0.401 51.717 52.037 0.136 0.000 0.777 80 A CB -0.225 18.818 19.000 0.072 0.000 1.013 80 A HN 0.711 nan 8.150 nan 0.000 0.493 81 L N 2.237 123.500 121.223 0.067 0.000 3.291 81 L HA 0.152 4.491 4.340 -0.001 0.000 0.307 81 L C 0.543 177.405 176.870 -0.013 0.000 1.303 81 L CA -0.291 54.548 54.840 -0.003 0.000 0.949 81 L CB 0.109 42.140 42.059 -0.047 0.000 1.375 81 L HN 0.894 nan 8.230 nan 0.000 0.596 82 T N -3.732 110.821 114.554 -0.002 0.000 2.900 82 T HA 0.151 4.500 4.350 -0.001 0.000 0.307 82 T C -1.691 172.991 174.700 -0.029 0.000 1.065 82 T CA -1.259 60.831 62.100 -0.017 0.000 1.105 82 T CB 0.938 69.804 68.868 -0.003 0.000 0.979 82 T HN -0.094 nan 8.240 nan 0.000 0.544 83 P HA -0.208 nan 4.420 nan 0.000 0.217 83 P C 1.541 178.828 177.300 -0.022 0.000 1.151 83 P CA 1.461 64.540 63.100 -0.035 0.000 0.849 83 P CB -0.034 31.641 31.700 -0.042 0.000 0.787 84 D N -0.391 119.997 120.400 -0.019 0.000 2.117 84 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 84 D C 1.882 178.170 176.300 -0.020 0.000 0.987 84 D CA 1.262 55.252 54.000 -0.016 0.000 0.829 84 D CB -0.982 39.810 40.800 -0.013 0.000 0.961 84 D HN 0.222 nan 8.370 nan 0.000 0.460 85 L N 0.842 122.052 121.223 -0.022 0.000 2.044 85 L HA -0.091 4.249 4.340 -0.001 0.000 0.205 85 L C 3.056 179.903 176.870 -0.038 0.000 1.075 85 L CA 1.711 56.532 54.840 -0.032 0.000 0.747 85 L CB -1.002 41.040 42.059 -0.028 0.000 0.903 85 L HN 0.193 nan 8.230 nan 0.000 0.435 86 T N -2.429 112.109 114.554 -0.026 0.000 2.867 86 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 86 T C 1.982 176.688 174.700 0.010 0.000 1.057 86 T CA 0.807 62.901 62.100 -0.010 0.000 1.136 86 T CB -0.289 68.577 68.868 -0.003 0.000 0.874 86 T HN 0.229 nan 8.240 nan 0.000 0.466 87 R N 1.052 121.556 120.500 0.005 0.000 2.148 87 R HA -0.006 4.334 4.340 -0.001 0.000 0.227 87 R C 2.084 178.388 176.300 0.007 0.000 1.103 87 R CA 1.380 57.490 56.100 0.017 0.000 0.983 87 R CB -0.230 30.075 30.300 0.008 0.000 0.874 87 R HN 0.417 nan 8.270 nan 0.000 0.451 88 D N 0.546 120.936 120.400 -0.017 0.000 2.183 88 D HA -0.078 4.562 4.640 -0.001 0.000 0.203 88 D C 1.884 178.150 176.300 -0.057 0.000 0.969 88 D CA 0.913 54.892 54.000 -0.035 0.000 0.842 88 D CB 0.061 40.831 40.800 -0.049 0.000 0.957 88 D HN 0.181 nan 8.370 nan 0.000 0.484 89 L N -0.038 121.140 121.223 -0.074 0.000 2.072 89 L HA 0.094 4.433 4.340 -0.001 0.000 0.205 89 L C 1.231 178.107 176.870 0.010 0.000 1.079 89 L CA 0.730 55.490 54.840 -0.133 0.000 0.752 89 L CB -0.593 41.379 42.059 -0.145 0.000 0.906 89 L HN 0.109 nan 8.230 nan 0.000 0.436 90 G N -1.387 107.454 108.800 0.068 0.000 2.705 90 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.686 90 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.686 90 G C -0.071 174.943 174.900 0.190 0.000 1.285 90 G CA -0.104 45.074 45.100 0.131 0.000 0.800 90 G HN 0.081 nan 8.290 nan 0.000 0.611 91 F N 1.053 121.048 119.950 0.075 0.000 2.091 91 F HA -0.109 4.417 4.527 -0.001 0.000 0.299 91 F C 2.309 178.161 175.800 0.088 0.000 1.103 91 F CA 2.778 60.822 58.000 0.074 0.000 1.228 91 F CB -0.061 38.970 39.000 0.051 0.000 0.984 91 F HN 0.532 nan 8.300 nan 0.000 0.477 92 D N -0.726 119.758 120.400 0.140 0.000 2.116 92 D HA -0.280 4.359 4.640 -0.001 0.000 0.193 92 D C 2.002 178.292 176.300 -0.015 0.000 0.998 92 D CA 1.963 55.988 54.000 0.042 0.000 0.836 92 D CB -0.995 39.888 40.800 0.138 0.000 0.951 92 D HN 0.488 nan 8.370 nan 0.000 0.449 93 Y N 1.219 121.501 120.300 -0.029 0.000 2.145 93 Y HA -0.161 4.388 4.550 -0.001 0.000 0.286 93 Y C 2.212 178.105 175.900 -0.012 0.000 1.145 93 Y CA 1.364 59.464 58.100 0.001 0.000 1.148 93 Y CB -0.405 38.057 38.460 0.004 0.000 0.981 93 Y HN -0.077 nan 8.280 nan 0.000 0.507 94 L N 0.180 121.386 121.223 -0.029 0.000 2.012 94 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 94 L C 2.736 179.482 176.870 -0.207 0.000 1.073 94 L CA 1.991 56.762 54.840 -0.115 0.000 0.748 94 L CB -0.819 41.205 42.059 -0.057 0.000 0.891 94 L HN 0.329 nan 8.230 nan 0.000 0.431 95 Q N -0.125 119.435 119.800 -0.401 0.000 2.061 95 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 95 Q C 2.312 178.175 176.000 -0.228 0.000 0.984 95 Q CA 2.229 57.784 55.803 -0.414 0.000 0.846 95 Q CB 0.059 28.380 28.738 -0.693 0.000 0.902 95 Q HN 0.458 nan 8.270 nan 0.000 0.421 96 S N 0.208 115.784 115.700 -0.205 0.000 2.368 96 S HA -0.131 4.339 4.470 -0.001 0.000 0.224 96 S C 1.452 175.982 174.600 -0.116 0.000 1.029 96 S CA 1.128 59.226 58.200 -0.169 0.000 0.988 96 S CB -0.473 62.659 63.200 -0.112 0.000 0.838 96 S HN 0.439 nan 8.310 nan 0.000 0.462 97 F N 2.182 121.962 119.950 -0.283 0.000 2.102 97 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 97 F C 1.853 177.647 175.800 -0.010 0.000 1.105 97 F CA 1.312 59.200 58.000 -0.187 0.000 1.239 97 F CB -0.290 38.413 39.000 -0.495 0.000 0.991 97 F HN 0.095 nan 8.300 nan 0.000 0.474 98 I N -0.730 119.958 120.570 0.196 0.000 2.756 98 I HA -0.236 3.934 4.170 -0.001 0.000 0.262 98 I C 1.984 178.128 176.117 0.044 0.000 1.225 98 I CA 1.123 62.530 61.300 0.177 0.000 1.472 98 I CB -0.738 37.342 38.000 0.134 0.000 1.094 98 I HN 0.124 nan 8.210 nan 0.000 0.454 99 T N -0.026 114.480 114.554 -0.080 0.000 2.833 99 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 99 T C 1.495 176.084 174.700 -0.185 0.000 1.054 99 T CA 1.295 63.290 62.100 -0.175 0.000 1.135 99 T CB -0.309 68.378 68.868 -0.301 0.000 0.869 99 T HN 0.291 nan 8.240 nan 0.000 0.466 100 Y N 1.677 121.906 120.300 -0.117 0.000 2.639 100 Y HA 0.339 4.889 4.550 -0.001 0.000 0.297 100 Y C 1.288 177.144 175.900 -0.073 0.000 1.151 100 Y CA 0.055 58.078 58.100 -0.129 0.000 1.335 100 Y CB -0.831 37.485 38.460 -0.239 0.000 0.994 100 Y HN 0.332 nan 8.280 nan 0.000 0.548 101 A N -0.219 122.660 122.820 0.099 0.000 2.435 101 A HA 0.051 4.370 4.320 -0.001 0.000 0.686 101 A C 0.442 178.074 177.584 0.080 0.000 0.138 101 A CA -0.119 51.956 52.037 0.063 0.000 0.024 101 A CB -1.490 17.524 19.000 0.024 0.000 3.974 101 A HN 0.534 nan 8.150 nan 0.000 0.548 102 S N 0.848 116.532 115.700 -0.027 0.000 2.718 102 S HA 0.894 5.363 4.470 -0.001 0.000 0.300 102 S C -2.794 171.705 174.600 -0.168 0.000 1.117 102 S CA -1.415 56.650 58.200 -0.225 0.000 1.002 102 S CB 1.398 64.408 63.200 -0.316 0.000 1.092 102 S HN 0.800 nan 8.310 nan 0.000 0.542 103 P HA 0.259 nan 4.420 nan 0.000 0.265 103 P C -0.590 176.635 177.300 -0.126 0.000 1.193 103 P CA 0.143 63.167 63.100 -0.127 0.000 0.765 103 P CB 0.153 31.781 31.700 -0.120 0.000 0.823 104 A N 3.641 126.396 122.820 -0.108 0.000 2.425 104 A HA 0.518 4.837 4.320 -0.001 0.000 0.242 104 A C 1.105 178.595 177.584 -0.155 0.000 1.077 104 A CA 0.411 52.372 52.037 -0.127 0.000 0.781 104 A CB -0.266 18.665 19.000 -0.116 0.000 1.020 104 A HN 0.593 nan 8.150 nan 0.000 0.494 105 G N 0.496 109.168 108.800 -0.214 0.000 2.504 105 G HA2 0.474 4.433 3.960 -0.001 0.000 0.257 105 G HA3 0.474 4.433 3.960 -0.001 0.000 0.257 105 G C 0.367 175.069 174.900 -0.331 0.000 1.451 105 G CA -0.830 44.092 45.100 -0.297 0.000 1.059 105 G HN 0.601 nan 8.290 nan 0.000 0.550 106 M N 0.781 120.082 119.600 -0.498 0.000 2.232 106 M HA 0.209 4.688 4.480 -0.001 0.000 0.321 106 M C -2.041 174.002 176.300 -0.428 0.000 1.101 106 M CA -1.847 53.251 55.300 -0.337 0.000 1.181 106 M CB 0.205 32.729 32.600 -0.127 0.000 1.432 106 M HN 0.102 nan 8.290 nan 0.000 0.457 107 P HA 0.144 nan 4.420 nan 0.000 0.270 107 P C 0.191 177.224 177.300 -0.446 0.000 1.223 107 P CA 0.204 63.076 63.100 -0.379 0.000 0.785 107 P CB 0.466 31.895 31.700 -0.452 0.000 0.923 108 N N -0.662 117.832 118.700 -0.344 0.000 2.292 108 N HA -0.200 4.540 4.740 -0.001 0.000 0.219 108 N C 0.830 176.402 175.510 0.104 0.000 1.011 108 N CA 2.507 55.453 53.050 -0.173 0.000 2.776 108 N CB -1.547 36.728 38.487 -0.354 0.000 0.819 108 N HN 0.754 nan 8.380 nan 0.000 0.457 109 W N 0.950 122.281 121.300 0.052 0.000 2.835 109 W HA 0.550 5.210 4.660 -0.001 0.000 0.278 109 W C 0.614 177.179 176.519 0.077 0.000 1.075 109 W CA 0.458 57.863 57.345 0.101 0.000 1.439 109 W CB -0.542 29.032 29.460 0.190 0.000 0.927 109 W HN 0.105 nan 8.180 nan 0.000 0.604 110 G N 2.167 110.501 108.800 -0.776 0.000 2.634 110 G HA2 0.262 4.222 3.960 -0.001 0.000 0.255 110 G HA3 0.262 4.222 3.960 -0.001 0.000 0.255 110 G C -0.180 174.533 174.900 -0.311 0.000 1.205 110 G CA 0.081 44.713 45.100 -0.781 0.000 0.884 110 G HN -0.023 nan 8.290 nan 0.000 0.549 111 T N -1.676 112.734 114.554 -0.240 0.000 2.860 111 T HA 0.233 4.582 4.350 -0.001 0.000 0.299 111 T C 1.903 176.524 174.700 -0.133 0.000 1.045 111 T CA 0.456 62.477 62.100 -0.131 0.000 1.071 111 T CB 0.605 69.414 68.868 -0.099 0.000 0.985 111 T HN 0.749 nan 8.240 nan 0.000 0.537 112 S N 2.058 117.703 115.700 -0.091 0.000 2.470 112 S HA 0.230 4.699 4.470 -0.001 0.000 0.225 112 S C 1.792 176.346 174.600 -0.076 0.000 1.006 112 S CA 0.668 58.819 58.200 -0.081 0.000 0.934 112 S CB -0.443 62.723 63.200 -0.058 0.000 0.778 112 S HN 1.743 nan 8.310 nan 0.000 0.517 113 G N 0.799 109.555 108.800 -0.073 0.000 2.136 113 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.242 113 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.242 113 G C -0.336 174.538 174.900 -0.044 0.000 0.989 113 G CA 0.224 45.282 45.100 -0.070 0.000 0.682 113 G HN 0.622 nan 8.290 nan 0.000 0.522 114 E N -0.516 119.662 120.200 -0.036 0.000 2.195 114 E HA 0.733 5.083 4.350 -0.001 0.000 0.271 114 E C 0.033 176.620 176.600 -0.021 0.000 0.923 114 E CA -0.708 55.677 56.400 -0.025 0.000 0.790 114 E CB 1.796 31.480 29.700 -0.027 0.000 1.155 114 E HN 0.269 nan 8.360 nan 0.000 0.402 115 L N 1.395 122.608 121.223 -0.017 0.000 2.341 115 L HA 0.414 4.753 4.340 -0.001 0.000 0.267 115 L C 0.232 177.092 176.870 -0.017 0.000 1.009 115 L CA -0.926 53.906 54.840 -0.014 0.000 0.819 115 L CB 2.054 44.109 42.059 -0.006 0.000 1.323 115 L HN 0.585 nan 8.230 nan 0.000 0.425 116 S N 0.549 116.241 115.700 -0.013 0.000 2.624 116 S HA 0.380 4.850 4.470 -0.001 0.000 0.263 116 S C 1.085 175.679 174.600 -0.010 0.000 1.287 116 S CA -0.023 58.169 58.200 -0.012 0.000 0.990 116 S CB 1.529 64.725 63.200 -0.007 0.000 0.950 116 S HN 0.726 nan 8.310 nan 0.000 0.561 117 A N 0.462 123.276 122.820 -0.010 0.000 1.908 117 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 117 A C 2.152 179.745 177.584 0.015 0.000 1.181 117 A CA 1.732 53.767 52.037 -0.004 0.000 0.627 117 A CB -1.152 17.846 19.000 -0.003 0.000 0.818 117 A HN 0.996 nan 8.150 nan 0.000 0.445 118 E N -0.253 119.957 120.200 0.017 0.000 2.077 118 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 118 E C 2.135 178.753 176.600 0.030 0.000 0.989 118 E CA 1.493 57.910 56.400 0.028 0.000 0.800 118 E CB -0.181 29.531 29.700 0.020 0.000 0.746 118 E HN 0.789 nan 8.360 nan 0.000 0.452 119 Q N -0.023 119.786 119.800 0.015 0.000 2.119 119 Q HA -0.114 4.226 4.340 -0.001 0.000 0.201 119 Q C 2.352 178.363 176.000 0.018 0.000 0.972 119 Q CA 1.374 57.182 55.803 0.008 0.000 0.847 119 Q CB 0.100 28.835 28.738 -0.005 0.000 0.903 119 Q HN 0.181 nan 8.270 nan 0.000 0.433 120 V N 1.555 121.478 119.914 0.015 0.000 2.287 120 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 120 V C 1.499 177.613 176.094 0.033 0.000 1.053 120 V CA 2.057 64.363 62.300 0.010 0.000 1.027 120 V CB -0.460 31.352 31.823 -0.020 0.000 0.646 120 V HN 0.337 nan 8.190 nan 0.000 0.447 121 D N -0.099 120.346 120.400 0.076 0.000 2.117 121 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 121 D C 2.159 178.579 176.300 0.200 0.000 0.982 121 D CA 1.051 55.164 54.000 0.188 0.000 0.828 121 D CB -0.277 40.658 40.800 0.226 0.000 0.967 121 D HN 0.324 nan 8.370 nan 0.000 0.464 122 L N -0.211 121.084 121.223 0.120 0.000 2.042 122 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 122 L C 2.346 179.285 176.870 0.116 0.000 1.076 122 L CA 0.825 55.726 54.840 0.102 0.000 0.749 122 L CB -0.291 41.788 42.059 0.034 0.000 0.893 122 L HN 0.076 nan 8.230 nan 0.000 0.432 123 M N -0.206 119.444 119.600 0.082 0.000 2.132 123 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 123 M C 2.303 178.698 176.300 0.158 0.000 1.065 123 M CA 2.010 57.369 55.300 0.098 0.000 1.122 123 M CB -0.528 32.116 32.600 0.074 0.000 1.365 123 M HN 0.191 nan 8.290 nan 0.000 0.411 124 A N 0.123 123.012 122.820 0.115 0.000 1.902 124 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 124 A C 2.044 179.774 177.584 0.244 0.000 1.181 124 A CA 2.023 54.108 52.037 0.080 0.000 0.623 124 A CB -0.974 17.897 19.000 -0.215 0.000 0.818 124 A HN 0.622 nan 8.150 nan 0.000 0.443 125 N N -1.494 117.411 118.700 0.342 0.000 2.142 125 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 125 N C 1.643 177.288 175.510 0.226 0.000 1.023 125 N CA 1.678 54.908 53.050 0.300 0.000 0.852 125 N CB -0.578 38.057 38.487 0.246 0.000 0.998 125 N HN 0.675 nan 8.380 nan 0.000 0.424 126 Y N 1.931 122.278 120.300 0.078 0.000 2.165 126 Y HA -0.100 4.450 4.550 -0.001 0.000 0.286 126 Y C 2.174 178.070 175.900 -0.007 0.000 1.155 126 Y CA 1.358 59.465 58.100 0.012 0.000 1.164 126 Y CB -0.377 38.001 38.460 -0.136 0.000 0.978 126 Y HN -0.020 nan 8.280 nan 0.000 0.513 127 L N -0.270 121.016 121.223 0.104 0.000 2.275 127 L HA -0.191 4.149 4.340 -0.001 0.000 0.215 127 L C 1.957 178.803 176.870 -0.041 0.000 1.119 127 L CA 0.798 55.628 54.840 -0.017 0.000 0.790 127 L CB -0.380 41.711 42.059 0.052 0.000 0.919 127 L HN 0.323 nan 8.230 nan 0.000 0.443 128 L N -0.718 120.517 121.223 0.020 0.000 2.509 128 L HA 0.077 4.416 4.340 -0.001 0.000 0.222 128 L C 0.726 177.584 176.870 -0.019 0.000 1.123 128 L CA 0.006 54.861 54.840 0.024 0.000 0.856 128 L CB 0.069 42.182 42.059 0.090 0.000 0.985 128 L HN 0.165 nan 8.230 nan 0.000 0.456 129 L N -0.815 120.372 121.223 -0.059 0.000 2.387 129 L HA 0.257 4.596 4.340 -0.001 0.000 0.266 129 L C -0.135 176.656 176.870 -0.130 0.000 1.059 129 L CA -0.676 54.118 54.840 -0.077 0.000 0.801 129 L CB 0.886 42.930 42.059 -0.024 0.000 1.223 129 L HN -0.057 nan 8.230 nan 0.000 0.456 130 D N 2.726 123.058 120.400 -0.115 0.000 2.316 130 D HA 0.221 4.860 4.640 -0.001 0.000 0.245 130 D C -2.158 174.077 176.300 -0.109 0.000 1.171 130 D CA -0.850 53.088 54.000 -0.103 0.000 0.856 130 D CB 1.129 41.884 40.800 -0.075 0.000 1.090 130 D HN 0.254 nan 8.370 nan 0.000 0.476 131 P HA 0.273 nan 4.420 nan 0.000 0.282 131 P C -0.960 176.348 177.300 0.013 0.000 1.249 131 P CA -0.547 62.533 63.100 -0.034 0.000 0.806 131 P CB 1.372 33.035 31.700 -0.061 0.000 0.984 132 A N 2.189 125.041 122.820 0.053 0.000 2.279 132 A HA 0.643 4.962 4.320 -0.001 0.000 0.303 132 A C 0.175 177.808 177.584 0.082 0.000 1.108 132 A CA -0.598 51.473 52.037 0.058 0.000 0.830 132 A CB 0.323 19.356 19.000 0.054 0.000 1.106 132 A HN 0.636 nan 8.150 nan 0.000 0.493 133 A N 2.156 125.030 122.820 0.089 0.000 2.363 133 A HA 0.627 4.947 4.320 -0.001 0.000 0.270 133 A C -2.284 175.343 177.584 0.072 0.000 1.121 133 A CA -1.234 50.852 52.037 0.082 0.000 0.800 133 A CB -0.607 18.524 19.000 0.218 0.000 1.052 133 A HN 0.633 nan 8.150 nan 0.000 0.493 134 P HA 0.271 nan 4.420 nan 0.000 0.271 134 P C -2.470 175.009 177.300 0.298 0.000 1.233 134 P CA -0.768 62.303 63.100 -0.049 0.000 0.789 134 P CB -0.265 31.092 31.700 -0.571 0.000 0.951 135 P HA 0.030 nan 4.420 nan 0.000 0.267 135 P C -0.007 177.598 177.300 0.509 0.000 1.200 135 P CA 0.365 63.679 63.100 0.357 0.000 0.772 135 P CB 0.365 32.230 31.700 0.275 0.000 0.855 136 E N 1.163 121.564 120.200 0.334 0.000 2.376 136 E HA 0.292 4.641 4.350 -0.001 0.000 0.254 136 E C -0.772 175.980 176.600 0.253 0.000 1.213 136 E CA 0.049 56.586 56.400 0.229 0.000 0.945 136 E CB 0.331 30.096 29.700 0.109 0.000 1.057 136 E HN 0.335 nan 8.360 nan 0.000 0.479 137 F N 0.106 120.058 119.950 0.002 0.000 3.090 137 F HA 0.380 4.906 4.527 -0.001 0.000 0.381 137 F C 0.142 175.918 175.800 -0.040 0.000 1.231 137 F CA -0.313 57.688 58.000 0.002 0.000 1.177 137 F CB 0.744 39.750 39.000 0.010 0.000 1.598 137 F HN 0.409 nan 8.300 nan 0.000 0.589 138 G N 2.626 111.332 108.800 -0.155 0.000 2.702 138 G HA2 0.277 4.237 3.960 -0.001 0.000 0.254 138 G HA3 0.277 4.237 3.960 -0.001 0.000 0.254 138 G C 0.715 175.524 174.900 -0.151 0.000 1.380 138 G CA -0.519 44.514 45.100 -0.111 0.000 1.042 138 G HN 0.554 nan 8.290 nan 0.000 0.557 139 M N -0.134 119.402 119.600 -0.108 0.000 2.106 139 M HA -0.048 4.431 4.480 -0.001 0.000 0.259 139 M C 2.338 178.574 176.300 -0.106 0.000 1.068 139 M CA 2.009 57.251 55.300 -0.096 0.000 1.100 139 M CB -0.453 32.100 32.600 -0.079 0.000 1.351 139 M HN 0.621 nan 8.290 nan 0.000 0.404 140 K N -0.567 119.762 120.400 -0.118 0.000 2.032 140 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 140 K C 1.694 178.199 176.600 -0.158 0.000 1.048 140 K CA 2.062 58.286 56.287 -0.105 0.000 0.927 140 K CB -0.131 32.312 32.500 -0.094 0.000 0.712 140 K HN 0.316 nan 8.250 nan 0.000 0.441 141 E N 0.493 120.497 120.200 -0.328 0.000 2.077 141 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 141 E C 2.001 178.387 176.600 -0.355 0.000 0.989 141 E CA 1.605 57.672 56.400 -0.556 0.000 0.800 141 E CB -0.099 28.787 29.700 -1.356 0.000 0.746 141 E HN 0.353 nan 8.360 nan 0.000 0.452 142 M N -0.127 119.346 119.600 -0.212 0.000 2.086 142 M HA -0.122 4.357 4.480 -0.001 0.000 0.261 142 M C 2.200 178.563 176.300 0.105 0.000 1.067 142 M CA 1.477 56.833 55.300 0.095 0.000 1.116 142 M CB -0.213 32.428 32.600 0.069 0.000 1.348 142 M HN -0.013 nan 8.290 nan 0.000 0.407 143 R N 0.188 120.722 120.500 0.056 0.000 2.120 143 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 143 R C 1.905 178.325 176.300 0.199 0.000 1.123 143 R CA 1.204 57.408 56.100 0.175 0.000 0.975 143 R CB -0.278 30.097 30.300 0.125 0.000 0.866 143 R HN 0.517 nan 8.270 nan 0.000 0.446 144 E N 0.101 120.358 120.200 0.096 0.000 2.150 144 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 144 E C 1.843 178.513 176.600 0.117 0.000 0.985 144 E CA 1.510 57.957 56.400 0.079 0.000 0.814 144 E CB 0.098 29.813 29.700 0.025 0.000 0.752 144 E HN 0.311 nan 8.360 nan 0.000 0.466 145 S N -0.218 115.583 115.700 0.169 0.000 2.528 145 S HA -0.066 4.404 4.470 -0.001 0.000 0.219 145 S C 0.329 175.064 174.600 0.226 0.000 0.985 145 S CA -0.570 57.747 58.200 0.195 0.000 0.914 145 S CB -0.198 63.155 63.200 0.255 0.000 0.776 145 S HN 0.301 nan 8.310 nan 0.000 0.526 146 W N 3.933 125.246 121.300 0.022 0.000 2.381 146 W HA 0.432 5.092 4.660 -0.001 0.000 0.321 146 W C -0.632 175.852 176.519 -0.059 0.000 1.407 146 W CA -1.070 56.268 57.345 -0.012 0.000 1.274 146 W CB -0.075 29.379 29.460 -0.010 0.000 1.310 146 W HN 0.055 nan 8.180 nan 0.000 0.551 147 K N 5.306 125.579 120.400 -0.212 0.000 2.507 147 K HA 0.429 4.749 4.320 -0.001 0.000 0.252 147 K C -1.391 174.815 176.600 -0.657 0.000 0.943 147 K CA -1.016 54.972 56.287 -0.499 0.000 0.808 147 K CB 2.213 34.474 32.500 -0.397 0.000 1.142 147 K HN 0.065 nan 8.250 nan 0.000 0.426 148 V N 4.912 124.417 119.914 -0.682 0.000 2.304 148 V HA 0.087 4.206 4.120 -0.001 0.000 0.269 148 V C 0.874 176.748 176.094 -0.367 0.000 1.036 148 V CA -0.522 61.509 62.300 -0.448 0.000 0.840 148 V CB 0.428 32.025 31.823 -0.378 0.000 1.036 148 V HN 0.830 nan 8.190 nan 0.000 0.466 149 H N 3.196 122.214 119.070 -0.086 0.000 2.395 149 H HA 0.098 4.653 4.556 -0.001 0.000 0.299 149 H C 0.367 175.666 175.328 -0.048 0.000 1.070 149 H CA 1.119 57.131 56.048 -0.059 0.000 1.356 149 H CB 0.594 30.336 29.762 -0.034 0.000 1.401 149 H HN 0.395 nan 8.280 nan 0.000 0.524 150 V N 1.353 121.307 119.914 0.066 0.000 2.419 150 V HA 0.439 4.558 4.120 -0.001 0.000 0.287 150 V C 0.097 176.193 176.094 0.004 0.000 1.017 150 V CA -1.032 61.288 62.300 0.034 0.000 0.844 150 V CB 1.249 33.103 31.823 0.051 0.000 1.011 150 V HN 0.346 nan 8.190 nan 0.000 0.429 151 A N 6.496 129.307 122.820 -0.015 0.000 2.531 151 A HA 0.429 4.748 4.320 -0.001 0.000 0.236 151 A C -1.163 176.425 177.584 0.007 0.000 1.062 151 A CA -0.591 51.434 52.037 -0.019 0.000 0.760 151 A CB 0.016 19.000 19.000 -0.026 0.000 0.995 151 A HN 0.676 nan 8.150 nan 0.000 0.501 152 P HA -0.253 nan 4.420 nan 0.000 0.216 152 P C 1.251 178.574 177.300 0.038 0.000 1.154 152 P CA 1.862 64.980 63.100 0.030 0.000 0.865 152 P CB 0.067 31.778 31.700 0.018 0.000 0.789 153 E N -0.645 119.570 120.200 0.025 0.000 2.265 153 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 153 E C 0.691 177.307 176.600 0.027 0.000 0.996 153 E CA 1.283 57.698 56.400 0.024 0.000 0.832 153 E CB -1.044 28.665 29.700 0.014 0.000 0.756 153 E HN 0.343 nan 8.360 nan 0.000 0.491 154 D N 0.610 121.025 120.400 0.026 0.000 2.349 154 D HA 0.102 4.742 4.640 -0.001 0.000 0.214 154 D C 0.410 176.733 176.300 0.038 0.000 1.063 154 D CA -0.011 54.004 54.000 0.026 0.000 0.847 154 D CB 0.284 41.093 40.800 0.016 0.000 0.933 154 D HN 0.116 nan 8.370 nan 0.000 0.513 155 R N 1.067 121.600 120.500 0.055 0.000 2.577 155 R HA 0.391 4.731 4.340 -0.001 0.000 0.269 155 R C -2.226 174.129 176.300 0.092 0.000 1.084 155 R CA -1.392 54.754 56.100 0.076 0.000 1.163 155 R CB -0.087 30.273 30.300 0.100 0.000 1.100 155 R HN -0.125 nan 8.270 nan 0.000 0.547 156 P HA -0.009 nan 4.420 nan 0.000 0.269 156 P C 0.267 177.701 177.300 0.224 0.000 1.215 156 P CA 0.146 63.329 63.100 0.138 0.000 0.780 156 P CB 0.608 32.399 31.700 0.151 0.000 0.898 157 T N -2.310 112.341 114.554 0.162 0.000 3.086 157 T HA 0.129 4.479 4.350 -0.001 0.000 0.250 157 T C 0.357 175.162 174.700 0.175 0.000 1.074 157 T CA -0.054 62.165 62.100 0.198 0.000 0.988 157 T CB -0.274 68.650 68.868 0.094 0.000 0.988 157 T HN 0.629 nan 8.240 nan 0.000 0.530 158 Q N -0.232 119.540 119.800 -0.046 0.000 2.575 158 Q HA 0.333 4.672 4.340 -0.001 0.000 0.290 158 Q C -1.397 174.125 176.000 -0.797 0.000 0.963 158 Q CA -1.166 54.248 55.803 -0.647 0.000 0.783 158 Q CB 1.020 29.520 28.738 -0.397 0.000 1.467 158 Q HN 0.145 nan 8.270 nan 0.000 0.402 159 Q N 1.177 120.173 119.800 -1.340 0.000 2.255 159 Q HA 0.072 4.411 4.340 -0.001 0.000 0.280 159 Q C -0.150 175.599 176.000 -0.417 0.000 1.068 159 Q CA 0.504 55.748 55.803 -0.932 0.000 0.911 159 Q CB 0.486 28.708 28.738 -0.859 0.000 1.157 159 Q HN 0.750 nan 8.270 nan 0.000 0.380 160 M N 2.858 122.305 119.600 -0.255 0.000 2.371 160 M HA 0.108 4.588 4.480 -0.001 0.000 0.246 160 M C -0.417 175.776 176.300 -0.178 0.000 1.103 160 M CA -0.134 55.060 55.300 -0.175 0.000 1.010 160 M CB 0.100 32.635 32.600 -0.109 0.000 1.457 160 M HN 0.535 nan 8.290 nan 0.000 0.486 161 N N -0.952 117.600 118.700 -0.246 0.000 2.531 161 N HA 0.256 4.995 4.740 -0.001 0.000 0.290 161 N C -0.413 175.017 175.510 -0.132 0.000 1.257 161 N CA -0.752 52.136 53.050 -0.270 0.000 0.863 161 N CB 0.504 38.567 38.487 -0.707 0.000 1.320 161 N HN -0.068 nan 8.380 nan 0.000 0.538 162 D N -2.083 118.345 120.400 0.046 0.000 2.388 162 D HA 0.085 4.724 4.640 -0.001 0.000 0.221 162 D C -0.769 175.698 176.300 0.278 0.000 1.133 162 D CA -0.518 53.557 54.000 0.126 0.000 0.831 162 D CB -0.314 40.552 40.800 0.111 0.000 0.962 162 D HN 0.368 nan 8.370 nan 0.000 0.502 163 W N 1.330 122.629 121.300 -0.002 0.000 2.137 163 W HA 0.275 4.934 4.660 -0.001 0.000 0.344 163 W C 0.791 177.320 176.519 0.016 0.000 1.286 163 W CA -1.004 56.350 57.345 0.016 0.000 1.240 163 W CB -0.006 29.476 29.460 0.037 0.000 1.141 163 W HN -0.092 nan 8.180 nan 0.000 0.579 164 D N 2.743 123.286 120.400 0.239 0.000 2.494 164 D HA 0.109 4.748 4.640 -0.001 0.000 0.217 164 D C 1.168 177.581 176.300 0.189 0.000 1.153 164 D CA 0.062 54.153 54.000 0.151 0.000 0.954 164 D CB 0.185 41.034 40.800 0.083 0.000 1.034 164 D HN 0.306 nan 8.370 nan 0.000 0.518 165 L N 2.192 123.547 121.223 0.220 0.000 2.042 165 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 165 L C 2.074 179.052 176.870 0.179 0.000 1.076 165 L CA 1.091 56.072 54.840 0.234 0.000 0.749 165 L CB -0.211 41.989 42.059 0.233 0.000 0.893 165 L HN 0.386 nan 8.230 nan 0.000 0.432 166 E N -0.231 120.067 120.200 0.164 0.000 2.265 166 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 166 E C 1.224 177.891 176.600 0.112 0.000 0.996 166 E CA 0.812 57.318 56.400 0.177 0.000 0.832 166 E CB -0.106 29.725 29.700 0.218 0.000 0.756 166 E HN 0.341 nan 8.360 nan 0.000 0.491 167 N N 0.340 119.090 118.700 0.083 0.000 2.270 167 N HA 0.027 4.766 4.740 -0.001 0.000 0.198 167 N C -0.383 175.182 175.510 0.092 0.000 1.117 167 N CA -0.136 52.950 53.050 0.061 0.000 0.845 167 N CB 0.292 38.825 38.487 0.078 0.000 0.980 167 N HN -0.005 nan 8.380 nan 0.000 0.486 168 L N 0.577 121.853 121.223 0.088 0.000 2.417 168 L HA 0.381 4.720 4.340 -0.001 0.000 0.268 168 L C -0.896 175.995 176.870 0.034 0.000 1.158 168 L CA 0.109 55.031 54.840 0.136 0.000 0.819 168 L CB 0.209 42.377 42.059 0.181 0.000 1.112 168 L HN -0.097 nan 8.230 nan 0.000 0.458 169 F N 2.461 122.347 119.950 -0.108 0.000 2.482 169 F HA 0.418 4.944 4.527 -0.001 0.000 0.331 169 F C 0.300 176.082 175.800 -0.030 0.000 1.115 169 F CA -0.418 57.472 58.000 -0.184 0.000 0.955 169 F CB 1.921 40.610 39.000 -0.519 0.000 1.136 169 F HN 0.394 nan 8.300 nan 0.000 0.452 170 S N 3.245 119.049 115.700 0.172 0.000 2.448 170 S HA 0.685 5.154 4.470 -0.001 0.000 0.320 170 S C -1.078 173.639 174.600 0.194 0.000 1.071 170 S CA -0.474 57.840 58.200 0.190 0.000 1.113 170 S CB 0.228 63.545 63.200 0.194 0.000 0.972 170 S HN 0.361 nan 8.310 nan 0.000 0.465 171 V N 5.275 125.283 119.914 0.157 0.000 2.417 171 V HA 0.387 4.507 4.120 -0.001 0.000 0.291 171 V C 0.456 176.600 176.094 0.083 0.000 1.024 171 V CA -0.783 61.581 62.300 0.106 0.000 0.861 171 V CB 1.746 33.642 31.823 0.121 0.000 0.985 171 V HN 0.847 nan 8.190 nan 0.000 0.436 172 T N 6.793 121.376 114.554 0.048 0.000 2.799 172 T HA 0.342 4.691 4.350 -0.001 0.000 0.296 172 T C 0.138 174.832 174.700 -0.009 0.000 0.947 172 T CA 0.134 62.245 62.100 0.018 0.000 1.141 172 T CB -0.033 68.817 68.868 -0.029 0.000 0.891 172 T HN 0.388 nan 8.240 nan 0.000 0.533 173 L N 4.806 126.036 121.223 0.013 0.000 2.417 173 L HA 0.362 4.702 4.340 -0.001 0.000 0.258 173 L C 1.856 178.729 176.870 0.005 0.000 1.088 173 L CA -0.628 54.225 54.840 0.020 0.000 0.975 173 L CB 0.212 42.294 42.059 0.039 0.000 1.341 173 L HN 0.682 nan 8.230 nan 0.000 0.431 174 R N 1.248 121.732 120.500 -0.026 0.000 2.264 174 R HA -0.253 4.086 4.340 -0.001 0.000 0.223 174 R C 1.162 177.438 176.300 -0.040 0.000 1.090 174 R CA 2.798 58.864 56.100 -0.057 0.000 0.857 174 R CB 0.070 30.304 30.300 -0.110 0.000 0.835 174 R HN 0.574 nan 8.270 nan 0.000 0.428 175 D N -0.349 120.052 120.400 0.002 0.000 2.190 175 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 175 D C 1.471 177.763 176.300 -0.015 0.000 0.992 175 D CA 1.623 55.624 54.000 0.002 0.000 0.854 175 D CB -0.239 40.603 40.800 0.069 0.000 0.936 175 D HN 0.501 nan 8.370 nan 0.000 0.462 176 A N -0.299 122.521 122.820 -0.001 0.000 2.238 176 A HA 0.397 4.717 4.320 -0.001 0.000 0.208 176 A C 1.759 179.329 177.584 -0.023 0.000 1.177 176 A CA 0.918 52.948 52.037 -0.013 0.000 0.804 176 A CB -0.433 18.572 19.000 0.008 0.000 0.823 176 A HN 0.256 nan 8.150 nan 0.000 0.482 177 G N -0.864 107.926 108.800 -0.016 0.000 2.221 177 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.265 177 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.265 177 G C -0.083 174.831 174.900 0.024 0.000 1.041 177 G CA 0.623 45.726 45.100 0.006 0.000 0.807 177 G HN 0.673 nan 8.290 nan 0.000 0.502 178 Q N -1.070 118.745 119.800 0.025 0.000 2.445 178 Q HA 0.823 5.163 4.340 -0.001 0.000 0.281 178 Q C 0.395 176.423 176.000 0.047 0.000 1.101 178 Q CA -0.919 54.906 55.803 0.037 0.000 0.833 178 Q CB 2.146 30.905 28.738 0.036 0.000 1.416 178 Q HN 0.753 nan 8.270 nan 0.000 0.451 179 I N -2.553 118.053 120.570 0.061 0.000 2.730 179 I HA 0.908 5.077 4.170 -0.001 0.000 0.298 179 I C -1.262 174.907 176.117 0.087 0.000 1.089 179 I CA -1.234 60.112 61.300 0.078 0.000 1.041 179 I CB 2.177 40.232 38.000 0.093 0.000 1.235 179 I HN 0.551 nan 8.210 nan 0.000 0.423 180 A N 6.605 129.482 122.820 0.096 0.000 2.303 180 A HA 0.771 5.090 4.320 -0.001 0.000 0.320 180 A C -0.684 176.973 177.584 0.122 0.000 1.192 180 A CA -0.637 51.460 52.037 0.099 0.000 0.821 180 A CB 0.960 20.016 19.000 0.094 0.000 1.188 180 A HN 0.767 nan 8.150 nan 0.000 0.492 181 L N 3.971 125.263 121.223 0.115 0.000 2.255 181 L HA 0.447 4.787 4.340 -0.001 0.000 0.289 181 L C -0.694 176.201 176.870 0.042 0.000 1.046 181 L CA 0.025 54.937 54.840 0.120 0.000 0.816 181 L CB 0.515 42.686 42.059 0.186 0.000 1.197 181 L HN 0.561 nan 8.230 nan 0.000 0.427 182 I N 2.285 122.920 120.570 0.109 0.000 2.433 182 I HA 0.221 4.390 4.170 -0.001 0.000 0.292 182 I C 0.053 176.251 176.117 0.135 0.000 1.001 182 I CA -0.676 60.699 61.300 0.124 0.000 1.119 182 I CB 2.216 40.388 38.000 0.287 0.000 1.289 182 I HN 0.529 nan 8.210 nan 0.000 0.438 183 D N 4.651 125.058 120.400 0.012 0.000 2.450 183 D HA 0.007 4.646 4.640 -0.001 0.000 0.247 183 D C 1.152 177.520 176.300 0.112 0.000 1.162 183 D CA 0.309 54.298 54.000 -0.019 0.000 0.879 183 D CB 1.833 42.537 40.800 -0.159 0.000 1.163 183 D HN 0.832 nan 8.370 nan 0.000 0.472 184 G N 2.234 111.146 108.800 0.186 0.000 2.509 184 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 184 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 184 G C 1.344 176.274 174.900 0.049 0.000 1.124 184 G CA 0.944 46.231 45.100 0.312 0.000 0.776 184 G HN 0.535 nan 8.290 nan 0.000 0.547 185 S N -0.672 114.903 115.700 -0.208 0.000 2.564 185 S HA -0.018 4.452 4.470 -0.001 0.000 0.231 185 S C 2.109 176.216 174.600 -0.822 0.000 1.067 185 S CA 1.147 59.094 58.200 -0.421 0.000 0.908 185 S CB -0.084 63.005 63.200 -0.187 0.000 0.809 185 S HN 0.335 nan 8.310 nan 0.000 0.491 186 T N -2.614 111.568 114.554 -0.620 0.000 3.037 186 T HA 0.177 4.527 4.350 -0.001 0.000 0.251 186 T C 0.407 174.776 174.700 -0.553 0.000 1.079 186 T CA 0.326 62.106 62.100 -0.534 0.000 1.067 186 T CB -0.785 67.929 68.868 -0.256 0.000 0.948 186 T HN 0.369 nan 8.240 nan 0.000 0.496 187 Y N 0.384 120.592 120.300 -0.152 0.000 4.668 187 Y HA -0.188 4.362 4.550 -0.001 0.000 0.234 187 Y C 0.319 176.157 175.900 -0.104 0.000 1.056 187 Y CA 0.078 58.067 58.100 -0.184 0.000 2.025 187 Y CB -2.746 35.411 38.460 -0.505 0.000 1.613 187 Y HN 0.584 nan 8.280 nan 0.000 0.653 188 E N 1.321 121.502 120.200 -0.031 0.000 2.338 188 E HA 0.387 4.736 4.350 -0.001 0.000 0.272 188 E C 0.018 176.595 176.600 -0.038 0.000 1.029 188 E CA -0.475 55.903 56.400 -0.036 0.000 0.872 188 E CB 0.474 30.118 29.700 -0.094 0.000 1.015 188 E HN 0.350 nan 8.360 nan 0.000 0.417 189 I N 6.392 126.956 120.570 -0.010 0.000 2.389 189 I HA -0.043 4.127 4.170 -0.001 0.000 0.295 189 I C 1.385 177.462 176.117 -0.067 0.000 1.117 189 I CA -0.192 61.103 61.300 -0.008 0.000 1.317 189 I CB 0.425 38.440 38.000 0.024 0.000 1.431 189 I HN 0.480 nan 8.210 nan 0.000 0.521 190 K N 2.948 123.247 120.400 -0.169 0.000 2.097 190 K HA -0.023 4.296 4.320 -0.001 0.000 0.205 190 K C 0.865 177.429 176.600 -0.061 0.000 1.050 190 K CA 0.908 57.020 56.287 -0.291 0.000 0.938 190 K CB -0.001 31.967 32.500 -0.886 0.000 0.718 190 K HN 0.657 nan 8.250 nan 0.000 0.442 191 T N -1.055 113.509 114.554 0.016 0.000 2.893 191 T HA 0.335 4.685 4.350 -0.001 0.000 0.337 191 T C -1.947 172.810 174.700 0.095 0.000 1.587 191 T CA -0.721 61.443 62.100 0.107 0.000 1.066 191 T CB 1.422 70.430 68.868 0.233 0.000 1.414 191 T HN -0.239 nan 8.240 nan 0.000 0.488 192 V N 4.782 124.747 119.914 0.085 0.000 2.407 192 V HA 0.570 4.690 4.120 -0.001 0.000 0.291 192 V C -0.315 175.822 176.094 0.071 0.000 1.018 192 V CA -0.702 61.642 62.300 0.074 0.000 0.842 192 V CB 1.327 33.184 31.823 0.056 0.000 0.996 192 V HN 0.772 nan 8.190 nan 0.000 0.426 193 L N 3.776 125.043 121.223 0.073 0.000 2.325 193 L HA 0.626 4.966 4.340 -0.001 0.000 0.278 193 L C -0.620 176.279 176.870 0.047 0.000 1.023 193 L CA -0.606 54.270 54.840 0.060 0.000 0.811 193 L CB 1.978 44.078 42.059 0.068 0.000 1.249 193 L HN 0.547 nan 8.230 nan 0.000 0.431 194 D N -0.253 120.168 120.400 0.035 0.000 2.168 194 D HA 0.368 5.007 4.640 -0.001 0.000 0.246 194 D C 0.572 176.893 176.300 0.035 0.000 1.050 194 D CA -0.099 53.919 54.000 0.030 0.000 0.857 194 D CB 1.862 42.674 40.800 0.020 0.000 1.169 194 D HN 0.658 nan 8.370 nan 0.000 0.453 195 T N -1.172 113.410 114.554 0.047 0.000 3.016 195 T HA 0.486 4.835 4.350 -0.001 0.000 0.271 195 T C 1.194 175.951 174.700 0.095 0.000 0.968 195 T CA 0.366 62.506 62.100 0.066 0.000 0.891 195 T CB 0.551 69.462 68.868 0.071 0.000 1.149 195 T HN 0.564 nan 8.240 nan 0.000 0.524 196 G N 1.320 110.163 108.800 0.073 0.000 3.146 196 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.242 196 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.242 196 G C -0.650 174.260 174.900 0.017 0.000 1.853 196 G CA -0.360 44.788 45.100 0.080 0.000 1.465 196 G HN 0.454 nan 8.290 nan 0.000 0.537 197 Y N 1.944 122.250 120.300 0.010 0.000 2.374 197 Y HA 0.677 5.227 4.550 -0.001 0.000 0.322 197 Y C 1.189 177.080 175.900 -0.015 0.000 1.275 197 Y CA -0.055 58.043 58.100 -0.004 0.000 1.307 197 Y CB 1.045 39.501 38.460 -0.008 0.000 1.282 197 Y HN 0.929 nan 8.280 nan 0.000 0.509 198 A N 1.486 124.373 122.820 0.111 0.000 2.583 198 A HA 0.212 4.532 4.320 -0.001 0.000 0.249 198 A C -0.302 177.313 177.584 0.052 0.000 1.035 198 A CA -0.173 51.880 52.037 0.026 0.000 0.777 198 A CB -0.829 18.132 19.000 -0.066 0.000 0.942 198 A HN 0.513 nan 8.150 nan 0.000 0.516 199 V N 3.771 123.708 119.914 0.037 0.000 2.530 199 V HA 0.100 4.220 4.120 -0.001 0.000 0.282 199 V C 1.296 177.415 176.094 0.041 0.000 1.048 199 V CA 0.265 62.595 62.300 0.050 0.000 0.997 199 V CB 0.952 32.804 31.823 0.048 0.000 0.987 199 V HN 1.108 nan 8.190 nan 0.000 0.477 200 H N 4.509 123.571 119.070 -0.014 0.000 2.388 200 H HA 0.379 4.934 4.556 -0.001 0.000 0.304 200 H C 0.437 175.801 175.328 0.060 0.000 1.049 200 H CA 1.416 57.467 56.048 0.004 0.000 1.371 200 H CB 0.439 30.187 29.762 -0.024 0.000 1.436 200 H HN 0.654 nan 8.280 nan 0.000 0.544 201 I N -3.054 117.531 120.570 0.024 0.000 3.006 201 I HA 0.528 4.697 4.170 -0.001 0.000 0.306 201 I C -1.079 174.914 176.117 -0.207 0.000 1.250 201 I CA -1.056 60.161 61.300 -0.138 0.000 0.996 201 I CB 2.712 40.550 38.000 -0.271 0.000 1.261 201 I HN -0.240 nan 8.210 nan 0.000 0.442 202 S N 2.542 117.954 115.700 -0.481 0.000 2.482 202 S HA 0.708 5.178 4.470 -0.001 0.000 0.303 202 S C -0.634 173.721 174.600 -0.409 0.000 1.091 202 S CA -0.799 57.249 58.200 -0.254 0.000 1.057 202 S CB 1.333 64.538 63.200 0.009 0.000 1.031 202 S HN 0.448 nan 8.310 nan 0.000 0.485 203 R N 1.705 122.127 120.500 -0.131 0.000 2.795 203 R HA 0.547 4.886 4.340 -0.001 0.000 0.275 203 R C -1.452 174.905 176.300 0.094 0.000 0.981 203 R CA -0.810 55.238 56.100 -0.086 0.000 0.917 203 R CB 1.248 31.476 30.300 -0.120 0.000 1.202 203 R HN 0.420 nan 8.270 nan 0.000 0.469 204 L N 1.300 122.573 121.223 0.083 0.000 2.334 204 L HA 0.408 4.748 4.340 -0.001 0.000 0.273 204 L C 0.897 177.859 176.870 0.155 0.000 1.013 204 L CA -0.428 54.503 54.840 0.152 0.000 0.816 204 L CB 1.800 43.911 42.059 0.087 0.000 1.278 204 L HN 0.796 nan 8.230 nan 0.000 0.431 205 S N 1.050 116.902 115.700 0.254 0.000 2.589 205 S HA 0.244 4.713 4.470 -0.001 0.000 0.265 205 S C 1.268 175.917 174.600 0.083 0.000 1.342 205 S CA 0.103 58.421 58.200 0.197 0.000 1.005 205 S CB 1.018 64.421 63.200 0.338 0.000 0.909 205 S HN 0.712 nan 8.310 nan 0.000 0.555 206 A N 1.533 124.379 122.820 0.045 0.000 2.024 206 A HA -0.046 4.274 4.320 -0.001 0.000 0.220 206 A C 2.363 179.959 177.584 0.021 0.000 1.164 206 A CA 1.766 53.813 52.037 0.017 0.000 0.643 206 A CB -1.398 17.604 19.000 0.004 0.000 0.806 206 A HN 1.328 nan 8.150 nan 0.000 0.451 207 S N -2.312 113.402 115.700 0.022 0.000 2.496 207 S HA 0.351 4.821 4.470 -0.001 0.000 0.224 207 S C 1.542 176.152 174.600 0.017 0.000 0.996 207 S CA 1.126 59.333 58.200 0.011 0.000 0.927 207 S CB -0.248 62.929 63.200 -0.039 0.000 0.774 207 S HN 1.891 nan 8.310 nan 0.000 0.524 208 G N 1.822 110.629 108.800 0.012 0.000 2.179 208 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 208 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 208 G C 0.837 175.713 174.900 -0.040 0.000 0.977 208 G CA 0.452 45.570 45.100 0.030 0.000 0.641 208 G HN 0.594 nan 8.290 nan 0.000 0.533 209 R N -0.887 119.470 120.500 -0.238 0.000 2.100 209 R HA 0.194 4.533 4.340 -0.001 0.000 0.220 209 R C 0.219 176.151 176.300 -0.614 0.000 1.091 209 R CA 0.663 56.377 56.100 -0.644 0.000 0.986 209 R CB 0.015 29.491 30.300 -1.373 0.000 0.888 209 R HN 0.352 nan 8.270 nan 0.000 0.444 210 Y N 0.765 120.963 120.300 -0.170 0.000 2.328 210 Y HA 0.304 4.853 4.550 -0.001 0.000 0.337 210 Y C -0.457 175.377 175.900 -0.109 0.000 1.008 210 Y CA -1.245 56.737 58.100 -0.196 0.000 1.129 210 Y CB 1.565 39.881 38.460 -0.239 0.000 1.185 210 Y HN -0.015 nan 8.280 nan 0.000 0.476 211 L N 5.040 126.250 121.223 -0.021 0.000 2.265 211 L HA 0.583 4.922 4.340 -0.001 0.000 0.289 211 L C -1.691 175.102 176.870 -0.128 0.000 1.033 211 L CA -0.540 54.310 54.840 0.017 0.000 0.814 211 L CB -0.228 41.855 42.059 0.040 0.000 1.203 211 L HN 0.353 nan 8.230 nan 0.000 0.423 212 F N 5.067 125.028 119.950 0.018 0.000 2.443 212 F HA 0.666 5.193 4.527 -0.001 0.000 0.335 212 F C 0.147 175.928 175.800 -0.032 0.000 1.104 212 F CA -0.554 57.439 58.000 -0.011 0.000 1.013 212 F CB 1.947 40.921 39.000 -0.043 0.000 1.136 212 F HN 0.403 nan 8.300 nan 0.000 0.470 213 V N 2.058 122.050 119.914 0.130 0.000 2.735 213 V HA 0.728 4.847 4.120 -0.001 0.000 0.310 213 V C -1.259 174.872 176.094 0.063 0.000 1.061 213 V CA -0.952 61.390 62.300 0.070 0.000 0.913 213 V CB 1.919 33.776 31.823 0.056 0.000 1.005 213 V HN 0.629 nan 8.190 nan 0.000 0.428 214 I N 3.567 124.155 120.570 0.031 0.000 2.389 214 I HA 0.859 5.029 4.170 -0.001 0.000 0.288 214 I C 0.585 176.713 176.117 0.017 0.000 0.999 214 I CA 0.026 61.331 61.300 0.009 0.000 1.129 214 I CB 1.283 39.263 38.000 -0.033 0.000 1.288 214 I HN 1.029 nan 8.210 nan 0.000 0.444 215 G N 5.997 114.803 108.800 0.009 0.000 2.448 215 G HA2 0.283 4.243 3.960 -0.001 0.000 0.285 215 G HA3 0.283 4.243 3.960 -0.001 0.000 0.285 215 G C 0.485 175.364 174.900 -0.036 0.000 1.176 215 G CA -0.591 44.522 45.100 0.022 0.000 0.852 215 G HN 0.743 nan 8.290 nan 0.000 0.530 216 R N 0.184 120.670 120.500 -0.024 0.000 2.200 216 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 216 R C 1.430 177.645 176.300 -0.142 0.000 1.127 216 R CA 1.401 57.441 56.100 -0.100 0.000 0.989 216 R CB 0.144 30.402 30.300 -0.071 0.000 0.869 216 R HN 0.714 nan 8.270 nan 0.000 0.459 217 D N -0.880 119.413 120.400 -0.178 0.000 2.336 217 D HA 0.014 4.654 4.640 -0.001 0.000 0.229 217 D C 1.065 177.210 176.300 -0.257 0.000 1.061 217 D CA 0.811 54.625 54.000 -0.309 0.000 0.875 217 D CB 0.231 40.616 40.800 -0.691 0.000 0.904 217 D HN 0.266 nan 8.370 nan 0.000 0.525 218 G N 0.426 109.107 108.800 -0.198 0.000 2.157 218 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.239 218 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.239 218 G C 0.170 174.979 174.900 -0.151 0.000 0.982 218 G CA 0.140 45.119 45.100 -0.202 0.000 0.650 218 G HN 0.552 nan 8.290 nan 0.000 0.527 219 K N 0.978 121.318 120.400 -0.099 0.000 2.258 219 K HA 0.621 4.940 4.320 -0.001 0.000 0.284 219 K C 0.093 176.699 176.600 0.009 0.000 1.051 219 K CA -0.462 55.809 56.287 -0.026 0.000 0.923 219 K CB 1.252 33.760 32.500 0.013 0.000 1.046 219 K HN 0.193 nan 8.250 nan 0.000 0.474 220 V N 5.448 125.384 119.914 0.036 0.000 2.435 220 V HA 0.447 4.566 4.120 -0.001 0.000 0.290 220 V C -0.303 175.844 176.094 0.089 0.000 1.030 220 V CA -0.892 61.447 62.300 0.064 0.000 0.881 220 V CB 1.582 33.449 31.823 0.072 0.000 0.983 220 V HN 0.821 nan 8.190 nan 0.000 0.445 221 N N 4.729 123.477 118.700 0.080 0.000 2.238 221 N HA 0.646 5.386 4.740 -0.001 0.000 0.302 221 N C -0.987 174.500 175.510 -0.039 0.000 1.072 221 N CA -0.538 52.543 53.050 0.051 0.000 0.792 221 N CB 2.491 41.009 38.487 0.052 0.000 1.425 221 N HN 0.789 nan 8.380 nan 0.000 0.478 222 M N 0.933 120.450 119.600 -0.137 0.000 2.253 222 M HA 0.609 5.089 4.480 -0.001 0.000 0.314 222 M C -1.445 174.720 176.300 -0.226 0.000 1.019 222 M CA -0.606 54.430 55.300 -0.441 0.000 0.932 222 M CB 1.355 33.468 32.600 -0.811 0.000 1.606 222 M HN 0.262 nan 8.290 nan 0.000 0.430 223 I N 2.380 122.842 120.570 -0.181 0.000 2.404 223 I HA 0.297 4.467 4.170 -0.001 0.000 0.293 223 I C -0.624 175.511 176.117 0.030 0.000 0.992 223 I CA -0.437 60.839 61.300 -0.040 0.000 1.149 223 I CB 1.808 39.803 38.000 -0.009 0.000 1.315 223 I HN 0.702 nan 8.210 nan 0.000 0.446 224 D N 6.468 126.902 120.400 0.056 0.000 2.380 224 D HA 0.215 4.854 4.640 -0.001 0.000 0.230 224 D C 0.737 176.992 176.300 -0.075 0.000 1.154 224 D CA -0.049 53.954 54.000 0.005 0.000 0.859 224 D CB 1.006 41.851 40.800 0.075 0.000 1.045 224 D HN 0.436 nan 8.370 nan 0.000 0.495 225 L N 2.768 123.915 121.223 -0.128 0.000 2.622 225 L HA -0.012 4.328 4.340 -0.001 0.000 0.233 225 L C 1.134 178.034 176.870 0.051 0.000 1.156 225 L CA 0.146 54.959 54.840 -0.046 0.000 0.866 225 L CB -0.029 42.046 42.059 0.027 0.000 0.980 225 L HN 0.488 nan 8.230 nan 0.000 0.448 226 W N -0.401 120.755 121.300 -0.240 0.000 3.003 226 W HA 0.161 4.821 4.660 -0.001 0.000 0.257 226 W C 1.053 177.440 176.519 -0.221 0.000 1.308 226 W CA -0.851 56.361 57.345 -0.223 0.000 1.529 226 W CB -0.408 28.936 29.460 -0.194 0.000 1.115 226 W HN 0.022 nan 8.180 nan 0.000 0.659 227 M N 0.742 120.337 119.600 -0.008 0.000 2.245 227 M HA -0.021 4.458 4.480 -0.001 0.000 0.330 227 M C 1.975 178.162 176.300 -0.188 0.000 1.098 227 M CA 0.442 55.700 55.300 -0.070 0.000 1.172 227 M CB 0.766 33.331 32.600 -0.058 0.000 1.467 227 M HN -0.176 nan 8.290 nan 0.000 0.454 228 K N 1.503 121.818 120.400 -0.141 0.000 2.103 228 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 228 K C -0.246 176.243 176.600 -0.186 0.000 1.048 228 K CA 1.423 57.614 56.287 -0.160 0.000 0.930 228 K CB 0.309 32.763 32.500 -0.077 0.000 0.716 228 K HN 0.636 nan 8.250 nan 0.000 0.444 229 E N 1.325 121.450 120.200 -0.127 0.000 2.518 229 E HA 0.229 4.578 4.350 -0.001 0.000 0.240 229 E C -2.588 173.964 176.600 -0.080 0.000 0.996 229 E CA -2.205 54.152 56.400 -0.071 0.000 0.768 229 E CB 1.826 31.529 29.700 0.005 0.000 1.329 229 E HN 0.097 nan 8.360 nan 0.000 0.408 230 P HA -0.063 nan 4.420 nan 0.000 0.261 230 P C -0.398 176.904 177.300 0.004 0.000 1.183 230 P CA 0.556 63.604 63.100 -0.087 0.000 0.761 230 P CB 0.849 32.476 31.700 -0.120 0.000 0.785 231 T N 1.486 116.040 114.554 0.000 0.000 2.762 231 T HA 0.339 4.689 4.350 -0.001 0.000 0.301 231 T C -0.822 173.878 174.700 0.001 0.000 1.299 231 T CA -0.507 61.595 62.100 0.004 0.000 1.005 231 T CB 0.629 69.488 68.868 -0.014 0.000 1.377 231 T HN 0.105 nan 8.240 nan 0.000 0.504 232 T N 2.150 116.697 114.554 -0.013 0.000 2.867 232 T HA 0.245 4.594 4.350 -0.001 0.000 0.297 232 T C 1.583 176.323 174.700 0.066 0.000 0.989 232 T CA 0.317 62.426 62.100 0.014 0.000 1.159 232 T CB 0.562 69.439 68.868 0.015 0.000 0.928 232 T HN 0.652 nan 8.240 nan 0.000 0.538 233 V N 0.366 120.332 119.914 0.086 0.000 3.644 233 V HA 0.738 4.857 4.120 -0.001 0.000 0.267 233 V C 0.530 176.694 176.094 0.117 0.000 1.277 233 V CA 0.310 62.676 62.300 0.109 0.000 1.096 233 V CB -0.669 31.186 31.823 0.052 0.000 0.828 233 V HN 0.978 nan 8.190 nan 0.000 0.446 234 A N 0.820 123.715 122.820 0.125 0.000 2.594 234 A HA 0.757 5.076 4.320 -0.001 0.000 0.296 234 A C -0.959 176.694 177.584 0.115 0.000 1.061 234 A CA -0.189 51.878 52.037 0.050 0.000 0.689 234 A CB 1.423 20.452 19.000 0.048 0.000 1.280 234 A HN 0.662 nan 8.150 nan 0.000 0.406 235 E N 0.744 121.012 120.200 0.114 0.000 2.413 235 E HA 0.863 5.213 4.350 -0.001 0.000 0.277 235 E C -1.348 175.385 176.600 0.222 0.000 0.958 235 E CA -0.789 55.709 56.400 0.164 0.000 0.779 235 E CB 2.273 32.092 29.700 0.198 0.000 1.278 235 E HN 1.034 nan 8.360 nan 0.000 0.456 236 I N 0.214 120.894 120.570 0.183 0.000 2.800 236 I HA 0.312 4.481 4.170 -0.001 0.000 0.294 236 I C -2.009 174.180 176.117 0.119 0.000 1.538 236 I CA -0.714 60.700 61.300 0.191 0.000 1.010 236 I CB 2.179 40.272 38.000 0.155 0.000 1.381 236 I HN 0.663 nan 8.210 nan 0.000 0.462 237 K N 5.723 126.210 120.400 0.144 0.000 2.185 237 K HA 0.502 4.822 4.320 -0.001 0.000 0.269 237 K C 0.031 176.674 176.600 0.071 0.000 0.987 237 K CA -0.474 55.843 56.287 0.050 0.000 0.865 237 K CB 1.189 33.733 32.500 0.073 0.000 1.090 237 K HN 0.587 nan 8.250 nan 0.000 0.450 238 I N -0.039 120.465 120.570 -0.110 0.000 4.154 238 I HA 0.473 4.642 4.170 -0.001 0.000 0.334 238 I C 0.281 176.268 176.117 -0.217 0.000 1.371 238 I CA -0.259 61.006 61.300 -0.058 0.000 1.110 238 I CB 1.090 39.058 38.000 -0.053 0.000 1.085 238 I HN 0.653 nan 8.210 nan 0.000 0.398 239 G N -0.147 108.278 108.800 -0.625 0.000 2.325 239 G HA2 0.333 4.293 3.960 -0.001 0.000 0.295 239 G HA3 0.333 4.293 3.960 -0.001 0.000 0.295 239 G C -0.363 174.171 174.900 -0.610 0.000 1.274 239 G CA 0.125 44.868 45.100 -0.594 0.000 0.857 239 G HN -0.152 nan 8.290 nan 0.000 0.499 240 S N -0.306 115.249 115.700 -0.242 0.000 2.497 240 S HA 0.331 4.800 4.470 -0.001 0.000 0.221 240 S C 0.078 174.641 174.600 -0.062 0.000 1.037 240 S CA 0.421 58.555 58.200 -0.109 0.000 0.920 240 S CB 0.319 63.597 63.200 0.130 0.000 0.800 240 S HN 0.451 nan 8.310 nan 0.000 0.505 241 E N 0.558 120.751 120.200 -0.012 0.000 2.278 241 E HA 0.704 5.053 4.350 -0.001 0.000 0.272 241 E C -1.141 175.385 176.600 -0.123 0.000 0.890 241 E CA -0.293 56.095 56.400 -0.019 0.000 0.770 241 E CB 2.141 31.935 29.700 0.157 0.000 1.212 241 E HN 0.214 nan 8.360 nan 0.000 0.415 242 A N 2.449 125.106 122.820 -0.273 0.000 2.594 242 A HA 0.721 5.041 4.320 -0.001 0.000 0.295 242 A C -0.159 177.145 177.584 -0.466 0.000 1.071 242 A CA -0.582 51.237 52.037 -0.362 0.000 0.685 242 A CB 1.416 20.283 19.000 -0.221 0.000 1.285 242 A HN 0.428 nan 8.150 nan 0.000 0.405 243 R N -0.006 120.189 120.500 -0.508 0.000 2.555 243 R HA 0.201 4.540 4.340 -0.001 0.000 0.312 243 R C 0.012 176.210 176.300 -0.171 0.000 0.938 243 R CA 0.884 56.736 56.100 -0.414 0.000 1.112 243 R CB 0.400 30.317 30.300 -0.637 0.000 1.535 243 R HN 0.907 nan 8.270 nan 0.000 0.525 244 S N 0.006 115.604 115.700 -0.171 0.000 2.570 244 S HA 0.797 5.266 4.470 -0.001 0.000 0.286 244 S C -0.385 174.124 174.600 -0.152 0.000 1.099 244 S CA -0.724 57.401 58.200 -0.125 0.000 0.913 244 S CB 2.526 65.654 63.200 -0.119 0.000 1.085 244 S HN 0.161 nan 8.310 nan 0.000 0.480 245 I N 0.541 121.010 120.570 -0.167 0.000 2.908 245 I HA 0.759 4.928 4.170 -0.001 0.000 0.300 245 I C -2.002 173.962 176.117 -0.256 0.000 1.385 245 I CA -0.219 60.950 61.300 -0.217 0.000 1.004 245 I CB 2.193 40.103 38.000 -0.149 0.000 1.309 245 I HN 0.920 nan 8.210 nan 0.000 0.449 246 E N 2.776 122.760 120.200 -0.360 0.000 2.423 246 E HA 0.602 4.951 4.350 -0.001 0.000 0.280 246 E C -1.551 174.815 176.600 -0.390 0.000 1.030 246 E CA -0.376 55.835 56.400 -0.315 0.000 0.812 246 E CB 2.009 31.561 29.700 -0.247 0.000 1.313 246 E HN 0.641 nan 8.360 nan 0.000 0.456 247 T N -1.001 113.429 114.554 -0.207 0.000 2.932 247 T HA 0.681 5.031 4.350 -0.001 0.000 0.289 247 T C -0.247 174.538 174.700 0.141 0.000 1.039 247 T CA -0.560 61.447 62.100 -0.154 0.000 1.024 247 T CB 1.108 69.842 68.868 -0.223 0.000 1.090 247 T HN 0.543 nan 8.240 nan 0.000 0.496 248 S N 0.748 116.495 115.700 0.078 0.000 2.510 248 S HA 0.308 4.777 4.470 -0.001 0.000 0.279 248 S C 0.204 174.761 174.600 -0.072 0.000 1.284 248 S CA -0.780 57.339 58.200 -0.135 0.000 1.059 248 S CB 0.413 63.370 63.200 -0.405 0.000 0.901 248 S HN 0.817 nan 8.310 nan 0.000 0.491 249 K N 0.855 121.177 120.400 -0.129 0.000 2.469 249 K HA 0.222 4.542 4.320 -0.001 0.000 0.204 249 K C -0.242 176.217 176.600 -0.235 0.000 1.047 249 K CA -0.349 55.796 56.287 -0.238 0.000 1.072 249 K CB 0.431 32.632 32.500 -0.499 0.000 0.863 249 K HN 0.601 nan 8.250 nan 0.000 0.530 250 M N 2.309 121.883 119.600 -0.043 0.000 2.185 250 M HA 0.092 4.572 4.480 -0.001 0.000 0.357 250 M C -0.066 176.331 176.300 0.161 0.000 1.260 250 M CA -0.169 55.148 55.300 0.030 0.000 1.124 250 M CB 0.665 33.282 32.600 0.029 0.000 1.600 250 M HN 0.009 nan 8.290 nan 0.000 0.467 251 E N 3.091 123.350 120.200 0.097 0.000 2.529 251 E HA 0.249 4.599 4.350 -0.001 0.000 0.259 251 E C 0.821 177.489 176.600 0.114 0.000 0.966 251 E CA 1.370 57.819 56.400 0.081 0.000 0.937 251 E CB 0.075 29.798 29.700 0.038 0.000 0.923 251 E HN 0.993 nan 8.360 nan 0.000 0.468 252 G N 3.849 112.658 108.800 0.015 0.000 2.213 252 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.236 252 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.236 252 G C 0.091 174.778 174.900 -0.355 0.000 0.991 252 G CA 0.197 45.202 45.100 -0.159 0.000 0.629 252 G HN 0.662 nan 8.290 nan 0.000 0.517 253 W N 1.869 123.167 121.300 -0.004 0.000 2.926 253 W HA 0.637 5.297 4.660 -0.001 0.000 0.419 253 W C 0.351 176.830 176.519 -0.067 0.000 0.993 253 W CA -0.564 56.778 57.345 -0.005 0.000 2.025 253 W CB 0.496 30.032 29.460 0.125 0.000 1.152 253 W HN 0.133 nan 8.180 nan 0.000 0.659 254 E N 1.168 121.404 120.200 0.060 0.000 2.465 254 E HA -0.040 4.309 4.350 -0.001 0.000 0.260 254 E C 0.731 177.333 176.600 0.002 0.000 0.980 254 E CA 0.967 57.383 56.400 0.026 0.000 0.927 254 E CB 0.099 29.804 29.700 0.009 0.000 0.934 254 E HN 0.058 nan 8.360 nan 0.000 0.459 255 D N 1.770 122.182 120.400 0.020 0.000 3.059 255 D HA -0.220 4.419 4.640 -0.001 0.000 0.213 255 D C 0.854 177.113 176.300 -0.067 0.000 1.144 255 D CA 0.854 54.873 54.000 0.032 0.000 0.975 255 D CB -0.187 40.657 40.800 0.073 0.000 1.125 255 D HN 0.394 nan 8.370 nan 0.000 0.412 256 K N -0.746 119.579 120.400 -0.125 0.000 2.062 256 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 256 K C 0.823 177.037 176.600 -0.643 0.000 1.051 256 K CA 1.279 57.355 56.287 -0.351 0.000 0.941 256 K CB 0.135 32.518 32.500 -0.195 0.000 0.719 256 K HN 0.315 nan 8.250 nan 0.000 0.440 257 Y N -1.558 118.672 120.300 -0.117 0.000 2.615 257 Y HA 0.533 5.083 4.550 -0.001 0.000 0.341 257 Y C -0.569 175.240 175.900 -0.152 0.000 1.089 257 Y CA -1.485 56.538 58.100 -0.129 0.000 1.049 257 Y CB 1.896 40.242 38.460 -0.190 0.000 1.296 257 Y HN -0.073 nan 8.280 nan 0.000 0.470 258 A N 1.593 124.391 122.820 -0.037 0.000 2.498 258 A HA 0.868 5.188 4.320 -0.001 0.000 0.298 258 A C -1.854 175.478 177.584 -0.421 0.000 1.075 258 A CA -0.765 51.035 52.037 -0.395 0.000 0.714 258 A CB 1.673 20.267 19.000 -0.677 0.000 1.299 258 A HN 0.753 nan 8.150 nan 0.000 0.407 259 I N 0.472 120.630 120.570 -0.685 0.000 2.619 259 I HA 0.746 4.915 4.170 -0.001 0.000 0.292 259 I C -0.419 175.429 176.117 -0.449 0.000 1.100 259 I CA -0.688 60.212 61.300 -0.666 0.000 1.043 259 I CB 1.938 39.179 38.000 -1.265 0.000 1.239 259 I HN 0.914 nan 8.210 nan 0.000 0.420 260 A N 4.726 127.385 122.820 -0.269 0.000 2.365 260 A HA 0.877 5.197 4.320 -0.001 0.000 0.318 260 A C -0.500 177.007 177.584 -0.129 0.000 1.091 260 A CA -0.436 51.487 52.037 -0.190 0.000 0.763 260 A CB 1.542 20.461 19.000 -0.134 0.000 1.248 260 A HN 0.854 nan 8.150 nan 0.000 0.442 261 G N -0.079 108.644 108.800 -0.128 0.000 2.416 261 G HA2 0.727 4.687 3.960 -0.001 0.000 0.329 261 G HA3 0.727 4.687 3.960 -0.001 0.000 0.329 261 G C -0.407 174.440 174.900 -0.088 0.000 1.173 261 G CA 0.145 45.203 45.100 -0.071 0.000 0.929 261 G HN 1.483 nan 8.290 nan 0.000 0.475 262 A N 1.129 123.926 122.820 -0.037 0.000 2.380 262 A HA 0.709 5.028 4.320 -0.001 0.000 0.315 262 A C -0.148 177.509 177.584 0.123 0.000 1.101 262 A CA -0.654 51.358 52.037 -0.042 0.000 0.771 262 A CB 1.224 20.177 19.000 -0.078 0.000 1.287 262 A HN 0.619 nan 8.150 nan 0.000 0.436 263 Y N -0.295 119.994 120.300 -0.019 0.000 2.262 263 Y HA 0.152 4.702 4.550 -0.001 0.000 0.295 263 Y C 0.639 176.594 175.900 0.092 0.000 1.121 263 Y CA 0.120 58.242 58.100 0.037 0.000 1.144 263 Y CB 0.229 38.722 38.460 0.055 0.000 1.043 263 Y HN 0.675 nan 8.280 nan 0.000 0.528 264 W N 2.066 123.439 121.300 0.121 0.000 2.968 264 W HA 0.330 4.990 4.660 -0.001 0.000 0.337 264 W C -3.162 173.365 176.519 0.013 0.000 1.060 264 W CA -2.291 55.084 57.345 0.050 0.000 1.240 264 W CB 2.153 31.626 29.460 0.020 0.000 1.370 264 W HN -0.133 nan 8.180 nan 0.000 0.459 265 P HA 0.183 nan 4.420 nan 0.000 0.274 265 P C -2.570 174.363 177.300 -0.612 0.000 1.246 265 P CA -1.040 61.282 63.100 -1.296 0.000 0.795 265 P CB 0.330 31.567 31.700 -0.771 0.000 1.006 266 P HA 0.108 nan 4.420 nan 0.000 0.271 266 P C -0.795 176.395 177.300 -0.184 0.000 1.380 266 P CA 0.429 63.391 63.100 -0.230 0.000 0.992 266 P CB -0.267 31.328 31.700 -0.175 0.000 1.230 267 Q N 2.771 122.495 119.800 -0.126 0.000 2.702 267 Q HA 0.477 4.817 4.340 -0.001 0.000 0.289 267 Q C -1.623 174.352 176.000 -0.042 0.000 0.923 267 Q CA -1.090 54.631 55.803 -0.136 0.000 0.787 267 Q CB 1.124 29.745 28.738 -0.194 0.000 1.476 267 Q HN 0.299 nan 8.270 nan 0.000 0.402 268 Y N -1.611 118.623 120.300 -0.109 0.000 2.536 268 Y HA 0.872 5.422 4.550 -0.001 0.000 0.347 268 Y C -1.367 174.454 175.900 -0.132 0.000 1.000 268 Y CA -1.232 56.789 58.100 -0.131 0.000 1.051 268 Y CB 1.910 40.284 38.460 -0.142 0.000 1.259 268 Y HN 0.438 nan 8.280 nan 0.000 0.468 269 V N 4.179 124.116 119.914 0.038 0.000 2.577 269 V HA 0.399 4.518 4.120 -0.001 0.000 0.303 269 V C -0.410 175.651 176.094 -0.056 0.000 1.042 269 V CA -0.928 61.340 62.300 -0.053 0.000 0.872 269 V CB 1.660 33.437 31.823 -0.078 0.000 0.998 269 V HN 0.782 nan 8.190 nan 0.000 0.423 270 I N 5.396 125.933 120.570 -0.054 0.000 2.331 270 I HA 0.504 4.674 4.170 -0.001 0.000 0.292 270 I C -0.111 175.963 176.117 -0.071 0.000 0.998 270 I CA -0.017 61.231 61.300 -0.086 0.000 1.267 270 I CB 1.373 39.322 38.000 -0.084 0.000 1.386 270 I HN 0.492 nan 8.210 nan 0.000 0.476 271 M N 4.699 124.278 119.600 -0.035 0.000 2.602 271 M HA 0.313 4.793 4.480 -0.001 0.000 0.312 271 M C -0.315 176.058 176.300 0.121 0.000 1.181 271 M CA -0.791 54.498 55.300 -0.018 0.000 0.910 271 M CB 1.840 34.398 32.600 -0.070 0.000 1.723 271 M HN 0.457 nan 8.290 nan 0.000 0.459 272 D N 1.122 121.554 120.400 0.054 0.000 2.458 272 D HA 0.004 4.643 4.640 -0.001 0.000 0.243 272 D C 0.855 177.152 176.300 -0.005 0.000 1.146 272 D CA 0.428 54.443 54.000 0.025 0.000 0.877 272 D CB 1.385 42.174 40.800 -0.019 0.000 1.176 272 D HN 0.856 nan 8.370 nan 0.000 0.461 273 G N 3.332 112.083 108.800 -0.082 0.000 2.559 273 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 273 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 273 G C 1.210 176.080 174.900 -0.050 0.000 1.126 273 G CA 0.348 45.435 45.100 -0.021 0.000 0.778 273 G HN 0.603 nan 8.290 nan 0.000 0.543 274 E N -1.113 119.016 120.200 -0.119 0.000 2.434 274 E HA 0.041 4.390 4.350 -0.001 0.000 0.207 274 E C 2.275 178.783 176.600 -0.154 0.000 0.929 274 E CA 0.920 57.184 56.400 -0.227 0.000 1.001 274 E CB 0.626 30.249 29.700 -0.128 0.000 1.016 274 E HN 0.461 nan 8.360 nan 0.000 0.502 275 T N -2.499 112.051 114.554 -0.006 0.000 2.975 275 T HA 0.238 4.588 4.350 -0.001 0.000 0.261 275 T C 1.027 175.898 174.700 0.286 0.000 0.984 275 T CA -0.279 61.910 62.100 0.147 0.000 0.911 275 T CB 0.404 69.448 68.868 0.292 0.000 1.127 275 T HN 0.108 nan 8.240 nan 0.000 0.514 276 L N 0.206 121.498 121.223 0.116 0.000 4.800 276 L HA -0.150 4.190 4.340 -0.001 0.000 0.412 276 L C 0.327 176.991 176.870 -0.344 0.000 1.063 276 L CA 0.482 55.338 54.840 0.027 0.000 1.114 276 L CB -1.807 40.337 42.059 0.142 0.000 2.089 276 L HN 0.555 nan 8.230 nan 0.000 0.686 277 E N 3.694 123.615 120.200 -0.465 0.000 2.480 277 E HA 0.041 4.391 4.350 -0.001 0.000 0.258 277 E C -1.894 174.333 176.600 -0.621 0.000 0.984 277 E CA -1.214 54.519 56.400 -1.112 0.000 0.930 277 E CB 0.679 29.980 29.700 -0.665 0.000 0.936 277 E HN 0.085 nan 8.360 nan 0.000 0.466 278 P HA 0.022 nan 4.420 nan 0.000 0.276 278 P C -0.603 176.562 177.300 -0.225 0.000 1.253 278 P CA -0.123 62.784 63.100 -0.321 0.000 0.766 278 P CB 1.253 32.791 31.700 -0.271 0.000 0.845 279 K N 1.946 122.264 120.400 -0.137 0.000 2.306 279 K HA 0.169 4.488 4.320 -0.001 0.000 0.200 279 K C 0.500 177.048 176.600 -0.086 0.000 1.083 279 K CA 0.809 57.045 56.287 -0.084 0.000 0.959 279 K CB 0.239 32.731 32.500 -0.013 0.000 0.994 279 K HN 0.288 nan 8.250 nan 0.000 0.492 280 K N 0.798 121.138 120.400 -0.100 0.000 2.553 280 K HA 0.437 4.756 4.320 -0.001 0.000 0.250 280 K C -1.550 174.962 176.600 -0.146 0.000 0.953 280 K CA -0.140 56.081 56.287 -0.110 0.000 0.800 280 K CB 1.180 33.622 32.500 -0.096 0.000 1.243 280 K HN -0.098 nan 8.250 nan 0.000 0.435 281 I N 3.865 124.330 120.570 -0.175 0.000 2.378 281 I HA 0.398 4.567 4.170 -0.001 0.000 0.291 281 I C -0.409 175.507 176.117 -0.334 0.000 0.992 281 I CA -0.887 60.273 61.300 -0.234 0.000 1.154 281 I CB 1.765 39.668 38.000 -0.162 0.000 1.315 281 I HN 0.299 nan 8.210 nan 0.000 0.448 282 Q N 4.240 123.685 119.800 -0.592 0.000 2.330 282 Q HA 0.338 4.677 4.340 -0.001 0.000 0.269 282 Q C -0.550 175.143 176.000 -0.511 0.000 1.022 282 Q CA -0.483 54.935 55.803 -0.642 0.000 0.796 282 Q CB 2.469 30.548 28.738 -1.098 0.000 1.271 282 Q HN 0.698 nan 8.270 nan 0.000 0.450 283 S N 0.925 116.459 115.700 -0.276 0.000 2.565 283 S HA 0.211 4.681 4.470 -0.001 0.000 0.276 283 S C 0.884 175.415 174.600 -0.116 0.000 1.326 283 S CA 0.153 58.247 58.200 -0.177 0.000 1.045 283 S CB 0.477 63.611 63.200 -0.110 0.000 0.918 283 S HN 0.653 nan 8.310 nan 0.000 0.505 284 T N 1.784 116.294 114.554 -0.073 0.000 3.054 284 T HA 0.326 4.676 4.350 -0.001 0.000 0.255 284 T C 0.522 175.209 174.700 -0.022 0.000 1.035 284 T CA -0.384 61.708 62.100 -0.013 0.000 0.941 284 T CB -0.134 68.747 68.868 0.020 0.000 1.026 284 T HN 0.578 nan 8.240 nan 0.000 0.533 285 R N 1.085 121.572 120.500 -0.022 0.000 2.570 285 R HA 0.536 4.875 4.340 -0.001 0.000 0.277 285 R C 0.855 177.179 176.300 0.040 0.000 1.039 285 R CA 0.996 57.090 56.100 -0.008 0.000 1.065 285 R CB 0.352 30.703 30.300 0.086 0.000 0.964 285 R HN 0.566 nan 8.270 nan 0.000 0.428 286 G N 1.320 110.091 108.800 -0.049 0.000 2.356 286 G HA2 0.198 4.157 3.960 -0.001 0.000 0.281 286 G HA3 0.198 4.157 3.960 -0.001 0.000 0.281 286 G C -1.548 173.361 174.900 0.014 0.000 1.246 286 G CA -0.918 44.225 45.100 0.072 0.000 0.889 286 G HN 0.243 nan 8.290 nan 0.000 0.486 287 M N 1.966 121.610 119.600 0.074 0.000 2.318 287 M HA 0.397 4.877 4.480 -0.001 0.000 0.347 287 M C 0.893 177.206 176.300 0.022 0.000 1.175 287 M CA -0.672 54.666 55.300 0.064 0.000 1.075 287 M CB 0.600 33.248 32.600 0.080 0.000 1.614 287 M HN 0.809 nan 8.290 nan 0.000 0.456 288 T N -0.077 114.480 114.554 0.005 0.000 2.926 288 T HA 0.090 4.440 4.350 -0.001 0.000 0.307 288 T C 1.030 175.714 174.700 -0.026 0.000 1.059 288 T CA -0.268 61.817 62.100 -0.024 0.000 1.122 288 T CB 0.261 69.093 68.868 -0.061 0.000 0.972 288 T HN 0.682 nan 8.240 nan 0.000 0.545 289 Y N 2.077 122.340 120.300 -0.061 0.000 2.242 289 Y HA -0.066 4.484 4.550 -0.001 0.000 0.291 289 Y C 1.738 177.620 175.900 -0.030 0.000 1.137 289 Y CA 1.593 59.666 58.100 -0.045 0.000 1.181 289 Y CB -0.633 37.793 38.460 -0.057 0.000 0.989 289 Y HN 0.701 nan 8.280 nan 0.000 0.527 290 D N -0.352 119.293 120.400 -1.258 0.000 2.214 290 D HA -0.117 4.523 4.640 -0.001 0.000 0.217 290 D C 1.329 177.401 176.300 -0.380 0.000 0.973 290 D CA 1.300 54.738 54.000 -0.937 0.000 0.880 290 D CB -0.811 39.336 40.800 -1.089 0.000 1.031 290 D HN 0.439 nan 8.370 nan 0.000 0.468 291 E N 0.401 120.434 120.200 -0.277 0.000 2.465 291 E HA 0.014 4.363 4.350 -0.001 0.000 0.191 291 E C -0.056 176.492 176.600 -0.086 0.000 1.053 291 E CA -0.133 56.185 56.400 -0.137 0.000 0.869 291 E CB -0.075 29.571 29.700 -0.089 0.000 0.977 291 E HN 0.436 nan 8.360 nan 0.000 0.483 292 Q N 1.226 120.967 119.800 -0.099 0.000 2.423 292 Q HA -0.226 4.114 4.340 -0.001 0.000 0.368 292 Q C -0.142 175.862 176.000 0.005 0.000 1.371 292 Q CA 0.870 56.652 55.803 -0.036 0.000 1.106 292 Q CB -1.275 27.449 28.738 -0.023 0.000 1.263 292 Q HN 0.336 nan 8.270 nan 0.000 0.325 293 E N 1.099 121.311 120.200 0.021 0.000 2.266 293 E HA 0.333 4.682 4.350 -0.001 0.000 0.268 293 E C -1.260 175.403 176.600 0.105 0.000 0.879 293 E CA -0.925 55.512 56.400 0.061 0.000 0.762 293 E CB 1.180 30.904 29.700 0.041 0.000 1.199 293 E HN 0.288 nan 8.360 nan 0.000 0.422 294 Y N 3.750 124.064 120.300 0.024 0.000 2.511 294 Y HA 0.085 4.634 4.550 -0.001 0.000 0.332 294 Y C -0.810 175.125 175.900 0.058 0.000 1.177 294 Y CA 0.394 58.517 58.100 0.040 0.000 1.422 294 Y CB 0.459 38.931 38.460 0.019 0.000 1.271 294 Y HN 0.462 nan 8.280 nan 0.000 0.550 295 H N 8.514 127.146 119.070 -0.731 0.000 2.658 295 H HA 0.281 4.836 4.556 -0.001 0.000 0.337 295 H C -2.266 172.579 175.328 -0.805 0.000 1.009 295 H CA -2.410 53.325 56.048 -0.521 0.000 1.231 295 H CB 2.451 32.054 29.762 -0.265 0.000 1.508 295 H HN 0.501 nan 8.280 nan 0.000 0.517 296 P HA 0.047 nan 4.420 nan 0.000 0.249 296 P C 0.114 177.476 177.300 0.103 0.000 1.229 296 P CA 0.544 63.554 63.100 -0.150 0.000 0.788 296 P CB 0.711 32.460 31.700 0.082 0.000 1.072 297 E N 0.572 120.946 120.200 0.290 0.000 4.090 297 E HA 0.272 4.621 4.350 -0.001 0.000 0.235 297 E C -2.699 174.000 176.600 0.165 0.000 1.187 297 E CA -1.838 54.736 56.400 0.291 0.000 1.308 297 E CB 0.902 30.817 29.700 0.358 0.000 1.222 297 E HN 0.080 nan 8.360 nan 0.000 0.414 298 P HA 0.211 nan 4.420 nan 0.000 0.283 298 P C -0.851 176.414 177.300 -0.058 0.000 1.412 298 P CA -0.288 62.726 63.100 -0.143 0.000 0.912 298 P CB 0.382 31.992 31.700 -0.150 0.000 1.132 299 R N 1.825 122.292 120.500 -0.055 0.000 2.543 299 R HA 0.303 4.643 4.340 -0.001 0.000 0.277 299 R C -0.103 176.247 176.300 0.083 0.000 1.074 299 R CA -0.715 55.398 56.100 0.023 0.000 1.076 299 R CB 0.498 30.715 30.300 -0.138 0.000 0.993 299 R HN 0.215 nan 8.270 nan 0.000 0.459 300 V N 3.122 123.133 119.914 0.161 0.000 2.488 300 V HA 0.220 4.340 4.120 -0.001 0.000 0.277 300 V C 0.721 176.922 176.094 0.178 0.000 1.046 300 V CA 0.226 62.594 62.300 0.113 0.000 0.986 300 V CB 0.893 32.759 31.823 0.070 0.000 0.989 300 V HN 1.009 nan 8.190 nan 0.000 0.475 301 A N 4.946 127.827 122.820 0.101 0.000 3.711 301 A HA 0.898 5.217 4.320 -0.001 0.000 0.185 301 A C 0.897 178.457 177.584 -0.040 0.000 1.697 301 A CA 0.220 52.300 52.037 0.073 0.000 1.787 301 A CB -0.446 18.574 19.000 0.034 0.000 1.545 301 A HN 1.065 nan 8.150 nan 0.000 0.553 302 A N -0.588 122.176 122.820 -0.092 0.000 2.445 302 A HA 0.531 4.851 4.320 -0.001 0.000 0.242 302 A C -0.346 177.187 177.584 -0.086 0.000 1.075 302 A CA 0.320 52.318 52.037 -0.066 0.000 0.777 302 A CB -0.448 18.548 19.000 -0.007 0.000 1.013 302 A HN 0.520 nan 8.150 nan 0.000 0.493 303 I N 1.760 122.252 120.570 -0.129 0.000 2.499 303 I HA 0.342 4.512 4.170 -0.001 0.000 0.288 303 I C -0.995 175.006 176.117 -0.192 0.000 1.048 303 I CA -0.382 60.794 61.300 -0.206 0.000 1.062 303 I CB 1.710 39.551 38.000 -0.266 0.000 1.238 303 I HN 0.450 nan 8.210 nan 0.000 0.426 304 L N 4.852 125.924 121.223 -0.251 0.000 2.260 304 L HA 0.892 5.231 4.340 -0.001 0.000 0.265 304 L C -0.140 176.680 176.870 -0.083 0.000 1.015 304 L CA -0.523 54.208 54.840 -0.181 0.000 0.826 304 L CB 1.755 43.645 42.059 -0.283 0.000 1.373 304 L HN 0.652 nan 8.230 nan 0.000 0.450 305 A N -0.092 122.711 122.820 -0.028 0.000 2.356 305 A HA 0.681 5.000 4.320 -0.001 0.000 0.310 305 A C -0.599 176.925 177.584 -0.100 0.000 1.075 305 A CA -0.458 51.577 52.037 -0.003 0.000 0.746 305 A CB 1.468 20.483 19.000 0.025 0.000 1.221 305 A HN 0.493 nan 8.150 nan 0.000 0.443 306 S N 0.313 115.931 115.700 -0.138 0.000 2.564 306 S HA 0.211 4.680 4.470 -0.001 0.000 0.278 306 S C 0.534 175.063 174.600 -0.118 0.000 1.333 306 S CA -0.199 57.953 58.200 -0.080 0.000 1.048 306 S CB 0.041 63.162 63.200 -0.132 0.000 0.900 306 S HN 0.710 nan 8.310 nan 0.000 0.505 307 H N 3.177 122.259 119.070 0.020 0.000 2.705 307 H HA 0.123 4.678 4.556 -0.001 0.000 0.269 307 H C 0.222 175.532 175.328 -0.031 0.000 0.998 307 H CA 0.365 56.419 56.048 0.009 0.000 1.193 307 H CB 0.376 30.162 29.762 0.040 0.000 1.485 307 H HN 0.697 nan 8.280 nan 0.000 0.521 308 Y N 0.569 120.876 120.300 0.011 0.000 2.524 308 Y HA 0.216 4.765 4.550 -0.001 0.000 0.270 308 Y C 0.780 176.628 175.900 -0.086 0.000 1.094 308 Y CA 0.332 58.412 58.100 -0.033 0.000 1.276 308 Y CB 0.839 39.261 38.460 -0.064 0.000 1.130 308 Y HN -0.124 nan 8.280 nan 0.000 0.536 309 R N -0.012 120.477 120.500 -0.019 0.000 2.774 309 R HA 0.305 4.645 4.340 -0.001 0.000 0.272 309 R C -2.800 173.282 176.300 -0.363 0.000 1.000 309 R CA -2.077 53.924 56.100 -0.165 0.000 0.906 309 R CB 1.310 31.507 30.300 -0.172 0.000 1.227 309 R HN -0.287 nan 8.270 nan 0.000 0.468 310 P HA 0.100 nan 4.420 nan 0.000 0.237 310 P C -1.145 175.101 177.300 -1.756 0.000 1.788 310 P CA 0.337 62.685 63.100 -1.253 0.000 1.061 310 P CB 0.161 30.990 31.700 -1.452 0.000 1.967 311 E N 0.818 120.355 120.200 -1.104 0.000 2.393 311 E HA 0.511 4.861 4.350 -0.001 0.000 0.273 311 E C -0.940 175.368 176.600 -0.486 0.000 0.918 311 E CA -0.794 55.132 56.400 -0.791 0.000 0.773 311 E CB 1.372 30.800 29.700 -0.454 0.000 1.275 311 E HN 0.054 nan 8.360 nan 0.000 0.451 312 F N 1.050 120.906 119.950 -0.157 0.000 2.425 312 F HA 0.480 5.007 4.527 -0.001 0.000 0.331 312 F C 0.152 175.780 175.800 -0.286 0.000 1.085 312 F CA -0.768 57.124 58.000 -0.181 0.000 1.028 312 F CB 0.929 39.812 39.000 -0.194 0.000 1.177 312 F HN 0.227 nan 8.300 nan 0.000 0.487 313 I N 3.417 123.914 120.570 -0.123 0.000 2.354 313 I HA 0.368 4.537 4.170 -0.001 0.000 0.286 313 I C -1.143 174.774 176.117 -0.334 0.000 1.007 313 I CA -0.637 60.475 61.300 -0.313 0.000 1.167 313 I CB 1.224 38.887 38.000 -0.561 0.000 1.320 313 I HN 0.114 nan 8.210 nan 0.000 0.458 314 V N 5.594 125.336 119.914 -0.287 0.000 2.384 314 V HA 0.353 4.472 4.120 -0.001 0.000 0.287 314 V C -0.066 175.943 176.094 -0.142 0.000 1.020 314 V CA -0.793 61.345 62.300 -0.270 0.000 0.850 314 V CB 1.554 33.115 31.823 -0.435 0.000 0.987 314 V HN 0.580 nan 8.190 nan 0.000 0.436 315 N N 3.065 121.722 118.700 -0.072 0.000 2.444 315 N HA 0.423 5.163 4.740 -0.001 0.000 0.271 315 N C -0.643 174.861 175.510 -0.011 0.000 1.069 315 N CA -0.134 52.919 53.050 0.005 0.000 0.965 315 N CB 1.863 40.388 38.487 0.064 0.000 1.092 315 N HN 0.446 nan 8.380 nan 0.000 0.476 316 V N 3.763 123.666 119.914 -0.019 0.000 2.313 316 V HA 0.180 4.299 4.120 -0.001 0.000 0.278 316 V C 1.532 177.591 176.094 -0.059 0.000 1.017 316 V CA -0.703 61.581 62.300 -0.027 0.000 0.823 316 V CB 1.302 33.109 31.823 -0.028 0.000 1.010 316 V HN 0.675 nan 8.190 nan 0.000 0.443 317 K N 3.426 123.799 120.400 -0.044 0.000 1.971 317 K HA -0.215 4.105 4.320 -0.001 0.000 0.221 317 K C 1.654 178.112 176.600 -0.237 0.000 1.050 317 K CA 2.326 58.576 56.287 -0.062 0.000 0.967 317 K CB 0.151 32.671 32.500 0.033 0.000 0.733 317 K HN 0.688 nan 8.250 nan 0.000 0.445 318 E N -0.382 119.623 120.200 -0.325 0.000 2.204 318 E HA -0.119 4.231 4.350 -0.001 0.000 0.195 318 E C 1.730 178.017 176.600 -0.522 0.000 0.990 318 E CA 1.779 57.834 56.400 -0.576 0.000 0.821 318 E CB -0.051 29.133 29.700 -0.859 0.000 0.750 318 E HN 0.624 nan 8.360 nan 0.000 0.477 319 T N -3.802 110.555 114.554 -0.328 0.000 3.065 319 T HA 0.253 4.602 4.350 -0.001 0.000 0.252 319 T C 1.515 176.183 174.700 -0.053 0.000 1.099 319 T CA 0.171 62.169 62.100 -0.170 0.000 1.063 319 T CB 0.288 69.093 68.868 -0.106 0.000 0.948 319 T HN 0.211 nan 8.240 nan 0.000 0.506 320 G N 2.163 110.891 108.800 -0.119 0.000 2.272 320 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.280 320 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.280 320 G C -0.305 174.521 174.900 -0.123 0.000 1.067 320 G CA -0.218 44.817 45.100 -0.107 0.000 0.902 320 G HN 0.544 nan 8.290 nan 0.000 0.500 321 K N -0.177 120.176 120.400 -0.079 0.000 2.270 321 K HA 0.655 4.975 4.320 -0.001 0.000 0.255 321 K C 0.141 176.707 176.600 -0.056 0.000 0.936 321 K CA -0.857 55.394 56.287 -0.061 0.000 0.809 321 K CB 2.123 34.609 32.500 -0.022 0.000 1.131 321 K HN 0.248 nan 8.250 nan 0.000 0.427 322 I N 4.117 124.653 120.570 -0.055 0.000 2.362 322 I HA 0.302 4.472 4.170 -0.001 0.000 0.289 322 I C -0.257 175.827 176.117 -0.055 0.000 0.994 322 I CA -0.775 60.507 61.300 -0.030 0.000 1.158 322 I CB 0.963 38.975 38.000 0.020 0.000 1.315 322 I HN 0.223 nan 8.210 nan 0.000 0.451 323 L N 7.139 128.312 121.223 -0.084 0.000 2.295 323 L HA 0.524 4.863 4.340 -0.001 0.000 0.285 323 L C -0.568 176.217 176.870 -0.141 0.000 1.035 323 L CA -0.651 54.131 54.840 -0.097 0.000 0.806 323 L CB 1.267 43.270 42.059 -0.094 0.000 1.214 323 L HN 0.425 nan 8.230 nan 0.000 0.426 324 L N 4.666 125.816 121.223 -0.122 0.000 2.277 324 L HA 0.430 4.770 4.340 -0.001 0.000 0.284 324 L C -0.564 176.221 176.870 -0.143 0.000 1.028 324 L CA -0.640 54.110 54.840 -0.149 0.000 0.835 324 L CB 1.642 43.616 42.059 -0.142 0.000 1.215 324 L HN 0.327 nan 8.230 nan 0.000 0.425 325 V N 2.007 121.830 119.914 -0.151 0.000 2.328 325 V HA 0.173 4.292 4.120 -0.001 0.000 0.278 325 V C 0.050 176.015 176.094 -0.216 0.000 1.021 325 V CA -0.627 61.605 62.300 -0.112 0.000 0.838 325 V CB 1.626 33.426 31.823 -0.038 0.000 0.999 325 V HN 0.595 nan 8.190 nan 0.000 0.447 326 D N 4.402 124.647 120.400 -0.258 0.000 2.336 326 D HA 0.084 4.724 4.640 -0.001 0.000 0.249 326 D C 0.358 176.420 176.300 -0.396 0.000 1.213 326 D CA -0.297 53.444 54.000 -0.432 0.000 0.870 326 D CB 1.136 41.742 40.800 -0.323 0.000 1.076 326 D HN 0.656 nan 8.370 nan 0.000 0.483 327 Y N 1.203 121.215 120.300 -0.480 0.000 2.470 327 Y HA 0.132 4.682 4.550 -0.001 0.000 0.284 327 Y C 1.887 177.481 175.900 -0.509 0.000 1.188 327 Y CA 0.042 57.820 58.100 -0.537 0.000 1.269 327 Y CB -0.774 37.262 38.460 -0.708 0.000 1.094 327 Y HN 0.228 nan 8.280 nan 0.000 0.518 328 T N -3.464 110.834 114.554 -0.426 0.000 3.023 328 T HA -0.040 4.310 4.350 -0.001 0.000 0.266 328 T C 0.182 174.903 174.700 0.035 0.000 1.093 328 T CA 0.959 62.935 62.100 -0.206 0.000 1.129 328 T CB -0.022 68.750 68.868 -0.161 0.000 0.899 328 T HN 0.314 nan 8.240 nan 0.000 0.491 329 D N -0.060 120.318 120.400 -0.037 0.000 2.478 329 D HA 0.268 4.908 4.640 -0.001 0.000 0.240 329 D C 0.444 176.726 176.300 -0.030 0.000 1.364 329 D CA -0.493 53.510 54.000 0.005 0.000 0.987 329 D CB 1.063 41.862 40.800 -0.002 0.000 1.328 329 D HN 0.166 nan 8.370 nan 0.000 0.584 330 L N 2.704 123.917 121.223 -0.017 0.000 2.558 330 L HA 0.176 4.515 4.340 -0.001 0.000 0.225 330 L C 1.454 178.306 176.870 -0.029 0.000 1.128 330 L CA 0.374 55.188 54.840 -0.043 0.000 0.868 330 L CB -0.044 41.980 42.059 -0.059 0.000 1.006 330 L HN 0.255 nan 8.230 nan 0.000 0.454 331 N N -0.453 118.239 118.700 -0.013 0.000 2.368 331 N HA 0.012 4.751 4.740 -0.001 0.000 0.178 331 N C 0.355 175.854 175.510 -0.018 0.000 1.021 331 N CA 0.319 53.361 53.050 -0.014 0.000 0.875 331 N CB 0.347 38.833 38.487 -0.002 0.000 1.020 331 N HN 0.186 nan 8.380 nan 0.000 0.433 332 N N 1.726 120.415 118.700 -0.017 0.000 3.091 332 N HA 0.123 4.863 4.740 -0.001 0.000 0.255 332 N C -1.295 174.196 175.510 -0.032 0.000 1.204 332 N CA -0.224 52.813 53.050 -0.021 0.000 0.990 332 N CB 1.107 39.585 38.487 -0.015 0.000 1.260 332 N HN 0.124 nan 8.380 nan 0.000 0.502 333 L N 1.897 123.099 121.223 -0.035 0.000 2.385 333 L HA 0.132 4.472 4.340 -0.001 0.000 0.281 333 L C 0.137 176.980 176.870 -0.045 0.000 1.106 333 L CA 0.147 54.961 54.840 -0.043 0.000 0.856 333 L CB 0.090 42.127 42.059 -0.036 0.000 1.186 333 L HN 0.091 nan 8.230 nan 0.000 0.453 334 K N 3.729 124.090 120.400 -0.065 0.000 2.227 334 K HA 0.554 4.873 4.320 -0.001 0.000 0.280 334 K C -0.251 176.304 176.600 -0.075 0.000 1.041 334 K CA -0.411 55.834 56.287 -0.070 0.000 0.905 334 K CB 1.105 33.553 32.500 -0.087 0.000 1.068 334 K HN 0.732 nan 8.250 nan 0.000 0.470 335 T N -1.316 113.205 114.554 -0.055 0.000 2.896 335 T HA 0.409 4.759 4.350 -0.001 0.000 0.297 335 T C -0.476 174.192 174.700 -0.052 0.000 1.108 335 T CA -0.832 61.237 62.100 -0.051 0.000 1.004 335 T CB 1.798 70.661 68.868 -0.009 0.000 1.159 335 T HN 0.271 nan 8.240 nan 0.000 0.499 336 T N 1.901 116.418 114.554 -0.062 0.000 2.791 336 T HA 0.448 4.797 4.350 -0.001 0.000 0.288 336 T C -0.689 173.982 174.700 -0.047 0.000 0.999 336 T CA -0.593 61.474 62.100 -0.056 0.000 0.952 336 T CB 1.261 70.087 68.868 -0.071 0.000 0.938 336 T HN 0.797 nan 8.240 nan 0.000 0.444 337 E N 4.444 124.626 120.200 -0.030 0.000 2.014 337 E HA 0.326 4.675 4.350 -0.001 0.000 0.275 337 E C -0.663 175.921 176.600 -0.027 0.000 0.997 337 E CA -0.471 55.916 56.400 -0.021 0.000 0.804 337 E CB 0.382 30.081 29.700 -0.003 0.000 1.090 337 E HN 0.579 nan 8.360 nan 0.000 0.401 338 I N 3.533 124.078 120.570 -0.043 0.000 2.325 338 I HA 0.103 4.272 4.170 -0.001 0.000 0.291 338 I C 0.193 176.266 176.117 -0.074 0.000 1.019 338 I CA -0.478 60.787 61.300 -0.057 0.000 1.302 338 I CB 1.578 39.534 38.000 -0.072 0.000 1.401 338 I HN 0.388 nan 8.210 nan 0.000 0.485 339 S N 5.192 120.857 115.700 -0.058 0.000 2.488 339 S HA 0.411 4.880 4.470 -0.001 0.000 0.278 339 S C 0.572 174.999 174.600 -0.287 0.000 1.259 339 S CA -0.259 57.896 58.200 -0.075 0.000 1.061 339 S CB 1.135 64.389 63.200 0.090 0.000 0.910 339 S HN 0.799 nan 8.310 nan 0.000 0.491 340 A N 3.570 126.059 122.820 -0.551 0.000 2.385 340 A HA 0.801 5.121 4.320 -0.001 0.000 0.209 340 A C -0.122 176.878 177.584 -0.973 0.000 2.123 340 A CA -0.156 51.540 52.037 -0.569 0.000 1.674 340 A CB 0.119 18.917 19.000 -0.337 0.000 1.212 340 A HN 0.590 nan 8.150 nan 0.000 0.422 341 E N -0.196 119.582 120.200 -0.703 0.000 2.343 341 E HA 0.491 4.841 4.350 -0.001 0.000 0.278 341 E C -1.139 175.344 176.600 -0.194 0.000 0.910 341 E CA -0.500 55.616 56.400 -0.473 0.000 0.757 341 E CB 1.210 30.800 29.700 -0.182 0.000 1.218 341 E HN 0.427 nan 8.360 nan 0.000 0.435 342 R N 2.296 122.814 120.500 0.030 0.000 2.694 342 R HA 0.299 4.639 4.340 -0.001 0.000 0.268 342 R C -0.317 175.880 176.300 -0.171 0.000 1.061 342 R CA 0.272 56.237 56.100 -0.224 0.000 1.133 342 R CB 0.056 30.089 30.300 -0.445 0.000 1.020 342 R HN 0.675 nan 8.270 nan 0.000 0.475 343 F N -1.243 118.723 119.950 0.027 0.000 2.937 343 F HA -0.205 4.321 4.527 -0.001 0.000 0.290 343 F C -0.063 175.772 175.800 0.057 0.000 0.802 343 F CA -0.175 57.846 58.000 0.034 0.000 1.336 343 F CB -2.113 36.908 39.000 0.035 0.000 1.438 343 F HN 0.409 nan 8.300 nan 0.000 0.469 344 L N 0.348 121.628 121.223 0.095 0.000 2.490 344 L HA 0.191 4.531 4.340 -0.001 0.000 0.274 344 L C 1.379 178.362 176.870 0.188 0.000 1.201 344 L CA 0.616 55.507 54.840 0.086 0.000 0.869 344 L CB 0.612 42.678 42.059 0.012 0.000 1.123 344 L HN 0.383 nan 8.230 nan 0.000 0.484 345 H N 0.837 119.960 119.070 0.088 0.000 4.278 345 H HA 0.196 4.751 4.556 -0.001 0.000 0.116 345 H C -0.593 174.809 175.328 0.123 0.000 1.206 345 H CA 0.244 56.373 56.048 0.133 0.000 0.893 345 H CB 0.572 30.434 29.762 0.166 0.000 1.325 345 H HN 0.728 nan 8.280 nan 0.000 0.241 346 D N -0.092 120.304 120.400 -0.007 0.000 2.449 346 D HA 0.575 5.214 4.640 -0.001 0.000 0.250 346 D C 0.358 176.688 176.300 0.050 0.000 1.050 346 D CA -0.334 53.649 54.000 -0.028 0.000 1.024 346 D CB 1.977 42.744 40.800 -0.055 0.000 1.218 346 D HN 0.707 nan 8.370 nan 0.000 0.566 347 G N -2.576 106.309 108.800 0.141 0.000 2.315 347 G HA2 0.594 4.554 3.960 -0.001 0.000 0.294 347 G HA3 0.594 4.554 3.960 -0.001 0.000 0.294 347 G C -1.174 173.939 174.900 0.354 0.000 1.300 347 G CA -0.309 44.893 45.100 0.170 0.000 0.843 347 G HN 0.905 nan 8.290 nan 0.000 0.527 348 G N -1.468 107.560 108.800 0.379 0.000 2.649 348 G HA2 0.661 4.620 3.960 -0.001 0.000 0.290 348 G HA3 0.661 4.620 3.960 -0.001 0.000 0.290 348 G C -1.047 174.169 174.900 0.527 0.000 1.426 348 G CA -0.877 44.554 45.100 0.552 0.000 0.794 348 G HN 0.717 nan 8.290 nan 0.000 0.483 349 L N 1.397 122.997 121.223 0.629 0.000 2.418 349 L HA 0.301 4.640 4.340 -0.001 0.000 0.265 349 L C 0.817 177.920 176.870 0.389 0.000 1.143 349 L CA -1.006 54.075 54.840 0.401 0.000 0.809 349 L CB 0.951 43.179 42.059 0.282 0.000 1.124 349 L HN 0.775 nan 8.230 nan 0.000 0.456 350 D N 1.381 121.954 120.400 0.288 0.000 2.380 350 D HA -0.028 4.611 4.640 -0.001 0.000 0.254 350 D C 1.134 177.566 176.300 0.220 0.000 1.288 350 D CA 0.042 54.216 54.000 0.290 0.000 1.008 350 D CB 0.771 41.755 40.800 0.307 0.000 1.099 350 D HN 0.617 nan 8.370 nan 0.000 0.537 351 G N -0.845 108.039 108.800 0.139 0.000 2.448 351 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.219 351 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.219 351 G C 1.492 176.313 174.900 -0.131 0.000 1.127 351 G CA 1.236 46.327 45.100 -0.015 0.000 0.766 351 G HN 0.587 nan 8.290 nan 0.000 0.552 352 S N -1.175 114.534 115.700 0.015 0.000 2.558 352 S HA 0.057 4.526 4.470 -0.001 0.000 0.217 352 S C 0.985 175.655 174.600 0.118 0.000 0.975 352 S CA 0.722 58.942 58.200 0.034 0.000 0.912 352 S CB -0.528 62.764 63.200 0.154 0.000 0.776 352 S HN 0.669 nan 8.310 nan 0.000 0.526 353 H N -0.291 118.808 119.070 0.048 0.000 2.992 353 H HA -0.165 4.391 4.556 -0.001 0.000 0.266 353 H C 1.359 176.759 175.328 0.120 0.000 1.200 353 H CA 0.843 56.892 56.048 0.001 0.000 1.135 353 H CB -0.966 28.648 29.762 -0.246 0.000 1.282 353 H HN 0.515 nan 8.280 nan 0.000 0.351 354 R N 0.081 120.630 120.500 0.082 0.000 2.167 354 R HA 0.097 4.436 4.340 -0.001 0.000 0.201 354 R C -0.281 175.676 176.300 -0.571 0.000 1.024 354 R CA 0.448 56.238 56.100 -0.517 0.000 1.053 354 R CB 0.599 30.329 30.300 -0.951 0.000 0.987 354 R HN 0.149 nan 8.270 nan 0.000 0.493 355 Y N -0.062 120.235 120.300 -0.005 0.000 2.341 355 Y HA 0.288 4.837 4.550 -0.001 0.000 0.337 355 Y C -0.709 175.192 175.900 0.002 0.000 1.014 355 Y CA -1.303 56.770 58.100 -0.046 0.000 1.111 355 Y CB 1.231 39.682 38.460 -0.014 0.000 1.194 355 Y HN -0.080 nan 8.280 nan 0.000 0.462 356 F N 5.246 125.139 119.950 -0.094 0.000 2.411 356 F HA 0.589 5.116 4.527 -0.001 0.000 0.355 356 F C -0.867 174.773 175.800 -0.267 0.000 1.117 356 F CA -1.777 56.141 58.000 -0.136 0.000 1.139 356 F CB 0.163 39.090 39.000 -0.122 0.000 1.120 356 F HN 0.333 nan 8.300 nan 0.000 0.493 357 I N 5.881 126.011 120.570 -0.733 0.000 2.355 357 I HA 0.327 4.497 4.170 -0.001 0.000 0.288 357 I C -0.122 175.326 176.117 -1.115 0.000 0.999 357 I CA -0.405 60.292 61.300 -1.006 0.000 1.163 357 I CB 1.788 38.986 38.000 -1.336 0.000 1.316 357 I HN 0.577 nan 8.210 nan 0.000 0.454 358 T N 4.672 118.653 114.554 -0.954 0.000 2.909 358 T HA 0.732 5.082 4.350 -0.001 0.000 0.299 358 T C -0.845 173.669 174.700 -0.310 0.000 1.073 358 T CA -0.524 61.179 62.100 -0.661 0.000 0.999 358 T CB 1.491 69.821 68.868 -0.896 0.000 1.098 358 T HN 0.607 nan 8.240 nan 0.000 0.477 359 A N 2.702 125.453 122.820 -0.114 0.000 2.309 359 A HA 0.704 5.023 4.320 -0.001 0.000 0.290 359 A C 0.570 178.167 177.584 0.022 0.000 1.206 359 A CA -0.332 51.693 52.037 -0.020 0.000 0.850 359 A CB -0.013 19.005 19.000 0.030 0.000 1.118 359 A HN 1.158 nan 8.150 nan 0.000 0.523 360 A N 3.674 126.505 122.820 0.019 0.000 2.910 360 A HA 0.370 4.689 4.320 -0.001 0.000 0.316 360 A C 1.128 178.785 177.584 0.122 0.000 1.493 360 A CA -0.278 51.807 52.037 0.080 0.000 1.150 360 A CB -0.742 18.280 19.000 0.036 0.000 1.159 360 A HN 1.019 nan 8.150 nan 0.000 0.526 361 N N 2.709 121.493 118.700 0.140 0.000 2.061 361 N HA -0.246 4.493 4.740 -0.001 0.000 0.193 361 N C 1.433 176.984 175.510 0.068 0.000 1.030 361 N CA 2.274 55.383 53.050 0.099 0.000 0.856 361 N CB -0.536 38.002 38.487 0.085 0.000 1.023 361 N HN 0.482 nan 8.380 nan 0.000 0.424 362 A N -0.082 122.767 122.820 0.049 0.000 2.070 362 A HA 0.011 4.331 4.320 -0.001 0.000 0.220 362 A C 2.026 179.614 177.584 0.006 0.000 1.159 362 A CA 0.940 52.927 52.037 -0.083 0.000 0.656 362 A CB -0.379 18.343 19.000 -0.463 0.000 0.800 362 A HN 0.403 nan 8.150 nan 0.000 0.453 363 R N -0.810 119.755 120.500 0.108 0.000 2.432 363 R HA 0.092 4.432 4.340 -0.001 0.000 0.260 363 R C -0.308 176.041 176.300 0.080 0.000 0.935 363 R CA 0.090 56.257 56.100 0.110 0.000 1.080 363 R CB 0.195 30.597 30.300 0.171 0.000 1.155 363 R HN 0.459 nan 8.270 nan 0.000 0.531 364 N N 1.484 120.231 118.700 0.078 0.000 2.725 364 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 364 N C -0.915 174.640 175.510 0.074 0.000 1.103 364 N CA 1.316 54.417 53.050 0.087 0.000 0.707 364 N CB -0.662 37.870 38.487 0.076 0.000 1.043 364 N HN 0.182 nan 8.380 nan 0.000 0.553 365 K N 0.425 120.858 120.400 0.054 0.000 2.208 365 K HA 0.572 4.891 4.320 -0.001 0.000 0.247 365 K C 0.473 177.064 176.600 -0.015 0.000 0.953 365 K CA -0.590 55.708 56.287 0.019 0.000 0.837 365 K CB 1.825 34.326 32.500 0.001 0.000 1.131 365 K HN 0.051 nan 8.250 nan 0.000 0.431 366 L N 1.829 123.025 121.223 -0.046 0.000 2.305 366 L HA 0.414 4.753 4.340 -0.001 0.000 0.284 366 L C -0.481 176.270 176.870 -0.198 0.000 1.013 366 L CA -1.170 53.599 54.840 -0.119 0.000 0.819 366 L CB 1.803 43.813 42.059 -0.081 0.000 1.227 366 L HN 0.119 nan 8.230 nan 0.000 0.417 367 V N 4.358 124.101 119.914 -0.285 0.000 2.427 367 V HA 0.428 4.547 4.120 -0.001 0.000 0.286 367 V C -0.020 175.799 176.094 -0.458 0.000 1.034 367 V CA -0.590 61.515 62.300 -0.325 0.000 0.893 367 V CB 2.183 33.827 31.823 -0.298 0.000 0.982 367 V HN 0.409 nan 8.190 nan 0.000 0.452 368 V N 5.894 125.521 119.914 -0.479 0.000 2.448 368 V HA 0.531 4.650 4.120 -0.001 0.000 0.295 368 V C -0.454 175.356 176.094 -0.472 0.000 1.025 368 V CA -0.544 61.378 62.300 -0.629 0.000 0.859 368 V CB 1.746 32.925 31.823 -1.074 0.000 0.988 368 V HN 0.565 nan 8.190 nan 0.000 0.431 369 I N 3.230 123.616 120.570 -0.308 0.000 2.474 369 I HA 0.408 4.578 4.170 -0.001 0.000 0.294 369 I C -0.238 175.829 176.117 -0.082 0.000 1.005 369 I CA -0.600 60.611 61.300 -0.148 0.000 1.113 369 I CB 1.868 39.862 38.000 -0.009 0.000 1.289 369 I HN 0.598 nan 8.210 nan 0.000 0.436 370 D N 4.131 124.481 120.400 -0.083 0.000 2.365 370 D HA 0.088 4.727 4.640 -0.001 0.000 0.237 370 D C 1.276 177.429 176.300 -0.246 0.000 1.190 370 D CA -0.093 53.804 54.000 -0.172 0.000 0.867 370 D CB 1.159 41.927 40.800 -0.054 0.000 1.050 370 D HN 0.695 nan 8.370 nan 0.000 0.491 371 T N 1.120 115.476 114.554 -0.330 0.000 3.035 371 T HA -0.101 4.249 4.350 -0.001 0.000 0.268 371 T C 1.566 176.119 174.700 -0.244 0.000 1.109 371 T CA 0.769 62.725 62.100 -0.240 0.000 1.119 371 T CB 0.127 68.889 68.868 -0.178 0.000 0.900 371 T HN 0.369 nan 8.240 nan 0.000 0.503 372 K N 0.671 120.843 120.400 -0.380 0.000 2.044 372 K HA -0.016 4.303 4.320 -0.001 0.000 0.204 372 K C 2.061 178.582 176.600 -0.132 0.000 1.049 372 K CA 0.991 57.136 56.287 -0.236 0.000 0.945 372 K CB 0.112 32.410 32.500 -0.338 0.000 0.724 372 K HN 0.163 nan 8.250 nan 0.000 0.440 373 E N -0.314 119.800 120.200 -0.143 0.000 2.442 373 E HA 0.029 4.378 4.350 -0.001 0.000 0.195 373 E C 0.617 177.167 176.600 -0.084 0.000 1.030 373 E CA 0.778 57.127 56.400 -0.085 0.000 0.869 373 E CB 0.444 30.109 29.700 -0.058 0.000 0.857 373 E HN 0.584 nan 8.360 nan 0.000 0.505 374 G N 1.988 110.724 108.800 -0.107 0.000 2.298 374 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.287 374 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.287 374 G C -0.100 174.751 174.900 -0.081 0.000 1.075 374 G CA 0.805 45.846 45.100 -0.098 0.000 0.960 374 G HN 0.194 nan 8.290 nan 0.000 0.502 375 K N -1.199 119.152 120.400 -0.082 0.000 2.532 375 K HA 0.589 4.908 4.320 -0.001 0.000 0.265 375 K C -0.187 176.358 176.600 -0.093 0.000 0.948 375 K CA -1.115 55.128 56.287 -0.074 0.000 0.842 375 K CB 2.322 34.788 32.500 -0.056 0.000 1.392 375 K HN 0.188 nan 8.250 nan 0.000 0.436 376 L N 2.566 123.727 121.223 -0.103 0.000 2.416 376 L HA 0.105 4.444 4.340 -0.001 0.000 0.272 376 L C 0.624 177.402 176.870 -0.153 0.000 1.161 376 L CA 0.011 54.763 54.840 -0.146 0.000 0.845 376 L CB 0.823 42.796 42.059 -0.144 0.000 1.119 376 L HN 0.660 nan 8.230 nan 0.000 0.464 377 V N 1.356 121.126 119.914 -0.241 0.000 3.604 377 V HA 0.717 4.837 4.120 -0.001 0.000 0.277 377 V C 0.338 176.254 176.094 -0.297 0.000 1.399 377 V CA 0.487 62.639 62.300 -0.247 0.000 1.034 377 V CB -0.241 31.418 31.823 -0.274 0.000 0.824 377 V HN 0.876 nan 8.190 nan 0.000 0.439 378 A N 0.054 122.663 122.820 -0.352 0.000 2.599 378 A HA 0.823 5.142 4.320 -0.001 0.000 0.294 378 A C -1.536 175.911 177.584 -0.230 0.000 1.055 378 A CA -0.431 51.452 52.037 -0.257 0.000 0.683 378 A CB 1.281 20.118 19.000 -0.270 0.000 1.278 378 A HN 0.323 nan 8.150 nan 0.000 0.412 379 I N 1.532 122.020 120.570 -0.137 0.000 2.534 379 I HA 0.424 4.594 4.170 -0.001 0.000 0.286 379 I C -1.092 174.988 176.117 -0.061 0.000 1.094 379 I CA -0.375 60.854 61.300 -0.118 0.000 1.055 379 I CB 2.029 39.967 38.000 -0.103 0.000 1.225 379 I HN 0.564 nan 8.210 nan 0.000 0.435 380 E N 4.548 124.719 120.200 -0.049 0.000 2.272 380 E HA 0.263 4.613 4.350 -0.001 0.000 0.269 380 E C -1.351 175.251 176.600 0.004 0.000 0.877 380 E CA -0.669 55.724 56.400 -0.011 0.000 0.755 380 E CB 3.030 32.734 29.700 0.007 0.000 1.192 380 E HN 0.484 nan 8.360 nan 0.000 0.422 381 D N 1.355 121.764 120.400 0.014 0.000 2.350 381 D HA 0.016 4.656 4.640 -0.001 0.000 0.249 381 D C 0.988 177.312 176.300 0.041 0.000 1.119 381 D CA 0.218 54.235 54.000 0.029 0.000 0.886 381 D CB 1.184 41.998 40.800 0.024 0.000 1.195 381 D HN 0.435 nan 8.370 nan 0.000 0.437 382 T N 0.564 115.165 114.554 0.078 0.000 3.085 382 T HA 0.156 4.506 4.350 -0.001 0.000 0.263 382 T C 1.499 176.227 174.700 0.047 0.000 1.127 382 T CA 0.706 62.872 62.100 0.110 0.000 1.103 382 T CB 0.084 69.121 68.868 0.281 0.000 0.921 382 T HN 0.661 nan 8.240 nan 0.000 0.510 383 G N 0.363 109.171 108.800 0.013 0.000 2.179 383 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.260 383 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.260 383 G C 0.393 175.226 174.900 -0.112 0.000 0.977 383 G CA -0.023 45.056 45.100 -0.036 0.000 0.641 383 G HN 1.092 nan 8.290 nan 0.000 0.533 384 G N -1.394 107.295 108.800 -0.184 0.000 2.667 384 G HA2 0.611 4.571 3.960 -0.001 0.000 0.310 384 G HA3 0.611 4.571 3.960 -0.001 0.000 0.310 384 G C -0.662 174.122 174.900 -0.194 0.000 1.259 384 G CA -0.440 44.368 45.100 -0.486 0.000 1.019 384 G HN 0.193 nan 8.290 nan 0.000 0.496 385 Q N 0.871 120.574 119.800 -0.162 0.000 2.372 385 Q HA 0.396 4.736 4.340 -0.001 0.000 0.259 385 Q C -0.468 175.625 176.000 0.155 0.000 0.993 385 Q CA -0.161 55.654 55.803 0.022 0.000 0.854 385 Q CB 1.029 29.757 28.738 -0.017 0.000 1.231 385 Q HN 0.718 nan 8.270 nan 0.000 0.462 386 T N 2.324 116.973 114.554 0.160 0.000 3.389 386 T HA -0.091 4.259 4.350 -0.001 0.000 0.422 386 T C -2.422 172.343 174.700 0.108 0.000 0.767 386 T CA -0.240 61.927 62.100 0.112 0.000 2.199 386 T CB -1.125 67.769 68.868 0.044 0.000 1.700 386 T HN 0.442 nan 8.240 nan 0.000 0.698 387 P HA 0.127 nan 4.420 nan 0.000 0.268 387 P C -0.301 176.931 177.300 -0.112 0.000 1.205 387 P CA 0.238 63.161 63.100 -0.294 0.000 0.771 387 P CB 0.579 32.113 31.700 -0.277 0.000 0.858 388 H N 5.411 124.322 119.070 -0.265 0.000 2.808 388 H HA 0.215 4.771 4.556 -0.001 0.000 0.268 388 H C -2.176 173.000 175.328 -0.253 0.000 1.306 388 H CA -1.859 54.050 56.048 -0.232 0.000 1.565 388 H CB 1.713 31.265 29.762 -0.350 0.000 1.632 388 H HN 0.218 nan 8.280 nan 0.000 0.525 389 P HA 0.084 nan 4.420 nan 0.000 0.235 389 P C 1.014 178.227 177.300 -0.146 0.000 1.177 389 P CA 1.459 64.420 63.100 -0.230 0.000 0.785 389 P CB 1.206 32.864 31.700 -0.071 0.000 0.885 390 G N 1.782 110.428 108.800 -0.256 0.000 2.531 390 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.274 390 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.274 390 G C 0.855 175.808 174.900 0.088 0.000 1.159 390 G CA 0.320 45.491 45.100 0.118 0.000 0.969 390 G HN 0.282 nan 8.290 nan 0.000 0.554 391 R N 1.606 122.130 120.500 0.039 0.000 2.317 391 R HA 0.448 4.787 4.340 -0.001 0.000 0.208 391 R C 1.419 177.747 176.300 0.046 0.000 0.914 391 R CA 1.179 57.192 56.100 -0.145 0.000 1.060 391 R CB -0.041 29.780 30.300 -0.798 0.000 1.015 391 R HN 2.045 nan 8.270 nan 0.000 0.498 392 G N 0.449 109.238 108.800 -0.018 0.000 2.725 392 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.220 392 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.220 392 G C -0.999 173.804 174.900 -0.161 0.000 1.357 392 G CA -0.504 44.362 45.100 -0.390 0.000 0.866 392 G HN 0.363 nan 8.290 nan 0.000 0.548 393 A N 0.209 122.810 122.820 -0.365 0.000 2.385 393 A HA 0.724 5.044 4.320 -0.001 0.000 0.290 393 A C -0.287 177.401 177.584 0.174 0.000 1.094 393 A CA -0.498 51.590 52.037 0.085 0.000 0.729 393 A CB 0.971 20.076 19.000 0.175 0.000 1.194 393 A HN 0.785 nan 8.150 nan 0.000 0.442 394 N N 1.755 120.656 118.700 0.334 0.000 2.456 394 N HA 0.801 5.541 4.740 -0.001 0.000 0.288 394 N C -0.943 174.780 175.510 0.356 0.000 1.059 394 N CA 0.264 53.497 53.050 0.305 0.000 0.946 394 N CB 1.649 40.305 38.487 0.282 0.000 1.150 394 N HN 0.677 nan 8.380 nan 0.000 0.479 395 F N -2.288 117.739 119.950 0.128 0.000 2.719 395 F HA 0.401 4.927 4.527 -0.001 0.000 0.309 395 F C -1.387 174.468 175.800 0.091 0.000 1.138 395 F CA -1.231 56.823 58.000 0.091 0.000 0.943 395 F CB 0.554 39.612 39.000 0.096 0.000 1.304 395 F HN -0.001 nan 8.300 nan 0.000 0.445 396 V N 3.072 123.139 119.914 0.255 0.000 2.353 396 V HA 0.162 4.282 4.120 -0.001 0.000 0.264 396 V C 0.221 176.477 176.094 0.270 0.000 1.049 396 V CA -0.309 62.071 62.300 0.134 0.000 0.896 396 V CB -0.008 31.872 31.823 0.096 0.000 1.025 396 V HN 0.852 nan 8.190 nan 0.000 0.475 397 H N 8.163 127.289 119.070 0.093 0.000 2.848 397 H HA 0.124 4.680 4.556 -0.001 0.000 0.341 397 H C -1.759 173.621 175.328 0.087 0.000 1.060 397 H CA -1.505 54.677 56.048 0.223 0.000 1.444 397 H CB 1.941 31.815 29.762 0.187 0.000 1.446 397 H HN 0.341 nan 8.280 nan 0.000 0.583 398 P HA -0.155 nan 4.420 nan 0.000 0.217 398 P C 1.173 178.497 177.300 0.039 0.000 1.148 398 P CA 2.476 65.547 63.100 -0.049 0.000 0.828 398 P CB 0.293 31.897 31.700 -0.159 0.000 0.783 399 T N -6.675 107.968 114.554 0.148 0.000 2.964 399 T HA 0.134 4.483 4.350 -0.001 0.000 0.249 399 T C 1.294 175.985 174.700 -0.014 0.000 1.000 399 T CA 0.020 62.116 62.100 -0.006 0.000 0.992 399 T CB -0.733 68.012 68.868 -0.206 0.000 1.087 399 T HN -0.163 nan 8.240 nan 0.000 0.489 400 F N 2.726 122.754 119.950 0.131 0.000 2.664 400 F HA 0.533 5.060 4.527 -0.001 0.000 0.296 400 F C 1.949 177.542 175.800 -0.345 0.000 1.125 400 F CA -0.043 57.856 58.000 -0.167 0.000 1.444 400 F CB -0.587 38.151 39.000 -0.437 0.000 1.114 400 F HN 0.605 nan 8.300 nan 0.000 0.576 401 G N -0.114 108.597 108.800 -0.148 0.000 2.615 401 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 401 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 401 G C -2.825 171.894 174.900 -0.302 0.000 1.339 401 G CA -1.317 43.453 45.100 -0.550 0.000 0.884 401 G HN -0.045 nan 8.290 nan 0.000 0.559 402 P HA 0.391 nan 4.420 nan 0.000 0.261 402 P C 0.225 177.383 177.300 -0.236 0.000 1.183 402 P CA 0.725 63.711 63.100 -0.189 0.000 0.761 402 P CB 0.913 32.538 31.700 -0.125 0.000 0.785 403 V N 1.134 120.886 119.914 -0.269 0.000 3.159 403 V HA 0.744 4.863 4.120 -0.001 0.000 0.308 403 V C -1.780 174.239 176.094 -0.125 0.000 1.190 403 V CA -1.221 60.923 62.300 -0.259 0.000 1.037 403 V CB 2.411 34.002 31.823 -0.387 0.000 1.060 403 V HN 0.575 nan 8.190 nan 0.000 0.437 404 W N 1.942 123.138 121.300 -0.174 0.000 2.785 404 W HA 0.870 5.530 4.660 -0.001 0.000 0.333 404 W C -0.425 176.089 176.519 -0.008 0.000 1.062 404 W CA -0.152 57.179 57.345 -0.023 0.000 1.233 404 W CB 1.893 31.396 29.460 0.072 0.000 1.413 404 W HN 1.053 nan 8.180 nan 0.000 0.489 405 A N 3.418 126.055 122.820 -0.304 0.000 2.356 405 A HA 0.812 5.132 4.320 -0.001 0.000 0.323 405 A C -0.979 176.144 177.584 -0.769 0.000 1.119 405 A CA -0.548 51.303 52.037 -0.310 0.000 0.790 405 A CB 1.950 20.957 19.000 0.012 0.000 1.273 405 A HN 0.519 nan 8.150 nan 0.000 0.452 406 T N -0.037 114.233 114.554 -0.473 0.000 2.916 406 T HA 0.650 5.000 4.350 -0.001 0.000 0.305 406 T C 0.010 174.536 174.700 -0.290 0.000 1.119 406 T CA 0.195 62.017 62.100 -0.464 0.000 1.008 406 T CB 1.129 69.767 68.868 -0.383 0.000 1.129 406 T HN 1.431 nan 8.240 nan 0.000 0.480 407 S N 2.563 118.117 115.700 -0.242 0.000 2.748 407 S HA 0.801 5.271 4.470 -0.001 0.000 0.299 407 S C -0.946 173.485 174.600 -0.282 0.000 1.119 407 S CA -0.620 57.510 58.200 -0.117 0.000 0.997 407 S CB 0.754 63.943 63.200 -0.018 0.000 1.223 407 S HN 0.833 nan 8.310 nan 0.000 0.541 408 H N -1.003 118.034 119.070 -0.055 0.000 2.768 408 H HA 0.488 5.044 4.556 -0.001 0.000 0.371 408 H C 0.373 175.670 175.328 -0.053 0.000 1.151 408 H CA -0.776 55.247 56.048 -0.042 0.000 1.165 408 H CB 1.396 31.134 29.762 -0.040 0.000 1.722 408 H HN 0.473 nan 8.280 nan 0.000 0.543 409 M N 0.677 120.307 119.600 0.050 0.000 2.334 409 M HA 0.059 4.539 4.480 -0.001 0.000 0.266 409 M C 1.918 178.225 176.300 0.012 0.000 1.082 409 M CA 1.403 56.691 55.300 -0.021 0.000 1.141 409 M CB 0.152 32.701 32.600 -0.084 0.000 1.380 409 M HN 0.857 nan 8.290 nan 0.000 0.440 410 G N 0.633 109.461 108.800 0.046 0.000 2.623 410 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.214 410 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.214 410 G C -0.079 174.821 174.900 -0.000 0.000 1.138 410 G CA 0.425 45.535 45.100 0.018 0.000 0.794 410 G HN 0.552 nan 8.290 nan 0.000 0.535 411 D N -1.830 118.573 120.400 0.005 0.000 2.677 411 D HA 0.205 4.845 4.640 -0.001 0.000 0.298 411 D C -0.256 176.039 176.300 -0.008 0.000 1.250 411 D CA -0.448 53.535 54.000 -0.029 0.000 0.888 411 D CB 0.181 40.929 40.800 -0.086 0.000 1.397 411 D HN -0.046 nan 8.370 nan 0.000 0.461 412 D N -1.012 119.381 120.400 -0.013 0.000 2.319 412 D HA 0.080 4.719 4.640 -0.001 0.000 0.230 412 D C 0.083 176.388 176.300 0.008 0.000 1.094 412 D CA -0.166 53.841 54.000 0.011 0.000 0.856 412 D CB -0.481 40.338 40.800 0.031 0.000 0.915 412 D HN 0.386 nan 8.370 nan 0.000 0.517 413 S N -0.564 115.105 115.700 -0.051 0.000 2.584 413 S HA 0.472 4.942 4.470 -0.001 0.000 0.273 413 S C -0.052 174.536 174.600 -0.020 0.000 1.311 413 S CA -0.808 57.333 58.200 -0.097 0.000 1.034 413 S CB 1.738 64.792 63.200 -0.243 0.000 0.939 413 S HN -0.019 nan 8.310 nan 0.000 0.513 414 V N 2.033 121.789 119.914 -0.264 0.000 2.448 414 V HA 0.762 4.881 4.120 -0.001 0.000 0.295 414 V C 0.256 176.048 176.094 -0.503 0.000 1.025 414 V CA -0.503 61.556 62.300 -0.403 0.000 0.859 414 V CB 1.089 32.450 31.823 -0.770 0.000 0.988 414 V HN 1.216 nan 8.190 nan 0.000 0.431 415 A N 6.032 128.733 122.820 -0.199 0.000 2.350 415 A HA 0.930 5.249 4.320 -0.001 0.000 0.324 415 A C -0.971 176.561 177.584 -0.087 0.000 1.118 415 A CA -0.590 51.374 52.037 -0.122 0.000 0.783 415 A CB 1.056 20.093 19.000 0.061 0.000 1.236 415 A HN 0.785 nan 8.150 nan 0.000 0.457 416 L N 2.769 123.955 121.223 -0.061 0.000 2.322 416 L HA 0.601 4.940 4.340 -0.001 0.000 0.281 416 L C -0.543 176.298 176.870 -0.049 0.000 1.014 416 L CA -0.366 54.460 54.840 -0.023 0.000 0.815 416 L CB 1.639 43.697 42.059 -0.001 0.000 1.247 416 L HN 0.720 nan 8.230 nan 0.000 0.421 417 I N 1.335 121.924 120.570 0.032 0.000 2.474 417 I HA 0.553 4.722 4.170 -0.001 0.000 0.294 417 I C 0.518 176.582 176.117 -0.090 0.000 1.005 417 I CA -0.375 60.929 61.300 0.008 0.000 1.113 417 I CB 1.863 39.953 38.000 0.150 0.000 1.289 417 I HN 0.654 nan 8.210 nan 0.000 0.436 418 G N 3.140 111.802 108.800 -0.231 0.000 2.398 418 G HA2 0.315 4.274 3.960 -0.001 0.000 0.246 418 G HA3 0.315 4.274 3.960 -0.001 0.000 0.246 418 G C 0.433 174.979 174.900 -0.591 0.000 1.289 418 G CA 0.162 45.040 45.100 -0.370 0.000 0.869 418 G HN 0.734 nan 8.290 nan 0.000 0.543 419 T N -1.383 112.827 114.554 -0.574 0.000 3.296 419 T HA 0.234 4.584 4.350 -0.001 0.000 0.285 419 T C -0.145 174.151 174.700 -0.675 0.000 1.014 419 T CA -0.386 61.253 62.100 -0.769 0.000 0.920 419 T CB 0.577 69.362 68.868 -0.139 0.000 1.143 419 T HN 0.357 nan 8.240 nan 0.000 0.522 420 D N 2.230 122.248 120.400 -0.636 0.000 2.441 420 D HA 0.321 4.961 4.640 -0.001 0.000 0.287 420 D C -1.542 174.564 176.300 -0.324 0.000 1.198 420 D CA -2.353 51.457 54.000 -0.316 0.000 0.894 420 D CB 1.724 42.474 40.800 -0.083 0.000 1.070 420 D HN 0.033 nan 8.370 nan 0.000 0.499 421 P HA -0.137 nan 4.420 nan 0.000 0.218 421 P C 0.925 178.168 177.300 -0.094 0.000 1.148 421 P CA 1.015 63.953 63.100 -0.269 0.000 0.822 421 P CB 0.740 32.352 31.700 -0.147 0.000 0.784 422 E N -0.467 119.715 120.200 -0.032 0.000 2.086 422 E HA 0.003 4.353 4.350 -0.001 0.000 0.190 422 E C 2.345 178.928 176.600 -0.028 0.000 0.975 422 E CA 1.063 57.461 56.400 -0.002 0.000 0.813 422 E CB -0.525 29.199 29.700 0.040 0.000 0.768 422 E HN 0.273 nan 8.360 nan 0.000 0.457 423 G N -0.178 108.611 108.800 -0.018 0.000 2.539 423 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.215 423 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.215 423 G C 0.285 175.051 174.900 -0.224 0.000 1.141 423 G CA 0.171 45.233 45.100 -0.064 0.000 0.806 423 G HN 0.165 nan 8.290 nan 0.000 0.533 424 H N -0.252 118.758 119.070 -0.100 0.000 2.439 424 H HA 0.313 4.869 4.556 -0.001 0.000 0.228 424 H C -1.834 173.403 175.328 -0.152 0.000 1.423 424 H CA -1.345 54.642 56.048 -0.102 0.000 1.386 424 H CB 1.756 31.457 29.762 -0.102 0.000 1.641 424 H HN 0.068 nan 8.280 nan 0.000 0.508 425 P HA -0.202 nan 4.420 nan 0.000 0.214 425 P C 1.220 178.466 177.300 -0.091 0.000 1.163 425 P CA 1.324 64.371 63.100 -0.087 0.000 0.889 425 P CB 0.514 32.178 31.700 -0.059 0.000 0.790 426 D N -1.536 118.831 120.400 -0.055 0.000 2.178 426 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 426 D C 1.497 177.748 176.300 -0.081 0.000 0.980 426 D CA 0.977 54.947 54.000 -0.049 0.000 0.842 426 D CB -0.716 40.072 40.800 -0.020 0.000 0.948 426 D HN 0.102 nan 8.370 nan 0.000 0.472 427 N N 0.273 118.919 118.700 -0.091 0.000 2.446 427 N HA 0.049 4.789 4.740 -0.001 0.000 0.179 427 N C 0.191 175.532 175.510 -0.283 0.000 1.054 427 N CA 0.137 53.091 53.050 -0.159 0.000 0.905 427 N CB -0.090 38.328 38.487 -0.116 0.000 0.973 427 N HN 0.021 nan 8.380 nan 0.000 0.448 428 A N 0.232 122.831 122.820 -0.369 0.000 2.524 428 A HA 0.134 4.454 4.320 -0.001 0.000 0.250 428 A C -0.089 177.138 177.584 -0.594 0.000 1.078 428 A CA -0.170 51.416 52.037 -0.751 0.000 0.761 428 A CB -0.769 17.689 19.000 -0.903 0.000 1.012 428 A HN 0.525 nan 8.150 nan 0.000 0.500 429 W N 0.287 121.481 121.300 -0.176 0.000 4.141 429 W HA -0.217 4.443 4.660 -0.001 0.000 0.336 429 W C 0.322 176.761 176.519 -0.133 0.000 1.258 429 W CA 0.781 58.025 57.345 -0.169 0.000 0.747 429 W CB -1.572 27.781 29.460 -0.178 0.000 2.338 429 W HN 0.668 nan 8.180 nan 0.000 1.410 430 K N 0.543 120.925 120.400 -0.030 0.000 2.259 430 K HA 0.455 4.774 4.320 -0.001 0.000 0.252 430 K C 0.242 176.780 176.600 -0.102 0.000 0.936 430 K CA -1.298 54.955 56.287 -0.058 0.000 0.810 430 K CB 1.677 34.114 32.500 -0.104 0.000 1.143 430 K HN -0.248 nan 8.250 nan 0.000 0.427 431 I N 4.854 125.377 120.570 -0.079 0.000 2.421 431 I HA -0.027 4.143 4.170 -0.001 0.000 0.291 431 I C 1.185 177.187 176.117 -0.192 0.000 1.089 431 I CA 0.455 61.697 61.300 -0.097 0.000 1.354 431 I CB -0.093 37.880 38.000 -0.045 0.000 1.413 431 I HN 0.627 nan 8.210 nan 0.000 0.513 432 L N 3.983 125.003 121.223 -0.338 0.000 2.375 432 L HA 0.158 4.497 4.340 -0.001 0.000 0.215 432 L C 0.363 176.937 176.870 -0.494 0.000 1.108 432 L CA 0.693 55.145 54.840 -0.647 0.000 0.830 432 L CB -0.075 41.210 42.059 -1.289 0.000 0.959 432 L HN 0.565 nan 8.230 nan 0.000 0.457 433 D N -1.602 118.672 120.400 -0.210 0.000 2.663 433 D HA 0.348 4.988 4.640 -0.001 0.000 0.233 433 D C -1.537 174.789 176.300 0.043 0.000 1.240 433 D CA -0.167 53.867 54.000 0.057 0.000 0.774 433 D CB 2.205 43.202 40.800 0.327 0.000 1.443 433 D HN -0.239 nan 8.370 nan 0.000 0.441 434 S N 1.372 117.130 115.700 0.097 0.000 2.572 434 S HA 0.826 5.295 4.470 -0.001 0.000 0.274 434 S C -1.689 172.965 174.600 0.090 0.000 1.150 434 S CA -0.652 57.506 58.200 -0.071 0.000 0.944 434 S CB 0.144 63.315 63.200 -0.049 0.000 1.071 434 S HN 0.353 nan 8.310 nan 0.000 0.479 435 F N 2.054 122.026 119.950 0.037 0.000 2.668 435 F HA 0.793 5.319 4.527 -0.001 0.000 0.309 435 F C -3.034 172.826 175.800 0.100 0.000 1.117 435 F CA -2.169 55.877 58.000 0.077 0.000 0.951 435 F CB 0.807 39.866 39.000 0.098 0.000 1.323 435 F HN 0.288 nan 8.300 nan 0.000 0.451 436 P HA 0.468 nan 4.420 nan 0.000 0.278 436 P C -0.924 176.646 177.300 0.449 0.000 1.238 436 P CA 0.118 63.403 63.100 0.310 0.000 0.794 436 P CB 1.927 33.792 31.700 0.275 0.000 0.955 437 A N 2.604 125.533 122.820 0.182 0.000 3.944 437 A HA 0.417 4.737 4.320 -0.001 0.000 0.151 437 A C 1.724 179.067 177.584 -0.402 0.000 1.301 437 A CA -0.483 51.457 52.037 -0.161 0.000 1.020 437 A CB -0.626 18.382 19.000 0.012 0.000 1.627 437 A HN 0.453 nan 8.150 nan 0.000 0.661 438 L N -0.480 120.480 121.223 -0.437 0.000 2.017 438 L HA 0.200 4.539 4.340 -0.001 0.000 0.208 438 L C 1.323 178.179 176.870 -0.023 0.000 1.073 438 L CA 1.409 56.136 54.840 -0.187 0.000 0.745 438 L CB -0.489 41.479 42.059 -0.152 0.000 0.894 438 L HN 0.914 nan 8.230 nan 0.000 0.432 439 G N -2.261 106.524 108.800 -0.025 0.000 2.320 439 G HA2 0.374 4.334 3.960 -0.001 0.000 0.296 439 G HA3 0.374 4.334 3.960 -0.001 0.000 0.296 439 G C -0.812 174.088 174.900 0.001 0.000 1.306 439 G CA -0.391 44.711 45.100 0.004 0.000 0.836 439 G HN 0.166 nan 8.290 nan 0.000 0.517 440 G N -1.778 107.023 108.800 0.003 0.000 2.651 440 G HA2 0.558 4.518 3.960 -0.001 0.000 0.260 440 G HA3 0.558 4.518 3.960 -0.001 0.000 0.260 440 G C 1.275 176.173 174.900 -0.003 0.000 1.216 440 G CA 1.128 46.229 45.100 0.002 0.000 0.913 440 G HN 2.357 nan 8.290 nan 0.000 0.535 441 G N -1.609 107.187 108.800 -0.006 0.000 2.132 441 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.228 441 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.228 441 G C 0.572 175.456 174.900 -0.026 0.000 1.000 441 G CA 0.708 45.797 45.100 -0.018 0.000 0.693 441 G HN 1.336 nan 8.290 nan 0.000 0.515 442 S N -0.995 114.691 115.700 -0.023 0.000 2.576 442 S HA 0.667 5.137 4.470 -0.001 0.000 0.276 442 S C 1.515 176.041 174.600 -0.123 0.000 1.339 442 S CA 0.047 58.232 58.200 -0.025 0.000 1.039 442 S CB 0.923 64.127 63.200 0.007 0.000 0.902 442 S HN 0.435 nan 8.310 nan 0.000 0.516 443 L N 2.192 123.325 121.223 -0.151 0.000 2.694 443 L HA 0.460 4.800 4.340 -0.001 0.000 0.228 443 L C -0.868 175.618 176.870 -0.640 0.000 1.048 443 L CA 0.132 54.672 54.840 -0.500 0.000 0.887 443 L CB 0.327 42.046 42.059 -0.566 0.000 1.265 443 L HN 0.526 nan 8.230 nan 0.000 0.492 444 F N -0.158 119.878 119.950 0.143 0.000 2.581 444 F HA 0.501 5.028 4.527 -0.001 0.000 0.311 444 F C -0.503 175.384 175.800 0.144 0.000 1.113 444 F CA -0.650 57.436 58.000 0.143 0.000 0.935 444 F CB 2.321 41.410 39.000 0.148 0.000 1.232 444 F HN -0.302 nan 8.300 nan 0.000 0.445 445 I N 2.900 123.638 120.570 0.280 0.000 2.530 445 I HA 0.679 4.848 4.170 -0.001 0.000 0.297 445 I C -1.316 174.975 176.117 0.291 0.000 1.011 445 I CA -0.626 60.819 61.300 0.241 0.000 1.107 445 I CB 1.667 39.718 38.000 0.085 0.000 1.285 445 I HN 0.625 nan 8.210 nan 0.000 0.436 446 K N 3.740 124.377 120.400 0.395 0.000 2.546 446 K HA 0.659 4.978 4.320 -0.001 0.000 0.264 446 K C -1.195 175.784 176.600 0.632 0.000 0.937 446 K CA -0.418 56.146 56.287 0.462 0.000 0.833 446 K CB 2.181 34.933 32.500 0.420 0.000 1.378 446 K HN 0.657 nan 8.250 nan 0.000 0.432 447 T N 0.520 115.408 114.554 0.556 0.000 2.671 447 T HA 0.469 4.818 4.350 -0.001 0.000 0.300 447 T C -2.172 172.530 174.700 0.002 0.000 1.238 447 T CA -0.472 61.882 62.100 0.424 0.000 1.020 447 T CB 0.778 69.812 68.868 0.278 0.000 1.503 447 T HN 0.579 nan 8.240 nan 0.000 0.497 448 H N 0.096 118.923 119.070 -0.405 0.000 3.046 448 H HA 0.353 4.909 4.556 -0.001 0.000 0.363 448 H C -2.439 172.764 175.328 -0.209 0.000 1.203 448 H CA -1.498 54.249 56.048 -0.502 0.000 1.169 448 H CB 2.485 31.523 29.762 -1.206 0.000 1.851 448 H HN 0.320 nan 8.280 nan 0.000 0.546 449 P HA -0.088 nan 4.420 nan 0.000 0.219 449 P C 0.569 177.901 177.300 0.053 0.000 1.146 449 P CA 1.071 64.101 63.100 -0.116 0.000 0.808 449 P CB 0.395 31.982 31.700 -0.189 0.000 0.779 450 N N -1.634 117.228 118.700 0.270 0.000 2.336 450 N HA 0.037 4.776 4.740 -0.001 0.000 0.189 450 N C 0.361 175.949 175.510 0.130 0.000 1.113 450 N CA 0.409 53.576 53.050 0.195 0.000 0.858 450 N CB 0.014 38.625 38.487 0.206 0.000 0.970 450 N HN 0.062 nan 8.380 nan 0.000 0.471 451 S N 0.195 115.961 115.700 0.111 0.000 2.578 451 S HA 0.240 4.710 4.470 -0.001 0.000 0.301 451 S C 0.629 175.233 174.600 0.007 0.000 1.091 451 S CA -0.646 57.631 58.200 0.127 0.000 1.032 451 S CB 1.428 64.792 63.200 0.272 0.000 1.064 451 S HN 0.285 nan 8.310 nan 0.000 0.508 452 Q N 1.667 121.366 119.800 -0.167 0.000 2.219 452 Q HA 0.242 4.582 4.340 -0.001 0.000 0.209 452 Q C -1.138 174.578 176.000 -0.474 0.000 0.854 452 Q CA -0.193 55.399 55.803 -0.352 0.000 0.960 452 Q CB 0.033 28.487 28.738 -0.475 0.000 1.116 452 Q HN 0.629 nan 8.270 nan 0.000 0.500 453 Y N 0.655 121.003 120.300 0.079 0.000 2.446 453 Y HA 0.525 5.074 4.550 -0.001 0.000 0.338 453 Y C -0.750 175.173 175.900 0.038 0.000 1.055 453 Y CA -1.719 56.373 58.100 -0.014 0.000 1.101 453 Y CB 1.755 40.135 38.460 -0.134 0.000 1.221 453 Y HN 0.072 nan 8.280 nan 0.000 0.460 454 L N 3.846 125.155 121.223 0.143 0.000 2.316 454 L HA 0.524 4.864 4.340 -0.001 0.000 0.280 454 L C -1.857 175.174 176.870 0.269 0.000 1.006 454 L CA -0.821 54.157 54.840 0.229 0.000 0.836 454 L CB 0.120 42.245 42.059 0.110 0.000 1.221 454 L HN 0.441 nan 8.230 nan 0.000 0.418 455 Y N 4.086 124.626 120.300 0.400 0.000 2.323 455 Y HA 0.670 5.219 4.550 -0.001 0.000 0.331 455 Y C -0.112 175.986 175.900 0.330 0.000 1.092 455 Y CA -0.771 57.550 58.100 0.369 0.000 1.150 455 Y CB 1.751 40.497 38.460 0.476 0.000 1.200 455 Y HN 0.269 nan 8.280 nan 0.000 0.472 456 V N 3.604 123.741 119.914 0.371 0.000 2.569 456 V HA 0.261 4.381 4.120 -0.001 0.000 0.301 456 V C -0.677 175.511 176.094 0.157 0.000 1.044 456 V CA -1.096 61.363 62.300 0.265 0.000 0.874 456 V CB 1.425 33.386 31.823 0.230 0.000 1.002 456 V HN 0.819 nan 8.190 nan 0.000 0.424 457 D N 3.926 124.441 120.400 0.193 0.000 2.451 457 D HA 0.708 5.348 4.640 -0.001 0.000 0.259 457 D C 0.267 176.606 176.300 0.065 0.000 1.201 457 D CA -0.424 53.647 54.000 0.119 0.000 1.028 457 D CB 1.659 42.594 40.800 0.224 0.000 1.095 457 D HN 0.732 nan 8.370 nan 0.000 0.539 458 A N -0.745 122.100 122.820 0.043 0.000 3.165 458 A HA 0.308 4.627 4.320 -0.001 0.000 0.212 458 A C 1.017 178.622 177.584 0.035 0.000 0.935 458 A CA -0.358 51.691 52.037 0.019 0.000 1.100 458 A CB -0.696 18.295 19.000 -0.015 0.000 1.260 458 A HN 0.448 nan 8.150 nan 0.000 0.532 459 T N 0.771 115.375 114.554 0.084 0.000 2.649 459 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 459 T C 1.430 176.180 174.700 0.084 0.000 1.036 459 T CA 1.972 64.150 62.100 0.131 0.000 1.157 459 T CB -0.341 68.672 68.868 0.241 0.000 0.861 459 T HN 0.484 nan 8.240 nan 0.000 0.445 460 L N 0.856 122.110 121.223 0.051 0.000 2.629 460 L HA 0.204 4.543 4.340 -0.001 0.000 0.230 460 L C 1.066 177.933 176.870 -0.005 0.000 1.151 460 L CA -0.345 54.507 54.840 0.020 0.000 0.924 460 L CB -0.494 41.574 42.059 0.014 0.000 1.137 460 L HN 0.246 nan 8.230 nan 0.000 0.457 461 N N 2.262 120.959 118.700 -0.005 0.000 2.492 461 N HA 0.031 4.771 4.740 -0.001 0.000 0.262 461 N C -1.504 173.992 175.510 -0.023 0.000 1.202 461 N CA -0.950 52.091 53.050 -0.014 0.000 0.926 461 N CB 1.591 40.071 38.487 -0.013 0.000 1.078 461 N HN -0.054 nan 8.380 nan 0.000 0.454 462 P HA -0.021 nan 4.420 nan 0.000 0.226 462 P C -0.324 176.957 177.300 -0.032 0.000 1.153 462 P CA 0.985 64.066 63.100 -0.032 0.000 0.777 462 P CB 0.417 32.100 31.700 -0.029 0.000 0.794 463 E N -0.120 120.064 120.200 -0.027 0.000 2.167 463 E HA 0.304 4.653 4.350 -0.001 0.000 0.284 463 E C 1.178 177.758 176.600 -0.034 0.000 1.016 463 E CA -0.294 56.089 56.400 -0.028 0.000 0.817 463 E CB 1.495 31.181 29.700 -0.022 0.000 1.080 463 E HN -0.037 nan 8.360 nan 0.000 0.397 464 A N 4.560 127.358 122.820 -0.038 0.000 1.908 464 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 464 A C 1.734 179.289 177.584 -0.048 0.000 1.181 464 A CA 1.281 53.292 52.037 -0.043 0.000 0.627 464 A CB -0.177 18.797 19.000 -0.043 0.000 0.818 464 A HN 0.542 nan 8.150 nan 0.000 0.445 465 E N -0.309 119.863 120.200 -0.046 0.000 2.118 465 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 465 E C 1.958 178.522 176.600 -0.060 0.000 0.992 465 E CA 1.330 57.697 56.400 -0.055 0.000 0.804 465 E CB -0.269 29.405 29.700 -0.043 0.000 0.741 465 E HN 0.769 nan 8.360 nan 0.000 0.458 466 I N 0.712 121.255 120.570 -0.045 0.000 2.429 466 I HA -0.180 3.989 4.170 -0.001 0.000 0.247 466 I C 2.534 178.622 176.117 -0.048 0.000 1.099 466 I CA 0.946 62.220 61.300 -0.043 0.000 1.422 466 I CB -0.281 37.705 38.000 -0.024 0.000 1.112 466 I HN 0.025 nan 8.210 nan 0.000 0.430 467 S N 0.805 116.484 115.700 -0.036 0.000 2.442 467 S HA -0.074 4.395 4.470 -0.001 0.000 0.236 467 S C 1.785 176.369 174.600 -0.027 0.000 1.007 467 S CA 1.055 59.243 58.200 -0.021 0.000 0.965 467 S CB -0.731 62.459 63.200 -0.017 0.000 0.773 467 S HN 0.476 nan 8.310 nan 0.000 0.504 468 G N -0.030 108.735 108.800 -0.057 0.000 3.284 468 G HA2 0.514 4.474 3.960 -0.001 0.000 0.236 468 G HA3 0.514 4.474 3.960 -0.001 0.000 0.236 468 G C -0.032 174.781 174.900 -0.144 0.000 1.158 468 G CA -0.285 44.768 45.100 -0.077 0.000 0.774 468 G HN 0.466 nan 8.290 nan 0.000 0.545 469 S N -1.493 114.115 115.700 -0.154 0.000 2.704 469 S HA 0.753 5.222 4.470 -0.001 0.000 0.296 469 S C -1.048 173.412 174.600 -0.233 0.000 1.138 469 S CA -0.518 57.545 58.200 -0.227 0.000 0.875 469 S CB 2.607 65.693 63.200 -0.191 0.000 1.151 469 S HN -0.033 nan 8.310 nan 0.000 0.500 470 V N 0.958 120.697 119.914 -0.291 0.000 2.841 470 V HA 0.779 4.899 4.120 -0.001 0.000 0.310 470 V C -0.340 175.640 176.094 -0.189 0.000 1.090 470 V CA -0.808 61.336 62.300 -0.260 0.000 0.930 470 V CB 1.783 33.315 31.823 -0.484 0.000 1.014 470 V HN 1.037 nan 8.190 nan 0.000 0.425 471 A N 3.723 126.436 122.820 -0.178 0.000 2.310 471 A HA 0.835 5.155 4.320 -0.001 0.000 0.299 471 A C -0.740 176.719 177.584 -0.209 0.000 1.147 471 A CA -0.419 51.435 52.037 -0.304 0.000 0.818 471 A CB 1.075 19.644 19.000 -0.719 0.000 1.096 471 A HN 0.805 nan 8.150 nan 0.000 0.495 472 V N 2.687 122.433 119.914 -0.279 0.000 2.482 472 V HA 0.427 4.546 4.120 -0.001 0.000 0.295 472 V C -1.116 174.816 176.094 -0.271 0.000 1.026 472 V CA -0.264 61.860 62.300 -0.293 0.000 0.856 472 V CB 0.885 32.451 31.823 -0.428 0.000 1.001 472 V HN 0.723 nan 8.190 nan 0.000 0.424 473 F N 1.996 121.965 119.950 0.032 0.000 2.422 473 F HA 0.485 5.011 4.527 -0.001 0.000 0.333 473 F C 0.488 176.357 175.800 0.116 0.000 1.095 473 F CA -0.622 57.431 58.000 0.088 0.000 1.038 473 F CB 1.262 40.315 39.000 0.087 0.000 1.156 473 F HN 0.425 nan 8.300 nan 0.000 0.483 474 D N 3.252 123.821 120.400 0.281 0.000 2.411 474 D HA 0.224 4.863 4.640 -0.001 0.000 0.225 474 D C 1.117 177.413 176.300 -0.007 0.000 1.156 474 D CA 0.102 54.206 54.000 0.172 0.000 0.874 474 D CB 0.531 41.435 40.800 0.173 0.000 1.034 474 D HN 0.504 nan 8.370 nan 0.000 0.502 475 I N 3.151 123.640 120.570 -0.135 0.000 2.264 475 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 475 I C 2.235 178.247 176.117 -0.175 0.000 1.111 475 I CA 0.990 62.154 61.300 -0.227 0.000 1.382 475 I CB -0.002 37.771 38.000 -0.378 0.000 1.060 475 I HN 0.343 nan 8.210 nan 0.000 0.418 476 K N 0.713 121.019 120.400 -0.157 0.000 2.209 476 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 476 K C 1.969 178.508 176.600 -0.101 0.000 1.048 476 K CA 1.361 57.576 56.287 -0.121 0.000 0.940 476 K CB -0.162 32.271 32.500 -0.111 0.000 0.729 476 K HN 0.340 nan 8.250 nan 0.000 0.451 477 A N 0.676 123.448 122.820 -0.080 0.000 2.218 477 A HA 0.099 4.418 4.320 -0.001 0.000 0.209 477 A C 0.772 178.310 177.584 -0.076 0.000 1.168 477 A CA 0.007 52.011 52.037 -0.056 0.000 0.804 477 A CB -0.190 18.801 19.000 -0.016 0.000 0.834 477 A HN 0.141 nan 8.150 nan 0.000 0.482 478 M N 1.731 121.253 119.600 -0.131 0.000 2.219 478 M HA 0.199 4.679 4.480 -0.001 0.000 0.353 478 M C 0.664 176.862 176.300 -0.170 0.000 1.304 478 M CA 0.168 55.372 55.300 -0.160 0.000 1.115 478 M CB 0.777 33.218 32.600 -0.265 0.000 1.664 478 M HN 0.442 nan 8.290 nan 0.000 0.459 479 T N -0.711 113.807 114.554 -0.061 0.000 2.919 479 T HA 0.681 5.031 4.350 -0.001 0.000 0.282 479 T C 0.694 175.371 174.700 -0.038 0.000 1.020 479 T CA -0.652 61.416 62.100 -0.053 0.000 0.994 479 T CB 1.681 70.526 68.868 -0.038 0.000 1.180 479 T HN 0.718 nan 8.240 nan 0.000 0.566 480 G N 0.115 108.828 108.800 -0.145 0.000 3.936 480 G HA2 0.228 4.188 3.960 -0.001 0.000 0.296 480 G HA3 0.228 4.188 3.960 -0.001 0.000 0.296 480 G C 0.513 175.404 174.900 -0.015 0.000 1.121 480 G CA -0.075 44.861 45.100 -0.274 0.000 0.899 480 G HN 0.833 nan 8.290 nan 0.000 0.542 481 D N -0.731 119.681 120.400 0.021 0.000 2.349 481 D HA 0.137 4.776 4.640 -0.001 0.000 0.224 481 D C 1.792 178.141 176.300 0.082 0.000 1.029 481 D CA 0.529 54.557 54.000 0.046 0.000 0.879 481 D CB -0.199 40.617 40.800 0.026 0.000 0.906 481 D HN 0.441 nan 8.370 nan 0.000 0.528 482 G N 0.117 108.993 108.800 0.127 0.000 2.225 482 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.254 482 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.254 482 G C 0.542 175.516 174.900 0.122 0.000 0.988 482 G CA 0.583 45.767 45.100 0.141 0.000 0.625 482 G HN 0.850 nan 8.290 nan 0.000 0.527 483 S N 0.290 116.045 115.700 0.092 0.000 2.617 483 S HA 0.522 4.992 4.470 -0.001 0.000 0.259 483 S C -0.314 174.339 174.600 0.090 0.000 1.301 483 S CA -0.108 58.140 58.200 0.079 0.000 0.984 483 S CB 1.335 64.565 63.200 0.050 0.000 0.954 483 S HN 0.174 nan 8.310 nan 0.000 0.572 484 D N 2.379 122.836 120.400 0.095 0.000 2.295 484 D HA 0.431 5.070 4.640 -0.001 0.000 0.248 484 D C -2.318 174.005 176.300 0.038 0.000 1.154 484 D CA -1.216 52.853 54.000 0.115 0.000 0.857 484 D CB 0.689 41.608 40.800 0.199 0.000 1.117 484 D HN 0.364 nan 8.370 nan 0.000 0.468 485 P HA 0.084 nan 4.420 nan 0.000 0.271 485 P C -0.025 177.382 177.300 0.180 0.000 1.216 485 P CA -0.075 62.991 63.100 -0.057 0.000 0.776 485 P CB 0.914 32.416 31.700 -0.331 0.000 0.881 486 E N 1.621 121.873 120.200 0.087 0.000 2.371 486 E HA 0.408 4.757 4.350 -0.001 0.000 0.257 486 E C -0.417 176.154 176.600 -0.049 0.000 1.134 486 E CA -0.201 56.179 56.400 -0.034 0.000 0.919 486 E CB 0.331 29.963 29.700 -0.114 0.000 1.025 486 E HN 0.403 nan 8.360 nan 0.000 0.438 487 F N -1.274 118.503 119.950 -0.289 0.000 2.613 487 F HA 0.534 5.061 4.527 -0.001 0.000 0.310 487 F C -0.734 174.861 175.800 -0.342 0.000 1.085 487 F CA -1.388 56.268 58.000 -0.572 0.000 0.945 487 F CB 1.024 39.291 39.000 -1.222 0.000 1.298 487 F HN 0.111 nan 8.300 nan 0.000 0.455 488 K N 1.028 121.364 120.400 -0.105 0.000 2.130 488 K HA 0.579 4.899 4.320 -0.001 0.000 0.268 488 K C -1.062 175.538 176.600 -0.001 0.000 0.983 488 K CA -0.441 55.785 56.287 -0.102 0.000 0.893 488 K CB 1.484 33.906 32.500 -0.131 0.000 1.066 488 K HN 0.888 nan 8.250 nan 0.000 0.450 489 T N 4.806 119.346 114.554 -0.024 0.000 2.758 489 T HA 0.328 4.677 4.350 -0.001 0.000 0.285 489 T C -0.316 174.280 174.700 -0.174 0.000 0.981 489 T CA -0.616 61.460 62.100 -0.040 0.000 0.965 489 T CB 0.346 69.213 68.868 -0.001 0.000 0.927 489 T HN 0.390 nan 8.240 nan 0.000 0.448 490 L N 6.277 127.340 121.223 -0.267 0.000 2.264 490 L HA 0.369 4.708 4.340 -0.001 0.000 0.289 490 L C -1.773 174.686 176.870 -0.685 0.000 1.044 490 L CA -2.247 52.287 54.840 -0.510 0.000 0.807 490 L CB 1.305 43.104 42.059 -0.433 0.000 1.192 490 L HN 0.367 nan 8.230 nan 0.000 0.425 491 P HA 0.072 nan 4.420 nan 0.000 0.225 491 P C 1.010 177.760 177.300 -0.917 0.000 1.813 491 P CA -0.306 62.335 63.100 -0.765 0.000 1.013 491 P CB 0.243 31.566 31.700 -0.629 0.000 1.961 492 I N 1.591 121.754 120.570 -0.678 0.000 2.118 492 I HA -0.271 3.899 4.170 -0.001 0.000 0.241 492 I C 2.398 178.430 176.117 -0.143 0.000 1.070 492 I CA 1.816 62.895 61.300 -0.369 0.000 1.327 492 I CB -2.010 35.808 38.000 -0.304 0.000 1.034 492 I HN 0.156 nan 8.210 nan 0.000 0.405 493 A N 0.128 122.863 122.820 -0.142 0.000 1.933 493 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 493 A C 2.390 179.951 177.584 -0.038 0.000 1.175 493 A CA 1.861 53.864 52.037 -0.058 0.000 0.628 493 A CB -0.731 18.234 19.000 -0.057 0.000 0.814 493 A HN 0.550 nan 8.150 nan 0.000 0.444 494 E N -1.245 118.900 120.200 -0.091 0.000 2.077 494 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 494 E C 1.708 178.370 176.600 0.103 0.000 0.989 494 E CA 1.283 57.662 56.400 -0.036 0.000 0.800 494 E CB -0.199 29.438 29.700 -0.104 0.000 0.746 494 E HN 0.773 nan 8.360 nan 0.000 0.452 495 W N 0.314 121.574 121.300 -0.065 0.000 2.374 495 W HA -0.016 4.644 4.660 -0.001 0.000 0.288 495 W C 2.289 178.753 176.519 -0.091 0.000 1.218 495 W CA 1.009 58.307 57.345 -0.078 0.000 1.245 495 W CB -0.897 28.513 29.460 -0.083 0.000 1.126 495 W HN 0.199 nan 8.180 nan 0.000 0.545 496 A N -0.262 122.643 122.820 0.142 0.000 2.119 496 A HA 0.285 4.604 4.320 -0.001 0.000 0.217 496 A C 1.798 179.386 177.584 0.008 0.000 1.153 496 A CA 1.290 53.349 52.037 0.037 0.000 0.692 496 A CB -0.975 18.040 19.000 0.025 0.000 0.799 496 A HN 0.551 nan 8.150 nan 0.000 0.458 497 G N -0.569 108.246 108.800 0.025 0.000 2.333 497 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.296 497 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.296 497 G C -0.178 174.719 174.900 -0.005 0.000 1.059 497 G CA 0.564 45.667 45.100 0.006 0.000 1.050 497 G HN 0.551 nan 8.290 nan 0.000 0.508 498 I N 0.254 120.822 120.570 -0.002 0.000 2.466 498 I HA 0.371 4.540 4.170 -0.001 0.000 0.289 498 I C 0.008 176.120 176.117 -0.008 0.000 1.026 498 I CA -0.717 60.581 61.300 -0.005 0.000 1.078 498 I CB 2.351 40.351 38.000 0.001 0.000 1.249 498 I HN 0.037 nan 8.210 nan 0.000 0.429 499 T N 5.468 120.016 114.554 -0.010 0.000 3.042 499 T HA 0.411 4.761 4.350 -0.001 0.000 0.356 499 T C -0.281 174.411 174.700 -0.014 0.000 1.233 499 T CA -0.522 61.570 62.100 -0.014 0.000 1.038 499 T CB 0.252 69.112 68.868 -0.013 0.000 1.089 499 T HN 0.468 nan 8.240 nan 0.000 0.531 500 E N 0.985 121.174 120.200 -0.018 0.000 2.446 500 E HA 0.431 4.781 4.350 -0.001 0.000 0.269 500 E C 0.328 176.908 176.600 -0.032 0.000 0.977 500 E CA -1.165 55.222 56.400 -0.021 0.000 0.854 500 E CB 1.168 30.858 29.700 -0.016 0.000 1.545 500 E HN 0.495 nan 8.360 nan 0.000 0.448 501 G N 1.982 110.759 108.800 -0.039 0.000 2.576 501 G HA2 0.026 3.986 3.960 -0.001 0.000 0.291 501 G HA3 0.026 3.986 3.960 -0.001 0.000 0.291 501 G C 0.310 175.170 174.900 -0.067 0.000 0.782 501 G CA 0.727 45.796 45.100 -0.052 0.000 1.886 501 G HN 0.538 nan 8.290 nan 0.000 0.493 502 Q N 1.435 121.201 119.800 -0.057 0.000 2.355 502 Q HA -0.181 4.159 4.340 -0.001 0.000 0.359 502 Q C -2.072 173.885 176.000 -0.072 0.000 1.244 502 Q CA 0.244 56.011 55.803 -0.060 0.000 1.142 502 Q CB -1.185 27.517 28.738 -0.061 0.000 1.280 502 Q HN 0.426 nan 8.270 nan 0.000 0.300 503 P HA -0.025 nan 4.420 nan 0.000 0.266 503 P C -0.666 176.623 177.300 -0.019 0.000 1.195 503 P CA 0.378 63.453 63.100 -0.041 0.000 0.768 503 P CB 0.669 32.371 31.700 0.003 0.000 0.838 504 R N 1.409 121.909 120.500 0.001 0.000 2.393 504 R HA 0.479 4.819 4.340 -0.001 0.000 0.310 504 R C -0.429 175.994 176.300 0.205 0.000 0.968 504 R CA -1.148 54.996 56.100 0.074 0.000 0.867 504 R CB 1.361 31.687 30.300 0.044 0.000 1.124 504 R HN 0.266 nan 8.270 nan 0.000 0.450 505 V N 3.695 123.696 119.914 0.145 0.000 2.530 505 V HA 0.299 4.418 4.120 -0.001 0.000 0.282 505 V C -0.090 176.154 176.094 0.250 0.000 1.048 505 V CA -0.261 62.136 62.300 0.162 0.000 0.997 505 V CB 1.497 33.329 31.823 0.015 0.000 0.987 505 V HN 0.496 nan 8.190 nan 0.000 0.477 506 V N 5.423 125.523 119.914 0.310 0.000 2.851 506 V HA 0.516 4.636 4.120 -0.001 0.000 0.307 506 V C -0.545 175.703 176.094 0.257 0.000 1.129 506 V CA -0.337 62.167 62.300 0.340 0.000 0.932 506 V CB 1.740 33.779 31.823 0.360 0.000 1.024 506 V HN 1.063 nan 8.190 nan 0.000 0.426 507 Q N 3.154 123.118 119.800 0.273 0.000 2.588 507 Q HA -0.131 4.208 4.340 -0.001 0.000 0.234 507 Q C -0.099 175.810 176.000 -0.153 0.000 1.382 507 Q CA 0.834 56.579 55.803 -0.096 0.000 0.700 507 Q CB -0.847 27.456 28.738 -0.726 0.000 0.808 507 Q HN 1.453 nan 8.270 nan 0.000 0.310 508 G N 3.015 111.727 108.800 -0.147 0.000 2.444 508 G HA2 0.422 4.381 3.960 -0.001 0.000 0.268 508 G HA3 0.422 4.381 3.960 -0.001 0.000 0.268 508 G C -0.641 174.000 174.900 -0.431 0.000 1.203 508 G CA 0.137 44.790 45.100 -0.745 0.000 0.835 508 G HN 0.544 nan 8.290 nan 0.000 0.543 509 E N 0.582 120.497 120.200 -0.474 0.000 2.291 509 E HA 0.500 4.850 4.350 -0.001 0.000 0.276 509 E C -1.420 175.095 176.600 -0.142 0.000 0.896 509 E CA -0.687 55.601 56.400 -0.187 0.000 0.774 509 E CB 0.932 30.514 29.700 -0.197 0.000 1.227 509 E HN 0.239 nan 8.360 nan 0.000 0.413 510 F N 2.840 122.766 119.950 -0.040 0.000 2.370 510 F HA 0.371 4.897 4.527 -0.001 0.000 0.324 510 F C 1.295 177.083 175.800 -0.020 0.000 1.116 510 F CA -0.428 57.575 58.000 0.005 0.000 1.123 510 F CB 0.652 39.654 39.000 0.004 0.000 1.238 510 F HN 0.530 nan 8.300 nan 0.000 0.536 511 N N 1.221 120.107 118.700 0.311 0.000 2.327 511 N HA 0.051 4.790 4.740 -0.001 0.000 0.257 511 N C 0.724 176.267 175.510 0.055 0.000 1.281 511 N CA -0.462 52.716 53.050 0.214 0.000 0.942 511 N CB 0.233 38.933 38.487 0.355 0.000 1.199 511 N HN 0.665 nan 8.380 nan 0.000 0.532 512 K N -0.769 119.643 120.400 0.020 0.000 2.063 512 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 512 K C 0.195 176.762 176.600 -0.056 0.000 1.048 512 K CA 1.680 57.963 56.287 -0.006 0.000 0.928 512 K CB -0.149 32.298 32.500 -0.087 0.000 0.713 512 K HN 0.470 nan 8.250 nan 0.000 0.442 513 D N -0.688 119.674 120.400 -0.062 0.000 2.347 513 D HA 0.011 4.651 4.640 -0.001 0.000 0.215 513 D C 0.864 177.052 176.300 -0.186 0.000 0.976 513 D CA 1.099 55.058 54.000 -0.067 0.000 0.884 513 D CB 0.191 40.985 40.800 -0.010 0.000 0.915 513 D HN 0.540 nan 8.370 nan 0.000 0.526 514 G N 0.954 109.503 108.800 -0.419 0.000 2.198 514 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.260 514 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.260 514 G C 1.065 175.977 174.900 0.020 0.000 1.025 514 G CA 1.125 45.811 45.100 -0.689 0.000 0.769 514 G HN 0.423 nan 8.290 nan 0.000 0.507 515 T N -3.607 111.027 114.554 0.134 0.000 3.022 515 T HA 0.474 4.824 4.350 -0.001 0.000 0.250 515 T C 0.523 175.374 174.700 0.252 0.000 1.060 515 T CA 0.891 63.109 62.100 0.196 0.000 1.013 515 T CB 0.824 69.773 68.868 0.135 0.000 0.982 515 T HN 0.537 nan 8.240 nan 0.000 0.508 516 E N 0.101 120.469 120.200 0.279 0.000 2.356 516 E HA 0.635 4.985 4.350 -0.001 0.000 0.275 516 E C -2.006 174.648 176.600 0.090 0.000 0.904 516 E CA -0.966 55.567 56.400 0.221 0.000 0.757 516 E CB 3.292 33.170 29.700 0.296 0.000 1.232 516 E HN 0.054 nan 8.360 nan 0.000 0.442 517 V N 2.612 122.432 119.914 -0.157 0.000 2.588 517 V HA 0.534 4.654 4.120 -0.001 0.000 0.304 517 V C -1.689 174.257 176.094 -0.247 0.000 1.042 517 V CA -0.480 61.460 62.300 -0.600 0.000 0.877 517 V CB 0.832 31.736 31.823 -1.533 0.000 0.996 517 V HN 0.589 nan 8.190 nan 0.000 0.425 518 W N 5.435 126.358 121.300 -0.628 0.000 2.512 518 W HA 0.774 5.434 4.660 -0.001 0.000 0.335 518 W C -0.667 175.392 176.519 -0.766 0.000 1.088 518 W CA -1.115 55.932 57.345 -0.497 0.000 1.236 518 W CB 1.134 30.360 29.460 -0.390 0.000 1.307 518 W HN 0.389 nan 8.180 nan 0.000 0.567 519 F N 0.667 120.654 119.950 0.062 0.000 2.588 519 F HA 0.440 4.967 4.527 -0.001 0.000 0.310 519 F C 0.270 176.088 175.800 0.029 0.000 1.082 519 F CA -1.099 56.914 58.000 0.022 0.000 0.929 519 F CB 1.748 40.754 39.000 0.009 0.000 1.254 519 F HN -0.038 nan 8.300 nan 0.000 0.455 520 S N 1.357 117.185 115.700 0.213 0.000 2.499 520 S HA 0.525 4.995 4.470 -0.001 0.000 0.279 520 S C -0.547 174.178 174.600 0.209 0.000 1.219 520 S CA -0.668 57.626 58.200 0.156 0.000 1.062 520 S CB 1.395 64.643 63.200 0.080 0.000 0.978 520 S HN 0.329 nan 8.310 nan 0.000 0.489 521 V N 4.449 124.470 119.914 0.178 0.000 2.259 521 V HA 0.184 4.304 4.120 -0.001 0.000 0.267 521 V C -0.699 175.541 176.094 0.243 0.000 1.051 521 V CA -0.666 61.737 62.300 0.172 0.000 0.830 521 V CB -0.183 31.698 31.823 0.096 0.000 1.080 521 V HN 0.899 nan 8.190 nan 0.000 0.467 522 W N 6.383 127.723 121.300 0.066 0.000 2.416 522 W HA 0.453 5.112 4.660 -0.001 0.000 0.318 522 W C -0.069 176.494 176.519 0.072 0.000 1.150 522 W CA -0.573 56.820 57.345 0.079 0.000 1.392 522 W CB 0.334 29.860 29.460 0.110 0.000 1.311 522 W HN 0.414 nan 8.180 nan 0.000 0.436 523 N N 2.529 121.321 118.700 0.153 0.000 2.619 523 N HA 0.585 5.324 4.740 -0.001 0.000 0.294 523 N C 0.064 175.574 175.510 -0.001 0.000 1.279 523 N CA -0.315 52.720 53.050 -0.026 0.000 0.867 523 N CB 1.577 40.080 38.487 0.025 0.000 1.329 523 N HN 0.503 nan 8.380 nan 0.000 0.557 524 G N 0.002 108.783 108.800 -0.032 0.000 2.667 524 G HA2 0.022 3.982 3.960 -0.001 0.000 0.250 524 G HA3 0.022 3.982 3.960 -0.001 0.000 0.250 524 G C 0.947 175.902 174.900 0.092 0.000 1.212 524 G CA -0.105 45.015 45.100 0.032 0.000 0.874 524 G HN 0.674 nan 8.290 nan 0.000 0.561 525 K N -0.753 119.714 120.400 0.112 0.000 2.103 525 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 525 K C 0.617 177.257 176.600 0.067 0.000 1.048 525 K CA 1.755 58.103 56.287 0.102 0.000 0.930 525 K CB 0.029 32.588 32.500 0.099 0.000 0.716 525 K HN 0.447 nan 8.250 nan 0.000 0.444 526 D N 0.760 121.191 120.400 0.051 0.000 2.491 526 D HA 0.080 4.720 4.640 -0.001 0.000 0.228 526 D C -0.196 176.121 176.300 0.027 0.000 1.183 526 D CA 0.230 54.250 54.000 0.035 0.000 0.827 526 D CB 0.639 41.456 40.800 0.027 0.000 0.989 526 D HN 0.341 nan 8.370 nan 0.000 0.494 527 Q N 0.089 119.908 119.800 0.033 0.000 2.552 527 Q HA 0.361 4.700 4.340 -0.001 0.000 0.289 527 Q C -0.504 175.515 176.000 0.033 0.000 1.097 527 Q CA -0.830 54.987 55.803 0.023 0.000 0.812 527 Q CB 2.317 31.061 28.738 0.010 0.000 1.460 527 Q HN -0.036 nan 8.270 nan 0.000 0.452 528 E N 0.411 120.626 120.200 0.025 0.000 2.227 528 E HA 0.373 4.722 4.350 -0.001 0.000 0.282 528 E C -1.081 175.544 176.600 0.041 0.000 1.015 528 E CA -0.036 56.381 56.400 0.028 0.000 0.823 528 E CB 1.050 30.758 29.700 0.013 0.000 1.081 528 E HN 0.434 nan 8.360 nan 0.000 0.396 529 S N 1.270 117.004 115.700 0.057 0.000 2.751 529 S HA 0.947 5.416 4.470 -0.001 0.000 0.310 529 S C -1.163 173.466 174.600 0.049 0.000 1.128 529 S CA -0.432 57.816 58.200 0.081 0.000 0.931 529 S CB 1.835 65.117 63.200 0.137 0.000 1.177 529 S HN 0.717 nan 8.310 nan 0.000 0.530 530 A N 0.438 123.290 122.820 0.054 0.000 2.586 530 A HA 0.719 5.039 4.320 -0.001 0.000 0.290 530 A C -2.214 175.377 177.584 0.011 0.000 1.086 530 A CA -0.675 51.367 52.037 0.007 0.000 0.665 530 A CB 0.686 19.672 19.000 -0.023 0.000 1.279 530 A HN 0.609 nan 8.150 nan 0.000 0.423 531 L N 0.781 121.972 121.223 -0.054 0.000 2.341 531 L HA 0.668 5.007 4.340 -0.001 0.000 0.278 531 L C -0.947 175.817 176.870 -0.178 0.000 1.005 531 L CA -1.076 53.717 54.840 -0.078 0.000 0.818 531 L CB 1.846 43.833 42.059 -0.120 0.000 1.259 531 L HN 0.446 nan 8.230 nan 0.000 0.418 532 V N 3.817 123.671 119.914 -0.099 0.000 2.417 532 V HA 0.370 4.489 4.120 -0.001 0.000 0.291 532 V C -0.049 175.932 176.094 -0.189 0.000 1.024 532 V CA -0.616 61.621 62.300 -0.104 0.000 0.861 532 V CB 2.254 34.140 31.823 0.105 0.000 0.985 532 V HN 0.418 nan 8.190 nan 0.000 0.436 533 V N 6.108 125.781 119.914 -0.401 0.000 2.370 533 V HA 0.451 4.570 4.120 -0.001 0.000 0.279 533 V C -0.053 175.930 176.094 -0.184 0.000 1.029 533 V CA -0.503 61.505 62.300 -0.487 0.000 0.870 533 V CB 1.695 32.985 31.823 -0.888 0.000 0.984 533 V HN 0.597 nan 8.190 nan 0.000 0.451 534 V N 3.584 123.488 119.914 -0.017 0.000 2.483 534 V HA 0.346 4.466 4.120 -0.001 0.000 0.295 534 V C 0.019 176.159 176.094 0.077 0.000 1.035 534 V CA -0.677 61.678 62.300 0.092 0.000 0.896 534 V CB 1.946 33.946 31.823 0.295 0.000 0.986 534 V HN 0.880 nan 8.190 nan 0.000 0.447 535 D N 2.918 123.358 120.400 0.066 0.000 2.338 535 D HA 0.016 4.656 4.640 -0.001 0.000 0.255 535 D C 0.818 177.232 176.300 0.189 0.000 1.237 535 D CA 0.132 54.194 54.000 0.104 0.000 0.883 535 D CB 1.428 42.259 40.800 0.053 0.000 1.087 535 D HN 0.753 nan 8.370 nan 0.000 0.485 536 D N 3.176 123.733 120.400 0.261 0.000 2.178 536 D HA -0.159 4.480 4.640 -0.001 0.000 0.201 536 D C 1.420 177.977 176.300 0.428 0.000 0.980 536 D CA 1.123 55.377 54.000 0.424 0.000 0.842 536 D CB 0.452 41.571 40.800 0.531 0.000 0.948 536 D HN 0.178 nan 8.370 nan 0.000 0.472 537 K N -0.556 120.024 120.400 0.301 0.000 2.103 537 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 537 K C 2.202 178.945 176.600 0.237 0.000 1.052 537 K CA 1.607 58.059 56.287 0.276 0.000 0.945 537 K CB -0.668 31.939 32.500 0.178 0.000 0.722 537 K HN 0.413 nan 8.250 nan 0.000 0.443 538 T N -1.861 112.788 114.554 0.158 0.000 3.022 538 T HA 0.210 4.559 4.350 -0.001 0.000 0.250 538 T C 0.957 175.695 174.700 0.064 0.000 1.060 538 T CA -0.217 61.941 62.100 0.098 0.000 1.013 538 T CB -0.077 68.824 68.868 0.056 0.000 0.982 538 T HN 0.173 nan 8.240 nan 0.000 0.508 539 L N 0.592 121.862 121.223 0.079 0.000 3.865 539 L HA -0.174 4.165 4.340 -0.001 0.000 0.408 539 L C -0.321 176.652 176.870 0.172 0.000 1.209 539 L CA 0.472 55.363 54.840 0.085 0.000 0.940 539 L CB -1.968 40.031 42.059 -0.099 0.000 1.971 539 L HN 0.529 nan 8.230 nan 0.000 0.899 540 E N -0.062 120.177 120.200 0.066 0.000 2.263 540 E HA 0.556 4.905 4.350 -0.001 0.000 0.264 540 E C -0.345 176.025 176.600 -0.384 0.000 0.923 540 E CA -1.288 55.038 56.400 -0.124 0.000 0.802 540 E CB 2.329 31.952 29.700 -0.128 0.000 1.228 540 E HN 0.099 nan 8.360 nan 0.000 0.417 541 L N 2.279 122.895 121.223 -1.012 0.000 2.499 541 L HA 0.006 4.346 4.340 -0.001 0.000 0.273 541 L C 0.726 177.320 176.870 -0.461 0.000 1.195 541 L CA 0.746 55.015 54.840 -0.952 0.000 0.882 541 L CB 0.498 41.711 42.059 -1.411 0.000 1.133 541 L HN 0.489 nan 8.230 nan 0.000 0.483 542 K N 3.283 123.496 120.400 -0.311 0.000 2.225 542 K HA 0.165 4.484 4.320 -0.001 0.000 0.204 542 K C -0.447 176.022 176.600 -0.218 0.000 1.047 542 K CA 0.810 56.970 56.287 -0.212 0.000 0.970 542 K CB 0.031 32.444 32.500 -0.144 0.000 0.939 542 K HN 0.840 nan 8.250 nan 0.000 0.472 543 H N -1.364 117.419 119.070 -0.478 0.000 3.079 543 H HA 0.516 5.072 4.556 -0.001 0.000 0.356 543 H C -1.955 173.062 175.328 -0.518 0.000 1.221 543 H CA -0.818 54.900 56.048 -0.550 0.000 1.185 543 H CB 1.630 30.822 29.762 -0.950 0.000 1.882 543 H HN -0.134 nan 8.280 nan 0.000 0.543 544 V N 5.746 125.102 119.914 -0.930 0.000 2.448 544 V HA 0.350 4.469 4.120 -0.001 0.000 0.295 544 V C 0.046 175.720 176.094 -0.701 0.000 1.025 544 V CA -0.610 61.323 62.300 -0.613 0.000 0.859 544 V CB 1.377 32.979 31.823 -0.370 0.000 0.988 544 V HN 0.604 nan 8.190 nan 0.000 0.431 545 I N 5.202 125.528 120.570 -0.407 0.000 2.312 545 I HA 0.465 4.635 4.170 -0.001 0.000 0.290 545 I C 0.036 176.070 176.117 -0.139 0.000 1.008 545 I CA -0.259 60.907 61.300 -0.225 0.000 1.226 545 I CB 0.889 38.783 38.000 -0.175 0.000 1.371 545 I HN 0.511 nan 8.210 nan 0.000 0.468 546 K N 5.106 125.443 120.400 -0.105 0.000 2.422 546 K HA 0.542 4.862 4.320 -0.001 0.000 0.251 546 K C -1.391 175.193 176.600 -0.027 0.000 0.933 546 K CA -0.829 55.423 56.287 -0.059 0.000 0.798 546 K CB 2.583 35.042 32.500 -0.070 0.000 1.238 546 K HN 0.486 nan 8.250 nan 0.000 0.428 547 D N 1.171 121.566 120.400 -0.007 0.000 2.745 547 D HA -0.038 4.601 4.640 -0.001 0.000 0.221 547 D C 0.014 176.322 176.300 0.013 0.000 1.237 547 D CA -0.211 53.792 54.000 0.005 0.000 0.781 547 D CB 1.971 42.780 40.800 0.014 0.000 1.575 547 D HN 0.599 nan 8.370 nan 0.000 0.482 548 E N 1.980 122.188 120.200 0.013 0.000 2.204 548 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 548 E C 1.156 177.771 176.600 0.024 0.000 0.990 548 E CA 0.979 57.389 56.400 0.017 0.000 0.821 548 E CB 0.268 29.977 29.700 0.015 0.000 0.750 548 E HN 0.406 nan 8.360 nan 0.000 0.477 549 R N -0.204 120.312 120.500 0.026 0.000 2.193 549 R HA 0.023 4.362 4.340 -0.001 0.000 0.213 549 R C 1.112 177.435 176.300 0.039 0.000 1.055 549 R CA -0.017 56.102 56.100 0.032 0.000 0.995 549 R CB -0.100 30.219 30.300 0.032 0.000 0.893 549 R HN 0.004 nan 8.270 nan 0.000 0.459 550 L N 2.199 123.445 121.223 0.039 0.000 2.382 550 L HA 0.092 4.432 4.340 -0.001 0.000 0.259 550 L C -0.835 176.072 176.870 0.061 0.000 1.291 550 L CA 0.179 55.048 54.840 0.048 0.000 1.176 550 L CB 0.339 42.422 42.059 0.040 0.000 1.373 550 L HN -0.207 nan 8.230 nan 0.000 0.426 551 V N 2.674 122.628 119.914 0.066 0.000 2.427 551 V HA 0.282 4.401 4.120 -0.001 0.000 0.286 551 V C 0.829 176.992 176.094 0.115 0.000 1.034 551 V CA -0.035 62.316 62.300 0.086 0.000 0.893 551 V CB 1.247 33.112 31.823 0.071 0.000 0.982 551 V HN 0.806 nan 8.190 nan 0.000 0.452 552 T N 3.458 118.123 114.554 0.185 0.000 3.639 552 T HA -0.116 4.234 4.350 -0.001 0.000 0.386 552 T C -1.655 173.129 174.700 0.140 0.000 0.764 552 T CA 0.101 62.380 62.100 0.299 0.000 1.954 552 T CB -1.812 67.250 68.868 0.323 0.000 1.755 552 T HN 0.578 nan 8.240 nan 0.000 0.715 553 P HA 0.267 nan 4.420 nan 0.000 0.276 553 P C 0.937 178.158 177.300 -0.131 0.000 1.235 553 P CA 0.215 63.321 63.100 0.009 0.000 0.772 553 P CB 1.637 33.371 31.700 0.057 0.000 0.871 554 T N 0.611 115.023 114.554 -0.237 0.000 2.977 554 T HA 0.352 4.702 4.350 -0.001 0.000 0.152 554 T C 0.980 175.506 174.700 -0.291 0.000 0.867 554 T CA 0.146 62.004 62.100 -0.403 0.000 0.917 554 T CB -0.765 67.705 68.868 -0.663 0.000 2.051 554 T HN 0.336 nan 8.240 nan 0.000 0.350 555 G N 2.118 110.750 108.800 -0.281 0.000 2.398 555 G HA2 0.500 4.460 3.960 -0.001 0.000 0.246 555 G HA3 0.500 4.460 3.960 -0.001 0.000 0.246 555 G C -0.961 173.679 174.900 -0.434 0.000 1.289 555 G CA -0.398 44.485 45.100 -0.363 0.000 0.869 555 G HN 0.662 nan 8.290 nan 0.000 0.543 556 K N 0.800 120.711 120.400 -0.816 0.000 2.378 556 K HA 0.504 4.823 4.320 -0.001 0.000 0.252 556 K C -1.588 174.385 176.600 -1.045 0.000 0.931 556 K CA -0.494 55.463 56.287 -0.551 0.000 0.794 556 K CB 2.314 34.692 32.500 -0.204 0.000 1.181 556 K HN 0.365 nan 8.250 nan 0.000 0.425 557 F N 1.494 121.412 119.950 -0.053 0.000 2.612 557 F HA 0.239 4.765 4.527 -0.001 0.000 0.332 557 F C 0.193 175.808 175.800 -0.308 0.000 1.167 557 F CA -0.973 56.944 58.000 -0.138 0.000 0.970 557 F CB 1.400 40.359 39.000 -0.068 0.000 1.234 557 F HN 0.448 nan 8.300 nan 0.000 0.453 558 N N 2.381 120.806 118.700 -0.457 0.000 2.497 558 N HA 0.101 4.840 4.740 -0.001 0.000 0.268 558 N C 0.951 176.323 175.510 -0.229 0.000 1.171 558 N CA -0.021 52.564 53.050 -0.775 0.000 0.948 558 N CB 1.584 39.490 38.487 -0.968 0.000 1.069 558 N HN 0.463 nan 8.380 nan 0.000 0.460 559 V N 4.453 124.282 119.914 -0.142 0.000 2.252 559 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 559 V C 1.808 177.935 176.094 0.056 0.000 1.056 559 V CA 1.776 64.085 62.300 0.014 0.000 1.022 559 V CB -1.070 30.795 31.823 0.069 0.000 0.641 559 V HN 0.751 nan 8.190 nan 0.000 0.445 560 Y N 1.618 121.905 120.300 -0.023 0.000 2.114 560 Y HA -0.225 4.325 4.550 -0.001 0.000 0.284 560 Y C 2.568 178.503 175.900 0.057 0.000 1.143 560 Y CA 2.121 60.238 58.100 0.029 0.000 1.135 560 Y CB -0.294 38.187 38.460 0.035 0.000 0.980 560 Y HN 0.301 nan 8.280 nan 0.000 0.499 561 N N -0.824 117.977 118.700 0.168 0.000 2.289 561 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 561 N C 1.652 177.230 175.510 0.113 0.000 1.016 561 N CA 1.767 54.911 53.050 0.157 0.000 0.872 561 N CB -0.539 38.087 38.487 0.232 0.000 0.973 561 N HN 0.401 nan 8.380 nan 0.000 0.433 562 T N 1.869 116.476 114.554 0.087 0.000 2.809 562 T HA -0.026 4.323 4.350 -0.001 0.000 0.260 562 T C 2.060 176.791 174.700 0.051 0.000 1.039 562 T CA 1.026 63.193 62.100 0.113 0.000 1.141 562 T CB -0.119 68.813 68.868 0.107 0.000 0.869 562 T HN 0.386 nan 8.240 nan 0.000 0.437 563 M N 2.060 121.652 119.600 -0.014 0.000 2.213 563 M HA -0.030 4.450 4.480 -0.001 0.000 0.263 563 M C 2.003 178.269 176.300 -0.056 0.000 1.062 563 M CA 1.892 57.172 55.300 -0.034 0.000 1.105 563 M CB -1.033 31.538 32.600 -0.048 0.000 1.385 563 M HN 0.218 nan 8.290 nan 0.000 0.417 564 T N -3.895 110.572 114.554 -0.145 0.000 3.086 564 T HA 0.155 4.505 4.350 -0.001 0.000 0.250 564 T C -0.035 174.675 174.700 0.018 0.000 1.074 564 T CA -0.004 62.035 62.100 -0.101 0.000 0.988 564 T CB -0.323 68.339 68.868 -0.342 0.000 0.988 564 T HN 0.475 nan 8.240 nan 0.000 0.530 565 D N 1.291 121.718 120.400 0.044 0.000 2.689 565 D HA -0.110 4.530 4.640 -0.001 0.000 0.237 565 D C -0.714 175.484 176.300 -0.171 0.000 1.148 565 D CA 0.907 54.931 54.000 0.040 0.000 0.656 565 D CB -1.882 38.825 40.800 -0.156 0.000 1.050 565 D HN 0.432 nan 8.370 nan 0.000 0.426 566 T N 1.240 115.778 114.554 -0.027 0.000 2.811 566 T HA 0.497 4.847 4.350 -0.001 0.000 0.309 566 T C -0.032 174.689 174.700 0.034 0.000 1.005 566 T CA -0.429 61.619 62.100 -0.087 0.000 0.955 566 T CB 0.301 69.161 68.868 -0.013 0.000 0.970 566 T HN 0.263 nan 8.240 nan 0.000 0.496 567 Y N 0.000 120.372 120.300 0.120 0.000 2.660 567 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 567 Y CA 0.000 58.190 58.100 0.150 0.000 1.940 567 Y CB 0.000 38.587 38.460 0.212 0.000 1.050 567 Y HN 0.000 nan 8.280 nan 0.000 0.758