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_A 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 0.000 176.513 176.300 0.355 0.000 2.045 9 D CA 0.000 54.165 54.000 0.275 0.000 0.868 9 D CB 0.000 40.893 40.800 0.156 0.000 0.688 10 P HA -0.117 nan 4.420 nan 0.000 0.218 10 P C 1.282 178.612 177.300 0.049 0.000 1.146 10 P CA 1.752 64.946 63.100 0.156 0.000 0.813 10 P CB -0.113 31.606 31.700 0.033 0.000 0.778 11 A N 0.313 123.166 122.820 0.054 0.000 2.225 11 A HA 0.072 4.395 4.320 0.004 0.000 0.215 11 A C 2.361 179.765 177.584 -0.299 0.000 1.164 11 A CA 1.324 53.274 52.037 -0.144 0.000 0.710 11 A CB -1.153 17.835 19.000 -0.021 0.000 0.780 11 A HN 0.253 nan 8.150 nan 0.000 0.473 12 A N -0.142 122.601 122.820 -0.128 0.000 2.070 12 A HA 0.198 4.521 4.320 0.004 0.000 0.220 12 A C 2.321 179.756 177.584 -0.248 0.000 1.159 12 A CA 1.520 53.511 52.037 -0.076 0.000 0.656 12 A CB -0.714 18.368 19.000 0.137 0.000 0.800 12 A HN 1.037 nan 8.150 nan 0.000 0.453 13 A N -0.058 122.366 122.820 -0.660 0.000 2.076 13 A HA -0.071 4.252 4.320 0.004 0.000 0.220 13 A C 1.976 179.205 177.584 -0.592 0.000 1.160 13 A CA 1.344 52.797 52.037 -0.972 0.000 0.653 13 A CB -0.571 17.485 19.000 -1.574 0.000 0.801 13 A HN 0.514 nan 8.150 nan 0.000 0.455 14 L N -1.177 119.662 121.223 -0.640 0.000 2.265 14 L HA -0.152 4.191 4.340 0.004 0.000 0.215 14 L C 2.485 179.227 176.870 -0.213 0.000 1.117 14 L CA 1.716 56.298 54.840 -0.430 0.000 0.782 14 L CB -0.244 41.573 42.059 -0.403 0.000 0.914 14 L HN 0.632 nan 8.230 nan 0.000 0.441 15 E N -0.805 119.297 120.200 -0.164 0.000 2.413 15 E HA -0.090 4.263 4.350 0.004 0.000 0.203 15 E C 1.021 177.606 176.600 -0.026 0.000 0.957 15 E CA 0.161 56.515 56.400 -0.077 0.000 0.950 15 E CB 0.531 30.198 29.700 -0.055 0.000 0.957 15 E HN 0.391 nan 8.360 nan 0.000 0.497 16 D N -0.666 119.731 120.400 -0.005 0.000 2.379 16 D HA 0.027 4.669 4.640 0.004 0.000 0.218 16 D C 0.903 177.342 176.300 0.232 0.000 1.006 16 D CA 0.547 54.610 54.000 0.105 0.000 0.893 16 D CB 0.216 41.118 40.800 0.171 0.000 1.019 16 D HN 0.301 nan 8.370 nan 0.000 0.503 17 H N -0.114 118.929 119.070 -0.044 0.000 2.542 17 H HA 0.140 4.698 4.556 0.004 0.000 0.283 17 H C 0.192 175.486 175.328 -0.057 0.000 1.059 17 H CA -0.147 55.884 56.048 -0.028 0.000 1.162 17 H CB 0.896 30.631 29.762 -0.045 0.000 1.539 17 H HN -0.238 nan 8.280 nan 0.000 0.543 18 K N 1.325 121.735 120.400 0.017 0.000 2.106 18 K HA 0.220 4.543 4.320 0.004 0.000 0.246 18 K C 0.100 176.679 176.600 -0.035 0.000 0.987 18 K CA -0.402 55.869 56.287 -0.027 0.000 0.904 18 K CB 1.325 33.795 32.500 -0.049 0.000 1.071 18 K HN -0.044 nan 8.250 nan 0.000 0.453 19 T N 2.914 117.440 114.554 -0.045 0.000 2.814 19 T HA 0.244 4.597 4.350 0.004 0.000 0.297 19 T C 0.473 175.147 174.700 -0.043 0.000 0.956 19 T CA -0.190 61.880 62.100 -0.052 0.000 1.123 19 T CB 0.439 69.271 68.868 -0.060 0.000 0.902 19 T HN 0.234 nan 8.240 nan 0.000 0.528 20 R N 1.056 121.531 120.500 -0.041 0.000 2.856 20 R HA 0.425 4.767 4.340 0.004 0.000 0.258 20 R C 1.705 177.985 176.300 -0.033 0.000 1.066 20 R CA -0.722 55.357 56.100 -0.034 0.000 1.045 20 R CB 0.663 30.944 30.300 -0.030 0.000 1.178 20 R HN 0.718 nan 8.270 nan 0.000 0.499 21 T N -2.798 111.739 114.554 -0.028 0.000 3.035 21 T HA -0.099 4.254 4.350 0.004 0.000 0.268 21 T C 0.810 175.493 174.700 -0.027 0.000 1.109 21 T CA 1.150 63.234 62.100 -0.027 0.000 1.119 21 T CB -0.170 68.684 68.868 -0.022 0.000 0.900 21 T HN 0.691 nan 8.240 nan 0.000 0.503 22 D N 1.188 121.572 120.400 -0.025 0.000 2.440 22 D HA 0.033 4.676 4.640 0.004 0.000 0.216 22 D C 0.772 177.058 176.300 -0.024 0.000 1.150 22 D CA -0.367 53.619 54.000 -0.024 0.000 0.832 22 D CB -0.570 40.221 40.800 -0.016 0.000 0.992 22 D HN 0.549 nan 8.370 nan 0.000 0.502 23 N N 0.347 119.030 118.700 -0.029 0.000 2.291 23 N HA 0.087 4.830 4.740 0.004 0.000 0.244 23 N C 0.720 176.205 175.510 -0.042 0.000 1.216 23 N CA -0.397 52.628 53.050 -0.042 0.000 0.879 23 N CB -0.011 38.444 38.487 -0.054 0.000 1.167 23 N HN 0.028 nan 8.380 nan 0.000 0.515 24 R N -1.058 119.433 120.500 -0.014 0.000 2.312 24 R HA 0.126 4.469 4.340 0.004 0.000 0.205 24 R C -0.186 176.131 176.300 0.028 0.000 0.904 24 R CA 0.110 56.196 56.100 -0.023 0.000 1.052 24 R CB 0.086 30.373 30.300 -0.022 0.000 1.014 24 R HN 0.139 nan 8.270 nan 0.000 0.503 25 Y N 2.057 122.315 120.300 -0.070 0.000 2.811 25 Y HA 0.193 4.746 4.550 0.004 0.000 0.330 25 Y C -0.292 175.590 175.900 -0.031 0.000 1.081 25 Y CA -0.438 57.641 58.100 -0.036 0.000 1.408 25 Y CB 0.038 38.438 38.460 -0.101 0.000 1.235 25 Y HN -0.168 nan 8.280 nan 0.000 0.529 26 E N 0.668 120.821 120.200 -0.079 0.000 2.222 26 E HA 0.348 4.700 4.350 0.004 0.000 0.272 26 E C -2.407 174.144 176.600 -0.081 0.000 0.982 26 E CA -2.556 53.790 56.400 -0.089 0.000 0.842 26 E CB 0.532 30.174 29.700 -0.096 0.000 1.144 26 E HN 0.157 nan 8.360 nan 0.000 0.397 27 P HA -0.012 nan 4.420 nan 0.000 0.264 27 P C -0.577 176.756 177.300 0.056 0.000 1.183 27 P CA 0.264 63.391 63.100 0.045 0.000 0.763 27 P CB 0.481 32.130 31.700 -0.085 0.000 0.807 28 S N 3.081 118.884 115.700 0.173 0.000 2.594 28 S HA 0.335 4.808 4.470 0.004 0.000 0.322 28 S C -0.050 174.672 174.600 0.203 0.000 1.085 28 S CA -0.739 57.568 58.200 0.179 0.000 1.116 28 S CB -0.364 63.022 63.200 0.310 0.000 0.979 28 S HN 0.269 nan 8.310 nan 0.000 0.465 29 L N 5.054 126.358 121.223 0.136 0.000 2.583 29 L HA 0.245 4.587 4.340 0.004 0.000 0.239 29 L C 0.871 177.853 176.870 0.187 0.000 1.347 29 L CA -0.448 54.478 54.840 0.143 0.000 1.246 29 L CB -0.428 41.650 42.059 0.033 0.000 1.496 29 L HN 0.662 nan 8.230 nan 0.000 0.413 30 D N -1.022 119.490 120.400 0.187 0.000 2.312 30 D HA -0.187 4.456 4.640 0.004 0.000 0.211 30 D C 1.469 177.855 176.300 0.144 0.000 0.964 30 D CA 0.674 54.780 54.000 0.176 0.000 0.877 30 D CB 0.099 41.019 40.800 0.201 0.000 0.924 30 D HN 0.355 nan 8.370 nan 0.000 0.515 31 N N -0.219 118.557 118.700 0.126 0.000 2.220 31 N HA -0.069 4.674 4.740 0.004 0.000 0.182 31 N C 1.573 177.164 175.510 0.134 0.000 1.023 31 N CA 0.391 53.502 53.050 0.102 0.000 0.856 31 N CB -0.260 38.264 38.487 0.061 0.000 0.997 31 N HN 0.085 nan 8.380 nan 0.000 0.429 32 L N 0.719 122.047 121.223 0.174 0.000 2.131 32 L HA 0.120 4.462 4.340 0.004 0.000 0.210 32 L C 1.996 179.056 176.870 0.316 0.000 1.092 32 L CA 1.654 56.638 54.840 0.240 0.000 0.759 32 L CB -0.977 41.218 42.059 0.226 0.000 0.903 32 L HN 0.264 nan 8.230 nan 0.000 0.435 33 A N -1.388 121.620 122.820 0.314 0.000 2.070 33 A HA -0.229 4.093 4.320 0.004 0.000 0.220 33 A C 2.118 179.733 177.584 0.051 0.000 1.159 33 A CA 1.537 53.680 52.037 0.176 0.000 0.656 33 A CB -0.494 18.611 19.000 0.176 0.000 0.800 33 A HN 0.675 nan 8.150 nan 0.000 0.453 34 Q N -0.269 119.582 119.800 0.086 0.000 2.369 34 Q HA -0.039 4.304 4.340 0.004 0.000 0.206 34 Q C 0.214 176.244 176.000 0.050 0.000 0.963 34 Q CA 0.277 56.116 55.803 0.060 0.000 0.894 34 Q CB 0.017 28.799 28.738 0.074 0.000 0.965 34 Q HN 0.738 nan 8.270 nan 0.000 0.475 35 Q N 2.299 122.136 119.800 0.060 0.000 2.313 35 Q HA 0.027 4.369 4.340 0.004 0.000 0.266 35 Q C -0.761 175.249 176.000 0.016 0.000 0.989 35 Q CA -0.330 55.508 55.803 0.059 0.000 0.890 35 Q CB 0.593 29.386 28.738 0.093 0.000 1.200 35 Q HN 0.164 nan 8.270 nan 0.000 0.396 36 D N 0.553 120.972 120.400 0.030 0.000 2.304 36 D HA 0.334 4.977 4.640 0.004 0.000 0.247 36 D C -0.249 176.072 176.300 0.036 0.000 1.089 36 D CA -0.594 53.419 54.000 0.023 0.000 0.910 36 D CB 0.916 41.736 40.800 0.033 0.000 1.199 36 D HN 0.229 nan 8.370 nan 0.000 0.426 37 V N -2.862 117.083 119.914 0.051 0.000 3.001 37 V HA 0.899 5.021 4.120 0.004 0.000 0.314 37 V C -0.198 175.956 176.094 0.099 0.000 1.099 37 V CA -1.452 60.901 62.300 0.088 0.000 0.989 37 V CB 1.320 33.222 31.823 0.132 0.000 1.040 37 V HN 0.882 nan 8.190 nan 0.000 0.434 38 A N 1.952 124.802 122.820 0.051 0.000 2.331 38 A HA 0.854 5.176 4.320 0.004 0.000 0.283 38 A C 0.550 178.051 177.584 -0.139 0.000 1.142 38 A CA -0.021 52.007 52.037 -0.014 0.000 0.812 38 A CB 0.520 19.503 19.000 -0.029 0.000 1.074 38 A HN 2.202 nan 8.150 nan 0.000 0.497 39 A N 4.314 127.022 122.820 -0.187 0.000 2.454 39 A HA 0.584 4.907 4.320 0.004 0.000 0.260 39 A C -1.687 175.635 177.584 -0.437 0.000 1.106 39 A CA -1.042 50.709 52.037 -0.475 0.000 0.780 39 A CB -0.468 18.414 19.000 -0.196 0.000 1.044 39 A HN 0.731 nan 8.150 nan 0.000 0.498 40 P HA 0.381 nan 4.420 nan 0.000 0.276 40 P C 0.382 177.548 177.300 -0.224 0.000 1.252 40 P CA -0.100 62.796 63.100 -0.340 0.000 0.802 40 P CB 0.914 32.406 31.700 -0.347 0.000 1.035 41 G N -0.436 108.279 108.800 -0.141 0.000 2.599 41 G HA2 0.512 4.474 3.960 0.004 0.000 0.264 41 G HA3 0.512 4.474 3.960 0.004 0.000 0.264 41 G C -0.925 173.923 174.900 -0.086 0.000 1.200 41 G CA -0.446 44.597 45.100 -0.095 0.000 0.896 41 G HN 0.680 nan 8.290 nan 0.000 0.536 42 A N 1.381 124.166 122.820 -0.059 0.000 2.343 42 A HA 0.804 5.127 4.320 0.004 0.000 0.316 42 A C -1.816 175.748 177.584 -0.035 0.000 1.104 42 A CA -1.207 50.803 52.037 -0.045 0.000 0.768 42 A CB 1.359 20.339 19.000 -0.032 0.000 1.213 42 A HN 0.634 nan 8.150 nan 0.000 0.456 43 P HA 0.172 nan 4.420 nan 0.000 0.275 43 P C -0.301 176.988 177.300 -0.019 0.000 1.266 43 P CA -0.466 62.619 63.100 -0.024 0.000 0.793 43 P CB 0.508 32.195 31.700 -0.023 0.000 1.074 44 E N -0.254 119.935 120.200 -0.017 0.000 2.502 44 E HA 0.088 4.441 4.350 0.004 0.000 0.261 44 E C 1.216 177.809 176.600 -0.012 0.000 0.974 44 E CA 1.587 57.978 56.400 -0.015 0.000 0.936 44 E CB -0.164 29.529 29.700 -0.013 0.000 0.926 44 E HN 0.791 nan 8.360 nan 0.000 0.459 45 G N 2.485 111.277 108.800 -0.013 0.000 2.176 45 G HA2 -0.245 3.718 3.960 0.004 0.000 0.253 45 G HA3 -0.245 3.718 3.960 0.004 0.000 0.253 45 G C -0.029 174.867 174.900 -0.008 0.000 0.979 45 G CA 0.268 45.363 45.100 -0.009 0.000 0.641 45 G HN 0.463 nan 8.290 nan 0.000 0.530 46 V N 1.340 121.248 119.914 -0.011 0.000 2.680 46 V HA 0.766 4.889 4.120 0.004 0.000 0.309 46 V C 0.466 176.550 176.094 -0.017 0.000 1.052 46 V CA -0.116 62.181 62.300 -0.006 0.000 0.908 46 V CB 1.970 33.792 31.823 -0.002 0.000 1.001 46 V HN 0.734 nan 8.190 nan 0.000 0.431 47 T N 1.253 115.796 114.554 -0.019 0.000 2.795 47 T HA 0.797 5.150 4.350 0.004 0.000 0.282 47 T C 0.027 174.726 174.700 -0.001 0.000 0.980 47 T CA -0.343 61.742 62.100 -0.025 0.000 1.012 47 T CB 1.584 70.419 68.868 -0.054 0.000 0.936 47 T HN 1.060 nan 8.240 nan 0.000 0.457 48 A N 3.715 126.531 122.820 -0.006 0.000 2.351 48 A HA 0.653 4.976 4.320 0.004 0.000 0.257 48 A C 0.091 177.696 177.584 0.034 0.000 1.087 48 A CA -0.791 51.246 52.037 0.001 0.000 0.798 48 A CB 0.089 19.075 19.000 -0.024 0.000 1.033 48 A HN 0.929 nan 8.150 nan 0.000 0.488 49 L N 1.646 122.915 121.223 0.075 0.000 2.334 49 L HA 0.387 4.730 4.340 0.004 0.000 0.275 49 L C 1.097 178.023 176.870 0.094 0.000 1.036 49 L CA -0.581 54.333 54.840 0.123 0.000 0.807 49 L CB 1.877 44.087 42.059 0.252 0.000 1.231 49 L HN 0.975 nan 8.230 nan 0.000 0.438 50 S N -0.383 115.366 115.700 0.083 0.000 2.606 50 S HA -0.035 4.437 4.470 0.004 0.000 0.257 50 S C 0.695 175.351 174.600 0.093 0.000 1.327 50 S CA -0.218 58.019 58.200 0.061 0.000 0.984 50 S CB 0.990 64.218 63.200 0.047 0.000 0.941 50 S HN 0.758 nan 8.310 nan 0.000 0.576 51 D N 1.075 121.513 120.400 0.064 0.000 2.104 51 D HA -0.129 4.513 4.640 0.004 0.000 0.194 51 D C 2.049 178.410 176.300 0.103 0.000 0.994 51 D CA 2.060 56.107 54.000 0.079 0.000 0.830 51 D CB -0.670 40.156 40.800 0.043 0.000 0.959 51 D HN 0.677 nan 8.370 nan 0.000 0.452 52 A N -0.064 122.798 122.820 0.071 0.000 1.873 52 A HA -0.205 4.118 4.320 0.004 0.000 0.215 52 A C 2.231 179.853 177.584 0.062 0.000 1.186 52 A CA 1.730 53.800 52.037 0.056 0.000 0.616 52 A CB -0.739 18.284 19.000 0.038 0.000 0.823 52 A HN 0.365 nan 8.150 nan 0.000 0.442 53 Q N -2.044 117.804 119.800 0.080 0.000 2.050 53 Q HA -0.216 4.126 4.340 0.004 0.000 0.202 53 Q C 2.047 178.109 176.000 0.102 0.000 0.980 53 Q CA 1.909 57.761 55.803 0.082 0.000 0.840 53 Q CB -0.357 28.440 28.738 0.098 0.000 0.898 53 Q HN 0.806 nan 8.270 nan 0.000 0.424 54 Y N 1.631 121.962 120.300 0.051 0.000 2.181 54 Y HA -0.201 4.351 4.550 0.004 0.000 0.288 54 Y C 1.948 177.876 175.900 0.046 0.000 1.146 54 Y CA 1.381 59.536 58.100 0.092 0.000 1.164 54 Y CB -0.075 38.431 38.460 0.076 0.000 0.982 54 Y HN 0.132 nan 8.280 nan 0.000 0.515 55 N N 0.212 118.961 118.700 0.082 0.000 2.188 55 N HA -0.203 4.540 4.740 0.004 0.000 0.184 55 N C 1.875 177.312 175.510 -0.121 0.000 1.018 55 N CA 1.446 54.479 53.050 -0.028 0.000 0.858 55 N CB -0.251 38.251 38.487 0.025 0.000 0.989 55 N HN 0.570 nan 8.380 nan 0.000 0.426 56 E N 0.896 121.047 120.200 -0.081 0.000 2.051 56 E HA -0.120 4.233 4.350 0.004 0.000 0.192 56 E C 1.867 178.363 176.600 -0.174 0.000 0.991 56 E CA 1.076 57.421 56.400 -0.092 0.000 0.799 56 E CB 0.017 29.691 29.700 -0.043 0.000 0.748 56 E HN 0.294 nan 8.360 nan 0.000 0.449 57 A N 0.893 123.567 122.820 -0.243 0.000 1.930 57 A HA -0.219 4.104 4.320 0.004 0.000 0.217 57 A C 1.944 179.090 177.584 -0.730 0.000 1.175 57 A CA 1.739 53.522 52.037 -0.423 0.000 0.627 57 A CB -0.796 17.965 19.000 -0.397 0.000 0.815 57 A HN 0.345 nan 8.150 nan 0.000 0.443 58 N N -0.275 117.980 118.700 -0.741 0.000 2.166 58 N HA -0.188 4.555 4.740 0.004 0.000 0.186 58 N C 1.747 176.957 175.510 -0.500 0.000 1.019 58 N CA 1.877 54.495 53.050 -0.720 0.000 0.856 58 N CB -0.221 37.924 38.487 -0.569 0.000 0.993 58 N HN 0.555 nan 8.380 nan 0.000 0.426 59 K N 0.222 120.424 120.400 -0.329 0.000 2.026 59 K HA -0.074 4.249 4.320 0.004 0.000 0.208 59 K C 1.891 178.444 176.600 -0.080 0.000 1.048 59 K CA 1.240 57.424 56.287 -0.171 0.000 0.929 59 K CB -0.147 32.289 32.500 -0.106 0.000 0.713 59 K HN 0.217 nan 8.250 nan 0.000 0.439 60 I N 0.184 120.685 120.570 -0.115 0.000 2.179 60 I HA -0.291 3.882 4.170 0.004 0.000 0.242 60 I C 2.290 178.383 176.117 -0.040 0.000 1.088 60 I CA 1.251 62.509 61.300 -0.071 0.000 1.357 60 I CB -0.374 37.572 38.000 -0.090 0.000 1.051 60 I HN 0.240 nan 8.210 nan 0.000 0.409 61 Y N 1.100 121.288 120.300 -0.186 0.000 2.128 61 Y HA -0.309 4.244 4.550 0.005 0.000 0.284 61 Y C 2.307 178.338 175.900 0.219 0.000 1.154 61 Y CA 1.769 59.842 58.100 -0.045 0.000 1.149 61 Y CB -0.315 38.024 38.460 -0.202 0.000 0.976 61 Y HN -0.018 nan 8.280 nan 0.000 0.505 62 F N 0.651 120.582 119.950 -0.032 0.000 2.186 62 F HA -0.131 4.398 4.527 0.004 0.000 0.299 62 F C 2.331 178.094 175.800 -0.061 0.000 1.090 62 F CA 1.539 59.519 58.000 -0.032 0.000 1.307 62 F CB -0.950 38.069 39.000 0.031 0.000 1.019 62 F HN 0.188 nan 8.300 nan 0.000 0.489 63 E N -0.437 119.851 120.200 0.147 0.000 2.107 63 E HA -0.103 4.250 4.350 0.004 0.000 0.191 63 E C 2.067 178.671 176.600 0.007 0.000 0.982 63 E CA 0.867 57.320 56.400 0.089 0.000 0.809 63 E CB 0.020 29.768 29.700 0.081 0.000 0.756 63 E HN 0.403 nan 8.360 nan 0.000 0.459 64 R N -0.995 119.471 120.500 -0.058 0.000 2.287 64 R HA 0.184 4.527 4.340 0.004 0.000 0.197 64 R C 1.823 178.025 176.300 -0.164 0.000 0.900 64 R CA 0.408 56.446 56.100 -0.104 0.000 1.052 64 R CB 0.491 30.738 30.300 -0.089 0.000 1.117 64 R HN 0.165 nan 8.270 nan 0.000 0.568 65 C N -0.385 118.742 119.300 -0.289 0.000 2.800 65 C HA 0.394 4.856 4.460 0.004 0.000 0.379 65 C C 2.571 177.300 174.990 -0.436 0.000 1.304 65 C CA 0.014 58.818 59.018 -0.357 0.000 1.960 65 C CB 0.163 27.601 27.740 -0.503 0.000 2.599 65 C HN 0.463 nan 8.230 nan 0.000 0.578 66 A N 1.806 124.252 122.820 -0.623 0.000 2.019 66 A HA 0.110 4.432 4.320 0.004 0.000 0.219 66 A C 2.291 179.778 177.584 -0.162 0.000 1.164 66 A CA 2.070 53.890 52.037 -0.361 0.000 0.644 66 A CB -1.174 17.625 19.000 -0.335 0.000 0.805 66 A HN 0.565 nan 8.150 nan 0.000 0.449 67 G N -0.940 107.765 108.800 -0.159 0.000 2.440 67 G HA2 -0.279 3.684 3.960 0.004 0.000 0.218 67 G HA3 -0.279 3.684 3.960 0.004 0.000 0.218 67 G C 1.516 176.341 174.900 -0.125 0.000 1.154 67 G CA 1.460 46.482 45.100 -0.130 0.000 0.767 67 G HN 0.541 nan 8.290 nan 0.000 0.552 68 C N -0.857 118.345 119.300 -0.162 0.000 2.504 68 C HA 0.258 4.721 4.460 0.004 0.000 0.279 68 C C 2.129 176.958 174.990 -0.269 0.000 1.358 68 C CA 0.231 59.098 59.018 -0.251 0.000 1.747 68 C CB -0.645 26.863 27.740 -0.386 0.000 2.037 68 C HN 0.506 nan 8.230 nan 0.000 0.503 69 H N -0.025 119.069 119.070 0.040 0.000 2.740 69 H HA 0.297 4.856 4.556 0.004 0.000 0.265 69 H C 1.270 176.702 175.328 0.174 0.000 0.978 69 H CA 1.132 57.260 56.048 0.134 0.000 1.198 69 H CB 0.333 30.222 29.762 0.212 0.000 1.467 69 H HN 0.493 nan 8.280 nan 0.000 0.511 70 G N 0.962 109.889 108.800 0.212 0.000 2.777 70 G HA2 -0.241 3.721 3.960 0.004 0.000 0.686 70 G HA3 -0.241 3.721 3.960 0.004 0.000 0.686 70 G C 1.003 176.048 174.900 0.241 0.000 1.177 70 G CA 0.006 45.216 45.100 0.184 0.000 0.775 70 G HN 0.283 nan 8.290 nan 0.000 0.613 71 V N 0.077 120.023 119.914 0.053 0.000 2.626 71 V HA 0.037 4.159 4.120 0.004 0.000 0.252 71 V C 2.457 178.610 176.094 0.099 0.000 1.067 71 V CA 2.282 64.559 62.300 -0.037 0.000 1.081 71 V CB -0.586 30.839 31.823 -0.664 0.000 0.686 71 V HN 0.744 nan 8.190 nan 0.000 0.468 72 L N -0.480 120.795 121.223 0.086 0.000 2.591 72 L HA 0.328 4.671 4.340 0.004 0.000 0.228 72 L C 1.448 178.370 176.870 0.087 0.000 1.133 72 L CA 0.166 55.057 54.840 0.085 0.000 0.880 72 L CB -0.336 41.792 42.059 0.116 0.000 1.033 72 L HN 0.328 nan 8.230 nan 0.000 0.450 73 R N -0.767 119.826 120.500 0.156 0.000 3.770 73 R HA -0.163 4.180 4.340 0.004 0.000 0.305 73 R C 0.638 177.007 176.300 0.114 0.000 1.184 73 R CA 0.331 56.534 56.100 0.171 0.000 0.823 73 R CB -1.568 28.774 30.300 0.069 0.000 1.285 73 R HN 0.240 nan 8.270 nan 0.000 0.499 74 K N 0.953 121.396 120.400 0.073 0.000 2.444 74 K HA 0.108 4.431 4.320 0.004 0.000 0.193 74 K C 0.989 177.610 176.600 0.035 0.000 1.024 74 K CA 1.069 57.349 56.287 -0.012 0.000 1.077 74 K CB 0.668 33.066 32.500 -0.169 0.000 0.833 74 K HN 0.567 nan 8.250 nan 0.000 0.517 75 G N 0.107 109.005 108.800 0.163 0.000 2.719 75 G HA2 0.033 3.995 3.960 0.004 0.000 0.686 75 G HA3 0.033 3.995 3.960 0.004 0.000 0.686 75 G C -0.249 174.843 174.900 0.320 0.000 1.201 75 G CA -0.355 44.888 45.100 0.237 0.000 0.768 75 G HN 0.342 nan 8.290 nan 0.000 0.629 76 A N 0.305 123.275 122.820 0.251 0.000 2.597 76 A HA 0.896 5.218 4.320 0.004 0.000 0.191 76 A C 2.187 179.923 177.584 0.253 0.000 1.336 76 A CA 1.224 53.439 52.037 0.296 0.000 1.516 76 A CB -0.602 18.492 19.000 0.157 0.000 1.849 76 A HN 2.318 nan 8.150 nan 0.000 0.640 77 T N -1.279 113.257 114.554 -0.030 0.000 2.951 77 T HA 0.324 4.676 4.350 0.004 0.000 0.268 77 T C 0.999 175.583 174.700 -0.193 0.000 1.073 77 T CA 1.091 62.987 62.100 -0.340 0.000 1.134 77 T CB -0.579 68.053 68.868 -0.393 0.000 0.884 77 T HN 1.063 nan 8.240 nan 0.000 0.479 78 G N 1.510 110.195 108.800 -0.193 0.000 2.434 78 G HA2 0.547 4.509 3.960 0.004 0.000 0.330 78 G HA3 0.547 4.509 3.960 0.004 0.000 0.330 78 G C -0.434 174.510 174.900 0.073 0.000 1.155 78 G CA -1.202 43.775 45.100 -0.206 0.000 0.917 78 G HN 0.643 nan 8.290 nan 0.000 0.493 79 K N -0.062 120.474 120.400 0.226 0.000 2.187 79 K HA 0.546 4.868 4.320 0.004 0.000 0.247 79 K C 0.409 177.189 176.600 0.301 0.000 1.019 79 K CA -0.139 56.286 56.287 0.230 0.000 0.893 79 K CB 0.546 33.135 32.500 0.149 0.000 1.025 79 K HN 0.470 nan 8.250 nan 0.000 0.500 80 A N 1.586 124.510 122.820 0.173 0.000 2.483 80 A HA 0.219 4.541 4.320 0.004 0.000 0.238 80 A C 0.260 177.892 177.584 0.079 0.000 1.070 80 A CA -0.367 51.749 52.037 0.131 0.000 0.770 80 A CB -0.252 18.789 19.000 0.069 0.000 1.008 80 A HN 0.718 nan 8.150 nan 0.000 0.497 81 L N 2.365 123.621 121.223 0.055 0.000 3.291 81 L HA 0.150 4.492 4.340 0.004 0.000 0.307 81 L C 0.568 177.428 176.870 -0.017 0.000 1.303 81 L CA -0.288 54.545 54.840 -0.013 0.000 0.949 81 L CB 0.016 42.038 42.059 -0.061 0.000 1.375 81 L HN 0.891 nan 8.230 nan 0.000 0.596 82 T N -3.637 110.913 114.554 -0.006 0.000 2.900 82 T HA 0.145 4.497 4.350 0.004 0.000 0.307 82 T C -1.690 172.992 174.700 -0.030 0.000 1.065 82 T CA -1.241 60.847 62.100 -0.020 0.000 1.105 82 T CB 0.924 69.788 68.868 -0.006 0.000 0.979 82 T HN -0.094 nan 8.240 nan 0.000 0.544 83 P HA -0.205 nan 4.420 nan 0.000 0.216 83 P C 1.552 178.840 177.300 -0.021 0.000 1.154 83 P CA 1.463 64.543 63.100 -0.034 0.000 0.865 83 P CB -0.037 31.640 31.700 -0.040 0.000 0.789 84 D N -0.245 120.144 120.400 -0.018 0.000 2.123 84 D HA -0.177 4.466 4.640 0.004 0.000 0.196 84 D C 1.909 178.198 176.300 -0.019 0.000 0.992 84 D CA 1.343 55.334 54.000 -0.015 0.000 0.833 84 D CB -1.066 39.726 40.800 -0.012 0.000 0.954 84 D HN 0.217 nan 8.370 nan 0.000 0.455 85 L N 0.785 121.995 121.223 -0.021 0.000 2.044 85 L HA -0.099 4.243 4.340 0.004 0.000 0.205 85 L C 3.050 179.899 176.870 -0.036 0.000 1.075 85 L CA 1.747 56.568 54.840 -0.031 0.000 0.747 85 L CB -1.015 41.027 42.059 -0.028 0.000 0.903 85 L HN 0.210 nan 8.230 nan 0.000 0.435 86 T N -2.378 112.161 114.554 -0.025 0.000 2.821 86 T HA -0.187 4.165 4.350 0.004 0.000 0.267 86 T C 1.985 176.693 174.700 0.013 0.000 1.046 86 T CA 0.879 62.974 62.100 -0.008 0.000 1.139 86 T CB -0.309 68.558 68.868 -0.003 0.000 0.871 86 T HN 0.236 nan 8.240 nan 0.000 0.454 87 R N 1.091 121.596 120.500 0.008 0.000 2.115 87 R HA -0.018 4.324 4.340 0.004 0.000 0.230 87 R C 2.204 178.511 176.300 0.011 0.000 1.111 87 R CA 1.461 57.573 56.100 0.021 0.000 0.976 87 R CB -0.264 30.042 30.300 0.010 0.000 0.870 87 R HN 0.427 nan 8.270 nan 0.000 0.445 88 D N 0.612 121.004 120.400 -0.012 0.000 2.149 88 D HA -0.092 4.551 4.640 0.004 0.000 0.201 88 D C 1.922 178.194 176.300 -0.048 0.000 0.972 88 D CA 0.946 54.929 54.000 -0.029 0.000 0.835 88 D CB 0.015 40.789 40.800 -0.044 0.000 0.966 88 D HN 0.177 nan 8.370 nan 0.000 0.476 89 L N 0.034 121.218 121.223 -0.065 0.000 2.056 89 L HA 0.056 4.399 4.340 0.004 0.000 0.207 89 L C 1.232 178.112 176.870 0.017 0.000 1.078 89 L CA 0.825 55.593 54.840 -0.121 0.000 0.749 89 L CB -0.577 41.404 42.059 -0.128 0.000 0.901 89 L HN 0.120 nan 8.230 nan 0.000 0.433 90 G N -1.635 107.211 108.800 0.076 0.000 2.692 90 G HA2 -0.297 3.665 3.960 0.004 0.000 0.686 90 G HA3 -0.297 3.665 3.960 0.004 0.000 0.686 90 G C -0.085 174.933 174.900 0.196 0.000 1.243 90 G CA -0.118 45.064 45.100 0.136 0.000 0.782 90 G HN 0.088 nan 8.290 nan 0.000 0.625 91 F N 1.061 121.056 119.950 0.076 0.000 2.095 91 F HA -0.102 4.427 4.527 0.004 0.000 0.298 91 F C 2.288 178.138 175.800 0.084 0.000 1.104 91 F CA 2.717 60.761 58.000 0.073 0.000 1.232 91 F CB -0.007 39.023 39.000 0.051 0.000 0.987 91 F HN 0.528 nan 8.300 nan 0.000 0.475 92 D N -0.675 119.852 120.400 0.213 0.000 2.104 92 D HA -0.274 4.369 4.640 0.004 0.000 0.194 92 D C 1.969 178.278 176.300 0.015 0.000 0.994 92 D CA 1.918 55.978 54.000 0.101 0.000 0.830 92 D CB -0.955 39.946 40.800 0.169 0.000 0.959 92 D HN 0.497 nan 8.370 nan 0.000 0.452 93 Y N 1.301 121.594 120.300 -0.013 0.000 2.145 93 Y HA -0.166 4.387 4.550 0.004 0.000 0.286 93 Y C 2.189 178.081 175.900 -0.013 0.000 1.145 93 Y CA 1.374 59.477 58.100 0.005 0.000 1.148 93 Y CB -0.452 38.011 38.460 0.005 0.000 0.981 93 Y HN -0.078 nan 8.280 nan 0.000 0.507 94 L N 0.272 121.447 121.223 -0.080 0.000 2.012 94 L HA -0.284 4.059 4.340 0.004 0.000 0.210 94 L C 2.754 179.470 176.870 -0.258 0.000 1.073 94 L CA 2.019 56.751 54.840 -0.179 0.000 0.748 94 L CB -0.821 41.178 42.059 -0.100 0.000 0.891 94 L HN 0.344 nan 8.230 nan 0.000 0.431 95 Q N -0.128 119.410 119.800 -0.436 0.000 2.050 95 Q HA -0.207 4.136 4.340 0.004 0.000 0.202 95 Q C 2.319 178.178 176.000 -0.234 0.000 0.980 95 Q CA 2.218 57.763 55.803 -0.430 0.000 0.840 95 Q CB 0.052 28.406 28.738 -0.640 0.000 0.898 95 Q HN 0.443 nan 8.270 nan 0.000 0.424 96 S N 0.213 115.791 115.700 -0.204 0.000 2.368 96 S HA -0.137 4.335 4.470 0.004 0.000 0.225 96 S C 1.446 175.962 174.600 -0.140 0.000 1.030 96 S CA 1.191 59.291 58.200 -0.166 0.000 0.999 96 S CB -0.466 62.673 63.200 -0.102 0.000 0.844 96 S HN 0.443 nan 8.310 nan 0.000 0.459 97 F N 2.161 121.916 119.950 -0.325 0.000 2.075 97 F HA -0.020 4.509 4.527 0.004 0.000 0.297 97 F C 1.851 177.625 175.800 -0.044 0.000 1.113 97 F CA 1.281 59.142 58.000 -0.232 0.000 1.218 97 F CB -0.309 38.345 39.000 -0.576 0.000 0.984 97 F HN 0.086 nan 8.300 nan 0.000 0.472 98 I N -0.515 120.162 120.570 0.178 0.000 2.756 98 I HA -0.248 3.925 4.170 0.004 0.000 0.262 98 I C 1.953 178.088 176.117 0.030 0.000 1.225 98 I CA 1.130 62.530 61.300 0.165 0.000 1.472 98 I CB -0.785 37.284 38.000 0.115 0.000 1.094 98 I HN 0.146 nan 8.210 nan 0.000 0.454 99 T N 0.050 114.540 114.554 -0.106 0.000 2.833 99 T HA -0.192 4.160 4.350 0.004 0.000 0.269 99 T C 1.490 176.061 174.700 -0.216 0.000 1.054 99 T CA 1.395 63.372 62.100 -0.205 0.000 1.135 99 T CB -0.317 68.347 68.868 -0.339 0.000 0.869 99 T HN 0.316 nan 8.240 nan 0.000 0.466 100 Y N 1.550 121.786 120.300 -0.108 0.000 2.616 100 Y HA 0.333 4.886 4.550 0.004 0.000 0.296 100 Y C 1.503 177.369 175.900 -0.056 0.000 1.154 100 Y CA 0.041 58.075 58.100 -0.111 0.000 1.325 100 Y CB -0.763 37.574 38.460 -0.205 0.000 1.007 100 Y HN 0.366 nan 8.280 nan 0.000 0.542 101 A N -0.102 122.783 122.820 0.108 0.000 6.197 101 A HA -0.004 4.319 4.320 0.004 0.000 0.231 101 A C 0.392 178.021 177.584 0.076 0.000 2.326 101 A CA 0.242 52.321 52.037 0.069 0.000 0.698 101 A CB -1.843 17.169 19.000 0.019 0.000 0.901 101 A HN 0.675 nan 8.150 nan 0.000 0.349 102 S N -1.117 114.547 115.700 -0.060 0.000 2.661 102 S HA 0.852 5.325 4.470 0.004 0.000 0.285 102 S C -3.336 171.153 174.600 -0.186 0.000 1.138 102 S CA -1.032 57.010 58.200 -0.263 0.000 0.855 102 S CB 1.794 64.779 63.200 -0.357 0.000 1.136 102 S HN 0.875 nan 8.310 nan 0.000 0.484 103 P HA 0.296 nan 4.420 nan 0.000 0.265 103 P C -0.466 176.754 177.300 -0.133 0.000 1.193 103 P CA 0.177 63.194 63.100 -0.137 0.000 0.765 103 P CB 0.142 31.766 31.700 -0.127 0.000 0.823 104 A N 3.500 126.251 122.820 -0.115 0.000 2.425 104 A HA 0.499 4.822 4.320 0.004 0.000 0.242 104 A C 1.120 178.608 177.584 -0.160 0.000 1.077 104 A CA 0.497 52.454 52.037 -0.132 0.000 0.781 104 A CB -0.330 18.597 19.000 -0.120 0.000 1.020 104 A HN 0.598 nan 8.150 nan 0.000 0.494 105 G N 0.461 109.130 108.800 -0.219 0.000 2.582 105 G HA2 0.481 4.444 3.960 0.004 0.000 0.232 105 G HA3 0.481 4.444 3.960 0.004 0.000 0.232 105 G C 0.308 175.005 174.900 -0.339 0.000 1.458 105 G CA -0.831 44.091 45.100 -0.297 0.000 1.062 105 G HN 0.591 nan 8.290 nan 0.000 0.566 106 M N 1.924 121.206 119.600 -0.529 0.000 2.240 106 M HA 0.220 4.702 4.480 0.004 0.000 0.333 106 M C -1.884 174.131 176.300 -0.475 0.000 1.110 106 M CA -2.159 52.905 55.300 -0.394 0.000 1.173 106 M CB 0.503 32.962 32.600 -0.235 0.000 1.458 106 M HN 0.251 nan 8.290 nan 0.000 0.458 107 P HA 0.115 nan 4.420 nan 0.000 0.274 107 P C -0.328 176.712 177.300 -0.434 0.000 1.246 107 P CA -0.039 62.853 63.100 -0.347 0.000 0.795 107 P CB 0.403 31.905 31.700 -0.329 0.000 1.006 108 N N -0.738 117.759 118.700 -0.337 0.000 2.800 108 N HA -0.169 4.574 4.740 0.004 0.000 0.250 108 N C 0.425 176.070 175.510 0.224 0.000 1.078 108 N CA 1.737 54.670 53.050 -0.195 0.000 0.804 108 N CB -1.602 36.518 38.487 -0.612 0.000 1.135 108 N HN 0.885 nan 8.380 nan 0.000 0.565 109 W N -3.491 117.816 121.300 0.011 0.000 0.999 109 W HA 0.191 4.853 4.660 0.004 0.000 0.138 109 W C 0.304 176.862 176.519 0.064 0.000 0.607 109 W CA 0.097 57.490 57.345 0.081 0.000 0.490 109 W CB -0.589 28.976 29.460 0.175 0.000 0.598 109 W HN 0.062 nan 8.180 nan 0.000 0.435 110 G N 2.629 110.996 108.800 -0.722 0.000 2.634 110 G HA2 0.351 4.313 3.960 0.004 0.000 0.255 110 G HA3 0.351 4.313 3.960 0.004 0.000 0.255 110 G C -0.079 174.641 174.900 -0.300 0.000 1.205 110 G CA 0.606 45.260 45.100 -0.744 0.000 0.884 110 G HN 0.041 nan 8.290 nan 0.000 0.549 111 T N -1.679 112.735 114.554 -0.233 0.000 2.898 111 T HA 0.242 4.595 4.350 0.004 0.000 0.301 111 T C 1.888 176.507 174.700 -0.136 0.000 1.049 111 T CA 0.451 62.472 62.100 -0.132 0.000 1.095 111 T CB 0.651 69.459 68.868 -0.101 0.000 0.976 111 T HN 0.755 nan 8.240 nan 0.000 0.539 112 S N 2.075 117.718 115.700 -0.095 0.000 2.470 112 S HA 0.237 4.710 4.470 0.004 0.000 0.225 112 S C 1.833 176.385 174.600 -0.080 0.000 1.006 112 S CA 0.728 58.876 58.200 -0.085 0.000 0.934 112 S CB -0.393 62.770 63.200 -0.062 0.000 0.778 112 S HN 1.681 nan 8.310 nan 0.000 0.517 113 G N 0.828 109.582 108.800 -0.078 0.000 2.179 113 G HA2 -0.246 3.717 3.960 0.004 0.000 0.260 113 G HA3 -0.246 3.717 3.960 0.004 0.000 0.260 113 G C -0.258 174.613 174.900 -0.049 0.000 0.977 113 G CA 0.210 45.265 45.100 -0.075 0.000 0.641 113 G HN 0.624 nan 8.290 nan 0.000 0.533 114 E N -0.118 120.058 120.200 -0.041 0.000 2.313 114 E HA 0.641 4.994 4.350 0.004 0.000 0.276 114 E C 0.139 176.725 176.600 -0.024 0.000 1.031 114 E CA -0.227 56.156 56.400 -0.029 0.000 0.857 114 E CB 1.209 30.892 29.700 -0.028 0.000 1.040 114 E HN 0.344 nan 8.360 nan 0.000 0.408 115 L N 1.781 122.992 121.223 -0.020 0.000 2.381 115 L HA 0.328 4.670 4.340 0.004 0.000 0.268 115 L C 0.194 177.051 176.870 -0.020 0.000 0.997 115 L CA -0.848 53.982 54.840 -0.017 0.000 0.818 115 L CB 2.042 44.096 42.059 -0.009 0.000 1.310 115 L HN 0.577 nan 8.230 nan 0.000 0.416 116 S N 1.030 116.721 115.700 -0.016 0.000 2.624 116 S HA 0.415 4.887 4.470 0.004 0.000 0.263 116 S C 1.141 175.733 174.600 -0.014 0.000 1.287 116 S CA -0.007 58.184 58.200 -0.015 0.000 0.990 116 S CB 1.536 64.731 63.200 -0.008 0.000 0.950 116 S HN 0.721 nan 8.310 nan 0.000 0.561 117 A N 0.301 123.114 122.820 -0.013 0.000 1.933 117 A HA -0.111 4.212 4.320 0.004 0.000 0.218 117 A C 2.150 179.742 177.584 0.013 0.000 1.175 117 A CA 1.776 53.809 52.037 -0.008 0.000 0.628 117 A CB -1.216 17.781 19.000 -0.005 0.000 0.814 117 A HN 1.010 nan 8.150 nan 0.000 0.444 118 E N -0.366 119.844 120.200 0.016 0.000 2.051 118 E HA -0.250 4.102 4.350 0.004 0.000 0.192 118 E C 2.169 178.787 176.600 0.029 0.000 0.991 118 E CA 1.377 57.794 56.400 0.028 0.000 0.799 118 E CB -0.172 29.540 29.700 0.021 0.000 0.748 118 E HN 0.764 nan 8.360 nan 0.000 0.449 119 Q N -0.090 119.718 119.800 0.013 0.000 2.124 119 Q HA -0.139 4.204 4.340 0.004 0.000 0.202 119 Q C 2.335 178.343 176.000 0.014 0.000 0.977 119 Q CA 1.492 57.299 55.803 0.006 0.000 0.850 119 Q CB 0.078 28.812 28.738 -0.007 0.000 0.901 119 Q HN 0.209 nan 8.270 nan 0.000 0.429 120 V N 1.589 121.508 119.914 0.009 0.000 2.287 120 V HA -0.281 3.842 4.120 0.004 0.000 0.248 120 V C 1.512 177.614 176.094 0.013 0.000 1.053 120 V CA 2.110 64.410 62.300 0.000 0.000 1.027 120 V CB -0.492 31.313 31.823 -0.030 0.000 0.646 120 V HN 0.343 nan 8.190 nan 0.000 0.447 121 D N -0.118 120.317 120.400 0.059 0.000 2.117 121 D HA -0.116 4.526 4.640 0.004 0.000 0.197 121 D C 2.150 178.564 176.300 0.190 0.000 0.987 121 D CA 1.070 55.169 54.000 0.167 0.000 0.829 121 D CB -0.296 40.642 40.800 0.229 0.000 0.961 121 D HN 0.328 nan 8.370 nan 0.000 0.460 122 L N 0.003 121.297 121.223 0.118 0.000 2.012 122 L HA -0.187 4.156 4.340 0.004 0.000 0.210 122 L C 2.375 179.316 176.870 0.118 0.000 1.073 122 L CA 0.814 55.718 54.840 0.107 0.000 0.748 122 L CB -0.325 41.759 42.059 0.041 0.000 0.891 122 L HN 0.073 nan 8.230 nan 0.000 0.431 123 M N -0.576 119.069 119.600 0.076 0.000 2.117 123 M HA -0.133 4.350 4.480 0.004 0.000 0.262 123 M C 2.571 178.959 176.300 0.147 0.000 1.065 123 M CA 1.916 57.273 55.300 0.094 0.000 1.114 123 M CB -1.547 31.095 32.600 0.070 0.000 1.361 123 M HN 0.270 nan 8.290 nan 0.000 0.408 124 A N 0.837 123.707 122.820 0.084 0.000 1.877 124 A HA -0.179 4.144 4.320 0.004 0.000 0.216 124 A C 2.127 179.829 177.584 0.198 0.000 1.186 124 A CA 1.810 53.865 52.037 0.030 0.000 0.620 124 A CB -0.763 18.053 19.000 -0.307 0.000 0.822 124 A HN 0.490 nan 8.150 nan 0.000 0.443 125 N N -1.511 117.374 118.700 0.308 0.000 2.142 125 N HA -0.164 4.579 4.740 0.004 0.000 0.186 125 N C 1.622 177.271 175.510 0.231 0.000 1.023 125 N CA 1.667 54.898 53.050 0.301 0.000 0.852 125 N CB -0.578 38.072 38.487 0.271 0.000 0.998 125 N HN 0.676 nan 8.380 nan 0.000 0.424 126 Y N 1.855 122.204 120.300 0.081 0.000 2.165 126 Y HA -0.092 4.461 4.550 0.004 0.000 0.286 126 Y C 2.156 178.057 175.900 0.001 0.000 1.155 126 Y CA 1.374 59.486 58.100 0.020 0.000 1.164 126 Y CB -0.384 38.009 38.460 -0.112 0.000 0.978 126 Y HN -0.021 nan 8.280 nan 0.000 0.513 127 L N -0.196 121.096 121.223 0.116 0.000 2.275 127 L HA -0.193 4.150 4.340 0.004 0.000 0.215 127 L C 1.948 178.795 176.870 -0.039 0.000 1.119 127 L CA 0.806 55.641 54.840 -0.009 0.000 0.790 127 L CB -0.407 41.687 42.059 0.059 0.000 0.919 127 L HN 0.329 nan 8.230 nan 0.000 0.443 128 L N -0.709 120.525 121.223 0.019 0.000 2.509 128 L HA 0.072 4.415 4.340 0.004 0.000 0.222 128 L C 0.731 177.592 176.870 -0.016 0.000 1.123 128 L CA 0.024 54.880 54.840 0.025 0.000 0.856 128 L CB 0.037 42.151 42.059 0.091 0.000 0.985 128 L HN 0.166 nan 8.230 nan 0.000 0.456 129 L N -0.880 120.310 121.223 -0.056 0.000 2.387 129 L HA 0.258 4.600 4.340 0.004 0.000 0.266 129 L C -0.103 176.694 176.870 -0.121 0.000 1.059 129 L CA -0.690 54.107 54.840 -0.071 0.000 0.801 129 L CB 0.848 42.895 42.059 -0.021 0.000 1.223 129 L HN -0.060 nan 8.230 nan 0.000 0.456 130 D N 2.661 122.999 120.400 -0.102 0.000 2.325 130 D HA 0.217 4.860 4.640 0.004 0.000 0.251 130 D C -2.145 174.098 176.300 -0.096 0.000 1.196 130 D CA -0.802 53.143 54.000 -0.092 0.000 0.866 130 D CB 1.085 41.844 40.800 -0.068 0.000 1.101 130 D HN 0.264 nan 8.370 nan 0.000 0.476 131 P HA 0.309 nan 4.420 nan 0.000 0.281 131 P C -1.015 176.295 177.300 0.015 0.000 1.249 131 P CA -0.568 62.513 63.100 -0.032 0.000 0.810 131 P CB 1.442 33.099 31.700 -0.073 0.000 1.008 132 A N 1.886 124.740 122.820 0.057 0.000 2.269 132 A HA 0.669 4.991 4.320 0.004 0.000 0.319 132 A C 0.042 177.677 177.584 0.084 0.000 1.110 132 A CA -0.616 51.458 52.037 0.061 0.000 0.847 132 A CB 0.390 19.425 19.000 0.058 0.000 1.161 132 A HN 0.630 nan 8.150 nan 0.000 0.497 133 A N 1.689 124.566 122.820 0.095 0.000 2.331 133 A HA 0.655 4.977 4.320 0.004 0.000 0.283 133 A C -2.339 175.296 177.584 0.084 0.000 1.142 133 A CA -1.338 50.757 52.037 0.096 0.000 0.812 133 A CB -0.541 18.598 19.000 0.232 0.000 1.074 133 A HN 0.624 nan 8.150 nan 0.000 0.497 134 P HA 0.272 nan 4.420 nan 0.000 0.271 134 P C -2.474 175.005 177.300 0.299 0.000 1.233 134 P CA -0.735 62.340 63.100 -0.041 0.000 0.789 134 P CB -0.274 31.096 31.700 -0.548 0.000 0.951 135 P HA 0.031 nan 4.420 nan 0.000 0.267 135 P C 0.009 177.620 177.300 0.519 0.000 1.200 135 P CA 0.364 63.676 63.100 0.355 0.000 0.772 135 P CB 0.375 32.238 31.700 0.272 0.000 0.855 136 E N 1.146 121.552 120.200 0.344 0.000 2.376 136 E HA 0.316 4.668 4.350 0.004 0.000 0.254 136 E C -0.786 175.973 176.600 0.264 0.000 1.213 136 E CA 0.024 56.570 56.400 0.244 0.000 0.945 136 E CB 0.350 30.120 29.700 0.117 0.000 1.057 136 E HN 0.331 nan 8.360 nan 0.000 0.479 137 F N -0.013 119.948 119.950 0.019 0.000 3.034 137 F HA 0.394 4.923 4.527 0.005 0.000 0.371 137 F C 0.066 175.848 175.800 -0.030 0.000 1.233 137 F CA -0.297 57.713 58.000 0.016 0.000 1.134 137 F CB 0.798 39.813 39.000 0.026 0.000 1.495 137 F HN 0.403 nan 8.300 nan 0.000 0.563 138 G N 2.863 111.583 108.800 -0.133 0.000 2.828 138 G HA2 0.301 4.263 3.960 0.004 0.000 0.244 138 G HA3 0.301 4.263 3.960 0.004 0.000 0.244 138 G C 0.639 175.465 174.900 -0.124 0.000 1.365 138 G CA -0.558 44.490 45.100 -0.086 0.000 1.041 138 G HN 0.557 nan 8.290 nan 0.000 0.560 139 M N -0.109 119.438 119.600 -0.088 0.000 2.106 139 M HA -0.037 4.445 4.480 0.004 0.000 0.259 139 M C 2.332 178.581 176.300 -0.085 0.000 1.068 139 M CA 1.967 57.221 55.300 -0.077 0.000 1.100 139 M CB -0.454 32.107 32.600 -0.066 0.000 1.351 139 M HN 0.615 nan 8.290 nan 0.000 0.404 140 K N -0.547 119.792 120.400 -0.102 0.000 2.009 140 K HA -0.235 4.087 4.320 0.004 0.000 0.210 140 K C 1.705 178.224 176.600 -0.136 0.000 1.049 140 K CA 2.089 58.322 56.287 -0.091 0.000 0.929 140 K CB -0.121 32.326 32.500 -0.087 0.000 0.714 140 K HN 0.310 nan 8.250 nan 0.000 0.440 141 E N 0.443 120.465 120.200 -0.298 0.000 2.077 141 E HA -0.143 4.210 4.350 0.004 0.000 0.193 141 E C 2.000 178.437 176.600 -0.273 0.000 0.989 141 E CA 1.573 57.673 56.400 -0.500 0.000 0.800 141 E CB -0.092 28.818 29.700 -1.316 0.000 0.746 141 E HN 0.345 nan 8.360 nan 0.000 0.452 142 M N -0.107 119.408 119.600 -0.141 0.000 2.086 142 M HA -0.133 4.350 4.480 0.004 0.000 0.261 142 M C 2.214 178.594 176.300 0.134 0.000 1.067 142 M CA 1.512 56.894 55.300 0.136 0.000 1.116 142 M CB -0.217 32.444 32.600 0.101 0.000 1.348 142 M HN -0.013 nan 8.290 nan 0.000 0.407 143 R N -0.157 120.394 120.500 0.085 0.000 2.120 143 R HA -0.138 4.204 4.340 0.004 0.000 0.234 143 R C 2.206 178.632 176.300 0.210 0.000 1.123 143 R CA 0.987 57.205 56.100 0.197 0.000 0.975 143 R CB -0.376 30.011 30.300 0.144 0.000 0.866 143 R HN 0.388 nan 8.270 nan 0.000 0.446 144 E N 0.847 121.112 120.200 0.109 0.000 2.110 144 E HA -0.153 4.200 4.350 0.004 0.000 0.193 144 E C 1.681 178.358 176.600 0.128 0.000 0.988 144 E CA 1.785 58.238 56.400 0.089 0.000 0.804 144 E CB 0.085 29.805 29.700 0.034 0.000 0.745 144 E HN 0.318 nan 8.360 nan 0.000 0.458 145 S N -0.827 114.980 115.700 0.178 0.000 2.527 145 S HA -0.068 4.405 4.470 0.004 0.000 0.222 145 S C 0.610 175.350 174.600 0.233 0.000 0.985 145 S CA -0.382 57.940 58.200 0.202 0.000 0.921 145 S CB -0.508 62.844 63.200 0.254 0.000 0.772 145 S HN 0.303 nan 8.310 nan 0.000 0.529 146 W N 3.774 125.094 121.300 0.033 0.000 2.469 146 W HA 0.460 5.123 4.660 0.004 0.000 0.321 146 W C -0.653 175.844 176.519 -0.038 0.000 1.415 146 W CA -1.085 56.259 57.345 -0.002 0.000 1.308 146 W CB -0.116 29.343 29.460 -0.002 0.000 1.368 146 W HN 0.039 nan 8.180 nan 0.000 0.546 147 K N 5.049 125.304 120.400 -0.241 0.000 2.507 147 K HA 0.429 4.751 4.320 0.004 0.000 0.252 147 K C -1.346 174.846 176.600 -0.680 0.000 0.943 147 K CA -0.959 55.040 56.287 -0.480 0.000 0.808 147 K CB 2.198 34.529 32.500 -0.281 0.000 1.142 147 K HN 0.075 nan 8.250 nan 0.000 0.426 148 V N 4.977 124.486 119.914 -0.676 0.000 2.304 148 V HA 0.085 4.208 4.120 0.004 0.000 0.269 148 V C 0.743 176.641 176.094 -0.326 0.000 1.036 148 V CA -0.540 61.482 62.300 -0.463 0.000 0.840 148 V CB 0.425 32.020 31.823 -0.379 0.000 1.036 148 V HN 0.819 nan 8.190 nan 0.000 0.466 149 H N 3.195 122.216 119.070 -0.080 0.000 2.363 149 H HA 0.104 4.662 4.556 0.004 0.000 0.301 149 H C 0.435 175.737 175.328 -0.043 0.000 1.074 149 H CA 1.054 57.070 56.048 -0.053 0.000 1.354 149 H CB 0.482 30.228 29.762 -0.027 0.000 1.397 149 H HN 0.396 nan 8.280 nan 0.000 0.516 150 V N 1.310 121.263 119.914 0.065 0.000 2.419 150 V HA 0.478 4.601 4.120 0.004 0.000 0.287 150 V C 0.133 176.229 176.094 0.004 0.000 1.017 150 V CA -1.069 61.253 62.300 0.036 0.000 0.844 150 V CB 1.223 33.077 31.823 0.052 0.000 1.011 150 V HN 0.367 nan 8.190 nan 0.000 0.429 151 A N 6.460 129.274 122.820 -0.010 0.000 2.483 151 A HA 0.450 4.773 4.320 0.004 0.000 0.238 151 A C -1.185 176.405 177.584 0.010 0.000 1.070 151 A CA -0.652 51.376 52.037 -0.014 0.000 0.770 151 A CB 0.033 19.022 19.000 -0.019 0.000 1.008 151 A HN 0.672 nan 8.150 nan 0.000 0.497 152 P HA -0.253 nan 4.420 nan 0.000 0.216 152 P C 1.356 178.679 177.300 0.038 0.000 1.154 152 P CA 1.824 64.943 63.100 0.031 0.000 0.865 152 P CB 0.078 31.789 31.700 0.020 0.000 0.789 153 E N -0.679 119.536 120.200 0.026 0.000 2.333 153 E HA -0.188 4.164 4.350 0.004 0.000 0.198 153 E C 0.562 177.178 176.600 0.027 0.000 1.007 153 E CA 1.271 57.686 56.400 0.025 0.000 0.845 153 E CB -0.850 28.859 29.700 0.016 0.000 0.766 153 E HN 0.294 nan 8.360 nan 0.000 0.507 154 D N 0.717 121.133 120.400 0.027 0.000 2.349 154 D HA 0.119 4.761 4.640 0.004 0.000 0.214 154 D C 0.308 176.631 176.300 0.038 0.000 1.063 154 D CA -0.003 54.013 54.000 0.026 0.000 0.847 154 D CB 0.338 41.148 40.800 0.018 0.000 0.933 154 D HN 0.145 nan 8.370 nan 0.000 0.513 155 R N 1.035 121.568 120.500 0.055 0.000 2.543 155 R HA 0.421 4.764 4.340 0.004 0.000 0.268 155 R C -2.251 174.104 176.300 0.091 0.000 1.067 155 R CA -1.457 54.688 56.100 0.076 0.000 1.142 155 R CB 0.056 30.417 30.300 0.102 0.000 1.110 155 R HN -0.136 nan 8.270 nan 0.000 0.549 156 P HA -0.000 nan 4.420 nan 0.000 0.270 156 P C 0.269 177.698 177.300 0.216 0.000 1.223 156 P CA 0.077 63.257 63.100 0.133 0.000 0.785 156 P CB 0.580 32.365 31.700 0.141 0.000 0.923 157 T N -2.788 111.859 114.554 0.156 0.000 3.069 157 T HA 0.159 4.511 4.350 0.004 0.000 0.252 157 T C 0.315 175.114 174.700 0.165 0.000 1.053 157 T CA -0.102 62.114 62.100 0.193 0.000 0.964 157 T CB -0.291 68.631 68.868 0.090 0.000 1.005 157 T HN 0.632 nan 8.240 nan 0.000 0.532 158 Q N -0.260 119.500 119.800 -0.066 0.000 2.575 158 Q HA 0.342 4.685 4.340 0.004 0.000 0.290 158 Q C -1.346 174.154 176.000 -0.833 0.000 0.963 158 Q CA -1.189 54.200 55.803 -0.689 0.000 0.783 158 Q CB 0.996 29.482 28.738 -0.420 0.000 1.467 158 Q HN 0.137 nan 8.270 nan 0.000 0.402 159 Q N 1.183 120.156 119.800 -1.378 0.000 2.247 159 Q HA 0.060 4.402 4.340 0.004 0.000 0.288 159 Q C -0.189 175.550 176.000 -0.434 0.000 1.079 159 Q CA 0.543 55.778 55.803 -0.946 0.000 0.932 159 Q CB 0.498 28.719 28.738 -0.862 0.000 1.133 159 Q HN 0.772 nan 8.270 nan 0.000 0.377 160 M N 2.773 122.209 119.600 -0.273 0.000 2.371 160 M HA 0.097 4.579 4.480 0.004 0.000 0.246 160 M C -0.336 175.848 176.300 -0.194 0.000 1.103 160 M CA -0.118 55.069 55.300 -0.190 0.000 1.010 160 M CB 0.165 32.693 32.600 -0.121 0.000 1.457 160 M HN 0.549 nan 8.290 nan 0.000 0.486 161 N N -0.693 117.844 118.700 -0.272 0.000 2.525 161 N HA 0.249 4.992 4.740 0.004 0.000 0.288 161 N C -0.426 174.980 175.510 -0.174 0.000 1.242 161 N CA -0.712 52.153 53.050 -0.310 0.000 0.905 161 N CB 0.443 38.469 38.487 -0.769 0.000 1.258 161 N HN -0.072 nan 8.380 nan 0.000 0.551 162 D N -2.247 118.155 120.400 0.002 0.000 2.388 162 D HA 0.104 4.747 4.640 0.004 0.000 0.221 162 D C -0.775 175.685 176.300 0.268 0.000 1.133 162 D CA -0.567 53.495 54.000 0.103 0.000 0.831 162 D CB -0.308 40.553 40.800 0.101 0.000 0.962 162 D HN 0.360 nan 8.370 nan 0.000 0.502 163 W N 1.033 122.329 121.300 -0.007 0.000 2.126 163 W HA 0.316 4.980 4.660 0.005 0.000 0.346 163 W C 0.765 177.289 176.519 0.009 0.000 1.279 163 W CA -0.983 56.368 57.345 0.009 0.000 1.259 163 W CB -0.002 29.476 29.460 0.030 0.000 1.133 163 W HN -0.102 nan 8.180 nan 0.000 0.592 164 D N 2.074 122.625 120.400 0.251 0.000 2.494 164 D HA 0.135 4.777 4.640 0.004 0.000 0.217 164 D C 1.197 177.608 176.300 0.186 0.000 1.153 164 D CA 0.035 54.126 54.000 0.151 0.000 0.954 164 D CB 0.161 41.012 40.800 0.085 0.000 1.034 164 D HN 0.275 nan 8.370 nan 0.000 0.518 165 L N 2.048 123.395 121.223 0.207 0.000 2.012 165 L HA -0.160 4.183 4.340 0.004 0.000 0.210 165 L C 2.067 179.036 176.870 0.165 0.000 1.073 165 L CA 1.111 56.082 54.840 0.218 0.000 0.748 165 L CB -0.240 41.947 42.059 0.213 0.000 0.891 165 L HN 0.367 nan 8.230 nan 0.000 0.431 166 E N -0.182 120.107 120.200 0.149 0.000 2.265 166 E HA -0.203 4.150 4.350 0.004 0.000 0.196 166 E C 1.204 177.862 176.600 0.096 0.000 0.996 166 E CA 0.821 57.316 56.400 0.159 0.000 0.832 166 E CB -0.102 29.717 29.700 0.199 0.000 0.756 166 E HN 0.341 nan 8.360 nan 0.000 0.491 167 N N 0.230 118.972 118.700 0.070 0.000 2.230 167 N HA 0.028 4.771 4.740 0.004 0.000 0.202 167 N C -0.485 175.065 175.510 0.067 0.000 1.119 167 N CA -0.131 52.944 53.050 0.043 0.000 0.851 167 N CB 0.303 38.830 38.487 0.066 0.000 0.990 167 N HN -0.027 nan 8.380 nan 0.000 0.497 168 L N 0.630 121.894 121.223 0.069 0.000 2.417 168 L HA 0.367 4.710 4.340 0.004 0.000 0.268 168 L C -0.841 176.029 176.870 -0.000 0.000 1.158 168 L CA 0.189 55.098 54.840 0.115 0.000 0.819 168 L CB 0.180 42.336 42.059 0.162 0.000 1.112 168 L HN -0.060 nan 8.230 nan 0.000 0.458 169 F N 2.249 122.124 119.950 -0.125 0.000 2.458 169 F HA 0.389 4.918 4.527 0.002 0.000 0.336 169 F C 0.346 176.118 175.800 -0.046 0.000 1.114 169 F CA -0.406 57.472 58.000 -0.203 0.000 0.987 169 F CB 1.873 40.544 39.000 -0.548 0.000 1.130 169 F HN 0.370 nan 8.300 nan 0.000 0.458 170 S N 3.406 119.200 115.700 0.157 0.000 2.420 170 S HA 0.663 5.135 4.470 0.004 0.000 0.313 170 S C -1.006 173.706 174.600 0.187 0.000 1.079 170 S CA -0.482 57.824 58.200 0.176 0.000 1.104 170 S CB 0.161 63.471 63.200 0.183 0.000 0.969 170 S HN 0.357 nan 8.310 nan 0.000 0.471 171 V N 5.396 125.397 119.914 0.146 0.000 2.417 171 V HA 0.376 4.499 4.120 0.004 0.000 0.291 171 V C 0.473 176.611 176.094 0.074 0.000 1.024 171 V CA -0.799 61.562 62.300 0.101 0.000 0.861 171 V CB 1.677 33.566 31.823 0.110 0.000 0.985 171 V HN 0.840 nan 8.190 nan 0.000 0.436 172 T N 6.813 121.395 114.554 0.046 0.000 2.799 172 T HA 0.346 4.698 4.350 0.004 0.000 0.296 172 T C 0.160 174.851 174.700 -0.015 0.000 0.947 172 T CA 0.137 62.246 62.100 0.014 0.000 1.141 172 T CB -0.007 68.846 68.868 -0.024 0.000 0.891 172 T HN 0.403 nan 8.240 nan 0.000 0.533 173 L N 4.701 125.924 121.223 -0.001 0.000 2.417 173 L HA 0.369 4.712 4.340 0.004 0.000 0.258 173 L C 1.866 178.735 176.870 -0.002 0.000 1.088 173 L CA -0.635 54.210 54.840 0.009 0.000 0.975 173 L CB 0.167 42.238 42.059 0.021 0.000 1.341 173 L HN 0.673 nan 8.230 nan 0.000 0.431 174 R N 1.194 121.681 120.500 -0.021 0.000 2.223 174 R HA -0.251 4.092 4.340 0.004 0.000 0.229 174 R C 1.087 177.379 176.300 -0.014 0.000 1.105 174 R CA 2.783 58.860 56.100 -0.037 0.000 0.880 174 R CB 0.088 30.346 30.300 -0.070 0.000 0.853 174 R HN 0.568 nan 8.270 nan 0.000 0.429 175 D N -0.508 119.911 120.400 0.033 0.000 2.218 175 D HA -0.095 4.547 4.640 0.004 0.000 0.204 175 D C 1.371 177.690 176.300 0.031 0.000 0.976 175 D CA 1.366 55.390 54.000 0.040 0.000 0.853 175 D CB -0.102 40.755 40.800 0.094 0.000 0.939 175 D HN 0.474 nan 8.370 nan 0.000 0.481 176 A N -0.075 122.760 122.820 0.025 0.000 2.208 176 A HA 0.399 4.722 4.320 0.004 0.000 0.209 176 A C 1.713 179.286 177.584 -0.018 0.000 1.161 176 A CA 0.764 52.808 52.037 0.013 0.000 0.782 176 A CB -0.466 18.544 19.000 0.017 0.000 0.816 176 A HN 0.217 nan 8.150 nan 0.000 0.477 177 G N -0.558 108.221 108.800 -0.034 0.000 2.314 177 G HA2 -0.230 3.732 3.960 0.004 0.000 0.292 177 G HA3 -0.230 3.732 3.960 0.004 0.000 0.292 177 G C -0.151 174.659 174.900 -0.150 0.000 1.059 177 G CA 0.685 45.725 45.100 -0.100 0.000 0.982 177 G HN 0.694 nan 8.290 nan 0.000 0.505 178 Q N -1.319 118.428 119.800 -0.087 0.000 2.544 178 Q HA 0.800 5.142 4.340 0.004 0.000 0.291 178 Q C 0.191 176.173 176.000 -0.031 0.000 1.068 178 Q CA -0.976 54.786 55.803 -0.067 0.000 0.785 178 Q CB 2.339 31.061 28.738 -0.027 0.000 1.481 178 Q HN 0.750 nan 8.270 nan 0.000 0.430 179 I N -2.546 118.021 120.570 -0.005 0.000 2.730 179 I HA 0.939 5.112 4.170 0.004 0.000 0.298 179 I C -1.308 174.840 176.117 0.052 0.000 1.089 179 I CA -1.171 60.150 61.300 0.034 0.000 1.041 179 I CB 2.209 40.241 38.000 0.054 0.000 1.235 179 I HN 0.576 nan 8.210 nan 0.000 0.423 180 A N 6.226 129.088 122.820 0.070 0.000 2.318 180 A HA 0.793 5.115 4.320 0.004 0.000 0.324 180 A C -0.791 176.852 177.584 0.099 0.000 1.170 180 A CA -0.656 51.426 52.037 0.076 0.000 0.810 180 A CB 1.131 20.176 19.000 0.074 0.000 1.198 180 A HN 0.757 nan 8.150 nan 0.000 0.484 181 L N 3.809 125.085 121.223 0.087 0.000 2.262 181 L HA 0.472 4.815 4.340 0.004 0.000 0.288 181 L C -0.749 176.135 176.870 0.022 0.000 1.035 181 L CA -0.036 54.861 54.840 0.094 0.000 0.820 181 L CB 0.681 42.831 42.059 0.152 0.000 1.204 181 L HN 0.565 nan 8.230 nan 0.000 0.424 182 I N 2.224 122.852 120.570 0.097 0.000 2.433 182 I HA 0.220 4.393 4.170 0.004 0.000 0.292 182 I C 0.007 176.207 176.117 0.137 0.000 1.001 182 I CA -0.698 60.672 61.300 0.117 0.000 1.119 182 I CB 2.247 40.411 38.000 0.274 0.000 1.289 182 I HN 0.515 nan 8.210 nan 0.000 0.438 183 D N 4.785 125.205 120.400 0.034 0.000 2.434 183 D HA 0.010 4.652 4.640 0.004 0.000 0.252 183 D C 1.175 177.562 176.300 0.144 0.000 1.185 183 D CA 0.294 54.302 54.000 0.013 0.000 0.886 183 D CB 1.753 42.482 40.800 -0.119 0.000 1.148 183 D HN 0.821 nan 8.370 nan 0.000 0.483 184 G N 2.517 111.453 108.800 0.226 0.000 2.559 184 G HA2 -0.194 3.769 3.960 0.004 0.000 0.216 184 G HA3 -0.194 3.769 3.960 0.004 0.000 0.216 184 G C 1.349 176.347 174.900 0.163 0.000 1.126 184 G CA 0.945 46.271 45.100 0.377 0.000 0.778 184 G HN 0.539 nan 8.290 nan 0.000 0.543 185 S N -0.450 115.175 115.700 -0.125 0.000 2.566 185 S HA -0.031 4.442 4.470 0.004 0.000 0.234 185 S C 2.158 176.274 174.600 -0.806 0.000 1.075 185 S CA 1.219 59.217 58.200 -0.338 0.000 0.926 185 S CB -0.201 62.906 63.200 -0.155 0.000 0.811 185 S HN 0.354 nan 8.310 nan 0.000 0.518 186 T N -2.662 111.514 114.554 -0.629 0.000 3.037 186 T HA 0.170 4.523 4.350 0.004 0.000 0.251 186 T C 0.382 174.700 174.700 -0.636 0.000 1.079 186 T CA 0.292 62.033 62.100 -0.599 0.000 1.067 186 T CB -0.722 67.981 68.868 -0.275 0.000 0.948 186 T HN 0.360 nan 8.240 nan 0.000 0.496 187 Y N 0.551 120.774 120.300 -0.129 0.000 4.798 187 Y HA -0.183 4.368 4.550 0.000 0.000 0.237 187 Y C 0.159 176.001 175.900 -0.097 0.000 1.017 187 Y CA -0.296 57.708 58.100 -0.160 0.000 2.010 187 Y CB -2.978 35.204 38.460 -0.462 0.000 1.582 187 Y HN 0.481 nan 8.280 nan 0.000 0.621 188 E N 1.032 121.209 120.200 -0.039 0.000 2.316 188 E HA 0.359 4.712 4.350 0.004 0.000 0.275 188 E C 0.265 176.831 176.600 -0.058 0.000 1.029 188 E CA -0.450 55.919 56.400 -0.052 0.000 0.871 188 E CB 0.713 30.347 29.700 -0.111 0.000 1.022 188 E HN 0.246 nan 8.360 nan 0.000 0.418 189 I N 4.820 125.368 120.570 -0.037 0.000 2.406 189 I HA -0.047 4.126 4.170 0.004 0.000 0.293 189 I C 1.304 177.344 176.117 -0.128 0.000 1.101 189 I CA -0.200 61.074 61.300 -0.043 0.000 1.334 189 I CB 0.397 38.397 38.000 -0.000 0.000 1.421 189 I HN 0.363 nan 8.210 nan 0.000 0.513 190 K N 3.084 123.325 120.400 -0.264 0.000 2.155 190 K HA 0.021 4.344 4.320 0.004 0.000 0.203 190 K C 0.815 177.283 176.600 -0.221 0.000 1.052 190 K CA 0.753 56.740 56.287 -0.501 0.000 0.948 190 K CB -0.060 31.664 32.500 -1.294 0.000 0.728 190 K HN 0.659 nan 8.250 nan 0.000 0.448 191 T N -0.930 113.578 114.554 -0.077 0.000 2.907 191 T HA 0.336 4.689 4.350 0.004 0.000 0.344 191 T C -1.969 172.770 174.700 0.064 0.000 1.675 191 T CA -0.690 61.450 62.100 0.067 0.000 1.076 191 T CB 1.334 70.340 68.868 0.230 0.000 1.483 191 T HN -0.243 nan 8.240 nan 0.000 0.487 192 V N 4.754 124.706 119.914 0.062 0.000 2.444 192 V HA 0.582 4.705 4.120 0.004 0.000 0.294 192 V C -0.375 175.747 176.094 0.046 0.000 1.022 192 V CA -0.690 61.639 62.300 0.049 0.000 0.850 192 V CB 1.383 33.226 31.823 0.034 0.000 0.992 192 V HN 0.762 nan 8.190 nan 0.000 0.426 193 L N 4.101 125.348 121.223 0.040 0.000 2.317 193 L HA 0.617 4.959 4.340 0.004 0.000 0.281 193 L C -0.529 176.328 176.870 -0.020 0.000 1.024 193 L CA -0.783 54.070 54.840 0.021 0.000 0.810 193 L CB 1.861 43.943 42.059 0.037 0.000 1.240 193 L HN 0.508 nan 8.230 nan 0.000 0.427 194 D N 0.724 121.103 120.400 -0.036 0.000 2.256 194 D HA 0.233 4.875 4.640 0.004 0.000 0.250 194 D C 0.879 177.098 176.300 -0.135 0.000 1.093 194 D CA -0.049 53.905 54.000 -0.078 0.000 0.882 194 D CB 2.031 42.799 40.800 -0.053 0.000 1.185 194 D HN 0.673 nan 8.370 nan 0.000 0.437 195 T N -2.436 111.951 114.554 -0.278 0.000 2.958 195 T HA 0.301 4.653 4.350 0.004 0.000 0.256 195 T C 1.395 175.740 174.700 -0.593 0.000 0.983 195 T CA 0.277 62.054 62.100 -0.538 0.000 0.924 195 T CB 0.420 68.717 68.868 -0.952 0.000 1.136 195 T HN 0.564 nan 8.240 nan 0.000 0.506 196 G N 1.858 110.458 108.800 -0.333 0.000 2.160 196 G HA2 -0.163 3.800 3.960 0.004 0.000 0.251 196 G HA3 -0.163 3.800 3.960 0.004 0.000 0.251 196 G C -0.093 174.812 174.900 0.008 0.000 1.008 196 G CA 0.597 45.633 45.100 -0.106 0.000 0.724 196 G HN 1.336 nan 8.290 nan 0.000 0.514 197 Y N -4.330 115.982 120.300 0.020 0.000 2.573 197 Y HA 0.702 5.255 4.550 0.005 0.000 0.328 197 Y C -0.216 175.684 175.900 -0.001 0.000 1.170 197 Y CA -2.002 56.104 58.100 0.009 0.000 1.078 197 Y CB 0.285 38.751 38.460 0.010 0.000 1.341 197 Y HN 1.133 nan 8.280 nan 0.000 0.459 198 A N 2.497 125.435 122.820 0.197 0.000 2.515 198 A HA 0.489 4.812 4.320 0.004 0.000 0.263 198 A C -0.249 177.472 177.584 0.228 0.000 1.096 198 A CA -0.198 51.902 52.037 0.104 0.000 0.769 198 A CB -0.491 18.500 19.000 -0.015 0.000 1.040 198 A HN 0.710 nan 8.150 nan 0.000 0.505 199 V N 3.317 123.326 119.914 0.159 0.000 2.583 199 V HA 0.084 4.206 4.120 0.004 0.000 0.287 199 V C 1.278 177.448 176.094 0.126 0.000 1.051 199 V CA 0.323 62.748 62.300 0.207 0.000 1.010 199 V CB 0.965 32.861 31.823 0.123 0.000 0.988 199 V HN 1.117 nan 8.190 nan 0.000 0.478 200 H N 4.142 123.251 119.070 0.064 0.000 2.406 200 H HA 0.416 4.975 4.556 0.005 0.000 0.304 200 H C 0.411 175.796 175.328 0.096 0.000 1.042 200 H CA 1.267 57.345 56.048 0.050 0.000 1.360 200 H CB 0.498 30.266 29.762 0.009 0.000 1.448 200 H HN 0.643 nan 8.280 nan 0.000 0.553 201 I N -2.887 117.729 120.570 0.076 0.000 3.102 201 I HA 0.537 4.710 4.170 0.004 0.000 0.310 201 I C -1.143 174.871 176.117 -0.172 0.000 1.246 201 I CA -1.057 60.188 61.300 -0.092 0.000 0.979 201 I CB 2.708 40.572 38.000 -0.227 0.000 1.267 201 I HN -0.220 nan 8.210 nan 0.000 0.451 202 S N 2.547 117.968 115.700 -0.465 0.000 2.482 202 S HA 0.704 5.177 4.470 0.004 0.000 0.303 202 S C -0.637 173.725 174.600 -0.397 0.000 1.091 202 S CA -0.795 57.262 58.200 -0.237 0.000 1.057 202 S CB 1.349 64.558 63.200 0.015 0.000 1.031 202 S HN 0.447 nan 8.310 nan 0.000 0.485 203 R N 1.746 122.176 120.500 -0.117 0.000 2.795 203 R HA 0.547 4.890 4.340 0.004 0.000 0.275 203 R C -1.456 174.910 176.300 0.110 0.000 0.981 203 R CA -0.799 55.259 56.100 -0.070 0.000 0.917 203 R CB 1.307 31.549 30.300 -0.096 0.000 1.202 203 R HN 0.423 nan 8.270 nan 0.000 0.469 204 L N 1.319 122.600 121.223 0.096 0.000 2.334 204 L HA 0.408 4.751 4.340 0.004 0.000 0.273 204 L C 0.887 177.855 176.870 0.164 0.000 1.013 204 L CA -0.443 54.492 54.840 0.158 0.000 0.816 204 L CB 1.830 43.938 42.059 0.081 0.000 1.278 204 L HN 0.795 nan 8.230 nan 0.000 0.431 205 S N 1.039 116.894 115.700 0.258 0.000 2.589 205 S HA 0.234 4.706 4.470 0.004 0.000 0.265 205 S C 1.275 175.913 174.600 0.064 0.000 1.342 205 S CA 0.114 58.433 58.200 0.200 0.000 1.005 205 S CB 0.997 64.394 63.200 0.328 0.000 0.909 205 S HN 0.715 nan 8.310 nan 0.000 0.555 206 A N 1.541 124.371 122.820 0.017 0.000 2.024 206 A HA -0.051 4.272 4.320 0.004 0.000 0.220 206 A C 2.389 179.954 177.584 -0.032 0.000 1.164 206 A CA 1.811 53.827 52.037 -0.035 0.000 0.643 206 A CB -1.421 17.546 19.000 -0.056 0.000 0.806 206 A HN 1.341 nan 8.150 nan 0.000 0.451 207 S N -2.293 113.396 115.700 -0.019 0.000 2.496 207 S HA 0.348 4.821 4.470 0.004 0.000 0.224 207 S C 1.544 176.135 174.600 -0.016 0.000 0.996 207 S CA 1.158 59.342 58.200 -0.026 0.000 0.927 207 S CB -0.242 62.915 63.200 -0.072 0.000 0.774 207 S HN 1.907 nan 8.310 nan 0.000 0.524 208 G N 1.765 110.553 108.800 -0.021 0.000 2.176 208 G HA2 -0.340 3.623 3.960 0.004 0.000 0.253 208 G HA3 -0.340 3.623 3.960 0.004 0.000 0.253 208 G C 0.837 175.696 174.900 -0.069 0.000 0.979 208 G CA 0.444 45.545 45.100 0.003 0.000 0.641 208 G HN 0.597 nan 8.290 nan 0.000 0.530 209 R N -0.849 119.488 120.500 -0.270 0.000 2.075 209 R HA 0.177 4.520 4.340 0.004 0.000 0.226 209 R C 0.246 176.169 176.300 -0.628 0.000 1.114 209 R CA 0.763 56.456 56.100 -0.680 0.000 0.972 209 R CB -0.013 29.444 30.300 -1.405 0.000 0.869 209 R HN 0.356 nan 8.270 nan 0.000 0.437 210 Y N 0.701 120.883 120.300 -0.197 0.000 2.328 210 Y HA 0.310 4.863 4.550 0.005 0.000 0.337 210 Y C -0.456 175.344 175.900 -0.167 0.000 1.008 210 Y CA -1.255 56.704 58.100 -0.236 0.000 1.129 210 Y CB 1.557 39.849 38.460 -0.281 0.000 1.185 210 Y HN -0.011 nan 8.280 nan 0.000 0.476 211 L N 4.944 126.125 121.223 -0.071 0.000 2.272 211 L HA 0.606 4.949 4.340 0.004 0.000 0.289 211 L C -1.716 175.042 176.870 -0.188 0.000 1.032 211 L CA -0.559 54.269 54.840 -0.021 0.000 0.810 211 L CB -0.097 41.976 42.059 0.023 0.000 1.205 211 L HN 0.365 nan 8.230 nan 0.000 0.422 212 F N 4.989 124.959 119.950 0.033 0.000 2.469 212 F HA 0.687 5.216 4.527 0.004 0.000 0.332 212 F C 0.038 175.841 175.800 0.004 0.000 1.103 212 F CA -0.664 57.344 58.000 0.014 0.000 0.979 212 F CB 2.051 41.038 39.000 -0.022 0.000 1.137 212 F HN 0.399 nan 8.300 nan 0.000 0.463 213 V N 1.838 121.870 119.914 0.196 0.000 2.735 213 V HA 0.744 4.867 4.120 0.004 0.000 0.310 213 V C -1.285 174.914 176.094 0.175 0.000 1.061 213 V CA -0.936 61.459 62.300 0.157 0.000 0.913 213 V CB 1.948 33.863 31.823 0.154 0.000 1.005 213 V HN 0.638 nan 8.190 nan 0.000 0.428 214 I N 3.378 124.023 120.570 0.125 0.000 2.436 214 I HA 0.876 5.049 4.170 0.004 0.000 0.289 214 I C 0.543 176.706 176.117 0.076 0.000 1.010 214 I CA -0.014 61.314 61.300 0.047 0.000 1.098 214 I CB 1.368 39.349 38.000 -0.031 0.000 1.266 214 I HN 1.032 nan 8.210 nan 0.000 0.434 215 G N 5.980 114.703 108.800 -0.127 0.000 2.448 215 G HA2 0.318 4.281 3.960 0.004 0.000 0.285 215 G HA3 0.318 4.281 3.960 0.004 0.000 0.285 215 G C 0.453 175.239 174.900 -0.190 0.000 1.176 215 G CA -0.613 44.393 45.100 -0.156 0.000 0.852 215 G HN 0.732 nan 8.290 nan 0.000 0.530 216 R N 0.039 120.500 120.500 -0.066 0.000 2.193 216 R HA -0.091 4.252 4.340 0.004 0.000 0.229 216 R C 1.444 177.649 176.300 -0.157 0.000 1.110 216 R CA 1.429 57.453 56.100 -0.127 0.000 0.988 216 R CB 0.120 30.372 30.300 -0.080 0.000 0.871 216 R HN 0.699 nan 8.270 nan 0.000 0.458 217 D N -0.828 119.465 120.400 -0.177 0.000 2.336 217 D HA 0.016 4.659 4.640 0.004 0.000 0.229 217 D C 1.078 177.227 176.300 -0.252 0.000 1.061 217 D CA 0.807 54.708 54.000 -0.166 0.000 0.875 217 D CB 0.206 40.937 40.800 -0.115 0.000 0.904 217 D HN 0.274 nan 8.370 nan 0.000 0.525 218 G N 0.020 108.635 108.800 -0.308 0.000 2.157 218 G HA2 -0.249 3.714 3.960 0.004 0.000 0.239 218 G HA3 -0.249 3.714 3.960 0.004 0.000 0.239 218 G C 0.165 174.861 174.900 -0.340 0.000 0.982 218 G CA -0.161 44.749 45.100 -0.316 0.000 0.650 218 G HN 0.334 nan 8.290 nan 0.000 0.527 219 K N 0.777 120.878 120.400 -0.500 0.000 2.234 219 K HA 0.583 4.906 4.320 0.004 0.000 0.282 219 K C 0.009 176.406 176.600 -0.340 0.000 1.039 219 K CA -0.243 55.754 56.287 -0.483 0.000 0.928 219 K CB 1.582 33.587 32.500 -0.825 0.000 1.039 219 K HN 0.108 nan 8.250 nan 0.000 0.470 220 V N 4.505 124.378 119.914 -0.069 0.000 2.459 220 V HA 0.355 4.478 4.120 0.004 0.000 0.295 220 V C -0.005 176.188 176.094 0.164 0.000 1.029 220 V CA -0.888 61.450 62.300 0.063 0.000 0.874 220 V CB 1.663 33.523 31.823 0.062 0.000 0.985 220 V HN 0.703 nan 8.190 nan 0.000 0.438 221 N N 4.891 123.716 118.700 0.208 0.000 2.258 221 N HA 0.661 5.404 4.740 0.004 0.000 0.299 221 N C -0.944 174.597 175.510 0.052 0.000 1.047 221 N CA -0.590 52.559 53.050 0.165 0.000 0.814 221 N CB 2.508 41.108 38.487 0.189 0.000 1.413 221 N HN 0.772 nan 8.380 nan 0.000 0.478 222 M N 1.438 121.001 119.600 -0.061 0.000 2.311 222 M HA 0.599 5.082 4.480 0.004 0.000 0.325 222 M C -1.658 174.525 176.300 -0.195 0.000 1.061 222 M CA -0.547 54.538 55.300 -0.358 0.000 0.957 222 M CB 1.284 33.508 32.600 -0.626 0.000 1.646 222 M HN 0.312 nan 8.290 nan 0.000 0.434 223 I N 2.598 123.060 120.570 -0.179 0.000 2.433 223 I HA 0.302 4.475 4.170 0.004 0.000 0.292 223 I C -0.758 175.377 176.117 0.029 0.000 1.001 223 I CA -0.484 60.794 61.300 -0.036 0.000 1.119 223 I CB 1.878 39.876 38.000 -0.003 0.000 1.289 223 I HN 0.705 nan 8.210 nan 0.000 0.438 224 D N 6.549 126.990 120.400 0.067 0.000 2.411 224 D HA 0.218 4.861 4.640 0.004 0.000 0.225 224 D C 0.788 177.050 176.300 -0.063 0.000 1.156 224 D CA -0.073 53.945 54.000 0.029 0.000 0.874 224 D CB 1.006 41.868 40.800 0.104 0.000 1.034 224 D HN 0.445 nan 8.370 nan 0.000 0.502 225 L N 2.740 123.892 121.223 -0.119 0.000 2.549 225 L HA -0.041 4.301 4.340 0.004 0.000 0.229 225 L C 1.221 178.119 176.870 0.048 0.000 1.158 225 L CA 0.255 55.071 54.840 -0.041 0.000 0.842 225 L CB -0.073 41.998 42.059 0.021 0.000 0.952 225 L HN 0.495 nan 8.230 nan 0.000 0.452 226 W N -0.460 120.696 121.300 -0.240 0.000 2.770 226 W HA 0.126 4.789 4.660 0.004 0.000 0.256 226 W C 1.143 177.528 176.519 -0.224 0.000 1.291 226 W CA -0.775 56.434 57.345 -0.227 0.000 1.396 226 W CB -0.426 28.914 29.460 -0.200 0.000 1.114 226 W HN 0.017 nan 8.180 nan 0.000 0.637 227 M N 0.916 120.518 119.600 0.003 0.000 2.252 227 M HA -0.057 4.426 4.480 0.004 0.000 0.333 227 M C 2.005 178.199 176.300 -0.178 0.000 1.111 227 M CA 0.489 55.753 55.300 -0.060 0.000 1.140 227 M CB 0.754 33.328 32.600 -0.044 0.000 1.538 227 M HN -0.150 nan 8.290 nan 0.000 0.448 228 K N 1.807 122.126 120.400 -0.136 0.000 2.074 228 K HA -0.133 4.189 4.320 0.004 0.000 0.209 228 K C -0.201 176.287 176.600 -0.187 0.000 1.048 228 K CA 1.527 57.718 56.287 -0.160 0.000 0.926 228 K CB 0.260 32.713 32.500 -0.079 0.000 0.713 228 K HN 0.629 nan 8.250 nan 0.000 0.444 229 E N 1.270 121.402 120.200 -0.115 0.000 2.346 229 E HA 0.238 4.591 4.350 0.004 0.000 0.239 229 E C -2.566 173.997 176.600 -0.062 0.000 0.943 229 E CA -2.186 54.181 56.400 -0.056 0.000 0.751 229 E CB 1.825 31.533 29.700 0.013 0.000 1.241 229 E HN 0.112 nan 8.360 nan 0.000 0.423 230 P HA -0.056 nan 4.420 nan 0.000 0.262 230 P C -0.407 176.909 177.300 0.027 0.000 1.182 230 P CA 0.492 63.556 63.100 -0.060 0.000 0.761 230 P CB 0.877 32.530 31.700 -0.078 0.000 0.795 231 T N 1.349 115.917 114.554 0.024 0.000 2.762 231 T HA 0.335 4.688 4.350 0.004 0.000 0.301 231 T C -0.884 173.840 174.700 0.042 0.000 1.299 231 T CA -0.505 61.614 62.100 0.033 0.000 1.005 231 T CB 0.656 69.535 68.868 0.017 0.000 1.377 231 T HN 0.094 nan 8.240 nan 0.000 0.504 232 T N 2.344 116.929 114.554 0.052 0.000 2.784 232 T HA 0.243 4.595 4.350 0.004 0.000 0.291 232 T C 1.662 176.462 174.700 0.167 0.000 0.942 232 T CA 0.203 62.363 62.100 0.100 0.000 1.161 232 T CB 0.427 69.380 68.868 0.142 0.000 0.885 232 T HN 0.619 nan 8.240 nan 0.000 0.534 233 V N 0.945 120.922 119.914 0.105 0.000 3.506 233 V HA 0.675 4.797 4.120 0.004 0.000 0.263 233 V C 0.650 176.759 176.094 0.024 0.000 1.203 233 V CA 0.407 62.763 62.300 0.093 0.000 1.133 233 V CB -0.789 31.059 31.823 0.042 0.000 0.802 233 V HN 0.926 nan 8.190 nan 0.000 0.459 234 A N 0.683 123.504 122.820 0.001 0.000 2.605 234 A HA 0.760 5.082 4.320 0.004 0.000 0.294 234 A C -0.910 176.678 177.584 0.008 0.000 1.062 234 A CA -0.235 51.743 52.037 -0.099 0.000 0.682 234 A CB 1.438 20.436 19.000 -0.004 0.000 1.278 234 A HN 0.670 nan 8.150 nan 0.000 0.410 235 E N 0.709 120.915 120.200 0.011 0.000 2.413 235 E HA 0.856 5.209 4.350 0.004 0.000 0.277 235 E C -1.349 175.374 176.600 0.204 0.000 0.958 235 E CA -0.768 55.713 56.400 0.135 0.000 0.779 235 E CB 2.206 32.021 29.700 0.193 0.000 1.278 235 E HN 1.039 nan 8.360 nan 0.000 0.456 236 I N 0.090 120.769 120.570 0.183 0.000 2.882 236 I HA 0.343 4.516 4.170 0.004 0.000 0.298 236 I C -2.046 174.130 176.117 0.099 0.000 1.462 236 I CA -0.745 60.669 61.300 0.189 0.000 1.000 236 I CB 2.220 40.323 38.000 0.171 0.000 1.340 236 I HN 0.660 nan 8.210 nan 0.000 0.462 237 K N 5.479 125.950 120.400 0.120 0.000 2.206 237 K HA 0.505 4.828 4.320 0.004 0.000 0.264 237 K C -0.046 176.565 176.600 0.018 0.000 0.967 237 K CA -0.502 55.789 56.287 0.007 0.000 0.844 237 K CB 1.254 33.785 32.500 0.052 0.000 1.099 237 K HN 0.584 nan 8.250 nan 0.000 0.441 238 I N -0.033 120.435 120.570 -0.170 0.000 4.154 238 I HA 0.471 4.644 4.170 0.004 0.000 0.334 238 I C 0.284 176.234 176.117 -0.278 0.000 1.371 238 I CA -0.261 60.971 61.300 -0.114 0.000 1.110 238 I CB 1.106 39.053 38.000 -0.089 0.000 1.085 238 I HN 0.647 nan 8.210 nan 0.000 0.398 239 G N -0.154 108.229 108.800 -0.695 0.000 2.325 239 G HA2 0.334 4.297 3.960 0.004 0.000 0.295 239 G HA3 0.334 4.297 3.960 0.004 0.000 0.295 239 G C -0.353 174.173 174.900 -0.624 0.000 1.274 239 G CA 0.123 44.845 45.100 -0.630 0.000 0.857 239 G HN -0.145 nan 8.290 nan 0.000 0.499 240 S N -0.336 115.231 115.700 -0.222 0.000 2.497 240 S HA 0.325 4.798 4.470 0.004 0.000 0.221 240 S C 0.085 174.678 174.600 -0.013 0.000 1.037 240 S CA 0.437 58.601 58.200 -0.059 0.000 0.920 240 S CB 0.324 63.636 63.200 0.186 0.000 0.800 240 S HN 0.453 nan 8.310 nan 0.000 0.505 241 E N 0.594 120.803 120.200 0.015 0.000 2.274 241 E HA 0.701 5.054 4.350 0.004 0.000 0.269 241 E C -1.138 175.383 176.600 -0.131 0.000 0.891 241 E CA -0.274 56.123 56.400 -0.005 0.000 0.784 241 E CB 2.108 31.911 29.700 0.171 0.000 1.225 241 E HN 0.226 nan 8.360 nan 0.000 0.412 242 A N 2.484 125.131 122.820 -0.288 0.000 2.572 242 A HA 0.734 5.057 4.320 0.004 0.000 0.295 242 A C -0.093 177.198 177.584 -0.488 0.000 1.072 242 A CA -0.582 51.224 52.037 -0.384 0.000 0.691 242 A CB 1.430 20.275 19.000 -0.257 0.000 1.291 242 A HN 0.428 nan 8.150 nan 0.000 0.404 243 R N -0.042 120.144 120.500 -0.523 0.000 2.555 243 R HA 0.201 4.544 4.340 0.004 0.000 0.312 243 R C -0.042 176.153 176.300 -0.175 0.000 0.938 243 R CA 0.871 56.711 56.100 -0.434 0.000 1.112 243 R CB 0.379 30.282 30.300 -0.661 0.000 1.535 243 R HN 0.886 nan 8.270 nan 0.000 0.525 244 S N 0.029 115.627 115.700 -0.171 0.000 2.570 244 S HA 0.797 5.270 4.470 0.004 0.000 0.286 244 S C -0.401 174.111 174.600 -0.147 0.000 1.099 244 S CA -0.736 57.394 58.200 -0.117 0.000 0.913 244 S CB 2.554 65.689 63.200 -0.109 0.000 1.085 244 S HN 0.161 nan 8.310 nan 0.000 0.480 245 I N 0.496 120.972 120.570 -0.156 0.000 2.908 245 I HA 0.753 4.926 4.170 0.004 0.000 0.300 245 I C -2.048 173.928 176.117 -0.236 0.000 1.385 245 I CA -0.214 60.961 61.300 -0.209 0.000 1.004 245 I CB 2.192 40.103 38.000 -0.148 0.000 1.309 245 I HN 0.918 nan 8.210 nan 0.000 0.449 246 E N 2.824 122.822 120.200 -0.336 0.000 2.423 246 E HA 0.596 4.949 4.350 0.004 0.000 0.280 246 E C -1.534 174.860 176.600 -0.343 0.000 1.030 246 E CA -0.384 55.849 56.400 -0.279 0.000 0.812 246 E CB 2.004 31.581 29.700 -0.204 0.000 1.313 246 E HN 0.639 nan 8.360 nan 0.000 0.456 247 T N -0.895 113.565 114.554 -0.157 0.000 2.940 247 T HA 0.675 5.027 4.350 0.004 0.000 0.288 247 T C -0.228 174.577 174.700 0.174 0.000 1.033 247 T CA -0.550 61.488 62.100 -0.103 0.000 1.033 247 T CB 1.094 69.865 68.868 -0.162 0.000 1.079 247 T HN 0.539 nan 8.240 nan 0.000 0.496 248 S N 0.812 116.565 115.700 0.089 0.000 2.516 248 S HA 0.291 4.764 4.470 0.004 0.000 0.282 248 S C 0.253 174.816 174.600 -0.061 0.000 1.286 248 S CA -0.760 57.352 58.200 -0.147 0.000 1.066 248 S CB 0.446 63.376 63.200 -0.450 0.000 0.884 248 S HN 0.825 nan 8.310 nan 0.000 0.491 249 K N 0.730 121.081 120.400 -0.081 0.000 2.447 249 K HA 0.219 4.542 4.320 0.004 0.000 0.205 249 K C -0.112 176.361 176.600 -0.211 0.000 1.059 249 K CA -0.344 55.827 56.287 -0.193 0.000 1.065 249 K CB 0.407 32.692 32.500 -0.358 0.000 0.885 249 K HN 0.612 nan 8.250 nan 0.000 0.545 250 M N 2.434 122.018 119.600 -0.025 0.000 2.217 250 M HA 0.060 4.543 4.480 0.004 0.000 0.354 250 M C 0.017 176.386 176.300 0.115 0.000 1.225 250 M CA -0.130 55.182 55.300 0.020 0.000 1.137 250 M CB 0.631 33.253 32.600 0.037 0.000 1.576 250 M HN 0.032 nan 8.290 nan 0.000 0.461 251 E N 3.269 123.491 120.200 0.038 0.000 2.465 251 E HA 0.253 4.605 4.350 0.004 0.000 0.260 251 E C 0.810 177.462 176.600 0.086 0.000 0.980 251 E CA 1.216 57.633 56.400 0.028 0.000 0.927 251 E CB 0.025 29.715 29.700 -0.015 0.000 0.934 251 E HN 0.995 nan 8.360 nan 0.000 0.459 252 G N 3.905 112.698 108.800 -0.011 0.000 2.213 252 G HA2 -0.256 3.707 3.960 0.004 0.000 0.236 252 G HA3 -0.256 3.707 3.960 0.004 0.000 0.236 252 G C 0.072 174.742 174.900 -0.383 0.000 0.991 252 G CA 0.234 45.229 45.100 -0.174 0.000 0.629 252 G HN 0.655 nan 8.290 nan 0.000 0.517 253 W N 1.772 123.058 121.300 -0.023 0.000 2.771 253 W HA 0.632 5.294 4.660 0.004 0.000 0.412 253 W C 0.353 176.820 176.519 -0.088 0.000 0.965 253 W CA -0.572 56.761 57.345 -0.020 0.000 2.045 253 W CB 0.519 30.053 29.460 0.123 0.000 1.176 253 W HN 0.133 nan 8.180 nan 0.000 0.634 254 E N 1.051 121.270 120.200 0.032 0.000 2.465 254 E HA 0.004 4.356 4.350 0.004 0.000 0.260 254 E C 0.488 177.075 176.600 -0.020 0.000 0.980 254 E CA 1.025 57.423 56.400 -0.004 0.000 0.927 254 E CB 0.111 29.794 29.700 -0.027 0.000 0.934 254 E HN 0.033 nan 8.360 nan 0.000 0.459 255 D N 1.856 122.258 120.400 0.002 0.000 3.059 255 D HA -0.211 4.432 4.640 0.004 0.000 0.213 255 D C 0.727 176.989 176.300 -0.065 0.000 1.144 255 D CA 0.938 54.955 54.000 0.027 0.000 0.975 255 D CB -0.415 40.427 40.800 0.070 0.000 1.125 255 D HN 0.377 nan 8.370 nan 0.000 0.412 256 K N -0.945 119.374 120.400 -0.134 0.000 2.076 256 K HA 0.016 4.339 4.320 0.004 0.000 0.204 256 K C 0.653 176.882 176.600 -0.617 0.000 1.051 256 K CA 1.219 57.290 56.287 -0.358 0.000 0.949 256 K CB 0.153 32.497 32.500 -0.259 0.000 0.726 256 K HN 0.337 nan 8.250 nan 0.000 0.443 257 Y N -1.449 118.786 120.300 -0.108 0.000 2.615 257 Y HA 0.543 5.095 4.550 0.004 0.000 0.341 257 Y C -0.563 175.247 175.900 -0.151 0.000 1.089 257 Y CA -1.570 56.458 58.100 -0.121 0.000 1.049 257 Y CB 1.880 40.244 38.460 -0.161 0.000 1.296 257 Y HN -0.080 nan 8.280 nan 0.000 0.470 258 A N 1.654 124.453 122.820 -0.036 0.000 2.454 258 A HA 0.868 5.191 4.320 0.004 0.000 0.302 258 A C -1.835 175.504 177.584 -0.407 0.000 1.079 258 A CA -0.771 51.029 52.037 -0.394 0.000 0.731 258 A CB 1.664 20.227 19.000 -0.729 0.000 1.299 258 A HN 0.755 nan 8.150 nan 0.000 0.413 259 I N 0.557 120.733 120.570 -0.656 0.000 2.619 259 I HA 0.737 4.910 4.170 0.004 0.000 0.292 259 I C -0.405 175.445 176.117 -0.444 0.000 1.100 259 I CA -0.678 60.234 61.300 -0.646 0.000 1.043 259 I CB 1.908 39.166 38.000 -1.237 0.000 1.239 259 I HN 0.909 nan 8.210 nan 0.000 0.420 260 A N 4.707 127.365 122.820 -0.270 0.000 2.374 260 A HA 0.887 5.209 4.320 0.004 0.000 0.317 260 A C -0.487 177.017 177.584 -0.133 0.000 1.094 260 A CA -0.455 51.464 52.037 -0.197 0.000 0.765 260 A CB 1.558 20.468 19.000 -0.151 0.000 1.268 260 A HN 0.854 nan 8.150 nan 0.000 0.438 261 G N -0.088 108.634 108.800 -0.131 0.000 2.461 261 G HA2 0.714 4.676 3.960 0.004 0.000 0.323 261 G HA3 0.714 4.676 3.960 0.004 0.000 0.323 261 G C -0.419 174.426 174.900 -0.093 0.000 1.229 261 G CA 0.176 45.233 45.100 -0.072 0.000 0.941 261 G HN 1.434 nan 8.290 nan 0.000 0.477 262 A N 1.390 124.184 122.820 -0.042 0.000 2.356 262 A HA 0.715 5.038 4.320 0.004 0.000 0.323 262 A C -0.090 177.566 177.584 0.121 0.000 1.119 262 A CA -0.660 51.348 52.037 -0.047 0.000 0.790 262 A CB 1.205 20.154 19.000 -0.084 0.000 1.273 262 A HN 0.630 nan 8.150 nan 0.000 0.452 263 Y N -0.257 120.034 120.300 -0.016 0.000 2.262 263 Y HA 0.146 4.698 4.550 0.004 0.000 0.295 263 Y C 0.647 176.607 175.900 0.099 0.000 1.121 263 Y CA 0.125 58.251 58.100 0.043 0.000 1.144 263 Y CB 0.204 38.702 38.460 0.064 0.000 1.043 263 Y HN 0.679 nan 8.280 nan 0.000 0.528 264 W N 2.118 123.499 121.300 0.135 0.000 2.968 264 W HA 0.332 4.995 4.660 0.004 0.000 0.337 264 W C -3.149 173.388 176.519 0.030 0.000 1.060 264 W CA -2.326 55.060 57.345 0.068 0.000 1.240 264 W CB 2.134 31.624 29.460 0.050 0.000 1.370 264 W HN -0.129 nan 8.180 nan 0.000 0.459 265 P HA 0.182 nan 4.420 nan 0.000 0.274 265 P C -2.569 174.369 177.300 -0.603 0.000 1.246 265 P CA -1.056 61.278 63.100 -1.277 0.000 0.795 265 P CB 0.322 31.580 31.700 -0.737 0.000 1.006 266 P HA 0.107 nan 4.420 nan 0.000 0.271 266 P C -0.789 176.400 177.300 -0.185 0.000 1.380 266 P CA 0.430 63.392 63.100 -0.230 0.000 0.992 266 P CB -0.263 31.329 31.700 -0.181 0.000 1.230 267 Q N 2.808 122.532 119.800 -0.127 0.000 2.702 267 Q HA 0.478 4.820 4.340 0.004 0.000 0.289 267 Q C -1.636 174.336 176.000 -0.046 0.000 0.923 267 Q CA -1.090 54.630 55.803 -0.139 0.000 0.787 267 Q CB 1.153 29.774 28.738 -0.195 0.000 1.476 267 Q HN 0.302 nan 8.270 nan 0.000 0.402 268 Y N -1.596 118.638 120.300 -0.110 0.000 2.536 268 Y HA 0.867 5.420 4.550 0.005 0.000 0.347 268 Y C -1.389 174.430 175.900 -0.135 0.000 1.000 268 Y CA -1.228 56.793 58.100 -0.133 0.000 1.051 268 Y CB 1.912 40.286 38.460 -0.143 0.000 1.259 268 Y HN 0.434 nan 8.280 nan 0.000 0.468 269 V N 4.345 124.277 119.914 0.031 0.000 2.577 269 V HA 0.404 4.526 4.120 0.004 0.000 0.303 269 V C -0.386 175.671 176.094 -0.062 0.000 1.042 269 V CA -0.923 61.341 62.300 -0.059 0.000 0.872 269 V CB 1.666 33.437 31.823 -0.086 0.000 0.998 269 V HN 0.783 nan 8.190 nan 0.000 0.423 270 I N 5.403 125.936 120.570 -0.062 0.000 2.331 270 I HA 0.502 4.675 4.170 0.004 0.000 0.292 270 I C -0.142 175.921 176.117 -0.091 0.000 0.998 270 I CA -0.064 61.176 61.300 -0.099 0.000 1.267 270 I CB 1.421 39.363 38.000 -0.097 0.000 1.386 270 I HN 0.488 nan 8.210 nan 0.000 0.476 271 M N 4.698 124.264 119.600 -0.057 0.000 2.602 271 M HA 0.311 4.793 4.480 0.004 0.000 0.312 271 M C -0.291 176.078 176.300 0.114 0.000 1.181 271 M CA -0.784 54.495 55.300 -0.034 0.000 0.910 271 M CB 1.798 34.348 32.600 -0.083 0.000 1.723 271 M HN 0.448 nan 8.290 nan 0.000 0.459 272 D N 1.215 121.650 120.400 0.059 0.000 2.458 272 D HA 0.001 4.643 4.640 0.004 0.000 0.243 272 D C 0.873 177.178 176.300 0.009 0.000 1.146 272 D CA 0.453 54.482 54.000 0.048 0.000 0.877 272 D CB 1.366 42.161 40.800 -0.009 0.000 1.176 272 D HN 0.857 nan 8.370 nan 0.000 0.461 273 G N 3.469 112.232 108.800 -0.061 0.000 2.559 273 G HA2 -0.172 3.790 3.960 0.004 0.000 0.216 273 G HA3 -0.172 3.790 3.960 0.004 0.000 0.216 273 G C 1.173 176.040 174.900 -0.055 0.000 1.126 273 G CA 0.285 45.378 45.100 -0.011 0.000 0.778 273 G HN 0.607 nan 8.290 nan 0.000 0.543 274 E N -0.698 119.426 120.200 -0.127 0.000 2.372 274 E HA -0.010 4.343 4.350 0.004 0.000 0.201 274 E C 2.285 178.787 176.600 -0.162 0.000 0.938 274 E CA 1.180 57.435 56.400 -0.242 0.000 0.944 274 E CB 0.448 30.066 29.700 -0.136 0.000 0.937 274 E HN 0.523 nan 8.360 nan 0.000 0.495 275 T N -2.427 112.123 114.554 -0.007 0.000 2.975 275 T HA 0.235 4.588 4.350 0.004 0.000 0.261 275 T C 1.124 175.996 174.700 0.287 0.000 0.984 275 T CA -0.273 61.916 62.100 0.148 0.000 0.911 275 T CB 0.441 69.484 68.868 0.292 0.000 1.127 275 T HN 0.108 nan 8.240 nan 0.000 0.514 276 L N 0.226 121.519 121.223 0.117 0.000 4.800 276 L HA -0.150 4.193 4.340 0.004 0.000 0.412 276 L C 0.337 176.995 176.870 -0.353 0.000 1.063 276 L CA 0.482 55.340 54.840 0.029 0.000 1.114 276 L CB -1.767 40.383 42.059 0.152 0.000 2.089 276 L HN 0.558 nan 8.230 nan 0.000 0.686 277 E N 3.688 123.596 120.200 -0.487 0.000 2.480 277 E HA 0.042 4.395 4.350 0.004 0.000 0.258 277 E C -1.904 174.307 176.600 -0.648 0.000 0.984 277 E CA -1.259 54.440 56.400 -1.168 0.000 0.930 277 E CB 0.688 29.952 29.700 -0.726 0.000 0.936 277 E HN 0.076 nan 8.360 nan 0.000 0.466 278 P HA 0.022 nan 4.420 nan 0.000 0.276 278 P C -0.557 176.602 177.300 -0.234 0.000 1.264 278 P CA -0.116 62.785 63.100 -0.331 0.000 0.769 278 P CB 1.161 32.698 31.700 -0.271 0.000 0.840 279 K N 1.955 122.266 120.400 -0.149 0.000 2.262 279 K HA 0.152 4.475 4.320 0.004 0.000 0.200 279 K C 0.539 177.084 176.600 -0.093 0.000 1.058 279 K CA 0.820 57.049 56.287 -0.095 0.000 0.974 279 K CB 0.242 32.723 32.500 -0.031 0.000 0.910 279 K HN 0.291 nan 8.250 nan 0.000 0.484 280 K N 0.713 121.049 120.400 -0.106 0.000 2.553 280 K HA 0.429 4.752 4.320 0.004 0.000 0.250 280 K C -1.566 174.946 176.600 -0.147 0.000 0.953 280 K CA -0.136 56.084 56.287 -0.112 0.000 0.800 280 K CB 1.203 33.645 32.500 -0.098 0.000 1.243 280 K HN -0.108 nan 8.250 nan 0.000 0.435 281 I N 3.785 124.252 120.570 -0.171 0.000 2.404 281 I HA 0.403 4.575 4.170 0.004 0.000 0.293 281 I C -0.426 175.495 176.117 -0.325 0.000 0.992 281 I CA -0.898 60.265 61.300 -0.228 0.000 1.149 281 I CB 1.794 39.700 38.000 -0.156 0.000 1.315 281 I HN 0.300 nan 8.210 nan 0.000 0.446 282 Q N 4.303 123.758 119.800 -0.574 0.000 2.310 282 Q HA 0.325 4.668 4.340 0.004 0.000 0.270 282 Q C -0.555 175.136 176.000 -0.515 0.000 1.025 282 Q CA -0.456 54.964 55.803 -0.639 0.000 0.772 282 Q CB 2.423 30.479 28.738 -1.137 0.000 1.253 282 Q HN 0.703 nan 8.270 nan 0.000 0.450 283 S N 1.013 116.546 115.700 -0.279 0.000 2.576 283 S HA 0.201 4.674 4.470 0.004 0.000 0.276 283 S C 0.902 175.428 174.600 -0.122 0.000 1.339 283 S CA 0.198 58.290 58.200 -0.181 0.000 1.039 283 S CB 0.473 63.606 63.200 -0.111 0.000 0.902 283 S HN 0.652 nan 8.310 nan 0.000 0.516 284 T N 1.618 116.126 114.554 -0.076 0.000 3.092 284 T HA 0.346 4.699 4.350 0.004 0.000 0.258 284 T C 0.505 175.192 174.700 -0.021 0.000 1.031 284 T CA -0.441 61.651 62.100 -0.013 0.000 0.925 284 T CB -0.079 68.804 68.868 0.025 0.000 1.036 284 T HN 0.505 nan 8.240 nan 0.000 0.544 285 R N 1.306 121.793 120.500 -0.022 0.000 2.585 285 R HA 0.564 4.907 4.340 0.004 0.000 0.275 285 R C 0.911 177.235 176.300 0.040 0.000 1.018 285 R CA 1.366 57.464 56.100 -0.004 0.000 1.072 285 R CB 0.211 30.572 30.300 0.102 0.000 0.953 285 R HN 0.602 nan 8.270 nan 0.000 0.419 286 G N 1.011 109.783 108.800 -0.046 0.000 2.335 286 G HA2 0.231 4.193 3.960 0.004 0.000 0.291 286 G HA3 0.231 4.193 3.960 0.004 0.000 0.291 286 G C -1.569 173.339 174.900 0.012 0.000 1.261 286 G CA -0.911 44.229 45.100 0.065 0.000 0.871 286 G HN 0.277 nan 8.290 nan 0.000 0.491 287 M N 1.902 121.544 119.600 0.070 0.000 2.318 287 M HA 0.400 4.882 4.480 0.004 0.000 0.347 287 M C 0.840 177.152 176.300 0.020 0.000 1.175 287 M CA -0.662 54.675 55.300 0.062 0.000 1.075 287 M CB 0.695 33.343 32.600 0.079 0.000 1.614 287 M HN 0.806 nan 8.290 nan 0.000 0.456 288 T N -0.146 114.408 114.554 0.002 0.000 2.926 288 T HA 0.103 4.455 4.350 0.004 0.000 0.307 288 T C 1.032 175.712 174.700 -0.034 0.000 1.059 288 T CA -0.306 61.776 62.100 -0.029 0.000 1.122 288 T CB 0.276 69.103 68.868 -0.068 0.000 0.972 288 T HN 0.681 nan 8.240 nan 0.000 0.545 289 Y N 2.257 122.519 120.300 -0.064 0.000 2.242 289 Y HA -0.088 4.465 4.550 0.005 0.000 0.291 289 Y C 1.763 177.643 175.900 -0.033 0.000 1.137 289 Y CA 1.646 59.718 58.100 -0.047 0.000 1.181 289 Y CB -0.656 37.768 38.460 -0.059 0.000 0.989 289 Y HN 0.707 nan 8.280 nan 0.000 0.527 290 D N 0.152 119.772 120.400 -1.300 0.000 2.214 290 D HA -0.137 4.505 4.640 0.004 0.000 0.217 290 D C 1.431 177.500 176.300 -0.385 0.000 0.973 290 D CA 1.582 55.008 54.000 -0.957 0.000 0.880 290 D CB -0.894 39.258 40.800 -1.080 0.000 1.031 290 D HN 0.615 nan 8.370 nan 0.000 0.468 291 E N 0.042 120.074 120.200 -0.280 0.000 2.435 291 E HA 0.015 4.368 4.350 0.004 0.000 0.195 291 E C -0.102 176.445 176.600 -0.088 0.000 1.029 291 E CA -0.050 56.268 56.400 -0.137 0.000 0.865 291 E CB -0.106 29.542 29.700 -0.087 0.000 0.833 291 E HN 0.270 nan 8.360 nan 0.000 0.510 292 Q N 1.055 120.797 119.800 -0.097 0.000 2.447 292 Q HA -0.225 4.118 4.340 0.004 0.000 0.348 292 Q C -0.520 175.484 176.000 0.006 0.000 1.421 292 Q CA 0.693 56.475 55.803 -0.034 0.000 0.978 292 Q CB -1.389 27.334 28.738 -0.025 0.000 1.191 292 Q HN 0.370 nan 8.270 nan 0.000 0.371 293 E N 0.551 120.763 120.200 0.020 0.000 2.266 293 E HA 0.348 4.700 4.350 0.004 0.000 0.268 293 E C -1.176 175.487 176.600 0.105 0.000 0.879 293 E CA -0.902 55.535 56.400 0.061 0.000 0.762 293 E CB 1.163 30.887 29.700 0.040 0.000 1.199 293 E HN 0.247 nan 8.360 nan 0.000 0.422 294 Y N 3.759 124.074 120.300 0.025 0.000 2.511 294 Y HA 0.076 4.629 4.550 0.004 0.000 0.332 294 Y C -0.811 175.126 175.900 0.061 0.000 1.177 294 Y CA 0.403 58.528 58.100 0.041 0.000 1.422 294 Y CB 0.442 38.914 38.460 0.020 0.000 1.271 294 Y HN 0.459 nan 8.280 nan 0.000 0.550 295 H N 8.550 127.182 119.070 -0.730 0.000 2.658 295 H HA 0.278 4.837 4.556 0.004 0.000 0.337 295 H C -2.258 172.578 175.328 -0.820 0.000 1.009 295 H CA -2.379 53.352 56.048 -0.528 0.000 1.231 295 H CB 2.477 32.081 29.762 -0.263 0.000 1.508 295 H HN 0.502 nan 8.280 nan 0.000 0.517 296 P HA 0.046 nan 4.420 nan 0.000 0.249 296 P C 0.121 177.478 177.300 0.096 0.000 1.229 296 P CA 0.534 63.536 63.100 -0.163 0.000 0.788 296 P CB 0.753 32.499 31.700 0.077 0.000 1.072 297 E N 0.638 121.008 120.200 0.284 0.000 3.909 297 E HA 0.279 4.631 4.350 0.004 0.000 0.236 297 E C -2.680 174.019 176.600 0.165 0.000 1.222 297 E CA -1.899 54.671 56.400 0.283 0.000 1.205 297 E CB 0.895 30.808 29.700 0.356 0.000 1.249 297 E HN 0.079 nan 8.360 nan 0.000 0.411 298 P HA 0.209 nan 4.420 nan 0.000 0.283 298 P C -0.867 176.403 177.300 -0.052 0.000 1.412 298 P CA -0.306 62.717 63.100 -0.128 0.000 0.912 298 P CB 0.370 31.986 31.700 -0.140 0.000 1.132 299 R N 1.758 122.230 120.500 -0.046 0.000 2.543 299 R HA 0.290 4.633 4.340 0.004 0.000 0.277 299 R C -0.072 176.276 176.300 0.081 0.000 1.074 299 R CA -0.673 55.441 56.100 0.024 0.000 1.076 299 R CB 0.441 30.666 30.300 -0.126 0.000 0.993 299 R HN 0.208 nan 8.270 nan 0.000 0.459 300 V N 3.005 123.013 119.914 0.158 0.000 2.488 300 V HA 0.237 4.360 4.120 0.004 0.000 0.277 300 V C 0.704 176.906 176.094 0.181 0.000 1.046 300 V CA 0.227 62.596 62.300 0.115 0.000 0.986 300 V CB 0.923 32.791 31.823 0.076 0.000 0.989 300 V HN 1.011 nan 8.190 nan 0.000 0.475 301 A N 4.876 127.758 122.820 0.103 0.000 3.658 301 A HA 0.900 5.222 4.320 0.004 0.000 0.188 301 A C 0.889 178.454 177.584 -0.033 0.000 1.601 301 A CA 0.201 52.286 52.037 0.079 0.000 1.765 301 A CB -0.449 18.571 19.000 0.034 0.000 1.546 301 A HN 1.078 nan 8.150 nan 0.000 0.555 302 A N -0.513 122.252 122.820 -0.091 0.000 2.483 302 A HA 0.515 4.838 4.320 0.004 0.000 0.238 302 A C -0.334 177.209 177.584 -0.068 0.000 1.070 302 A CA 0.365 52.369 52.037 -0.055 0.000 0.770 302 A CB -0.511 18.490 19.000 0.002 0.000 1.008 302 A HN 0.512 nan 8.150 nan 0.000 0.497 303 I N 1.999 122.505 120.570 -0.107 0.000 2.466 303 I HA 0.351 4.524 4.170 0.004 0.000 0.289 303 I C -0.916 175.109 176.117 -0.153 0.000 1.026 303 I CA -0.382 60.809 61.300 -0.180 0.000 1.078 303 I CB 1.653 39.502 38.000 -0.253 0.000 1.249 303 I HN 0.458 nan 8.210 nan 0.000 0.429 304 L N 4.906 126.010 121.223 -0.198 0.000 2.260 304 L HA 0.894 5.236 4.340 0.004 0.000 0.265 304 L C -0.156 176.710 176.870 -0.007 0.000 1.015 304 L CA -0.538 54.233 54.840 -0.115 0.000 0.826 304 L CB 1.721 43.652 42.059 -0.214 0.000 1.373 304 L HN 0.652 nan 8.230 nan 0.000 0.450 305 A N -0.107 122.760 122.820 0.078 0.000 2.356 305 A HA 0.672 4.995 4.320 0.004 0.000 0.310 305 A C -0.598 177.046 177.584 0.099 0.000 1.075 305 A CA -0.454 51.661 52.037 0.129 0.000 0.746 305 A CB 1.465 20.556 19.000 0.152 0.000 1.221 305 A HN 0.484 nan 8.150 nan 0.000 0.443 306 S N 0.296 116.006 115.700 0.017 0.000 2.572 306 S HA 0.183 4.656 4.470 0.004 0.000 0.279 306 S C 0.608 175.280 174.600 0.121 0.000 1.341 306 S CA -0.105 58.137 58.200 0.070 0.000 1.043 306 S CB 0.035 63.204 63.200 -0.052 0.000 0.887 306 S HN 0.726 nan 8.310 nan 0.000 0.516 307 H N 2.811 121.910 119.070 0.050 0.000 2.705 307 H HA 0.124 4.682 4.556 0.004 0.000 0.269 307 H C 0.215 175.511 175.328 -0.053 0.000 0.998 307 H CA 0.343 56.389 56.048 -0.004 0.000 1.193 307 H CB 0.427 30.185 29.762 -0.006 0.000 1.485 307 H HN 0.686 nan 8.280 nan 0.000 0.521 308 Y N 0.431 120.746 120.300 0.026 0.000 2.524 308 Y HA 0.235 4.788 4.550 0.004 0.000 0.270 308 Y C 0.740 176.592 175.900 -0.079 0.000 1.094 308 Y CA 0.294 58.376 58.100 -0.030 0.000 1.276 308 Y CB 0.867 39.289 38.460 -0.064 0.000 1.130 308 Y HN -0.133 nan 8.280 nan 0.000 0.536 309 R N -0.026 120.475 120.500 0.001 0.000 2.808 309 R HA 0.312 4.655 4.340 0.004 0.000 0.272 309 R C -2.765 173.335 176.300 -0.333 0.000 0.995 309 R CA -2.072 53.940 56.100 -0.147 0.000 0.917 309 R CB 1.447 31.651 30.300 -0.161 0.000 1.217 309 R HN -0.297 nan 8.270 nan 0.000 0.471 310 P HA 0.099 nan 4.420 nan 0.000 0.230 310 P C -1.191 175.085 177.300 -1.706 0.000 1.791 310 P CA 0.317 62.689 63.100 -1.213 0.000 1.020 310 P CB 0.139 30.970 31.700 -1.449 0.000 1.977 311 E N 0.681 120.257 120.200 -1.040 0.000 2.367 311 E HA 0.516 4.868 4.350 0.004 0.000 0.273 311 E C -0.921 175.429 176.600 -0.416 0.000 0.903 311 E CA -0.795 55.166 56.400 -0.733 0.000 0.764 311 E CB 1.384 30.837 29.700 -0.412 0.000 1.252 311 E HN 0.041 nan 8.360 nan 0.000 0.446 312 F N 1.078 120.958 119.950 -0.116 0.000 2.425 312 F HA 0.475 5.005 4.527 0.004 0.000 0.331 312 F C 0.159 175.809 175.800 -0.249 0.000 1.085 312 F CA -0.771 57.147 58.000 -0.137 0.000 1.028 312 F CB 0.919 39.822 39.000 -0.160 0.000 1.177 312 F HN 0.229 nan 8.300 nan 0.000 0.487 313 I N 3.424 123.944 120.570 -0.084 0.000 2.359 313 I HA 0.359 4.532 4.170 0.004 0.000 0.284 313 I C -1.143 174.791 176.117 -0.305 0.000 1.018 313 I CA -0.640 60.489 61.300 -0.284 0.000 1.173 313 I CB 1.203 38.878 38.000 -0.542 0.000 1.326 313 I HN 0.108 nan 8.210 nan 0.000 0.462 314 V N 5.642 125.398 119.914 -0.264 0.000 2.384 314 V HA 0.347 4.469 4.120 0.004 0.000 0.287 314 V C -0.053 175.965 176.094 -0.128 0.000 1.020 314 V CA -0.797 61.351 62.300 -0.252 0.000 0.850 314 V CB 1.549 33.118 31.823 -0.423 0.000 0.987 314 V HN 0.581 nan 8.190 nan 0.000 0.436 315 N N 3.124 121.789 118.700 -0.059 0.000 2.444 315 N HA 0.402 5.145 4.740 0.004 0.000 0.271 315 N C -0.623 174.884 175.510 -0.005 0.000 1.069 315 N CA -0.133 52.926 53.050 0.014 0.000 0.965 315 N CB 1.870 40.400 38.487 0.072 0.000 1.092 315 N HN 0.444 nan 8.380 nan 0.000 0.476 316 V N 3.736 123.641 119.914 -0.014 0.000 2.313 316 V HA 0.168 4.290 4.120 0.004 0.000 0.278 316 V C 1.542 177.604 176.094 -0.054 0.000 1.017 316 V CA -0.687 61.600 62.300 -0.022 0.000 0.823 316 V CB 1.258 33.067 31.823 -0.023 0.000 1.010 316 V HN 0.672 nan 8.190 nan 0.000 0.443 317 K N 3.513 123.890 120.400 -0.038 0.000 1.971 317 K HA -0.222 4.101 4.320 0.004 0.000 0.221 317 K C 1.685 178.155 176.600 -0.216 0.000 1.050 317 K CA 2.362 58.618 56.287 -0.052 0.000 0.967 317 K CB 0.131 32.654 32.500 0.038 0.000 0.733 317 K HN 0.682 nan 8.250 nan 0.000 0.445 318 E N -0.470 119.552 120.200 -0.297 0.000 2.204 318 E HA -0.121 4.232 4.350 0.004 0.000 0.195 318 E C 1.752 178.043 176.600 -0.516 0.000 0.990 318 E CA 1.784 57.861 56.400 -0.539 0.000 0.821 318 E CB -0.043 29.172 29.700 -0.809 0.000 0.750 318 E HN 0.632 nan 8.360 nan 0.000 0.477 319 T N -3.858 110.501 114.554 -0.326 0.000 3.065 319 T HA 0.253 4.606 4.350 0.004 0.000 0.252 319 T C 1.507 176.176 174.700 -0.052 0.000 1.099 319 T CA 0.179 62.176 62.100 -0.172 0.000 1.063 319 T CB 0.303 69.108 68.868 -0.106 0.000 0.948 319 T HN 0.211 nan 8.240 nan 0.000 0.506 320 G N 2.173 110.903 108.800 -0.117 0.000 2.272 320 G HA2 -0.192 3.770 3.960 0.004 0.000 0.280 320 G HA3 -0.192 3.770 3.960 0.004 0.000 0.280 320 G C -0.315 174.511 174.900 -0.124 0.000 1.067 320 G CA -0.225 44.812 45.100 -0.105 0.000 0.902 320 G HN 0.549 nan 8.290 nan 0.000 0.500 321 K N -0.154 120.199 120.400 -0.078 0.000 2.270 321 K HA 0.647 4.969 4.320 0.004 0.000 0.255 321 K C 0.140 176.708 176.600 -0.054 0.000 0.936 321 K CA -0.855 55.395 56.287 -0.062 0.000 0.809 321 K CB 2.133 34.620 32.500 -0.022 0.000 1.131 321 K HN 0.249 nan 8.250 nan 0.000 0.427 322 I N 4.126 124.664 120.570 -0.053 0.000 2.339 322 I HA 0.300 4.472 4.170 0.004 0.000 0.290 322 I C -0.225 175.862 176.117 -0.049 0.000 0.994 322 I CA -0.773 60.513 61.300 -0.024 0.000 1.191 322 I CB 0.932 38.949 38.000 0.027 0.000 1.343 322 I HN 0.224 nan 8.210 nan 0.000 0.458 323 L N 7.159 128.337 121.223 -0.075 0.000 2.295 323 L HA 0.517 4.860 4.340 0.004 0.000 0.285 323 L C -0.555 176.238 176.870 -0.127 0.000 1.035 323 L CA -0.656 54.131 54.840 -0.088 0.000 0.806 323 L CB 1.255 43.263 42.059 -0.085 0.000 1.214 323 L HN 0.427 nan 8.230 nan 0.000 0.426 324 L N 4.667 125.824 121.223 -0.110 0.000 2.277 324 L HA 0.415 4.758 4.340 0.004 0.000 0.284 324 L C -0.519 176.273 176.870 -0.130 0.000 1.028 324 L CA -0.629 54.130 54.840 -0.135 0.000 0.835 324 L CB 1.607 43.587 42.059 -0.131 0.000 1.215 324 L HN 0.326 nan 8.230 nan 0.000 0.425 325 V N 2.154 121.988 119.914 -0.134 0.000 2.333 325 V HA 0.153 4.276 4.120 0.004 0.000 0.274 325 V C 0.109 176.083 176.094 -0.200 0.000 1.028 325 V CA -0.610 61.631 62.300 -0.099 0.000 0.851 325 V CB 1.561 33.367 31.823 -0.028 0.000 1.000 325 V HN 0.603 nan 8.190 nan 0.000 0.456 326 D N 4.477 124.729 120.400 -0.247 0.000 2.339 326 D HA 0.065 4.708 4.640 0.004 0.000 0.256 326 D C 0.368 176.430 176.300 -0.397 0.000 1.214 326 D CA -0.272 53.472 54.000 -0.426 0.000 0.877 326 D CB 1.122 41.731 40.800 -0.320 0.000 1.111 326 D HN 0.658 nan 8.370 nan 0.000 0.478 327 Y N 1.206 121.224 120.300 -0.470 0.000 2.470 327 Y HA 0.131 4.684 4.550 0.004 0.000 0.284 327 Y C 1.901 177.509 175.900 -0.486 0.000 1.188 327 Y CA 0.048 57.843 58.100 -0.509 0.000 1.269 327 Y CB -0.777 37.299 38.460 -0.641 0.000 1.094 327 Y HN 0.233 nan 8.280 nan 0.000 0.518 328 T N -3.431 110.857 114.554 -0.444 0.000 2.995 328 T HA -0.043 4.310 4.350 0.004 0.000 0.269 328 T C 0.176 174.902 174.700 0.042 0.000 1.091 328 T CA 0.979 62.942 62.100 -0.228 0.000 1.128 328 T CB -0.035 68.723 68.868 -0.182 0.000 0.891 328 T HN 0.315 nan 8.240 nan 0.000 0.492 329 D N -0.070 120.312 120.400 -0.029 0.000 2.478 329 D HA 0.267 4.909 4.640 0.004 0.000 0.240 329 D C 0.482 176.768 176.300 -0.023 0.000 1.364 329 D CA -0.491 53.516 54.000 0.012 0.000 0.987 329 D CB 1.044 41.846 40.800 0.004 0.000 1.328 329 D HN 0.167 nan 8.370 nan 0.000 0.584 330 L N 2.662 123.879 121.223 -0.011 0.000 2.554 330 L HA 0.159 4.501 4.340 0.004 0.000 0.226 330 L C 1.474 178.328 176.870 -0.027 0.000 1.137 330 L CA 0.377 55.193 54.840 -0.040 0.000 0.863 330 L CB -0.070 41.952 42.059 -0.062 0.000 0.985 330 L HN 0.248 nan 8.230 nan 0.000 0.451 331 N N -0.308 118.386 118.700 -0.010 0.000 2.305 331 N HA -0.005 4.738 4.740 0.004 0.000 0.179 331 N C 0.383 175.884 175.510 -0.016 0.000 1.019 331 N CA 0.430 53.473 53.050 -0.011 0.000 0.869 331 N CB 0.291 38.779 38.487 0.001 0.000 1.000 331 N HN 0.197 nan 8.380 nan 0.000 0.431 332 N N 1.636 120.328 118.700 -0.014 0.000 3.091 332 N HA 0.122 4.864 4.740 0.004 0.000 0.255 332 N C -1.294 174.198 175.510 -0.029 0.000 1.204 332 N CA -0.245 52.794 53.050 -0.019 0.000 0.990 332 N CB 1.098 39.578 38.487 -0.013 0.000 1.260 332 N HN 0.120 nan 8.380 nan 0.000 0.502 333 L N 1.856 123.059 121.223 -0.032 0.000 2.385 333 L HA 0.124 4.466 4.340 0.004 0.000 0.281 333 L C 0.208 177.053 176.870 -0.041 0.000 1.106 333 L CA 0.197 55.014 54.840 -0.039 0.000 0.856 333 L CB 0.058 42.098 42.059 -0.031 0.000 1.186 333 L HN 0.080 nan 8.230 nan 0.000 0.453 334 K N 3.700 124.064 120.400 -0.061 0.000 2.201 334 K HA 0.539 4.862 4.320 0.004 0.000 0.278 334 K C -0.231 176.327 176.600 -0.070 0.000 1.027 334 K CA -0.359 55.888 56.287 -0.066 0.000 0.909 334 K CB 1.060 33.508 32.500 -0.087 0.000 1.062 334 K HN 0.745 nan 8.250 nan 0.000 0.465 335 T N -1.317 113.206 114.554 -0.051 0.000 2.883 335 T HA 0.396 4.749 4.350 0.004 0.000 0.301 335 T C -0.503 174.168 174.700 -0.048 0.000 1.158 335 T CA -0.830 61.242 62.100 -0.046 0.000 1.007 335 T CB 1.810 70.676 68.868 -0.004 0.000 1.186 335 T HN 0.268 nan 8.240 nan 0.000 0.499 336 T N 1.895 116.415 114.554 -0.057 0.000 2.815 336 T HA 0.435 4.788 4.350 0.004 0.000 0.289 336 T C -0.674 173.999 174.700 -0.044 0.000 1.000 336 T CA -0.581 61.487 62.100 -0.053 0.000 0.958 336 T CB 1.230 70.057 68.868 -0.068 0.000 0.944 336 T HN 0.794 nan 8.240 nan 0.000 0.442 337 E N 4.508 124.691 120.200 -0.028 0.000 2.014 337 E HA 0.305 4.658 4.350 0.004 0.000 0.275 337 E C -0.628 175.956 176.600 -0.027 0.000 0.997 337 E CA -0.444 55.944 56.400 -0.020 0.000 0.804 337 E CB 0.348 30.047 29.700 -0.001 0.000 1.090 337 E HN 0.581 nan 8.360 nan 0.000 0.401 338 I N 3.607 124.151 120.570 -0.043 0.000 2.312 338 I HA 0.088 4.261 4.170 0.004 0.000 0.291 338 I C 0.211 176.280 176.117 -0.079 0.000 1.031 338 I CA -0.436 60.829 61.300 -0.059 0.000 1.293 338 I CB 1.513 39.469 38.000 -0.073 0.000 1.403 338 I HN 0.385 nan 8.210 nan 0.000 0.484 339 S N 5.260 120.921 115.700 -0.064 0.000 2.488 339 S HA 0.387 4.860 4.470 0.004 0.000 0.278 339 S C 0.584 175.001 174.600 -0.305 0.000 1.259 339 S CA -0.245 57.900 58.200 -0.092 0.000 1.061 339 S CB 1.117 64.365 63.200 0.080 0.000 0.910 339 S HN 0.798 nan 8.310 nan 0.000 0.491 340 A N 3.519 125.998 122.820 -0.570 0.000 2.385 340 A HA 0.802 5.125 4.320 0.004 0.000 0.209 340 A C -0.128 176.879 177.584 -0.962 0.000 2.123 340 A CA -0.159 51.534 52.037 -0.574 0.000 1.674 340 A CB 0.127 18.924 19.000 -0.338 0.000 1.212 340 A HN 0.589 nan 8.150 nan 0.000 0.422 341 E N -0.186 119.606 120.200 -0.681 0.000 2.343 341 E HA 0.495 4.848 4.350 0.004 0.000 0.278 341 E C -1.138 175.351 176.600 -0.185 0.000 0.910 341 E CA -0.499 55.637 56.400 -0.440 0.000 0.757 341 E CB 1.229 30.826 29.700 -0.171 0.000 1.218 341 E HN 0.427 nan 8.360 nan 0.000 0.435 342 R N 2.264 122.776 120.500 0.019 0.000 2.694 342 R HA 0.312 4.655 4.340 0.004 0.000 0.268 342 R C -0.327 175.843 176.300 -0.216 0.000 1.061 342 R CA 0.220 56.163 56.100 -0.262 0.000 1.133 342 R CB 0.075 30.069 30.300 -0.511 0.000 1.020 342 R HN 0.670 nan 8.270 nan 0.000 0.475 343 F N -1.236 118.730 119.950 0.026 0.000 2.937 343 F HA -0.200 4.329 4.527 0.004 0.000 0.290 343 F C -0.099 175.735 175.800 0.055 0.000 0.802 343 F CA -0.195 57.825 58.000 0.033 0.000 1.336 343 F CB -2.114 36.906 39.000 0.033 0.000 1.438 343 F HN 0.407 nan 8.300 nan 0.000 0.469 344 L N 0.446 121.725 121.223 0.094 0.000 2.490 344 L HA 0.185 4.528 4.340 0.004 0.000 0.274 344 L C 1.397 178.377 176.870 0.183 0.000 1.201 344 L CA 0.580 55.471 54.840 0.085 0.000 0.869 344 L CB 0.622 42.689 42.059 0.014 0.000 1.123 344 L HN 0.377 nan 8.230 nan 0.000 0.484 345 H N 1.080 120.204 119.070 0.091 0.000 4.025 345 H HA 0.197 4.756 4.556 0.004 0.000 0.129 345 H C -0.495 174.909 175.328 0.127 0.000 1.189 345 H CA 0.293 56.422 56.048 0.135 0.000 1.007 345 H CB 0.586 30.450 29.762 0.169 0.000 1.335 345 H HN 0.733 nan 8.280 nan 0.000 0.302 346 D N -0.208 120.189 120.400 -0.004 0.000 2.506 346 D HA 0.577 5.219 4.640 0.004 0.000 0.254 346 D C 0.338 176.669 176.300 0.052 0.000 1.089 346 D CA -0.345 53.641 54.000 -0.023 0.000 1.050 346 D CB 1.863 42.635 40.800 -0.046 0.000 1.221 346 D HN 0.713 nan 8.370 nan 0.000 0.589 347 G N -2.691 106.194 108.800 0.141 0.000 2.315 347 G HA2 0.583 4.546 3.960 0.004 0.000 0.294 347 G HA3 0.583 4.546 3.960 0.004 0.000 0.294 347 G C -1.162 173.946 174.900 0.347 0.000 1.300 347 G CA -0.294 44.905 45.100 0.165 0.000 0.843 347 G HN 0.925 nan 8.290 nan 0.000 0.527 348 G N -1.463 107.556 108.800 0.364 0.000 2.649 348 G HA2 0.676 4.638 3.960 0.004 0.000 0.290 348 G HA3 0.676 4.638 3.960 0.004 0.000 0.290 348 G C -0.985 174.214 174.900 0.499 0.000 1.426 348 G CA -0.874 44.550 45.100 0.540 0.000 0.794 348 G HN 0.733 nan 8.290 nan 0.000 0.483 349 L N 1.324 122.914 121.223 0.611 0.000 2.418 349 L HA 0.301 4.643 4.340 0.004 0.000 0.265 349 L C 0.839 177.862 176.870 0.254 0.000 1.143 349 L CA -0.989 54.060 54.840 0.348 0.000 0.809 349 L CB 0.897 43.127 42.059 0.285 0.000 1.124 349 L HN 0.769 nan 8.230 nan 0.000 0.456 350 D N 1.258 121.740 120.400 0.137 0.000 2.380 350 D HA -0.019 4.624 4.640 0.004 0.000 0.254 350 D C 1.131 177.393 176.300 -0.062 0.000 1.288 350 D CA 0.048 54.129 54.000 0.134 0.000 1.008 350 D CB 0.800 41.726 40.800 0.211 0.000 1.099 350 D HN 0.610 nan 8.370 nan 0.000 0.537 351 G N -0.688 108.078 108.800 -0.056 0.000 2.450 351 G HA2 -0.282 3.680 3.960 0.004 0.000 0.220 351 G HA3 -0.282 3.680 3.960 0.004 0.000 0.220 351 G C 1.511 176.220 174.900 -0.318 0.000 1.130 351 G CA 1.367 46.342 45.100 -0.208 0.000 0.760 351 G HN 0.597 nan 8.290 nan 0.000 0.557 352 S N -0.978 114.654 115.700 -0.114 0.000 2.562 352 S HA 0.055 4.528 4.470 0.004 0.000 0.221 352 S C 1.025 175.660 174.600 0.059 0.000 0.975 352 S CA 0.799 59.000 58.200 0.001 0.000 0.918 352 S CB -0.430 62.852 63.200 0.136 0.000 0.772 352 S HN 0.651 nan 8.310 nan 0.000 0.531 353 H N -0.375 118.705 119.070 0.016 0.000 2.958 353 H HA -0.157 4.401 4.556 0.004 0.000 0.274 353 H C 1.289 176.639 175.328 0.035 0.000 1.184 353 H CA 1.074 57.062 56.048 -0.099 0.000 1.143 353 H CB -1.270 28.256 29.762 -0.393 0.000 1.297 353 H HN 0.506 nan 8.280 nan 0.000 0.356 354 R N -0.159 120.346 120.500 0.008 0.000 2.146 354 R HA 0.119 4.462 4.340 0.004 0.000 0.206 354 R C -0.322 175.601 176.300 -0.630 0.000 1.049 354 R CA 0.511 56.272 56.100 -0.564 0.000 1.029 354 R CB 0.580 30.303 30.300 -0.962 0.000 0.949 354 R HN 0.205 nan 8.270 nan 0.000 0.471 355 Y N -0.206 120.055 120.300 -0.064 0.000 2.341 355 Y HA 0.293 4.845 4.550 0.004 0.000 0.337 355 Y C -0.704 175.175 175.900 -0.034 0.000 1.014 355 Y CA -1.321 56.721 58.100 -0.097 0.000 1.111 355 Y CB 1.262 39.663 38.460 -0.099 0.000 1.194 355 Y HN -0.092 nan 8.280 nan 0.000 0.462 356 F N 5.114 124.998 119.950 -0.110 0.000 2.405 356 F HA 0.606 5.135 4.527 0.004 0.000 0.355 356 F C -0.891 174.747 175.800 -0.271 0.000 1.121 356 F CA -1.814 56.099 58.000 -0.144 0.000 1.112 356 F CB 0.220 39.148 39.000 -0.120 0.000 1.126 356 F HN 0.331 nan 8.300 nan 0.000 0.481 357 I N 5.822 125.948 120.570 -0.740 0.000 2.382 357 I HA 0.319 4.492 4.170 0.004 0.000 0.286 357 I C -0.188 175.254 176.117 -1.125 0.000 1.002 357 I CA -0.428 60.268 61.300 -1.007 0.000 1.135 357 I CB 1.826 39.015 38.000 -1.350 0.000 1.288 357 I HN 0.572 nan 8.210 nan 0.000 0.448 358 T N 4.704 118.682 114.554 -0.959 0.000 2.893 358 T HA 0.724 5.076 4.350 0.004 0.000 0.293 358 T C -0.780 173.731 174.700 -0.314 0.000 1.027 358 T CA -0.514 61.180 62.100 -0.678 0.000 0.988 358 T CB 1.470 69.781 68.868 -0.928 0.000 1.043 358 T HN 0.610 nan 8.240 nan 0.000 0.461 359 A N 2.858 125.607 122.820 -0.118 0.000 2.302 359 A HA 0.692 5.015 4.320 0.004 0.000 0.295 359 A C 0.615 178.214 177.584 0.025 0.000 1.235 359 A CA -0.321 51.705 52.037 -0.018 0.000 0.876 359 A CB -0.078 18.942 19.000 0.034 0.000 1.133 359 A HN 1.156 nan 8.150 nan 0.000 0.533 360 A N 3.735 126.569 122.820 0.023 0.000 2.910 360 A HA 0.362 4.685 4.320 0.004 0.000 0.316 360 A C 1.157 178.819 177.584 0.130 0.000 1.493 360 A CA -0.260 51.827 52.037 0.085 0.000 1.150 360 A CB -0.752 18.273 19.000 0.041 0.000 1.159 360 A HN 1.019 nan 8.150 nan 0.000 0.526 361 N N 2.645 121.432 118.700 0.146 0.000 2.061 361 N HA -0.252 4.490 4.740 0.004 0.000 0.193 361 N C 1.425 176.980 175.510 0.075 0.000 1.030 361 N CA 2.296 55.410 53.050 0.106 0.000 0.856 361 N CB -0.551 37.993 38.487 0.096 0.000 1.023 361 N HN 0.482 nan 8.380 nan 0.000 0.424 362 A N -0.118 122.735 122.820 0.055 0.000 2.070 362 A HA 0.017 4.340 4.320 0.004 0.000 0.220 362 A C 2.033 179.623 177.584 0.009 0.000 1.159 362 A CA 0.911 52.898 52.037 -0.085 0.000 0.656 362 A CB -0.382 18.323 19.000 -0.492 0.000 0.800 362 A HN 0.402 nan 8.150 nan 0.000 0.453 363 R N -0.805 119.767 120.500 0.120 0.000 2.393 363 R HA 0.091 4.433 4.340 0.004 0.000 0.244 363 R C -0.286 176.066 176.300 0.086 0.000 0.920 363 R CA 0.089 56.261 56.100 0.121 0.000 1.076 363 R CB 0.193 30.604 30.300 0.186 0.000 1.119 363 R HN 0.457 nan 8.270 nan 0.000 0.524 364 N N 1.467 120.217 118.700 0.082 0.000 2.725 364 N HA -0.166 4.577 4.740 0.004 0.000 0.249 364 N C -0.913 174.644 175.510 0.078 0.000 1.103 364 N CA 1.332 54.435 53.050 0.090 0.000 0.707 364 N CB -0.657 37.875 38.487 0.075 0.000 1.043 364 N HN 0.197 nan 8.380 nan 0.000 0.553 365 K N 0.422 120.858 120.400 0.059 0.000 2.208 365 K HA 0.568 4.890 4.320 0.004 0.000 0.247 365 K C 0.466 177.061 176.600 -0.009 0.000 0.953 365 K CA -0.598 55.703 56.287 0.024 0.000 0.837 365 K CB 1.870 34.373 32.500 0.005 0.000 1.131 365 K HN 0.040 nan 8.250 nan 0.000 0.431 366 L N 1.803 123.002 121.223 -0.040 0.000 2.313 366 L HA 0.418 4.761 4.340 0.004 0.000 0.283 366 L C -0.492 176.267 176.870 -0.185 0.000 1.013 366 L CA -1.175 53.599 54.840 -0.111 0.000 0.816 366 L CB 1.827 43.842 42.059 -0.073 0.000 1.236 366 L HN 0.128 nan 8.230 nan 0.000 0.419 367 V N 4.315 124.065 119.914 -0.274 0.000 2.435 367 V HA 0.436 4.559 4.120 0.004 0.000 0.290 367 V C -0.051 175.782 176.094 -0.435 0.000 1.030 367 V CA -0.598 61.516 62.300 -0.311 0.000 0.881 367 V CB 2.218 33.866 31.823 -0.291 0.000 0.983 367 V HN 0.408 nan 8.190 nan 0.000 0.445 368 V N 5.884 125.529 119.914 -0.448 0.000 2.448 368 V HA 0.534 4.657 4.120 0.004 0.000 0.295 368 V C -0.450 175.370 176.094 -0.456 0.000 1.025 368 V CA -0.541 61.407 62.300 -0.588 0.000 0.859 368 V CB 1.760 33.005 31.823 -0.964 0.000 0.988 368 V HN 0.565 nan 8.190 nan 0.000 0.431 369 I N 3.241 123.630 120.570 -0.303 0.000 2.474 369 I HA 0.418 4.590 4.170 0.004 0.000 0.294 369 I C -0.282 175.779 176.117 -0.094 0.000 1.005 369 I CA -0.559 60.650 61.300 -0.152 0.000 1.113 369 I CB 1.907 39.902 38.000 -0.008 0.000 1.289 369 I HN 0.597 nan 8.210 nan 0.000 0.436 370 D N 4.025 124.364 120.400 -0.101 0.000 2.347 370 D HA 0.104 4.746 4.640 0.004 0.000 0.235 370 D C 1.242 177.388 176.300 -0.256 0.000 1.149 370 D CA -0.117 53.768 54.000 -0.191 0.000 0.850 370 D CB 1.229 41.980 40.800 -0.081 0.000 1.061 370 D HN 0.694 nan 8.370 nan 0.000 0.487 371 T N 1.115 115.465 114.554 -0.341 0.000 3.035 371 T HA -0.093 4.260 4.350 0.004 0.000 0.268 371 T C 1.563 176.114 174.700 -0.248 0.000 1.109 371 T CA 0.748 62.702 62.100 -0.244 0.000 1.119 371 T CB 0.128 68.890 68.868 -0.177 0.000 0.900 371 T HN 0.368 nan 8.240 nan 0.000 0.503 372 K N 0.663 120.828 120.400 -0.392 0.000 2.044 372 K HA -0.015 4.308 4.320 0.004 0.000 0.204 372 K C 2.039 178.556 176.600 -0.138 0.000 1.049 372 K CA 0.989 57.128 56.287 -0.247 0.000 0.945 372 K CB 0.129 32.411 32.500 -0.363 0.000 0.724 372 K HN 0.182 nan 8.250 nan 0.000 0.440 373 E N -0.368 119.740 120.200 -0.153 0.000 2.385 373 E HA 0.036 4.388 4.350 0.004 0.000 0.194 373 E C 0.607 177.153 176.600 -0.089 0.000 1.013 373 E CA 0.764 57.108 56.400 -0.093 0.000 0.866 373 E CB 0.515 30.174 29.700 -0.068 0.000 0.832 373 E HN 0.562 nan 8.360 nan 0.000 0.500 374 G N 2.108 110.841 108.800 -0.111 0.000 2.298 374 G HA2 -0.299 3.663 3.960 0.004 0.000 0.287 374 G HA3 -0.299 3.663 3.960 0.004 0.000 0.287 374 G C -0.123 174.726 174.900 -0.085 0.000 1.075 374 G CA 0.793 45.833 45.100 -0.100 0.000 0.960 374 G HN 0.181 nan 8.290 nan 0.000 0.502 375 K N -1.232 119.115 120.400 -0.088 0.000 2.532 375 K HA 0.580 4.903 4.320 0.004 0.000 0.265 375 K C -0.407 176.132 176.600 -0.103 0.000 0.948 375 K CA -1.267 54.971 56.287 -0.082 0.000 0.842 375 K CB 2.090 34.551 32.500 -0.065 0.000 1.392 375 K HN 0.202 nan 8.250 nan 0.000 0.436 376 L N 1.977 123.134 121.223 -0.110 0.000 2.453 376 L HA 0.074 4.417 4.340 0.004 0.000 0.272 376 L C 0.162 176.934 176.870 -0.163 0.000 1.182 376 L CA 0.617 55.367 54.840 -0.150 0.000 0.858 376 L CB 1.063 43.037 42.059 -0.142 0.000 1.120 376 L HN 0.602 nan 8.230 nan 0.000 0.474 377 V N 4.150 123.913 119.914 -0.252 0.000 3.307 377 V HA 0.607 4.730 4.120 0.004 0.000 0.244 377 V C 0.483 176.394 176.094 -0.306 0.000 1.196 377 V CA 0.669 62.792 62.300 -0.295 0.000 1.132 377 V CB 0.216 31.749 31.823 -0.483 0.000 0.875 377 V HN 0.983 nan 8.190 nan 0.000 0.468 378 A N -0.215 122.400 122.820 -0.341 0.000 2.597 378 A HA 0.783 5.106 4.320 0.004 0.000 0.292 378 A C -1.740 175.719 177.584 -0.209 0.000 1.057 378 A CA -0.334 51.565 52.037 -0.230 0.000 0.674 378 A CB 1.341 20.223 19.000 -0.196 0.000 1.278 378 A HN 0.085 nan 8.150 nan 0.000 0.416 379 I N 1.368 121.861 120.570 -0.127 0.000 2.534 379 I HA 0.421 4.593 4.170 0.004 0.000 0.286 379 I C -1.133 174.949 176.117 -0.057 0.000 1.094 379 I CA -0.395 60.838 61.300 -0.111 0.000 1.055 379 I CB 2.023 39.963 38.000 -0.101 0.000 1.225 379 I HN 0.564 nan 8.210 nan 0.000 0.435 380 E N 4.417 124.590 120.200 -0.046 0.000 2.272 380 E HA 0.276 4.628 4.350 0.004 0.000 0.269 380 E C -1.376 175.226 176.600 0.003 0.000 0.877 380 E CA -0.684 55.708 56.400 -0.013 0.000 0.755 380 E CB 3.051 32.752 29.700 0.001 0.000 1.192 380 E HN 0.478 nan 8.360 nan 0.000 0.422 381 D N 1.314 121.721 120.400 0.013 0.000 2.351 381 D HA 0.025 4.668 4.640 0.004 0.000 0.251 381 D C 0.980 177.302 176.300 0.037 0.000 1.137 381 D CA 0.162 54.178 54.000 0.028 0.000 0.879 381 D CB 1.202 42.016 40.800 0.022 0.000 1.181 381 D HN 0.436 nan 8.370 nan 0.000 0.448 382 T N 0.605 115.203 114.554 0.074 0.000 3.085 382 T HA 0.157 4.510 4.350 0.004 0.000 0.263 382 T C 1.492 176.212 174.700 0.034 0.000 1.127 382 T CA 0.744 62.905 62.100 0.101 0.000 1.103 382 T CB 0.073 69.105 68.868 0.273 0.000 0.921 382 T HN 0.660 nan 8.240 nan 0.000 0.510 383 G N 0.334 109.136 108.800 0.003 0.000 2.205 383 G HA2 -0.067 3.896 3.960 0.004 0.000 0.261 383 G HA3 -0.067 3.896 3.960 0.004 0.000 0.261 383 G C 0.406 175.234 174.900 -0.120 0.000 0.980 383 G CA -0.028 45.046 45.100 -0.044 0.000 0.632 383 G HN 1.093 nan 8.290 nan 0.000 0.533 384 G N -1.287 107.392 108.800 -0.202 0.000 2.667 384 G HA2 0.606 4.568 3.960 0.004 0.000 0.310 384 G HA3 0.606 4.568 3.960 0.004 0.000 0.310 384 G C -0.611 174.168 174.900 -0.202 0.000 1.259 384 G CA -0.429 44.378 45.100 -0.489 0.000 1.019 384 G HN 0.201 nan 8.290 nan 0.000 0.496 385 Q N 0.852 120.554 119.800 -0.164 0.000 2.368 385 Q HA 0.381 4.724 4.340 0.004 0.000 0.256 385 Q C -0.459 175.633 176.000 0.153 0.000 0.980 385 Q CA -0.133 55.680 55.803 0.018 0.000 0.887 385 Q CB 1.068 29.795 28.738 -0.018 0.000 1.221 385 Q HN 0.714 nan 8.270 nan 0.000 0.458 386 T N 2.429 117.078 114.554 0.160 0.000 3.389 386 T HA -0.091 4.261 4.350 0.004 0.000 0.422 386 T C -2.423 172.347 174.700 0.116 0.000 0.767 386 T CA -0.231 61.938 62.100 0.117 0.000 2.199 386 T CB -1.102 67.794 68.868 0.046 0.000 1.700 386 T HN 0.446 nan 8.240 nan 0.000 0.698 387 P HA 0.135 nan 4.420 nan 0.000 0.268 387 P C -0.321 176.915 177.300 -0.107 0.000 1.204 387 P CA 0.206 63.130 63.100 -0.293 0.000 0.768 387 P CB 0.592 32.119 31.700 -0.288 0.000 0.842 388 H N 5.552 124.466 119.070 -0.260 0.000 2.808 388 H HA 0.219 4.777 4.556 0.004 0.000 0.268 388 H C -2.161 173.024 175.328 -0.238 0.000 1.306 388 H CA -1.924 53.993 56.048 -0.218 0.000 1.565 388 H CB 1.669 31.229 29.762 -0.336 0.000 1.632 388 H HN 0.212 nan 8.280 nan 0.000 0.525 389 P HA 0.073 nan 4.420 nan 0.000 0.227 389 P C 1.011 178.244 177.300 -0.111 0.000 1.161 389 P CA 1.535 64.515 63.100 -0.200 0.000 0.788 389 P CB 1.178 32.851 31.700 -0.045 0.000 0.822 390 G N 1.622 110.297 108.800 -0.208 0.000 2.536 390 G HA2 -0.334 3.629 3.960 0.004 0.000 0.280 390 G HA3 -0.334 3.629 3.960 0.004 0.000 0.280 390 G C 0.853 175.815 174.900 0.104 0.000 1.152 390 G CA 0.298 45.488 45.100 0.151 0.000 0.970 390 G HN 0.279 nan 8.290 nan 0.000 0.549 391 R N 1.615 122.147 120.500 0.053 0.000 2.317 391 R HA 0.451 4.794 4.340 0.004 0.000 0.208 391 R C 1.406 177.729 176.300 0.039 0.000 0.914 391 R CA 1.198 57.216 56.100 -0.137 0.000 1.060 391 R CB -0.017 29.823 30.300 -0.767 0.000 1.015 391 R HN 2.050 nan 8.270 nan 0.000 0.498 392 G N 0.443 109.240 108.800 -0.006 0.000 2.725 392 G HA2 -0.085 3.877 3.960 0.004 0.000 0.220 392 G HA3 -0.085 3.877 3.960 0.004 0.000 0.220 392 G C -1.000 173.802 174.900 -0.163 0.000 1.357 392 G CA -0.503 44.383 45.100 -0.356 0.000 0.866 392 G HN 0.362 nan 8.290 nan 0.000 0.548 393 A N 0.173 122.765 122.820 -0.381 0.000 2.411 393 A HA 0.714 5.036 4.320 0.004 0.000 0.285 393 A C -0.303 177.362 177.584 0.136 0.000 1.129 393 A CA -0.496 51.576 52.037 0.059 0.000 0.736 393 A CB 0.947 20.042 19.000 0.159 0.000 1.186 393 A HN 0.784 nan 8.150 nan 0.000 0.445 394 N N 1.981 120.850 118.700 0.283 0.000 2.438 394 N HA 0.766 5.508 4.740 0.004 0.000 0.282 394 N C -0.873 174.820 175.510 0.306 0.000 1.037 394 N CA 0.318 53.517 53.050 0.249 0.000 0.942 394 N CB 1.443 40.053 38.487 0.205 0.000 1.136 394 N HN 0.666 nan 8.380 nan 0.000 0.481 395 F N -1.991 118.018 119.950 0.098 0.000 2.741 395 F HA 0.503 5.034 4.527 0.005 0.000 0.313 395 F C -1.296 174.549 175.800 0.074 0.000 1.153 395 F CA -1.216 56.827 58.000 0.073 0.000 0.931 395 F CB 0.662 39.714 39.000 0.087 0.000 1.335 395 F HN -0.015 nan 8.300 nan 0.000 0.460 396 V N 2.501 122.583 119.914 0.280 0.000 2.334 396 V HA 0.202 4.324 4.120 0.004 0.000 0.267 396 V C -0.018 176.239 176.094 0.272 0.000 1.040 396 V CA -0.410 61.975 62.300 0.141 0.000 0.866 396 V CB 0.233 32.114 31.823 0.097 0.000 1.019 396 V HN 0.840 nan 8.190 nan 0.000 0.468 397 H N 7.908 127.026 119.070 0.080 0.000 2.803 397 H HA 0.150 4.709 4.556 0.005 0.000 0.330 397 H C -1.796 173.557 175.328 0.042 0.000 1.057 397 H CA -1.560 54.594 56.048 0.177 0.000 1.458 397 H CB 2.025 31.869 29.762 0.136 0.000 1.470 397 H HN 0.344 nan 8.280 nan 0.000 0.560 398 P HA -0.128 nan 4.420 nan 0.000 0.217 398 P C 0.852 178.151 177.300 -0.001 0.000 1.148 398 P CA 1.620 64.672 63.100 -0.080 0.000 0.834 398 P CB 0.461 32.055 31.700 -0.177 0.000 0.783 399 T N -2.566 112.040 114.554 0.086 0.000 3.071 399 T HA 0.120 4.472 4.350 0.004 0.000 0.239 399 T C 1.076 175.782 174.700 0.010 0.000 0.997 399 T CA 0.435 62.518 62.100 -0.028 0.000 1.134 399 T CB -0.493 68.213 68.868 -0.270 0.000 0.928 399 T HN -0.098 nan 8.240 nan 0.000 0.453 400 F N 1.961 121.986 119.950 0.125 0.000 2.558 400 F HA 0.388 4.918 4.527 0.004 0.000 0.298 400 F C 1.909 177.497 175.800 -0.354 0.000 1.119 400 F CA 0.126 58.026 58.000 -0.167 0.000 1.451 400 F CB -1.027 37.729 39.000 -0.406 0.000 1.091 400 F HN 0.379 nan 8.300 nan 0.000 0.563 401 G N -0.259 108.455 108.800 -0.143 0.000 2.615 401 G HA2 -0.199 3.764 3.960 0.004 0.000 0.218 401 G HA3 -0.199 3.764 3.960 0.004 0.000 0.218 401 G C -2.815 171.906 174.900 -0.297 0.000 1.339 401 G CA -1.268 43.528 45.100 -0.507 0.000 0.884 401 G HN -0.012 nan 8.290 nan 0.000 0.559 402 P HA 0.397 nan 4.420 nan 0.000 0.261 402 P C 0.210 177.361 177.300 -0.249 0.000 1.183 402 P CA 0.736 63.717 63.100 -0.198 0.000 0.761 402 P CB 0.937 32.557 31.700 -0.134 0.000 0.785 403 V N 0.997 120.741 119.914 -0.284 0.000 3.159 403 V HA 0.738 4.860 4.120 0.004 0.000 0.308 403 V C -1.795 174.203 176.094 -0.159 0.000 1.190 403 V CA -1.209 60.924 62.300 -0.278 0.000 1.037 403 V CB 2.382 33.965 31.823 -0.401 0.000 1.060 403 V HN 0.578 nan 8.190 nan 0.000 0.437 404 W N 1.887 123.065 121.300 -0.204 0.000 2.785 404 W HA 0.874 5.537 4.660 0.005 0.000 0.333 404 W C -0.419 176.085 176.519 -0.025 0.000 1.062 404 W CA -0.121 57.192 57.345 -0.053 0.000 1.233 404 W CB 1.891 31.372 29.460 0.035 0.000 1.413 404 W HN 1.061 nan 8.180 nan 0.000 0.489 405 A N 3.373 125.990 122.820 -0.338 0.000 2.356 405 A HA 0.819 5.142 4.320 0.004 0.000 0.323 405 A C -1.004 176.106 177.584 -0.790 0.000 1.119 405 A CA -0.565 51.276 52.037 -0.327 0.000 0.790 405 A CB 1.982 20.997 19.000 0.026 0.000 1.273 405 A HN 0.523 nan 8.150 nan 0.000 0.452 406 T N -0.093 114.172 114.554 -0.481 0.000 2.916 406 T HA 0.647 5.000 4.350 0.004 0.000 0.305 406 T C -0.049 174.479 174.700 -0.286 0.000 1.119 406 T CA 0.200 62.023 62.100 -0.463 0.000 1.008 406 T CB 1.131 69.766 68.868 -0.389 0.000 1.129 406 T HN 1.473 nan 8.240 nan 0.000 0.480 407 S N 2.566 118.123 115.700 -0.238 0.000 2.768 407 S HA 0.797 5.270 4.470 0.004 0.000 0.300 407 S C -0.932 173.498 174.600 -0.282 0.000 1.122 407 S CA -0.624 57.507 58.200 -0.115 0.000 0.995 407 S CB 0.777 63.966 63.200 -0.019 0.000 1.195 407 S HN 0.832 nan 8.310 nan 0.000 0.547 408 H N -0.887 118.150 119.070 -0.056 0.000 2.768 408 H HA 0.488 5.047 4.556 0.004 0.000 0.371 408 H C 0.384 175.679 175.328 -0.056 0.000 1.151 408 H CA -0.775 55.247 56.048 -0.043 0.000 1.165 408 H CB 1.417 31.155 29.762 -0.040 0.000 1.722 408 H HN 0.486 nan 8.280 nan 0.000 0.543 409 M N 0.743 120.370 119.600 0.044 0.000 2.334 409 M HA 0.059 4.541 4.480 0.004 0.000 0.266 409 M C 1.960 178.265 176.300 0.008 0.000 1.082 409 M CA 1.355 56.638 55.300 -0.028 0.000 1.141 409 M CB 0.167 32.713 32.600 -0.091 0.000 1.380 409 M HN 0.859 nan 8.290 nan 0.000 0.440 410 G N 0.695 109.521 108.800 0.044 0.000 2.623 410 G HA2 -0.030 3.933 3.960 0.004 0.000 0.214 410 G HA3 -0.030 3.933 3.960 0.004 0.000 0.214 410 G C -0.059 174.840 174.900 -0.001 0.000 1.138 410 G CA 0.527 45.637 45.100 0.016 0.000 0.794 410 G HN 0.556 nan 8.290 nan 0.000 0.535 411 D N -1.862 118.541 120.400 0.005 0.000 2.768 411 D HA 0.201 4.844 4.640 0.004 0.000 0.327 411 D C -0.212 176.085 176.300 -0.005 0.000 1.302 411 D CA -0.365 53.619 54.000 -0.025 0.000 0.897 411 D CB 0.103 40.857 40.800 -0.078 0.000 1.420 411 D HN -0.041 nan 8.370 nan 0.000 0.494 412 D N -1.029 119.365 120.400 -0.010 0.000 2.328 412 D HA 0.079 4.721 4.640 0.004 0.000 0.226 412 D C 0.175 176.482 176.300 0.012 0.000 1.066 412 D CA -0.116 53.893 54.000 0.014 0.000 0.861 412 D CB -0.468 40.354 40.800 0.036 0.000 0.912 412 D HN 0.394 nan 8.370 nan 0.000 0.521 413 S N -0.463 115.208 115.700 -0.049 0.000 2.580 413 S HA 0.434 4.907 4.470 0.004 0.000 0.274 413 S C -0.018 174.571 174.600 -0.019 0.000 1.329 413 S CA -0.801 57.339 58.200 -0.099 0.000 1.036 413 S CB 1.653 64.704 63.200 -0.249 0.000 0.919 413 S HN -0.012 nan 8.310 nan 0.000 0.515 414 V N 2.047 121.805 119.914 -0.260 0.000 2.444 414 V HA 0.754 4.876 4.120 0.004 0.000 0.294 414 V C 0.247 176.041 176.094 -0.499 0.000 1.022 414 V CA -0.506 61.558 62.300 -0.394 0.000 0.850 414 V CB 1.053 32.431 31.823 -0.742 0.000 0.992 414 V HN 1.220 nan 8.190 nan 0.000 0.426 415 A N 6.071 128.779 122.820 -0.186 0.000 2.337 415 A HA 0.944 5.267 4.320 0.004 0.000 0.329 415 A C -0.950 176.588 177.584 -0.077 0.000 1.146 415 A CA -0.590 51.382 52.037 -0.109 0.000 0.800 415 A CB 1.069 20.113 19.000 0.073 0.000 1.220 415 A HN 0.787 nan 8.150 nan 0.000 0.472 416 L N 2.562 123.755 121.223 -0.050 0.000 2.346 416 L HA 0.619 4.961 4.340 0.004 0.000 0.276 416 L C -0.579 176.264 176.870 -0.046 0.000 1.006 416 L CA -0.401 54.429 54.840 -0.016 0.000 0.817 416 L CB 1.712 43.779 42.059 0.013 0.000 1.272 416 L HN 0.721 nan 8.230 nan 0.000 0.421 417 I N 1.159 121.742 120.570 0.022 0.000 2.465 417 I HA 0.552 4.725 4.170 0.004 0.000 0.291 417 I C 0.491 176.535 176.117 -0.121 0.000 1.014 417 I CA -0.368 60.923 61.300 -0.014 0.000 1.093 417 I CB 1.882 39.957 38.000 0.125 0.000 1.267 417 I HN 0.661 nan 8.210 nan 0.000 0.431 418 G N 3.166 111.805 108.800 -0.269 0.000 2.398 418 G HA2 0.315 4.278 3.960 0.004 0.000 0.246 418 G HA3 0.315 4.278 3.960 0.004 0.000 0.246 418 G C 0.456 174.978 174.900 -0.631 0.000 1.289 418 G CA 0.213 45.071 45.100 -0.403 0.000 0.869 418 G HN 0.738 nan 8.290 nan 0.000 0.543 419 T N -1.411 112.785 114.554 -0.597 0.000 3.288 419 T HA 0.224 4.576 4.350 0.004 0.000 0.293 419 T C -0.146 174.161 174.700 -0.654 0.000 1.008 419 T CA -0.356 61.270 62.100 -0.790 0.000 0.929 419 T CB 0.580 69.329 68.868 -0.198 0.000 1.152 419 T HN 0.366 nan 8.240 nan 0.000 0.517 420 D N 1.527 121.574 120.400 -0.589 0.000 2.412 420 D HA 0.406 5.048 4.640 0.004 0.000 0.276 420 D C -1.988 174.147 176.300 -0.274 0.000 1.196 420 D CA -2.404 51.428 54.000 -0.280 0.000 0.905 420 D CB 1.770 42.541 40.800 -0.048 0.000 1.081 420 D HN -0.024 nan 8.370 nan 0.000 0.502 421 P HA -0.128 nan 4.420 nan 0.000 0.215 421 P C 1.220 178.478 177.300 -0.070 0.000 1.153 421 P CA 0.912 63.892 63.100 -0.200 0.000 0.853 421 P CB 0.523 32.194 31.700 -0.048 0.000 0.788 422 E N -0.894 119.297 120.200 -0.015 0.000 2.028 422 E HA -0.041 4.312 4.350 0.004 0.000 0.190 422 E C 2.250 178.830 176.600 -0.034 0.000 0.984 422 E CA 1.687 58.087 56.400 0.001 0.000 0.800 422 E CB -1.108 28.615 29.700 0.038 0.000 0.758 422 E HN 0.238 nan 8.360 nan 0.000 0.448 423 G N -0.500 108.283 108.800 -0.029 0.000 2.539 423 G HA2 -0.093 3.869 3.960 0.004 0.000 0.215 423 G HA3 -0.093 3.869 3.960 0.004 0.000 0.215 423 G C 0.240 174.925 174.900 -0.359 0.000 1.141 423 G CA 0.122 45.142 45.100 -0.134 0.000 0.806 423 G HN 0.212 nan 8.290 nan 0.000 0.533 424 H N -0.114 118.899 119.070 -0.095 0.000 2.511 424 H HA 0.247 4.806 4.556 0.004 0.000 0.228 424 H C -1.624 173.610 175.328 -0.156 0.000 1.424 424 H CA -1.333 54.652 56.048 -0.105 0.000 1.321 424 H CB 1.710 31.408 29.762 -0.106 0.000 1.720 424 H HN 0.093 nan 8.280 nan 0.000 0.512 425 P HA -0.202 nan 4.420 nan 0.000 0.216 425 P C 0.619 177.862 177.300 -0.095 0.000 1.150 425 P CA 1.305 64.350 63.100 -0.092 0.000 0.843 425 P CB 0.651 32.315 31.700 -0.060 0.000 0.787 426 D N -0.819 119.545 120.400 -0.060 0.000 2.264 426 D HA -0.076 4.567 4.640 0.004 0.000 0.208 426 D C 1.434 177.679 176.300 -0.091 0.000 0.966 426 D CA 0.774 54.740 54.000 -0.056 0.000 0.864 426 D CB -0.444 40.341 40.800 -0.025 0.000 0.933 426 D HN 0.192 nan 8.370 nan 0.000 0.499 427 N N 0.224 118.854 118.700 -0.117 0.000 2.356 427 N HA 0.089 4.832 4.740 0.004 0.000 0.178 427 N C 0.275 175.592 175.510 -0.321 0.000 1.075 427 N CA -0.005 52.926 53.050 -0.199 0.000 0.889 427 N CB 0.210 38.593 38.487 -0.172 0.000 0.999 427 N HN -0.014 nan 8.380 nan 0.000 0.464 428 A N 0.400 122.981 122.820 -0.399 0.000 2.548 428 A HA 0.109 4.432 4.320 0.004 0.000 0.247 428 A C -0.101 177.090 177.584 -0.654 0.000 1.067 428 A CA -0.056 51.503 52.037 -0.798 0.000 0.757 428 A CB -0.842 17.632 19.000 -0.878 0.000 0.996 428 A HN 0.524 nan 8.150 nan 0.000 0.504 429 W N 0.245 121.429 121.300 -0.194 0.000 4.141 429 W HA -0.221 4.442 4.660 0.004 0.000 0.336 429 W C 0.336 176.766 176.519 -0.148 0.000 1.258 429 W CA 0.819 58.052 57.345 -0.186 0.000 0.747 429 W CB -1.594 27.749 29.460 -0.195 0.000 2.338 429 W HN 0.668 nan 8.180 nan 0.000 1.410 430 K N 0.568 120.931 120.400 -0.061 0.000 2.259 430 K HA 0.455 4.778 4.320 0.004 0.000 0.252 430 K C 0.294 176.821 176.600 -0.122 0.000 0.936 430 K CA -1.264 54.974 56.287 -0.081 0.000 0.810 430 K CB 1.610 34.035 32.500 -0.125 0.000 1.143 430 K HN -0.238 nan 8.250 nan 0.000 0.427 431 I N 4.950 125.465 120.570 -0.091 0.000 2.421 431 I HA -0.030 4.143 4.170 0.004 0.000 0.291 431 I C 1.160 177.160 176.117 -0.194 0.000 1.089 431 I CA 0.468 61.707 61.300 -0.102 0.000 1.354 431 I CB -0.033 37.939 38.000 -0.046 0.000 1.413 431 I HN 0.637 nan 8.210 nan 0.000 0.513 432 L N 3.964 124.990 121.223 -0.328 0.000 2.307 432 L HA 0.177 4.519 4.340 0.004 0.000 0.211 432 L C 0.423 177.054 176.870 -0.399 0.000 1.099 432 L CA 0.691 55.164 54.840 -0.611 0.000 0.816 432 L CB -0.059 41.221 42.059 -1.298 0.000 0.952 432 L HN 0.576 nan 8.230 nan 0.000 0.455 433 D N -1.631 118.681 120.400 -0.147 0.000 2.648 433 D HA 0.335 4.977 4.640 0.004 0.000 0.244 433 D C -1.554 174.774 176.300 0.046 0.000 1.244 433 D CA -0.174 53.880 54.000 0.090 0.000 0.772 433 D CB 2.263 43.287 40.800 0.374 0.000 1.379 433 D HN -0.252 nan 8.370 nan 0.000 0.428 434 S N 1.280 117.035 115.700 0.090 0.000 2.668 434 S HA 0.754 5.227 4.470 0.004 0.000 0.277 434 S C -1.676 172.965 174.600 0.068 0.000 1.170 434 S CA -0.681 57.476 58.200 -0.072 0.000 0.994 434 S CB -0.036 63.135 63.200 -0.049 0.000 1.051 434 S HN 0.333 nan 8.310 nan 0.000 0.484 435 F N 2.520 122.489 119.950 0.032 0.000 2.645 435 F HA 0.836 5.366 4.527 0.004 0.000 0.310 435 F C -2.978 172.875 175.800 0.089 0.000 1.102 435 F CA -2.355 55.684 58.000 0.066 0.000 0.952 435 F CB 0.883 39.930 39.000 0.078 0.000 1.326 435 F HN 0.265 nan 8.300 nan 0.000 0.456 436 P HA 0.459 nan 4.420 nan 0.000 0.278 436 P C -0.968 176.606 177.300 0.457 0.000 1.238 436 P CA 0.114 63.401 63.100 0.311 0.000 0.794 436 P CB 1.953 33.816 31.700 0.272 0.000 0.955 437 A N 2.693 125.630 122.820 0.195 0.000 3.981 437 A HA 0.418 4.741 4.320 0.004 0.000 0.153 437 A C 1.700 179.078 177.584 -0.343 0.000 1.090 437 A CA -0.490 51.454 52.037 -0.155 0.000 0.990 437 A CB -0.608 18.394 19.000 0.004 0.000 1.553 437 A HN 0.452 nan 8.150 nan 0.000 0.696 438 L N -0.497 120.488 121.223 -0.396 0.000 2.046 438 L HA 0.205 4.547 4.340 0.004 0.000 0.208 438 L C 1.320 178.182 176.870 -0.013 0.000 1.077 438 L CA 1.417 56.164 54.840 -0.156 0.000 0.747 438 L CB -0.418 41.555 42.059 -0.143 0.000 0.896 438 L HN 0.944 nan 8.230 nan 0.000 0.432 439 G N -2.275 106.513 108.800 -0.020 0.000 2.315 439 G HA2 0.343 4.305 3.960 0.004 0.000 0.294 439 G HA3 0.343 4.305 3.960 0.004 0.000 0.294 439 G C -0.783 174.117 174.900 -0.000 0.000 1.300 439 G CA -0.438 44.665 45.100 0.006 0.000 0.843 439 G HN 0.164 nan 8.290 nan 0.000 0.527 440 G N -1.730 107.070 108.800 0.000 0.000 2.667 440 G HA2 0.564 4.526 3.960 0.004 0.000 0.250 440 G HA3 0.564 4.526 3.960 0.004 0.000 0.250 440 G C 1.281 176.176 174.900 -0.009 0.000 1.212 440 G CA 1.259 46.358 45.100 -0.002 0.000 0.874 440 G HN 2.377 nan 8.290 nan 0.000 0.561 441 G N -1.436 107.355 108.800 -0.015 0.000 2.131 441 G HA2 -0.159 3.804 3.960 0.004 0.000 0.223 441 G HA3 -0.159 3.804 3.960 0.004 0.000 0.223 441 G C 0.605 175.480 174.900 -0.041 0.000 0.990 441 G CA 0.693 45.776 45.100 -0.029 0.000 0.671 441 G HN 1.352 nan 8.290 nan 0.000 0.521 442 S N -0.912 114.766 115.700 -0.037 0.000 2.576 442 S HA 0.655 5.128 4.470 0.004 0.000 0.276 442 S C 1.500 176.010 174.600 -0.150 0.000 1.339 442 S CA 0.161 58.336 58.200 -0.042 0.000 1.039 442 S CB 0.900 64.096 63.200 -0.006 0.000 0.902 442 S HN 0.447 nan 8.310 nan 0.000 0.516 443 L N 2.106 123.215 121.223 -0.190 0.000 2.806 443 L HA 0.457 4.799 4.340 0.004 0.000 0.242 443 L C -0.912 175.537 176.870 -0.701 0.000 1.068 443 L CA 0.123 54.619 54.840 -0.574 0.000 0.923 443 L CB 0.361 42.016 42.059 -0.674 0.000 1.364 443 L HN 0.529 nan 8.230 nan 0.000 0.511 444 F N -0.136 119.892 119.950 0.129 0.000 2.569 444 F HA 0.494 5.024 4.527 0.005 0.000 0.312 444 F C -0.483 175.402 175.800 0.141 0.000 1.109 444 F CA -0.653 57.431 58.000 0.139 0.000 0.919 444 F CB 2.259 41.345 39.000 0.144 0.000 1.211 444 F HN -0.302 nan 8.300 nan 0.000 0.446 445 I N 2.926 123.666 120.570 0.282 0.000 2.530 445 I HA 0.679 4.852 4.170 0.004 0.000 0.297 445 I C -1.270 175.019 176.117 0.287 0.000 1.011 445 I CA -0.626 60.817 61.300 0.239 0.000 1.107 445 I CB 1.633 39.682 38.000 0.082 0.000 1.285 445 I HN 0.608 nan 8.210 nan 0.000 0.436 446 K N 3.631 124.262 120.400 0.385 0.000 2.546 446 K HA 0.676 4.998 4.320 0.004 0.000 0.264 446 K C -1.177 175.789 176.600 0.609 0.000 0.937 446 K CA -0.430 56.125 56.287 0.447 0.000 0.833 446 K CB 2.166 34.906 32.500 0.399 0.000 1.378 446 K HN 0.662 nan 8.250 nan 0.000 0.432 447 T N 0.445 115.325 114.554 0.543 0.000 2.711 447 T HA 0.456 4.809 4.350 0.004 0.000 0.302 447 T C -2.220 172.487 174.700 0.012 0.000 1.373 447 T CA -0.477 61.882 62.100 0.431 0.000 1.000 447 T CB 0.734 69.771 68.868 0.281 0.000 1.483 447 T HN 0.579 nan 8.240 nan 0.000 0.499 448 H N 0.086 118.936 119.070 -0.367 0.000 3.046 448 H HA 0.351 4.911 4.556 0.007 0.000 0.363 448 H C -2.453 172.760 175.328 -0.191 0.000 1.203 448 H CA -1.418 54.340 56.048 -0.483 0.000 1.169 448 H CB 2.411 31.459 29.762 -1.190 0.000 1.851 448 H HN 0.318 nan 8.280 nan 0.000 0.546 449 P HA -0.117 nan 4.420 nan 0.000 0.217 449 P C 0.733 178.075 177.300 0.071 0.000 1.148 449 P CA 1.202 64.223 63.100 -0.132 0.000 0.828 449 P CB 0.395 31.970 31.700 -0.209 0.000 0.783 450 N N -1.681 117.205 118.700 0.309 0.000 2.412 450 N HA 0.014 4.756 4.740 0.004 0.000 0.184 450 N C 0.515 176.115 175.510 0.150 0.000 1.101 450 N CA 0.479 53.658 53.050 0.214 0.000 0.881 450 N CB -0.100 38.514 38.487 0.212 0.000 0.969 450 N HN 0.075 nan 8.380 nan 0.000 0.459 451 S N 0.316 116.101 115.700 0.143 0.000 2.565 451 S HA 0.189 4.662 4.470 0.004 0.000 0.290 451 S C 0.820 175.434 174.600 0.024 0.000 1.150 451 S CA -0.644 57.653 58.200 0.162 0.000 1.058 451 S CB 1.292 64.686 63.200 0.323 0.000 1.032 451 S HN 0.305 nan 8.310 nan 0.000 0.510 452 Q N 2.005 121.706 119.800 -0.165 0.000 2.247 452 Q HA 0.232 4.575 4.340 0.004 0.000 0.204 452 Q C -1.115 174.569 176.000 -0.526 0.000 0.872 452 Q CA -0.124 55.456 55.803 -0.372 0.000 0.951 452 Q CB 0.022 28.461 28.738 -0.498 0.000 1.099 452 Q HN 0.638 nan 8.270 nan 0.000 0.501 453 Y N 0.485 120.831 120.300 0.076 0.000 2.468 453 Y HA 0.542 5.093 4.550 0.002 0.000 0.342 453 Y C -0.823 175.089 175.900 0.020 0.000 1.021 453 Y CA -1.776 56.310 58.100 -0.024 0.000 1.079 453 Y CB 1.793 40.161 38.460 -0.152 0.000 1.226 453 Y HN 0.062 nan 8.280 nan 0.000 0.460 454 L N 3.377 124.677 121.223 0.128 0.000 2.342 454 L HA 0.530 4.872 4.340 0.004 0.000 0.276 454 L C -1.877 175.145 176.870 0.253 0.000 0.997 454 L CA -0.834 54.128 54.840 0.203 0.000 0.838 454 L CB 0.161 42.261 42.059 0.069 0.000 1.224 454 L HN 0.448 nan 8.230 nan 0.000 0.416 455 Y N 4.054 124.578 120.300 0.374 0.000 2.323 455 Y HA 0.668 5.220 4.550 0.003 0.000 0.331 455 Y C -0.089 175.995 175.900 0.307 0.000 1.092 455 Y CA -0.717 57.590 58.100 0.344 0.000 1.150 455 Y CB 1.744 40.477 38.460 0.455 0.000 1.200 455 Y HN 0.271 nan 8.280 nan 0.000 0.472 456 V N 3.618 123.741 119.914 0.349 0.000 2.524 456 V HA 0.240 4.363 4.120 0.004 0.000 0.297 456 V C -0.723 175.453 176.094 0.136 0.000 1.035 456 V CA -1.110 61.337 62.300 0.245 0.000 0.867 456 V CB 1.375 33.329 31.823 0.218 0.000 1.004 456 V HN 0.823 nan 8.190 nan 0.000 0.426 457 D N 3.974 124.480 120.400 0.176 0.000 2.451 457 D HA 0.697 5.340 4.640 0.004 0.000 0.259 457 D C 0.302 176.633 176.300 0.052 0.000 1.201 457 D CA -0.373 53.688 54.000 0.103 0.000 1.028 457 D CB 1.636 42.559 40.800 0.207 0.000 1.095 457 D HN 0.710 nan 8.370 nan 0.000 0.539 458 A N -0.696 122.143 122.820 0.031 0.000 2.958 458 A HA 0.308 4.631 4.320 0.004 0.000 0.214 458 A C 1.048 178.649 177.584 0.028 0.000 0.902 458 A CA -0.393 51.650 52.037 0.010 0.000 1.136 458 A CB -0.660 18.326 19.000 -0.022 0.000 1.250 458 A HN 0.454 nan 8.150 nan 0.000 0.497 459 T N 0.756 115.355 114.554 0.075 0.000 2.649 459 T HA -0.208 4.144 4.350 0.004 0.000 0.268 459 T C 1.398 176.148 174.700 0.084 0.000 1.036 459 T CA 1.975 64.150 62.100 0.126 0.000 1.157 459 T CB -0.329 68.674 68.868 0.225 0.000 0.861 459 T HN 0.481 nan 8.240 nan 0.000 0.445 460 L N 0.870 122.119 121.223 0.044 0.000 2.629 460 L HA 0.211 4.553 4.340 0.004 0.000 0.230 460 L C 1.032 177.896 176.870 -0.008 0.000 1.151 460 L CA -0.369 54.481 54.840 0.016 0.000 0.924 460 L CB -0.441 41.622 42.059 0.006 0.000 1.137 460 L HN 0.241 nan 8.230 nan 0.000 0.457 461 N N 2.353 121.048 118.700 -0.008 0.000 2.492 461 N HA 0.035 4.777 4.740 0.004 0.000 0.260 461 N C -1.552 173.943 175.510 -0.024 0.000 1.215 461 N CA -0.918 52.123 53.050 -0.016 0.000 0.923 461 N CB 1.561 40.039 38.487 -0.016 0.000 1.092 461 N HN -0.044 nan 8.380 nan 0.000 0.448 462 P HA -0.021 nan 4.420 nan 0.000 0.237 462 P C -0.218 177.062 177.300 -0.032 0.000 1.178 462 P CA 0.760 63.840 63.100 -0.033 0.000 0.766 462 P CB 0.303 31.984 31.700 -0.031 0.000 0.876 463 E N -0.046 120.137 120.200 -0.028 0.000 2.115 463 E HA 0.414 4.767 4.350 0.004 0.000 0.282 463 E C 1.151 177.731 176.600 -0.033 0.000 0.987 463 E CA -0.454 55.929 56.400 -0.028 0.000 0.797 463 E CB 1.049 30.735 29.700 -0.023 0.000 1.086 463 E HN -0.111 nan 8.360 nan 0.000 0.397 464 A N 4.399 127.197 122.820 -0.037 0.000 1.927 464 A HA -0.280 4.042 4.320 0.004 0.000 0.220 464 A C 1.925 179.482 177.584 -0.046 0.000 1.185 464 A CA 2.063 54.075 52.037 -0.042 0.000 0.639 464 A CB -0.449 18.526 19.000 -0.042 0.000 0.820 464 A HN 0.770 nan 8.150 nan 0.000 0.451 465 E N -0.037 120.136 120.200 -0.045 0.000 2.077 465 E HA -0.129 4.224 4.350 0.004 0.000 0.193 465 E C 1.763 178.326 176.600 -0.062 0.000 0.989 465 E CA 1.438 57.805 56.400 -0.056 0.000 0.800 465 E CB -0.294 29.377 29.700 -0.048 0.000 0.746 465 E HN 0.685 nan 8.360 nan 0.000 0.452 466 I N 0.142 120.684 120.570 -0.046 0.000 2.233 466 I HA -0.227 3.945 4.170 0.004 0.000 0.243 466 I C 2.283 178.370 176.117 -0.050 0.000 1.093 466 I CA 1.255 62.528 61.300 -0.045 0.000 1.380 466 I CB -0.447 37.537 38.000 -0.026 0.000 1.067 466 I HN 0.149 nan 8.210 nan 0.000 0.413 467 S N 0.716 116.394 115.700 -0.037 0.000 2.469 467 S HA -0.069 4.404 4.470 0.004 0.000 0.238 467 S C 1.824 176.408 174.600 -0.026 0.000 0.998 467 S CA 0.972 59.160 58.200 -0.020 0.000 0.957 467 S CB -0.731 62.461 63.200 -0.013 0.000 0.764 467 S HN 0.492 nan 8.310 nan 0.000 0.514 468 G N 0.020 108.787 108.800 -0.056 0.000 3.189 468 G HA2 0.483 4.446 3.960 0.004 0.000 0.225 468 G HA3 0.483 4.446 3.960 0.004 0.000 0.225 468 G C 0.053 174.866 174.900 -0.145 0.000 1.159 468 G CA -0.245 44.809 45.100 -0.077 0.000 0.763 468 G HN 0.478 nan 8.290 nan 0.000 0.549 469 S N -1.493 114.114 115.700 -0.155 0.000 2.709 469 S HA 0.751 5.224 4.470 0.004 0.000 0.302 469 S C -1.052 173.405 174.600 -0.238 0.000 1.127 469 S CA -0.532 57.531 58.200 -0.228 0.000 0.905 469 S CB 2.584 65.670 63.200 -0.190 0.000 1.151 469 S HN -0.039 nan 8.310 nan 0.000 0.510 470 V N 0.974 120.710 119.914 -0.297 0.000 2.760 470 V HA 0.756 4.879 4.120 0.004 0.000 0.309 470 V C -0.319 175.649 176.094 -0.209 0.000 1.077 470 V CA -0.822 61.316 62.300 -0.271 0.000 0.910 470 V CB 1.703 33.235 31.823 -0.486 0.000 1.008 470 V HN 1.037 nan 8.190 nan 0.000 0.424 471 A N 3.918 126.611 122.820 -0.213 0.000 2.309 471 A HA 0.826 5.148 4.320 0.004 0.000 0.298 471 A C -0.681 176.742 177.584 -0.269 0.000 1.165 471 A CA -0.402 51.418 52.037 -0.362 0.000 0.821 471 A CB 1.019 19.518 19.000 -0.836 0.000 1.102 471 A HN 0.825 nan 8.150 nan 0.000 0.500 472 V N 2.822 122.543 119.914 -0.321 0.000 2.482 472 V HA 0.401 4.524 4.120 0.004 0.000 0.295 472 V C -1.087 174.844 176.094 -0.273 0.000 1.026 472 V CA -0.261 61.844 62.300 -0.324 0.000 0.856 472 V CB 0.815 32.363 31.823 -0.458 0.000 1.001 472 V HN 0.724 nan 8.190 nan 0.000 0.424 473 F N 1.994 121.960 119.950 0.026 0.000 2.399 473 F HA 0.468 4.998 4.527 0.004 0.000 0.334 473 F C 0.572 176.442 175.800 0.117 0.000 1.097 473 F CA -0.558 57.493 58.000 0.086 0.000 1.076 473 F CB 1.150 40.195 39.000 0.075 0.000 1.162 473 F HN 0.422 nan 8.300 nan 0.000 0.495 474 D N 3.277 123.847 120.400 0.283 0.000 2.411 474 D HA 0.209 4.852 4.640 0.004 0.000 0.225 474 D C 1.126 177.417 176.300 -0.015 0.000 1.156 474 D CA 0.138 54.236 54.000 0.162 0.000 0.874 474 D CB 0.480 41.374 40.800 0.156 0.000 1.034 474 D HN 0.498 nan 8.370 nan 0.000 0.502 475 I N 3.170 123.659 120.570 -0.135 0.000 2.208 475 I HA -0.294 3.879 4.170 0.004 0.000 0.245 475 I C 2.267 178.279 176.117 -0.175 0.000 1.097 475 I CA 0.981 62.150 61.300 -0.218 0.000 1.363 475 I CB -0.010 37.787 38.000 -0.339 0.000 1.051 475 I HN 0.347 nan 8.210 nan 0.000 0.413 476 K N 0.730 121.034 120.400 -0.159 0.000 2.152 476 K HA -0.142 4.180 4.320 0.004 0.000 0.206 476 K C 1.998 178.530 176.600 -0.114 0.000 1.048 476 K CA 1.492 57.703 56.287 -0.126 0.000 0.933 476 K CB -0.202 32.230 32.500 -0.114 0.000 0.721 476 K HN 0.351 nan 8.250 nan 0.000 0.447 477 A N 0.675 123.437 122.820 -0.096 0.000 2.208 477 A HA 0.088 4.410 4.320 0.004 0.000 0.209 477 A C 0.802 178.320 177.584 -0.110 0.000 1.161 477 A CA 0.029 52.020 52.037 -0.077 0.000 0.782 477 A CB -0.197 18.783 19.000 -0.034 0.000 0.816 477 A HN 0.148 nan 8.150 nan 0.000 0.477 478 M N 0.857 120.351 119.600 -0.176 0.000 2.238 478 M HA 0.091 4.574 4.480 0.004 0.000 0.350 478 M C 1.395 177.534 176.300 -0.268 0.000 1.321 478 M CA 0.600 55.758 55.300 -0.237 0.000 1.097 478 M CB 0.890 33.274 32.600 -0.360 0.000 1.713 478 M HN 0.433 nan 8.290 nan 0.000 0.455 479 T N -2.215 112.260 114.554 -0.132 0.000 2.978 479 T HA 0.264 4.617 4.350 0.004 0.000 0.248 479 T C 1.295 175.947 174.700 -0.079 0.000 1.018 479 T CA 0.397 62.438 62.100 -0.099 0.000 1.026 479 T CB 0.210 69.042 68.868 -0.061 0.000 1.032 479 T HN 0.969 nan 8.240 nan 0.000 0.485 480 G N 3.296 112.099 108.800 0.005 0.000 2.198 480 G HA2 -0.256 3.707 3.960 0.004 0.000 0.260 480 G HA3 -0.256 3.707 3.960 0.004 0.000 0.260 480 G C 0.302 175.235 174.900 0.055 0.000 1.025 480 G CA 0.475 45.549 45.100 -0.043 0.000 0.769 480 G HN 0.774 nan 8.290 nan 0.000 0.507 481 D N -0.861 119.567 120.400 0.047 0.000 2.340 481 D HA 0.364 5.006 4.640 0.004 0.000 0.220 481 D C 1.828 178.180 176.300 0.087 0.000 1.039 481 D CA 0.683 54.717 54.000 0.057 0.000 0.866 481 D CB -0.414 40.401 40.800 0.025 0.000 0.913 481 D HN 1.546 nan 8.370 nan 0.000 0.523 482 G N -0.064 108.810 108.800 0.123 0.000 2.232 482 G HA2 -0.273 3.689 3.960 0.004 0.000 0.226 482 G HA3 -0.273 3.689 3.960 0.004 0.000 0.226 482 G C 0.504 175.467 174.900 0.105 0.000 0.996 482 G CA 0.291 45.465 45.100 0.122 0.000 0.626 482 G HN 0.785 nan 8.290 nan 0.000 0.509 483 S N 0.274 116.021 115.700 0.079 0.000 2.655 483 S HA 0.580 5.053 4.470 0.004 0.000 0.265 483 S C -0.494 174.151 174.600 0.075 0.000 1.240 483 S CA -0.233 58.007 58.200 0.066 0.000 0.986 483 S CB 1.515 64.737 63.200 0.037 0.000 0.985 483 S HN 0.138 nan 8.310 nan 0.000 0.562 484 D N 2.345 122.794 120.400 0.082 0.000 2.313 484 D HA 0.423 5.066 4.640 0.004 0.000 0.239 484 D C -2.389 173.938 176.300 0.045 0.000 1.142 484 D CA -1.281 52.785 54.000 0.111 0.000 0.847 484 D CB 0.762 41.674 40.800 0.186 0.000 1.082 484 D HN 0.349 nan 8.370 nan 0.000 0.480 485 P HA 0.045 nan 4.420 nan 0.000 0.267 485 P C -0.060 177.363 177.300 0.205 0.000 1.205 485 P CA 0.036 63.109 63.100 -0.044 0.000 0.765 485 P CB 0.786 32.285 31.700 -0.336 0.000 0.828 486 E N 2.072 122.326 120.200 0.091 0.000 2.392 486 E HA 0.372 4.724 4.350 0.004 0.000 0.259 486 E C -0.321 176.268 176.600 -0.018 0.000 1.108 486 E CA -0.049 56.332 56.400 -0.032 0.000 0.916 486 E CB 0.222 29.860 29.700 -0.103 0.000 0.989 486 E HN 0.406 nan 8.360 nan 0.000 0.432 487 F N -1.811 117.987 119.950 -0.254 0.000 2.601 487 F HA 0.542 5.071 4.527 0.003 0.000 0.309 487 F C -0.696 174.905 175.800 -0.332 0.000 1.089 487 F CA -1.368 56.317 58.000 -0.525 0.000 0.940 487 F CB 1.059 39.347 39.000 -1.186 0.000 1.273 487 F HN -0.030 nan 8.300 nan 0.000 0.450 488 K N 1.567 121.910 120.400 -0.095 0.000 2.143 488 K HA 0.469 4.792 4.320 0.004 0.000 0.272 488 K C -0.839 175.755 176.600 -0.010 0.000 1.001 488 K CA -0.616 55.610 56.287 -0.103 0.000 0.915 488 K CB 1.902 34.321 32.500 -0.135 0.000 1.047 488 K HN 0.820 nan 8.250 nan 0.000 0.458 489 T N 3.865 118.401 114.554 -0.029 0.000 2.743 489 T HA 0.330 4.683 4.350 0.004 0.000 0.292 489 T C 0.117 174.706 174.700 -0.184 0.000 0.972 489 T CA -0.580 61.492 62.100 -0.047 0.000 0.967 489 T CB 0.332 69.196 68.868 -0.007 0.000 0.926 489 T HN 0.250 nan 8.240 nan 0.000 0.459 490 L N 6.449 127.504 121.223 -0.279 0.000 2.264 490 L HA 0.357 4.699 4.340 0.004 0.000 0.289 490 L C -1.738 174.729 176.870 -0.672 0.000 1.044 490 L CA -2.237 52.293 54.840 -0.517 0.000 0.807 490 L CB 1.266 43.046 42.059 -0.465 0.000 1.192 490 L HN 0.359 nan 8.230 nan 0.000 0.425 491 P HA 0.071 nan 4.420 nan 0.000 0.225 491 P C 1.000 177.759 177.300 -0.901 0.000 1.813 491 P CA -0.302 62.357 63.100 -0.734 0.000 1.013 491 P CB 0.222 31.569 31.700 -0.589 0.000 1.961 492 I N 1.531 121.694 120.570 -0.678 0.000 2.118 492 I HA -0.264 3.909 4.170 0.004 0.000 0.241 492 I C 2.374 178.397 176.117 -0.156 0.000 1.070 492 I CA 1.761 62.825 61.300 -0.392 0.000 1.327 492 I CB -1.976 35.826 38.000 -0.330 0.000 1.034 492 I HN 0.156 nan 8.210 nan 0.000 0.405 493 A N 0.192 122.923 122.820 -0.148 0.000 1.902 493 A HA -0.249 4.074 4.320 0.004 0.000 0.217 493 A C 2.388 179.950 177.584 -0.036 0.000 1.181 493 A CA 1.837 53.839 52.037 -0.058 0.000 0.623 493 A CB -0.733 18.233 19.000 -0.056 0.000 0.818 493 A HN 0.541 nan 8.150 nan 0.000 0.443 494 E N -1.181 118.964 120.200 -0.090 0.000 2.058 494 E HA -0.237 4.116 4.350 0.004 0.000 0.194 494 E C 1.731 178.397 176.600 0.110 0.000 0.997 494 E CA 1.438 57.820 56.400 -0.030 0.000 0.801 494 E CB -0.220 29.424 29.700 -0.094 0.000 0.746 494 E HN 0.763 nan 8.360 nan 0.000 0.450 495 W N 0.285 121.546 121.300 -0.066 0.000 2.350 495 W HA -0.039 4.628 4.660 0.012 0.000 0.289 495 W C 2.336 178.801 176.519 -0.090 0.000 1.215 495 W CA 1.046 58.344 57.345 -0.079 0.000 1.236 495 W CB -0.982 28.426 29.460 -0.086 0.000 1.130 495 W HN 0.217 nan 8.180 nan 0.000 0.541 496 A N -0.250 122.656 122.820 0.143 0.000 2.119 496 A HA 0.288 4.610 4.320 0.004 0.000 0.217 496 A C 1.755 179.348 177.584 0.015 0.000 1.153 496 A CA 1.264 53.328 52.037 0.044 0.000 0.692 496 A CB -0.994 18.025 19.000 0.032 0.000 0.799 496 A HN 0.564 nan 8.150 nan 0.000 0.458 497 G N -0.432 108.386 108.800 0.030 0.000 2.359 497 G HA2 -0.215 3.748 3.960 0.004 0.000 0.298 497 G HA3 -0.215 3.748 3.960 0.004 0.000 0.298 497 G C -0.193 174.707 174.900 -0.000 0.000 1.030 497 G CA 0.453 45.559 45.100 0.010 0.000 1.149 497 G HN 0.518 nan 8.290 nan 0.000 0.512 498 I N 0.629 121.200 120.570 0.002 0.000 2.362 498 I HA 0.249 4.422 4.170 0.004 0.000 0.289 498 I C 1.631 177.745 176.117 -0.005 0.000 0.994 498 I CA -0.654 60.646 61.300 -0.001 0.000 1.158 498 I CB 1.539 39.542 38.000 0.006 0.000 1.315 498 I HN 0.178 nan 8.210 nan 0.000 0.451 499 T N 3.822 118.372 114.554 -0.006 0.000 2.770 499 T HA -0.091 4.261 4.350 0.004 0.000 0.263 499 T C 0.739 175.432 174.700 -0.011 0.000 1.039 499 T CA 0.845 62.940 62.100 -0.009 0.000 1.142 499 T CB -0.126 68.737 68.868 -0.008 0.000 0.868 499 T HN 0.716 nan 8.240 nan 0.000 0.435 500 E N 1.289 121.484 120.200 -0.010 0.000 2.373 500 E HA 0.439 4.792 4.350 0.004 0.000 0.263 500 E C 0.880 177.468 176.600 -0.019 0.000 1.073 500 E CA -0.258 56.135 56.400 -0.013 0.000 0.894 500 E CB 0.525 30.220 29.700 -0.009 0.000 1.008 500 E HN 0.346 nan 8.360 nan 0.000 0.420 501 G N 2.243 111.027 108.800 -0.026 0.000 2.633 501 G HA2 -0.306 3.656 3.960 0.004 0.000 0.263 501 G HA3 -0.306 3.656 3.960 0.004 0.000 0.263 501 G C -0.631 174.244 174.900 -0.041 0.000 1.310 501 G CA 0.290 45.368 45.100 -0.038 0.000 0.914 501 G HN 0.595 nan 8.290 nan 0.000 0.569 502 Q N 1.125 120.891 119.800 -0.055 0.000 3.122 502 Q HA 0.416 4.759 4.340 0.004 0.000 0.282 502 Q C -2.164 173.797 176.000 -0.065 0.000 0.947 502 Q CA -1.172 54.598 55.803 -0.055 0.000 0.812 502 Q CB 1.632 30.334 28.738 -0.059 0.000 1.333 502 Q HN 0.665 nan 8.270 nan 0.000 0.430 503 P HA -0.013 nan 4.420 nan 0.000 0.266 503 P C -0.597 176.701 177.300 -0.004 0.000 1.195 503 P CA 0.043 63.127 63.100 -0.027 0.000 0.768 503 P CB 0.917 32.625 31.700 0.013 0.000 0.838 504 R N 1.531 122.048 120.500 0.029 0.000 2.393 504 R HA 0.467 4.809 4.340 0.004 0.000 0.310 504 R C -0.387 176.045 176.300 0.221 0.000 0.968 504 R CA -1.126 55.033 56.100 0.099 0.000 0.867 504 R CB 1.396 31.748 30.300 0.087 0.000 1.124 504 R HN 0.265 nan 8.270 nan 0.000 0.450 505 V N 3.799 123.801 119.914 0.147 0.000 2.583 505 V HA 0.287 4.410 4.120 0.004 0.000 0.287 505 V C -0.069 176.172 176.094 0.244 0.000 1.051 505 V CA -0.234 62.161 62.300 0.158 0.000 1.010 505 V CB 1.468 33.295 31.823 0.006 0.000 0.988 505 V HN 0.496 nan 8.190 nan 0.000 0.478 506 V N 5.369 125.463 119.914 0.300 0.000 2.851 506 V HA 0.508 4.630 4.120 0.004 0.000 0.307 506 V C -0.513 175.724 176.094 0.240 0.000 1.129 506 V CA -0.353 62.142 62.300 0.325 0.000 0.932 506 V CB 1.745 33.765 31.823 0.328 0.000 1.024 506 V HN 1.061 nan 8.190 nan 0.000 0.426 507 Q N 3.216 123.169 119.800 0.254 0.000 2.588 507 Q HA -0.132 4.210 4.340 0.004 0.000 0.234 507 Q C -0.049 175.847 176.000 -0.174 0.000 1.382 507 Q CA 0.819 56.545 55.803 -0.129 0.000 0.700 507 Q CB -0.872 27.416 28.738 -0.751 0.000 0.808 507 Q HN 1.459 nan 8.270 nan 0.000 0.310 508 G N 2.975 111.684 108.800 -0.152 0.000 2.467 508 G HA2 0.385 4.348 3.960 0.004 0.000 0.257 508 G HA3 0.385 4.348 3.960 0.004 0.000 0.257 508 G C -0.566 174.078 174.900 -0.426 0.000 1.227 508 G CA 0.163 44.812 45.100 -0.751 0.000 0.835 508 G HN 0.540 nan 8.290 nan 0.000 0.556 509 E N 0.670 120.598 120.200 -0.453 0.000 2.291 509 E HA 0.492 4.844 4.350 0.004 0.000 0.276 509 E C -1.382 175.157 176.600 -0.101 0.000 0.896 509 E CA -0.695 55.606 56.400 -0.166 0.000 0.774 509 E CB 0.888 30.482 29.700 -0.175 0.000 1.227 509 E HN 0.240 nan 8.360 nan 0.000 0.413 510 F N 2.876 122.816 119.950 -0.016 0.000 2.370 510 F HA 0.356 4.884 4.527 0.001 0.000 0.324 510 F C 1.311 177.118 175.800 0.013 0.000 1.116 510 F CA -0.344 57.678 58.000 0.036 0.000 1.123 510 F CB 0.646 39.672 39.000 0.043 0.000 1.238 510 F HN 0.532 nan 8.300 nan 0.000 0.536 511 N N 1.221 120.122 118.700 0.336 0.000 2.327 511 N HA 0.060 4.803 4.740 0.004 0.000 0.257 511 N C 0.680 176.235 175.510 0.074 0.000 1.281 511 N CA -0.495 52.688 53.050 0.221 0.000 0.942 511 N CB 0.240 38.944 38.487 0.361 0.000 1.199 511 N HN 0.673 nan 8.380 nan 0.000 0.532 512 K N -0.768 119.646 120.400 0.023 0.000 2.063 512 K HA -0.160 4.162 4.320 0.004 0.000 0.208 512 K C 0.143 176.711 176.600 -0.053 0.000 1.048 512 K CA 1.616 57.897 56.287 -0.009 0.000 0.928 512 K CB -0.134 32.305 32.500 -0.102 0.000 0.713 512 K HN 0.456 nan 8.250 nan 0.000 0.442 513 D N -0.471 119.901 120.400 -0.046 0.000 2.363 513 D HA 0.021 4.663 4.640 0.004 0.000 0.220 513 D C 0.813 177.011 176.300 -0.170 0.000 0.994 513 D CA 1.080 55.047 54.000 -0.056 0.000 0.890 513 D CB 0.163 40.962 40.800 -0.000 0.000 0.906 513 D HN 0.530 nan 8.370 nan 0.000 0.530 514 G N 0.951 109.539 108.800 -0.353 0.000 2.221 514 G HA2 -0.317 3.646 3.960 0.004 0.000 0.265 514 G HA3 -0.317 3.646 3.960 0.004 0.000 0.265 514 G C 1.048 175.944 174.900 -0.007 0.000 1.041 514 G CA 1.149 45.810 45.100 -0.732 0.000 0.807 514 G HN 0.430 nan 8.290 nan 0.000 0.502 515 T N -3.794 110.854 114.554 0.157 0.000 3.001 515 T HA 0.469 4.822 4.350 0.004 0.000 0.251 515 T C 0.501 175.363 174.700 0.269 0.000 1.040 515 T CA 0.792 63.023 62.100 0.217 0.000 0.985 515 T CB 0.868 69.823 68.868 0.146 0.000 1.011 515 T HN 0.511 nan 8.240 nan 0.000 0.509 516 E N 0.301 120.673 120.200 0.286 0.000 2.314 516 E HA 0.634 4.987 4.350 0.004 0.000 0.272 516 E C -1.959 174.668 176.600 0.045 0.000 0.884 516 E CA -0.973 55.552 56.400 0.209 0.000 0.753 516 E CB 3.332 33.207 29.700 0.291 0.000 1.213 516 E HN 0.065 nan 8.360 nan 0.000 0.432 517 V N 2.891 122.683 119.914 -0.203 0.000 2.588 517 V HA 0.513 4.636 4.120 0.004 0.000 0.304 517 V C -1.670 174.267 176.094 -0.262 0.000 1.042 517 V CA -0.485 61.441 62.300 -0.623 0.000 0.877 517 V CB 0.722 31.651 31.823 -1.490 0.000 0.996 517 V HN 0.584 nan 8.190 nan 0.000 0.425 518 W N 5.592 126.509 121.300 -0.637 0.000 2.512 518 W HA 0.762 5.422 4.660 0.000 0.000 0.335 518 W C -0.643 175.414 176.519 -0.771 0.000 1.088 518 W CA -1.082 55.953 57.345 -0.518 0.000 1.236 518 W CB 1.109 30.308 29.460 -0.434 0.000 1.307 518 W HN 0.392 nan 8.180 nan 0.000 0.567 519 F N 0.724 120.700 119.950 0.044 0.000 2.576 519 F HA 0.456 4.985 4.527 0.003 0.000 0.313 519 F C 0.316 176.126 175.800 0.017 0.000 1.078 519 F CA -1.100 56.906 58.000 0.010 0.000 0.921 519 F CB 1.748 40.747 39.000 -0.003 0.000 1.232 519 F HN -0.035 nan 8.300 nan 0.000 0.459 520 S N 1.312 117.132 115.700 0.201 0.000 2.499 520 S HA 0.539 5.011 4.470 0.004 0.000 0.279 520 S C -0.587 174.133 174.600 0.199 0.000 1.219 520 S CA -0.671 57.614 58.200 0.143 0.000 1.062 520 S CB 1.373 64.608 63.200 0.059 0.000 0.978 520 S HN 0.324 nan 8.310 nan 0.000 0.489 521 V N 4.383 124.401 119.914 0.173 0.000 2.259 521 V HA 0.203 4.326 4.120 0.004 0.000 0.267 521 V C -0.719 175.523 176.094 0.246 0.000 1.051 521 V CA -0.689 61.714 62.300 0.172 0.000 0.830 521 V CB -0.136 31.746 31.823 0.099 0.000 1.080 521 V HN 0.898 nan 8.190 nan 0.000 0.467 522 W N 6.266 127.605 121.300 0.065 0.000 2.387 522 W HA 0.508 5.170 4.660 0.004 0.000 0.310 522 W C -0.144 176.418 176.519 0.071 0.000 1.181 522 W CA -0.571 56.820 57.345 0.077 0.000 1.333 522 W CB 0.511 30.035 29.460 0.107 0.000 1.286 522 W HN 0.419 nan 8.180 nan 0.000 0.455 523 N N 2.582 121.373 118.700 0.151 0.000 2.531 523 N HA 0.608 5.351 4.740 0.004 0.000 0.290 523 N C 0.094 175.588 175.510 -0.027 0.000 1.257 523 N CA -0.343 52.682 53.050 -0.041 0.000 0.863 523 N CB 1.621 40.120 38.487 0.020 0.000 1.320 523 N HN 0.514 nan 8.380 nan 0.000 0.538 524 G N -0.031 108.734 108.800 -0.058 0.000 2.684 524 G HA2 0.030 3.993 3.960 0.004 0.000 0.255 524 G HA3 0.030 3.993 3.960 0.004 0.000 0.255 524 G C 0.917 175.870 174.900 0.090 0.000 1.219 524 G CA -0.127 44.984 45.100 0.018 0.000 0.901 524 G HN 0.667 nan 8.290 nan 0.000 0.548 525 K N -0.744 119.726 120.400 0.115 0.000 2.113 525 K HA -0.125 4.197 4.320 0.004 0.000 0.208 525 K C 0.744 177.387 176.600 0.073 0.000 1.047 525 K CA 1.777 58.128 56.287 0.107 0.000 0.928 525 K CB 0.015 32.579 32.500 0.106 0.000 0.716 525 K HN 0.456 nan 8.250 nan 0.000 0.446 526 D N 0.681 121.114 120.400 0.055 0.000 2.395 526 D HA 0.058 4.700 4.640 0.004 0.000 0.226 526 D C -0.132 176.186 176.300 0.030 0.000 1.146 526 D CA 0.313 54.337 54.000 0.039 0.000 0.830 526 D CB 0.558 41.377 40.800 0.032 0.000 0.958 526 D HN 0.354 nan 8.370 nan 0.000 0.501 527 Q N 0.056 119.877 119.800 0.035 0.000 2.552 527 Q HA 0.343 4.685 4.340 0.004 0.000 0.289 527 Q C -0.446 175.576 176.000 0.037 0.000 1.097 527 Q CA -0.837 54.981 55.803 0.025 0.000 0.812 527 Q CB 2.247 30.990 28.738 0.009 0.000 1.460 527 Q HN -0.045 nan 8.270 nan 0.000 0.452 528 E N 0.464 120.681 120.200 0.028 0.000 2.259 528 E HA 0.340 4.693 4.350 0.004 0.000 0.281 528 E C -1.044 175.585 176.600 0.048 0.000 1.027 528 E CA 0.026 56.446 56.400 0.033 0.000 0.838 528 E CB 0.919 30.629 29.700 0.018 0.000 1.066 528 E HN 0.439 nan 8.360 nan 0.000 0.401 529 S N 1.157 116.895 115.700 0.063 0.000 2.745 529 S HA 0.939 5.412 4.470 0.004 0.000 0.306 529 S C -1.235 173.400 174.600 0.058 0.000 1.137 529 S CA -0.396 57.857 58.200 0.089 0.000 0.900 529 S CB 1.872 65.159 63.200 0.144 0.000 1.176 529 S HN 0.732 nan 8.310 nan 0.000 0.520 530 A N 0.488 123.345 122.820 0.062 0.000 2.566 530 A HA 0.724 5.047 4.320 0.004 0.000 0.290 530 A C -2.236 175.360 177.584 0.020 0.000 1.071 530 A CA -0.682 51.366 52.037 0.018 0.000 0.658 530 A CB 0.642 19.637 19.000 -0.009 0.000 1.285 530 A HN 0.609 nan 8.150 nan 0.000 0.427 531 L N 0.536 121.734 121.223 -0.041 0.000 2.346 531 L HA 0.723 5.065 4.340 0.004 0.000 0.274 531 L C -0.934 175.840 176.870 -0.160 0.000 1.007 531 L CA -1.119 53.680 54.840 -0.069 0.000 0.818 531 L CB 1.892 43.883 42.059 -0.113 0.000 1.284 531 L HN 0.447 nan 8.230 nan 0.000 0.424 532 V N 3.312 123.165 119.914 -0.102 0.000 2.448 532 V HA 0.404 4.527 4.120 0.004 0.000 0.295 532 V C -0.159 175.812 176.094 -0.205 0.000 1.025 532 V CA -0.628 61.608 62.300 -0.107 0.000 0.859 532 V CB 2.361 34.244 31.823 0.100 0.000 0.988 532 V HN 0.419 nan 8.190 nan 0.000 0.431 533 V N 5.861 125.527 119.914 -0.413 0.000 2.398 533 V HA 0.486 4.609 4.120 0.004 0.000 0.286 533 V C -0.106 175.877 176.094 -0.185 0.000 1.026 533 V CA -0.540 61.451 62.300 -0.515 0.000 0.868 533 V CB 1.762 33.024 31.823 -0.935 0.000 0.982 533 V HN 0.597 nan 8.190 nan 0.000 0.443 534 V N 3.409 123.310 119.914 -0.022 0.000 2.483 534 V HA 0.314 4.436 4.120 0.004 0.000 0.295 534 V C -0.125 176.018 176.094 0.081 0.000 1.035 534 V CA -0.693 61.668 62.300 0.102 0.000 0.896 534 V CB 1.951 33.951 31.823 0.295 0.000 0.986 534 V HN 0.984 nan 8.190 nan 0.000 0.447 535 D N 2.396 122.843 120.400 0.078 0.000 2.338 535 D HA 0.070 4.712 4.640 0.004 0.000 0.255 535 D C 0.950 177.368 176.300 0.197 0.000 1.237 535 D CA 0.033 54.101 54.000 0.113 0.000 0.883 535 D CB 1.048 41.890 40.800 0.071 0.000 1.087 535 D HN 0.705 nan 8.370 nan 0.000 0.485 536 D N 2.990 123.548 120.400 0.265 0.000 2.144 536 D HA -0.192 4.451 4.640 0.004 0.000 0.199 536 D C 1.372 177.936 176.300 0.440 0.000 0.984 536 D CA 1.163 55.419 54.000 0.427 0.000 0.834 536 D CB 0.391 41.519 40.800 0.545 0.000 0.955 536 D HN 0.209 nan 8.370 nan 0.000 0.465 537 K N -0.532 120.059 120.400 0.317 0.000 2.097 537 K HA -0.063 4.260 4.320 0.004 0.000 0.205 537 K C 2.227 178.990 176.600 0.271 0.000 1.050 537 K CA 1.687 58.149 56.287 0.291 0.000 0.938 537 K CB -0.758 31.854 32.500 0.187 0.000 0.718 537 K HN 0.446 nan 8.250 nan 0.000 0.442 538 T N -2.163 112.502 114.554 0.184 0.000 2.990 538 T HA 0.221 4.574 4.350 0.004 0.000 0.250 538 T C 0.988 175.733 174.700 0.075 0.000 1.041 538 T CA -0.195 61.976 62.100 0.119 0.000 1.010 538 T CB -0.004 68.908 68.868 0.074 0.000 1.003 538 T HN 0.180 nan 8.240 nan 0.000 0.499 539 L N 0.406 121.681 121.223 0.087 0.000 4.089 539 L HA -0.166 4.177 4.340 0.004 0.000 0.408 539 L C -0.282 176.693 176.870 0.176 0.000 1.184 539 L CA 0.473 55.361 54.840 0.081 0.000 0.947 539 L CB -1.974 40.016 42.059 -0.115 0.000 2.066 539 L HN 0.523 nan 8.230 nan 0.000 0.851 540 E N 0.139 120.387 120.200 0.081 0.000 2.222 540 E HA 0.521 4.873 4.350 0.004 0.000 0.267 540 E C -0.221 176.206 176.600 -0.289 0.000 0.963 540 E CA -1.247 55.105 56.400 -0.081 0.000 0.837 540 E CB 2.170 31.808 29.700 -0.103 0.000 1.183 540 E HN 0.096 nan 8.360 nan 0.000 0.403 541 L N 2.362 123.078 121.223 -0.845 0.000 2.499 541 L HA -0.017 4.325 4.340 0.004 0.000 0.273 541 L C 0.762 177.388 176.870 -0.407 0.000 1.195 541 L CA 0.737 55.067 54.840 -0.849 0.000 0.882 541 L CB 0.499 41.766 42.059 -1.320 0.000 1.133 541 L HN 0.462 nan 8.230 nan 0.000 0.483 542 K N 3.114 123.351 120.400 -0.271 0.000 2.240 542 K HA 0.175 4.497 4.320 0.004 0.000 0.202 542 K C -0.454 176.031 176.600 -0.191 0.000 1.053 542 K CA 0.780 56.959 56.287 -0.179 0.000 0.973 542 K CB 0.062 32.494 32.500 -0.113 0.000 0.924 542 K HN 0.841 nan 8.250 nan 0.000 0.477 543 H N -1.693 117.099 119.070 -0.463 0.000 3.094 543 H HA 0.479 5.038 4.556 0.004 0.000 0.346 543 H C -1.979 173.046 175.328 -0.505 0.000 1.238 543 H CA -0.744 54.979 56.048 -0.543 0.000 1.209 543 H CB 1.536 30.722 29.762 -0.961 0.000 1.911 543 H HN -0.166 nan 8.280 nan 0.000 0.540 544 V N 5.437 124.890 119.914 -0.767 0.000 2.448 544 V HA 0.368 4.491 4.120 0.004 0.000 0.295 544 V C -0.001 175.813 176.094 -0.467 0.000 1.025 544 V CA -0.551 61.464 62.300 -0.474 0.000 0.859 544 V CB 1.322 32.951 31.823 -0.323 0.000 0.988 544 V HN 0.564 nan 8.190 nan 0.000 0.431 545 I N 5.457 125.860 120.570 -0.277 0.000 2.312 545 I HA 0.482 4.654 4.170 0.004 0.000 0.290 545 I C 0.025 176.084 176.117 -0.096 0.000 1.008 545 I CA -0.255 60.954 61.300 -0.151 0.000 1.226 545 I CB 0.950 38.849 38.000 -0.168 0.000 1.371 545 I HN 0.508 nan 8.210 nan 0.000 0.468 546 K N 5.161 125.521 120.400 -0.066 0.000 2.464 546 K HA 0.538 4.861 4.320 0.004 0.000 0.253 546 K C -1.467 175.126 176.600 -0.012 0.000 0.933 546 K CA -0.895 55.371 56.287 -0.036 0.000 0.801 546 K CB 2.805 35.278 32.500 -0.045 0.000 1.271 546 K HN 0.484 nan 8.250 nan 0.000 0.430 547 D N 1.225 121.626 120.400 0.002 0.000 2.745 547 D HA 0.027 4.669 4.640 0.004 0.000 0.221 547 D C 0.111 176.420 176.300 0.016 0.000 1.237 547 D CA -0.253 53.753 54.000 0.010 0.000 0.781 547 D CB 1.780 42.589 40.800 0.016 0.000 1.575 547 D HN 0.408 nan 8.370 nan 0.000 0.482 548 E N 1.454 121.663 120.200 0.015 0.000 2.209 548 E HA -0.145 4.208 4.350 0.004 0.000 0.196 548 E C 1.499 178.113 176.600 0.024 0.000 0.993 548 E CA 1.050 57.461 56.400 0.018 0.000 0.819 548 E CB 0.089 29.798 29.700 0.015 0.000 0.745 548 E HN 0.435 nan 8.360 nan 0.000 0.477 549 R N -0.062 120.453 120.500 0.024 0.000 2.236 549 R HA 0.038 4.381 4.340 0.004 0.000 0.208 549 R C 0.959 177.279 176.300 0.034 0.000 1.036 549 R CA -0.067 56.049 56.100 0.028 0.000 1.001 549 R CB -0.086 30.230 30.300 0.025 0.000 0.896 549 R HN -0.030 nan 8.270 nan 0.000 0.464 550 L N 2.156 123.401 121.223 0.036 0.000 2.382 550 L HA 0.108 4.451 4.340 0.004 0.000 0.259 550 L C -0.819 176.086 176.870 0.058 0.000 1.291 550 L CA 0.119 54.986 54.840 0.045 0.000 1.176 550 L CB 0.384 42.467 42.059 0.040 0.000 1.373 550 L HN -0.207 nan 8.230 nan 0.000 0.426 551 V N 2.499 122.450 119.914 0.062 0.000 2.427 551 V HA 0.281 4.404 4.120 0.004 0.000 0.286 551 V C 0.834 176.995 176.094 0.111 0.000 1.034 551 V CA -0.078 62.272 62.300 0.083 0.000 0.893 551 V CB 1.237 33.102 31.823 0.070 0.000 0.982 551 V HN 0.801 nan 8.190 nan 0.000 0.452 552 T N 3.433 118.095 114.554 0.180 0.000 3.549 552 T HA -0.118 4.235 4.350 0.004 0.000 0.398 552 T C -1.662 173.116 174.700 0.129 0.000 0.766 552 T CA 0.068 62.342 62.100 0.290 0.000 2.007 552 T CB -1.774 67.290 68.868 0.327 0.000 1.727 552 T HN 0.585 nan 8.240 nan 0.000 0.693 553 P HA 0.254 nan 4.420 nan 0.000 0.276 553 P C 0.931 178.140 177.300 -0.152 0.000 1.235 553 P CA 0.152 63.250 63.100 -0.003 0.000 0.772 553 P CB 1.612 33.341 31.700 0.048 0.000 0.871 554 T N 0.741 115.145 114.554 -0.250 0.000 2.964 554 T HA 0.356 4.709 4.350 0.004 0.000 0.161 554 T C 0.991 175.514 174.700 -0.296 0.000 0.859 554 T CA 0.138 61.983 62.100 -0.426 0.000 1.015 554 T CB -0.773 67.686 68.868 -0.682 0.000 2.138 554 T HN 0.330 nan 8.240 nan 0.000 0.367 555 G N 2.021 110.659 108.800 -0.271 0.000 2.432 555 G HA2 0.498 4.461 3.960 0.004 0.000 0.239 555 G HA3 0.498 4.461 3.960 0.004 0.000 0.239 555 G C -0.980 173.689 174.900 -0.386 0.000 1.291 555 G CA -0.394 44.507 45.100 -0.330 0.000 0.863 555 G HN 0.671 nan 8.290 nan 0.000 0.560 556 K N 0.676 120.609 120.400 -0.779 0.000 2.427 556 K HA 0.498 4.820 4.320 0.004 0.000 0.252 556 K C -1.610 174.397 176.600 -0.988 0.000 0.931 556 K CA -0.492 55.489 56.287 -0.510 0.000 0.793 556 K CB 2.354 34.742 32.500 -0.187 0.000 1.211 556 K HN 0.369 nan 8.250 nan 0.000 0.426 557 F N 1.455 121.378 119.950 -0.045 0.000 2.612 557 F HA 0.241 4.771 4.527 0.005 0.000 0.332 557 F C 0.195 175.813 175.800 -0.302 0.000 1.167 557 F CA -0.951 56.971 58.000 -0.129 0.000 0.970 557 F CB 1.430 40.394 39.000 -0.059 0.000 1.234 557 F HN 0.449 nan 8.300 nan 0.000 0.453 558 N N 2.401 120.829 118.700 -0.453 0.000 2.497 558 N HA 0.082 4.824 4.740 0.004 0.000 0.268 558 N C 0.984 176.357 175.510 -0.228 0.000 1.171 558 N CA 0.005 52.593 53.050 -0.770 0.000 0.948 558 N CB 1.517 39.443 38.487 -0.935 0.000 1.069 558 N HN 0.473 nan 8.380 nan 0.000 0.460 559 V N 4.570 124.395 119.914 -0.149 0.000 2.252 559 V HA -0.283 3.839 4.120 0.004 0.000 0.249 559 V C 1.799 177.923 176.094 0.050 0.000 1.056 559 V CA 1.781 64.084 62.300 0.005 0.000 1.022 559 V CB -1.068 30.789 31.823 0.055 0.000 0.641 559 V HN 0.747 nan 8.190 nan 0.000 0.445 560 Y N 1.631 121.909 120.300 -0.037 0.000 2.145 560 Y HA -0.222 4.333 4.550 0.008 0.000 0.286 560 Y C 2.542 178.468 175.900 0.045 0.000 1.145 560 Y CA 2.103 60.211 58.100 0.014 0.000 1.148 560 Y CB -0.286 38.186 38.460 0.020 0.000 0.981 560 Y HN 0.309 nan 8.280 nan 0.000 0.507 561 N N -0.933 117.864 118.700 0.161 0.000 2.309 561 N HA -0.120 4.623 4.740 0.004 0.000 0.182 561 N C 1.613 177.199 175.510 0.126 0.000 1.018 561 N CA 1.696 54.841 53.050 0.158 0.000 0.876 561 N CB -0.482 38.140 38.487 0.225 0.000 0.972 561 N HN 0.394 nan 8.380 nan 0.000 0.434 562 T N 1.650 116.259 114.554 0.093 0.000 2.894 562 T HA 0.004 4.356 4.350 0.004 0.000 0.258 562 T C 2.033 176.763 174.700 0.050 0.000 1.043 562 T CA 0.830 63.003 62.100 0.120 0.000 1.141 562 T CB -0.080 68.854 68.868 0.110 0.000 0.873 562 T HN 0.366 nan 8.240 nan 0.000 0.449 563 M N 2.014 121.597 119.600 -0.028 0.000 2.296 563 M HA -0.018 4.465 4.480 0.004 0.000 0.265 563 M C 1.994 178.218 176.300 -0.127 0.000 1.064 563 M CA 1.843 57.101 55.300 -0.070 0.000 1.109 563 M CB -1.047 31.500 32.600 -0.088 0.000 1.396 563 M HN 0.222 nan 8.290 nan 0.000 0.430 564 T N -4.018 110.416 114.554 -0.200 0.000 3.069 564 T HA 0.157 4.509 4.350 0.004 0.000 0.252 564 T C -0.055 174.609 174.700 -0.059 0.000 1.053 564 T CA -0.005 61.975 62.100 -0.200 0.000 0.964 564 T CB -0.263 68.367 68.868 -0.397 0.000 1.005 564 T HN 0.459 nan 8.240 nan 0.000 0.532 565 D N 1.340 121.776 120.400 0.059 0.000 2.705 565 D HA -0.108 4.534 4.640 0.004 0.000 0.240 565 D C -0.732 175.516 176.300 -0.087 0.000 1.137 565 D CA 0.896 54.987 54.000 0.151 0.000 0.677 565 D CB -1.918 38.987 40.800 0.175 0.000 1.049 565 D HN 0.435 nan 8.370 nan 0.000 0.427 566 T N 1.263 115.832 114.554 0.025 0.000 2.811 566 T HA 0.502 4.855 4.350 0.004 0.000 0.309 566 T C -0.005 174.738 174.700 0.071 0.000 1.005 566 T CA -0.430 61.651 62.100 -0.031 0.000 0.955 566 T CB 0.307 69.216 68.868 0.068 0.000 0.970 566 T HN 0.265 nan 8.240 nan 0.000 0.496 567 Y N 0.000 120.377 120.300 0.128 0.000 2.660 567 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 567 Y CA 0.000 58.186 58.100 0.144 0.000 1.940 567 Y CB 0.000 38.586 38.460 0.209 0.000 1.050 567 Y HN 0.000 nan 8.280 nan 0.000 0.758