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 1aoq_1_B DATA FIRST_RESID 9 DATA SEQUENCE DPAAALEDHK TRTDNRYEPS LDNLAQQDVA APGAPEGVTA LSDAQYNEAN DATA SEQUENCE KIYFERCAGC HGVLRKGATG KALTPDLTRD LGFDYLQSFI TYASPAGMPN DATA SEQUENCE WGTSGELSAE QVDLMANYLL LDPAAPPEFG MKEMRESWKV HVAPEDRPTQ DATA SEQUENCE QMNDWDLENL FSVTLRDAGQ IALIDGSTYE IKTVLDTGYA VHISRLSASG DATA SEQUENCE RYLFVIGRDG KVNMIDLWMK EPTTVAEIKI GSEARSIETS KMEGWEDKYA DATA SEQUENCE IAGAYWPPQY VIMDGETLEP KKIQSTRGMT YDEQEYHPEP RVAAILASHY DATA SEQUENCE RPEFIVNVKE TGKILLVDYT DLNNLKTTEI SAERFLHDGG LDGSHRYFIT DATA SEQUENCE AANARNKLVV IDTKEGKLVA IEDTGGQTPH PGRGANFVHP TFGPVWATSH DATA SEQUENCE MGDDSVALIG TDPEGHPDNA WKILDSFPAL GGGSLFIKTH PNSQYLYVDA DATA SEQUENCE TLNPEAEISG SVAVFDIKAM TGDGSDPEFK TLPIAEWAGI TEGQPRVVQG DATA SEQUENCE EFNKDGTEVW FSVWNGKDQE SALVVVDDKT LELKHVIKDE RLVTPTGKFN DATA SEQUENCE VYNTMTDTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.493 176.300 0.322 0.000 2.045 9 D CA 0.000 54.156 54.000 0.260 0.000 0.868 9 D CB 0.000 40.879 40.800 0.132 0.000 0.688 10 P HA -0.058 nan 4.420 nan 0.000 0.222 10 P C 1.100 178.404 177.300 0.006 0.000 1.147 10 P CA 0.454 63.595 63.100 0.069 0.000 0.790 10 P CB 0.229 31.896 31.700 -0.055 0.000 0.780 11 A N 0.661 123.473 122.820 -0.014 0.000 2.178 11 A HA 0.052 4.372 4.320 -0.001 0.000 0.218 11 A C 2.360 179.707 177.584 -0.396 0.000 1.157 11 A CA 1.345 53.225 52.037 -0.260 0.000 0.689 11 A CB -1.192 17.752 19.000 -0.093 0.000 0.787 11 A HN 0.247 nan 8.150 nan 0.000 0.465 12 A N -0.215 122.501 122.820 -0.174 0.000 2.125 12 A HA 0.194 4.514 4.320 -0.001 0.000 0.219 12 A C 2.290 179.699 177.584 -0.292 0.000 1.156 12 A CA 1.555 53.529 52.037 -0.106 0.000 0.671 12 A CB -0.683 18.393 19.000 0.128 0.000 0.794 12 A HN 0.995 nan 8.150 nan 0.000 0.459 13 A N -0.048 122.314 122.820 -0.763 0.000 2.019 13 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 13 A C 2.008 179.216 177.584 -0.627 0.000 1.164 13 A CA 1.295 52.644 52.037 -1.146 0.000 0.644 13 A CB -0.542 17.454 19.000 -1.673 0.000 0.805 13 A HN 0.503 nan 8.150 nan 0.000 0.449 14 L N -0.855 119.968 121.223 -0.667 0.000 2.129 14 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 14 L C 2.505 179.248 176.870 -0.212 0.000 1.087 14 L CA 1.388 55.976 54.840 -0.420 0.000 0.757 14 L CB -0.306 41.513 42.059 -0.399 0.000 0.896 14 L HN 0.387 nan 8.230 nan 0.000 0.434 15 E N -0.832 119.261 120.200 -0.178 0.000 2.175 15 E HA -0.068 4.281 4.350 -0.001 0.000 0.195 15 E C 1.767 178.350 176.600 -0.027 0.000 0.934 15 E CA 0.429 56.780 56.400 -0.081 0.000 0.870 15 E CB -0.106 29.559 29.700 -0.059 0.000 0.838 15 E HN 0.363 nan 8.360 nan 0.000 0.474 16 D N 0.640 121.030 120.400 -0.017 0.000 2.123 16 D HA -0.141 4.499 4.640 -0.001 0.000 0.196 16 D C 1.180 177.606 176.300 0.209 0.000 0.992 16 D CA 1.235 55.289 54.000 0.090 0.000 0.833 16 D CB -0.286 40.608 40.800 0.157 0.000 0.954 16 D HN 0.400 nan 8.370 nan 0.000 0.455 17 H N -0.513 118.544 119.070 -0.021 0.000 2.505 17 H HA 0.151 4.707 4.556 -0.001 0.000 0.289 17 H C 0.431 175.731 175.328 -0.046 0.000 1.052 17 H CA -0.474 55.566 56.048 -0.014 0.000 1.156 17 H CB 0.736 30.479 29.762 -0.032 0.000 1.507 17 H HN -0.057 nan 8.280 nan 0.000 0.548 18 K N 1.674 122.104 120.400 0.051 0.000 2.326 18 K HA 0.060 4.379 4.320 -0.001 0.000 0.275 18 K C -0.342 176.255 176.600 -0.005 0.000 1.018 18 K CA -0.197 56.090 56.287 0.000 0.000 0.962 18 K CB 0.835 33.321 32.500 -0.024 0.000 0.953 18 K HN -0.064 nan 8.250 nan 0.000 0.475 19 T N 4.831 119.373 114.554 -0.021 0.000 2.814 19 T HA 0.208 4.557 4.350 -0.001 0.000 0.297 19 T C -0.168 174.517 174.700 -0.025 0.000 0.956 19 T CA -0.164 61.917 62.100 -0.031 0.000 1.123 19 T CB 0.381 69.223 68.868 -0.044 0.000 0.902 19 T HN 0.531 nan 8.240 nan 0.000 0.528 20 R N 1.021 121.509 120.500 -0.019 0.000 2.919 20 R HA 0.427 4.767 4.340 -0.001 0.000 0.260 20 R C 1.707 177.995 176.300 -0.019 0.000 1.067 20 R CA -0.791 55.299 56.100 -0.016 0.000 1.003 20 R CB 0.682 30.979 30.300 -0.006 0.000 1.192 20 R HN 0.694 nan 8.270 nan 0.000 0.488 21 T N -2.651 111.888 114.554 -0.025 0.000 2.915 21 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 21 T C 0.875 175.549 174.700 -0.044 0.000 1.071 21 T CA 1.422 63.500 62.100 -0.037 0.000 1.132 21 T CB -0.229 68.614 68.868 -0.042 0.000 0.878 21 T HN 0.717 nan 8.240 nan 0.000 0.479 22 D N 1.368 121.754 120.400 -0.023 0.000 2.559 22 D HA 0.068 4.707 4.640 -0.001 0.000 0.234 22 D C 0.644 177.032 176.300 0.147 0.000 1.226 22 D CA -0.489 53.499 54.000 -0.021 0.000 0.830 22 D CB -0.594 40.176 40.800 -0.049 0.000 1.028 22 D HN 0.586 nan 8.370 nan 0.000 0.492 23 N N 0.097 118.873 118.700 0.128 0.000 2.240 23 N HA 0.066 4.806 4.740 -0.001 0.000 0.240 23 N C 0.592 176.142 175.510 0.066 0.000 1.277 23 N CA -0.406 52.715 53.050 0.118 0.000 0.873 23 N CB -0.053 38.449 38.487 0.026 0.000 1.222 23 N HN 0.015 nan 8.380 nan 0.000 0.507 24 R N -0.101 120.472 120.500 0.122 0.000 2.312 24 R HA 0.110 4.449 4.340 -0.001 0.000 0.205 24 R C 0.041 176.395 176.300 0.090 0.000 0.904 24 R CA 0.225 56.348 56.100 0.037 0.000 1.052 24 R CB -0.128 30.168 30.300 -0.007 0.000 1.014 24 R HN 0.332 nan 8.270 nan 0.000 0.503 25 Y N 0.382 120.645 120.300 -0.060 0.000 2.718 25 Y HA 0.389 4.939 4.550 -0.001 0.000 0.322 25 Y C -0.471 175.423 175.900 -0.011 0.000 1.122 25 Y CA -1.293 56.798 58.100 -0.015 0.000 1.348 25 Y CB -0.300 38.138 38.460 -0.038 0.000 1.174 25 Y HN -0.268 nan 8.280 nan 0.000 0.523 26 E N 1.840 121.869 120.200 -0.285 0.000 2.277 26 E HA 0.307 4.657 4.350 -0.001 0.000 0.274 26 E C -2.430 174.117 176.600 -0.088 0.000 1.022 26 E CA -2.128 54.084 56.400 -0.314 0.000 0.853 26 E CB 0.695 30.222 29.700 -0.288 0.000 1.086 26 E HN 0.229 nan 8.360 nan 0.000 0.397 27 P HA -0.032 nan 4.420 nan 0.000 0.265 27 P C -0.565 176.800 177.300 0.108 0.000 1.187 27 P CA 0.299 63.463 63.100 0.107 0.000 0.766 27 P CB 0.500 32.199 31.700 -0.001 0.000 0.820 28 S N 2.795 118.640 115.700 0.241 0.000 2.594 28 S HA 0.344 4.813 4.470 -0.001 0.000 0.322 28 S C -0.116 174.622 174.600 0.230 0.000 1.085 28 S CA -0.731 57.608 58.200 0.232 0.000 1.116 28 S CB -0.398 63.038 63.200 0.394 0.000 0.979 28 S HN 0.260 nan 8.310 nan 0.000 0.465 29 L N 4.912 126.223 121.223 0.147 0.000 2.583 29 L HA 0.267 4.606 4.340 -0.001 0.000 0.239 29 L C 0.670 177.633 176.870 0.155 0.000 1.347 29 L CA -0.471 54.441 54.840 0.119 0.000 1.246 29 L CB -0.500 41.547 42.059 -0.021 0.000 1.496 29 L HN 0.636 nan 8.230 nan 0.000 0.413 30 D N -1.788 118.720 120.400 0.181 0.000 2.348 30 D HA -0.144 4.495 4.640 -0.001 0.000 0.216 30 D C 1.304 177.687 176.300 0.137 0.000 0.970 30 D CA 0.611 54.720 54.000 0.182 0.000 0.889 30 D CB 0.000 40.932 40.800 0.219 0.000 0.912 30 D HN 0.298 nan 8.370 nan 0.000 0.524 31 N N 0.126 118.886 118.700 0.100 0.000 2.251 31 N HA -0.035 4.705 4.740 -0.001 0.000 0.181 31 N C 1.709 177.255 175.510 0.061 0.000 1.019 31 N CA 0.324 53.393 53.050 0.032 0.000 0.862 31 N CB -0.072 38.413 38.487 -0.003 0.000 0.992 31 N HN 0.157 nan 8.380 nan 0.000 0.429 32 L N 1.870 123.148 121.223 0.090 0.000 2.141 32 L HA 0.063 4.402 4.340 -0.001 0.000 0.209 32 L C 2.155 179.203 176.870 0.298 0.000 1.094 32 L CA 1.092 56.005 54.840 0.121 0.000 0.763 32 L CB -0.661 41.368 42.059 -0.051 0.000 0.908 32 L HN 0.071 nan 8.230 nan 0.000 0.437 33 A N -1.268 121.751 122.820 0.332 0.000 2.070 33 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 33 A C 2.141 179.815 177.584 0.150 0.000 1.159 33 A CA 1.542 53.769 52.037 0.316 0.000 0.656 33 A CB -0.494 18.648 19.000 0.237 0.000 0.800 33 A HN 0.674 nan 8.150 nan 0.000 0.453 34 Q N -0.244 119.628 119.800 0.120 0.000 2.297 34 Q HA -0.068 4.272 4.340 -0.001 0.000 0.204 34 Q C 0.252 176.296 176.000 0.074 0.000 0.962 34 Q CA 0.364 56.210 55.803 0.071 0.000 0.879 34 Q CB -0.024 28.730 28.738 0.026 0.000 0.947 34 Q HN 0.747 nan 8.270 nan 0.000 0.462 35 Q N 1.590 121.454 119.800 0.107 0.000 2.311 35 Q HA 0.025 4.364 4.340 -0.001 0.000 0.272 35 Q C -0.823 175.233 176.000 0.092 0.000 1.012 35 Q CA -0.041 55.828 55.803 0.109 0.000 0.891 35 Q CB 0.564 29.393 28.738 0.150 0.000 1.201 35 Q HN 0.061 nan 8.270 nan 0.000 0.391 36 D N 2.025 122.473 120.400 0.079 0.000 2.308 36 D HA 0.229 4.869 4.640 -0.001 0.000 0.251 36 D C -0.403 175.950 176.300 0.089 0.000 1.127 36 D CA -0.089 53.953 54.000 0.071 0.000 0.876 36 D CB 1.311 42.148 40.800 0.061 0.000 1.176 36 D HN 0.291 nan 8.370 nan 0.000 0.446 37 V N -1.162 118.814 119.914 0.105 0.000 2.769 37 V HA 0.859 4.979 4.120 -0.001 0.000 0.312 37 V C -0.115 176.060 176.094 0.134 0.000 1.061 37 V CA -1.200 61.181 62.300 0.134 0.000 0.931 37 V CB 1.594 33.531 31.823 0.190 0.000 1.010 37 V HN 0.548 nan 8.190 nan 0.000 0.433 38 A N 2.751 125.610 122.820 0.065 0.000 2.340 38 A HA 0.846 5.166 4.320 -0.001 0.000 0.268 38 A C 0.636 178.132 177.584 -0.146 0.000 1.100 38 A CA -0.001 52.033 52.037 -0.005 0.000 0.803 38 A CB 0.541 19.526 19.000 -0.025 0.000 1.043 38 A HN 2.216 nan 8.150 nan 0.000 0.488 39 A N 3.678 126.376 122.820 -0.204 0.000 2.450 39 A HA 0.584 4.904 4.320 -0.001 0.000 0.255 39 A C -1.647 175.662 177.584 -0.458 0.000 1.096 39 A CA -1.060 50.659 52.037 -0.530 0.000 0.778 39 A CB -0.466 18.404 19.000 -0.216 0.000 1.031 39 A HN 0.740 nan 8.150 nan 0.000 0.494 40 P HA 0.358 nan 4.420 nan 0.000 0.277 40 P C 0.390 177.555 177.300 -0.225 0.000 1.271 40 P CA -0.119 62.778 63.100 -0.338 0.000 0.795 40 P CB 0.669 32.165 31.700 -0.339 0.000 1.101 41 G N -0.860 107.853 108.800 -0.145 0.000 2.572 41 G HA2 0.490 4.449 3.960 -0.001 0.000 0.261 41 G HA3 0.490 4.449 3.960 -0.001 0.000 0.261 41 G C -0.797 174.049 174.900 -0.091 0.000 1.197 41 G CA -0.438 44.602 45.100 -0.100 0.000 0.870 41 G HN 0.645 nan 8.290 nan 0.000 0.548 42 A N 2.174 124.955 122.820 -0.066 0.000 2.287 42 A HA 0.758 5.077 4.320 -0.001 0.000 0.317 42 A C -1.523 176.036 177.584 -0.041 0.000 1.220 42 A CA -1.219 50.787 52.037 -0.051 0.000 0.835 42 A CB 0.915 19.891 19.000 -0.040 0.000 1.180 42 A HN 0.634 nan 8.150 nan 0.000 0.500 43 P HA 0.140 nan 4.420 nan 0.000 0.275 43 P C -0.151 177.135 177.300 -0.025 0.000 1.270 43 P CA -0.486 62.596 63.100 -0.030 0.000 0.791 43 P CB 0.490 32.173 31.700 -0.028 0.000 1.089 44 E N -0.805 119.382 120.200 -0.021 0.000 2.452 44 E HA 0.220 4.570 4.350 -0.001 0.000 0.261 44 E C 0.945 177.535 176.600 -0.016 0.000 0.987 44 E CA 0.851 57.239 56.400 -0.018 0.000 0.926 44 E CB -0.525 29.165 29.700 -0.016 0.000 0.934 44 E HN 0.765 nan 8.360 nan 0.000 0.452 45 G N 2.415 111.205 108.800 -0.017 0.000 2.176 45 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.253 45 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.253 45 G C -0.195 174.697 174.900 -0.014 0.000 0.979 45 G CA 0.136 45.228 45.100 -0.013 0.000 0.641 45 G HN 0.504 nan 8.290 nan 0.000 0.530 46 V N 0.987 120.889 119.914 -0.020 0.000 2.656 46 V HA 0.658 4.777 4.120 -0.001 0.000 0.307 46 V C 0.405 176.479 176.094 -0.033 0.000 1.051 46 V CA -0.377 61.911 62.300 -0.020 0.000 0.893 46 V CB 1.904 33.720 31.823 -0.012 0.000 0.999 46 V HN 0.242 nan 8.190 nan 0.000 0.426 47 T N 4.066 118.591 114.554 -0.049 0.000 2.856 47 T HA 0.595 4.944 4.350 -0.001 0.000 0.292 47 T C 0.368 175.051 174.700 -0.028 0.000 0.980 47 T CA 0.021 62.087 62.100 -0.055 0.000 1.091 47 T CB 1.363 70.170 68.868 -0.101 0.000 0.936 47 T HN 0.972 nan 8.240 nan 0.000 0.503 48 A N 3.565 126.371 122.820 -0.023 0.000 2.304 48 A HA 0.707 5.027 4.320 -0.001 0.000 0.271 48 A C -0.216 177.378 177.584 0.017 0.000 1.091 48 A CA -0.594 51.437 52.037 -0.009 0.000 0.812 48 A CB 0.260 19.244 19.000 -0.026 0.000 1.056 48 A HN 0.831 nan 8.150 nan 0.000 0.489 49 L N 1.338 122.593 121.223 0.053 0.000 2.331 49 L HA 0.413 4.753 4.340 -0.001 0.000 0.275 49 L C 0.990 177.906 176.870 0.076 0.000 1.022 49 L CA -0.627 54.271 54.840 0.097 0.000 0.812 49 L CB 2.027 44.212 42.059 0.210 0.000 1.257 49 L HN 0.968 nan 8.230 nan 0.000 0.435 50 S N -0.165 115.577 115.700 0.070 0.000 2.617 50 S HA 0.064 4.534 4.470 -0.001 0.000 0.259 50 S C 0.629 175.280 174.600 0.085 0.000 1.301 50 S CA -0.602 57.629 58.200 0.052 0.000 0.984 50 S CB 0.853 64.078 63.200 0.042 0.000 0.954 50 S HN 0.632 nan 8.310 nan 0.000 0.572 51 D N 1.014 121.450 120.400 0.060 0.000 2.117 51 D HA -0.092 4.548 4.640 -0.001 0.000 0.197 51 D C 2.242 178.605 176.300 0.106 0.000 0.987 51 D CA 1.689 55.738 54.000 0.080 0.000 0.829 51 D CB -0.606 40.222 40.800 0.046 0.000 0.961 51 D HN 0.691 nan 8.370 nan 0.000 0.460 52 A N 1.167 124.031 122.820 0.073 0.000 1.877 52 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 52 A C 2.175 179.797 177.584 0.063 0.000 1.186 52 A CA 1.445 53.517 52.037 0.059 0.000 0.620 52 A CB -0.684 18.340 19.000 0.040 0.000 0.822 52 A HN 0.203 nan 8.150 nan 0.000 0.443 53 Q N -2.120 117.726 119.800 0.076 0.000 2.050 53 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 53 Q C 2.056 178.111 176.000 0.091 0.000 0.980 53 Q CA 1.909 57.756 55.803 0.073 0.000 0.840 53 Q CB -0.356 28.432 28.738 0.085 0.000 0.898 53 Q HN 0.818 nan 8.270 nan 0.000 0.424 54 Y N 1.573 121.898 120.300 0.043 0.000 2.181 54 Y HA -0.204 4.345 4.550 -0.001 0.000 0.288 54 Y C 1.976 177.903 175.900 0.045 0.000 1.146 54 Y CA 1.330 59.478 58.100 0.082 0.000 1.164 54 Y CB -0.088 38.412 38.460 0.066 0.000 0.982 54 Y HN 0.124 nan 8.280 nan 0.000 0.515 55 N N 0.432 119.193 118.700 0.101 0.000 2.120 55 N HA -0.227 4.512 4.740 -0.001 0.000 0.188 55 N C 1.900 177.343 175.510 -0.112 0.000 1.024 55 N CA 1.618 54.669 53.050 0.000 0.000 0.852 55 N CB -0.279 38.237 38.487 0.049 0.000 1.003 55 N HN 0.595 nan 8.380 nan 0.000 0.424 56 E N 0.677 120.828 120.200 -0.082 0.000 2.051 56 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 56 E C 1.843 178.326 176.600 -0.196 0.000 0.991 56 E CA 1.061 57.402 56.400 -0.099 0.000 0.799 56 E CB -0.006 29.665 29.700 -0.049 0.000 0.748 56 E HN 0.305 nan 8.360 nan 0.000 0.449 57 A N 1.413 124.071 122.820 -0.270 0.000 1.930 57 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 57 A C 2.055 179.141 177.584 -0.829 0.000 1.175 57 A CA 1.485 53.244 52.037 -0.463 0.000 0.627 57 A CB -0.814 17.945 19.000 -0.403 0.000 0.815 57 A HN 0.401 nan 8.150 nan 0.000 0.443 58 N N -0.100 118.107 118.700 -0.821 0.000 2.084 58 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 58 N C 1.903 177.019 175.510 -0.657 0.000 1.030 58 N CA 1.765 54.303 53.050 -0.854 0.000 0.849 58 N CB -0.198 37.942 38.487 -0.578 0.000 1.012 58 N HN 0.603 nan 8.380 nan 0.000 0.423 59 K N 0.786 120.955 120.400 -0.385 0.000 2.032 59 K HA -0.095 4.224 4.320 -0.001 0.000 0.209 59 K C 2.231 178.756 176.600 -0.126 0.000 1.048 59 K CA 1.116 57.289 56.287 -0.190 0.000 0.927 59 K CB -0.089 32.353 32.500 -0.097 0.000 0.712 59 K HN 0.186 nan 8.250 nan 0.000 0.441 60 I N 0.143 120.612 120.570 -0.170 0.000 2.179 60 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 60 I C 2.308 178.365 176.117 -0.099 0.000 1.088 60 I CA 1.256 62.487 61.300 -0.114 0.000 1.357 60 I CB -0.408 37.515 38.000 -0.128 0.000 1.051 60 I HN 0.241 nan 8.210 nan 0.000 0.409 61 Y N 1.277 121.394 120.300 -0.306 0.000 2.097 61 Y HA -0.313 4.236 4.550 -0.001 0.000 0.282 61 Y C 2.350 178.327 175.900 0.128 0.000 1.152 61 Y CA 1.732 59.727 58.100 -0.174 0.000 1.136 61 Y CB -0.357 37.865 38.460 -0.397 0.000 0.975 61 Y HN -0.010 nan 8.280 nan 0.000 0.498 62 F N 0.776 120.689 119.950 -0.062 0.000 2.171 62 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 62 F C 2.344 178.096 175.800 -0.079 0.000 1.090 62 F CA 1.495 59.458 58.000 -0.062 0.000 1.293 62 F CB -1.082 37.930 39.000 0.019 0.000 1.013 62 F HN 0.248 nan 8.300 nan 0.000 0.486 63 E N -0.315 119.967 120.200 0.136 0.000 2.112 63 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 63 E C 1.998 178.611 176.600 0.020 0.000 0.979 63 E CA 0.890 57.346 56.400 0.094 0.000 0.814 63 E CB 0.023 29.775 29.700 0.088 0.000 0.762 63 E HN 0.410 nan 8.360 nan 0.000 0.460 64 R N -1.086 119.382 120.500 -0.054 0.000 2.394 64 R HA 0.201 4.541 4.340 -0.001 0.000 0.220 64 R C 1.687 177.896 176.300 -0.152 0.000 0.887 64 R CA 0.275 56.319 56.100 -0.093 0.000 1.034 64 R CB 0.547 30.799 30.300 -0.081 0.000 1.179 64 R HN 0.156 nan 8.270 nan 0.000 0.561 65 C N -0.445 118.690 119.300 -0.275 0.000 2.937 65 C HA 0.399 4.859 4.460 -0.001 0.000 0.426 65 C C 2.571 177.328 174.990 -0.389 0.000 1.321 65 C CA 0.060 58.889 59.018 -0.314 0.000 2.082 65 C CB 0.161 27.677 27.740 -0.372 0.000 2.834 65 C HN 0.462 nan 8.230 nan 0.000 0.593 66 A N 1.795 124.245 122.820 -0.616 0.000 2.024 66 A HA 0.088 4.407 4.320 -0.001 0.000 0.220 66 A C 2.255 179.765 177.584 -0.124 0.000 1.164 66 A CA 2.130 53.981 52.037 -0.309 0.000 0.643 66 A CB -1.156 17.742 19.000 -0.170 0.000 0.806 66 A HN 0.587 nan 8.150 nan 0.000 0.451 67 G N -0.979 107.737 108.800 -0.140 0.000 2.421 67 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 67 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 67 G C 1.538 176.343 174.900 -0.157 0.000 1.171 67 G CA 1.436 46.453 45.100 -0.139 0.000 0.775 67 G HN 0.541 nan 8.290 nan 0.000 0.543 68 C N -0.762 118.426 119.300 -0.186 0.000 2.504 68 C HA 0.240 4.700 4.460 -0.001 0.000 0.279 68 C C 2.231 177.057 174.990 -0.274 0.000 1.358 68 C CA 0.264 59.115 59.018 -0.277 0.000 1.747 68 C CB -0.696 26.805 27.740 -0.399 0.000 2.037 68 C HN 0.497 nan 8.230 nan 0.000 0.503 69 H N 0.141 119.235 119.070 0.039 0.000 2.648 69 H HA 0.294 4.849 4.556 -0.001 0.000 0.265 69 H C 1.302 176.740 175.328 0.184 0.000 0.961 69 H CA 1.179 57.310 56.048 0.139 0.000 1.185 69 H CB 0.206 30.103 29.762 0.225 0.000 1.449 69 H HN 0.522 nan 8.280 nan 0.000 0.523 70 G N 0.401 109.336 108.800 0.226 0.000 2.719 70 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 70 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 70 G C 0.769 175.846 174.900 0.296 0.000 1.201 70 G CA -0.162 45.065 45.100 0.211 0.000 0.768 70 G HN 0.078 nan 8.290 nan 0.000 0.629 71 V N 1.975 121.974 119.914 0.143 0.000 2.343 71 V HA -0.148 3.971 4.120 -0.001 0.000 0.247 71 V C 2.794 179.006 176.094 0.197 0.000 1.051 71 V CA 2.473 64.816 62.300 0.071 0.000 1.036 71 V CB -0.562 30.989 31.823 -0.453 0.000 0.654 71 V HN 0.586 nan 8.190 nan 0.000 0.451 72 L N -0.616 120.680 121.223 0.122 0.000 2.599 72 L HA 0.170 4.510 4.340 -0.001 0.000 0.230 72 L C 1.167 178.108 176.870 0.117 0.000 1.141 72 L CA 0.205 55.111 54.840 0.109 0.000 0.877 72 L CB -0.295 41.839 42.059 0.125 0.000 1.009 72 L HN 0.327 nan 8.230 nan 0.000 0.447 73 R N -0.838 119.781 120.500 0.198 0.000 3.776 73 R HA -0.154 4.185 4.340 -0.001 0.000 0.312 73 R C 0.539 176.918 176.300 0.130 0.000 1.181 73 R CA 0.363 56.582 56.100 0.198 0.000 0.836 73 R CB -1.562 28.781 30.300 0.071 0.000 1.324 73 R HN 0.271 nan 8.270 nan 0.000 0.501 74 K N 0.874 121.331 120.400 0.095 0.000 2.404 74 K HA 0.129 4.448 4.320 -0.001 0.000 0.194 74 K C 0.999 177.619 176.600 0.033 0.000 1.023 74 K CA 1.051 57.345 56.287 0.012 0.000 1.094 74 K CB 0.723 33.159 32.500 -0.107 0.000 0.841 74 K HN 0.550 nan 8.250 nan 0.000 0.523 75 G N 0.343 109.231 108.800 0.146 0.000 2.785 75 G HA2 0.036 3.995 3.960 -0.001 0.000 0.686 75 G HA3 0.036 3.995 3.960 -0.001 0.000 0.686 75 G C -0.157 174.906 174.900 0.271 0.000 1.155 75 G CA -0.340 44.879 45.100 0.199 0.000 0.760 75 G HN 0.335 nan 8.290 nan 0.000 0.624 76 A N 0.791 123.745 122.820 0.224 0.000 2.446 76 A HA 0.873 5.192 4.320 -0.001 0.000 0.199 76 A C 2.229 179.947 177.584 0.223 0.000 1.677 76 A CA 1.297 53.498 52.037 0.273 0.000 1.600 76 A CB -0.580 18.500 19.000 0.133 0.000 1.583 76 A HN 2.209 nan 8.150 nan 0.000 0.551 77 T N -1.323 113.196 114.554 -0.058 0.000 2.942 77 T HA 0.330 4.680 4.350 -0.001 0.000 0.265 77 T C 1.075 175.668 174.700 -0.178 0.000 1.062 77 T CA 0.965 62.873 62.100 -0.319 0.000 1.139 77 T CB -0.618 67.977 68.868 -0.456 0.000 0.883 77 T HN 0.929 nan 8.240 nan 0.000 0.468 78 G N 1.725 110.403 108.800 -0.202 0.000 2.451 78 G HA2 0.530 4.490 3.960 -0.001 0.000 0.303 78 G HA3 0.530 4.490 3.960 -0.001 0.000 0.303 78 G C -0.375 174.551 174.900 0.043 0.000 1.166 78 G CA -1.146 43.824 45.100 -0.217 0.000 0.884 78 G HN 0.666 nan 8.290 nan 0.000 0.514 79 K N -0.247 120.270 120.400 0.196 0.000 2.187 79 K HA 0.562 4.882 4.320 -0.001 0.000 0.247 79 K C 0.355 177.130 176.600 0.291 0.000 1.019 79 K CA -0.192 56.222 56.287 0.212 0.000 0.893 79 K CB 0.597 33.181 32.500 0.140 0.000 1.025 79 K HN 0.458 nan 8.250 nan 0.000 0.500 80 A N 1.643 124.563 122.820 0.167 0.000 2.445 80 A HA 0.229 4.549 4.320 -0.001 0.000 0.242 80 A C 0.218 177.851 177.584 0.082 0.000 1.075 80 A CA -0.407 51.708 52.037 0.130 0.000 0.777 80 A CB -0.260 18.780 19.000 0.067 0.000 1.013 80 A HN 0.718 nan 8.150 nan 0.000 0.493 81 L N 2.468 123.727 121.223 0.060 0.000 3.291 81 L HA 0.154 4.494 4.340 -0.001 0.000 0.307 81 L C 0.567 177.425 176.870 -0.021 0.000 1.303 81 L CA -0.308 54.526 54.840 -0.010 0.000 0.949 81 L CB 0.046 42.070 42.059 -0.059 0.000 1.375 81 L HN 0.888 nan 8.230 nan 0.000 0.596 82 T N -3.722 110.827 114.554 -0.009 0.000 2.900 82 T HA 0.151 4.500 4.350 -0.001 0.000 0.307 82 T C -1.693 172.986 174.700 -0.035 0.000 1.065 82 T CA -1.263 60.823 62.100 -0.023 0.000 1.105 82 T CB 0.891 69.754 68.868 -0.007 0.000 0.979 82 T HN -0.092 nan 8.240 nan 0.000 0.544 83 P HA -0.200 nan 4.420 nan 0.000 0.217 83 P C 1.529 178.813 177.300 -0.027 0.000 1.151 83 P CA 1.430 64.505 63.100 -0.040 0.000 0.849 83 P CB -0.039 31.633 31.700 -0.046 0.000 0.787 84 D N -0.393 119.993 120.400 -0.023 0.000 2.117 84 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 84 D C 1.883 178.169 176.300 -0.025 0.000 0.987 84 D CA 1.265 55.252 54.000 -0.020 0.000 0.829 84 D CB -0.976 39.815 40.800 -0.016 0.000 0.961 84 D HN 0.224 nan 8.370 nan 0.000 0.460 85 L N 0.831 122.037 121.223 -0.027 0.000 2.068 85 L HA -0.082 4.257 4.340 -0.001 0.000 0.204 85 L C 3.058 179.900 176.870 -0.047 0.000 1.076 85 L CA 1.655 56.472 54.840 -0.039 0.000 0.753 85 L CB -0.993 41.045 42.059 -0.035 0.000 0.910 85 L HN 0.181 nan 8.230 nan 0.000 0.439 86 T N -2.289 112.245 114.554 -0.034 0.000 2.788 86 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 86 T C 1.991 176.692 174.700 0.000 0.000 1.044 86 T CA 0.891 62.980 62.100 -0.019 0.000 1.139 86 T CB -0.321 68.542 68.868 -0.008 0.000 0.867 86 T HN 0.220 nan 8.240 nan 0.000 0.454 87 R N 1.100 121.599 120.500 -0.001 0.000 2.120 87 R HA -0.032 4.307 4.340 -0.001 0.000 0.234 87 R C 2.140 178.440 176.300 0.001 0.000 1.123 87 R CA 1.498 57.605 56.100 0.011 0.000 0.975 87 R CB -0.274 30.028 30.300 0.003 0.000 0.866 87 R HN 0.425 nan 8.270 nan 0.000 0.446 88 D N 0.503 120.889 120.400 -0.024 0.000 2.149 88 D HA -0.083 4.557 4.640 -0.001 0.000 0.201 88 D C 1.891 178.152 176.300 -0.064 0.000 0.972 88 D CA 0.906 54.882 54.000 -0.041 0.000 0.835 88 D CB -0.001 40.766 40.800 -0.055 0.000 0.966 88 D HN 0.169 nan 8.370 nan 0.000 0.476 89 L N -0.031 121.139 121.223 -0.089 0.000 2.056 89 L HA 0.074 4.413 4.340 -0.001 0.000 0.207 89 L C 1.243 178.109 176.870 -0.006 0.000 1.078 89 L CA 0.802 55.548 54.840 -0.155 0.000 0.749 89 L CB -0.634 41.311 42.059 -0.191 0.000 0.901 89 L HN 0.132 nan 8.230 nan 0.000 0.433 90 G N -1.551 107.284 108.800 0.057 0.000 2.712 90 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.686 90 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.686 90 G C -0.085 174.924 174.900 0.181 0.000 1.321 90 G CA -0.102 45.072 45.100 0.123 0.000 0.813 90 G HN 0.078 nan 8.290 nan 0.000 0.599 91 F N 1.000 120.992 119.950 0.071 0.000 2.095 91 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 91 F C 2.309 178.160 175.800 0.085 0.000 1.104 91 F CA 2.723 60.765 58.000 0.070 0.000 1.232 91 F CB -0.057 38.971 39.000 0.047 0.000 0.987 91 F HN 0.522 nan 8.300 nan 0.000 0.475 92 D N -0.659 119.828 120.400 0.145 0.000 2.116 92 D HA -0.279 4.361 4.640 -0.001 0.000 0.193 92 D C 1.991 178.284 176.300 -0.013 0.000 0.998 92 D CA 1.954 55.981 54.000 0.047 0.000 0.836 92 D CB -1.004 39.877 40.800 0.136 0.000 0.951 92 D HN 0.481 nan 8.370 nan 0.000 0.449 93 Y N 1.304 121.583 120.300 -0.034 0.000 2.114 93 Y HA -0.182 4.367 4.550 -0.001 0.000 0.284 93 Y C 2.231 178.117 175.900 -0.023 0.000 1.143 93 Y CA 1.441 59.536 58.100 -0.008 0.000 1.135 93 Y CB -0.444 38.013 38.460 -0.006 0.000 0.980 93 Y HN -0.078 nan 8.280 nan 0.000 0.499 94 L N 0.226 121.441 121.223 -0.014 0.000 2.012 94 L HA -0.295 4.045 4.340 -0.001 0.000 0.210 94 L C 2.730 179.477 176.870 -0.205 0.000 1.073 94 L CA 2.012 56.790 54.840 -0.105 0.000 0.748 94 L CB -0.845 41.181 42.059 -0.055 0.000 0.891 94 L HN 0.357 nan 8.230 nan 0.000 0.431 95 Q N -0.073 119.483 119.800 -0.407 0.000 2.061 95 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 95 Q C 2.312 178.171 176.000 -0.234 0.000 0.984 95 Q CA 2.249 57.798 55.803 -0.423 0.000 0.846 95 Q CB 0.052 28.378 28.738 -0.687 0.000 0.902 95 Q HN 0.452 nan 8.270 nan 0.000 0.421 96 S N 0.166 115.741 115.700 -0.208 0.000 2.368 96 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 96 S C 1.437 175.966 174.600 -0.118 0.000 1.029 96 S CA 1.116 59.214 58.200 -0.171 0.000 0.988 96 S CB -0.439 62.693 63.200 -0.113 0.000 0.838 96 S HN 0.442 nan 8.310 nan 0.000 0.462 97 F N 2.158 121.935 119.950 -0.289 0.000 2.075 97 F HA -0.009 4.517 4.527 -0.001 0.000 0.297 97 F C 1.839 177.632 175.800 -0.011 0.000 1.113 97 F CA 1.262 59.149 58.000 -0.189 0.000 1.218 97 F CB -0.278 38.428 39.000 -0.489 0.000 0.984 97 F HN 0.084 nan 8.300 nan 0.000 0.472 98 I N -0.555 120.130 120.570 0.192 0.000 2.756 98 I HA -0.245 3.925 4.170 -0.001 0.000 0.262 98 I C 1.957 178.091 176.117 0.028 0.000 1.225 98 I CA 1.151 62.553 61.300 0.170 0.000 1.472 98 I CB -0.745 37.332 38.000 0.129 0.000 1.094 98 I HN 0.134 nan 8.210 nan 0.000 0.454 99 T N -0.019 114.472 114.554 -0.104 0.000 2.881 99 T HA -0.179 4.170 4.350 -0.001 0.000 0.270 99 T C 1.462 176.024 174.700 -0.229 0.000 1.068 99 T CA 1.323 63.297 62.100 -0.211 0.000 1.131 99 T CB -0.307 68.355 68.868 -0.344 0.000 0.871 99 T HN 0.315 nan 8.240 nan 0.000 0.479 100 Y N 1.596 121.822 120.300 -0.122 0.000 2.616 100 Y HA 0.356 4.905 4.550 -0.001 0.000 0.296 100 Y C 1.396 177.252 175.900 -0.073 0.000 1.154 100 Y CA 0.099 58.122 58.100 -0.128 0.000 1.325 100 Y CB -0.649 37.672 38.460 -0.230 0.000 1.007 100 Y HN 0.366 nan 8.280 nan 0.000 0.542 101 A N -0.237 122.639 122.820 0.092 0.000 6.219 101 A HA 0.130 4.450 4.320 -0.001 0.000 0.214 101 A C 0.183 177.818 177.584 0.084 0.000 2.462 101 A CA -0.146 51.926 52.037 0.059 0.000 0.685 101 A CB -1.688 17.325 19.000 0.021 0.000 0.813 101 A HN 0.624 nan 8.150 nan 0.000 0.339 102 S N -1.095 114.578 115.700 -0.045 0.000 2.618 102 S HA 0.866 5.335 4.470 -0.001 0.000 0.277 102 S C -3.333 171.166 174.600 -0.168 0.000 1.138 102 S CA -1.101 56.951 58.200 -0.247 0.000 0.844 102 S CB 1.853 64.860 63.200 -0.323 0.000 1.127 102 S HN 0.879 nan 8.310 nan 0.000 0.474 103 P HA 0.299 nan 4.420 nan 0.000 0.265 103 P C -0.439 176.791 177.300 -0.117 0.000 1.193 103 P CA 0.182 63.212 63.100 -0.116 0.000 0.765 103 P CB 0.158 31.794 31.700 -0.106 0.000 0.823 104 A N 3.630 126.390 122.820 -0.099 0.000 2.425 104 A HA 0.511 4.830 4.320 -0.001 0.000 0.242 104 A C 1.093 178.592 177.584 -0.141 0.000 1.077 104 A CA 0.449 52.416 52.037 -0.116 0.000 0.781 104 A CB -0.277 18.659 19.000 -0.107 0.000 1.020 104 A HN 0.593 nan 8.150 nan 0.000 0.494 105 G N 0.410 109.094 108.800 -0.195 0.000 2.509 105 G HA2 0.483 4.443 3.960 -0.001 0.000 0.269 105 G HA3 0.483 4.443 3.960 -0.001 0.000 0.269 105 G C 0.350 175.060 174.900 -0.317 0.000 1.416 105 G CA -0.869 44.070 45.100 -0.269 0.000 1.052 105 G HN 0.603 nan 8.290 nan 0.000 0.542 106 M N 1.715 121.027 119.600 -0.479 0.000 2.245 106 M HA 0.181 4.660 4.480 -0.001 0.000 0.330 106 M C -1.825 174.198 176.300 -0.461 0.000 1.098 106 M CA -1.981 53.100 55.300 -0.365 0.000 1.172 106 M CB 0.203 32.687 32.600 -0.194 0.000 1.467 106 M HN 0.254 nan 8.290 nan 0.000 0.454 107 P HA 0.070 nan 4.420 nan 0.000 0.270 107 P C -0.015 176.991 177.300 -0.491 0.000 1.223 107 P CA 0.087 62.937 63.100 -0.417 0.000 0.785 107 P CB 0.537 31.961 31.700 -0.460 0.000 0.923 108 N N -0.238 118.248 118.700 -0.358 0.000 2.292 108 N HA -0.187 4.552 4.740 -0.001 0.000 0.219 108 N C 0.978 176.536 175.510 0.079 0.000 1.011 108 N CA 2.629 55.568 53.050 -0.185 0.000 2.776 108 N CB -1.724 36.558 38.487 -0.341 0.000 0.819 108 N HN 0.791 nan 8.380 nan 0.000 0.457 109 W N 1.303 122.629 121.300 0.043 0.000 2.865 109 W HA 0.550 5.209 4.660 -0.001 0.000 0.300 109 W C 0.630 177.202 176.519 0.088 0.000 1.096 109 W CA 0.469 57.877 57.345 0.105 0.000 1.524 109 W CB -0.563 29.016 29.460 0.198 0.000 0.991 109 W HN 0.110 nan 8.180 nan 0.000 0.571 110 G N 2.192 110.575 108.800 -0.695 0.000 2.667 110 G HA2 0.242 4.201 3.960 -0.001 0.000 0.250 110 G HA3 0.242 4.201 3.960 -0.001 0.000 0.250 110 G C -0.164 174.583 174.900 -0.255 0.000 1.212 110 G CA 0.091 44.789 45.100 -0.671 0.000 0.874 110 G HN -0.012 nan 8.290 nan 0.000 0.561 111 T N -1.595 112.844 114.554 -0.190 0.000 2.898 111 T HA 0.226 4.575 4.350 -0.001 0.000 0.301 111 T C 1.898 176.532 174.700 -0.111 0.000 1.049 111 T CA 0.444 62.484 62.100 -0.101 0.000 1.095 111 T CB 0.577 69.400 68.868 -0.075 0.000 0.976 111 T HN 0.752 nan 8.240 nan 0.000 0.539 112 S N 2.186 117.840 115.700 -0.077 0.000 2.470 112 S HA 0.222 4.691 4.470 -0.001 0.000 0.225 112 S C 1.828 176.387 174.600 -0.069 0.000 1.006 112 S CA 0.651 58.808 58.200 -0.072 0.000 0.934 112 S CB -0.467 62.702 63.200 -0.051 0.000 0.778 112 S HN 1.737 nan 8.310 nan 0.000 0.517 113 G N 0.870 109.630 108.800 -0.067 0.000 2.148 113 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 113 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 113 G C -0.315 174.558 174.900 -0.045 0.000 0.981 113 G CA 0.242 45.301 45.100 -0.068 0.000 0.670 113 G HN 0.627 nan 8.290 nan 0.000 0.528 114 E N -0.396 119.782 120.200 -0.037 0.000 2.231 114 E HA 0.726 5.075 4.350 -0.001 0.000 0.277 114 E C 0.122 176.708 176.600 -0.025 0.000 0.999 114 E CA -0.554 55.829 56.400 -0.028 0.000 0.827 114 E CB 1.627 31.311 29.700 -0.027 0.000 1.101 114 E HN 0.279 nan 8.360 nan 0.000 0.393 115 L N 1.580 122.790 121.223 -0.022 0.000 2.370 115 L HA 0.374 4.713 4.340 -0.001 0.000 0.266 115 L C 0.155 177.011 176.870 -0.022 0.000 1.002 115 L CA -0.901 53.927 54.840 -0.020 0.000 0.818 115 L CB 2.160 44.210 42.059 -0.015 0.000 1.325 115 L HN 0.610 nan 8.230 nan 0.000 0.418 116 S N 0.748 116.438 115.700 -0.017 0.000 2.624 116 S HA 0.386 4.856 4.470 -0.001 0.000 0.263 116 S C 1.080 175.671 174.600 -0.015 0.000 1.287 116 S CA 0.012 58.202 58.200 -0.016 0.000 0.990 116 S CB 1.588 64.782 63.200 -0.009 0.000 0.950 116 S HN 0.725 nan 8.310 nan 0.000 0.561 117 A N 0.532 123.343 122.820 -0.014 0.000 1.908 117 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 117 A C 2.107 179.697 177.584 0.011 0.000 1.181 117 A CA 2.002 54.033 52.037 -0.009 0.000 0.627 117 A CB -1.336 17.660 19.000 -0.007 0.000 0.818 117 A HN 0.993 nan 8.150 nan 0.000 0.445 118 E N 0.034 120.241 120.200 0.013 0.000 2.077 118 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 118 E C 2.142 178.757 176.600 0.025 0.000 0.989 118 E CA 1.887 58.301 56.400 0.024 0.000 0.800 118 E CB -0.305 29.405 29.700 0.016 0.000 0.746 118 E HN 0.730 nan 8.360 nan 0.000 0.452 119 Q N -0.531 119.274 119.800 0.009 0.000 2.119 119 Q HA -0.097 4.243 4.340 -0.001 0.000 0.201 119 Q C 2.301 178.307 176.000 0.009 0.000 0.972 119 Q CA 1.440 57.243 55.803 0.000 0.000 0.847 119 Q CB 0.029 28.759 28.738 -0.013 0.000 0.903 119 Q HN 0.200 nan 8.270 nan 0.000 0.433 120 V N 1.590 121.508 119.914 0.007 0.000 2.332 120 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 120 V C 1.480 177.589 176.094 0.025 0.000 1.055 120 V CA 2.047 64.348 62.300 0.001 0.000 1.038 120 V CB -0.453 31.353 31.823 -0.028 0.000 0.651 120 V HN 0.337 nan 8.190 nan 0.000 0.450 121 D N -0.137 120.306 120.400 0.072 0.000 2.117 121 D HA -0.096 4.543 4.640 -0.001 0.000 0.198 121 D C 2.154 178.574 176.300 0.201 0.000 0.982 121 D CA 1.044 55.158 54.000 0.189 0.000 0.828 121 D CB -0.266 40.668 40.800 0.222 0.000 0.967 121 D HN 0.326 nan 8.370 nan 0.000 0.464 122 L N 0.020 121.312 121.223 0.114 0.000 2.042 122 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 122 L C 2.374 179.306 176.870 0.103 0.000 1.076 122 L CA 0.781 55.677 54.840 0.093 0.000 0.749 122 L CB -0.334 41.739 42.059 0.024 0.000 0.893 122 L HN 0.078 nan 8.230 nan 0.000 0.432 123 M N -0.532 119.107 119.600 0.065 0.000 2.132 123 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 123 M C 2.597 178.985 176.300 0.146 0.000 1.065 123 M CA 1.930 57.275 55.300 0.074 0.000 1.122 123 M CB -1.510 31.119 32.600 0.048 0.000 1.365 123 M HN 0.266 nan 8.290 nan 0.000 0.411 124 A N 0.918 123.804 122.820 0.109 0.000 1.877 124 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 124 A C 2.118 179.850 177.584 0.248 0.000 1.186 124 A CA 1.811 53.895 52.037 0.077 0.000 0.620 124 A CB -0.791 18.070 19.000 -0.231 0.000 0.822 124 A HN 0.510 nan 8.150 nan 0.000 0.443 125 N N -1.493 117.419 118.700 0.353 0.000 2.142 125 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 125 N C 1.657 177.299 175.510 0.220 0.000 1.023 125 N CA 1.717 54.947 53.050 0.301 0.000 0.852 125 N CB -0.571 38.059 38.487 0.238 0.000 0.998 125 N HN 0.678 nan 8.380 nan 0.000 0.424 126 Y N 1.984 122.325 120.300 0.068 0.000 2.165 126 Y HA -0.111 4.439 4.550 -0.001 0.000 0.286 126 Y C 2.207 178.096 175.900 -0.019 0.000 1.155 126 Y CA 1.385 59.482 58.100 -0.004 0.000 1.164 126 Y CB -0.388 37.980 38.460 -0.153 0.000 0.978 126 Y HN -0.019 nan 8.280 nan 0.000 0.513 127 L N -0.234 121.056 121.223 0.113 0.000 2.275 127 L HA -0.198 4.142 4.340 -0.001 0.000 0.215 127 L C 1.993 178.837 176.870 -0.042 0.000 1.119 127 L CA 0.819 55.653 54.840 -0.011 0.000 0.790 127 L CB -0.410 41.682 42.059 0.054 0.000 0.919 127 L HN 0.336 nan 8.230 nan 0.000 0.443 128 L N -0.676 120.557 121.223 0.017 0.000 2.509 128 L HA 0.065 4.404 4.340 -0.001 0.000 0.222 128 L C 0.748 177.603 176.870 -0.025 0.000 1.123 128 L CA 0.032 54.884 54.840 0.020 0.000 0.856 128 L CB 0.047 42.156 42.059 0.085 0.000 0.985 128 L HN 0.167 nan 8.230 nan 0.000 0.456 129 L N -0.677 120.507 121.223 -0.065 0.000 2.399 129 L HA 0.237 4.577 4.340 -0.001 0.000 0.265 129 L C -0.104 176.683 176.870 -0.138 0.000 1.089 129 L CA -0.641 54.148 54.840 -0.084 0.000 0.802 129 L CB 0.853 42.891 42.059 -0.035 0.000 1.180 129 L HN -0.044 nan 8.230 nan 0.000 0.454 130 D N 3.113 123.442 120.400 -0.118 0.000 2.325 130 D HA 0.192 4.832 4.640 -0.001 0.000 0.251 130 D C -2.116 174.114 176.300 -0.117 0.000 1.196 130 D CA -0.834 53.101 54.000 -0.107 0.000 0.866 130 D CB 1.038 41.792 40.800 -0.077 0.000 1.101 130 D HN 0.265 nan 8.370 nan 0.000 0.476 131 P HA 0.234 nan 4.420 nan 0.000 0.279 131 P C -0.963 176.338 177.300 0.000 0.000 1.239 131 P CA -0.520 62.544 63.100 -0.060 0.000 0.789 131 P CB 1.306 32.949 31.700 -0.094 0.000 0.933 132 A N 2.588 125.434 122.820 0.042 0.000 2.293 132 A HA 0.631 4.950 4.320 -0.001 0.000 0.302 132 A C 0.257 177.894 177.584 0.088 0.000 1.119 132 A CA -0.613 51.457 52.037 0.056 0.000 0.823 132 A CB 0.379 19.410 19.000 0.051 0.000 1.097 132 A HN 0.645 nan 8.150 nan 0.000 0.491 133 A N 2.628 125.509 122.820 0.101 0.000 2.401 133 A HA 0.602 4.922 4.320 -0.001 0.000 0.259 133 A C -2.247 175.406 177.584 0.116 0.000 1.103 133 A CA -1.130 50.974 52.037 0.111 0.000 0.789 133 A CB -0.654 18.489 19.000 0.239 0.000 1.035 133 A HN 0.639 nan 8.150 nan 0.000 0.491 134 P HA 0.255 nan 4.420 nan 0.000 0.270 134 P C -2.443 175.070 177.300 0.355 0.000 1.223 134 P CA -0.711 62.401 63.100 0.020 0.000 0.785 134 P CB -0.232 31.146 31.700 -0.536 0.000 0.923 135 P HA 0.025 nan 4.420 nan 0.000 0.267 135 P C 0.031 177.612 177.300 0.468 0.000 1.200 135 P CA 0.399 63.706 63.100 0.345 0.000 0.772 135 P CB 0.376 32.238 31.700 0.269 0.000 0.855 136 E N 1.215 121.595 120.200 0.301 0.000 2.376 136 E HA 0.303 4.652 4.350 -0.001 0.000 0.254 136 E C -0.750 175.990 176.600 0.233 0.000 1.213 136 E CA 0.043 56.561 56.400 0.197 0.000 0.945 136 E CB 0.322 30.074 29.700 0.087 0.000 1.057 136 E HN 0.328 nan 8.360 nan 0.000 0.479 137 F N 0.027 119.969 119.950 -0.014 0.000 3.090 137 F HA 0.372 4.899 4.527 -0.001 0.000 0.381 137 F C 0.144 175.918 175.800 -0.043 0.000 1.231 137 F CA -0.311 57.685 58.000 -0.006 0.000 1.177 137 F CB 0.734 39.736 39.000 0.003 0.000 1.598 137 F HN 0.406 nan 8.300 nan 0.000 0.589 138 G N 2.561 111.274 108.800 -0.145 0.000 2.702 138 G HA2 0.274 4.234 3.960 -0.001 0.000 0.254 138 G HA3 0.274 4.234 3.960 -0.001 0.000 0.254 138 G C 0.716 175.536 174.900 -0.135 0.000 1.380 138 G CA -0.500 44.539 45.100 -0.102 0.000 1.042 138 G HN 0.547 nan 8.290 nan 0.000 0.557 139 M N -0.211 119.330 119.600 -0.098 0.000 2.108 139 M HA -0.024 4.455 4.480 -0.001 0.000 0.261 139 M C 2.321 178.564 176.300 -0.095 0.000 1.066 139 M CA 1.922 57.170 55.300 -0.086 0.000 1.107 139 M CB -0.470 32.087 32.600 -0.072 0.000 1.356 139 M HN 0.614 nan 8.290 nan 0.000 0.406 140 K N -0.575 119.758 120.400 -0.111 0.000 2.026 140 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 140 K C 1.714 178.222 176.600 -0.153 0.000 1.048 140 K CA 2.004 58.230 56.287 -0.101 0.000 0.929 140 K CB -0.102 32.342 32.500 -0.093 0.000 0.713 140 K HN 0.293 nan 8.250 nan 0.000 0.439 141 E N 0.501 120.509 120.200 -0.320 0.000 2.077 141 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 141 E C 1.993 178.378 176.600 -0.359 0.000 0.989 141 E CA 1.674 57.733 56.400 -0.567 0.000 0.800 141 E CB -0.101 28.762 29.700 -1.394 0.000 0.746 141 E HN 0.346 nan 8.360 nan 0.000 0.452 142 M N -0.139 119.344 119.600 -0.195 0.000 2.086 142 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 142 M C 2.215 178.588 176.300 0.123 0.000 1.067 142 M CA 1.486 56.855 55.300 0.116 0.000 1.116 142 M CB -0.234 32.422 32.600 0.092 0.000 1.348 142 M HN -0.011 nan 8.290 nan 0.000 0.407 143 R N 0.237 120.780 120.500 0.072 0.000 2.120 143 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 143 R C 1.904 178.326 176.300 0.203 0.000 1.123 143 R CA 1.247 57.460 56.100 0.190 0.000 0.975 143 R CB -0.319 30.062 30.300 0.135 0.000 0.866 143 R HN 0.536 nan 8.270 nan 0.000 0.446 144 E N 0.126 120.385 120.200 0.099 0.000 2.150 144 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 144 E C 1.870 178.538 176.600 0.113 0.000 0.985 144 E CA 1.518 57.964 56.400 0.077 0.000 0.814 144 E CB 0.081 29.794 29.700 0.023 0.000 0.752 144 E HN 0.318 nan 8.360 nan 0.000 0.466 145 S N -0.195 115.606 115.700 0.168 0.000 2.528 145 S HA -0.064 4.405 4.470 -0.001 0.000 0.219 145 S C 0.337 175.072 174.600 0.226 0.000 0.985 145 S CA -0.560 57.757 58.200 0.195 0.000 0.914 145 S CB -0.205 63.151 63.200 0.260 0.000 0.776 145 S HN 0.301 nan 8.310 nan 0.000 0.526 146 W N 3.625 124.940 121.300 0.025 0.000 2.368 146 W HA 0.486 5.146 4.660 -0.001 0.000 0.316 146 W C -0.573 175.913 176.519 -0.055 0.000 1.375 146 W CA -1.050 56.290 57.345 -0.008 0.000 1.261 146 W CB -0.011 29.446 29.460 -0.006 0.000 1.298 146 W HN 0.030 nan 8.180 nan 0.000 0.539 147 K N 5.032 125.273 120.400 -0.265 0.000 2.541 147 K HA 0.403 4.723 4.320 -0.001 0.000 0.250 147 K C -1.453 174.746 176.600 -0.669 0.000 0.950 147 K CA -0.953 55.013 56.287 -0.534 0.000 0.805 147 K CB 2.221 34.476 32.500 -0.408 0.000 1.166 147 K HN 0.085 nan 8.250 nan 0.000 0.430 148 V N 4.935 124.434 119.914 -0.693 0.000 2.304 148 V HA 0.096 4.216 4.120 -0.001 0.000 0.269 148 V C 0.842 176.716 176.094 -0.367 0.000 1.036 148 V CA -0.514 61.517 62.300 -0.449 0.000 0.840 148 V CB 0.500 32.103 31.823 -0.366 0.000 1.036 148 V HN 0.827 nan 8.190 nan 0.000 0.466 149 H N 3.162 122.182 119.070 -0.084 0.000 2.395 149 H HA 0.109 4.665 4.556 -0.001 0.000 0.299 149 H C 0.353 175.654 175.328 -0.045 0.000 1.070 149 H CA 1.043 57.056 56.048 -0.057 0.000 1.356 149 H CB 0.631 30.374 29.762 -0.032 0.000 1.401 149 H HN 0.393 nan 8.280 nan 0.000 0.524 150 V N 1.376 121.326 119.914 0.060 0.000 2.419 150 V HA 0.424 4.544 4.120 -0.001 0.000 0.287 150 V C 0.084 176.181 176.094 0.005 0.000 1.017 150 V CA -1.038 61.282 62.300 0.034 0.000 0.844 150 V CB 1.213 33.066 31.823 0.052 0.000 1.011 150 V HN 0.342 nan 8.190 nan 0.000 0.429 151 A N 7.033 129.846 122.820 -0.013 0.000 2.531 151 A HA 0.405 4.724 4.320 -0.001 0.000 0.236 151 A C -1.009 176.580 177.584 0.009 0.000 1.062 151 A CA -0.496 51.531 52.037 -0.015 0.000 0.760 151 A CB -0.025 18.962 19.000 -0.022 0.000 0.995 151 A HN 0.648 nan 8.150 nan 0.000 0.501 152 P HA -0.261 nan 4.420 nan 0.000 0.216 152 P C 1.104 178.427 177.300 0.038 0.000 1.157 152 P CA 2.089 65.207 63.100 0.030 0.000 0.880 152 P CB -0.081 31.630 31.700 0.018 0.000 0.791 153 E N -0.679 119.536 120.200 0.025 0.000 2.267 153 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 153 E C 0.791 177.408 176.600 0.027 0.000 0.998 153 E CA 1.179 57.594 56.400 0.025 0.000 0.830 153 E CB -0.800 28.908 29.700 0.014 0.000 0.751 153 E HN 0.292 nan 8.360 nan 0.000 0.491 154 D N 0.458 120.874 120.400 0.027 0.000 2.349 154 D HA 0.095 4.734 4.640 -0.001 0.000 0.214 154 D C 0.341 176.664 176.300 0.039 0.000 1.063 154 D CA 0.076 54.091 54.000 0.026 0.000 0.847 154 D CB 0.235 41.045 40.800 0.017 0.000 0.933 154 D HN 0.122 nan 8.370 nan 0.000 0.513 155 R N 1.484 122.017 120.500 0.055 0.000 2.583 155 R HA 0.340 4.679 4.340 -0.001 0.000 0.268 155 R C -2.059 174.294 176.300 0.089 0.000 1.101 155 R CA -1.265 54.881 56.100 0.075 0.000 1.180 155 R CB -0.038 30.323 30.300 0.101 0.000 1.128 155 R HN -0.028 nan 8.270 nan 0.000 0.568 156 P HA 0.001 nan 4.420 nan 0.000 0.272 156 P C 0.128 177.557 177.300 0.214 0.000 1.230 156 P CA -0.035 63.141 63.100 0.127 0.000 0.788 156 P CB 0.719 32.489 31.700 0.117 0.000 0.949 157 T N -2.768 111.881 114.554 0.158 0.000 3.086 157 T HA 0.115 4.465 4.350 -0.001 0.000 0.250 157 T C 0.622 175.430 174.700 0.180 0.000 1.074 157 T CA -0.008 62.211 62.100 0.197 0.000 0.988 157 T CB -0.162 68.763 68.868 0.094 0.000 0.988 157 T HN 0.681 nan 8.240 nan 0.000 0.530 158 Q N -0.297 119.479 119.800 -0.040 0.000 2.575 158 Q HA 0.351 4.690 4.340 -0.001 0.000 0.290 158 Q C -1.337 174.182 176.000 -0.802 0.000 0.963 158 Q CA -1.188 54.234 55.803 -0.635 0.000 0.783 158 Q CB 1.041 29.544 28.738 -0.392 0.000 1.467 158 Q HN 0.144 nan 8.270 nan 0.000 0.402 159 Q N 1.226 120.209 119.800 -1.362 0.000 2.255 159 Q HA 0.075 4.414 4.340 -0.001 0.000 0.280 159 Q C -0.071 175.667 176.000 -0.437 0.000 1.068 159 Q CA 0.469 55.695 55.803 -0.962 0.000 0.911 159 Q CB 0.536 28.742 28.738 -0.887 0.000 1.157 159 Q HN 0.774 nan 8.270 nan 0.000 0.380 160 M N 2.466 121.904 119.600 -0.271 0.000 2.382 160 M HA 0.078 4.558 4.480 -0.001 0.000 0.247 160 M C -0.060 176.128 176.300 -0.188 0.000 1.104 160 M CA -0.024 55.165 55.300 -0.185 0.000 1.030 160 M CB 0.090 32.619 32.600 -0.118 0.000 1.424 160 M HN 0.548 nan 8.290 nan 0.000 0.486 161 N N -0.039 118.505 118.700 -0.261 0.000 2.485 161 N HA 0.184 4.924 4.740 -0.001 0.000 0.280 161 N C -0.340 175.075 175.510 -0.159 0.000 1.205 161 N CA -0.618 52.258 53.050 -0.291 0.000 0.959 161 N CB 0.422 38.478 38.487 -0.719 0.000 1.206 161 N HN -0.057 nan 8.380 nan 0.000 0.545 162 D N -1.978 118.429 120.400 0.013 0.000 2.427 162 D HA 0.085 4.725 4.640 -0.001 0.000 0.224 162 D C -0.829 175.633 176.300 0.270 0.000 1.157 162 D CA -0.576 53.489 54.000 0.108 0.000 0.828 162 D CB -0.362 40.498 40.800 0.099 0.000 0.974 162 D HN 0.366 nan 8.370 nan 0.000 0.498 163 W N 1.078 122.375 121.300 -0.005 0.000 2.150 163 W HA 0.307 4.967 4.660 -0.001 0.000 0.341 163 W C 0.744 177.271 176.519 0.013 0.000 1.276 163 W CA -1.078 56.274 57.345 0.012 0.000 1.238 163 W CB 0.063 29.543 29.460 0.034 0.000 1.128 163 W HN -0.095 nan 8.180 nan 0.000 0.581 164 D N 2.569 123.113 120.400 0.240 0.000 2.494 164 D HA 0.113 4.752 4.640 -0.001 0.000 0.217 164 D C 1.216 177.629 176.300 0.189 0.000 1.153 164 D CA 0.071 54.161 54.000 0.150 0.000 0.954 164 D CB 0.177 41.027 40.800 0.083 0.000 1.034 164 D HN 0.294 nan 8.370 nan 0.000 0.518 165 L N 2.125 123.479 121.223 0.217 0.000 2.042 165 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 165 L C 2.071 179.049 176.870 0.180 0.000 1.076 165 L CA 1.140 56.120 54.840 0.233 0.000 0.749 165 L CB -0.240 41.958 42.059 0.231 0.000 0.893 165 L HN 0.390 nan 8.230 nan 0.000 0.432 166 E N -0.226 120.072 120.200 0.164 0.000 2.265 166 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 166 E C 1.190 177.859 176.600 0.115 0.000 0.996 166 E CA 0.849 57.355 56.400 0.177 0.000 0.832 166 E CB -0.124 29.701 29.700 0.208 0.000 0.756 166 E HN 0.347 nan 8.360 nan 0.000 0.491 167 N N 0.203 118.955 118.700 0.087 0.000 2.230 167 N HA 0.071 4.811 4.740 -0.001 0.000 0.202 167 N C -0.259 175.315 175.510 0.106 0.000 1.119 167 N CA -0.037 53.054 53.050 0.068 0.000 0.851 167 N CB 0.341 38.875 38.487 0.079 0.000 0.990 167 N HN 0.015 nan 8.380 nan 0.000 0.497 168 L N 0.536 121.819 121.223 0.100 0.000 2.436 168 L HA 0.263 4.603 4.340 -0.001 0.000 0.265 168 L C -0.645 176.260 176.870 0.059 0.000 1.168 168 L CA -0.106 54.823 54.840 0.148 0.000 0.815 168 L CB 0.379 42.547 42.059 0.181 0.000 1.109 168 L HN -0.007 nan 8.230 nan 0.000 0.462 169 F N 1.042 120.931 119.950 -0.101 0.000 2.507 169 F HA 0.239 4.765 4.527 -0.001 0.000 0.325 169 F C 0.381 176.161 175.800 -0.033 0.000 1.116 169 F CA -0.405 57.487 58.000 -0.181 0.000 0.930 169 F CB 2.002 40.702 39.000 -0.501 0.000 1.146 169 F HN 0.211 nan 8.300 nan 0.000 0.447 170 S N 3.268 119.071 115.700 0.172 0.000 2.420 170 S HA 0.689 5.159 4.470 -0.001 0.000 0.313 170 S C -1.045 173.670 174.600 0.192 0.000 1.079 170 S CA -0.463 57.847 58.200 0.184 0.000 1.104 170 S CB 0.243 63.554 63.200 0.185 0.000 0.969 170 S HN 0.360 nan 8.310 nan 0.000 0.471 171 V N 5.308 125.312 119.914 0.151 0.000 2.417 171 V HA 0.382 4.501 4.120 -0.001 0.000 0.291 171 V C 0.437 176.576 176.094 0.074 0.000 1.024 171 V CA -0.807 61.555 62.300 0.103 0.000 0.861 171 V CB 1.741 33.630 31.823 0.111 0.000 0.985 171 V HN 0.848 nan 8.190 nan 0.000 0.436 172 T N 6.760 121.337 114.554 0.040 0.000 2.799 172 T HA 0.335 4.685 4.350 -0.001 0.000 0.296 172 T C 0.186 174.869 174.700 -0.028 0.000 0.947 172 T CA 0.154 62.256 62.100 0.002 0.000 1.141 172 T CB -0.026 68.814 68.868 -0.046 0.000 0.891 172 T HN 0.398 nan 8.240 nan 0.000 0.533 173 L N 4.739 125.956 121.223 -0.010 0.000 2.494 173 L HA 0.353 4.692 4.340 -0.001 0.000 0.251 173 L C 1.875 178.728 176.870 -0.028 0.000 1.119 173 L CA -0.601 54.235 54.840 -0.005 0.000 1.026 173 L CB 0.105 42.173 42.059 0.015 0.000 1.370 173 L HN 0.684 nan 8.230 nan 0.000 0.426 174 R N 1.091 121.555 120.500 -0.060 0.000 2.292 174 R HA -0.267 4.072 4.340 -0.001 0.000 0.223 174 R C 1.152 177.397 176.300 -0.092 0.000 1.088 174 R CA 2.829 58.873 56.100 -0.094 0.000 0.849 174 R CB 0.054 30.274 30.300 -0.132 0.000 0.852 174 R HN 0.550 nan 8.270 nan 0.000 0.424 175 D N -0.486 119.885 120.400 -0.049 0.000 2.182 175 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 175 D C 1.467 177.694 176.300 -0.121 0.000 0.986 175 D CA 1.537 55.496 54.000 -0.068 0.000 0.847 175 D CB -0.203 40.612 40.800 0.025 0.000 0.942 175 D HN 0.501 nan 8.370 nan 0.000 0.467 176 A N -0.228 122.544 122.820 -0.080 0.000 2.206 176 A HA 0.377 4.697 4.320 -0.001 0.000 0.211 176 A C 1.795 179.309 177.584 -0.117 0.000 1.158 176 A CA 0.944 52.928 52.037 -0.090 0.000 0.761 176 A CB -0.431 18.549 19.000 -0.034 0.000 0.801 176 A HN 0.248 nan 8.150 nan 0.000 0.473 177 G N -0.870 107.858 108.800 -0.119 0.000 2.221 177 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.265 177 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.265 177 G C -0.077 174.810 174.900 -0.023 0.000 1.041 177 G CA 0.691 45.741 45.100 -0.083 0.000 0.807 177 G HN 0.674 nan 8.290 nan 0.000 0.502 178 Q N -1.173 118.619 119.800 -0.014 0.000 2.552 178 Q HA 0.824 5.164 4.340 -0.001 0.000 0.289 178 Q C 0.308 176.323 176.000 0.025 0.000 1.097 178 Q CA -0.935 54.876 55.803 0.013 0.000 0.812 178 Q CB 2.176 30.923 28.738 0.014 0.000 1.460 178 Q HN 0.761 nan 8.270 nan 0.000 0.452 179 I N -2.516 118.080 120.570 0.044 0.000 2.686 179 I HA 0.906 5.076 4.170 -0.001 0.000 0.295 179 I C -1.290 174.871 176.117 0.074 0.000 1.114 179 I CA -1.191 60.147 61.300 0.062 0.000 1.038 179 I CB 2.170 40.215 38.000 0.077 0.000 1.238 179 I HN 0.549 nan 8.210 nan 0.000 0.420 180 A N 6.820 129.689 122.820 0.083 0.000 2.303 180 A HA 0.779 5.099 4.320 -0.001 0.000 0.320 180 A C -0.684 176.966 177.584 0.109 0.000 1.192 180 A CA -0.633 51.456 52.037 0.087 0.000 0.821 180 A CB 0.965 20.013 19.000 0.080 0.000 1.188 180 A HN 0.774 nan 8.150 nan 0.000 0.492 181 L N 3.950 125.234 121.223 0.102 0.000 2.255 181 L HA 0.446 4.786 4.340 -0.001 0.000 0.289 181 L C -0.706 176.182 176.870 0.031 0.000 1.046 181 L CA 0.016 54.920 54.840 0.107 0.000 0.816 181 L CB 0.550 42.710 42.059 0.168 0.000 1.197 181 L HN 0.564 nan 8.230 nan 0.000 0.427 182 I N 2.257 122.886 120.570 0.098 0.000 2.433 182 I HA 0.222 4.391 4.170 -0.001 0.000 0.292 182 I C 0.089 176.281 176.117 0.125 0.000 1.001 182 I CA -0.682 60.685 61.300 0.112 0.000 1.119 182 I CB 2.126 40.286 38.000 0.266 0.000 1.289 182 I HN 0.517 nan 8.210 nan 0.000 0.438 183 D N 4.642 125.048 120.400 0.009 0.000 2.450 183 D HA 0.005 4.645 4.640 -0.001 0.000 0.247 183 D C 1.149 177.516 176.300 0.113 0.000 1.162 183 D CA 0.325 54.315 54.000 -0.016 0.000 0.879 183 D CB 1.817 42.524 40.800 -0.155 0.000 1.163 183 D HN 0.824 nan 8.370 nan 0.000 0.472 184 G N 2.278 111.190 108.800 0.187 0.000 2.534 184 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 184 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 184 G C 1.340 176.278 174.900 0.062 0.000 1.128 184 G CA 0.931 46.222 45.100 0.319 0.000 0.784 184 G HN 0.535 nan 8.290 nan 0.000 0.542 185 S N -0.529 115.052 115.700 -0.199 0.000 2.545 185 S HA -0.021 4.449 4.470 -0.001 0.000 0.232 185 S C 2.126 176.223 174.600 -0.838 0.000 1.070 185 S CA 1.159 59.113 58.200 -0.411 0.000 0.923 185 S CB -0.113 62.975 63.200 -0.186 0.000 0.806 185 S HN 0.354 nan 8.310 nan 0.000 0.506 186 T N -2.525 111.646 114.554 -0.637 0.000 3.037 186 T HA 0.169 4.519 4.350 -0.001 0.000 0.251 186 T C 0.382 174.734 174.700 -0.581 0.000 1.079 186 T CA 0.260 62.023 62.100 -0.561 0.000 1.067 186 T CB -0.769 67.939 68.868 -0.268 0.000 0.948 186 T HN 0.353 nan 8.240 nan 0.000 0.496 187 Y N 0.357 120.566 120.300 -0.153 0.000 4.668 187 Y HA -0.189 4.361 4.550 -0.001 0.000 0.234 187 Y C 0.315 176.152 175.900 -0.105 0.000 1.056 187 Y CA 0.067 58.057 58.100 -0.183 0.000 2.025 187 Y CB -2.756 35.412 38.460 -0.487 0.000 1.613 187 Y HN 0.587 nan 8.280 nan 0.000 0.653 188 E N 1.401 121.578 120.200 -0.038 0.000 2.316 188 E HA 0.377 4.726 4.350 -0.001 0.000 0.275 188 E C 0.019 176.589 176.600 -0.051 0.000 1.029 188 E CA -0.457 55.915 56.400 -0.046 0.000 0.871 188 E CB 0.461 30.099 29.700 -0.104 0.000 1.022 188 E HN 0.357 nan 8.360 nan 0.000 0.418 189 I N 6.441 126.998 120.570 -0.022 0.000 2.389 189 I HA -0.046 4.123 4.170 -0.001 0.000 0.295 189 I C 1.281 177.346 176.117 -0.087 0.000 1.117 189 I CA -0.239 61.049 61.300 -0.021 0.000 1.317 189 I CB 0.429 38.437 38.000 0.014 0.000 1.431 189 I HN 0.458 nan 8.210 nan 0.000 0.521 190 K N 3.059 123.339 120.400 -0.199 0.000 2.148 190 K HA 0.004 4.323 4.320 -0.001 0.000 0.204 190 K C 0.842 177.383 176.600 -0.098 0.000 1.050 190 K CA 0.761 56.839 56.287 -0.348 0.000 0.942 190 K CB -0.072 31.815 32.500 -1.021 0.000 0.724 190 K HN 0.661 nan 8.250 nan 0.000 0.446 191 T N -0.978 113.571 114.554 -0.008 0.000 2.907 191 T HA 0.333 4.683 4.350 -0.001 0.000 0.344 191 T C -1.962 172.789 174.700 0.085 0.000 1.675 191 T CA -0.714 61.443 62.100 0.095 0.000 1.076 191 T CB 1.336 70.340 68.868 0.228 0.000 1.483 191 T HN -0.236 nan 8.240 nan 0.000 0.487 192 V N 4.728 124.688 119.914 0.078 0.000 2.444 192 V HA 0.596 4.715 4.120 -0.001 0.000 0.294 192 V C -0.332 175.802 176.094 0.066 0.000 1.022 192 V CA -0.703 61.636 62.300 0.066 0.000 0.850 192 V CB 1.393 33.245 31.823 0.048 0.000 0.992 192 V HN 0.780 nan 8.190 nan 0.000 0.426 193 L N 3.688 124.951 121.223 0.067 0.000 2.334 193 L HA 0.626 4.966 4.340 -0.001 0.000 0.276 193 L C -0.685 176.210 176.870 0.042 0.000 1.014 193 L CA -0.632 54.242 54.840 0.057 0.000 0.815 193 L CB 2.116 44.214 42.059 0.066 0.000 1.268 193 L HN 0.555 nan 8.230 nan 0.000 0.428 194 D N -0.271 120.149 120.400 0.033 0.000 2.168 194 D HA 0.358 4.997 4.640 -0.001 0.000 0.246 194 D C 0.562 176.884 176.300 0.036 0.000 1.050 194 D CA -0.083 53.934 54.000 0.029 0.000 0.857 194 D CB 1.825 42.640 40.800 0.024 0.000 1.169 194 D HN 0.648 nan 8.370 nan 0.000 0.453 195 T N -1.162 113.419 114.554 0.045 0.000 3.043 195 T HA 0.471 4.820 4.350 -0.001 0.000 0.272 195 T C 1.257 176.013 174.700 0.094 0.000 0.990 195 T CA 0.322 62.460 62.100 0.063 0.000 0.897 195 T CB 0.550 69.455 68.868 0.062 0.000 1.111 195 T HN 0.557 nan 8.240 nan 0.000 0.529 196 G N 1.129 109.986 108.800 0.095 0.000 4.244 196 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.222 196 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.222 196 G C -0.564 174.463 174.900 0.212 0.000 1.665 196 G CA -0.271 44.937 45.100 0.181 0.000 1.315 196 G HN 0.484 nan 8.290 nan 0.000 0.637 197 Y N 1.327 121.637 120.300 0.015 0.000 2.598 197 Y HA 0.718 5.268 4.550 -0.001 0.000 0.340 197 Y C 0.926 176.821 175.900 -0.009 0.000 1.038 197 Y CA -0.302 57.800 58.100 0.004 0.000 1.100 197 Y CB 1.757 40.219 38.460 0.003 0.000 1.281 197 Y HN 1.069 nan 8.280 nan 0.000 0.488 198 A N 1.642 124.464 122.820 0.003 0.000 2.589 198 A HA 0.130 4.450 4.320 -0.001 0.000 0.265 198 A C -0.374 177.223 177.584 0.022 0.000 0.973 198 A CA 0.224 52.243 52.037 -0.030 0.000 0.902 198 A CB -1.064 17.879 19.000 -0.096 0.000 0.846 198 A HN 0.471 nan 8.150 nan 0.000 0.489 199 V N 3.908 123.828 119.914 0.010 0.000 2.546 199 V HA 0.158 4.277 4.120 -0.001 0.000 0.284 199 V C 1.270 177.383 176.094 0.032 0.000 1.050 199 V CA 0.182 62.501 62.300 0.032 0.000 0.981 199 V CB 1.184 33.023 31.823 0.027 0.000 0.990 199 V HN 1.094 nan 8.190 nan 0.000 0.474 200 H N 4.337 123.392 119.070 -0.025 0.000 2.388 200 H HA 0.404 4.960 4.556 -0.001 0.000 0.304 200 H C 0.382 175.731 175.328 0.035 0.000 1.049 200 H CA 1.301 57.346 56.048 -0.006 0.000 1.371 200 H CB 0.478 30.227 29.762 -0.022 0.000 1.436 200 H HN 0.648 nan 8.280 nan 0.000 0.544 201 I N -2.772 117.792 120.570 -0.010 0.000 2.994 201 I HA 0.555 4.724 4.170 -0.001 0.000 0.306 201 I C -1.063 174.899 176.117 -0.258 0.000 1.195 201 I CA -1.012 60.175 61.300 -0.188 0.000 1.001 201 I CB 2.774 40.596 38.000 -0.296 0.000 1.244 201 I HN -0.233 nan 8.210 nan 0.000 0.437 202 S N 2.664 118.029 115.700 -0.559 0.000 2.482 202 S HA 0.712 5.182 4.470 -0.001 0.000 0.303 202 S C -0.650 173.687 174.600 -0.438 0.000 1.091 202 S CA -0.805 57.214 58.200 -0.302 0.000 1.057 202 S CB 1.331 64.507 63.200 -0.040 0.000 1.031 202 S HN 0.456 nan 8.310 nan 0.000 0.485 203 R N 1.723 122.134 120.500 -0.148 0.000 2.771 203 R HA 0.540 4.880 4.340 -0.001 0.000 0.274 203 R C -1.472 174.884 176.300 0.094 0.000 0.987 203 R CA -0.810 55.235 56.100 -0.092 0.000 0.908 203 R CB 1.286 31.512 30.300 -0.123 0.000 1.213 203 R HN 0.420 nan 8.270 nan 0.000 0.468 204 L N 1.401 122.675 121.223 0.084 0.000 2.334 204 L HA 0.404 4.743 4.340 -0.001 0.000 0.273 204 L C 0.889 177.857 176.870 0.163 0.000 1.013 204 L CA -0.399 54.531 54.840 0.150 0.000 0.816 204 L CB 1.782 43.890 42.059 0.082 0.000 1.278 204 L HN 0.793 nan 8.230 nan 0.000 0.431 205 S N 1.162 117.018 115.700 0.260 0.000 2.589 205 S HA 0.244 4.713 4.470 -0.001 0.000 0.265 205 S C 1.279 175.931 174.600 0.087 0.000 1.342 205 S CA 0.097 58.425 58.200 0.214 0.000 1.005 205 S CB 1.020 64.430 63.200 0.349 0.000 0.909 205 S HN 0.712 nan 8.310 nan 0.000 0.555 206 A N 1.623 124.472 122.820 0.047 0.000 2.024 206 A HA -0.051 4.268 4.320 -0.001 0.000 0.220 206 A C 2.369 179.963 177.584 0.017 0.000 1.164 206 A CA 1.790 53.835 52.037 0.014 0.000 0.643 206 A CB -1.426 17.574 19.000 -0.001 0.000 0.806 206 A HN 1.329 nan 8.150 nan 0.000 0.451 207 S N -2.252 113.460 115.700 0.019 0.000 2.496 207 S HA 0.344 4.814 4.470 -0.001 0.000 0.224 207 S C 1.544 176.152 174.600 0.013 0.000 0.996 207 S CA 1.127 59.331 58.200 0.007 0.000 0.927 207 S CB -0.285 62.887 63.200 -0.048 0.000 0.774 207 S HN 1.900 nan 8.310 nan 0.000 0.524 208 G N 1.722 110.526 108.800 0.007 0.000 2.176 208 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.253 208 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.253 208 G C 0.822 175.692 174.900 -0.050 0.000 0.979 208 G CA 0.429 45.545 45.100 0.025 0.000 0.641 208 G HN 0.570 nan 8.290 nan 0.000 0.530 209 R N -0.961 119.387 120.500 -0.253 0.000 2.080 209 R HA 0.193 4.532 4.340 -0.001 0.000 0.222 209 R C 0.200 176.111 176.300 -0.649 0.000 1.107 209 R CA 0.612 56.310 56.100 -0.671 0.000 0.980 209 R CB 0.037 29.505 30.300 -1.387 0.000 0.879 209 R HN 0.348 nan 8.270 nan 0.000 0.439 210 Y N 0.756 120.941 120.300 -0.192 0.000 2.328 210 Y HA 0.293 4.842 4.550 -0.001 0.000 0.337 210 Y C -0.401 175.404 175.900 -0.158 0.000 1.008 210 Y CA -1.170 56.794 58.100 -0.227 0.000 1.129 210 Y CB 1.506 39.800 38.460 -0.276 0.000 1.185 210 Y HN -0.013 nan 8.280 nan 0.000 0.476 211 L N 5.114 126.298 121.223 -0.066 0.000 2.265 211 L HA 0.578 4.918 4.340 -0.001 0.000 0.289 211 L C -1.695 175.069 176.870 -0.177 0.000 1.033 211 L CA -0.574 54.252 54.840 -0.023 0.000 0.814 211 L CB -0.249 41.822 42.059 0.020 0.000 1.203 211 L HN 0.352 nan 8.230 nan 0.000 0.423 212 F N 5.083 125.040 119.950 0.012 0.000 2.436 212 F HA 0.669 5.196 4.527 -0.001 0.000 0.340 212 F C 0.112 175.887 175.800 -0.042 0.000 1.113 212 F CA -0.611 57.379 58.000 -0.017 0.000 1.022 212 F CB 1.953 40.923 39.000 -0.049 0.000 1.128 212 F HN 0.389 nan 8.300 nan 0.000 0.466 213 V N 2.026 122.016 119.914 0.127 0.000 2.789 213 V HA 0.700 4.819 4.120 -0.001 0.000 0.311 213 V C -1.178 174.949 176.094 0.056 0.000 1.073 213 V CA -0.955 61.382 62.300 0.061 0.000 0.921 213 V CB 1.885 33.736 31.823 0.046 0.000 1.009 213 V HN 0.634 nan 8.190 nan 0.000 0.426 214 I N 3.729 124.312 120.570 0.022 0.000 2.362 214 I HA 0.845 5.014 4.170 -0.001 0.000 0.289 214 I C 0.663 176.791 176.117 0.020 0.000 0.994 214 I CA 0.104 61.408 61.300 0.008 0.000 1.158 214 I CB 1.193 39.173 38.000 -0.033 0.000 1.315 214 I HN 1.013 nan 8.210 nan 0.000 0.451 215 G N 6.013 114.825 108.800 0.020 0.000 2.476 215 G HA2 0.265 4.225 3.960 -0.001 0.000 0.269 215 G HA3 0.265 4.225 3.960 -0.001 0.000 0.269 215 G C 0.502 175.402 174.900 0.001 0.000 1.195 215 G CA -0.578 44.543 45.100 0.034 0.000 0.843 215 G HN 0.744 nan 8.290 nan 0.000 0.545 216 R N 0.134 120.641 120.500 0.012 0.000 2.193 216 R HA -0.085 4.254 4.340 -0.001 0.000 0.229 216 R C 1.432 177.703 176.300 -0.047 0.000 1.110 216 R CA 1.383 57.456 56.100 -0.046 0.000 0.988 216 R CB 0.163 30.444 30.300 -0.031 0.000 0.871 216 R HN 0.713 nan 8.270 nan 0.000 0.458 217 D N -1.030 119.360 120.400 -0.017 0.000 2.340 217 D HA 0.021 4.661 4.640 -0.001 0.000 0.220 217 D C 1.084 177.326 176.300 -0.095 0.000 1.039 217 D CA 0.814 54.784 54.000 -0.050 0.000 0.866 217 D CB 0.300 41.062 40.800 -0.063 0.000 0.913 217 D HN 0.256 nan 8.370 nan 0.000 0.523 218 G N 0.361 109.101 108.800 -0.099 0.000 2.175 218 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.244 218 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.244 218 G C 0.183 175.022 174.900 -0.101 0.000 0.982 218 G CA 0.116 45.131 45.100 -0.141 0.000 0.641 218 G HN 0.557 nan 8.290 nan 0.000 0.527 219 K N 1.022 121.396 120.400 -0.043 0.000 2.258 219 K HA 0.611 4.930 4.320 -0.001 0.000 0.284 219 K C 0.098 176.714 176.600 0.027 0.000 1.051 219 K CA -0.393 55.898 56.287 0.007 0.000 0.923 219 K CB 1.238 33.762 32.500 0.041 0.000 1.046 219 K HN 0.190 nan 8.250 nan 0.000 0.474 220 V N 5.514 125.457 119.914 0.048 0.000 2.435 220 V HA 0.407 4.526 4.120 -0.001 0.000 0.290 220 V C -0.285 175.867 176.094 0.096 0.000 1.030 220 V CA -0.890 61.453 62.300 0.072 0.000 0.881 220 V CB 1.530 33.400 31.823 0.078 0.000 0.983 220 V HN 0.823 nan 8.190 nan 0.000 0.445 221 N N 4.269 123.021 118.700 0.088 0.000 2.284 221 N HA 0.555 5.295 4.740 -0.001 0.000 0.300 221 N C -1.089 174.415 175.510 -0.010 0.000 1.047 221 N CA -0.547 52.540 53.050 0.063 0.000 0.821 221 N CB 2.561 41.082 38.487 0.057 0.000 1.337 221 N HN 0.625 nan 8.380 nan 0.000 0.482 222 M N 3.599 123.145 119.600 -0.090 0.000 2.181 222 M HA 0.490 4.970 4.480 -0.001 0.000 0.323 222 M C -1.607 174.573 176.300 -0.201 0.000 1.004 222 M CA -0.530 54.552 55.300 -0.363 0.000 0.941 222 M CB 0.924 33.270 32.600 -0.424 0.000 1.579 222 M HN 0.441 nan 8.290 nan 0.000 0.427 223 I N 3.730 124.187 120.570 -0.189 0.000 2.404 223 I HA 0.271 4.440 4.170 -0.001 0.000 0.293 223 I C -0.600 175.532 176.117 0.025 0.000 0.992 223 I CA -0.638 60.636 61.300 -0.044 0.000 1.149 223 I CB 1.749 39.740 38.000 -0.015 0.000 1.315 223 I HN 0.573 nan 8.210 nan 0.000 0.446 224 D N 6.667 127.099 120.400 0.054 0.000 2.380 224 D HA 0.214 4.854 4.640 -0.001 0.000 0.230 224 D C 0.739 176.987 176.300 -0.088 0.000 1.154 224 D CA -0.063 53.934 54.000 -0.005 0.000 0.859 224 D CB 1.031 41.876 40.800 0.075 0.000 1.045 224 D HN 0.440 nan 8.370 nan 0.000 0.495 225 L N 2.781 123.916 121.223 -0.147 0.000 2.622 225 L HA -0.007 4.332 4.340 -0.001 0.000 0.233 225 L C 1.145 178.043 176.870 0.047 0.000 1.156 225 L CA 0.139 54.945 54.840 -0.056 0.000 0.866 225 L CB -0.030 42.038 42.059 0.016 0.000 0.980 225 L HN 0.485 nan 8.230 nan 0.000 0.448 226 W N -0.439 120.710 121.300 -0.251 0.000 3.003 226 W HA 0.166 4.826 4.660 -0.001 0.000 0.257 226 W C 1.081 177.464 176.519 -0.226 0.000 1.308 226 W CA -0.859 56.347 57.345 -0.232 0.000 1.529 226 W CB -0.361 28.978 29.460 -0.202 0.000 1.115 226 W HN 0.015 nan 8.180 nan 0.000 0.659 227 M N 0.716 120.312 119.600 -0.006 0.000 2.245 227 M HA -0.025 4.454 4.480 -0.001 0.000 0.330 227 M C 1.918 178.109 176.300 -0.181 0.000 1.098 227 M CA 0.422 55.682 55.300 -0.066 0.000 1.172 227 M CB 0.707 33.276 32.600 -0.052 0.000 1.467 227 M HN -0.201 nan 8.290 nan 0.000 0.454 228 K N 1.403 121.721 120.400 -0.138 0.000 2.063 228 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 228 K C -0.213 176.275 176.600 -0.186 0.000 1.048 228 K CA 1.469 57.661 56.287 -0.158 0.000 0.928 228 K CB 0.298 32.752 32.500 -0.078 0.000 0.713 228 K HN 0.606 nan 8.250 nan 0.000 0.442 229 E N 1.133 121.260 120.200 -0.122 0.000 2.437 229 E HA 0.222 4.572 4.350 -0.001 0.000 0.238 229 E C -2.571 173.982 176.600 -0.078 0.000 0.969 229 E CA -2.255 54.103 56.400 -0.070 0.000 0.759 229 E CB 1.813 31.517 29.700 0.007 0.000 1.283 229 E HN 0.084 nan 8.360 nan 0.000 0.416 230 P HA -0.051 nan 4.420 nan 0.000 0.262 230 P C -0.390 176.916 177.300 0.010 0.000 1.182 230 P CA 0.466 63.520 63.100 -0.077 0.000 0.761 230 P CB 0.886 32.524 31.700 -0.104 0.000 0.795 231 T N 1.398 115.956 114.554 0.007 0.000 2.731 231 T HA 0.359 4.708 4.350 -0.001 0.000 0.300 231 T C -0.831 173.877 174.700 0.014 0.000 1.283 231 T CA -0.500 61.608 62.100 0.014 0.000 1.005 231 T CB 0.665 69.530 68.868 -0.004 0.000 1.420 231 T HN 0.104 nan 8.240 nan 0.000 0.503 232 T N 2.156 116.715 114.554 0.008 0.000 2.834 232 T HA 0.273 4.622 4.350 -0.001 0.000 0.298 232 T C 1.588 176.343 174.700 0.092 0.000 0.966 232 T CA 0.161 62.284 62.100 0.038 0.000 1.141 232 T CB 0.620 69.520 68.868 0.053 0.000 0.905 232 T HN 0.618 nan 8.240 nan 0.000 0.535 233 V N 0.575 120.542 119.914 0.088 0.000 3.644 233 V HA 0.718 4.837 4.120 -0.001 0.000 0.267 233 V C 0.582 176.732 176.094 0.093 0.000 1.277 233 V CA 0.298 62.660 62.300 0.102 0.000 1.096 233 V CB -0.708 31.148 31.823 0.055 0.000 0.828 233 V HN 0.950 nan 8.190 nan 0.000 0.446 234 A N 0.818 123.694 122.820 0.093 0.000 2.594 234 A HA 0.750 5.070 4.320 -0.001 0.000 0.296 234 A C -0.937 176.708 177.584 0.103 0.000 1.061 234 A CA -0.220 51.839 52.037 0.036 0.000 0.689 234 A CB 1.420 20.452 19.000 0.054 0.000 1.280 234 A HN 0.655 nan 8.150 nan 0.000 0.406 235 E N 0.888 121.152 120.200 0.107 0.000 2.408 235 E HA 0.863 5.212 4.350 -0.001 0.000 0.275 235 E C -1.352 175.382 176.600 0.223 0.000 0.935 235 E CA -0.780 55.717 56.400 0.160 0.000 0.775 235 E CB 2.284 32.093 29.700 0.183 0.000 1.277 235 E HN 0.989 nan 8.360 nan 0.000 0.455 236 I N 0.246 120.929 120.570 0.189 0.000 2.882 236 I HA 0.334 4.504 4.170 -0.001 0.000 0.298 236 I C -1.986 174.209 176.117 0.131 0.000 1.462 236 I CA -0.754 60.666 61.300 0.202 0.000 1.000 236 I CB 2.220 40.326 38.000 0.177 0.000 1.340 236 I HN 0.658 nan 8.210 nan 0.000 0.462 237 K N 5.480 125.974 120.400 0.157 0.000 2.185 237 K HA 0.502 4.822 4.320 -0.001 0.000 0.269 237 K C 0.030 176.668 176.600 0.065 0.000 0.987 237 K CA -0.475 55.848 56.287 0.060 0.000 0.865 237 K CB 1.227 33.782 32.500 0.092 0.000 1.090 237 K HN 0.584 nan 8.250 nan 0.000 0.450 238 I N -0.144 120.353 120.570 -0.122 0.000 4.154 238 I HA 0.470 4.639 4.170 -0.001 0.000 0.334 238 I C 0.295 176.262 176.117 -0.250 0.000 1.371 238 I CA -0.247 61.009 61.300 -0.074 0.000 1.110 238 I CB 1.115 39.084 38.000 -0.053 0.000 1.085 238 I HN 0.643 nan 8.210 nan 0.000 0.398 239 G N -0.154 108.256 108.800 -0.650 0.000 2.325 239 G HA2 0.344 4.304 3.960 -0.001 0.000 0.295 239 G HA3 0.344 4.304 3.960 -0.001 0.000 0.295 239 G C -0.379 174.181 174.900 -0.566 0.000 1.274 239 G CA 0.143 44.888 45.100 -0.592 0.000 0.857 239 G HN -0.156 nan 8.290 nan 0.000 0.499 240 S N -0.320 115.260 115.700 -0.200 0.000 2.497 240 S HA 0.325 4.795 4.470 -0.001 0.000 0.221 240 S C 0.054 174.649 174.600 -0.008 0.000 1.037 240 S CA 0.409 58.574 58.200 -0.058 0.000 0.920 240 S CB 0.322 63.615 63.200 0.154 0.000 0.800 240 S HN 0.445 nan 8.310 nan 0.000 0.505 241 E N 0.659 120.875 120.200 0.027 0.000 2.274 241 E HA 0.697 5.047 4.350 -0.001 0.000 0.269 241 E C -1.136 175.412 176.600 -0.088 0.000 0.891 241 E CA -0.277 56.135 56.400 0.019 0.000 0.784 241 E CB 2.078 31.880 29.700 0.169 0.000 1.225 241 E HN 0.221 nan 8.360 nan 0.000 0.412 242 A N 2.522 125.212 122.820 -0.217 0.000 2.572 242 A HA 0.734 5.053 4.320 -0.001 0.000 0.295 242 A C -0.050 177.293 177.584 -0.402 0.000 1.072 242 A CA -0.580 51.274 52.037 -0.306 0.000 0.691 242 A CB 1.429 20.319 19.000 -0.184 0.000 1.291 242 A HN 0.426 nan 8.150 nan 0.000 0.404 243 R N -0.012 120.217 120.500 -0.452 0.000 2.555 243 R HA 0.203 4.542 4.340 -0.001 0.000 0.312 243 R C -0.010 176.199 176.300 -0.152 0.000 0.938 243 R CA 0.901 56.777 56.100 -0.374 0.000 1.112 243 R CB 0.408 30.347 30.300 -0.601 0.000 1.535 243 R HN 0.903 nan 8.270 nan 0.000 0.525 244 S N -0.056 115.550 115.700 -0.156 0.000 2.570 244 S HA 0.793 5.262 4.470 -0.001 0.000 0.286 244 S C -0.425 174.083 174.600 -0.153 0.000 1.099 244 S CA -0.735 57.392 58.200 -0.122 0.000 0.913 244 S CB 2.583 65.712 63.200 -0.117 0.000 1.085 244 S HN 0.159 nan 8.310 nan 0.000 0.480 245 I N 0.374 120.838 120.570 -0.176 0.000 2.908 245 I HA 0.778 4.948 4.170 -0.001 0.000 0.300 245 I C -2.076 173.876 176.117 -0.274 0.000 1.385 245 I CA -0.242 60.920 61.300 -0.229 0.000 1.004 245 I CB 2.179 40.082 38.000 -0.162 0.000 1.309 245 I HN 0.928 nan 8.210 nan 0.000 0.449 246 E N 2.578 122.547 120.200 -0.385 0.000 2.423 246 E HA 0.587 4.936 4.350 -0.001 0.000 0.280 246 E C -1.578 174.771 176.600 -0.419 0.000 1.030 246 E CA -0.361 55.832 56.400 -0.344 0.000 0.812 246 E CB 2.013 31.542 29.700 -0.285 0.000 1.313 246 E HN 0.660 nan 8.360 nan 0.000 0.456 247 T N -0.961 113.467 114.554 -0.209 0.000 2.932 247 T HA 0.682 5.031 4.350 -0.001 0.000 0.289 247 T C -0.280 174.520 174.700 0.166 0.000 1.039 247 T CA -0.570 61.445 62.100 -0.142 0.000 1.024 247 T CB 1.128 69.880 68.868 -0.192 0.000 1.090 247 T HN 0.534 nan 8.240 nan 0.000 0.496 248 S N 0.951 116.713 115.700 0.103 0.000 2.516 248 S HA 0.294 4.763 4.470 -0.001 0.000 0.282 248 S C 0.237 174.806 174.600 -0.052 0.000 1.286 248 S CA -0.779 57.350 58.200 -0.118 0.000 1.066 248 S CB 0.424 63.376 63.200 -0.413 0.000 0.884 248 S HN 0.820 nan 8.310 nan 0.000 0.491 249 K N 0.784 121.123 120.400 -0.102 0.000 2.469 249 K HA 0.220 4.540 4.320 -0.001 0.000 0.204 249 K C -0.190 176.279 176.600 -0.219 0.000 1.047 249 K CA -0.353 55.806 56.287 -0.213 0.000 1.072 249 K CB 0.402 32.633 32.500 -0.449 0.000 0.863 249 K HN 0.597 nan 8.250 nan 0.000 0.530 250 M N 2.437 122.015 119.600 -0.036 0.000 2.185 250 M HA 0.068 4.547 4.480 -0.001 0.000 0.357 250 M C -0.021 176.369 176.300 0.151 0.000 1.260 250 M CA -0.211 55.106 55.300 0.029 0.000 1.124 250 M CB 0.619 33.237 32.600 0.030 0.000 1.600 250 M HN 0.037 nan 8.290 nan 0.000 0.467 251 E N 3.406 123.657 120.200 0.085 0.000 2.529 251 E HA 0.239 4.588 4.350 -0.001 0.000 0.259 251 E C 0.826 177.493 176.600 0.111 0.000 0.966 251 E CA 1.275 57.719 56.400 0.073 0.000 0.937 251 E CB 0.012 29.731 29.700 0.031 0.000 0.923 251 E HN 1.002 nan 8.360 nan 0.000 0.468 252 G N 3.924 112.736 108.800 0.019 0.000 2.213 252 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.236 252 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.236 252 G C 0.063 174.764 174.900 -0.331 0.000 0.991 252 G CA 0.211 45.225 45.100 -0.144 0.000 0.629 252 G HN 0.657 nan 8.290 nan 0.000 0.517 253 W N 1.779 123.077 121.300 -0.003 0.000 2.771 253 W HA 0.627 5.287 4.660 -0.001 0.000 0.412 253 W C 0.369 176.849 176.519 -0.064 0.000 0.965 253 W CA -0.572 56.772 57.345 -0.002 0.000 2.045 253 W CB 0.515 30.052 29.460 0.129 0.000 1.176 253 W HN 0.139 nan 8.180 nan 0.000 0.634 254 E N 1.215 121.452 120.200 0.062 0.000 2.465 254 E HA -0.038 4.311 4.350 -0.001 0.000 0.260 254 E C 0.670 177.271 176.600 0.003 0.000 0.980 254 E CA 1.009 57.425 56.400 0.026 0.000 0.927 254 E CB 0.087 29.791 29.700 0.007 0.000 0.934 254 E HN 0.054 nan 8.360 nan 0.000 0.459 255 D N 1.553 121.966 120.400 0.021 0.000 3.046 255 D HA -0.216 4.424 4.640 -0.001 0.000 0.210 255 D C 0.996 177.254 176.300 -0.070 0.000 1.124 255 D CA 1.119 55.137 54.000 0.030 0.000 0.986 255 D CB -0.411 40.428 40.800 0.066 0.000 1.118 255 D HN 0.315 nan 8.370 nan 0.000 0.416 256 K N -0.772 119.553 120.400 -0.124 0.000 2.076 256 K HA 0.038 4.357 4.320 -0.001 0.000 0.204 256 K C 0.261 176.459 176.600 -0.669 0.000 1.051 256 K CA 1.363 57.439 56.287 -0.351 0.000 0.949 256 K CB 0.236 32.637 32.500 -0.166 0.000 0.726 256 K HN 0.248 nan 8.250 nan 0.000 0.443 257 Y N -1.946 118.284 120.300 -0.117 0.000 2.615 257 Y HA 0.646 5.196 4.550 -0.001 0.000 0.341 257 Y C -0.844 174.959 175.900 -0.162 0.000 1.089 257 Y CA -1.359 56.660 58.100 -0.135 0.000 1.049 257 Y CB 1.988 40.330 38.460 -0.196 0.000 1.296 257 Y HN -0.101 nan 8.280 nan 0.000 0.470 258 A N 1.604 124.400 122.820 -0.039 0.000 2.498 258 A HA 0.863 5.182 4.320 -0.001 0.000 0.298 258 A C -1.847 175.494 177.584 -0.404 0.000 1.075 258 A CA -0.745 51.047 52.037 -0.408 0.000 0.714 258 A CB 1.638 20.221 19.000 -0.696 0.000 1.299 258 A HN 0.756 nan 8.150 nan 0.000 0.407 259 I N 0.528 120.696 120.570 -0.669 0.000 2.686 259 I HA 0.767 4.937 4.170 -0.001 0.000 0.295 259 I C -0.450 175.399 176.117 -0.447 0.000 1.114 259 I CA -0.704 60.211 61.300 -0.641 0.000 1.038 259 I CB 1.988 39.261 38.000 -1.212 0.000 1.238 259 I HN 0.931 nan 8.210 nan 0.000 0.420 260 A N 4.607 127.268 122.820 -0.265 0.000 2.386 260 A HA 0.877 5.197 4.320 -0.001 0.000 0.311 260 A C -0.603 176.909 177.584 -0.121 0.000 1.068 260 A CA -0.431 51.493 52.037 -0.188 0.000 0.743 260 A CB 1.597 20.518 19.000 -0.131 0.000 1.258 260 A HN 0.855 nan 8.150 nan 0.000 0.429 261 G N -0.151 108.577 108.800 -0.119 0.000 2.416 261 G HA2 0.746 4.706 3.960 -0.001 0.000 0.329 261 G HA3 0.746 4.706 3.960 -0.001 0.000 0.329 261 G C -0.434 174.419 174.900 -0.077 0.000 1.173 261 G CA 0.117 45.181 45.100 -0.061 0.000 0.929 261 G HN 1.549 nan 8.290 nan 0.000 0.475 262 A N 1.006 123.810 122.820 -0.027 0.000 2.413 262 A HA 0.692 5.012 4.320 -0.001 0.000 0.307 262 A C -0.144 177.517 177.584 0.129 0.000 1.087 262 A CA -0.647 51.371 52.037 -0.032 0.000 0.750 262 A CB 1.227 20.187 19.000 -0.067 0.000 1.296 262 A HN 0.616 nan 8.150 nan 0.000 0.423 263 Y N -0.154 120.151 120.300 0.009 0.000 2.301 263 Y HA 0.133 4.682 4.550 -0.001 0.000 0.295 263 Y C 0.652 176.626 175.900 0.124 0.000 1.119 263 Y CA 0.248 58.387 58.100 0.064 0.000 1.162 263 Y CB 0.230 38.738 38.460 0.081 0.000 1.046 263 Y HN 0.673 nan 8.280 nan 0.000 0.538 264 W N 1.830 123.207 121.300 0.128 0.000 2.968 264 W HA 0.320 4.980 4.660 -0.001 0.000 0.337 264 W C -3.151 173.374 176.519 0.010 0.000 1.060 264 W CA -2.262 55.112 57.345 0.048 0.000 1.240 264 W CB 2.144 31.607 29.460 0.004 0.000 1.370 264 W HN -0.139 nan 8.180 nan 0.000 0.459 265 P HA 0.178 nan 4.420 nan 0.000 0.272 265 P C -2.570 174.382 177.300 -0.580 0.000 1.240 265 P CA -0.983 61.364 63.100 -1.255 0.000 0.791 265 P CB 0.321 31.566 31.700 -0.758 0.000 0.978 266 P HA 0.113 nan 4.420 nan 0.000 0.273 266 P C -0.826 176.374 177.300 -0.167 0.000 1.319 266 P CA 0.410 63.389 63.100 -0.201 0.000 0.885 266 P CB -0.226 31.387 31.700 -0.144 0.000 1.015 267 Q N 2.810 122.545 119.800 -0.109 0.000 2.702 267 Q HA 0.476 4.815 4.340 -0.001 0.000 0.289 267 Q C -1.647 174.334 176.000 -0.031 0.000 0.923 267 Q CA -1.088 54.640 55.803 -0.125 0.000 0.787 267 Q CB 1.022 29.649 28.738 -0.185 0.000 1.476 267 Q HN 0.317 nan 8.270 nan 0.000 0.402 268 Y N -1.605 118.636 120.300 -0.099 0.000 2.536 268 Y HA 0.877 5.427 4.550 -0.001 0.000 0.347 268 Y C -1.370 174.456 175.900 -0.122 0.000 1.000 268 Y CA -1.240 56.787 58.100 -0.121 0.000 1.051 268 Y CB 1.913 40.294 38.460 -0.131 0.000 1.259 268 Y HN 0.448 nan 8.280 nan 0.000 0.468 269 V N 4.174 124.117 119.914 0.048 0.000 2.577 269 V HA 0.397 4.516 4.120 -0.001 0.000 0.303 269 V C -0.405 175.663 176.094 -0.043 0.000 1.042 269 V CA -0.928 61.347 62.300 -0.042 0.000 0.872 269 V CB 1.671 33.452 31.823 -0.070 0.000 0.998 269 V HN 0.788 nan 8.190 nan 0.000 0.423 270 I N 5.452 125.998 120.570 -0.040 0.000 2.331 270 I HA 0.494 4.663 4.170 -0.001 0.000 0.292 270 I C -0.089 175.991 176.117 -0.062 0.000 0.998 270 I CA -0.008 61.249 61.300 -0.071 0.000 1.267 270 I CB 1.375 39.331 38.000 -0.073 0.000 1.386 270 I HN 0.507 nan 8.210 nan 0.000 0.476 271 M N 4.618 124.199 119.600 -0.032 0.000 2.664 271 M HA 0.327 4.806 4.480 -0.001 0.000 0.314 271 M C -0.289 176.080 176.300 0.116 0.000 1.200 271 M CA -0.809 54.479 55.300 -0.019 0.000 0.916 271 M CB 1.663 34.218 32.600 -0.075 0.000 1.717 271 M HN 0.431 nan 8.290 nan 0.000 0.470 272 D N 1.012 121.439 120.400 0.044 0.000 2.417 272 D HA 0.025 4.665 4.640 -0.001 0.000 0.250 272 D C 0.876 177.167 176.300 -0.016 0.000 1.166 272 D CA 0.358 54.367 54.000 0.015 0.000 0.881 272 D CB 1.421 42.205 40.800 -0.028 0.000 1.164 272 D HN 0.842 nan 8.370 nan 0.000 0.467 273 G N 3.408 112.152 108.800 -0.093 0.000 2.625 273 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.214 273 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.214 273 G C 1.166 176.025 174.900 -0.068 0.000 1.132 273 G CA 0.354 45.433 45.100 -0.035 0.000 0.782 273 G HN 0.623 nan 8.290 nan 0.000 0.538 274 E N -1.184 118.938 120.200 -0.129 0.000 2.434 274 E HA 0.020 4.370 4.350 -0.001 0.000 0.207 274 E C 2.199 178.708 176.600 -0.152 0.000 0.929 274 E CA 0.929 57.188 56.400 -0.234 0.000 1.001 274 E CB 0.620 30.236 29.700 -0.140 0.000 1.016 274 E HN 0.483 nan 8.360 nan 0.000 0.502 275 T N -2.440 112.111 114.554 -0.006 0.000 2.986 275 T HA 0.236 4.585 4.350 -0.001 0.000 0.264 275 T C 1.053 175.927 174.700 0.290 0.000 0.964 275 T CA -0.292 61.898 62.100 0.150 0.000 0.895 275 T CB 0.456 69.495 68.868 0.284 0.000 1.163 275 T HN 0.106 nan 8.240 nan 0.000 0.517 276 L N 0.245 121.538 121.223 0.116 0.000 4.800 276 L HA -0.148 4.191 4.340 -0.001 0.000 0.412 276 L C 0.328 176.995 176.870 -0.340 0.000 1.063 276 L CA 0.468 55.326 54.840 0.030 0.000 1.114 276 L CB -1.773 40.378 42.059 0.154 0.000 2.089 276 L HN 0.563 nan 8.230 nan 0.000 0.686 277 E N 3.675 123.592 120.200 -0.472 0.000 2.480 277 E HA 0.039 4.389 4.350 -0.001 0.000 0.258 277 E C -1.883 174.341 176.600 -0.627 0.000 0.984 277 E CA -1.242 54.485 56.400 -1.122 0.000 0.930 277 E CB 0.684 29.971 29.700 -0.688 0.000 0.936 277 E HN 0.085 nan 8.360 nan 0.000 0.466 278 P HA 0.016 nan 4.420 nan 0.000 0.276 278 P C -0.494 176.673 177.300 -0.222 0.000 1.253 278 P CA -0.074 62.835 63.100 -0.318 0.000 0.766 278 P CB 1.219 32.762 31.700 -0.263 0.000 0.845 279 K N 1.990 122.310 120.400 -0.133 0.000 2.262 279 K HA 0.148 4.467 4.320 -0.001 0.000 0.200 279 K C 0.495 177.046 176.600 -0.081 0.000 1.058 279 K CA 0.857 57.097 56.287 -0.080 0.000 0.974 279 K CB 0.267 32.764 32.500 -0.004 0.000 0.910 279 K HN 0.292 nan 8.250 nan 0.000 0.484 280 K N 0.791 121.134 120.400 -0.094 0.000 2.553 280 K HA 0.429 4.748 4.320 -0.001 0.000 0.250 280 K C -1.512 175.004 176.600 -0.139 0.000 0.953 280 K CA -0.134 56.091 56.287 -0.104 0.000 0.800 280 K CB 1.151 33.597 32.500 -0.091 0.000 1.243 280 K HN -0.108 nan 8.250 nan 0.000 0.435 281 I N 3.786 124.256 120.570 -0.167 0.000 2.378 281 I HA 0.392 4.561 4.170 -0.001 0.000 0.291 281 I C -0.395 175.528 176.117 -0.323 0.000 0.992 281 I CA -0.873 60.292 61.300 -0.225 0.000 1.154 281 I CB 1.757 39.665 38.000 -0.153 0.000 1.315 281 I HN 0.286 nan 8.210 nan 0.000 0.448 282 Q N 4.270 123.724 119.800 -0.576 0.000 2.325 282 Q HA 0.330 4.669 4.340 -0.001 0.000 0.270 282 Q C -0.537 175.161 176.000 -0.504 0.000 1.020 282 Q CA -0.453 54.968 55.803 -0.637 0.000 0.785 282 Q CB 2.429 30.507 28.738 -1.101 0.000 1.259 282 Q HN 0.696 nan 8.270 nan 0.000 0.452 283 S N 0.981 116.519 115.700 -0.270 0.000 2.564 283 S HA 0.190 4.660 4.470 -0.001 0.000 0.278 283 S C 0.927 175.463 174.600 -0.108 0.000 1.333 283 S CA 0.165 58.263 58.200 -0.170 0.000 1.048 283 S CB 0.476 63.614 63.200 -0.103 0.000 0.900 283 S HN 0.649 nan 8.310 nan 0.000 0.505 284 T N 1.902 116.419 114.554 -0.063 0.000 3.069 284 T HA 0.303 4.653 4.350 -0.001 0.000 0.252 284 T C 0.562 175.256 174.700 -0.010 0.000 1.053 284 T CA -0.336 61.762 62.100 -0.003 0.000 0.964 284 T CB -0.139 68.747 68.868 0.030 0.000 1.005 284 T HN 0.587 nan 8.240 nan 0.000 0.532 285 R N 1.205 121.699 120.500 -0.009 0.000 2.570 285 R HA 0.515 4.855 4.340 -0.001 0.000 0.277 285 R C 0.777 177.116 176.300 0.065 0.000 1.039 285 R CA 0.761 56.869 56.100 0.012 0.000 1.065 285 R CB 0.355 30.721 30.300 0.110 0.000 0.964 285 R HN 0.565 nan 8.270 nan 0.000 0.428 286 G N 1.654 110.438 108.800 -0.027 0.000 2.364 286 G HA2 0.191 4.150 3.960 -0.001 0.000 0.286 286 G HA3 0.191 4.150 3.960 -0.001 0.000 0.286 286 G C -1.483 173.431 174.900 0.025 0.000 1.241 286 G CA -0.892 44.262 45.100 0.090 0.000 0.887 286 G HN 0.243 nan 8.290 nan 0.000 0.484 287 M N 2.077 121.725 119.600 0.080 0.000 2.318 287 M HA 0.386 4.865 4.480 -0.001 0.000 0.347 287 M C 0.850 177.164 176.300 0.022 0.000 1.175 287 M CA -0.653 54.686 55.300 0.065 0.000 1.075 287 M CB 0.560 33.209 32.600 0.082 0.000 1.614 287 M HN 0.790 nan 8.290 nan 0.000 0.456 288 T N -0.006 114.549 114.554 0.002 0.000 2.926 288 T HA 0.085 4.435 4.350 -0.001 0.000 0.307 288 T C 1.045 175.730 174.700 -0.024 0.000 1.059 288 T CA -0.273 61.811 62.100 -0.026 0.000 1.122 288 T CB 0.275 69.104 68.868 -0.065 0.000 0.972 288 T HN 0.685 nan 8.240 nan 0.000 0.545 289 Y N 2.097 122.361 120.300 -0.061 0.000 2.200 289 Y HA -0.086 4.463 4.550 -0.001 0.000 0.290 289 Y C 1.773 177.655 175.900 -0.029 0.000 1.137 289 Y CA 1.665 59.739 58.100 -0.044 0.000 1.163 289 Y CB -0.651 37.776 38.460 -0.055 0.000 0.988 289 Y HN 0.702 nan 8.280 nan 0.000 0.518 290 D N -0.009 119.638 120.400 -1.255 0.000 2.214 290 D HA -0.121 4.518 4.640 -0.001 0.000 0.217 290 D C 1.455 177.529 176.300 -0.377 0.000 0.973 290 D CA 1.481 54.927 54.000 -0.924 0.000 0.880 290 D CB -0.874 39.275 40.800 -1.085 0.000 1.031 290 D HN 0.605 nan 8.370 nan 0.000 0.468 291 E N 0.063 120.095 120.200 -0.280 0.000 2.478 291 E HA 0.020 4.369 4.350 -0.001 0.000 0.194 291 E C -0.158 176.391 176.600 -0.085 0.000 1.045 291 E CA -0.088 56.231 56.400 -0.136 0.000 0.868 291 E CB -0.041 29.606 29.700 -0.087 0.000 0.885 291 E HN 0.266 nan 8.360 nan 0.000 0.505 292 Q N 1.245 120.988 119.800 -0.094 0.000 2.439 292 Q HA -0.227 4.112 4.340 -0.001 0.000 0.361 292 Q C -0.456 175.549 176.000 0.008 0.000 1.408 292 Q CA 0.737 56.521 55.803 -0.032 0.000 1.052 292 Q CB -1.363 27.361 28.738 -0.022 0.000 1.233 292 Q HN 0.360 nan 8.270 nan 0.000 0.347 293 E N 0.783 120.996 120.200 0.022 0.000 2.266 293 E HA 0.334 4.683 4.350 -0.001 0.000 0.268 293 E C -1.200 175.463 176.600 0.104 0.000 0.879 293 E CA -0.912 55.525 56.400 0.061 0.000 0.762 293 E CB 1.164 30.888 29.700 0.039 0.000 1.199 293 E HN 0.262 nan 8.360 nan 0.000 0.422 294 Y N 3.933 124.249 120.300 0.027 0.000 2.511 294 Y HA 0.072 4.621 4.550 -0.001 0.000 0.332 294 Y C -0.821 175.118 175.900 0.065 0.000 1.177 294 Y CA 0.385 58.512 58.100 0.044 0.000 1.422 294 Y CB 0.438 38.912 38.460 0.023 0.000 1.271 294 Y HN 0.464 nan 8.280 nan 0.000 0.550 295 H N 8.682 127.299 119.070 -0.754 0.000 2.646 295 H HA 0.279 4.834 4.556 -0.001 0.000 0.328 295 H C -2.249 172.579 175.328 -0.833 0.000 0.998 295 H CA -2.430 53.294 56.048 -0.539 0.000 1.225 295 H CB 2.390 31.989 29.762 -0.271 0.000 1.457 295 H HN 0.510 nan 8.280 nan 0.000 0.505 296 P HA 0.038 nan 4.420 nan 0.000 0.249 296 P C 0.127 177.497 177.300 0.117 0.000 1.229 296 P CA 0.555 63.570 63.100 -0.142 0.000 0.788 296 P CB 0.671 32.438 31.700 0.110 0.000 1.072 297 E N 0.591 120.974 120.200 0.305 0.000 3.909 297 E HA 0.277 4.626 4.350 -0.001 0.000 0.236 297 E C -2.673 174.033 176.600 0.177 0.000 1.222 297 E CA -1.930 54.657 56.400 0.312 0.000 1.205 297 E CB 0.900 30.826 29.700 0.377 0.000 1.249 297 E HN 0.087 nan 8.360 nan 0.000 0.411 298 P HA 0.186 nan 4.420 nan 0.000 0.280 298 P C -0.854 176.422 177.300 -0.040 0.000 1.386 298 P CA -0.251 62.771 63.100 -0.130 0.000 0.899 298 P CB 0.324 31.944 31.700 -0.134 0.000 1.098 299 R N 1.829 122.308 120.500 -0.035 0.000 2.590 299 R HA 0.268 4.608 4.340 -0.001 0.000 0.274 299 R C -0.109 176.259 176.300 0.115 0.000 1.061 299 R CA -0.611 55.522 56.100 0.054 0.000 1.081 299 R CB 0.412 30.647 30.300 -0.109 0.000 0.984 299 R HN 0.214 nan 8.270 nan 0.000 0.448 300 V N 3.172 123.202 119.914 0.193 0.000 2.461 300 V HA 0.246 4.365 4.120 -0.001 0.000 0.275 300 V C 0.720 176.933 176.094 0.198 0.000 1.047 300 V CA 0.130 62.511 62.300 0.136 0.000 0.955 300 V CB 0.899 32.773 31.823 0.086 0.000 0.988 300 V HN 1.007 nan 8.190 nan 0.000 0.471 301 A N 4.934 127.836 122.820 0.136 0.000 3.711 301 A HA 0.891 5.210 4.320 -0.001 0.000 0.185 301 A C 0.938 178.517 177.584 -0.010 0.000 1.697 301 A CA 0.223 52.335 52.037 0.124 0.000 1.787 301 A CB -0.460 18.621 19.000 0.135 0.000 1.545 301 A HN 1.076 nan 8.150 nan 0.000 0.553 302 A N -0.602 122.183 122.820 -0.058 0.000 2.483 302 A HA 0.518 4.837 4.320 -0.001 0.000 0.238 302 A C -0.336 177.200 177.584 -0.081 0.000 1.070 302 A CA 0.374 52.379 52.037 -0.054 0.000 0.770 302 A CB -0.480 18.526 19.000 0.010 0.000 1.008 302 A HN 0.520 nan 8.150 nan 0.000 0.497 303 I N 1.957 122.447 120.570 -0.134 0.000 2.478 303 I HA 0.325 4.494 4.170 -0.001 0.000 0.287 303 I C -1.014 174.981 176.117 -0.203 0.000 1.042 303 I CA -0.380 60.790 61.300 -0.215 0.000 1.067 303 I CB 1.689 39.521 38.000 -0.280 0.000 1.233 303 I HN 0.450 nan 8.210 nan 0.000 0.431 304 L N 4.912 125.982 121.223 -0.255 0.000 2.271 304 L HA 0.876 5.215 4.340 -0.001 0.000 0.265 304 L C -0.086 176.744 176.870 -0.066 0.000 1.013 304 L CA -0.508 54.224 54.840 -0.179 0.000 0.820 304 L CB 1.768 43.652 42.059 -0.290 0.000 1.352 304 L HN 0.645 nan 8.230 nan 0.000 0.443 305 A N 0.031 122.853 122.820 0.003 0.000 2.330 305 A HA 0.662 4.981 4.320 -0.001 0.000 0.313 305 A C -0.494 177.062 177.584 -0.046 0.000 1.124 305 A CA -0.455 51.611 52.037 0.048 0.000 0.774 305 A CB 1.369 20.415 19.000 0.075 0.000 1.198 305 A HN 0.511 nan 8.150 nan 0.000 0.465 306 S N 0.518 116.163 115.700 -0.090 0.000 2.562 306 S HA 0.163 4.632 4.470 -0.001 0.000 0.281 306 S C 0.611 175.176 174.600 -0.057 0.000 1.333 306 S CA -0.123 58.053 58.200 -0.039 0.000 1.052 306 S CB 0.038 63.176 63.200 -0.103 0.000 0.884 306 S HN 0.720 nan 8.310 nan 0.000 0.506 307 H N 3.102 122.192 119.070 0.035 0.000 2.622 307 H HA 0.110 4.666 4.556 -0.001 0.000 0.269 307 H C 0.307 175.634 175.328 -0.001 0.000 0.977 307 H CA 0.437 56.503 56.048 0.029 0.000 1.179 307 H CB 0.351 30.152 29.762 0.064 0.000 1.458 307 H HN 0.707 nan 8.280 nan 0.000 0.531 308 Y N 0.621 120.935 120.300 0.022 0.000 2.503 308 Y HA 0.199 4.749 4.550 -0.001 0.000 0.277 308 Y C 0.713 176.565 175.900 -0.081 0.000 1.102 308 Y CA 0.353 58.437 58.100 -0.027 0.000 1.261 308 Y CB 0.790 39.215 38.460 -0.059 0.000 1.096 308 Y HN -0.110 nan 8.280 nan 0.000 0.546 309 R N 0.013 120.508 120.500 -0.008 0.000 2.774 309 R HA 0.302 4.642 4.340 -0.001 0.000 0.272 309 R C -2.826 173.263 176.300 -0.352 0.000 1.000 309 R CA -2.091 53.915 56.100 -0.156 0.000 0.906 309 R CB 1.237 31.436 30.300 -0.168 0.000 1.227 309 R HN -0.288 nan 8.270 nan 0.000 0.468 310 P HA 0.087 nan 4.420 nan 0.000 0.235 310 P C -1.105 175.155 177.300 -1.733 0.000 1.765 310 P CA 0.367 62.742 63.100 -1.208 0.000 1.034 310 P CB 0.128 30.972 31.700 -1.427 0.000 1.984 311 E N 0.694 120.257 120.200 -1.062 0.000 2.393 311 E HA 0.519 4.869 4.350 -0.001 0.000 0.273 311 E C -0.934 175.394 176.600 -0.453 0.000 0.918 311 E CA -0.797 55.144 56.400 -0.765 0.000 0.773 311 E CB 1.372 30.810 29.700 -0.436 0.000 1.275 311 E HN 0.042 nan 8.360 nan 0.000 0.451 312 F N 1.070 120.933 119.950 -0.145 0.000 2.425 312 F HA 0.475 5.001 4.527 -0.001 0.000 0.331 312 F C 0.133 175.770 175.800 -0.272 0.000 1.085 312 F CA -0.785 57.114 58.000 -0.168 0.000 1.028 312 F CB 0.924 39.813 39.000 -0.185 0.000 1.177 312 F HN 0.229 nan 8.300 nan 0.000 0.487 313 I N 3.413 123.919 120.570 -0.106 0.000 2.354 313 I HA 0.365 4.534 4.170 -0.001 0.000 0.286 313 I C -1.077 174.849 176.117 -0.318 0.000 1.007 313 I CA -0.644 60.480 61.300 -0.292 0.000 1.167 313 I CB 1.215 38.897 38.000 -0.530 0.000 1.320 313 I HN 0.111 nan 8.210 nan 0.000 0.458 314 V N 5.774 125.521 119.914 -0.277 0.000 2.384 314 V HA 0.332 4.452 4.120 -0.001 0.000 0.287 314 V C -0.052 175.962 176.094 -0.134 0.000 1.020 314 V CA -0.799 61.342 62.300 -0.264 0.000 0.850 314 V CB 1.499 33.060 31.823 -0.436 0.000 0.987 314 V HN 0.583 nan 8.190 nan 0.000 0.436 315 N N 3.235 121.898 118.700 -0.061 0.000 2.422 315 N HA 0.376 5.116 4.740 -0.001 0.000 0.264 315 N C -0.609 174.906 175.510 0.009 0.000 1.063 315 N CA -0.093 52.971 53.050 0.023 0.000 0.959 315 N CB 1.794 40.335 38.487 0.090 0.000 1.087 315 N HN 0.442 nan 8.380 nan 0.000 0.483 316 V N 3.879 123.791 119.914 -0.004 0.000 2.293 316 V HA 0.167 4.286 4.120 -0.001 0.000 0.275 316 V C 1.545 177.611 176.094 -0.045 0.000 1.021 316 V CA -0.701 61.592 62.300 -0.012 0.000 0.815 316 V CB 1.253 33.066 31.823 -0.016 0.000 1.025 316 V HN 0.668 nan 8.190 nan 0.000 0.448 317 K N 3.486 123.869 120.400 -0.028 0.000 1.971 317 K HA -0.225 4.095 4.320 -0.001 0.000 0.221 317 K C 1.673 178.127 176.600 -0.243 0.000 1.050 317 K CA 2.388 58.642 56.287 -0.055 0.000 0.967 317 K CB 0.126 32.645 32.500 0.032 0.000 0.733 317 K HN 0.684 nan 8.250 nan 0.000 0.445 318 E N -0.370 119.630 120.200 -0.335 0.000 2.204 318 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 318 E C 1.776 178.056 176.600 -0.533 0.000 0.990 318 E CA 1.851 57.894 56.400 -0.595 0.000 0.821 318 E CB -0.095 29.077 29.700 -0.880 0.000 0.750 318 E HN 0.644 nan 8.360 nan 0.000 0.477 319 T N -3.816 110.539 114.554 -0.333 0.000 3.057 319 T HA 0.230 4.579 4.350 -0.001 0.000 0.254 319 T C 1.516 176.187 174.700 -0.048 0.000 1.094 319 T CA 0.198 62.197 62.100 -0.169 0.000 1.088 319 T CB 0.217 69.023 68.868 -0.103 0.000 0.934 319 T HN 0.218 nan 8.240 nan 0.000 0.497 320 G N 2.195 110.928 108.800 -0.113 0.000 2.272 320 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.280 320 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.280 320 G C -0.335 174.496 174.900 -0.114 0.000 1.067 320 G CA -0.224 44.816 45.100 -0.098 0.000 0.902 320 G HN 0.555 nan 8.290 nan 0.000 0.500 321 K N -0.230 120.126 120.400 -0.073 0.000 2.324 321 K HA 0.656 4.975 4.320 -0.001 0.000 0.253 321 K C 0.067 176.637 176.600 -0.049 0.000 0.932 321 K CA -0.861 55.392 56.287 -0.056 0.000 0.799 321 K CB 2.239 34.729 32.500 -0.018 0.000 1.154 321 K HN 0.241 nan 8.250 nan 0.000 0.425 322 I N 3.990 124.531 120.570 -0.049 0.000 2.362 322 I HA 0.315 4.485 4.170 -0.001 0.000 0.289 322 I C -0.279 175.808 176.117 -0.049 0.000 0.994 322 I CA -0.793 60.493 61.300 -0.023 0.000 1.158 322 I CB 1.026 39.042 38.000 0.027 0.000 1.315 322 I HN 0.226 nan 8.210 nan 0.000 0.451 323 L N 7.070 128.247 121.223 -0.078 0.000 2.309 323 L HA 0.537 4.877 4.340 -0.001 0.000 0.282 323 L C -0.610 176.180 176.870 -0.134 0.000 1.036 323 L CA -0.691 54.094 54.840 -0.093 0.000 0.806 323 L CB 1.399 43.404 42.059 -0.091 0.000 1.220 323 L HN 0.422 nan 8.230 nan 0.000 0.429 324 L N 4.446 125.599 121.223 -0.117 0.000 2.295 324 L HA 0.433 4.773 4.340 -0.001 0.000 0.281 324 L C -0.610 176.177 176.870 -0.138 0.000 1.018 324 L CA -0.634 54.121 54.840 -0.142 0.000 0.841 324 L CB 1.688 43.666 42.059 -0.136 0.000 1.218 324 L HN 0.320 nan 8.230 nan 0.000 0.424 325 V N 1.937 121.764 119.914 -0.145 0.000 2.350 325 V HA 0.177 4.297 4.120 -0.001 0.000 0.276 325 V C 0.063 176.027 176.094 -0.217 0.000 1.028 325 V CA -0.612 61.620 62.300 -0.112 0.000 0.860 325 V CB 1.662 33.463 31.823 -0.036 0.000 0.990 325 V HN 0.586 nan 8.190 nan 0.000 0.453 326 D N 4.373 124.619 120.400 -0.256 0.000 2.336 326 D HA 0.092 4.731 4.640 -0.001 0.000 0.249 326 D C 0.326 176.384 176.300 -0.404 0.000 1.213 326 D CA -0.308 53.434 54.000 -0.431 0.000 0.870 326 D CB 1.130 41.738 40.800 -0.320 0.000 1.076 326 D HN 0.653 nan 8.370 nan 0.000 0.483 327 Y N 1.156 121.160 120.300 -0.493 0.000 2.470 327 Y HA 0.137 4.686 4.550 -0.001 0.000 0.284 327 Y C 1.863 177.446 175.900 -0.528 0.000 1.188 327 Y CA 0.002 57.769 58.100 -0.554 0.000 1.269 327 Y CB -0.755 37.259 38.460 -0.743 0.000 1.094 327 Y HN 0.222 nan 8.280 nan 0.000 0.518 328 T N -3.546 110.745 114.554 -0.439 0.000 3.055 328 T HA -0.023 4.326 4.350 -0.001 0.000 0.265 328 T C 0.137 174.855 174.700 0.031 0.000 1.111 328 T CA 0.863 62.834 62.100 -0.215 0.000 1.118 328 T CB -0.015 68.757 68.868 -0.160 0.000 0.909 328 T HN 0.311 nan 8.240 nan 0.000 0.501 329 D N -0.061 120.315 120.400 -0.040 0.000 2.470 329 D HA 0.264 4.903 4.640 -0.001 0.000 0.233 329 D C 0.414 176.695 176.300 -0.032 0.000 1.372 329 D CA -0.476 53.525 54.000 0.002 0.000 0.994 329 D CB 1.094 41.892 40.800 -0.004 0.000 1.377 329 D HN 0.157 nan 8.370 nan 0.000 0.586 330 L N 2.642 123.854 121.223 -0.018 0.000 2.558 330 L HA 0.194 4.534 4.340 -0.001 0.000 0.225 330 L C 1.464 178.316 176.870 -0.029 0.000 1.128 330 L CA 0.352 55.166 54.840 -0.043 0.000 0.868 330 L CB -0.042 41.982 42.059 -0.057 0.000 1.006 330 L HN 0.240 nan 8.230 nan 0.000 0.454 331 N N -0.375 118.317 118.700 -0.013 0.000 2.368 331 N HA 0.016 4.756 4.740 -0.001 0.000 0.178 331 N C 0.381 175.880 175.510 -0.018 0.000 1.021 331 N CA 0.331 53.373 53.050 -0.013 0.000 0.875 331 N CB 0.363 38.850 38.487 -0.000 0.000 1.020 331 N HN 0.189 nan 8.380 nan 0.000 0.433 332 N N 1.706 120.396 118.700 -0.017 0.000 3.194 332 N HA 0.119 4.859 4.740 -0.001 0.000 0.271 332 N C -1.239 174.251 175.510 -0.032 0.000 1.308 332 N CA -0.241 52.797 53.050 -0.021 0.000 1.042 332 N CB 1.011 39.489 38.487 -0.015 0.000 1.310 332 N HN 0.125 nan 8.380 nan 0.000 0.502 333 L N 1.647 122.849 121.223 -0.035 0.000 2.500 333 L HA 0.078 4.417 4.340 -0.001 0.000 0.272 333 L C 0.170 177.013 176.870 -0.045 0.000 1.149 333 L CA 0.360 55.174 54.840 -0.043 0.000 0.897 333 L CB 0.044 42.082 42.059 -0.035 0.000 1.178 333 L HN 0.080 nan 8.230 nan 0.000 0.473 334 K N 3.743 124.104 120.400 -0.065 0.000 2.211 334 K HA 0.552 4.871 4.320 -0.001 0.000 0.275 334 K C -0.267 176.289 176.600 -0.074 0.000 1.024 334 K CA -0.422 55.823 56.287 -0.069 0.000 0.887 334 K CB 1.129 33.576 32.500 -0.088 0.000 1.084 334 K HN 0.743 nan 8.250 nan 0.000 0.463 335 T N -1.340 113.183 114.554 -0.053 0.000 2.896 335 T HA 0.424 4.774 4.350 -0.001 0.000 0.297 335 T C -0.462 174.209 174.700 -0.050 0.000 1.108 335 T CA -0.826 61.245 62.100 -0.049 0.000 1.004 335 T CB 1.815 70.680 68.868 -0.005 0.000 1.159 335 T HN 0.261 nan 8.240 nan 0.000 0.499 336 T N 1.869 116.388 114.554 -0.058 0.000 2.815 336 T HA 0.424 4.773 4.350 -0.001 0.000 0.289 336 T C -0.693 173.981 174.700 -0.044 0.000 1.000 336 T CA -0.575 61.493 62.100 -0.053 0.000 0.958 336 T CB 1.186 70.013 68.868 -0.068 0.000 0.944 336 T HN 0.797 nan 8.240 nan 0.000 0.442 337 E N 4.594 124.777 120.200 -0.028 0.000 2.014 337 E HA 0.307 4.657 4.350 -0.001 0.000 0.275 337 E C -0.614 175.971 176.600 -0.025 0.000 0.997 337 E CA -0.443 55.945 56.400 -0.019 0.000 0.804 337 E CB 0.332 30.032 29.700 -0.000 0.000 1.090 337 E HN 0.582 nan 8.360 nan 0.000 0.401 338 I N 3.551 124.096 120.570 -0.041 0.000 2.325 338 I HA 0.090 4.260 4.170 -0.001 0.000 0.291 338 I C 0.217 176.290 176.117 -0.072 0.000 1.019 338 I CA -0.440 60.827 61.300 -0.055 0.000 1.302 338 I CB 1.533 39.492 38.000 -0.069 0.000 1.401 338 I HN 0.383 nan 8.210 nan 0.000 0.485 339 S N 5.227 120.891 115.700 -0.060 0.000 2.488 339 S HA 0.410 4.880 4.470 -0.001 0.000 0.278 339 S C 0.571 174.999 174.600 -0.288 0.000 1.259 339 S CA -0.256 57.893 58.200 -0.086 0.000 1.061 339 S CB 1.181 64.428 63.200 0.078 0.000 0.910 339 S HN 0.801 nan 8.310 nan 0.000 0.491 340 A N 3.499 125.994 122.820 -0.541 0.000 2.385 340 A HA 0.796 5.115 4.320 -0.001 0.000 0.209 340 A C -0.161 176.847 177.584 -0.960 0.000 2.123 340 A CA -0.171 51.532 52.037 -0.557 0.000 1.674 340 A CB 0.125 18.930 19.000 -0.325 0.000 1.212 340 A HN 0.593 nan 8.150 nan 0.000 0.422 341 E N -0.123 119.671 120.200 -0.677 0.000 2.343 341 E HA 0.501 4.850 4.350 -0.001 0.000 0.278 341 E C -1.119 175.373 176.600 -0.179 0.000 0.910 341 E CA -0.505 55.622 56.400 -0.455 0.000 0.757 341 E CB 1.235 30.833 29.700 -0.170 0.000 1.218 341 E HN 0.423 nan 8.360 nan 0.000 0.435 342 R N 2.311 122.834 120.500 0.038 0.000 2.694 342 R HA 0.283 4.623 4.340 -0.001 0.000 0.268 342 R C -0.338 175.860 176.300 -0.170 0.000 1.061 342 R CA 0.260 56.232 56.100 -0.213 0.000 1.133 342 R CB 0.052 30.110 30.300 -0.404 0.000 1.020 342 R HN 0.669 nan 8.270 nan 0.000 0.475 343 F N -1.108 118.860 119.950 0.030 0.000 3.023 343 F HA -0.207 4.320 4.527 -0.001 0.000 0.297 343 F C -0.069 175.771 175.800 0.067 0.000 0.858 343 F CA -0.153 57.867 58.000 0.033 0.000 1.222 343 F CB -2.092 36.929 39.000 0.035 0.000 1.263 343 F HN 0.414 nan 8.300 nan 0.000 0.565 344 L N 0.287 121.578 121.223 0.112 0.000 2.485 344 L HA 0.211 4.551 4.340 -0.001 0.000 0.275 344 L C 1.347 178.353 176.870 0.227 0.000 1.207 344 L CA 0.557 55.464 54.840 0.113 0.000 0.855 344 L CB 0.651 42.732 42.059 0.036 0.000 1.114 344 L HN 0.380 nan 8.230 nan 0.000 0.485 345 H N 0.681 119.819 119.070 0.113 0.000 4.819 345 H HA 0.198 4.753 4.556 -0.001 0.000 0.100 345 H C -0.730 174.681 175.328 0.139 0.000 1.259 345 H CA 0.176 56.314 56.048 0.150 0.000 0.709 345 H CB 0.501 30.384 29.762 0.203 0.000 1.480 345 H HN 0.706 nan 8.280 nan 0.000 0.183 346 D N 0.072 120.460 120.400 -0.021 0.000 2.384 346 D HA 0.563 5.202 4.640 -0.001 0.000 0.250 346 D C 0.385 176.723 176.300 0.062 0.000 1.029 346 D CA -0.308 53.662 54.000 -0.050 0.000 0.990 346 D CB 2.061 42.798 40.800 -0.105 0.000 1.175 346 D HN 0.698 nan 8.370 nan 0.000 0.532 347 G N -2.303 106.592 108.800 0.159 0.000 2.349 347 G HA2 0.614 4.573 3.960 -0.001 0.000 0.294 347 G HA3 0.614 4.573 3.960 -0.001 0.000 0.294 347 G C -1.206 173.926 174.900 0.386 0.000 1.380 347 G CA -0.372 44.839 45.100 0.185 0.000 0.811 347 G HN 0.832 nan 8.290 nan 0.000 0.519 348 G N -1.422 107.624 108.800 0.410 0.000 2.684 348 G HA2 0.655 4.614 3.960 -0.001 0.000 0.290 348 G HA3 0.655 4.614 3.960 -0.001 0.000 0.290 348 G C -1.027 174.212 174.900 0.564 0.000 1.425 348 G CA -0.874 44.572 45.100 0.576 0.000 0.822 348 G HN 0.679 nan 8.290 nan 0.000 0.482 349 L N 1.241 122.855 121.223 0.651 0.000 2.399 349 L HA 0.319 4.658 4.340 -0.001 0.000 0.266 349 L C 0.736 177.843 176.870 0.396 0.000 1.114 349 L CA -1.025 54.061 54.840 0.411 0.000 0.804 349 L CB 0.989 43.217 42.059 0.282 0.000 1.146 349 L HN 0.764 nan 8.230 nan 0.000 0.451 350 D N 1.111 121.687 120.400 0.293 0.000 2.380 350 D HA -0.011 4.629 4.640 -0.001 0.000 0.254 350 D C 1.133 177.554 176.300 0.202 0.000 1.288 350 D CA -0.001 54.172 54.000 0.289 0.000 1.008 350 D CB 0.804 41.785 40.800 0.302 0.000 1.099 350 D HN 0.611 nan 8.370 nan 0.000 0.537 351 G N -0.767 108.107 108.800 0.123 0.000 2.450 351 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.220 351 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.220 351 G C 1.479 176.279 174.900 -0.165 0.000 1.130 351 G CA 1.323 46.400 45.100 -0.038 0.000 0.760 351 G HN 0.590 nan 8.290 nan 0.000 0.557 352 S N -1.233 114.460 115.700 -0.011 0.000 2.562 352 S HA 0.057 4.527 4.470 -0.001 0.000 0.221 352 S C 0.997 175.652 174.600 0.090 0.000 0.975 352 S CA 0.762 58.969 58.200 0.012 0.000 0.918 352 S CB -0.505 62.777 63.200 0.137 0.000 0.772 352 S HN 0.675 nan 8.310 nan 0.000 0.531 353 H N -0.307 118.783 119.070 0.033 0.000 2.992 353 H HA -0.164 4.391 4.556 -0.001 0.000 0.266 353 H C 1.355 176.727 175.328 0.073 0.000 1.200 353 H CA 0.846 56.876 56.048 -0.029 0.000 1.135 353 H CB -0.996 28.599 29.762 -0.279 0.000 1.282 353 H HN 0.523 nan 8.280 nan 0.000 0.351 354 R N 0.132 120.651 120.500 0.032 0.000 2.167 354 R HA 0.095 4.435 4.340 -0.001 0.000 0.201 354 R C -0.265 175.679 176.300 -0.593 0.000 1.024 354 R CA 0.467 56.215 56.100 -0.585 0.000 1.053 354 R CB 0.575 30.278 30.300 -0.994 0.000 0.987 354 R HN 0.154 nan 8.270 nan 0.000 0.493 355 Y N -0.054 120.235 120.300 -0.017 0.000 2.341 355 Y HA 0.291 4.841 4.550 -0.001 0.000 0.337 355 Y C -0.694 175.212 175.900 0.009 0.000 1.014 355 Y CA -1.321 56.752 58.100 -0.045 0.000 1.111 355 Y CB 1.216 39.671 38.460 -0.008 0.000 1.194 355 Y HN -0.082 nan 8.280 nan 0.000 0.462 356 F N 5.199 125.101 119.950 -0.080 0.000 2.411 356 F HA 0.596 5.123 4.527 -0.001 0.000 0.355 356 F C -0.873 174.775 175.800 -0.253 0.000 1.117 356 F CA -1.826 56.101 58.000 -0.123 0.000 1.139 356 F CB 0.182 39.115 39.000 -0.111 0.000 1.120 356 F HN 0.331 nan 8.300 nan 0.000 0.493 357 I N 5.859 125.992 120.570 -0.729 0.000 2.389 357 I HA 0.330 4.500 4.170 -0.001 0.000 0.288 357 I C -0.139 175.302 176.117 -1.126 0.000 0.999 357 I CA -0.436 60.254 61.300 -1.017 0.000 1.129 357 I CB 1.817 38.984 38.000 -1.388 0.000 1.288 357 I HN 0.575 nan 8.210 nan 0.000 0.444 358 T N 4.634 118.616 114.554 -0.955 0.000 2.900 358 T HA 0.745 5.094 4.350 -0.001 0.000 0.295 358 T C -0.853 173.679 174.700 -0.280 0.000 1.044 358 T CA -0.503 61.212 62.100 -0.641 0.000 0.995 358 T CB 1.523 69.888 68.868 -0.838 0.000 1.072 358 T HN 0.618 nan 8.240 nan 0.000 0.473 359 A N 2.531 125.303 122.820 -0.080 0.000 2.289 359 A HA 0.724 5.043 4.320 -0.001 0.000 0.298 359 A C 0.525 178.144 177.584 0.059 0.000 1.208 359 A CA -0.355 51.690 52.037 0.013 0.000 0.845 359 A CB 0.181 19.222 19.000 0.068 0.000 1.125 359 A HN 1.168 nan 8.150 nan 0.000 0.517 360 A N 3.517 126.370 122.820 0.056 0.000 3.016 360 A HA 0.379 4.698 4.320 -0.001 0.000 0.303 360 A C 1.051 178.732 177.584 0.161 0.000 1.507 360 A CA -0.333 51.773 52.037 0.114 0.000 1.196 360 A CB -0.844 18.195 19.000 0.065 0.000 1.169 360 A HN 1.000 nan 8.150 nan 0.000 0.544 361 N N 2.452 121.268 118.700 0.194 0.000 2.037 361 N HA -0.266 4.474 4.740 -0.001 0.000 0.196 361 N C 1.448 177.051 175.510 0.154 0.000 1.034 361 N CA 2.263 55.421 53.050 0.179 0.000 0.861 361 N CB -0.550 38.081 38.487 0.239 0.000 1.039 361 N HN 0.501 nan 8.380 nan 0.000 0.427 362 A N -0.197 122.706 122.820 0.138 0.000 2.125 362 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 362 A C 1.941 179.562 177.584 0.061 0.000 1.156 362 A CA 0.892 52.932 52.037 0.004 0.000 0.671 362 A CB -0.336 18.453 19.000 -0.352 0.000 0.794 362 A HN 0.389 nan 8.150 nan 0.000 0.459 363 R N -0.918 119.668 120.500 0.145 0.000 2.432 363 R HA 0.099 4.438 4.340 -0.001 0.000 0.260 363 R C -0.315 176.047 176.300 0.103 0.000 0.935 363 R CA 0.025 56.206 56.100 0.136 0.000 1.080 363 R CB 0.212 30.624 30.300 0.186 0.000 1.155 363 R HN 0.431 nan 8.270 nan 0.000 0.531 364 N N 1.593 120.355 118.700 0.103 0.000 2.708 364 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 364 N C -0.854 174.711 175.510 0.091 0.000 1.097 364 N CA 1.346 54.459 53.050 0.105 0.000 0.710 364 N CB -0.613 37.928 38.487 0.091 0.000 1.032 364 N HN 0.197 nan 8.380 nan 0.000 0.551 365 K N 0.344 120.788 120.400 0.073 0.000 2.267 365 K HA 0.570 4.890 4.320 -0.001 0.000 0.246 365 K C 0.448 177.054 176.600 0.009 0.000 0.954 365 K CA -0.603 55.707 56.287 0.038 0.000 0.824 365 K CB 1.843 34.353 32.500 0.017 0.000 1.167 365 K HN 0.038 nan 8.250 nan 0.000 0.431 366 L N 1.762 122.970 121.223 -0.024 0.000 2.313 366 L HA 0.423 4.763 4.340 -0.001 0.000 0.283 366 L C -0.520 176.245 176.870 -0.175 0.000 1.013 366 L CA -1.178 53.608 54.840 -0.090 0.000 0.816 366 L CB 1.867 43.896 42.059 -0.049 0.000 1.236 366 L HN 0.126 nan 8.230 nan 0.000 0.419 367 V N 4.290 124.045 119.914 -0.264 0.000 2.472 367 V HA 0.432 4.552 4.120 -0.001 0.000 0.290 367 V C -0.050 175.778 176.094 -0.443 0.000 1.037 367 V CA -0.602 61.512 62.300 -0.309 0.000 0.908 367 V CB 2.210 33.864 31.823 -0.282 0.000 0.985 367 V HN 0.405 nan 8.190 nan 0.000 0.454 368 V N 5.887 125.522 119.914 -0.464 0.000 2.448 368 V HA 0.528 4.647 4.120 -0.001 0.000 0.295 368 V C -0.460 175.356 176.094 -0.464 0.000 1.025 368 V CA -0.534 61.397 62.300 -0.614 0.000 0.859 368 V CB 1.728 32.923 31.823 -1.047 0.000 0.988 368 V HN 0.564 nan 8.190 nan 0.000 0.431 369 I N 3.307 123.698 120.570 -0.299 0.000 2.474 369 I HA 0.416 4.585 4.170 -0.001 0.000 0.294 369 I C -0.238 175.839 176.117 -0.068 0.000 1.005 369 I CA -0.639 60.577 61.300 -0.139 0.000 1.113 369 I CB 1.874 39.877 38.000 0.005 0.000 1.289 369 I HN 0.594 nan 8.210 nan 0.000 0.436 370 D N 4.058 124.415 120.400 -0.071 0.000 2.380 370 D HA 0.101 4.741 4.640 -0.001 0.000 0.230 370 D C 1.263 177.424 176.300 -0.232 0.000 1.154 370 D CA -0.118 53.792 54.000 -0.150 0.000 0.859 370 D CB 1.187 41.960 40.800 -0.045 0.000 1.045 370 D HN 0.695 nan 8.370 nan 0.000 0.495 371 T N 1.185 115.550 114.554 -0.315 0.000 3.035 371 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 371 T C 1.596 176.153 174.700 -0.239 0.000 1.109 371 T CA 0.810 62.769 62.100 -0.234 0.000 1.119 371 T CB 0.122 68.882 68.868 -0.181 0.000 0.900 371 T HN 0.366 nan 8.240 nan 0.000 0.503 372 K N 0.675 120.849 120.400 -0.376 0.000 2.044 372 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 372 K C 2.098 178.623 176.600 -0.125 0.000 1.049 372 K CA 1.073 57.223 56.287 -0.229 0.000 0.945 372 K CB 0.101 32.406 32.500 -0.325 0.000 0.724 372 K HN 0.186 nan 8.250 nan 0.000 0.440 373 E N -0.398 119.719 120.200 -0.138 0.000 2.385 373 E HA 0.031 4.380 4.350 -0.001 0.000 0.194 373 E C 0.577 177.129 176.600 -0.080 0.000 1.013 373 E CA 0.763 57.115 56.400 -0.081 0.000 0.866 373 E CB 0.466 30.133 29.700 -0.055 0.000 0.832 373 E HN 0.568 nan 8.360 nan 0.000 0.500 374 G N 2.726 111.464 108.800 -0.103 0.000 2.298 374 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.287 374 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.287 374 G C -0.067 174.786 174.900 -0.078 0.000 1.075 374 G CA 0.974 46.018 45.100 -0.094 0.000 0.960 374 G HN 0.322 nan 8.290 nan 0.000 0.502 375 K N -1.241 119.112 120.400 -0.079 0.000 2.556 375 K HA 0.719 5.039 4.320 -0.001 0.000 0.274 375 K C -0.524 176.021 176.600 -0.092 0.000 0.966 375 K CA -1.471 54.772 56.287 -0.073 0.000 0.865 375 K CB 1.686 34.153 32.500 -0.056 0.000 1.444 375 K HN 0.516 nan 8.250 nan 0.000 0.433 376 L N 1.896 123.058 121.223 -0.103 0.000 2.453 376 L HA 0.091 4.430 4.340 -0.001 0.000 0.272 376 L C 0.091 176.866 176.870 -0.159 0.000 1.182 376 L CA 0.443 55.196 54.840 -0.145 0.000 0.858 376 L CB 1.233 43.209 42.059 -0.139 0.000 1.120 376 L HN 0.683 nan 8.230 nan 0.000 0.474 377 V N 4.252 124.014 119.914 -0.253 0.000 3.572 377 V HA 0.606 4.726 4.120 -0.001 0.000 0.260 377 V C 0.424 176.321 176.094 -0.329 0.000 1.324 377 V CA 0.640 62.765 62.300 -0.292 0.000 1.068 377 V CB 0.184 31.750 31.823 -0.428 0.000 0.837 377 V HN 0.980 nan 8.190 nan 0.000 0.450 378 A N -0.125 122.477 122.820 -0.364 0.000 2.583 378 A HA 0.768 5.088 4.320 -0.001 0.000 0.292 378 A C -1.737 175.714 177.584 -0.223 0.000 1.045 378 A CA -0.333 51.552 52.037 -0.254 0.000 0.672 378 A CB 1.232 20.084 19.000 -0.247 0.000 1.283 378 A HN 0.078 nan 8.150 nan 0.000 0.419 379 I N 1.424 121.915 120.570 -0.131 0.000 2.534 379 I HA 0.413 4.582 4.170 -0.001 0.000 0.286 379 I C -1.108 174.978 176.117 -0.053 0.000 1.094 379 I CA -0.382 60.852 61.300 -0.110 0.000 1.055 379 I CB 2.026 39.967 38.000 -0.099 0.000 1.225 379 I HN 0.566 nan 8.210 nan 0.000 0.435 380 E N 4.529 124.705 120.200 -0.039 0.000 2.272 380 E HA 0.272 4.621 4.350 -0.001 0.000 0.269 380 E C -1.342 175.266 176.600 0.014 0.000 0.877 380 E CA -0.674 55.724 56.400 -0.003 0.000 0.755 380 E CB 3.036 32.744 29.700 0.014 0.000 1.192 380 E HN 0.484 nan 8.360 nan 0.000 0.422 381 D N 1.403 121.817 120.400 0.023 0.000 2.351 381 D HA 0.019 4.658 4.640 -0.001 0.000 0.251 381 D C 0.990 177.319 176.300 0.048 0.000 1.137 381 D CA 0.180 54.203 54.000 0.038 0.000 0.879 381 D CB 1.191 42.010 40.800 0.031 0.000 1.181 381 D HN 0.435 nan 8.370 nan 0.000 0.448 382 T N 0.637 115.242 114.554 0.085 0.000 3.085 382 T HA 0.153 4.503 4.350 -0.001 0.000 0.263 382 T C 1.491 176.216 174.700 0.042 0.000 1.127 382 T CA 0.758 62.926 62.100 0.113 0.000 1.103 382 T CB 0.088 69.129 68.868 0.288 0.000 0.921 382 T HN 0.665 nan 8.240 nan 0.000 0.510 383 G N 0.308 109.114 108.800 0.011 0.000 2.199 383 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.254 383 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.254 383 G C 0.411 175.242 174.900 -0.115 0.000 0.982 383 G CA -0.035 45.042 45.100 -0.039 0.000 0.632 383 G HN 1.088 nan 8.290 nan 0.000 0.529 384 G N -1.313 107.372 108.800 -0.191 0.000 2.601 384 G HA2 0.610 4.569 3.960 -0.001 0.000 0.317 384 G HA3 0.610 4.569 3.960 -0.001 0.000 0.317 384 G C -0.670 174.143 174.900 -0.145 0.000 1.246 384 G CA -0.403 44.422 45.100 -0.458 0.000 1.012 384 G HN 0.206 nan 8.290 nan 0.000 0.494 385 Q N 0.664 120.402 119.800 -0.104 0.000 2.347 385 Q HA 0.404 4.743 4.340 -0.001 0.000 0.262 385 Q C -0.511 175.580 176.000 0.152 0.000 0.980 385 Q CA -0.163 55.666 55.803 0.044 0.000 0.867 385 Q CB 1.243 29.979 28.738 -0.004 0.000 1.242 385 Q HN 0.719 nan 8.270 nan 0.000 0.453 386 T N 2.478 117.120 114.554 0.146 0.000 3.389 386 T HA -0.092 4.258 4.350 -0.001 0.000 0.422 386 T C -2.443 172.287 174.700 0.051 0.000 0.767 386 T CA -0.200 61.950 62.100 0.085 0.000 2.199 386 T CB -1.090 67.773 68.868 -0.009 0.000 1.700 386 T HN 0.442 nan 8.240 nan 0.000 0.698 387 P HA 0.123 nan 4.420 nan 0.000 0.268 387 P C -0.328 176.906 177.300 -0.110 0.000 1.204 387 P CA 0.224 63.150 63.100 -0.290 0.000 0.768 387 P CB 0.583 32.146 31.700 -0.229 0.000 0.842 388 H N 5.832 124.744 119.070 -0.263 0.000 2.761 388 H HA 0.216 4.771 4.556 -0.001 0.000 0.263 388 H C -2.123 173.089 175.328 -0.194 0.000 1.292 388 H CA -1.905 54.032 56.048 -0.185 0.000 1.540 388 H CB 1.695 31.283 29.762 -0.289 0.000 1.569 388 H HN 0.232 nan 8.280 nan 0.000 0.510 389 P HA 0.076 nan 4.420 nan 0.000 0.227 389 P C 1.003 178.269 177.300 -0.056 0.000 1.161 389 P CA 1.518 64.525 63.100 -0.155 0.000 0.788 389 P CB 1.269 32.962 31.700 -0.011 0.000 0.822 390 G N 1.640 110.368 108.800 -0.119 0.000 2.531 390 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.274 390 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.274 390 G C 0.849 175.830 174.900 0.135 0.000 1.159 390 G CA 0.313 45.538 45.100 0.209 0.000 0.969 390 G HN 0.279 nan 8.290 nan 0.000 0.554 391 R N 1.609 122.147 120.500 0.064 0.000 2.317 391 R HA 0.445 4.784 4.340 -0.001 0.000 0.208 391 R C 1.417 177.756 176.300 0.065 0.000 0.914 391 R CA 1.185 57.215 56.100 -0.116 0.000 1.060 391 R CB -0.093 29.767 30.300 -0.733 0.000 1.015 391 R HN 2.059 nan 8.270 nan 0.000 0.498 392 G N 0.375 109.181 108.800 0.009 0.000 2.760 392 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.246 392 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.246 392 G C -1.000 173.808 174.900 -0.152 0.000 1.359 392 G CA -0.510 44.375 45.100 -0.358 0.000 0.861 392 G HN 0.355 nan 8.290 nan 0.000 0.541 393 A N 0.335 122.940 122.820 -0.358 0.000 2.385 393 A HA 0.731 5.050 4.320 -0.001 0.000 0.290 393 A C -0.236 177.461 177.584 0.188 0.000 1.094 393 A CA -0.534 51.556 52.037 0.089 0.000 0.729 393 A CB 0.948 20.057 19.000 0.182 0.000 1.194 393 A HN 0.776 nan 8.150 nan 0.000 0.442 394 N N 1.801 120.705 118.700 0.340 0.000 2.456 394 N HA 0.794 5.533 4.740 -0.001 0.000 0.288 394 N C -0.961 174.766 175.510 0.362 0.000 1.059 394 N CA 0.247 53.485 53.050 0.313 0.000 0.946 394 N CB 1.676 40.334 38.487 0.284 0.000 1.150 394 N HN 0.680 nan 8.380 nan 0.000 0.479 395 F N -2.299 117.725 119.950 0.123 0.000 2.744 395 F HA 0.393 4.920 4.527 -0.001 0.000 0.311 395 F C -1.443 174.409 175.800 0.086 0.000 1.144 395 F CA -1.232 56.821 58.000 0.087 0.000 0.938 395 F CB 0.558 39.615 39.000 0.096 0.000 1.292 395 F HN 0.002 nan 8.300 nan 0.000 0.444 396 V N 3.093 123.159 119.914 0.254 0.000 2.353 396 V HA 0.168 4.288 4.120 -0.001 0.000 0.264 396 V C 0.208 176.458 176.094 0.261 0.000 1.049 396 V CA -0.317 62.058 62.300 0.126 0.000 0.896 396 V CB 0.029 31.907 31.823 0.091 0.000 1.025 396 V HN 0.850 nan 8.190 nan 0.000 0.475 397 H N 8.082 127.198 119.070 0.077 0.000 2.886 397 H HA 0.122 4.678 4.556 -0.001 0.000 0.329 397 H C -1.754 173.625 175.328 0.085 0.000 1.044 397 H CA -1.495 54.680 56.048 0.213 0.000 1.456 397 H CB 1.934 31.800 29.762 0.172 0.000 1.464 397 H HN 0.343 nan 8.280 nan 0.000 0.573 398 P HA -0.159 nan 4.420 nan 0.000 0.217 398 P C 1.194 178.529 177.300 0.058 0.000 1.148 398 P CA 2.515 65.600 63.100 -0.024 0.000 0.828 398 P CB 0.306 31.924 31.700 -0.136 0.000 0.783 399 T N -6.547 108.108 114.554 0.168 0.000 2.999 399 T HA 0.128 4.478 4.350 -0.001 0.000 0.247 399 T C 1.371 176.070 174.700 -0.001 0.000 1.012 399 T CA 0.043 62.150 62.100 0.011 0.000 1.048 399 T CB -0.770 67.988 68.868 -0.183 0.000 1.020 399 T HN -0.169 nan 8.240 nan 0.000 0.478 400 F N 2.775 122.787 119.950 0.104 0.000 2.416 400 F HA 0.516 5.042 4.527 -0.001 0.000 0.296 400 F C 1.987 177.579 175.800 -0.346 0.000 1.099 400 F CA 0.079 57.967 58.000 -0.186 0.000 1.427 400 F CB -0.683 38.031 39.000 -0.476 0.000 1.079 400 F HN 0.623 nan 8.300 nan 0.000 0.536 401 G N -0.334 108.379 108.800 -0.145 0.000 2.587 401 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.212 401 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.212 401 G C -2.844 171.864 174.900 -0.319 0.000 1.327 401 G CA -1.297 43.464 45.100 -0.566 0.000 0.898 401 G HN -0.055 nan 8.290 nan 0.000 0.551 402 P HA 0.400 nan 4.420 nan 0.000 0.263 402 P C 0.188 177.336 177.300 -0.252 0.000 1.195 402 P CA 0.702 63.681 63.100 -0.202 0.000 0.762 402 P CB 0.974 32.594 31.700 -0.134 0.000 0.799 403 V N 1.066 120.807 119.914 -0.288 0.000 3.159 403 V HA 0.742 4.861 4.120 -0.001 0.000 0.308 403 V C -1.808 174.204 176.094 -0.137 0.000 1.190 403 V CA -1.194 60.938 62.300 -0.279 0.000 1.037 403 V CB 2.365 33.939 31.823 -0.414 0.000 1.060 403 V HN 0.576 nan 8.190 nan 0.000 0.437 404 W N 1.939 123.136 121.300 -0.172 0.000 2.785 404 W HA 0.877 5.537 4.660 -0.001 0.000 0.333 404 W C -0.428 176.100 176.519 0.014 0.000 1.062 404 W CA -0.111 57.228 57.345 -0.010 0.000 1.233 404 W CB 1.915 31.422 29.460 0.078 0.000 1.413 404 W HN 1.062 nan 8.180 nan 0.000 0.489 405 A N 3.291 125.936 122.820 -0.292 0.000 2.356 405 A HA 0.821 5.140 4.320 -0.001 0.000 0.323 405 A C -1.007 176.139 177.584 -0.730 0.000 1.119 405 A CA -0.566 51.299 52.037 -0.287 0.000 0.790 405 A CB 1.973 21.004 19.000 0.051 0.000 1.273 405 A HN 0.529 nan 8.150 nan 0.000 0.452 406 T N -0.110 114.181 114.554 -0.438 0.000 2.916 406 T HA 0.639 4.989 4.350 -0.001 0.000 0.305 406 T C -0.059 174.480 174.700 -0.267 0.000 1.119 406 T CA 0.204 62.046 62.100 -0.430 0.000 1.008 406 T CB 1.123 69.771 68.868 -0.365 0.000 1.129 406 T HN 1.513 nan 8.240 nan 0.000 0.480 407 S N 2.660 118.225 115.700 -0.226 0.000 2.745 407 S HA 0.800 5.270 4.470 -0.001 0.000 0.292 407 S C -0.910 173.519 174.600 -0.285 0.000 1.127 407 S CA -0.595 57.538 58.200 -0.111 0.000 1.007 407 S CB 0.763 63.951 63.200 -0.021 0.000 1.165 407 S HN 0.831 nan 8.310 nan 0.000 0.544 408 H N -0.864 118.165 119.070 -0.069 0.000 2.690 408 H HA 0.482 5.037 4.556 -0.001 0.000 0.368 408 H C 0.419 175.689 175.328 -0.097 0.000 1.150 408 H CA -0.752 55.256 56.048 -0.068 0.000 1.174 408 H CB 1.484 31.209 29.762 -0.061 0.000 1.684 408 H HN 0.544 nan 8.280 nan 0.000 0.538 409 M N 0.933 120.512 119.600 -0.036 0.000 2.334 409 M HA 0.074 4.553 4.480 -0.001 0.000 0.266 409 M C 1.775 178.032 176.300 -0.071 0.000 1.082 409 M CA 1.343 56.560 55.300 -0.138 0.000 1.141 409 M CB 0.239 32.639 32.600 -0.333 0.000 1.380 409 M HN 0.886 nan 8.290 nan 0.000 0.440 410 G N 0.257 109.047 108.800 -0.015 0.000 2.623 410 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.214 410 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.214 410 G C -0.195 174.696 174.900 -0.015 0.000 1.138 410 G CA 0.546 45.639 45.100 -0.012 0.000 0.794 410 G HN 0.571 nan 8.290 nan 0.000 0.535 411 D N -1.852 118.544 120.400 -0.007 0.000 2.759 411 D HA 0.216 4.856 4.640 -0.001 0.000 0.321 411 D C -0.135 176.155 176.300 -0.016 0.000 1.267 411 D CA -0.393 53.587 54.000 -0.033 0.000 0.933 411 D CB 0.181 40.932 40.800 -0.081 0.000 1.431 411 D HN -0.050 nan 8.370 nan 0.000 0.504 412 D N -0.984 119.404 120.400 -0.020 0.000 2.328 412 D HA 0.061 4.700 4.640 -0.001 0.000 0.226 412 D C 0.164 176.463 176.300 -0.002 0.000 1.066 412 D CA -0.105 53.895 54.000 0.001 0.000 0.861 412 D CB -0.490 40.324 40.800 0.023 0.000 0.912 412 D HN 0.388 nan 8.370 nan 0.000 0.521 413 S N -0.492 115.170 115.700 -0.063 0.000 2.585 413 S HA 0.418 4.888 4.470 -0.001 0.000 0.273 413 S C -0.009 174.569 174.600 -0.035 0.000 1.339 413 S CA -0.783 57.346 58.200 -0.120 0.000 1.028 413 S CB 1.642 64.671 63.200 -0.286 0.000 0.906 413 S HN -0.011 nan 8.310 nan 0.000 0.528 414 V N 1.973 121.721 119.914 -0.277 0.000 2.483 414 V HA 0.752 4.871 4.120 -0.001 0.000 0.297 414 V C 0.186 175.974 176.094 -0.510 0.000 1.027 414 V CA -0.486 61.572 62.300 -0.404 0.000 0.855 414 V CB 1.150 32.507 31.823 -0.776 0.000 0.995 414 V HN 1.230 nan 8.190 nan 0.000 0.424 415 A N 6.077 128.786 122.820 -0.185 0.000 2.337 415 A HA 0.933 5.253 4.320 -0.001 0.000 0.329 415 A C -0.972 176.571 177.584 -0.068 0.000 1.146 415 A CA -0.578 51.394 52.037 -0.109 0.000 0.800 415 A CB 1.059 20.102 19.000 0.071 0.000 1.220 415 A HN 0.783 nan 8.150 nan 0.000 0.472 416 L N 2.743 123.938 121.223 -0.046 0.000 2.322 416 L HA 0.605 4.945 4.340 -0.001 0.000 0.281 416 L C -0.547 176.293 176.870 -0.050 0.000 1.014 416 L CA -0.389 54.443 54.840 -0.012 0.000 0.815 416 L CB 1.650 43.718 42.059 0.014 0.000 1.247 416 L HN 0.725 nan 8.230 nan 0.000 0.421 417 I N 1.299 121.884 120.570 0.025 0.000 2.465 417 I HA 0.546 4.715 4.170 -0.001 0.000 0.291 417 I C 0.508 176.558 176.117 -0.111 0.000 1.014 417 I CA -0.376 60.922 61.300 -0.005 0.000 1.093 417 I CB 1.866 39.954 38.000 0.147 0.000 1.267 417 I HN 0.647 nan 8.210 nan 0.000 0.431 418 G N 3.181 111.826 108.800 -0.258 0.000 2.441 418 G HA2 0.316 4.276 3.960 -0.001 0.000 0.243 418 G HA3 0.316 4.276 3.960 -0.001 0.000 0.243 418 G C 0.444 174.961 174.900 -0.639 0.000 1.281 418 G CA 0.216 45.077 45.100 -0.398 0.000 0.854 418 G HN 0.740 nan 8.290 nan 0.000 0.560 419 T N -1.443 112.742 114.554 -0.615 0.000 3.288 419 T HA 0.221 4.570 4.350 -0.001 0.000 0.293 419 T C -0.122 174.176 174.700 -0.670 0.000 1.008 419 T CA -0.364 61.240 62.100 -0.826 0.000 0.929 419 T CB 0.606 69.367 68.868 -0.178 0.000 1.152 419 T HN 0.356 nan 8.240 nan 0.000 0.517 420 D N 2.389 122.423 120.400 -0.610 0.000 2.502 420 D HA 0.322 4.961 4.640 -0.001 0.000 0.301 420 D C -1.459 174.664 176.300 -0.294 0.000 1.202 420 D CA -2.393 51.431 54.000 -0.293 0.000 0.878 420 D CB 1.669 42.423 40.800 -0.075 0.000 1.062 420 D HN 0.043 nan 8.370 nan 0.000 0.499 421 P HA -0.150 nan 4.420 nan 0.000 0.218 421 P C 0.901 178.158 177.300 -0.072 0.000 1.148 421 P CA 1.066 64.029 63.100 -0.229 0.000 0.822 421 P CB 0.724 32.367 31.700 -0.094 0.000 0.784 422 E N -0.491 119.700 120.200 -0.015 0.000 2.086 422 E HA 0.008 4.358 4.350 -0.001 0.000 0.190 422 E C 2.362 178.950 176.600 -0.021 0.000 0.975 422 E CA 1.059 57.463 56.400 0.008 0.000 0.813 422 E CB -0.547 29.180 29.700 0.046 0.000 0.768 422 E HN 0.274 nan 8.360 nan 0.000 0.457 423 G N -0.117 108.677 108.800 -0.010 0.000 2.539 423 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.215 423 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.215 423 G C 0.310 175.072 174.900 -0.230 0.000 1.141 423 G CA 0.185 45.248 45.100 -0.062 0.000 0.806 423 G HN 0.168 nan 8.290 nan 0.000 0.533 424 H N -0.317 118.698 119.070 -0.092 0.000 2.439 424 H HA 0.307 4.862 4.556 -0.001 0.000 0.228 424 H C -1.811 173.431 175.328 -0.143 0.000 1.423 424 H CA -1.330 54.660 56.048 -0.097 0.000 1.386 424 H CB 1.651 31.354 29.762 -0.099 0.000 1.641 424 H HN 0.072 nan 8.280 nan 0.000 0.508 425 P HA -0.227 nan 4.420 nan 0.000 0.215 425 P C 1.267 178.517 177.300 -0.083 0.000 1.163 425 P CA 1.405 64.459 63.100 -0.078 0.000 0.894 425 P CB 0.481 32.150 31.700 -0.052 0.000 0.791 426 D N -1.452 118.919 120.400 -0.049 0.000 2.178 426 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 426 D C 1.423 177.677 176.300 -0.076 0.000 0.980 426 D CA 1.034 55.007 54.000 -0.044 0.000 0.842 426 D CB -0.634 40.156 40.800 -0.016 0.000 0.948 426 D HN 0.159 nan 8.370 nan 0.000 0.472 427 N N 0.409 119.056 118.700 -0.088 0.000 2.446 427 N HA 0.041 4.780 4.740 -0.001 0.000 0.179 427 N C 0.273 175.611 175.510 -0.288 0.000 1.054 427 N CA 0.071 53.023 53.050 -0.162 0.000 0.905 427 N CB -0.025 38.388 38.487 -0.122 0.000 0.973 427 N HN 0.018 nan 8.380 nan 0.000 0.448 428 A N 0.261 122.861 122.820 -0.367 0.000 2.524 428 A HA 0.130 4.449 4.320 -0.001 0.000 0.250 428 A C -0.091 177.131 177.584 -0.604 0.000 1.078 428 A CA -0.170 51.416 52.037 -0.752 0.000 0.761 428 A CB -0.780 17.700 19.000 -0.866 0.000 1.012 428 A HN 0.525 nan 8.150 nan 0.000 0.500 429 W N 0.303 121.497 121.300 -0.175 0.000 4.141 429 W HA -0.219 4.440 4.660 -0.001 0.000 0.336 429 W C 0.324 176.764 176.519 -0.131 0.000 1.258 429 W CA 0.809 58.054 57.345 -0.167 0.000 0.747 429 W CB -1.560 27.794 29.460 -0.177 0.000 2.338 429 W HN 0.667 nan 8.180 nan 0.000 1.410 430 K N 0.588 120.966 120.400 -0.037 0.000 2.259 430 K HA 0.443 4.763 4.320 -0.001 0.000 0.252 430 K C 0.284 176.821 176.600 -0.104 0.000 0.936 430 K CA -1.276 54.974 56.287 -0.060 0.000 0.810 430 K CB 1.607 34.045 32.500 -0.103 0.000 1.143 430 K HN -0.237 nan 8.250 nan 0.000 0.427 431 I N 5.057 125.581 120.570 -0.076 0.000 2.483 431 I HA -0.038 4.131 4.170 -0.001 0.000 0.291 431 I C 1.206 177.213 176.117 -0.184 0.000 1.112 431 I CA 0.499 61.744 61.300 -0.091 0.000 1.350 431 I CB -0.219 37.759 38.000 -0.037 0.000 1.419 431 I HN 0.634 nan 8.210 nan 0.000 0.523 432 L N 3.937 124.961 121.223 -0.332 0.000 2.270 432 L HA 0.112 4.452 4.340 -0.001 0.000 0.210 432 L C 0.371 176.967 176.870 -0.457 0.000 1.104 432 L CA 0.791 55.251 54.840 -0.633 0.000 0.804 432 L CB -0.113 41.164 42.059 -1.303 0.000 0.937 432 L HN 0.572 nan 8.230 nan 0.000 0.450 433 D N -1.733 118.556 120.400 -0.184 0.000 2.663 433 D HA 0.328 4.968 4.640 -0.001 0.000 0.233 433 D C -1.526 174.808 176.300 0.056 0.000 1.240 433 D CA -0.183 53.865 54.000 0.079 0.000 0.774 433 D CB 2.107 43.121 40.800 0.357 0.000 1.443 433 D HN -0.248 nan 8.370 nan 0.000 0.441 434 S N 1.517 117.277 115.700 0.101 0.000 2.614 434 S HA 0.789 5.259 4.470 -0.001 0.000 0.275 434 S C -1.669 172.974 174.600 0.072 0.000 1.161 434 S CA -0.672 57.486 58.200 -0.070 0.000 0.969 434 S CB 0.017 63.186 63.200 -0.052 0.000 1.059 434 S HN 0.346 nan 8.310 nan 0.000 0.482 435 F N 2.454 122.423 119.950 0.031 0.000 2.645 435 F HA 0.821 5.347 4.527 -0.001 0.000 0.310 435 F C -2.993 172.861 175.800 0.089 0.000 1.102 435 F CA -2.342 55.699 58.000 0.068 0.000 0.952 435 F CB 0.870 39.922 39.000 0.086 0.000 1.326 435 F HN 0.263 nan 8.300 nan 0.000 0.456 436 P HA 0.450 nan 4.420 nan 0.000 0.278 436 P C -0.944 176.621 177.300 0.442 0.000 1.238 436 P CA 0.122 63.401 63.100 0.298 0.000 0.794 436 P CB 1.922 33.783 31.700 0.268 0.000 0.955 437 A N 2.857 125.779 122.820 0.170 0.000 3.944 437 A HA 0.414 4.733 4.320 -0.001 0.000 0.151 437 A C 1.735 179.089 177.584 -0.384 0.000 1.301 437 A CA -0.485 51.439 52.037 -0.189 0.000 1.020 437 A CB -0.628 18.367 19.000 -0.008 0.000 1.627 437 A HN 0.451 nan 8.150 nan 0.000 0.661 438 L N -0.488 120.483 121.223 -0.419 0.000 2.017 438 L HA 0.184 4.524 4.340 -0.001 0.000 0.208 438 L C 1.348 178.202 176.870 -0.026 0.000 1.073 438 L CA 1.469 56.204 54.840 -0.175 0.000 0.745 438 L CB -0.518 41.449 42.059 -0.154 0.000 0.894 438 L HN 0.926 nan 8.230 nan 0.000 0.432 439 G N -2.316 106.465 108.800 -0.031 0.000 2.320 439 G HA2 0.367 4.327 3.960 -0.001 0.000 0.296 439 G HA3 0.367 4.327 3.960 -0.001 0.000 0.296 439 G C -0.787 174.105 174.900 -0.013 0.000 1.306 439 G CA -0.404 44.693 45.100 -0.006 0.000 0.836 439 G HN 0.188 nan 8.290 nan 0.000 0.517 440 G N -1.768 107.024 108.800 -0.013 0.000 2.651 440 G HA2 0.554 4.514 3.960 -0.001 0.000 0.260 440 G HA3 0.554 4.514 3.960 -0.001 0.000 0.260 440 G C 1.297 176.178 174.900 -0.032 0.000 1.216 440 G CA 1.156 46.244 45.100 -0.020 0.000 0.913 440 G HN 2.368 nan 8.290 nan 0.000 0.535 441 G N -1.661 107.110 108.800 -0.048 0.000 2.136 441 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.242 441 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.242 441 G C 0.590 175.444 174.900 -0.077 0.000 0.989 441 G CA 0.740 45.798 45.100 -0.070 0.000 0.682 441 G HN 1.339 nan 8.290 nan 0.000 0.522 442 S N -0.964 114.695 115.700 -0.068 0.000 2.576 442 S HA 0.658 5.127 4.470 -0.001 0.000 0.276 442 S C 1.525 176.031 174.600 -0.157 0.000 1.339 442 S CA 0.030 58.194 58.200 -0.059 0.000 1.039 442 S CB 0.880 64.069 63.200 -0.018 0.000 0.902 442 S HN 0.421 nan 8.310 nan 0.000 0.516 443 L N 2.328 123.449 121.223 -0.170 0.000 2.694 443 L HA 0.453 4.793 4.340 -0.001 0.000 0.228 443 L C -0.839 175.660 176.870 -0.618 0.000 1.048 443 L CA 0.143 54.689 54.840 -0.490 0.000 0.887 443 L CB 0.300 42.031 42.059 -0.548 0.000 1.265 443 L HN 0.524 nan 8.230 nan 0.000 0.492 444 F N -0.166 119.891 119.950 0.177 0.000 2.578 444 F HA 0.510 5.037 4.527 -0.001 0.000 0.311 444 F C -0.467 175.427 175.800 0.157 0.000 1.094 444 F CA -0.675 57.426 58.000 0.169 0.000 0.923 444 F CB 2.327 41.427 39.000 0.166 0.000 1.230 444 F HN -0.299 nan 8.300 nan 0.000 0.450 445 I N 2.797 123.544 120.570 0.296 0.000 2.530 445 I HA 0.675 4.844 4.170 -0.001 0.000 0.297 445 I C -1.336 174.958 176.117 0.295 0.000 1.011 445 I CA -0.667 60.782 61.300 0.249 0.000 1.107 445 I CB 1.697 39.753 38.000 0.094 0.000 1.285 445 I HN 0.611 nan 8.210 nan 0.000 0.436 446 K N 3.703 124.341 120.400 0.397 0.000 2.546 446 K HA 0.659 4.979 4.320 -0.001 0.000 0.264 446 K C -1.194 175.786 176.600 0.632 0.000 0.937 446 K CA -0.417 56.146 56.287 0.459 0.000 0.833 446 K CB 2.178 34.925 32.500 0.412 0.000 1.378 446 K HN 0.660 nan 8.250 nan 0.000 0.432 447 T N 0.537 115.420 114.554 0.547 0.000 2.731 447 T HA 0.475 4.825 4.350 -0.001 0.000 0.300 447 T C -2.174 172.501 174.700 -0.041 0.000 1.283 447 T CA -0.464 61.880 62.100 0.407 0.000 1.005 447 T CB 0.760 69.789 68.868 0.268 0.000 1.420 447 T HN 0.577 nan 8.240 nan 0.000 0.503 448 H N 0.043 118.855 119.070 -0.431 0.000 3.046 448 H HA 0.356 4.911 4.556 -0.001 0.000 0.361 448 H C -2.460 172.739 175.328 -0.214 0.000 1.235 448 H CA -1.458 54.278 56.048 -0.520 0.000 1.146 448 H CB 2.441 31.465 29.762 -1.230 0.000 1.859 448 H HN 0.326 nan 8.280 nan 0.000 0.548 449 P HA -0.081 nan 4.420 nan 0.000 0.221 449 P C 0.553 177.884 177.300 0.052 0.000 1.145 449 P CA 1.073 64.098 63.100 -0.124 0.000 0.795 449 P CB 0.396 31.971 31.700 -0.207 0.000 0.775 450 N N -1.744 117.116 118.700 0.267 0.000 2.336 450 N HA 0.042 4.782 4.740 -0.001 0.000 0.189 450 N C 0.341 175.932 175.510 0.136 0.000 1.113 450 N CA 0.411 53.580 53.050 0.199 0.000 0.858 450 N CB 0.072 38.689 38.487 0.217 0.000 0.970 450 N HN 0.050 nan 8.380 nan 0.000 0.471 451 S N 0.253 116.024 115.700 0.118 0.000 2.578 451 S HA 0.236 4.705 4.470 -0.001 0.000 0.301 451 S C 0.637 175.240 174.600 0.004 0.000 1.091 451 S CA -0.638 57.639 58.200 0.129 0.000 1.032 451 S CB 1.404 64.772 63.200 0.280 0.000 1.064 451 S HN 0.281 nan 8.310 nan 0.000 0.508 452 Q N 1.779 121.472 119.800 -0.179 0.000 2.219 452 Q HA 0.241 4.580 4.340 -0.001 0.000 0.209 452 Q C -1.146 174.575 176.000 -0.465 0.000 0.854 452 Q CA -0.177 55.412 55.803 -0.357 0.000 0.960 452 Q CB 0.030 28.477 28.738 -0.485 0.000 1.116 452 Q HN 0.626 nan 8.270 nan 0.000 0.500 453 Y N 0.664 121.014 120.300 0.084 0.000 2.409 453 Y HA 0.517 5.067 4.550 -0.001 0.000 0.339 453 Y C -0.748 175.175 175.900 0.038 0.000 1.033 453 Y CA -1.764 56.331 58.100 -0.008 0.000 1.094 453 Y CB 1.721 40.113 38.460 -0.115 0.000 1.210 453 Y HN 0.066 nan 8.280 nan 0.000 0.456 454 L N 3.934 125.237 121.223 0.132 0.000 2.298 454 L HA 0.526 4.866 4.340 -0.001 0.000 0.284 454 L C -1.819 175.191 176.870 0.234 0.000 1.013 454 L CA -0.828 54.138 54.840 0.209 0.000 0.824 454 L CB 0.130 42.248 42.059 0.099 0.000 1.221 454 L HN 0.450 nan 8.230 nan 0.000 0.418 455 Y N 4.128 124.661 120.300 0.390 0.000 2.330 455 Y HA 0.669 5.219 4.550 -0.001 0.000 0.336 455 Y C -0.161 175.933 175.900 0.322 0.000 1.036 455 Y CA -0.747 57.569 58.100 0.362 0.000 1.125 455 Y CB 1.795 40.540 38.460 0.475 0.000 1.194 455 Y HN 0.274 nan 8.280 nan 0.000 0.469 456 V N 3.547 123.675 119.914 0.357 0.000 2.525 456 V HA 0.277 4.396 4.120 -0.001 0.000 0.299 456 V C -0.688 175.491 176.094 0.142 0.000 1.034 456 V CA -1.087 61.365 62.300 0.253 0.000 0.863 456 V CB 1.469 33.423 31.823 0.218 0.000 0.999 456 V HN 0.814 nan 8.190 nan 0.000 0.423 457 D N 3.831 124.335 120.400 0.175 0.000 2.451 457 D HA 0.725 5.365 4.640 -0.001 0.000 0.259 457 D C 0.225 176.551 176.300 0.044 0.000 1.201 457 D CA -0.474 53.585 54.000 0.097 0.000 1.028 457 D CB 1.694 42.613 40.800 0.198 0.000 1.095 457 D HN 0.742 nan 8.370 nan 0.000 0.539 458 A N -0.662 122.170 122.820 0.020 0.000 3.165 458 A HA 0.319 4.638 4.320 -0.001 0.000 0.212 458 A C 0.978 178.566 177.584 0.008 0.000 0.935 458 A CA -0.410 51.624 52.037 -0.005 0.000 1.100 458 A CB -0.668 18.312 19.000 -0.034 0.000 1.260 458 A HN 0.450 nan 8.150 nan 0.000 0.532 459 T N 0.771 115.356 114.554 0.053 0.000 2.649 459 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 459 T C 1.418 176.144 174.700 0.044 0.000 1.036 459 T CA 1.975 64.132 62.100 0.095 0.000 1.157 459 T CB -0.334 68.653 68.868 0.198 0.000 0.861 459 T HN 0.494 nan 8.240 nan 0.000 0.445 460 L N 0.809 122.034 121.223 0.004 0.000 2.629 460 L HA 0.218 4.557 4.340 -0.001 0.000 0.230 460 L C 1.029 177.875 176.870 -0.041 0.000 1.151 460 L CA -0.368 54.457 54.840 -0.026 0.000 0.924 460 L CB -0.511 41.521 42.059 -0.044 0.000 1.137 460 L HN 0.236 nan 8.230 nan 0.000 0.457 461 N N 2.625 121.304 118.700 -0.035 0.000 2.458 461 N HA 0.013 4.752 4.740 -0.001 0.000 0.258 461 N C -1.474 174.011 175.510 -0.042 0.000 1.219 461 N CA -0.868 52.160 53.050 -0.037 0.000 0.902 461 N CB 1.518 39.985 38.487 -0.033 0.000 1.076 461 N HN -0.031 nan 8.380 nan 0.000 0.455 462 P HA -0.068 nan 4.420 nan 0.000 0.230 462 P C -0.140 177.135 177.300 -0.043 0.000 1.158 462 P CA 0.942 64.016 63.100 -0.044 0.000 0.769 462 P CB 0.332 32.008 31.700 -0.039 0.000 0.807 463 E N -0.261 119.916 120.200 -0.038 0.000 2.115 463 E HA 0.404 4.754 4.350 -0.001 0.000 0.282 463 E C 1.122 177.696 176.600 -0.043 0.000 0.987 463 E CA -0.461 55.917 56.400 -0.037 0.000 0.797 463 E CB 1.096 30.778 29.700 -0.030 0.000 1.086 463 E HN -0.116 nan 8.360 nan 0.000 0.397 464 A N 4.377 127.170 122.820 -0.046 0.000 1.927 464 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 464 A C 1.924 179.474 177.584 -0.056 0.000 1.185 464 A CA 2.114 54.120 52.037 -0.052 0.000 0.639 464 A CB -0.477 18.493 19.000 -0.050 0.000 0.820 464 A HN 0.808 nan 8.150 nan 0.000 0.451 465 E N -0.026 120.143 120.200 -0.053 0.000 2.097 465 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 465 E C 1.726 178.285 176.600 -0.068 0.000 1.000 465 E CA 1.751 58.114 56.400 -0.061 0.000 0.804 465 E CB -0.291 29.379 29.700 -0.050 0.000 0.740 465 E HN 0.692 nan 8.360 nan 0.000 0.454 466 I N 0.004 120.542 120.570 -0.054 0.000 2.277 466 I HA -0.200 3.970 4.170 -0.001 0.000 0.243 466 I C 2.362 178.442 176.117 -0.061 0.000 1.094 466 I CA 1.096 62.363 61.300 -0.054 0.000 1.393 466 I CB -0.433 37.546 38.000 -0.036 0.000 1.078 466 I HN 0.164 nan 8.210 nan 0.000 0.417 467 S N 0.806 116.476 115.700 -0.050 0.000 2.442 467 S HA -0.090 4.379 4.470 -0.001 0.000 0.236 467 S C 1.790 176.365 174.600 -0.042 0.000 1.007 467 S CA 1.078 59.256 58.200 -0.037 0.000 0.965 467 S CB -0.805 62.373 63.200 -0.036 0.000 0.773 467 S HN 0.493 nan 8.310 nan 0.000 0.504 468 G N -0.030 108.729 108.800 -0.068 0.000 3.371 468 G HA2 0.518 4.477 3.960 -0.001 0.000 0.248 468 G HA3 0.518 4.477 3.960 -0.001 0.000 0.248 468 G C -0.061 174.749 174.900 -0.151 0.000 1.161 468 G CA -0.300 44.748 45.100 -0.086 0.000 0.796 468 G HN 0.462 nan 8.290 nan 0.000 0.539 469 S N -1.457 114.147 115.700 -0.160 0.000 2.667 469 S HA 0.747 5.217 4.470 -0.001 0.000 0.292 469 S C -1.021 173.437 174.600 -0.237 0.000 1.126 469 S CA -0.516 57.545 58.200 -0.231 0.000 0.881 469 S CB 2.622 65.704 63.200 -0.197 0.000 1.132 469 S HN -0.027 nan 8.310 nan 0.000 0.492 470 V N 0.987 120.723 119.914 -0.296 0.000 2.789 470 V HA 0.791 4.911 4.120 -0.001 0.000 0.311 470 V C -0.326 175.647 176.094 -0.202 0.000 1.073 470 V CA -0.813 61.328 62.300 -0.265 0.000 0.921 470 V CB 1.771 33.310 31.823 -0.473 0.000 1.009 470 V HN 1.034 nan 8.190 nan 0.000 0.426 471 A N 3.676 126.379 122.820 -0.195 0.000 2.301 471 A HA 0.836 5.156 4.320 -0.001 0.000 0.312 471 A C -0.745 176.690 177.584 -0.249 0.000 1.182 471 A CA -0.440 51.400 52.037 -0.329 0.000 0.826 471 A CB 1.115 19.670 19.000 -0.742 0.000 1.134 471 A HN 0.786 nan 8.150 nan 0.000 0.501 472 V N 2.798 122.523 119.914 -0.314 0.000 2.443 472 V HA 0.415 4.534 4.120 -0.001 0.000 0.293 472 V C -1.055 174.852 176.094 -0.311 0.000 1.021 472 V CA -0.250 61.847 62.300 -0.338 0.000 0.848 472 V CB 0.822 32.368 31.823 -0.463 0.000 0.998 472 V HN 0.729 nan 8.190 nan 0.000 0.424 473 F N 2.061 122.013 119.950 0.004 0.000 2.422 473 F HA 0.465 4.992 4.527 -0.001 0.000 0.333 473 F C 0.535 176.401 175.800 0.110 0.000 1.095 473 F CA -0.530 57.513 58.000 0.071 0.000 1.038 473 F CB 1.255 40.298 39.000 0.072 0.000 1.156 473 F HN 0.418 nan 8.300 nan 0.000 0.483 474 D N 3.365 123.936 120.400 0.285 0.000 2.411 474 D HA 0.221 4.861 4.640 -0.001 0.000 0.225 474 D C 1.104 177.413 176.300 0.014 0.000 1.156 474 D CA 0.104 54.228 54.000 0.206 0.000 0.874 474 D CB 0.526 41.442 40.800 0.193 0.000 1.034 474 D HN 0.494 nan 8.370 nan 0.000 0.502 475 I N 3.089 123.593 120.570 -0.110 0.000 2.264 475 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 475 I C 2.250 178.269 176.117 -0.164 0.000 1.111 475 I CA 0.974 62.146 61.300 -0.213 0.000 1.382 475 I CB 0.012 37.799 38.000 -0.355 0.000 1.060 475 I HN 0.326 nan 8.210 nan 0.000 0.418 476 K N 0.681 120.995 120.400 -0.143 0.000 2.209 476 K HA -0.101 4.219 4.320 -0.001 0.000 0.204 476 K C 2.004 178.548 176.600 -0.093 0.000 1.048 476 K CA 1.344 57.565 56.287 -0.111 0.000 0.940 476 K CB -0.148 32.290 32.500 -0.103 0.000 0.729 476 K HN 0.342 nan 8.250 nan 0.000 0.451 477 A N 0.658 123.434 122.820 -0.074 0.000 2.218 477 A HA 0.095 4.414 4.320 -0.001 0.000 0.209 477 A C 0.799 178.336 177.584 -0.079 0.000 1.168 477 A CA 0.008 52.013 52.037 -0.053 0.000 0.804 477 A CB -0.175 18.817 19.000 -0.014 0.000 0.834 477 A HN 0.144 nan 8.150 nan 0.000 0.482 478 M N 1.884 121.403 119.600 -0.134 0.000 2.246 478 M HA 0.161 4.641 4.480 -0.001 0.000 0.350 478 M C 0.705 176.901 176.300 -0.173 0.000 1.406 478 M CA 0.249 55.446 55.300 -0.171 0.000 1.089 478 M CB 0.540 32.966 32.600 -0.290 0.000 1.782 478 M HN 0.462 nan 8.290 nan 0.000 0.457 479 T N -0.577 113.937 114.554 -0.066 0.000 2.870 479 T HA 0.683 5.033 4.350 -0.001 0.000 0.277 479 T C 0.746 175.418 174.700 -0.048 0.000 1.000 479 T CA -0.575 61.492 62.100 -0.055 0.000 0.982 479 T CB 1.682 70.526 68.868 -0.041 0.000 1.249 479 T HN 0.709 nan 8.240 nan 0.000 0.589 480 G N 0.111 108.820 108.800 -0.152 0.000 3.805 480 G HA2 0.200 4.160 3.960 -0.001 0.000 0.290 480 G HA3 0.200 4.160 3.960 -0.001 0.000 0.290 480 G C 0.578 175.466 174.900 -0.020 0.000 1.077 480 G CA -0.011 44.929 45.100 -0.268 0.000 0.852 480 G HN 0.843 nan 8.290 nan 0.000 0.531 481 D N -0.215 120.190 120.400 0.008 0.000 2.378 481 D HA 0.096 4.736 4.640 -0.001 0.000 0.227 481 D C 1.840 178.183 176.300 0.072 0.000 1.012 481 D CA 0.556 54.578 54.000 0.037 0.000 0.905 481 D CB -0.407 40.405 40.800 0.020 0.000 0.895 481 D HN 0.445 nan 8.370 nan 0.000 0.532 482 G N 0.030 108.900 108.800 0.116 0.000 2.245 482 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.264 482 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.264 482 G C 0.575 175.545 174.900 0.116 0.000 0.985 482 G CA 0.865 46.044 45.100 0.131 0.000 0.625 482 G HN 0.892 nan 8.290 nan 0.000 0.536 483 S N 0.209 115.962 115.700 0.088 0.000 2.634 483 S HA 0.529 4.998 4.470 -0.001 0.000 0.261 483 S C -0.339 174.316 174.600 0.091 0.000 1.271 483 S CA -0.036 58.211 58.200 0.078 0.000 0.985 483 S CB 1.302 64.532 63.200 0.049 0.000 0.968 483 S HN 0.176 nan 8.310 nan 0.000 0.568 484 D N 2.647 123.104 120.400 0.095 0.000 2.280 484 D HA 0.422 5.061 4.640 -0.001 0.000 0.243 484 D C -2.031 174.296 176.300 0.045 0.000 1.129 484 D CA -1.218 52.852 54.000 0.117 0.000 0.848 484 D CB 0.807 41.729 40.800 0.204 0.000 1.107 484 D HN 0.433 nan 8.370 nan 0.000 0.471 485 P HA 0.085 nan 4.420 nan 0.000 0.271 485 P C -0.089 177.319 177.300 0.180 0.000 1.216 485 P CA -0.190 62.888 63.100 -0.037 0.000 0.776 485 P CB 1.443 32.995 31.700 -0.248 0.000 0.881 486 E N 1.214 121.465 120.200 0.086 0.000 2.371 486 E HA 0.399 4.749 4.350 -0.001 0.000 0.257 486 E C -0.323 176.254 176.600 -0.038 0.000 1.134 486 E CA -0.229 56.148 56.400 -0.039 0.000 0.919 486 E CB 0.340 29.965 29.700 -0.125 0.000 1.025 486 E HN 0.456 nan 8.360 nan 0.000 0.438 487 F N -1.336 118.450 119.950 -0.275 0.000 2.613 487 F HA 0.538 5.064 4.527 -0.001 0.000 0.310 487 F C -0.692 174.904 175.800 -0.341 0.000 1.085 487 F CA -1.418 56.249 58.000 -0.556 0.000 0.945 487 F CB 1.014 39.299 39.000 -1.193 0.000 1.298 487 F HN 0.122 nan 8.300 nan 0.000 0.455 488 K N 0.866 121.204 120.400 -0.104 0.000 2.130 488 K HA 0.587 4.906 4.320 -0.001 0.000 0.268 488 K C -1.057 175.535 176.600 -0.013 0.000 0.983 488 K CA -0.424 55.801 56.287 -0.104 0.000 0.893 488 K CB 1.485 33.903 32.500 -0.136 0.000 1.066 488 K HN 0.874 nan 8.250 nan 0.000 0.450 489 T N 4.846 119.383 114.554 -0.029 0.000 2.749 489 T HA 0.322 4.671 4.350 -0.001 0.000 0.287 489 T C -0.353 174.237 174.700 -0.185 0.000 0.970 489 T CA -0.608 61.462 62.100 -0.050 0.000 0.980 489 T CB 0.295 69.159 68.868 -0.007 0.000 0.924 489 T HN 0.395 nan 8.240 nan 0.000 0.456 490 L N 6.424 127.481 121.223 -0.276 0.000 2.264 490 L HA 0.366 4.705 4.340 -0.001 0.000 0.289 490 L C -1.784 174.674 176.870 -0.686 0.000 1.044 490 L CA -2.216 52.310 54.840 -0.523 0.000 0.807 490 L CB 1.218 43.018 42.059 -0.431 0.000 1.192 490 L HN 0.362 nan 8.230 nan 0.000 0.425 491 P HA 0.082 nan 4.420 nan 0.000 0.225 491 P C 0.994 177.759 177.300 -0.893 0.000 1.813 491 P CA -0.323 62.327 63.100 -0.751 0.000 1.013 491 P CB 0.290 31.621 31.700 -0.615 0.000 1.961 492 I N 1.633 121.810 120.570 -0.655 0.000 2.118 492 I HA -0.265 3.905 4.170 -0.001 0.000 0.241 492 I C 2.383 178.421 176.117 -0.131 0.000 1.070 492 I CA 1.766 62.859 61.300 -0.344 0.000 1.327 492 I CB -1.976 35.848 38.000 -0.294 0.000 1.034 492 I HN 0.160 nan 8.210 nan 0.000 0.405 493 A N 0.099 122.836 122.820 -0.139 0.000 1.933 493 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 493 A C 2.389 179.950 177.584 -0.039 0.000 1.175 493 A CA 1.810 53.811 52.037 -0.059 0.000 0.628 493 A CB -0.701 18.262 19.000 -0.061 0.000 0.814 493 A HN 0.542 nan 8.150 nan 0.000 0.444 494 E N -1.243 118.902 120.200 -0.092 0.000 2.077 494 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 494 E C 1.705 178.364 176.600 0.099 0.000 0.989 494 E CA 1.247 57.624 56.400 -0.038 0.000 0.800 494 E CB -0.195 29.442 29.700 -0.106 0.000 0.746 494 E HN 0.773 nan 8.360 nan 0.000 0.452 495 W N 0.301 121.560 121.300 -0.068 0.000 2.374 495 W HA 0.001 4.661 4.660 -0.001 0.000 0.288 495 W C 2.262 178.726 176.519 -0.093 0.000 1.218 495 W CA 0.993 58.291 57.345 -0.079 0.000 1.245 495 W CB -0.862 28.547 29.460 -0.085 0.000 1.126 495 W HN 0.191 nan 8.180 nan 0.000 0.545 496 A N -0.269 122.633 122.820 0.137 0.000 2.119 496 A HA 0.307 4.626 4.320 -0.001 0.000 0.217 496 A C 1.771 179.357 177.584 0.004 0.000 1.153 496 A CA 1.156 53.213 52.037 0.033 0.000 0.692 496 A CB -0.969 18.043 19.000 0.021 0.000 0.799 496 A HN 0.513 nan 8.150 nan 0.000 0.458 497 G N -0.332 108.481 108.800 0.021 0.000 2.350 497 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.298 497 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.298 497 G C -0.144 174.751 174.900 -0.008 0.000 1.037 497 G CA 0.530 45.632 45.100 0.003 0.000 1.074 497 G HN 0.521 nan 8.290 nan 0.000 0.511 498 I N 0.670 121.237 120.570 -0.005 0.000 2.354 498 I HA 0.312 4.482 4.170 -0.001 0.000 0.292 498 I C 1.764 177.875 176.117 -0.010 0.000 0.989 498 I CA -0.260 61.035 61.300 -0.007 0.000 1.188 498 I CB 1.617 39.617 38.000 -0.001 0.000 1.342 498 I HN 0.359 nan 8.210 nan 0.000 0.457 499 T N 1.721 116.269 114.554 -0.011 0.000 2.755 499 T HA -0.028 4.322 4.350 -0.001 0.000 0.251 499 T C 0.812 175.503 174.700 -0.015 0.000 1.044 499 T CA 0.248 62.340 62.100 -0.013 0.000 1.154 499 T CB -0.143 68.718 68.868 -0.012 0.000 0.866 499 T HN 0.621 nan 8.240 nan 0.000 0.416 500 E N 3.007 123.199 120.200 -0.013 0.000 2.383 500 E HA 0.417 4.766 4.350 -0.001 0.000 0.264 500 E C 0.807 177.394 176.600 -0.022 0.000 1.050 500 E CA 0.221 56.611 56.400 -0.016 0.000 0.896 500 E CB 0.077 29.770 29.700 -0.012 0.000 0.982 500 E HN 0.912 nan 8.360 nan 0.000 0.424 501 G N 2.111 110.894 108.800 -0.029 0.000 2.877 501 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.279 501 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.279 501 G C -0.535 174.337 174.900 -0.047 0.000 1.431 501 G CA 0.193 45.268 45.100 -0.041 0.000 0.883 501 G HN 0.757 nan 8.290 nan 0.000 0.547 502 Q N 0.870 120.631 119.800 -0.065 0.000 2.706 502 Q HA 0.387 4.726 4.340 -0.001 0.000 0.250 502 Q C -1.967 173.983 176.000 -0.083 0.000 1.120 502 Q CA -1.788 53.974 55.803 -0.068 0.000 0.972 502 Q CB 0.891 29.584 28.738 -0.075 0.000 1.173 502 Q HN 0.567 nan 8.270 nan 0.000 0.522 503 P HA 0.039 nan 4.420 nan 0.000 0.269 503 P C -0.902 176.380 177.300 -0.030 0.000 1.209 503 P CA 0.172 63.245 63.100 -0.045 0.000 0.776 503 P CB 0.836 32.537 31.700 0.003 0.000 0.876 504 R N 1.265 121.760 120.500 -0.009 0.000 2.460 504 R HA 0.502 4.842 4.340 -0.001 0.000 0.303 504 R C -0.495 175.915 176.300 0.182 0.000 0.968 504 R CA -1.170 54.962 56.100 0.052 0.000 0.889 504 R CB 1.590 31.898 30.300 0.014 0.000 1.123 504 R HN 0.264 nan 8.270 nan 0.000 0.455 505 V N 3.519 123.510 119.914 0.128 0.000 2.546 505 V HA 0.332 4.451 4.120 -0.001 0.000 0.284 505 V C -0.113 176.123 176.094 0.236 0.000 1.050 505 V CA -0.309 62.080 62.300 0.149 0.000 0.981 505 V CB 1.514 33.341 31.823 0.006 0.000 0.990 505 V HN 0.499 nan 8.190 nan 0.000 0.474 506 V N 5.329 125.425 119.914 0.304 0.000 2.932 506 V HA 0.521 4.641 4.120 -0.001 0.000 0.307 506 V C -0.553 175.714 176.094 0.288 0.000 1.147 506 V CA -0.352 62.157 62.300 0.348 0.000 0.951 506 V CB 1.764 33.811 31.823 0.374 0.000 1.031 506 V HN 1.066 nan 8.190 nan 0.000 0.426 507 Q N 3.066 123.065 119.800 0.331 0.000 2.779 507 Q HA -0.134 4.205 4.340 -0.001 0.000 0.160 507 Q C -0.088 175.858 176.000 -0.092 0.000 1.477 507 Q CA 0.856 56.651 55.803 -0.014 0.000 0.547 507 Q CB -0.842 27.512 28.738 -0.641 0.000 0.695 507 Q HN 1.476 nan 8.270 nan 0.000 0.316 508 G N 3.060 111.806 108.800 -0.090 0.000 2.467 508 G HA2 0.412 4.372 3.960 -0.001 0.000 0.257 508 G HA3 0.412 4.372 3.960 -0.001 0.000 0.257 508 G C -0.650 174.001 174.900 -0.415 0.000 1.227 508 G CA 0.118 44.803 45.100 -0.693 0.000 0.835 508 G HN 0.548 nan 8.290 nan 0.000 0.556 509 E N 0.714 120.635 120.200 -0.465 0.000 2.291 509 E HA 0.495 4.844 4.350 -0.001 0.000 0.276 509 E C -1.372 175.141 176.600 -0.145 0.000 0.896 509 E CA -0.695 55.589 56.400 -0.193 0.000 0.774 509 E CB 0.893 30.465 29.700 -0.213 0.000 1.227 509 E HN 0.237 nan 8.360 nan 0.000 0.413 510 F N 2.860 122.773 119.950 -0.062 0.000 2.370 510 F HA 0.355 4.881 4.527 -0.001 0.000 0.324 510 F C 1.320 177.095 175.800 -0.042 0.000 1.116 510 F CA -0.351 57.641 58.000 -0.013 0.000 1.123 510 F CB 0.626 39.622 39.000 -0.006 0.000 1.238 510 F HN 0.533 nan 8.300 nan 0.000 0.536 511 N N 1.152 120.025 118.700 0.288 0.000 2.364 511 N HA 0.068 4.808 4.740 -0.001 0.000 0.264 511 N C 0.667 176.215 175.510 0.063 0.000 1.263 511 N CA -0.511 52.663 53.050 0.207 0.000 0.959 511 N CB 0.248 38.952 38.487 0.361 0.000 1.204 511 N HN 0.668 nan 8.380 nan 0.000 0.550 512 K N -0.825 119.594 120.400 0.032 0.000 2.103 512 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 512 K C 0.160 176.744 176.600 -0.026 0.000 1.048 512 K CA 1.562 57.857 56.287 0.013 0.000 0.930 512 K CB -0.112 32.340 32.500 -0.080 0.000 0.716 512 K HN 0.460 nan 8.250 nan 0.000 0.444 513 D N -0.557 119.821 120.400 -0.036 0.000 2.347 513 D HA 0.016 4.655 4.640 -0.001 0.000 0.215 513 D C 0.839 177.051 176.300 -0.147 0.000 0.976 513 D CA 1.099 55.074 54.000 -0.042 0.000 0.884 513 D CB 0.237 41.038 40.800 0.002 0.000 0.915 513 D HN 0.528 nan 8.370 nan 0.000 0.526 514 G N 0.982 109.562 108.800 -0.366 0.000 2.221 514 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.265 514 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.265 514 G C 1.041 175.945 174.900 0.007 0.000 1.041 514 G CA 1.103 45.787 45.100 -0.695 0.000 0.807 514 G HN 0.417 nan 8.290 nan 0.000 0.502 515 T N -3.587 111.046 114.554 0.130 0.000 3.022 515 T HA 0.483 4.832 4.350 -0.001 0.000 0.250 515 T C 0.502 175.346 174.700 0.241 0.000 1.060 515 T CA 0.845 63.060 62.100 0.191 0.000 1.013 515 T CB 0.863 69.811 68.868 0.133 0.000 0.982 515 T HN 0.535 nan 8.240 nan 0.000 0.508 516 E N 0.145 120.503 120.200 0.263 0.000 2.356 516 E HA 0.631 4.981 4.350 -0.001 0.000 0.275 516 E C -1.990 174.640 176.600 0.050 0.000 0.904 516 E CA -0.962 55.557 56.400 0.199 0.000 0.757 516 E CB 3.304 33.170 29.700 0.276 0.000 1.232 516 E HN 0.057 nan 8.360 nan 0.000 0.442 517 V N 2.594 122.388 119.914 -0.199 0.000 2.588 517 V HA 0.546 4.666 4.120 -0.001 0.000 0.304 517 V C -1.678 174.263 176.094 -0.255 0.000 1.042 517 V CA -0.474 61.452 62.300 -0.624 0.000 0.877 517 V CB 0.807 31.683 31.823 -1.579 0.000 0.996 517 V HN 0.591 nan 8.190 nan 0.000 0.425 518 W N 5.441 126.363 121.300 -0.630 0.000 2.512 518 W HA 0.777 5.436 4.660 -0.001 0.000 0.335 518 W C -0.686 175.380 176.519 -0.755 0.000 1.088 518 W CA -1.097 55.950 57.345 -0.496 0.000 1.236 518 W CB 1.128 30.369 29.460 -0.365 0.000 1.307 518 W HN 0.392 nan 8.180 nan 0.000 0.567 519 F N 0.664 120.660 119.950 0.076 0.000 2.588 519 F HA 0.442 4.968 4.527 -0.001 0.000 0.310 519 F C 0.257 176.078 175.800 0.036 0.000 1.082 519 F CA -1.112 56.907 58.000 0.032 0.000 0.929 519 F CB 1.752 40.762 39.000 0.017 0.000 1.254 519 F HN -0.038 nan 8.300 nan 0.000 0.455 520 S N 1.351 117.184 115.700 0.221 0.000 2.499 520 S HA 0.524 4.993 4.470 -0.001 0.000 0.279 520 S C -0.549 174.173 174.600 0.204 0.000 1.219 520 S CA -0.668 57.626 58.200 0.156 0.000 1.062 520 S CB 1.383 64.629 63.200 0.077 0.000 0.978 520 S HN 0.329 nan 8.310 nan 0.000 0.489 521 V N 4.509 124.525 119.914 0.171 0.000 2.270 521 V HA 0.178 4.297 4.120 -0.001 0.000 0.263 521 V C -0.653 175.583 176.094 0.236 0.000 1.066 521 V CA -0.677 61.722 62.300 0.165 0.000 0.857 521 V CB -0.210 31.668 31.823 0.091 0.000 1.099 521 V HN 0.893 nan 8.190 nan 0.000 0.476 522 W N 6.346 127.681 121.300 0.059 0.000 2.481 522 W HA 0.448 5.108 4.660 -0.001 0.000 0.320 522 W C -0.079 176.478 176.519 0.063 0.000 1.209 522 W CA -0.540 56.847 57.345 0.070 0.000 1.400 522 W CB 0.330 29.849 29.460 0.100 0.000 1.361 522 W HN 0.439 nan 8.180 nan 0.000 0.456 523 N N 2.601 121.405 118.700 0.174 0.000 2.619 523 N HA 0.605 5.345 4.740 -0.001 0.000 0.294 523 N C 0.069 175.590 175.510 0.019 0.000 1.279 523 N CA -0.333 52.712 53.050 -0.009 0.000 0.867 523 N CB 1.521 40.026 38.487 0.031 0.000 1.329 523 N HN 0.478 nan 8.380 nan 0.000 0.557 524 G N -0.218 108.570 108.800 -0.020 0.000 2.699 524 G HA2 0.059 4.018 3.960 -0.001 0.000 0.246 524 G HA3 0.059 4.018 3.960 -0.001 0.000 0.246 524 G C 0.957 175.914 174.900 0.095 0.000 1.219 524 G CA -0.008 45.115 45.100 0.038 0.000 0.866 524 G HN 0.737 nan 8.290 nan 0.000 0.572 525 K N -0.988 119.480 120.400 0.114 0.000 2.280 525 K HA -0.030 4.289 4.320 -0.001 0.000 0.202 525 K C 0.271 176.910 176.600 0.064 0.000 1.047 525 K CA 1.540 57.886 56.287 0.099 0.000 0.942 525 K CB 0.278 32.834 32.500 0.093 0.000 0.739 525 K HN 0.256 nan 8.250 nan 0.000 0.457 526 D N 0.923 121.353 120.400 0.051 0.000 2.463 526 D HA 0.131 4.770 4.640 -0.001 0.000 0.224 526 D C -0.316 176.000 176.300 0.027 0.000 1.174 526 D CA 0.128 54.149 54.000 0.035 0.000 0.829 526 D CB 0.558 41.375 40.800 0.029 0.000 0.993 526 D HN 0.356 nan 8.370 nan 0.000 0.497 527 Q N 0.004 119.823 119.800 0.033 0.000 2.552 527 Q HA 0.349 4.688 4.340 -0.001 0.000 0.289 527 Q C -0.487 175.532 176.000 0.033 0.000 1.097 527 Q CA -0.840 54.977 55.803 0.024 0.000 0.812 527 Q CB 2.306 31.052 28.738 0.012 0.000 1.460 527 Q HN -0.049 nan 8.270 nan 0.000 0.452 528 E N 0.595 120.809 120.200 0.024 0.000 2.229 528 E HA 0.310 4.660 4.350 -0.001 0.000 0.283 528 E C -1.006 175.617 176.600 0.039 0.000 1.030 528 E CA 0.020 56.435 56.400 0.026 0.000 0.836 528 E CB 0.895 30.601 29.700 0.011 0.000 1.068 528 E HN 0.439 nan 8.360 nan 0.000 0.401 529 S N 1.533 117.265 115.700 0.054 0.000 2.786 529 S HA 0.947 5.416 4.470 -0.001 0.000 0.307 529 S C -1.030 173.597 174.600 0.045 0.000 1.121 529 S CA -0.375 57.871 58.200 0.077 0.000 0.975 529 S CB 1.800 65.078 63.200 0.131 0.000 1.220 529 S HN 0.731 nan 8.310 nan 0.000 0.550 530 A N 0.294 123.144 122.820 0.050 0.000 2.566 530 A HA 0.680 5.000 4.320 -0.001 0.000 0.290 530 A C -2.248 175.341 177.584 0.009 0.000 1.071 530 A CA -0.684 51.356 52.037 0.005 0.000 0.658 530 A CB 0.609 19.594 19.000 -0.025 0.000 1.285 530 A HN 0.596 nan 8.150 nan 0.000 0.427 531 L N 0.851 122.041 121.223 -0.055 0.000 2.341 531 L HA 0.655 4.995 4.340 -0.001 0.000 0.278 531 L C -0.952 175.812 176.870 -0.176 0.000 1.005 531 L CA -1.065 53.730 54.840 -0.075 0.000 0.818 531 L CB 1.839 43.835 42.059 -0.106 0.000 1.259 531 L HN 0.460 nan 8.230 nan 0.000 0.418 532 V N 3.932 123.789 119.914 -0.095 0.000 2.417 532 V HA 0.367 4.487 4.120 -0.001 0.000 0.291 532 V C -0.045 175.936 176.094 -0.187 0.000 1.024 532 V CA -0.618 61.620 62.300 -0.103 0.000 0.861 532 V CB 2.246 34.130 31.823 0.103 0.000 0.985 532 V HN 0.416 nan 8.190 nan 0.000 0.436 533 V N 6.143 125.817 119.914 -0.400 0.000 2.350 533 V HA 0.423 4.543 4.120 -0.001 0.000 0.276 533 V C -0.026 175.951 176.094 -0.195 0.000 1.028 533 V CA -0.505 61.500 62.300 -0.491 0.000 0.860 533 V CB 1.646 32.919 31.823 -0.916 0.000 0.990 533 V HN 0.603 nan 8.190 nan 0.000 0.453 534 V N 3.615 123.514 119.914 -0.025 0.000 2.472 534 V HA 0.338 4.457 4.120 -0.001 0.000 0.290 534 V C 0.083 176.214 176.094 0.063 0.000 1.037 534 V CA -0.642 61.707 62.300 0.081 0.000 0.908 534 V CB 1.940 33.938 31.823 0.292 0.000 0.985 534 V HN 0.875 nan 8.190 nan 0.000 0.454 535 D N 2.881 123.316 120.400 0.058 0.000 2.338 535 D HA 0.027 4.667 4.640 -0.001 0.000 0.255 535 D C 0.812 177.224 176.300 0.185 0.000 1.237 535 D CA 0.078 54.136 54.000 0.097 0.000 0.883 535 D CB 1.393 42.222 40.800 0.048 0.000 1.087 535 D HN 0.740 nan 8.370 nan 0.000 0.485 536 D N 3.079 123.631 120.400 0.254 0.000 2.178 536 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 536 D C 1.426 177.990 176.300 0.439 0.000 0.980 536 D CA 1.083 55.336 54.000 0.422 0.000 0.842 536 D CB 0.446 41.558 40.800 0.520 0.000 0.948 536 D HN 0.151 nan 8.370 nan 0.000 0.472 537 K N -0.636 119.949 120.400 0.307 0.000 2.155 537 K HA -0.017 4.302 4.320 -0.001 0.000 0.203 537 K C 2.103 178.854 176.600 0.253 0.000 1.052 537 K CA 1.522 57.981 56.287 0.285 0.000 0.948 537 K CB -0.382 32.227 32.500 0.181 0.000 0.728 537 K HN 0.428 nan 8.250 nan 0.000 0.448 538 T N -2.342 112.315 114.554 0.172 0.000 3.001 538 T HA 0.206 4.556 4.350 -0.001 0.000 0.251 538 T C 0.920 175.663 174.700 0.071 0.000 1.040 538 T CA -0.223 61.941 62.100 0.107 0.000 0.985 538 T CB 0.006 68.911 68.868 0.062 0.000 1.011 538 T HN 0.166 nan 8.240 nan 0.000 0.509 539 L N 0.584 121.860 121.223 0.089 0.000 3.865 539 L HA -0.174 4.166 4.340 -0.001 0.000 0.408 539 L C -0.319 176.656 176.870 0.175 0.000 1.209 539 L CA 0.481 55.378 54.840 0.096 0.000 0.940 539 L CB -2.018 39.990 42.059 -0.085 0.000 1.971 539 L HN 0.527 nan 8.230 nan 0.000 0.899 540 E N -0.013 120.222 120.200 0.060 0.000 2.235 540 E HA 0.558 4.908 4.350 -0.001 0.000 0.265 540 E C -0.313 176.052 176.600 -0.391 0.000 0.940 540 E CA -1.287 55.031 56.400 -0.138 0.000 0.819 540 E CB 2.254 31.874 29.700 -0.133 0.000 1.206 540 E HN 0.089 nan 8.360 nan 0.000 0.409 541 L N 2.216 122.842 121.223 -0.996 0.000 2.499 541 L HA 0.013 4.352 4.340 -0.001 0.000 0.273 541 L C 0.685 177.281 176.870 -0.458 0.000 1.195 541 L CA 0.814 55.086 54.840 -0.946 0.000 0.882 541 L CB 0.533 41.786 42.059 -1.344 0.000 1.133 541 L HN 0.505 nan 8.230 nan 0.000 0.483 542 K N 3.012 123.224 120.400 -0.313 0.000 2.273 542 K HA 0.175 4.494 4.320 -0.001 0.000 0.206 542 K C -0.478 175.991 176.600 -0.218 0.000 1.072 542 K CA 0.650 56.809 56.287 -0.213 0.000 0.953 542 K CB 0.064 32.474 32.500 -0.149 0.000 1.043 542 K HN 0.836 nan 8.250 nan 0.000 0.477 543 H N -1.307 117.476 119.070 -0.479 0.000 3.079 543 H HA 0.514 5.069 4.556 -0.001 0.000 0.356 543 H C -1.968 173.048 175.328 -0.520 0.000 1.221 543 H CA -0.833 54.883 56.048 -0.553 0.000 1.185 543 H CB 1.701 30.889 29.762 -0.956 0.000 1.882 543 H HN -0.137 nan 8.280 nan 0.000 0.543 544 V N 5.846 125.191 119.914 -0.948 0.000 2.409 544 V HA 0.333 4.453 4.120 -0.001 0.000 0.291 544 V C 0.062 175.730 176.094 -0.710 0.000 1.020 544 V CA -0.592 61.331 62.300 -0.628 0.000 0.848 544 V CB 1.264 32.862 31.823 -0.375 0.000 0.990 544 V HN 0.608 nan 8.190 nan 0.000 0.430 545 I N 5.369 125.681 120.570 -0.430 0.000 2.304 545 I HA 0.437 4.606 4.170 -0.001 0.000 0.291 545 I C 0.112 176.141 176.117 -0.147 0.000 1.018 545 I CA -0.157 61.000 61.300 -0.238 0.000 1.260 545 I CB 0.761 38.652 38.000 -0.181 0.000 1.390 545 I HN 0.510 nan 8.210 nan 0.000 0.475 546 K N 5.217 125.551 120.400 -0.110 0.000 2.422 546 K HA 0.532 4.851 4.320 -0.001 0.000 0.251 546 K C -1.379 175.202 176.600 -0.031 0.000 0.933 546 K CA -0.839 55.410 56.287 -0.064 0.000 0.798 546 K CB 2.552 35.008 32.500 -0.073 0.000 1.238 546 K HN 0.481 nan 8.250 nan 0.000 0.428 547 D N 1.296 121.689 120.400 -0.011 0.000 2.745 547 D HA -0.035 4.604 4.640 -0.001 0.000 0.221 547 D C 0.075 176.381 176.300 0.009 0.000 1.237 547 D CA -0.211 53.790 54.000 0.001 0.000 0.781 547 D CB 1.977 42.782 40.800 0.009 0.000 1.575 547 D HN 0.592 nan 8.370 nan 0.000 0.482 548 E N 2.131 122.336 120.200 0.009 0.000 2.209 548 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 548 E C 1.173 177.784 176.600 0.019 0.000 0.993 548 E CA 1.040 57.448 56.400 0.014 0.000 0.819 548 E CB 0.259 29.966 29.700 0.012 0.000 0.745 548 E HN 0.422 nan 8.360 nan 0.000 0.477 549 R N -0.189 120.323 120.500 0.020 0.000 2.193 549 R HA 0.009 4.348 4.340 -0.001 0.000 0.213 549 R C 1.182 177.500 176.300 0.030 0.000 1.055 549 R CA -0.009 56.106 56.100 0.024 0.000 0.995 549 R CB -0.139 30.176 30.300 0.025 0.000 0.893 549 R HN 0.005 nan 8.270 nan 0.000 0.459 550 L N 2.219 123.461 121.223 0.031 0.000 2.376 550 L HA 0.077 4.417 4.340 -0.001 0.000 0.250 550 L C -0.752 176.149 176.870 0.051 0.000 1.335 550 L CA 0.193 55.056 54.840 0.039 0.000 1.214 550 L CB 0.257 42.335 42.059 0.033 0.000 1.395 550 L HN -0.201 nan 8.230 nan 0.000 0.424 551 V N 2.636 122.580 119.914 0.051 0.000 2.432 551 V HA 0.220 4.340 4.120 -0.001 0.000 0.275 551 V C 0.941 177.091 176.094 0.093 0.000 1.043 551 V CA 0.036 62.377 62.300 0.068 0.000 0.925 551 V CB 0.946 32.799 31.823 0.050 0.000 0.985 551 V HN 0.833 nan 8.190 nan 0.000 0.466 552 T N 3.851 118.502 114.554 0.162 0.000 3.549 552 T HA -0.119 4.231 4.350 -0.001 0.000 0.398 552 T C -1.614 173.147 174.700 0.102 0.000 0.766 552 T CA 0.056 62.314 62.100 0.264 0.000 2.007 552 T CB -1.797 67.247 68.868 0.293 0.000 1.727 552 T HN 0.597 nan 8.240 nan 0.000 0.693 553 P HA 0.241 nan 4.420 nan 0.000 0.271 553 P C 0.945 178.145 177.300 -0.166 0.000 1.220 553 P CA 0.216 63.307 63.100 -0.015 0.000 0.768 553 P CB 1.558 33.284 31.700 0.043 0.000 0.848 554 T N 0.744 115.138 114.554 -0.267 0.000 2.964 554 T HA 0.352 4.702 4.350 -0.001 0.000 0.161 554 T C 1.004 175.524 174.700 -0.300 0.000 0.859 554 T CA 0.122 61.964 62.100 -0.430 0.000 1.015 554 T CB -0.792 67.662 68.868 -0.690 0.000 2.138 554 T HN 0.331 nan 8.240 nan 0.000 0.367 555 G N 2.204 110.828 108.800 -0.293 0.000 2.380 555 G HA2 0.474 4.434 3.960 -0.001 0.000 0.242 555 G HA3 0.474 4.434 3.960 -0.001 0.000 0.242 555 G C -0.920 173.736 174.900 -0.407 0.000 1.298 555 G CA -0.339 44.548 45.100 -0.355 0.000 0.878 555 G HN 0.659 nan 8.290 nan 0.000 0.542 556 K N 0.925 120.856 120.400 -0.780 0.000 2.397 556 K HA 0.506 4.825 4.320 -0.001 0.000 0.253 556 K C -1.536 174.462 176.600 -1.004 0.000 0.932 556 K CA -0.496 55.478 56.287 -0.523 0.000 0.795 556 K CB 2.306 34.689 32.500 -0.195 0.000 1.159 556 K HN 0.375 nan 8.250 nan 0.000 0.424 557 F N 1.447 121.355 119.950 -0.070 0.000 2.612 557 F HA 0.243 4.770 4.527 -0.001 0.000 0.332 557 F C 0.215 175.826 175.800 -0.315 0.000 1.167 557 F CA -0.963 56.945 58.000 -0.154 0.000 0.970 557 F CB 1.420 40.370 39.000 -0.084 0.000 1.234 557 F HN 0.450 nan 8.300 nan 0.000 0.453 558 N N 2.418 120.843 118.700 -0.459 0.000 2.497 558 N HA 0.093 4.832 4.740 -0.001 0.000 0.268 558 N C 0.974 176.349 175.510 -0.225 0.000 1.171 558 N CA -0.012 52.586 53.050 -0.755 0.000 0.948 558 N CB 1.565 39.480 38.487 -0.952 0.000 1.069 558 N HN 0.476 nan 8.380 nan 0.000 0.460 559 V N 4.518 124.350 119.914 -0.136 0.000 2.252 559 V HA -0.282 3.838 4.120 -0.001 0.000 0.249 559 V C 1.793 177.920 176.094 0.056 0.000 1.056 559 V CA 1.777 64.086 62.300 0.015 0.000 1.022 559 V CB -1.051 30.814 31.823 0.070 0.000 0.641 559 V HN 0.744 nan 8.190 nan 0.000 0.445 560 Y N 1.600 121.885 120.300 -0.025 0.000 2.114 560 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 560 Y C 2.558 178.490 175.900 0.053 0.000 1.143 560 Y CA 2.072 60.188 58.100 0.026 0.000 1.135 560 Y CB -0.303 38.177 38.460 0.033 0.000 0.980 560 Y HN 0.298 nan 8.280 nan 0.000 0.499 561 N N -0.864 117.924 118.700 0.146 0.000 2.289 561 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 561 N C 1.642 177.215 175.510 0.104 0.000 1.016 561 N CA 1.754 54.886 53.050 0.137 0.000 0.872 561 N CB -0.521 38.087 38.487 0.203 0.000 0.973 561 N HN 0.394 nan 8.380 nan 0.000 0.433 562 T N 1.568 116.169 114.554 0.079 0.000 2.852 562 T HA -0.017 4.332 4.350 -0.001 0.000 0.256 562 T C 2.039 176.768 174.700 0.048 0.000 1.038 562 T CA 0.963 63.130 62.100 0.110 0.000 1.141 562 T CB -0.096 68.837 68.868 0.108 0.000 0.869 562 T HN 0.390 nan 8.240 nan 0.000 0.439 563 M N 2.058 121.648 119.600 -0.016 0.000 2.296 563 M HA -0.014 4.466 4.480 -0.001 0.000 0.265 563 M C 1.949 178.208 176.300 -0.068 0.000 1.064 563 M CA 1.786 57.063 55.300 -0.039 0.000 1.109 563 M CB -0.876 31.695 32.600 -0.049 0.000 1.396 563 M HN 0.191 nan 8.290 nan 0.000 0.430 564 T N -4.117 110.346 114.554 -0.151 0.000 3.069 564 T HA 0.173 4.522 4.350 -0.001 0.000 0.252 564 T C -0.013 174.693 174.700 0.009 0.000 1.053 564 T CA -0.003 62.029 62.100 -0.112 0.000 0.964 564 T CB -0.290 68.358 68.868 -0.367 0.000 1.005 564 T HN 0.476 nan 8.240 nan 0.000 0.532 565 D N 1.295 121.715 120.400 0.034 0.000 2.699 565 D HA -0.109 4.531 4.640 -0.001 0.000 0.239 565 D C -0.721 175.467 176.300 -0.186 0.000 1.136 565 D CA 0.897 54.905 54.000 0.014 0.000 0.668 565 D CB -1.899 38.790 40.800 -0.184 0.000 1.060 565 D HN 0.428 nan 8.370 nan 0.000 0.429 566 T N 1.248 115.781 114.554 -0.035 0.000 2.811 566 T HA 0.501 4.850 4.350 -0.001 0.000 0.309 566 T C -0.055 174.665 174.700 0.034 0.000 1.005 566 T CA -0.445 61.603 62.100 -0.086 0.000 0.955 566 T CB 0.293 69.154 68.868 -0.012 0.000 0.970 566 T HN 0.261 nan 8.240 nan 0.000 0.496 567 Y N 0.000 120.371 120.300 0.119 0.000 2.660 567 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 567 Y CA 0.000 58.186 58.100 0.144 0.000 1.940 567 Y CB 0.000 38.583 38.460 0.204 0.000 1.050 567 Y HN 0.000 nan 8.280 nan 0.000 0.758