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 1h7t_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKAVIVIPAR YGSSRLPGKP LLDIVGKPMI QHVYERALQV AGVAEVWVAT DATA SEQUENCE DDPRVEQAVQ AFGGKAIMTR NDHESGTDRL VEVMHKVEAD IYINLQGDEP DATA SEQUENCE MIRPRDVETL LQGMRDDPAL PVATLCHAIS AAEAAEPSTV KVVVNTRQDA DATA SEQUENCE LYFSRSPIPY PRNAEKARYL KHVGIYAYRR DVLQNYSQLP ESMPEQAESL DATA SEQUENCE EQLRLMNAGI NIRTFEVAAT GPGVDTPACL EKVRALMAQE L 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 K N 2.689 123.065 120.400 -0.040 0.000 2.339 2 K HA 0.662 4.982 4.320 -0.000 0.000 0.286 2 K C -0.193 176.347 176.600 -0.100 0.000 1.050 2 K CA 0.088 56.341 56.287 -0.058 0.000 0.956 2 K CB 0.633 33.101 32.500 -0.054 0.000 0.990 2 K HN 0.540 nan 8.250 nan 0.000 0.475 3 A N 3.711 126.479 122.820 -0.087 0.000 2.355 3 A HA 0.586 4.905 4.320 -0.000 0.000 0.317 3 A C -0.997 176.536 177.584 -0.084 0.000 1.094 3 A CA -0.756 51.217 52.037 -0.107 0.000 0.764 3 A CB 1.359 20.321 19.000 -0.062 0.000 1.230 3 A HN 0.584 nan 8.150 nan 0.000 0.448 4 V N 0.143 119.992 119.914 -0.108 0.000 2.876 4 V HA 0.779 4.899 4.120 -0.000 0.000 0.312 4 V C -0.669 175.462 176.094 0.062 0.000 1.085 4 V CA -0.821 61.480 62.300 0.001 0.000 0.945 4 V CB 1.603 33.454 31.823 0.046 0.000 1.017 4 V HN 0.724 nan 8.190 nan 0.000 0.428 5 I N 3.254 123.886 120.570 0.103 0.000 2.336 5 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 5 I C -0.645 175.583 176.117 0.184 0.000 0.991 5 I CA -0.825 60.541 61.300 0.110 0.000 1.227 5 I CB 1.950 39.970 38.000 0.034 0.000 1.366 5 I HN 0.473 nan 8.210 nan 0.000 0.466 6 V N 7.684 127.712 119.914 0.189 0.000 2.495 6 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 6 V C -0.138 176.051 176.094 0.158 0.000 1.031 6 V CA -0.504 61.917 62.300 0.201 0.000 0.871 6 V CB 2.109 34.028 31.823 0.161 0.000 0.988 6 V HN 0.460 nan 8.190 nan 0.000 0.432 7 I N 6.323 126.998 120.570 0.174 0.000 2.420 7 I HA 0.363 4.533 4.170 -0.000 0.000 0.282 7 I C -2.633 173.564 176.117 0.134 0.000 1.019 7 I CA -1.913 59.477 61.300 0.150 0.000 1.130 7 I CB 2.112 40.220 38.000 0.179 0.000 1.262 7 I HN 0.405 nan 8.210 nan 0.000 0.454 8 P HA 0.184 nan 4.420 nan 0.000 0.276 8 P C -0.648 176.702 177.300 0.084 0.000 1.253 8 P CA -0.140 63.002 63.100 0.069 0.000 0.766 8 P CB 0.956 32.677 31.700 0.035 0.000 0.845 9 A N 4.096 126.972 122.820 0.094 0.000 3.082 9 A HA 0.342 4.662 4.320 -0.000 0.000 0.328 9 A C 0.267 177.913 177.584 0.103 0.000 1.089 9 A CA -0.723 51.373 52.037 0.099 0.000 0.802 9 A CB 0.252 19.325 19.000 0.122 0.000 1.138 9 A HN 0.557 nan 8.150 nan 0.000 0.474 10 R N -0.043 120.511 120.500 0.090 0.000 2.582 10 R HA 0.351 4.691 4.340 -0.000 0.000 0.271 10 R C 0.461 176.835 176.300 0.122 0.000 1.078 10 R CA -0.389 55.778 56.100 0.112 0.000 1.127 10 R CB 0.509 30.866 30.300 0.094 0.000 1.038 10 R HN 0.464 nan 8.270 nan 0.000 0.500 11 Y N 2.011 122.336 120.300 0.043 0.000 2.163 11 Y HA 0.067 4.617 4.550 -0.000 0.000 0.288 11 Y C 1.244 177.165 175.900 0.034 0.000 1.136 11 Y CA 1.806 59.929 58.100 0.038 0.000 1.147 11 Y CB -0.376 38.103 38.460 0.033 0.000 0.987 11 Y HN 0.874 nan 8.280 nan 0.000 0.509 12 G N 0.014 108.891 108.800 0.128 0.000 2.594 12 G HA2 0.347 4.307 3.960 -0.000 0.000 0.243 12 G HA3 0.347 4.307 3.960 -0.000 0.000 0.243 12 G C -1.097 173.797 174.900 -0.009 0.000 1.229 12 G CA 0.328 45.460 45.100 0.054 0.000 0.843 12 G HN 0.283 nan 8.290 nan 0.000 0.578 13 S N -1.262 114.430 115.700 -0.015 0.000 2.583 13 S HA 0.304 4.774 4.470 -0.000 0.000 0.294 13 S C 1.003 175.600 174.600 -0.005 0.000 1.121 13 S CA 0.271 58.462 58.200 -0.015 0.000 0.910 13 S CB 0.809 63.984 63.200 -0.041 0.000 1.102 13 S HN 1.375 nan 8.310 nan 0.000 0.451 14 S N 3.992 119.695 115.700 0.005 0.000 2.419 14 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 14 S C 1.448 176.049 174.600 0.003 0.000 1.016 14 S CA 0.493 58.698 58.200 0.008 0.000 0.974 14 S CB -0.169 63.037 63.200 0.011 0.000 0.786 14 S HN 0.637 nan 8.310 nan 0.000 0.492 15 R N -0.037 120.460 120.500 -0.004 0.000 2.344 15 R HA 0.470 4.809 4.340 -0.000 0.000 0.209 15 R C -0.149 176.142 176.300 -0.015 0.000 0.886 15 R CA 0.218 56.314 56.100 -0.006 0.000 1.040 15 R CB 0.232 30.530 30.300 -0.005 0.000 1.114 15 R HN 0.397 nan 8.270 nan 0.000 0.547 16 L N 2.020 123.226 121.223 -0.028 0.000 2.475 16 L HA 0.348 4.688 4.340 -0.000 0.000 0.253 16 L C -2.563 174.255 176.870 -0.087 0.000 1.483 16 L CA -1.681 53.131 54.840 -0.047 0.000 0.869 16 L CB 2.123 44.155 42.059 -0.045 0.000 1.086 16 L HN -0.289 nan 8.230 nan 0.000 0.514 17 P HA 0.064 nan 4.420 nan 0.000 0.262 17 P C 0.929 178.036 177.300 -0.322 0.000 1.182 17 P CA 0.812 63.830 63.100 -0.137 0.000 0.761 17 P CB 0.735 32.422 31.700 -0.022 0.000 0.795 18 G N 2.722 111.047 108.800 -0.792 0.000 2.176 18 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.252 18 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.252 18 G C 1.117 175.740 174.900 -0.462 0.000 1.024 18 G CA 0.471 44.858 45.100 -1.187 0.000 0.755 18 G HN 0.598 nan 8.290 nan 0.000 0.507 19 K N 0.635 120.853 120.400 -0.304 0.000 2.059 19 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 19 K C 0.445 177.002 176.600 -0.073 0.000 1.050 19 K CA 1.953 58.158 56.287 -0.137 0.000 0.927 19 K CB -0.330 32.115 32.500 -0.091 0.000 0.714 19 K HN 0.474 nan 8.250 nan 0.000 0.447 20 P HA -0.139 nan 4.420 nan 0.000 0.225 20 P C 0.827 178.156 177.300 0.049 0.000 1.148 20 P CA 1.194 64.308 63.100 0.024 0.000 0.779 20 P CB 0.029 31.765 31.700 0.059 0.000 0.780 21 L N -1.216 120.020 121.223 0.020 0.000 2.607 21 L HA 0.170 4.509 4.340 -0.000 0.000 0.228 21 L C 1.145 178.038 176.870 0.038 0.000 1.123 21 L CA -0.332 54.542 54.840 0.057 0.000 0.890 21 L CB -0.301 41.815 42.059 0.095 0.000 1.103 21 L HN -0.098 nan 8.230 nan 0.000 0.468 22 L N 0.875 122.107 121.223 0.014 0.000 2.453 22 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 22 L C 0.649 177.541 176.870 0.036 0.000 1.182 22 L CA 0.148 54.996 54.840 0.014 0.000 0.858 22 L CB 0.378 42.434 42.059 -0.006 0.000 1.120 22 L HN 0.096 nan 8.230 nan 0.000 0.474 23 D N 4.979 125.399 120.400 0.034 0.000 2.343 23 D HA 0.213 4.852 4.640 -0.000 0.000 0.255 23 D C -0.610 175.717 176.300 0.046 0.000 1.187 23 D CA -0.123 53.904 54.000 0.046 0.000 0.875 23 D CB 0.758 41.579 40.800 0.035 0.000 1.136 23 D HN 0.316 nan 8.370 nan 0.000 0.469 24 I N 4.624 125.246 120.570 0.086 0.000 2.420 24 I HA 0.002 4.172 4.170 -0.000 0.000 0.282 24 I C 0.624 176.813 176.117 0.121 0.000 1.019 24 I CA -0.953 60.373 61.300 0.044 0.000 1.130 24 I CB 1.843 39.792 38.000 -0.084 0.000 1.262 24 I HN 0.369 nan 8.210 nan 0.000 0.454 25 V N 3.359 123.306 119.914 0.054 0.000 5.578 25 V HA -0.274 3.846 4.120 -0.000 0.000 0.275 25 V C 0.879 177.019 176.094 0.078 0.000 0.642 25 V CA 1.035 63.369 62.300 0.058 0.000 0.613 25 V CB -2.406 29.440 31.823 0.038 0.000 0.301 25 V HN 1.398 nan 8.190 nan 0.000 0.782 26 G N -0.465 108.370 108.800 0.058 0.000 2.232 26 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 26 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 26 G C 0.067 174.968 174.900 0.001 0.000 0.996 26 G CA 0.318 45.434 45.100 0.026 0.000 0.626 26 G HN 1.094 nan 8.290 nan 0.000 0.509 27 K N 1.233 121.645 120.400 0.020 0.000 2.435 27 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 27 K C -2.820 173.787 176.600 0.012 0.000 0.954 27 K CA -2.152 54.083 56.287 -0.086 0.000 0.820 27 K CB 3.144 35.406 32.500 -0.396 0.000 1.292 27 K HN -0.007 nan 8.250 nan 0.000 0.436 28 P HA -0.024 nan 4.420 nan 0.000 0.271 28 P C 0.345 177.712 177.300 0.110 0.000 1.218 28 P CA -0.029 63.107 63.100 0.060 0.000 0.780 28 P CB 0.757 32.502 31.700 0.076 0.000 0.901 29 M N 2.848 122.533 119.600 0.142 0.000 2.108 29 M HA -0.223 4.257 4.480 -0.000 0.000 0.257 29 M C 1.690 178.086 176.300 0.160 0.000 1.071 29 M CA 2.009 57.413 55.300 0.172 0.000 1.093 29 M CB -0.529 32.119 32.600 0.080 0.000 1.345 29 M HN 0.222 nan 8.290 nan 0.000 0.403 30 I N 0.499 121.149 120.570 0.134 0.000 2.361 30 I HA -0.310 3.859 4.170 -0.000 0.000 0.251 30 I C 2.340 178.555 176.117 0.163 0.000 1.133 30 I CA 1.699 63.102 61.300 0.170 0.000 1.413 30 I CB -0.472 37.650 38.000 0.203 0.000 1.073 30 I HN 0.495 nan 8.210 nan 0.000 0.424 31 Q N -0.721 119.063 119.800 -0.026 0.000 2.119 31 Q HA -0.235 4.105 4.340 -0.000 0.000 0.201 31 Q C 2.192 178.024 176.000 -0.280 0.000 0.972 31 Q CA 1.392 56.912 55.803 -0.473 0.000 0.847 31 Q CB -0.155 28.032 28.738 -0.918 0.000 0.903 31 Q HN 0.601 nan 8.270 nan 0.000 0.433 32 H N -0.792 118.217 119.070 -0.101 0.000 2.353 32 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 32 H C 2.207 177.533 175.328 -0.004 0.000 1.090 32 H CA 1.698 57.713 56.048 -0.055 0.000 1.327 32 H CB 0.057 29.796 29.762 -0.039 0.000 1.383 32 H HN 0.171 nan 8.280 nan 0.000 0.508 33 V N 0.555 120.567 119.914 0.163 0.000 2.358 33 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 33 V C 2.250 178.414 176.094 0.118 0.000 1.047 33 V CA 1.690 64.064 62.300 0.124 0.000 1.035 33 V CB -0.874 31.027 31.823 0.130 0.000 0.658 33 V HN 0.315 nan 8.190 nan 0.000 0.452 34 Y N 1.194 121.529 120.300 0.060 0.000 2.145 34 Y HA -0.230 4.319 4.550 -0.000 0.000 0.286 34 Y C 2.600 178.519 175.900 0.032 0.000 1.145 34 Y CA 2.120 60.272 58.100 0.086 0.000 1.148 34 Y CB -0.091 38.502 38.460 0.221 0.000 0.981 34 Y HN 0.337 nan 8.280 nan 0.000 0.507 35 E N -0.458 119.825 120.200 0.139 0.000 2.110 35 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 35 E C 2.255 178.851 176.600 -0.007 0.000 0.988 35 E CA 1.125 57.553 56.400 0.048 0.000 0.804 35 E CB -0.124 29.556 29.700 -0.034 0.000 0.745 35 E HN 0.497 nan 8.360 nan 0.000 0.458 36 R N 0.360 120.860 120.500 -0.000 0.000 2.115 36 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 36 R C 2.335 178.608 176.300 -0.045 0.000 1.100 36 R CA 0.909 57.002 56.100 -0.011 0.000 0.980 36 R CB -0.189 30.117 30.300 0.011 0.000 0.875 36 R HN 0.078 nan 8.270 nan 0.000 0.445 37 A N 1.247 124.019 122.820 -0.079 0.000 1.972 37 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 37 A C 2.070 179.562 177.584 -0.153 0.000 1.169 37 A CA 1.016 52.980 52.037 -0.123 0.000 0.635 37 A CB -0.411 18.481 19.000 -0.180 0.000 0.810 37 A HN 0.183 nan 8.150 nan 0.000 0.446 38 L N -0.888 120.228 121.223 -0.179 0.000 2.362 38 L HA -0.155 4.185 4.340 -0.000 0.000 0.219 38 L C 2.302 179.127 176.870 -0.074 0.000 1.134 38 L CA 0.829 55.586 54.840 -0.140 0.000 0.807 38 L CB -0.323 41.676 42.059 -0.100 0.000 0.927 38 L HN 0.511 nan 8.230 nan 0.000 0.447 39 Q N -0.777 118.988 119.800 -0.059 0.000 2.403 39 Q HA 0.064 4.403 4.340 -0.000 0.000 0.203 39 Q C 0.207 176.182 176.000 -0.041 0.000 0.932 39 Q CA -0.052 55.727 55.803 -0.040 0.000 0.945 39 Q CB 0.576 29.296 28.738 -0.030 0.000 1.045 39 Q HN 0.229 nan 8.270 nan 0.000 0.511 40 V N 2.128 122.012 119.914 -0.050 0.000 2.405 40 V HA 0.206 4.326 4.120 -0.000 0.000 0.264 40 V C 0.294 176.361 176.094 -0.044 0.000 1.048 40 V CA -0.519 61.754 62.300 -0.046 0.000 0.966 40 V CB 0.346 32.140 31.823 -0.049 0.000 1.015 40 V HN 0.194 nan 8.190 nan 0.000 0.477 41 A N 4.363 127.159 122.820 -0.039 0.000 2.462 41 A HA 0.570 4.890 4.320 -0.000 0.000 0.243 41 A C 1.465 179.027 177.584 -0.037 0.000 1.076 41 A CA 0.581 52.597 52.037 -0.035 0.000 0.773 41 A CB 0.022 19.003 19.000 -0.031 0.000 1.010 41 A HN 1.966 nan 8.150 nan 0.000 0.493 42 G N 0.640 109.421 108.800 -0.033 0.000 2.195 42 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.224 42 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.224 42 G C 0.133 175.013 174.900 -0.033 0.000 0.990 42 G CA 0.053 45.133 45.100 -0.033 0.000 0.639 42 G HN 1.375 nan 8.290 nan 0.000 0.514 43 V N 1.011 120.904 119.914 -0.035 0.000 2.481 43 V HA 0.700 4.820 4.120 -0.000 0.000 0.286 43 V C 1.365 177.443 176.094 -0.027 0.000 1.042 43 V CA 0.456 62.736 62.300 -0.033 0.000 0.928 43 V CB 1.461 33.262 31.823 -0.037 0.000 0.986 43 V HN 0.743 nan 8.190 nan 0.000 0.462 44 A N 3.749 126.560 122.820 -0.016 0.000 1.997 44 A HA 0.283 4.603 4.320 -0.000 0.000 0.212 44 A C 0.671 178.259 177.584 0.007 0.000 1.178 44 A CA 0.524 52.559 52.037 -0.004 0.000 0.698 44 A CB 0.143 19.145 19.000 0.004 0.000 0.842 44 A HN 0.828 nan 8.150 nan 0.000 0.458 45 E N -1.507 118.710 120.200 0.028 0.000 2.390 45 E HA 0.548 4.898 4.350 -0.000 0.000 0.277 45 E C -1.957 174.658 176.600 0.024 0.000 0.939 45 E CA -0.723 55.693 56.400 0.027 0.000 0.769 45 E CB 2.574 32.403 29.700 0.216 0.000 1.251 45 E HN -0.054 nan 8.360 nan 0.000 0.450 46 V N 1.761 121.599 119.914 -0.127 0.000 2.525 46 V HA 0.441 4.561 4.120 -0.000 0.000 0.299 46 V C -1.430 174.620 176.094 -0.072 0.000 1.034 46 V CA -0.751 61.481 62.300 -0.114 0.000 0.863 46 V CB 0.759 32.332 31.823 -0.417 0.000 0.999 46 V HN 0.592 nan 8.190 nan 0.000 0.423 47 W N 2.881 124.247 121.300 0.109 0.000 2.736 47 W HA 0.742 5.402 4.660 -0.000 0.000 0.335 47 W C -0.634 175.997 176.519 0.187 0.000 1.059 47 W CA -0.844 56.605 57.345 0.175 0.000 1.226 47 W CB 1.998 31.526 29.460 0.112 0.000 1.416 47 W HN 0.276 nan 8.180 nan 0.000 0.505 48 V N 3.269 123.453 119.914 0.449 0.000 2.370 48 V HA 0.641 4.761 4.120 -0.000 0.000 0.279 48 V C 0.101 176.346 176.094 0.252 0.000 1.029 48 V CA -1.005 61.482 62.300 0.311 0.000 0.870 48 V CB 0.741 32.714 31.823 0.249 0.000 0.984 48 V HN 0.626 nan 8.190 nan 0.000 0.451 49 A N 3.877 126.808 122.820 0.184 0.000 2.260 49 A HA 0.701 5.021 4.320 -0.000 0.000 0.312 49 A C 0.103 177.749 177.584 0.103 0.000 1.321 49 A CA -0.202 51.906 52.037 0.119 0.000 0.928 49 A CB 0.813 19.847 19.000 0.056 0.000 1.158 49 A HN 0.732 nan 8.150 nan 0.000 0.542 50 T N 0.178 114.794 114.554 0.103 0.000 2.916 50 T HA 0.504 4.854 4.350 -0.000 0.000 0.292 50 T C 0.146 174.901 174.700 0.091 0.000 1.064 50 T CA 0.044 62.205 62.100 0.101 0.000 1.011 50 T CB 1.327 70.259 68.868 0.106 0.000 1.152 50 T HN 0.666 nan 8.240 nan 0.000 0.510 51 D N 0.592 121.051 120.400 0.097 0.000 2.474 51 D HA 0.185 4.825 4.640 -0.000 0.000 0.213 51 D C -0.040 176.295 176.300 0.057 0.000 1.120 51 D CA -0.099 53.950 54.000 0.082 0.000 0.836 51 D CB 0.272 41.128 40.800 0.094 0.000 1.019 51 D HN 0.472 nan 8.370 nan 0.000 0.507 52 D N -0.134 120.304 120.400 0.064 0.000 2.505 52 D HA 0.322 4.962 4.640 -0.000 0.000 0.249 52 D C -1.947 174.349 176.300 -0.006 0.000 1.082 52 D CA -2.221 51.781 54.000 0.003 0.000 0.839 52 D CB 2.742 43.530 40.800 -0.021 0.000 1.317 52 D HN -0.346 nan 8.370 nan 0.000 0.497 53 P HA -0.109 nan 4.420 nan 0.000 0.216 53 P C 0.881 178.163 177.300 -0.030 0.000 1.150 53 P CA 1.044 64.125 63.100 -0.032 0.000 0.837 53 P CB 0.243 31.916 31.700 -0.045 0.000 0.786 54 R N -0.922 119.542 120.500 -0.061 0.000 2.152 54 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 54 R C 1.922 178.253 176.300 0.052 0.000 1.117 54 R CA 0.928 57.013 56.100 -0.026 0.000 0.981 54 R CB -0.826 29.421 30.300 -0.089 0.000 0.870 54 R HN 0.152 nan 8.270 nan 0.000 0.451 55 V N 0.567 120.532 119.914 0.086 0.000 2.446 55 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 55 V C 2.270 178.393 176.094 0.049 0.000 1.039 55 V CA 1.426 63.798 62.300 0.120 0.000 1.045 55 V CB -0.291 31.635 31.823 0.172 0.000 0.681 55 V HN 0.338 nan 8.190 nan 0.000 0.459 56 E N 0.050 120.266 120.200 0.026 0.000 2.038 56 E HA -0.277 4.072 4.350 -0.000 0.000 0.195 56 E C 2.265 178.831 176.600 -0.056 0.000 1.000 56 E CA 1.476 57.871 56.400 -0.008 0.000 0.803 56 E CB -0.041 29.662 29.700 0.005 0.000 0.750 56 E HN 0.512 nan 8.360 nan 0.000 0.448 57 Q N -0.209 119.567 119.800 -0.040 0.000 2.170 57 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 57 Q C 2.044 177.999 176.000 -0.074 0.000 0.976 57 Q CA 1.249 57.018 55.803 -0.056 0.000 0.858 57 Q CB -0.292 28.427 28.738 -0.032 0.000 0.907 57 Q HN 0.371 nan 8.270 nan 0.000 0.433 58 A N 0.259 123.055 122.820 -0.039 0.000 1.930 58 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 58 A C 2.424 179.929 177.584 -0.133 0.000 1.175 58 A CA 1.265 53.298 52.037 -0.007 0.000 0.627 58 A CB -0.452 18.593 19.000 0.076 0.000 0.815 58 A HN 0.200 nan 8.150 nan 0.000 0.443 59 V N -0.129 119.615 119.914 -0.284 0.000 2.323 59 V HA -0.277 3.843 4.120 -0.000 0.000 0.244 59 V C 2.563 178.071 176.094 -0.976 0.000 1.041 59 V CA 2.120 63.939 62.300 -0.803 0.000 1.025 59 V CB -0.886 30.648 31.823 -0.481 0.000 0.656 59 V HN 0.633 nan 8.190 nan 0.000 0.451 60 Q N -0.169 119.337 119.800 -0.489 0.000 2.226 60 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 60 Q C 2.351 178.168 176.000 -0.305 0.000 0.975 60 Q CA 1.515 57.099 55.803 -0.365 0.000 0.866 60 Q CB -0.374 28.245 28.738 -0.198 0.000 0.915 60 Q HN 0.687 nan 8.270 nan 0.000 0.440 61 A N 1.120 123.788 122.820 -0.253 0.000 1.902 61 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 61 A C 1.668 179.219 177.584 -0.055 0.000 1.181 61 A CA 1.274 53.244 52.037 -0.112 0.000 0.623 61 A CB -0.649 18.330 19.000 -0.034 0.000 0.818 61 A HN 0.569 nan 8.150 nan 0.000 0.443 62 F N -2.059 117.827 119.950 -0.107 0.000 2.765 62 F HA 0.489 5.016 4.527 -0.000 0.000 0.302 62 F C 1.207 176.929 175.800 -0.131 0.000 1.111 62 F CA 0.097 58.030 58.000 -0.113 0.000 1.359 62 F CB -0.466 38.461 39.000 -0.121 0.000 1.097 62 F HN 0.349 nan 8.300 nan 0.000 0.577 63 G N -0.221 108.445 108.800 -0.225 0.000 2.195 63 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.224 63 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.224 63 G C 0.791 175.505 174.900 -0.309 0.000 0.990 63 G CA -0.278 44.721 45.100 -0.168 0.000 0.639 63 G HN 0.898 nan 8.290 nan 0.000 0.514 64 G N -0.163 108.184 108.800 -0.755 0.000 2.651 64 G HA2 0.502 4.462 3.960 -0.000 0.000 0.260 64 G HA3 0.502 4.462 3.960 -0.000 0.000 0.260 64 G C -0.096 174.463 174.900 -0.568 0.000 1.216 64 G CA -0.199 44.340 45.100 -0.935 0.000 0.913 64 G HN 0.406 nan 8.290 nan 0.000 0.535 65 K N -0.098 120.069 120.400 -0.389 0.000 2.206 65 K HA 0.605 4.925 4.320 -0.000 0.000 0.264 65 K C -0.296 176.254 176.600 -0.083 0.000 0.967 65 K CA -0.325 55.765 56.287 -0.329 0.000 0.844 65 K CB 1.984 34.037 32.500 -0.744 0.000 1.099 65 K HN 0.566 nan 8.250 nan 0.000 0.441 66 A N 3.302 126.154 122.820 0.053 0.000 2.413 66 A HA 0.761 5.081 4.320 -0.000 0.000 0.307 66 A C -1.383 176.406 177.584 0.341 0.000 1.087 66 A CA -0.799 51.355 52.037 0.197 0.000 0.750 66 A CB 1.086 20.112 19.000 0.043 0.000 1.296 66 A HN 0.807 nan 8.150 nan 0.000 0.423 67 I N 1.800 122.541 120.570 0.285 0.000 2.512 67 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 67 I C -0.892 175.281 176.117 0.094 0.000 1.069 67 I CA -0.872 60.532 61.300 0.173 0.000 1.056 67 I CB 1.412 39.445 38.000 0.055 0.000 1.229 67 I HN 0.615 nan 8.210 nan 0.000 0.429 68 M N 5.987 125.627 119.600 0.066 0.000 2.228 68 M HA 0.266 4.746 4.480 -0.000 0.000 0.351 68 M C 0.134 176.461 176.300 0.045 0.000 1.233 68 M CA 0.336 55.667 55.300 0.052 0.000 1.129 68 M CB 0.562 33.184 32.600 0.037 0.000 1.604 68 M HN 0.699 nan 8.290 nan 0.000 0.457 69 T N 1.550 116.141 114.554 0.062 0.000 2.883 69 T HA 0.647 4.997 4.350 -0.000 0.000 0.296 69 T C 0.006 174.770 174.700 0.108 0.000 1.117 69 T CA -1.208 60.947 62.100 0.090 0.000 1.006 69 T CB 1.647 70.571 68.868 0.093 0.000 1.191 69 T HN 0.630 nan 8.240 nan 0.000 0.508 70 R N 1.472 122.047 120.500 0.126 0.000 2.811 70 R HA 0.148 4.488 4.340 -0.000 0.000 0.265 70 R C 1.421 177.737 176.300 0.027 0.000 1.026 70 R CA 0.166 56.265 56.100 -0.001 0.000 1.142 70 R CB 0.193 30.367 30.300 -0.209 0.000 1.027 70 R HN 0.867 nan 8.270 nan 0.000 0.465 71 N N 0.822 119.505 118.700 -0.028 0.000 2.236 71 N HA -0.069 4.671 4.740 -0.000 0.000 0.196 71 N C -0.434 175.060 175.510 -0.027 0.000 1.114 71 N CA 0.286 53.340 53.050 0.006 0.000 0.859 71 N CB 0.317 38.811 38.487 0.011 0.000 0.982 71 N HN 0.579 nan 8.380 nan 0.000 0.493 72 D N -0.917 119.409 120.400 -0.124 0.000 2.340 72 D HA 0.016 4.656 4.640 -0.000 0.000 0.217 72 D C 0.099 176.328 176.300 -0.118 0.000 1.081 72 D CA -0.189 53.741 54.000 -0.118 0.000 0.842 72 D CB -0.293 40.428 40.800 -0.133 0.000 0.934 72 D HN 0.148 nan 8.370 nan 0.000 0.511 73 H N 1.137 120.212 119.070 0.007 0.000 2.764 73 H HA 0.135 4.691 4.556 -0.000 0.000 0.341 73 H C 0.552 175.886 175.328 0.009 0.000 1.072 73 H CA 0.376 56.426 56.048 0.004 0.000 1.444 73 H CB 1.353 31.113 29.762 -0.004 0.000 1.458 73 H HN 0.247 nan 8.280 nan 0.000 0.572 74 E N 0.688 120.972 120.200 0.141 0.000 2.452 74 E HA 0.063 4.413 4.350 -0.000 0.000 0.197 74 E C 0.115 176.755 176.600 0.067 0.000 1.022 74 E CA -0.184 56.266 56.400 0.083 0.000 0.890 74 E CB 0.563 30.299 29.700 0.060 0.000 0.918 74 E HN 0.436 nan 8.360 nan 0.000 0.496 75 S N -1.310 114.428 115.700 0.062 0.000 2.564 75 S HA 0.590 5.060 4.470 -0.000 0.000 0.274 75 S C 1.041 175.612 174.600 -0.048 0.000 1.124 75 S CA -0.596 57.611 58.200 0.012 0.000 0.869 75 S CB 1.462 64.666 63.200 0.006 0.000 1.105 75 S HN 0.037 nan 8.310 nan 0.000 0.472 76 G N 0.801 109.568 108.800 -0.054 0.000 2.471 76 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.219 76 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.219 76 G C 0.937 175.725 174.900 -0.186 0.000 1.125 76 G CA 1.268 46.317 45.100 -0.086 0.000 0.775 76 G HN 0.737 nan 8.290 nan 0.000 0.548 77 T N 0.741 115.155 114.554 -0.232 0.000 2.812 77 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 77 T C 1.943 176.342 174.700 -0.502 0.000 1.042 77 T CA 1.174 63.012 62.100 -0.437 0.000 1.140 77 T CB -0.193 68.363 68.868 -0.519 0.000 0.870 77 T HN 0.195 nan 8.240 nan 0.000 0.445 78 D N 0.713 120.916 120.400 -0.328 0.000 2.178 78 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 78 D C 2.276 178.219 176.300 -0.595 0.000 0.980 78 D CA 0.746 54.577 54.000 -0.281 0.000 0.842 78 D CB -0.129 40.675 40.800 0.007 0.000 0.948 78 D HN 0.281 nan 8.370 nan 0.000 0.472 79 R N 0.349 120.439 120.500 -0.682 0.000 2.115 79 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 79 R C 2.274 178.313 176.300 -0.434 0.000 1.111 79 R CA 0.482 56.136 56.100 -0.743 0.000 0.976 79 R CB -0.164 29.905 30.300 -0.385 0.000 0.870 79 R HN 0.073 nan 8.270 nan 0.000 0.445 80 L N 0.375 121.361 121.223 -0.395 0.000 2.093 80 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 80 L C 1.889 178.479 176.870 -0.467 0.000 1.085 80 L CA 1.343 55.955 54.840 -0.381 0.000 0.755 80 L CB -0.151 41.662 42.059 -0.411 0.000 0.904 80 L HN -0.051 nan 8.230 nan 0.000 0.435 81 V N -0.152 119.479 119.914 -0.473 0.000 2.407 81 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 81 V C 2.559 178.483 176.094 -0.284 0.000 1.055 81 V CA 1.942 63.992 62.300 -0.417 0.000 1.049 81 V CB -0.635 31.024 31.823 -0.274 0.000 0.662 81 V HN 0.615 nan 8.190 nan 0.000 0.455 82 E N 0.086 120.180 120.200 -0.176 0.000 2.106 82 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 82 E C 2.128 178.689 176.600 -0.065 0.000 0.984 82 E CA 1.440 57.837 56.400 -0.004 0.000 0.806 82 E CB 0.059 29.786 29.700 0.045 0.000 0.750 82 E HN 0.450 nan 8.360 nan 0.000 0.458 83 V N 1.770 121.574 119.914 -0.184 0.000 2.453 83 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 83 V C 2.477 178.427 176.094 -0.240 0.000 1.048 83 V CA 1.591 63.769 62.300 -0.205 0.000 1.049 83 V CB -0.440 31.261 31.823 -0.204 0.000 0.672 83 V HN 0.486 nan 8.190 nan 0.000 0.457 84 M N -0.155 119.203 119.600 -0.403 0.000 2.267 84 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 84 M C 2.108 178.231 176.300 -0.294 0.000 1.063 84 M CA 1.928 56.919 55.300 -0.515 0.000 1.090 84 M CB -0.917 31.169 32.600 -0.855 0.000 1.392 84 M HN 0.452 nan 8.290 nan 0.000 0.422 85 H N -0.074 118.914 119.070 -0.135 0.000 2.470 85 H HA 0.013 4.569 4.556 -0.000 0.000 0.289 85 H C 1.698 176.983 175.328 -0.072 0.000 1.033 85 H CA 1.195 57.194 56.048 -0.081 0.000 1.331 85 H CB 0.086 29.805 29.762 -0.073 0.000 1.414 85 H HN 0.493 nan 8.280 nan 0.000 0.545 86 K N 0.220 120.615 120.400 -0.008 0.000 2.214 86 K HA 0.140 4.460 4.320 -0.000 0.000 0.201 86 K C 0.385 176.912 176.600 -0.121 0.000 1.049 86 K CA 0.214 56.457 56.287 -0.072 0.000 0.978 86 K CB 1.003 33.423 32.500 -0.133 0.000 0.842 86 K HN -0.144 nan 8.250 nan 0.000 0.474 87 V N 3.299 123.115 119.914 -0.163 0.000 2.318 87 V HA 0.142 4.261 4.120 -0.000 0.000 0.271 87 V C -0.433 175.690 176.094 0.050 0.000 1.030 87 V CA -0.584 61.627 62.300 -0.148 0.000 0.844 87 V CB 1.006 32.613 31.823 -0.359 0.000 1.015 87 V HN 0.153 nan 8.190 nan 0.000 0.460 88 E N 3.541 123.766 120.200 0.042 0.000 2.259 88 E HA 0.674 5.024 4.350 -0.000 0.000 0.281 88 E C -0.039 176.548 176.600 -0.022 0.000 1.037 88 E CA -0.050 56.389 56.400 0.066 0.000 0.854 88 E CB 1.648 31.374 29.700 0.044 0.000 1.051 88 E HN 0.841 nan 8.360 nan 0.000 0.409 89 A N 3.042 125.793 122.820 -0.115 0.000 2.599 89 A HA 0.281 4.601 4.320 -0.000 0.000 0.290 89 A C -0.441 176.981 177.584 -0.270 0.000 1.101 89 A CA -0.712 51.131 52.037 -0.324 0.000 0.674 89 A CB 1.261 19.858 19.000 -0.672 0.000 1.277 89 A HN 0.566 nan 8.150 nan 0.000 0.419 90 D N -0.293 119.987 120.400 -0.201 0.000 2.262 90 D HA 0.185 4.825 4.640 -0.000 0.000 0.212 90 D C 0.136 176.399 176.300 -0.061 0.000 0.964 90 D CA 1.397 55.353 54.000 -0.073 0.000 0.875 90 D CB 0.400 41.179 40.800 -0.034 0.000 0.996 90 D HN 0.467 nan 8.370 nan 0.000 0.497 91 I N 0.496 120.964 120.570 -0.170 0.000 2.498 91 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 91 I C -1.287 174.714 176.117 -0.193 0.000 1.032 91 I CA -0.855 60.408 61.300 -0.062 0.000 1.073 91 I CB 1.898 39.887 38.000 -0.017 0.000 1.251 91 I HN -0.251 nan 8.210 nan 0.000 0.426 92 Y N 6.100 126.459 120.300 0.097 0.000 2.341 92 Y HA 0.571 5.121 4.550 -0.000 0.000 0.338 92 Y C -0.043 175.951 175.900 0.157 0.000 0.965 92 Y CA -0.636 57.527 58.100 0.105 0.000 1.108 92 Y CB 1.600 40.105 38.460 0.075 0.000 1.180 92 Y HN 0.308 nan 8.280 nan 0.000 0.458 93 I N 3.120 123.834 120.570 0.240 0.000 2.354 93 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 93 I C -0.537 175.706 176.117 0.210 0.000 0.989 93 I CA -0.693 60.721 61.300 0.189 0.000 1.188 93 I CB 1.416 39.474 38.000 0.097 0.000 1.342 93 I HN 0.571 nan 8.210 nan 0.000 0.457 94 N N 7.326 126.171 118.700 0.241 0.000 2.546 94 N HA 0.417 5.157 4.740 -0.000 0.000 0.238 94 N C -1.133 174.481 175.510 0.173 0.000 0.984 94 N CA -0.270 52.912 53.050 0.221 0.000 0.935 94 N CB 0.661 39.331 38.487 0.304 0.000 1.122 94 N HN 0.471 nan 8.380 nan 0.000 0.510 95 L N 1.770 123.067 121.223 0.124 0.000 2.343 95 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 95 L C 0.171 177.095 176.870 0.090 0.000 1.056 95 L CA -1.019 53.876 54.840 0.091 0.000 0.804 95 L CB 1.346 43.447 42.059 0.070 0.000 1.203 95 L HN 0.334 nan 8.230 nan 0.000 0.440 96 Q N 1.304 121.147 119.800 0.071 0.000 2.279 96 Q HA 0.167 4.507 4.340 -0.000 0.000 0.256 96 Q C 0.946 176.985 176.000 0.065 0.000 0.937 96 Q CA -0.118 55.724 55.803 0.066 0.000 0.933 96 Q CB 1.476 30.244 28.738 0.049 0.000 1.189 96 Q HN 0.835 nan 8.270 nan 0.000 0.417 97 G N 2.263 111.107 108.800 0.073 0.000 2.653 97 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 97 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 97 G C 0.220 175.158 174.900 0.064 0.000 1.138 97 G CA 0.540 45.689 45.100 0.083 0.000 0.782 97 G HN 0.607 nan 8.290 nan 0.000 0.535 98 D N -0.804 119.622 120.400 0.044 0.000 2.538 98 D HA 0.105 4.744 4.640 -0.000 0.000 0.231 98 D C 0.244 176.552 176.300 0.015 0.000 1.229 98 D CA -0.313 53.703 54.000 0.026 0.000 0.828 98 D CB 0.049 40.858 40.800 0.016 0.000 1.035 98 D HN 0.243 nan 8.370 nan 0.000 0.495 99 E N 1.671 121.883 120.200 0.021 0.000 2.916 99 E HA 0.146 4.496 4.350 -0.000 0.000 0.217 99 E C -1.911 174.693 176.600 0.008 0.000 1.100 99 E CA -1.568 54.836 56.400 0.006 0.000 0.891 99 E CB 1.814 31.517 29.700 0.006 0.000 1.311 99 E HN 0.060 nan 8.360 nan 0.000 0.421 100 P HA -0.077 nan 4.420 nan 0.000 0.233 100 P C 0.786 178.066 177.300 -0.032 0.000 1.167 100 P CA 0.697 63.791 63.100 -0.011 0.000 0.770 100 P CB 0.210 31.856 31.700 -0.090 0.000 0.837 101 M N -0.595 118.982 119.600 -0.039 0.000 2.493 101 M HA 0.149 4.629 4.480 -0.000 0.000 0.244 101 M C 0.596 176.881 176.300 -0.025 0.000 1.182 101 M CA -0.825 54.452 55.300 -0.040 0.000 0.981 101 M CB -0.143 32.426 32.600 -0.051 0.000 1.551 101 M HN -0.146 nan 8.290 nan 0.000 0.476 102 I N 1.943 122.505 120.570 -0.012 0.000 2.683 102 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 102 I C 0.271 176.380 176.117 -0.014 0.000 1.175 102 I CA 0.446 61.739 61.300 -0.011 0.000 1.429 102 I CB 0.331 38.331 38.000 -0.001 0.000 1.371 102 I HN 0.216 nan 8.210 nan 0.000 0.569 103 R N 8.351 128.840 120.500 -0.020 0.000 2.221 103 R HA 0.262 4.601 4.340 -0.000 0.000 0.327 103 R C -1.716 174.570 176.300 -0.023 0.000 1.033 103 R CA -1.321 54.766 56.100 -0.022 0.000 0.887 103 R CB 0.447 30.732 30.300 -0.026 0.000 1.057 103 R HN 0.495 nan 8.270 nan 0.000 0.455 104 P HA -0.190 nan 4.420 nan 0.000 0.217 104 P C 0.913 178.193 177.300 -0.033 0.000 1.148 104 P CA 1.028 64.111 63.100 -0.028 0.000 0.828 104 P CB 0.283 31.966 31.700 -0.027 0.000 0.783 105 R N -0.190 120.291 120.500 -0.031 0.000 2.081 105 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 105 R C 1.629 177.905 176.300 -0.041 0.000 1.131 105 R CA 1.399 57.478 56.100 -0.035 0.000 0.960 105 R CB -1.569 28.714 30.300 -0.029 0.000 0.856 105 R HN 0.285 nan 8.270 nan 0.000 0.436 106 D N 0.039 120.418 120.400 -0.034 0.000 2.178 106 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 106 D C 1.915 178.186 176.300 -0.049 0.000 0.980 106 D CA 0.774 54.754 54.000 -0.034 0.000 0.842 106 D CB -0.037 40.752 40.800 -0.019 0.000 0.948 106 D HN 0.016 nan 8.370 nan 0.000 0.472 107 V N 0.980 120.866 119.914 -0.046 0.000 2.667 107 V HA -0.144 3.976 4.120 -0.000 0.000 0.252 107 V C 2.133 178.183 176.094 -0.072 0.000 1.065 107 V CA 1.276 63.546 62.300 -0.049 0.000 1.083 107 V CB -0.415 31.388 31.823 -0.034 0.000 0.692 107 V HN 0.177 nan 8.190 nan 0.000 0.468 108 E N 0.033 120.189 120.200 -0.073 0.000 2.152 108 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 108 E C 2.287 178.809 176.600 -0.129 0.000 0.983 108 E CA 1.492 57.842 56.400 -0.085 0.000 0.818 108 E CB -0.205 29.456 29.700 -0.065 0.000 0.758 108 E HN 0.535 nan 8.360 nan 0.000 0.467 109 T N 1.703 116.172 114.554 -0.142 0.000 2.746 109 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 109 T C 1.825 176.279 174.700 -0.410 0.000 1.039 109 T CA 0.748 62.716 62.100 -0.221 0.000 1.142 109 T CB -0.185 68.591 68.868 -0.153 0.000 0.866 109 T HN 0.026 nan 8.240 nan 0.000 0.444 110 L N 0.900 121.936 121.223 -0.311 0.000 1.994 110 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 110 L C 2.232 178.934 176.870 -0.280 0.000 1.071 110 L CA 1.551 56.194 54.840 -0.328 0.000 0.745 110 L CB -0.726 41.261 42.059 -0.121 0.000 0.892 110 L HN 0.235 nan 8.230 nan 0.000 0.431 111 L N -1.099 120.022 121.223 -0.171 0.000 2.046 111 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 111 L C 2.620 179.410 176.870 -0.132 0.000 1.077 111 L CA 1.519 56.291 54.840 -0.114 0.000 0.747 111 L CB -0.263 41.749 42.059 -0.079 0.000 0.896 111 L HN 0.435 nan 8.230 nan 0.000 0.432 112 Q N -0.133 119.562 119.800 -0.174 0.000 2.124 112 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 112 Q C 1.953 177.850 176.000 -0.172 0.000 0.977 112 Q CA 1.889 57.602 55.803 -0.150 0.000 0.850 112 Q CB -0.634 28.016 28.738 -0.147 0.000 0.901 112 Q HN 0.499 nan 8.270 nan 0.000 0.429 113 G N -0.031 108.549 108.800 -0.367 0.000 2.440 113 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 113 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 113 G C 1.290 176.193 174.900 0.004 0.000 1.154 113 G CA 1.104 46.012 45.100 -0.320 0.000 0.767 113 G HN 0.279 nan 8.290 nan 0.000 0.552 114 M N 0.127 119.710 119.600 -0.028 0.000 2.159 114 M HA 0.041 4.521 4.480 -0.000 0.000 0.263 114 M C 2.564 178.882 176.300 0.030 0.000 1.063 114 M CA 1.026 56.352 55.300 0.043 0.000 1.110 114 M CB -0.784 31.832 32.600 0.027 0.000 1.374 114 M HN 0.218 nan 8.290 nan 0.000 0.411 115 R N -0.051 120.447 120.500 -0.003 0.000 2.119 115 R HA -0.086 4.254 4.340 -0.000 0.000 0.222 115 R C 1.494 177.802 176.300 0.013 0.000 1.088 115 R CA 0.848 56.948 56.100 0.000 0.000 0.984 115 R CB -0.098 30.192 30.300 -0.017 0.000 0.884 115 R HN 0.340 nan 8.270 nan 0.000 0.447 116 D N 0.342 120.753 120.400 0.017 0.000 2.269 116 D HA -0.091 4.548 4.640 -0.000 0.000 0.208 116 D C -0.054 176.275 176.300 0.048 0.000 0.963 116 D CA 1.177 55.196 54.000 0.032 0.000 0.864 116 D CB 0.053 40.877 40.800 0.041 0.000 0.936 116 D HN 0.047 nan 8.370 nan 0.000 0.505 117 D N -1.114 119.324 120.400 0.063 0.000 2.346 117 D HA 0.175 4.815 4.640 -0.000 0.000 0.255 117 D C -2.145 174.191 176.300 0.060 0.000 1.276 117 D CA -2.027 52.012 54.000 0.065 0.000 0.941 117 D CB 1.717 42.569 40.800 0.087 0.000 1.199 117 D HN -0.219 nan 8.370 nan 0.000 0.537 118 P HA -0.013 nan 4.420 nan 0.000 0.225 118 P C 0.812 178.142 177.300 0.049 0.000 1.148 118 P CA 0.695 63.822 63.100 0.044 0.000 0.779 118 P CB 0.411 32.131 31.700 0.034 0.000 0.780 119 A N -1.298 121.552 122.820 0.050 0.000 2.178 119 A HA 0.072 4.392 4.320 -0.000 0.000 0.211 119 A C 0.870 178.490 177.584 0.060 0.000 1.157 119 A CA -0.032 52.035 52.037 0.050 0.000 0.780 119 A CB -0.848 18.177 19.000 0.042 0.000 0.828 119 A HN 0.146 nan 8.150 nan 0.000 0.476 120 L N 1.069 122.335 121.223 0.071 0.000 2.433 120 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 120 L C -1.796 175.130 176.870 0.093 0.000 1.128 120 L CA -1.500 53.390 54.840 0.083 0.000 0.875 120 L CB 1.001 43.124 42.059 0.107 0.000 1.171 120 L HN -0.013 nan 8.230 nan 0.000 0.463 121 P HA 0.022 nan 4.420 nan 0.000 0.216 121 P C -0.647 176.729 177.300 0.128 0.000 1.156 121 P CA 0.573 63.742 63.100 0.115 0.000 0.855 121 P CB 0.346 32.115 31.700 0.114 0.000 0.786 122 V N -1.257 118.722 119.914 0.108 0.000 2.925 122 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 122 V C -0.631 175.515 176.094 0.088 0.000 1.104 122 V CA -1.001 61.335 62.300 0.061 0.000 0.954 122 V CB 1.894 33.752 31.823 0.058 0.000 1.022 122 V HN 0.072 nan 8.190 nan 0.000 0.427 123 A N 1.723 124.590 122.820 0.079 0.000 2.475 123 A HA 0.954 5.274 4.320 -0.000 0.000 0.301 123 A C -0.600 177.052 177.584 0.114 0.000 1.059 123 A CA -0.428 51.715 52.037 0.176 0.000 0.710 123 A CB 2.374 21.572 19.000 0.330 0.000 1.288 123 A HN 0.842 nan 8.150 nan 0.000 0.408 124 T N 0.266 114.901 114.554 0.136 0.000 2.681 124 T HA 0.724 5.074 4.350 -0.000 0.000 0.296 124 T C -1.326 173.449 174.700 0.125 0.000 1.157 124 T CA -0.371 61.734 62.100 0.008 0.000 1.025 124 T CB 0.793 69.578 68.868 -0.138 0.000 1.441 124 T HN 0.620 nan 8.240 nan 0.000 0.504 125 L N 1.066 122.322 121.223 0.055 0.000 2.286 125 L HA 0.922 5.262 4.340 -0.000 0.000 0.265 125 L C -0.394 176.545 176.870 0.115 0.000 1.012 125 L CA -0.938 53.962 54.840 0.100 0.000 0.818 125 L CB 2.082 44.166 42.059 0.042 0.000 1.337 125 L HN 1.012 nan 8.230 nan 0.000 0.438 126 C N -0.743 118.623 119.300 0.109 0.000 3.312 126 C HA 0.852 5.311 4.460 -0.000 0.000 0.332 126 C C -1.166 173.888 174.990 0.107 0.000 1.340 126 C CA -0.683 58.380 59.018 0.075 0.000 1.265 126 C CB 1.231 29.016 27.740 0.075 0.000 1.563 126 C HN 1.017 nan 8.230 nan 0.000 0.471 127 H N 0.303 119.401 119.070 0.047 0.000 3.037 127 H HA 0.821 5.377 4.556 -0.000 0.000 0.355 127 H C -0.462 174.891 175.328 0.042 0.000 1.263 127 H CA 0.083 56.153 56.048 0.035 0.000 1.129 127 H CB 0.968 30.743 29.762 0.022 0.000 1.861 127 H HN 1.422 nan 8.280 nan 0.000 0.546 128 A N 1.891 124.847 122.820 0.226 0.000 2.462 128 A HA 0.536 4.856 4.320 -0.000 0.000 0.243 128 A C 0.164 177.877 177.584 0.215 0.000 1.076 128 A CA 0.132 52.264 52.037 0.158 0.000 0.773 128 A CB -0.692 18.380 19.000 0.120 0.000 1.010 128 A HN 0.831 nan 8.150 nan 0.000 0.493 129 I N -0.509 120.139 120.570 0.130 0.000 2.865 129 I HA 0.665 4.834 4.170 -0.000 0.000 0.302 129 I C 0.222 176.406 176.117 0.112 0.000 1.140 129 I CA -0.746 60.623 61.300 0.115 0.000 1.021 129 I CB 2.081 40.109 38.000 0.046 0.000 1.233 129 I HN 0.642 nan 8.210 nan 0.000 0.427 130 S N 2.981 118.724 115.700 0.071 0.000 2.606 130 S HA 0.449 4.919 4.470 -0.000 0.000 0.257 130 S C 1.240 175.846 174.600 0.010 0.000 1.327 130 S CA 0.020 58.256 58.200 0.060 0.000 0.984 130 S CB 1.336 64.553 63.200 0.027 0.000 0.941 130 S HN 1.030 nan 8.310 nan 0.000 0.576 131 A N 1.021 123.851 122.820 0.016 0.000 1.969 131 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 131 A C 2.377 179.830 177.584 -0.217 0.000 1.169 131 A CA 1.515 53.468 52.037 -0.141 0.000 0.635 131 A CB -1.648 17.367 19.000 0.026 0.000 0.810 131 A HN 1.290 nan 8.150 nan 0.000 0.445 132 A N 0.309 123.066 122.820 -0.106 0.000 1.858 132 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 132 A C 1.887 179.408 177.584 -0.105 0.000 1.190 132 A CA 1.667 53.649 52.037 -0.091 0.000 0.617 132 A CB -0.596 18.376 19.000 -0.046 0.000 0.827 132 A HN 0.625 nan 8.150 nan 0.000 0.443 133 E N -0.161 119.985 120.200 -0.089 0.000 2.153 133 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 133 E C 2.151 178.675 176.600 -0.126 0.000 0.988 133 E CA 0.801 57.156 56.400 -0.075 0.000 0.811 133 E CB -0.294 29.388 29.700 -0.031 0.000 0.746 133 E HN 0.623 nan 8.360 nan 0.000 0.466 134 A N 1.435 124.110 122.820 -0.242 0.000 2.019 134 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 134 A C 2.323 179.741 177.584 -0.275 0.000 1.164 134 A CA 1.336 53.154 52.037 -0.364 0.000 0.644 134 A CB -0.389 18.032 19.000 -0.965 0.000 0.805 134 A HN 0.274 nan 8.150 nan 0.000 0.449 135 A N -0.276 122.408 122.820 -0.226 0.000 2.168 135 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 135 A C 0.551 178.088 177.584 -0.079 0.000 1.152 135 A CA 0.245 52.196 52.037 -0.143 0.000 0.716 135 A CB -0.110 18.817 19.000 -0.122 0.000 0.794 135 A HN 0.431 nan 8.150 nan 0.000 0.465 136 E N 0.104 120.262 120.200 -0.070 0.000 2.223 136 E HA 0.187 4.536 4.350 -0.000 0.000 0.282 136 E C -2.076 174.512 176.600 -0.020 0.000 1.046 136 E CA -2.071 54.307 56.400 -0.036 0.000 0.857 136 E CB 0.608 30.290 29.700 -0.030 0.000 1.055 136 E HN 0.124 nan 8.360 nan 0.000 0.409 137 P HA -0.129 nan 4.420 nan 0.000 0.222 137 P C 1.132 178.441 177.300 0.016 0.000 1.147 137 P CA 1.076 64.183 63.100 0.011 0.000 0.790 137 P CB 0.302 32.011 31.700 0.015 0.000 0.780 138 S N -3.072 112.634 115.700 0.010 0.000 2.461 138 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 138 S C 1.012 175.622 174.600 0.017 0.000 1.005 138 S CA 0.583 58.791 58.200 0.014 0.000 0.942 138 S CB -1.112 62.094 63.200 0.010 0.000 0.776 138 S HN 0.021 nan 8.310 nan 0.000 0.514 139 T N 3.162 117.722 114.554 0.010 0.000 2.728 139 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 139 T C -0.386 174.331 174.700 0.028 0.000 0.940 139 T CA -0.355 61.750 62.100 0.010 0.000 1.013 139 T CB 1.264 70.125 68.868 -0.012 0.000 0.912 139 T HN 0.034 nan 8.240 nan 0.000 0.484 140 V N 5.540 125.489 119.914 0.059 0.000 2.427 140 V HA 0.243 4.363 4.120 -0.000 0.000 0.268 140 V C 0.424 176.592 176.094 0.122 0.000 1.046 140 V CA -0.413 61.950 62.300 0.105 0.000 0.970 140 V CB 0.630 32.555 31.823 0.170 0.000 1.001 140 V HN 0.654 nan 8.190 nan 0.000 0.476 141 K N 3.406 123.864 120.400 0.095 0.000 2.087 141 K HA 0.726 5.045 4.320 -0.000 0.000 0.255 141 K C -0.682 175.945 176.600 0.045 0.000 0.988 141 K CA -0.309 56.029 56.287 0.085 0.000 0.915 141 K CB 1.908 34.469 32.500 0.102 0.000 1.043 141 K HN 0.425 nan 8.250 nan 0.000 0.457 142 V N 1.703 121.600 119.914 -0.028 0.000 2.971 142 V HA 0.629 4.749 4.120 -0.000 0.000 0.309 142 V C -1.642 174.342 176.094 -0.183 0.000 1.130 142 V CA -0.741 61.407 62.300 -0.253 0.000 0.964 142 V CB 2.228 33.816 31.823 -0.391 0.000 1.029 142 V HN 0.398 nan 8.190 nan 0.000 0.427 143 V N 6.160 125.935 119.914 -0.231 0.000 2.540 143 V HA 0.740 4.860 4.120 -0.000 0.000 0.302 143 V C -0.145 175.840 176.094 -0.180 0.000 1.035 143 V CA -0.247 61.967 62.300 -0.144 0.000 0.873 143 V CB 1.706 33.486 31.823 -0.071 0.000 0.992 143 V HN 1.026 nan 8.190 nan 0.000 0.428 144 V N 1.703 121.532 119.914 -0.143 0.000 3.113 144 V HA 0.827 4.947 4.120 -0.000 0.000 0.316 144 V C -0.388 175.647 176.094 -0.099 0.000 1.125 144 V CA -0.771 61.447 62.300 -0.137 0.000 1.026 144 V CB 2.111 33.849 31.823 -0.141 0.000 1.080 144 V HN 0.924 nan 8.190 nan 0.000 0.444 145 N N -0.127 118.519 118.700 -0.090 0.000 2.681 145 N HA 0.340 5.080 4.740 -0.000 0.000 0.311 145 N C 1.097 176.568 175.510 -0.065 0.000 1.303 145 N CA 0.202 53.211 53.050 -0.068 0.000 0.926 145 N CB -0.186 38.268 38.487 -0.055 0.000 1.136 145 N HN 0.871 nan 8.380 nan 0.000 0.592 146 T N -2.534 111.990 114.554 -0.050 0.000 2.788 146 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 146 T C 1.332 176.003 174.700 -0.049 0.000 1.044 146 T CA 0.994 63.068 62.100 -0.043 0.000 1.139 146 T CB -0.319 68.530 68.868 -0.031 0.000 0.867 146 T HN 0.458 nan 8.240 nan 0.000 0.454 147 R N 1.156 121.623 120.500 -0.055 0.000 2.319 147 R HA 0.172 4.511 4.340 -0.000 0.000 0.204 147 R C 0.608 176.840 176.300 -0.113 0.000 0.954 147 R CA 0.155 56.217 56.100 -0.063 0.000 1.066 147 R CB -0.205 30.067 30.300 -0.048 0.000 0.991 147 R HN 0.571 nan 8.270 nan 0.000 0.486 148 Q N 0.115 119.842 119.800 -0.121 0.000 2.460 148 Q HA -0.156 4.184 4.340 -0.000 0.000 0.248 148 Q C -0.996 174.887 176.000 -0.195 0.000 0.847 148 Q CA 0.769 56.468 55.803 -0.173 0.000 1.214 148 Q CB -1.014 27.577 28.738 -0.246 0.000 1.523 148 Q HN 0.330 nan 8.270 nan 0.000 0.602 149 D N 0.389 120.705 120.400 -0.140 0.000 2.345 149 D HA 0.404 5.044 4.640 -0.000 0.000 0.247 149 D C 0.270 176.496 176.300 -0.123 0.000 1.108 149 D CA 0.339 54.271 54.000 -0.114 0.000 0.894 149 D CB 0.814 41.573 40.800 -0.067 0.000 1.203 149 D HN 0.335 nan 8.370 nan 0.000 0.430 150 A N 2.641 125.384 122.820 -0.128 0.000 2.450 150 A HA 0.173 4.493 4.320 -0.000 0.000 0.255 150 A C 1.266 178.758 177.584 -0.153 0.000 1.096 150 A CA -0.193 51.703 52.037 -0.235 0.000 0.778 150 A CB 0.130 18.906 19.000 -0.373 0.000 1.031 150 A HN 0.694 nan 8.150 nan 0.000 0.494 151 L N 1.142 122.269 121.223 -0.160 0.000 2.145 151 L HA 0.179 4.519 4.340 -0.000 0.000 0.201 151 L C 0.354 177.253 176.870 0.049 0.000 1.075 151 L CA 0.942 55.754 54.840 -0.047 0.000 0.773 151 L CB -0.104 41.932 42.059 -0.038 0.000 0.936 151 L HN 0.794 nan 8.230 nan 0.000 0.451 152 Y N -1.555 118.599 120.300 -0.245 0.000 2.641 152 Y HA 0.425 4.975 4.550 -0.000 0.000 0.333 152 Y C -1.732 173.964 175.900 -0.340 0.000 1.174 152 Y CA -1.792 56.208 58.100 -0.167 0.000 1.057 152 Y CB 1.275 39.703 38.460 -0.054 0.000 1.322 152 Y HN -0.216 nan 8.280 nan 0.000 0.457 153 F N 2.633 122.135 119.950 -0.747 0.000 2.507 153 F HA 0.719 5.246 4.527 -0.000 0.000 0.325 153 F C 0.027 175.393 175.800 -0.722 0.000 1.116 153 F CA -0.494 57.179 58.000 -0.545 0.000 0.930 153 F CB 2.223 40.979 39.000 -0.408 0.000 1.146 153 F HN 0.373 nan 8.300 nan 0.000 0.447 154 S N 1.782 117.402 115.700 -0.133 0.000 2.547 154 S HA 0.441 4.911 4.470 -0.000 0.000 0.270 154 S C 0.316 174.949 174.600 0.055 0.000 1.150 154 S CA -0.777 57.404 58.200 -0.030 0.000 0.850 154 S CB 1.483 64.776 63.200 0.155 0.000 1.118 154 S HN 0.740 nan 8.310 nan 0.000 0.461 155 R N 0.883 121.422 120.500 0.065 0.000 2.240 155 R HA 0.216 4.556 4.340 -0.000 0.000 0.203 155 R C 0.409 176.744 176.300 0.058 0.000 1.011 155 R CA 0.254 56.388 56.100 0.056 0.000 1.007 155 R CB 0.013 30.343 30.300 0.050 0.000 0.911 155 R HN 0.391 nan 8.270 nan 0.000 0.468 156 S N 1.585 117.340 115.700 0.091 0.000 2.580 156 S HA 0.195 4.665 4.470 -0.000 0.000 0.274 156 S C -2.372 172.286 174.600 0.096 0.000 1.329 156 S CA -1.107 57.151 58.200 0.098 0.000 1.036 156 S CB 1.195 64.479 63.200 0.140 0.000 0.919 156 S HN -0.085 nan 8.310 nan 0.000 0.515 157 P HA 0.222 nan 4.420 nan 0.000 0.273 157 P C -0.783 176.656 177.300 0.231 0.000 1.319 157 P CA 0.018 63.150 63.100 0.054 0.000 0.885 157 P CB -0.399 31.257 31.700 -0.074 0.000 1.015 158 I N 2.133 122.877 120.570 0.290 0.000 2.474 158 I HA 0.677 4.847 4.170 -0.000 0.000 0.294 158 I C -2.579 173.679 176.117 0.235 0.000 1.005 158 I CA -3.337 58.119 61.300 0.259 0.000 1.113 158 I CB 2.712 40.827 38.000 0.193 0.000 1.289 158 I HN 0.054 nan 8.210 nan 0.000 0.436 159 P HA 0.068 nan 4.420 nan 0.000 0.274 159 P C -1.137 176.267 177.300 0.173 0.000 1.237 159 P CA -0.047 63.095 63.100 0.069 0.000 0.793 159 P CB 0.728 32.398 31.700 -0.049 0.000 0.977 160 Y N 4.089 124.437 120.300 0.080 0.000 2.526 160 Y HA 0.102 4.652 4.550 -0.000 0.000 0.330 160 Y C -1.146 174.800 175.900 0.077 0.000 1.156 160 Y CA -1.335 56.821 58.100 0.094 0.000 1.419 160 Y CB 0.187 38.680 38.460 0.055 0.000 1.250 160 Y HN 0.271 nan 8.280 nan 0.000 0.540 161 P HA 0.072 nan 4.420 nan 0.000 0.225 161 P C 0.125 177.380 177.300 -0.076 0.000 1.768 161 P CA 0.044 63.052 63.100 -0.153 0.000 0.943 161 P CB 0.334 31.948 31.700 -0.143 0.000 1.936 162 R N 2.261 122.873 120.500 0.186 0.000 2.081 162 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 162 R C 0.529 176.887 176.300 0.097 0.000 1.131 162 R CA 1.392 57.634 56.100 0.237 0.000 0.960 162 R CB -0.217 30.225 30.300 0.236 0.000 0.856 162 R HN 0.161 nan 8.270 nan 0.000 0.436 163 N N 0.452 119.188 118.700 0.061 0.000 2.816 163 N HA 0.200 4.939 4.740 -0.000 0.000 0.236 163 N C -0.150 175.367 175.510 0.010 0.000 1.076 163 N CA 0.505 53.573 53.050 0.029 0.000 0.902 163 N CB 1.631 40.130 38.487 0.021 0.000 1.149 163 N HN 0.267 nan 8.380 nan 0.000 0.506 164 A N 2.298 125.123 122.820 0.008 0.000 1.884 164 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 164 A C 1.958 179.545 177.584 0.005 0.000 1.197 164 A CA 1.642 53.683 52.037 0.005 0.000 0.637 164 A CB -0.304 18.699 19.000 0.006 0.000 0.827 164 A HN 0.659 nan 8.150 nan 0.000 0.450 165 E N -0.290 119.912 120.200 0.003 0.000 2.333 165 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 165 E C 1.169 177.760 176.600 -0.015 0.000 1.007 165 E CA 1.313 57.713 56.400 -0.001 0.000 0.845 165 E CB -0.257 29.443 29.700 0.001 0.000 0.766 165 E HN 0.492 nan 8.360 nan 0.000 0.507 166 K N 0.644 121.029 120.400 -0.024 0.000 2.323 166 K HA 0.243 4.562 4.320 -0.000 0.000 0.197 166 K C 0.785 177.335 176.600 -0.083 0.000 1.043 166 K CA 0.661 56.923 56.287 -0.042 0.000 0.997 166 K CB 0.189 32.670 32.500 -0.032 0.000 0.807 166 K HN 0.178 nan 8.250 nan 0.000 0.497 167 A N 2.244 124.998 122.820 -0.110 0.000 2.450 167 A HA 0.244 4.564 4.320 -0.000 0.000 0.255 167 A C -0.052 177.340 177.584 -0.319 0.000 1.096 167 A CA -0.076 51.805 52.037 -0.259 0.000 0.778 167 A CB 0.132 18.956 19.000 -0.294 0.000 1.031 167 A HN 0.209 nan 8.150 nan 0.000 0.494 168 R N 2.344 122.585 120.500 -0.431 0.000 2.513 168 R HA 0.541 4.881 4.340 -0.000 0.000 0.301 168 R C -1.856 174.179 176.300 -0.441 0.000 0.968 168 R CA -0.441 55.482 56.100 -0.294 0.000 0.872 168 R CB 0.957 31.171 30.300 -0.144 0.000 1.177 168 R HN 0.720 nan 8.270 nan 0.000 0.444 169 Y N 3.566 123.856 120.300 -0.016 0.000 2.419 169 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 169 Y C -0.060 175.821 175.900 -0.031 0.000 1.162 169 Y CA -0.767 57.318 58.100 -0.024 0.000 1.174 169 Y CB 1.764 40.210 38.460 -0.023 0.000 1.228 169 Y HN 0.296 nan 8.280 nan 0.000 0.473 170 L N 3.002 124.294 121.223 0.116 0.000 2.406 170 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 170 L C -0.603 176.259 176.870 -0.014 0.000 0.980 170 L CA -0.878 53.973 54.840 0.018 0.000 0.831 170 L CB 2.013 44.066 42.059 -0.010 0.000 1.253 170 L HN 0.528 nan 8.230 nan 0.000 0.406 171 K N 2.058 122.368 120.400 -0.150 0.000 2.201 171 K HA 0.245 4.565 4.320 -0.000 0.000 0.278 171 K C -0.560 175.978 176.600 -0.103 0.000 1.027 171 K CA -0.591 55.592 56.287 -0.174 0.000 0.909 171 K CB 0.864 33.136 32.500 -0.381 0.000 1.062 171 K HN 0.508 nan 8.250 nan 0.000 0.465 172 H N 2.823 121.861 119.070 -0.055 0.000 2.690 172 H HA 0.200 4.756 4.556 -0.000 0.000 0.314 172 H C -1.215 174.093 175.328 -0.035 0.000 1.069 172 H CA -0.234 55.821 56.048 0.012 0.000 1.436 172 H CB 0.733 30.585 29.762 0.149 0.000 1.462 172 H HN 0.231 nan 8.280 nan 0.000 0.511 173 V N 5.719 125.389 119.914 -0.407 0.000 2.333 173 V HA 0.210 4.330 4.120 -0.000 0.000 0.274 173 V C 1.307 176.981 176.094 -0.701 0.000 1.028 173 V CA -0.005 62.067 62.300 -0.380 0.000 0.851 173 V CB 1.310 33.067 31.823 -0.109 0.000 1.000 173 V HN 1.094 nan 8.190 nan 0.000 0.456 174 G N 6.290 114.722 108.800 -0.613 0.000 3.211 174 G HA2 0.091 4.051 3.960 -0.000 0.000 0.235 174 G HA3 0.091 4.051 3.960 -0.000 0.000 0.235 174 G C 0.167 174.911 174.900 -0.260 0.000 1.032 174 G CA 0.141 44.962 45.100 -0.466 0.000 1.819 174 G HN 0.615 nan 8.290 nan 0.000 0.590 175 I N -0.092 120.259 120.570 -0.365 0.000 2.404 175 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 175 I C -0.757 175.187 176.117 -0.287 0.000 0.992 175 I CA -0.998 60.210 61.300 -0.154 0.000 1.149 175 I CB 1.649 39.599 38.000 -0.083 0.000 1.315 175 I HN 0.034 nan 8.210 nan 0.000 0.446 176 Y N 3.720 123.999 120.300 -0.035 0.000 2.570 176 Y HA 0.764 5.314 4.550 -0.000 0.000 0.345 176 Y C 0.032 175.826 175.900 -0.177 0.000 1.014 176 Y CA -1.051 56.945 58.100 -0.175 0.000 1.063 176 Y CB 2.062 40.273 38.460 -0.415 0.000 1.272 176 Y HN 0.521 nan 8.280 nan 0.000 0.477 177 A N 1.710 124.473 122.820 -0.094 0.000 2.353 177 A HA 0.775 5.095 4.320 -0.000 0.000 0.299 177 A C -2.113 175.407 177.584 -0.108 0.000 1.089 177 A CA -0.598 51.431 52.037 -0.014 0.000 0.736 177 A CB 0.220 19.237 19.000 0.028 0.000 1.195 177 A HN 0.678 nan 8.150 nan 0.000 0.447 178 Y N 0.895 121.290 120.300 0.157 0.000 2.393 178 Y HA 0.634 5.184 4.550 -0.000 0.000 0.341 178 Y C 0.611 176.607 175.900 0.161 0.000 0.988 178 Y CA -0.678 57.501 58.100 0.132 0.000 1.078 178 Y CB 1.728 40.225 38.460 0.062 0.000 1.203 178 Y HN 0.809 nan 8.280 nan 0.000 0.453 179 R N 1.379 122.050 120.500 0.284 0.000 2.582 179 R HA 0.213 4.553 4.340 -0.000 0.000 0.271 179 R C 1.582 178.025 176.300 0.238 0.000 1.078 179 R CA -0.128 56.099 56.100 0.210 0.000 1.127 179 R CB 0.541 30.930 30.300 0.147 0.000 1.038 179 R HN 0.813 nan 8.270 nan 0.000 0.500 180 R N 1.920 122.560 120.500 0.233 0.000 2.096 180 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 180 R C 1.076 177.433 176.300 0.095 0.000 1.139 180 R CA 2.396 58.634 56.100 0.229 0.000 0.952 180 R CB -0.298 30.138 30.300 0.227 0.000 0.854 180 R HN 0.881 nan 8.270 nan 0.000 0.436 181 D N -0.294 120.159 120.400 0.089 0.000 2.221 181 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 181 D C 1.760 178.096 176.300 0.059 0.000 0.982 181 D CA 1.151 55.188 54.000 0.062 0.000 0.857 181 D CB -0.212 40.626 40.800 0.063 0.000 0.934 181 D HN 0.252 nan 8.370 nan 0.000 0.475 182 V N 1.115 121.081 119.914 0.087 0.000 2.358 182 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 182 V C 2.803 178.926 176.094 0.048 0.000 1.047 182 V CA 0.997 63.361 62.300 0.107 0.000 1.035 182 V CB -0.486 31.453 31.823 0.193 0.000 0.658 182 V HN 0.184 nan 8.190 nan 0.000 0.452 183 L N -0.556 120.628 121.223 -0.066 0.000 2.109 183 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 183 L C 2.656 179.446 176.870 -0.133 0.000 1.086 183 L CA 1.403 56.109 54.840 -0.223 0.000 0.760 183 L CB -0.599 41.192 42.059 -0.446 0.000 0.910 183 L HN 0.342 nan 8.230 nan 0.000 0.437 184 Q N -0.151 119.594 119.800 -0.091 0.000 2.226 184 Q HA -0.145 4.194 4.340 -0.000 0.000 0.204 184 Q C 1.386 177.397 176.000 0.019 0.000 0.975 184 Q CA 1.069 56.846 55.803 -0.044 0.000 0.866 184 Q CB -0.045 28.686 28.738 -0.011 0.000 0.915 184 Q HN 0.508 nan 8.270 nan 0.000 0.440 185 N N -0.854 117.868 118.700 0.036 0.000 2.236 185 N HA -0.027 4.713 4.740 -0.000 0.000 0.196 185 N C 0.867 176.409 175.510 0.054 0.000 1.114 185 N CA 0.089 53.164 53.050 0.042 0.000 0.859 185 N CB 0.265 38.774 38.487 0.038 0.000 0.982 185 N HN 0.262 nan 8.380 nan 0.000 0.493 186 Y N 2.757 123.017 120.300 -0.066 0.000 2.128 186 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 186 Y C 2.633 178.500 175.900 -0.054 0.000 1.154 186 Y CA 2.057 60.110 58.100 -0.078 0.000 1.149 186 Y CB -0.301 38.069 38.460 -0.149 0.000 0.976 186 Y HN 0.088 nan 8.280 nan 0.000 0.505 187 S N -0.508 115.244 115.700 0.088 0.000 2.440 187 S HA -0.264 4.205 4.470 -0.000 0.000 0.238 187 S C 1.621 176.187 174.600 -0.056 0.000 1.010 187 S CA 1.572 59.785 58.200 0.021 0.000 0.972 187 S CB -0.528 62.715 63.200 0.071 0.000 0.774 187 S HN 0.691 nan 8.310 nan 0.000 0.501 188 Q N 0.285 120.048 119.800 -0.061 0.000 2.398 188 Q HA 0.295 4.635 4.340 -0.000 0.000 0.204 188 Q C 0.047 175.988 176.000 -0.098 0.000 0.932 188 Q CA 0.071 55.838 55.803 -0.059 0.000 0.916 188 Q CB -0.085 28.636 28.738 -0.029 0.000 1.024 188 Q HN 0.581 nan 8.270 nan 0.000 0.504 189 L N 3.561 124.679 121.223 -0.176 0.000 2.416 189 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 189 L C -1.908 174.858 176.870 -0.174 0.000 1.161 189 L CA -1.541 53.185 54.840 -0.190 0.000 0.845 189 L CB -0.193 41.688 42.059 -0.297 0.000 1.119 189 L HN -0.035 nan 8.230 nan 0.000 0.464 190 P HA 0.226 nan 4.420 nan 0.000 0.284 190 P C -0.849 176.403 177.300 -0.079 0.000 1.258 190 P CA -0.718 62.334 63.100 -0.082 0.000 0.824 190 P CB 1.071 32.742 31.700 -0.049 0.000 1.038 191 E N 0.594 120.758 120.200 -0.060 0.000 2.413 191 E HA 0.179 4.529 4.350 -0.000 0.000 0.263 191 E C 0.383 176.971 176.600 -0.019 0.000 1.015 191 E CA 0.152 56.528 56.400 -0.041 0.000 0.916 191 E CB 0.409 30.095 29.700 -0.023 0.000 0.947 191 E HN 0.471 nan 8.360 nan 0.000 0.440 192 S N 2.804 118.501 115.700 -0.005 0.000 2.638 192 S HA 0.196 4.666 4.470 -0.000 0.000 0.298 192 S C 0.908 175.524 174.600 0.028 0.000 1.111 192 S CA -0.925 57.283 58.200 0.014 0.000 1.027 192 S CB 1.673 64.891 63.200 0.029 0.000 1.064 192 S HN 0.619 nan 8.310 nan 0.000 0.525 193 M N 1.100 120.719 119.600 0.032 0.000 2.080 193 M HA 0.016 4.496 4.480 -0.000 0.000 0.260 193 M C -1.276 175.059 176.300 0.059 0.000 1.068 193 M CA 1.734 57.056 55.300 0.037 0.000 1.109 193 M CB -2.358 30.261 32.600 0.031 0.000 1.342 193 M HN 0.494 nan 8.290 nan 0.000 0.405 194 P HA -0.131 nan 4.420 nan 0.000 0.220 194 P C 1.323 178.689 177.300 0.110 0.000 1.148 194 P CA 1.214 64.397 63.100 0.138 0.000 0.803 194 P CB -0.251 31.585 31.700 0.227 0.000 0.782 195 E N 0.181 120.427 120.200 0.076 0.000 2.028 195 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 195 E C 1.936 178.561 176.600 0.041 0.000 0.988 195 E CA 1.174 57.602 56.400 0.048 0.000 0.799 195 E CB -0.262 29.456 29.700 0.030 0.000 0.755 195 E HN 0.260 nan 8.360 nan 0.000 0.447 196 Q N -0.120 119.702 119.800 0.038 0.000 2.124 196 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 196 Q C 2.087 178.109 176.000 0.038 0.000 0.977 196 Q CA 1.344 57.166 55.803 0.032 0.000 0.850 196 Q CB -0.093 28.660 28.738 0.026 0.000 0.901 196 Q HN 0.316 nan 8.270 nan 0.000 0.429 197 A N 1.226 124.076 122.820 0.049 0.000 1.855 197 A HA -0.146 4.174 4.320 -0.000 0.000 0.213 197 A C 1.884 179.502 177.584 0.058 0.000 1.195 197 A CA 1.011 53.080 52.037 0.054 0.000 0.610 197 A CB -0.181 18.857 19.000 0.064 0.000 0.837 197 A HN 0.188 nan 8.150 nan 0.000 0.444 198 E N -0.377 119.864 120.200 0.069 0.000 2.216 198 E HA -0.012 4.337 4.350 -0.000 0.000 0.192 198 E C 0.193 176.818 176.600 0.042 0.000 0.988 198 E CA 0.816 57.253 56.400 0.062 0.000 0.834 198 E CB -0.046 29.692 29.700 0.062 0.000 0.772 198 E HN 0.419 nan 8.360 nan 0.000 0.479 199 S N -0.115 115.608 115.700 0.038 0.000 3.766 199 S HA -0.168 4.302 4.470 -0.000 0.000 0.416 199 S C -0.463 174.152 174.600 0.025 0.000 0.902 199 S CA 0.116 58.334 58.200 0.031 0.000 1.283 199 S CB -1.507 61.712 63.200 0.031 0.000 0.891 199 S HN 0.238 nan 8.310 nan 0.000 0.556 200 L N 1.989 123.222 121.223 0.016 0.000 2.504 200 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 200 L C 1.011 177.873 176.870 -0.013 0.000 0.975 200 L CA -0.476 54.361 54.840 -0.005 0.000 0.864 200 L CB 1.496 43.533 42.059 -0.035 0.000 1.212 200 L HN 0.447 nan 8.230 nan 0.000 0.416 201 E N 2.252 122.451 120.200 -0.003 0.000 2.153 201 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 201 E C 1.669 178.264 176.600 -0.008 0.000 0.988 201 E CA 1.509 57.915 56.400 0.010 0.000 0.811 201 E CB 0.372 30.086 29.700 0.024 0.000 0.746 201 E HN 0.737 nan 8.360 nan 0.000 0.466 202 Q N 0.528 120.280 119.800 -0.081 0.000 2.291 202 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 202 Q C 2.014 177.970 176.000 -0.073 0.000 0.976 202 Q CA 1.018 56.742 55.803 -0.132 0.000 0.875 202 Q CB -0.453 28.073 28.738 -0.353 0.000 0.927 202 Q HN 0.430 nan 8.270 nan 0.000 0.450 203 L N 0.521 121.716 121.223 -0.047 0.000 2.465 203 L HA 0.013 4.353 4.340 -0.000 0.000 0.224 203 L C 2.746 179.649 176.870 0.054 0.000 1.145 203 L CA 0.623 55.487 54.840 0.039 0.000 0.834 203 L CB -0.357 41.732 42.059 0.049 0.000 0.944 203 L HN 0.204 nan 8.230 nan 0.000 0.451 204 R N 0.501 121.017 120.500 0.026 0.000 2.148 204 R HA -0.076 4.263 4.340 -0.000 0.000 0.223 204 R C 2.139 178.443 176.300 0.005 0.000 1.088 204 R CA 0.834 56.932 56.100 -0.005 0.000 0.985 204 R CB 0.081 30.346 30.300 -0.058 0.000 0.880 204 R HN 0.347 nan 8.270 nan 0.000 0.451 205 L N -0.135 121.123 121.223 0.058 0.000 2.068 205 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 205 L C 2.504 179.429 176.870 0.091 0.000 1.076 205 L CA 1.055 55.949 54.840 0.090 0.000 0.753 205 L CB -0.269 41.878 42.059 0.146 0.000 0.910 205 L HN 0.204 nan 8.230 nan 0.000 0.439 206 M N -0.316 119.351 119.600 0.112 0.000 2.213 206 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 206 M C 1.959 178.318 176.300 0.099 0.000 1.062 206 M CA 1.654 57.032 55.300 0.129 0.000 1.105 206 M CB -0.723 31.991 32.600 0.190 0.000 1.385 206 M HN 0.280 nan 8.290 nan 0.000 0.417 207 N N 0.999 119.749 118.700 0.083 0.000 2.166 207 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 207 N C 1.410 176.942 175.510 0.037 0.000 1.019 207 N CA 1.648 54.733 53.050 0.058 0.000 0.856 207 N CB 0.002 38.514 38.487 0.042 0.000 0.993 207 N HN 0.302 nan 8.380 nan 0.000 0.426 208 A N -1.092 121.746 122.820 0.031 0.000 2.238 208 A HA 0.381 4.701 4.320 -0.000 0.000 0.208 208 A C 1.494 179.098 177.584 0.034 0.000 1.177 208 A CA 0.681 52.731 52.037 0.021 0.000 0.804 208 A CB -0.654 18.351 19.000 0.007 0.000 0.823 208 A HN 0.515 nan 8.150 nan 0.000 0.482 209 G N -0.854 107.974 108.800 0.047 0.000 2.141 209 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 209 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 209 G C 0.063 174.998 174.900 0.057 0.000 0.982 209 G CA 0.155 45.284 45.100 0.048 0.000 0.662 209 G HN 0.465 nan 8.290 nan 0.000 0.527 210 I N 1.218 121.831 120.570 0.072 0.000 2.396 210 I HA 0.159 4.328 4.170 -0.000 0.000 0.289 210 I C 0.714 176.887 176.117 0.094 0.000 1.056 210 I CA -0.715 60.636 61.300 0.085 0.000 1.365 210 I CB 0.750 38.813 38.000 0.105 0.000 1.407 210 I HN 0.161 nan 8.210 nan 0.000 0.509 211 N N 7.340 126.088 118.700 0.081 0.000 2.513 211 N HA 0.307 5.047 4.740 -0.000 0.000 0.268 211 N C -0.914 174.650 175.510 0.090 0.000 1.180 211 N CA 0.217 53.311 53.050 0.073 0.000 0.948 211 N CB 0.602 39.118 38.487 0.049 0.000 1.083 211 N HN 0.415 nan 8.380 nan 0.000 0.455 212 I N 2.632 123.259 120.570 0.096 0.000 2.448 212 I HA 0.260 4.430 4.170 -0.000 0.000 0.281 212 I C 0.145 176.290 176.117 0.047 0.000 1.027 212 I CA -0.768 60.603 61.300 0.118 0.000 1.111 212 I CB 1.405 39.542 38.000 0.228 0.000 1.236 212 I HN 0.418 nan 8.210 nan 0.000 0.452 213 R N 4.179 124.674 120.500 -0.008 0.000 2.357 213 R HA 0.482 4.822 4.340 -0.000 0.000 0.296 213 R C -0.813 175.344 176.300 -0.238 0.000 1.052 213 R CA -0.082 55.909 56.100 -0.182 0.000 0.988 213 R CB 1.041 31.172 30.300 -0.281 0.000 1.025 213 R HN 0.502 nan 8.270 nan 0.000 0.469 214 T N 5.682 120.052 114.554 -0.307 0.000 2.821 214 T HA 0.331 4.681 4.350 -0.000 0.000 0.307 214 T C -0.786 173.745 174.700 -0.281 0.000 1.034 214 T CA -0.337 61.656 62.100 -0.178 0.000 0.953 214 T CB 0.101 68.927 68.868 -0.068 0.000 0.968 214 T HN 0.309 nan 8.240 nan 0.000 0.462 215 F N 1.923 121.884 119.950 0.019 0.000 2.410 215 F HA 0.340 4.867 4.527 -0.000 0.000 0.348 215 F C 1.095 176.907 175.800 0.020 0.000 1.106 215 F CA -0.941 57.067 58.000 0.013 0.000 1.163 215 F CB 0.796 39.800 39.000 0.007 0.000 1.129 215 F HN 0.450 nan 8.300 nan 0.000 0.516 216 E N 2.991 123.297 120.200 0.177 0.000 2.283 216 E HA 0.523 4.873 4.350 -0.000 0.000 0.278 216 E C -0.907 175.766 176.600 0.121 0.000 1.027 216 E CA -0.529 55.945 56.400 0.124 0.000 0.843 216 E CB 1.238 30.986 29.700 0.080 0.000 1.062 216 E HN 0.548 nan 8.360 nan 0.000 0.401 217 V N 0.115 120.097 119.914 0.114 0.000 3.156 217 V HA 0.861 4.981 4.120 -0.000 0.000 0.311 217 V C -0.230 175.906 176.094 0.071 0.000 1.208 217 V CA -0.868 61.478 62.300 0.078 0.000 1.063 217 V CB 0.996 32.855 31.823 0.059 0.000 1.098 217 V HN 0.767 nan 8.190 nan 0.000 0.452 218 A N 0.366 123.193 122.820 0.012 0.000 2.313 218 A HA 0.808 5.128 4.320 -0.000 0.000 0.261 218 A C 0.812 178.296 177.584 -0.167 0.000 1.090 218 A CA 0.011 52.025 52.037 -0.039 0.000 0.807 218 A CB -0.010 18.962 19.000 -0.046 0.000 1.055 218 A HN 2.425 nan 8.150 nan 0.000 0.492 219 A N 1.251 123.878 122.820 -0.322 0.000 2.566 219 A HA 0.447 4.766 4.320 -0.000 0.000 0.245 219 A C 0.996 178.298 177.584 -0.471 0.000 1.056 219 A CA 0.741 52.309 52.037 -0.782 0.000 0.757 219 A CB -0.914 17.797 19.000 -0.481 0.000 0.979 219 A HN 1.473 nan 8.150 nan 0.000 0.508 220 T N 1.179 115.447 114.554 -0.477 0.000 2.847 220 T HA 0.625 4.975 4.350 -0.000 0.000 0.279 220 T C 0.679 175.316 174.700 -0.106 0.000 0.984 220 T CA -0.133 61.870 62.100 -0.162 0.000 0.988 220 T CB 1.336 70.183 68.868 -0.036 0.000 1.040 220 T HN 1.132 nan 8.240 nan 0.000 0.528 221 G N 1.041 109.804 108.800 -0.062 0.000 2.507 221 G HA2 0.555 4.514 3.960 -0.000 0.000 0.271 221 G HA3 0.555 4.514 3.960 -0.000 0.000 0.271 221 G C -2.210 172.675 174.900 -0.025 0.000 1.189 221 G CA -1.369 43.703 45.100 -0.046 0.000 0.859 221 G HN 0.777 nan 8.290 nan 0.000 0.542 222 P HA 0.255 nan 4.420 nan 0.000 0.272 222 P C 0.366 177.657 177.300 -0.016 0.000 1.223 222 P CA -0.049 63.044 63.100 -0.012 0.000 0.784 222 P CB 1.268 32.959 31.700 -0.014 0.000 0.923 223 G N 0.298 109.093 108.800 -0.008 0.000 2.511 223 G HA2 0.475 4.434 3.960 -0.000 0.000 0.316 223 G HA3 0.475 4.434 3.960 -0.000 0.000 0.316 223 G C -0.958 173.935 174.900 -0.011 0.000 1.210 223 G CA -0.649 44.445 45.100 -0.009 0.000 0.969 223 G HN 0.362 nan 8.290 nan 0.000 0.492 224 V N 1.305 121.213 119.914 -0.010 0.000 2.293 224 V HA 0.273 4.392 4.120 -0.000 0.000 0.275 224 V C -0.372 175.717 176.094 -0.009 0.000 1.021 224 V CA -0.247 62.046 62.300 -0.013 0.000 0.815 224 V CB 0.812 32.624 31.823 -0.017 0.000 1.025 224 V HN 0.908 nan 8.190 nan 0.000 0.448 225 D N 1.911 122.306 120.400 -0.007 0.000 2.403 225 D HA 0.104 4.744 4.640 -0.000 0.000 0.280 225 D C 0.928 177.224 176.300 -0.007 0.000 1.091 225 D CA 0.343 54.340 54.000 -0.005 0.000 0.884 225 D CB 0.326 41.126 40.800 0.001 0.000 1.427 225 D HN 0.578 nan 8.370 nan 0.000 0.504 226 T N -2.269 112.280 114.554 -0.007 0.000 2.940 226 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 226 T C -2.123 172.571 174.700 -0.010 0.000 1.033 226 T CA -1.970 60.125 62.100 -0.007 0.000 1.033 226 T CB 2.525 71.390 68.868 -0.004 0.000 1.079 226 T HN -0.266 nan 8.240 nan 0.000 0.496 227 P HA 0.092 nan 4.420 nan 0.000 0.234 227 P C 1.174 178.468 177.300 -0.010 0.000 1.167 227 P CA 0.365 63.459 63.100 -0.010 0.000 0.763 227 P CB -0.176 31.519 31.700 -0.008 0.000 0.835 228 A N -0.527 122.288 122.820 -0.009 0.000 1.935 228 A HA -0.044 4.275 4.320 -0.000 0.000 0.214 228 A C 2.363 179.940 177.584 -0.011 0.000 1.178 228 A CA 0.968 53.000 52.037 -0.009 0.000 0.640 228 A CB -1.353 17.643 19.000 -0.006 0.000 0.825 228 A HN 0.219 nan 8.150 nan 0.000 0.447 229 C N -1.089 118.204 119.300 -0.012 0.000 2.450 229 C HA 0.021 4.481 4.460 -0.000 0.000 0.279 229 C C 2.491 177.469 174.990 -0.021 0.000 1.335 229 C CA 0.953 59.962 59.018 -0.015 0.000 1.749 229 C CB -1.206 26.527 27.740 -0.013 0.000 1.963 229 C HN 0.661 nan 8.230 nan 0.000 0.501 230 L N 1.358 122.569 121.223 -0.020 0.000 2.083 230 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 230 L C 2.414 179.269 176.870 -0.025 0.000 1.083 230 L CA 2.028 56.854 54.840 -0.024 0.000 0.752 230 L CB -0.680 41.367 42.059 -0.020 0.000 0.899 230 L HN 0.246 nan 8.230 nan 0.000 0.433 231 E N -0.207 119.981 120.200 -0.020 0.000 2.152 231 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 231 E C 2.131 178.717 176.600 -0.022 0.000 0.983 231 E CA 0.955 57.343 56.400 -0.019 0.000 0.818 231 E CB -0.139 29.553 29.700 -0.014 0.000 0.758 231 E HN 0.547 nan 8.360 nan 0.000 0.467 232 K N 0.834 121.220 120.400 -0.023 0.000 2.057 232 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 232 K C 2.095 178.674 176.600 -0.034 0.000 1.050 232 K CA 0.881 57.154 56.287 -0.025 0.000 0.935 232 K CB 0.114 32.602 32.500 -0.021 0.000 0.715 232 K HN -0.105 nan 8.250 nan 0.000 0.439 233 V N 1.307 121.196 119.914 -0.041 0.000 2.427 233 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 233 V C 2.293 178.344 176.094 -0.072 0.000 1.051 233 V CA 1.712 63.976 62.300 -0.060 0.000 1.048 233 V CB -0.471 31.311 31.823 -0.068 0.000 0.666 233 V HN 0.324 nan 8.190 nan 0.000 0.456 234 R N 0.037 120.502 120.500 -0.059 0.000 2.081 234 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 234 R C 2.437 178.711 176.300 -0.044 0.000 1.131 234 R CA 1.485 57.552 56.100 -0.055 0.000 0.960 234 R CB -0.557 29.722 30.300 -0.035 0.000 0.856 234 R HN 0.542 nan 8.270 nan 0.000 0.436 235 A N 1.087 123.886 122.820 -0.035 0.000 1.877 235 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 235 A C 2.146 179.711 177.584 -0.032 0.000 1.186 235 A CA 1.134 53.154 52.037 -0.028 0.000 0.620 235 A CB -0.502 18.484 19.000 -0.023 0.000 0.822 235 A HN 0.177 nan 8.150 nan 0.000 0.443 236 L N -1.184 120.016 121.223 -0.039 0.000 2.141 236 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 236 L C 2.627 179.469 176.870 -0.048 0.000 1.094 236 L CA 1.092 55.907 54.840 -0.041 0.000 0.763 236 L CB -0.377 41.655 42.059 -0.045 0.000 0.908 236 L HN 0.405 nan 8.230 nan 0.000 0.437 237 M N -1.165 118.397 119.600 -0.064 0.000 2.558 237 M HA 0.002 4.482 4.480 -0.000 0.000 0.255 237 M C 2.237 178.512 176.300 -0.043 0.000 1.113 237 M CA 0.749 56.006 55.300 -0.072 0.000 1.097 237 M CB -0.152 32.365 32.600 -0.139 0.000 1.426 237 M HN 0.269 nan 8.290 nan 0.000 0.488 238 A N 1.030 123.830 122.820 -0.034 0.000 1.903 238 A HA -0.161 4.159 4.320 -0.000 0.000 0.213 238 A C 2.021 179.596 177.584 -0.015 0.000 1.185 238 A CA 1.072 53.098 52.037 -0.018 0.000 0.628 238 A CB -0.533 18.457 19.000 -0.016 0.000 0.830 238 A HN 0.633 nan 8.150 nan 0.000 0.446 239 Q N -0.481 119.308 119.800 -0.018 0.000 2.435 239 Q HA 0.006 4.346 4.340 -0.000 0.000 0.207 239 Q C 1.394 177.385 176.000 -0.016 0.000 0.956 239 Q CA 1.201 56.995 55.803 -0.016 0.000 0.917 239 Q CB -0.265 28.463 28.738 -0.017 0.000 0.997 239 Q HN 0.726 nan 8.270 nan 0.000 0.497 240 E N 0.540 120.729 120.200 -0.019 0.000 2.511 240 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 240 E C -0.108 176.486 176.600 -0.010 0.000 1.066 240 E CA -0.110 56.279 56.400 -0.017 0.000 0.871 240 E CB 0.294 29.980 29.700 -0.023 0.000 0.863 240 E HN 0.380 nan 8.360 nan 0.000 0.520 241 L N 0.000 121.219 121.223 -0.007 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 241 L CB 0.000 42.060 42.059 0.002 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502