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 1gqc_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 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 K N 2.976 123.351 120.400 -0.041 0.000 2.249 2 K HA 0.744 5.064 4.320 -0.000 0.000 0.280 2 K C -0.347 176.195 176.600 -0.097 0.000 1.033 2 K CA -0.180 56.072 56.287 -0.058 0.000 0.946 2 K CB 0.829 33.296 32.500 -0.055 0.000 1.005 2 K HN 0.550 nan 8.250 nan 0.000 0.469 3 A N 3.522 126.289 122.820 -0.088 0.000 2.393 3 A HA 0.585 4.904 4.320 -0.000 0.000 0.306 3 A C -1.060 176.473 177.584 -0.085 0.000 1.050 3 A CA -0.735 51.239 52.037 -0.105 0.000 0.724 3 A CB 1.386 20.348 19.000 -0.063 0.000 1.248 3 A HN 0.606 nan 8.150 nan 0.000 0.424 4 V N 0.095 119.947 119.914 -0.103 0.000 2.962 4 V HA 0.807 4.927 4.120 -0.000 0.000 0.313 4 V C -0.646 175.492 176.094 0.074 0.000 1.099 4 V CA -0.879 61.426 62.300 0.009 0.000 0.971 4 V CB 1.636 33.499 31.823 0.067 0.000 1.028 4 V HN 0.746 nan 8.190 nan 0.000 0.430 5 I N 2.482 123.123 120.570 0.119 0.000 2.412 5 I HA 0.660 4.830 4.170 -0.000 0.000 0.296 5 I C -0.847 175.406 176.117 0.227 0.000 0.987 5 I CA -0.940 60.438 61.300 0.130 0.000 1.180 5 I CB 2.097 40.125 38.000 0.046 0.000 1.340 5 I HN 0.490 nan 8.210 nan 0.000 0.455 6 V N 7.193 127.236 119.914 0.215 0.000 2.531 6 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 6 V C -0.275 175.924 176.094 0.175 0.000 1.034 6 V CA -0.474 61.963 62.300 0.227 0.000 0.865 6 V CB 2.086 34.020 31.823 0.184 0.000 0.995 6 V HN 0.457 nan 8.190 nan 0.000 0.424 7 I N 6.224 126.909 120.570 0.192 0.000 2.371 7 I HA 0.356 4.526 4.170 -0.000 0.000 0.282 7 I C -2.568 173.628 176.117 0.132 0.000 1.031 7 I CA -1.927 59.469 61.300 0.161 0.000 1.180 7 I CB 1.993 40.113 38.000 0.200 0.000 1.336 7 I HN 0.392 nan 8.210 nan 0.000 0.467 8 P HA 0.128 nan 4.420 nan 0.000 0.271 8 P C -0.474 176.871 177.300 0.074 0.000 1.233 8 P CA -0.053 63.081 63.100 0.056 0.000 0.764 8 P CB 0.855 32.566 31.700 0.019 0.000 0.825 9 A N 4.023 126.894 122.820 0.084 0.000 3.370 9 A HA 0.264 4.584 4.320 -0.000 0.000 0.295 9 A C 0.381 178.023 177.584 0.096 0.000 1.030 9 A CA -0.705 51.386 52.037 0.091 0.000 0.883 9 A CB 0.118 19.187 19.000 0.115 0.000 1.191 9 A HN 0.556 nan 8.150 nan 0.000 0.507 10 R N -0.394 120.156 120.500 0.084 0.000 2.643 10 R HA 0.166 4.506 4.340 -0.000 0.000 0.270 10 R C 0.518 176.892 176.300 0.123 0.000 1.061 10 R CA -0.124 56.040 56.100 0.106 0.000 1.107 10 R CB 0.358 30.711 30.300 0.088 0.000 0.999 10 R HN 0.469 nan 8.270 nan 0.000 0.460 11 Y N 2.530 122.853 120.300 0.038 0.000 2.200 11 Y HA 0.053 4.603 4.550 -0.000 0.000 0.290 11 Y C 1.173 177.091 175.900 0.031 0.000 1.137 11 Y CA 1.706 59.827 58.100 0.034 0.000 1.163 11 Y CB -0.347 38.130 38.460 0.028 0.000 0.988 11 Y HN 0.865 nan 8.280 nan 0.000 0.518 12 G N 0.375 109.245 108.800 0.117 0.000 2.491 12 G HA2 0.348 4.308 3.960 -0.000 0.000 0.242 12 G HA3 0.348 4.308 3.960 -0.000 0.000 0.242 12 G C -1.066 173.811 174.900 -0.038 0.000 1.266 12 G CA 0.298 45.415 45.100 0.029 0.000 0.844 12 G HN 0.307 nan 8.290 nan 0.000 0.571 13 S N 0.078 115.745 115.700 -0.056 0.000 2.535 13 S HA 0.412 4.882 4.470 -0.000 0.000 0.272 13 S C 0.840 175.424 174.600 -0.027 0.000 1.149 13 S CA 0.093 58.267 58.200 -0.043 0.000 0.888 13 S CB 1.640 64.797 63.200 -0.072 0.000 1.110 13 S HN 0.591 nan 8.310 nan 0.000 0.463 14 S N 2.019 117.712 115.700 -0.011 0.000 2.371 14 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 14 S C 1.692 176.287 174.600 -0.008 0.000 1.029 14 S CA 0.861 59.059 58.200 -0.003 0.000 0.978 14 S CB -0.172 63.029 63.200 0.003 0.000 0.833 14 S HN 0.701 nan 8.310 nan 0.000 0.466 15 R N -0.361 120.131 120.500 -0.013 0.000 2.189 15 R HA 0.302 4.642 4.340 -0.000 0.000 0.203 15 R C -0.069 176.217 176.300 -0.022 0.000 1.012 15 R CA 0.434 56.526 56.100 -0.013 0.000 1.015 15 R CB 0.204 30.499 30.300 -0.009 0.000 0.938 15 R HN 0.321 nan 8.270 nan 0.000 0.472 16 L N 1.962 123.162 121.223 -0.038 0.000 2.475 16 L HA 0.345 4.685 4.340 -0.000 0.000 0.253 16 L C -2.572 174.235 176.870 -0.105 0.000 1.483 16 L CA -1.914 52.893 54.840 -0.055 0.000 0.869 16 L CB 1.898 43.928 42.059 -0.047 0.000 1.086 16 L HN -0.254 nan 8.230 nan 0.000 0.514 17 P HA 0.014 nan 4.420 nan 0.000 0.263 17 P C 0.958 178.037 177.300 -0.369 0.000 1.175 17 P CA 0.866 63.845 63.100 -0.201 0.000 0.761 17 P CB 0.632 32.280 31.700 -0.087 0.000 0.794 18 G N 2.275 110.571 108.800 -0.839 0.000 2.221 18 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.265 18 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.265 18 G C 1.140 175.823 174.900 -0.361 0.000 1.041 18 G CA 0.380 44.876 45.100 -1.006 0.000 0.807 18 G HN 0.584 nan 8.290 nan 0.000 0.502 19 K N 0.160 120.405 120.400 -0.260 0.000 2.059 19 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 19 K C 0.033 176.608 176.600 -0.042 0.000 1.050 19 K CA 1.994 58.216 56.287 -0.108 0.000 0.927 19 K CB -0.467 31.989 32.500 -0.074 0.000 0.714 19 K HN 0.446 nan 8.250 nan 0.000 0.447 20 P HA -0.160 nan 4.420 nan 0.000 0.217 20 P C 0.828 178.172 177.300 0.073 0.000 1.148 20 P CA 1.256 64.386 63.100 0.051 0.000 0.828 20 P CB 0.045 31.795 31.700 0.082 0.000 0.783 21 L N -2.259 119.000 121.223 0.060 0.000 2.591 21 L HA 0.087 4.426 4.340 -0.000 0.000 0.228 21 L C 0.865 177.771 176.870 0.059 0.000 1.133 21 L CA -0.302 54.587 54.840 0.082 0.000 0.880 21 L CB -0.586 41.541 42.059 0.114 0.000 1.033 21 L HN -0.043 nan 8.230 nan 0.000 0.450 22 L N 1.286 122.530 121.223 0.035 0.000 2.540 22 L HA -0.054 4.286 4.340 -0.000 0.000 0.276 22 L C 0.717 177.618 176.870 0.052 0.000 1.212 22 L CA 0.320 55.179 54.840 0.031 0.000 0.893 22 L CB 0.098 42.165 42.059 0.014 0.000 1.138 22 L HN 0.144 nan 8.230 nan 0.000 0.491 23 D N 4.818 125.246 120.400 0.047 0.000 2.390 23 D HA 0.260 4.900 4.640 -0.000 0.000 0.249 23 D C -0.593 175.747 176.300 0.068 0.000 1.144 23 D CA -0.032 54.002 54.000 0.058 0.000 0.880 23 D CB 0.873 41.699 40.800 0.043 0.000 1.182 23 D HN 0.304 nan 8.370 nan 0.000 0.451 24 I N 4.049 124.690 120.570 0.120 0.000 2.468 24 I HA -0.006 4.163 4.170 -0.000 0.000 0.285 24 I C 0.646 176.865 176.117 0.171 0.000 1.039 24 I CA -1.000 60.364 61.300 0.107 0.000 1.074 24 I CB 2.078 40.109 38.000 0.052 0.000 1.228 24 I HN 0.367 nan 8.210 nan 0.000 0.436 25 V N 3.345 123.305 119.914 0.076 0.000 5.176 25 V HA -0.284 3.835 4.120 -0.000 0.000 0.252 25 V C 0.911 177.056 176.094 0.086 0.000 0.665 25 V CA 1.226 63.566 62.300 0.068 0.000 0.654 25 V CB -2.348 29.504 31.823 0.048 0.000 0.440 25 V HN 1.469 nan 8.190 nan 0.000 0.806 26 G N -0.753 108.087 108.800 0.067 0.000 2.213 26 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.226 26 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.226 26 G C 0.027 174.926 174.900 -0.002 0.000 0.992 26 G CA 0.266 45.385 45.100 0.032 0.000 0.632 26 G HN 1.070 nan 8.290 nan 0.000 0.511 27 K N 1.301 121.700 120.400 -0.001 0.000 2.422 27 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 27 K C -2.850 173.713 176.600 -0.060 0.000 0.933 27 K CA -2.144 54.055 56.287 -0.146 0.000 0.798 27 K CB 3.262 35.462 32.500 -0.501 0.000 1.238 27 K HN -0.003 nan 8.250 nan 0.000 0.428 28 P HA -0.061 nan 4.420 nan 0.000 0.268 28 P C 0.469 177.810 177.300 0.068 0.000 1.204 28 P CA 0.055 63.179 63.100 0.040 0.000 0.768 28 P CB 0.796 32.540 31.700 0.073 0.000 0.842 29 M N 3.960 123.642 119.600 0.137 0.000 2.113 29 M HA -0.260 4.219 4.480 -0.000 0.000 0.255 29 M C 1.759 178.148 176.300 0.148 0.000 1.073 29 M CA 2.182 57.589 55.300 0.178 0.000 1.091 29 M CB -0.692 31.969 32.600 0.103 0.000 1.309 29 M HN 0.266 nan 8.290 nan 0.000 0.407 30 I N 0.477 121.123 120.570 0.125 0.000 2.399 30 I HA -0.334 3.836 4.170 -0.000 0.000 0.254 30 I C 2.293 178.493 176.117 0.139 0.000 1.146 30 I CA 1.877 63.272 61.300 0.158 0.000 1.412 30 I CB -0.542 37.574 38.000 0.193 0.000 1.076 30 I HN 0.558 nan 8.210 nan 0.000 0.432 31 Q N -0.810 118.964 119.800 -0.043 0.000 2.083 31 Q HA -0.220 4.120 4.340 -0.000 0.000 0.198 31 Q C 2.209 178.050 176.000 -0.264 0.000 0.969 31 Q CA 1.281 56.810 55.803 -0.456 0.000 0.838 31 Q CB -0.165 28.070 28.738 -0.837 0.000 0.900 31 Q HN 0.608 nan 8.270 nan 0.000 0.436 32 H N -0.719 118.293 119.070 -0.098 0.000 2.353 32 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 32 H C 2.184 177.505 175.328 -0.012 0.000 1.090 32 H CA 1.675 57.688 56.048 -0.058 0.000 1.327 32 H CB 0.029 29.768 29.762 -0.038 0.000 1.383 32 H HN 0.162 nan 8.280 nan 0.000 0.508 33 V N 0.471 120.478 119.914 0.155 0.000 2.427 33 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 33 V C 2.224 178.390 176.094 0.120 0.000 1.051 33 V CA 1.559 63.932 62.300 0.122 0.000 1.048 33 V CB -0.784 31.117 31.823 0.130 0.000 0.666 33 V HN 0.327 nan 8.190 nan 0.000 0.456 34 Y N 1.210 121.531 120.300 0.035 0.000 2.163 34 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 34 Y C 2.613 178.515 175.900 0.004 0.000 1.136 34 Y CA 2.064 60.197 58.100 0.055 0.000 1.147 34 Y CB -0.026 38.529 38.460 0.158 0.000 0.987 34 Y HN 0.312 nan 8.280 nan 0.000 0.509 35 E N -0.227 120.022 120.200 0.082 0.000 2.110 35 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 35 E C 2.194 178.763 176.600 -0.051 0.000 0.988 35 E CA 1.317 57.714 56.400 -0.006 0.000 0.804 35 E CB -0.152 29.517 29.700 -0.051 0.000 0.745 35 E HN 0.515 nan 8.360 nan 0.000 0.458 36 R N 0.433 120.916 120.500 -0.028 0.000 2.115 36 R HA -0.007 4.333 4.340 -0.000 0.000 0.226 36 R C 2.358 178.616 176.300 -0.070 0.000 1.100 36 R CA 0.889 56.969 56.100 -0.033 0.000 0.980 36 R CB -0.214 30.084 30.300 -0.004 0.000 0.875 36 R HN 0.084 nan 8.270 nan 0.000 0.445 37 A N 1.303 124.059 122.820 -0.107 0.000 1.972 37 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 37 A C 2.095 179.568 177.584 -0.185 0.000 1.169 37 A CA 1.077 53.028 52.037 -0.144 0.000 0.635 37 A CB -0.439 18.447 19.000 -0.191 0.000 0.810 37 A HN 0.191 nan 8.150 nan 0.000 0.446 38 L N -0.966 120.118 121.223 -0.231 0.000 2.275 38 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 38 L C 2.475 179.280 176.870 -0.108 0.000 1.119 38 L CA 1.022 55.748 54.840 -0.192 0.000 0.790 38 L CB -0.327 41.630 42.059 -0.172 0.000 0.919 38 L HN 0.498 nan 8.230 nan 0.000 0.443 39 Q N -0.782 118.967 119.800 -0.085 0.000 2.451 39 Q HA 0.031 4.371 4.340 -0.000 0.000 0.206 39 Q C 0.220 176.187 176.000 -0.056 0.000 0.947 39 Q CA -0.002 55.766 55.803 -0.058 0.000 0.937 39 Q CB 0.361 29.073 28.738 -0.044 0.000 1.025 39 Q HN 0.244 nan 8.270 nan 0.000 0.511 40 V N 1.890 121.764 119.914 -0.067 0.000 2.470 40 V HA 0.211 4.331 4.120 -0.000 0.000 0.276 40 V C 0.333 176.393 176.094 -0.057 0.000 1.040 40 V CA -0.480 61.784 62.300 -0.059 0.000 1.008 40 V CB 0.527 32.313 31.823 -0.061 0.000 0.990 40 V HN 0.193 nan 8.190 nan 0.000 0.477 41 A N 4.157 126.947 122.820 -0.050 0.000 2.351 41 A HA 0.631 4.951 4.320 -0.000 0.000 0.257 41 A C 1.446 179.003 177.584 -0.046 0.000 1.087 41 A CA 0.389 52.399 52.037 -0.045 0.000 0.798 41 A CB 0.224 19.201 19.000 -0.039 0.000 1.033 41 A HN 2.037 nan 8.150 nan 0.000 0.488 42 G N -0.402 108.373 108.800 -0.041 0.000 2.176 42 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.253 42 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.253 42 G C 0.107 174.982 174.900 -0.042 0.000 0.979 42 G CA 0.212 45.288 45.100 -0.040 0.000 0.641 42 G HN 1.409 nan 8.290 nan 0.000 0.530 43 V N 0.852 120.738 119.914 -0.046 0.000 2.394 43 V HA 0.686 4.806 4.120 -0.000 0.000 0.282 43 V C 1.341 177.408 176.094 -0.046 0.000 1.031 43 V CA 0.351 62.623 62.300 -0.047 0.000 0.881 43 V CB 1.295 33.086 31.823 -0.053 0.000 0.982 43 V HN 0.690 nan 8.190 nan 0.000 0.451 44 A N 4.311 127.110 122.820 -0.035 0.000 1.935 44 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 44 A C 0.717 178.282 177.584 -0.030 0.000 1.178 44 A CA 0.740 52.762 52.037 -0.026 0.000 0.640 44 A CB 0.087 19.081 19.000 -0.011 0.000 0.825 44 A HN 0.814 nan 8.150 nan 0.000 0.447 45 E N -1.382 118.809 120.200 -0.015 0.000 2.356 45 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 45 E C -1.878 174.682 176.600 -0.068 0.000 0.904 45 E CA -0.716 55.648 56.400 -0.060 0.000 0.757 45 E CB 2.655 32.410 29.700 0.092 0.000 1.232 45 E HN -0.039 nan 8.360 nan 0.000 0.442 46 V N 2.088 121.856 119.914 -0.242 0.000 2.444 46 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 46 V C -1.254 174.788 176.094 -0.087 0.000 1.022 46 V CA -0.757 61.450 62.300 -0.155 0.000 0.850 46 V CB 0.560 32.139 31.823 -0.406 0.000 0.992 46 V HN 0.599 nan 8.190 nan 0.000 0.426 47 W N 2.713 124.116 121.300 0.172 0.000 2.844 47 W HA 0.744 5.404 4.660 -0.000 0.000 0.340 47 W C -0.724 175.929 176.519 0.223 0.000 1.093 47 W CA -0.901 56.575 57.345 0.219 0.000 1.212 47 W CB 1.981 31.520 29.460 0.132 0.000 1.422 47 W HN 0.263 nan 8.180 nan 0.000 0.515 48 V N 3.146 123.350 119.914 0.485 0.000 2.328 48 V HA 0.609 4.729 4.120 -0.000 0.000 0.278 48 V C 0.063 176.300 176.094 0.239 0.000 1.021 48 V CA -1.040 61.447 62.300 0.311 0.000 0.838 48 V CB 0.664 32.616 31.823 0.216 0.000 0.999 48 V HN 0.634 nan 8.190 nan 0.000 0.447 49 A N 3.836 126.760 122.820 0.173 0.000 2.316 49 A HA 0.679 4.999 4.320 -0.000 0.000 0.311 49 A C 0.207 177.843 177.584 0.086 0.000 1.339 49 A CA -0.100 51.995 52.037 0.098 0.000 0.960 49 A CB 0.681 19.703 19.000 0.037 0.000 1.152 49 A HN 0.726 nan 8.150 nan 0.000 0.547 50 T N 0.022 114.626 114.554 0.084 0.000 2.905 50 T HA 0.517 4.866 4.350 -0.000 0.000 0.283 50 T C 0.290 175.036 174.700 0.077 0.000 1.031 50 T CA 0.149 62.300 62.100 0.086 0.000 1.002 50 T CB 1.272 70.193 68.868 0.088 0.000 1.200 50 T HN 0.662 nan 8.240 nan 0.000 0.560 51 D N -0.389 120.062 120.400 0.085 0.000 2.498 51 D HA 0.153 4.793 4.640 -0.000 0.000 0.223 51 D C 0.003 176.330 176.300 0.045 0.000 1.125 51 D CA -0.087 53.957 54.000 0.073 0.000 0.835 51 D CB 0.333 41.188 40.800 0.091 0.000 1.086 51 D HN 0.451 nan 8.370 nan 0.000 0.510 52 D N 0.604 121.032 120.400 0.046 0.000 2.362 52 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 52 D C -1.911 174.370 176.300 -0.032 0.000 1.050 52 D CA -2.029 51.959 54.000 -0.021 0.000 0.839 52 D CB 3.174 43.929 40.800 -0.075 0.000 1.283 52 D HN -0.298 nan 8.370 nan 0.000 0.477 53 P HA -0.063 nan 4.420 nan 0.000 0.219 53 P C 1.087 178.356 177.300 -0.053 0.000 1.146 53 P CA 1.020 64.090 63.100 -0.050 0.000 0.808 53 P CB 0.352 32.017 31.700 -0.058 0.000 0.779 54 R N -0.886 119.565 120.500 -0.081 0.000 2.092 54 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 54 R C 2.092 178.401 176.300 0.014 0.000 1.119 54 R CA 0.981 57.051 56.100 -0.050 0.000 0.970 54 R CB -1.048 29.191 30.300 -0.101 0.000 0.864 54 R HN 0.104 nan 8.270 nan 0.000 0.440 55 V N 1.087 121.030 119.914 0.050 0.000 2.307 55 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 55 V C 2.309 178.408 176.094 0.008 0.000 1.045 55 V CA 1.903 64.251 62.300 0.079 0.000 1.024 55 V CB -0.449 31.448 31.823 0.125 0.000 0.651 55 V HN 0.385 nan 8.190 nan 0.000 0.449 56 E N -0.337 119.861 120.200 -0.005 0.000 2.097 56 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 56 E C 2.265 178.814 176.600 -0.085 0.000 1.000 56 E CA 1.563 57.940 56.400 -0.037 0.000 0.804 56 E CB -0.017 29.673 29.700 -0.017 0.000 0.740 56 E HN 0.562 nan 8.360 nan 0.000 0.454 57 Q N -0.103 119.657 119.800 -0.067 0.000 2.046 57 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 57 Q C 2.196 178.126 176.000 -0.116 0.000 0.975 57 Q CA 1.371 57.126 55.803 -0.080 0.000 0.836 57 Q CB -0.503 28.206 28.738 -0.048 0.000 0.896 57 Q HN 0.387 nan 8.270 nan 0.000 0.428 58 A N 0.557 123.329 122.820 -0.081 0.000 1.908 58 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 58 A C 2.460 179.865 177.584 -0.297 0.000 1.181 58 A CA 1.595 53.592 52.037 -0.067 0.000 0.627 58 A CB -0.671 18.357 19.000 0.047 0.000 0.818 58 A HN 0.207 nan 8.150 nan 0.000 0.445 59 V N -0.066 119.592 119.914 -0.427 0.000 2.427 59 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 59 V C 2.561 177.999 176.094 -1.093 0.000 1.051 59 V CA 2.188 63.901 62.300 -0.978 0.000 1.048 59 V CB -0.809 30.703 31.823 -0.518 0.000 0.666 59 V HN 0.671 nan 8.190 nan 0.000 0.456 60 Q N -0.188 119.285 119.800 -0.545 0.000 2.230 60 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 60 Q C 2.336 178.139 176.000 -0.329 0.000 0.963 60 Q CA 1.288 56.857 55.803 -0.389 0.000 0.866 60 Q CB -0.317 28.296 28.738 -0.209 0.000 0.931 60 Q HN 0.651 nan 8.270 nan 0.000 0.452 61 A N 1.212 123.856 122.820 -0.294 0.000 2.015 61 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 61 A C 1.469 179.018 177.584 -0.058 0.000 1.163 61 A CA 0.895 52.850 52.037 -0.136 0.000 0.646 61 A CB -0.493 18.469 19.000 -0.063 0.000 0.806 61 A HN 0.539 nan 8.150 nan 0.000 0.448 62 F N -2.373 117.528 119.950 -0.082 0.000 2.639 62 F HA 0.532 5.059 4.527 -0.000 0.000 0.300 62 F C 1.108 176.857 175.800 -0.086 0.000 1.109 62 F CA -0.594 57.358 58.000 -0.079 0.000 1.335 62 F CB -0.568 38.380 39.000 -0.086 0.000 1.014 62 F HN 0.269 nan 8.300 nan 0.000 0.537 63 G N -0.178 108.569 108.800 -0.089 0.000 2.195 63 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.246 63 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.246 63 G C 0.808 175.620 174.900 -0.148 0.000 0.984 63 G CA -0.174 44.893 45.100 -0.055 0.000 0.633 63 G HN 0.949 nan 8.290 nan 0.000 0.525 64 G N -0.273 108.236 108.800 -0.484 0.000 2.651 64 G HA2 0.488 4.448 3.960 -0.000 0.000 0.260 64 G HA3 0.488 4.448 3.960 -0.000 0.000 0.260 64 G C -0.042 174.573 174.900 -0.475 0.000 1.216 64 G CA -0.228 44.461 45.100 -0.686 0.000 0.913 64 G HN 0.400 nan 8.290 nan 0.000 0.535 65 K N 0.102 120.289 120.400 -0.356 0.000 2.235 65 K HA 0.588 4.908 4.320 -0.000 0.000 0.266 65 K C -0.320 176.274 176.600 -0.011 0.000 0.980 65 K CA -0.311 55.833 56.287 -0.238 0.000 0.849 65 K CB 1.951 34.104 32.500 -0.578 0.000 1.098 65 K HN 0.550 nan 8.250 nan 0.000 0.445 66 A N 3.521 126.421 122.820 0.134 0.000 2.413 66 A HA 0.730 5.050 4.320 -0.000 0.000 0.307 66 A C -1.297 176.488 177.584 0.335 0.000 1.087 66 A CA -0.820 51.352 52.037 0.226 0.000 0.750 66 A CB 1.186 20.211 19.000 0.042 0.000 1.296 66 A HN 0.808 nan 8.150 nan 0.000 0.423 67 I N 2.190 122.903 120.570 0.238 0.000 2.512 67 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 67 I C -0.867 175.275 176.117 0.042 0.000 1.069 67 I CA -0.936 60.414 61.300 0.084 0.000 1.056 67 I CB 1.356 39.282 38.000 -0.123 0.000 1.229 67 I HN 0.607 nan 8.210 nan 0.000 0.429 68 M N 5.940 125.556 119.600 0.027 0.000 2.238 68 M HA 0.272 4.752 4.480 -0.000 0.000 0.347 68 M C 0.182 176.496 176.300 0.023 0.000 1.173 68 M CA 0.330 55.646 55.300 0.026 0.000 1.147 68 M CB 0.542 33.152 32.600 0.018 0.000 1.547 68 M HN 0.675 nan 8.290 nan 0.000 0.455 69 T N 0.617 115.200 114.554 0.048 0.000 2.864 69 T HA 0.590 4.940 4.350 -0.000 0.000 0.299 69 T C -0.205 174.562 174.700 0.112 0.000 1.166 69 T CA -1.216 60.935 62.100 0.085 0.000 1.007 69 T CB 1.436 70.360 68.868 0.093 0.000 1.219 69 T HN 0.608 nan 8.240 nan 0.000 0.506 70 R N 2.061 122.636 120.500 0.125 0.000 2.523 70 R HA 0.048 4.388 4.340 -0.000 0.000 0.281 70 R C 1.014 177.332 176.300 0.030 0.000 0.969 70 R CA 0.139 56.231 56.100 -0.014 0.000 1.093 70 R CB 0.142 30.277 30.300 -0.275 0.000 0.917 70 R HN 0.764 nan 8.270 nan 0.000 0.408 71 N N 1.785 120.483 118.700 -0.003 0.000 2.434 71 N HA -0.090 4.650 4.740 -0.000 0.000 0.196 71 N C -0.361 175.151 175.510 0.004 0.000 1.183 71 N CA 0.260 53.325 53.050 0.026 0.000 0.849 71 N CB 0.259 38.757 38.487 0.018 0.000 0.992 71 N HN 0.580 nan 8.380 nan 0.000 0.460 72 D N -1.873 118.487 120.400 -0.065 0.000 2.650 72 D HA 0.028 4.668 4.640 -0.000 0.000 0.265 72 D C -0.353 175.898 176.300 -0.082 0.000 1.339 72 D CA -0.523 53.437 54.000 -0.065 0.000 0.816 72 D CB -0.819 39.931 40.800 -0.084 0.000 1.091 72 D HN 0.074 nan 8.370 nan 0.000 0.483 73 H N 1.291 120.366 119.070 0.009 0.000 2.707 73 H HA 0.133 4.689 4.556 -0.000 0.000 0.359 73 H C 1.030 176.364 175.328 0.009 0.000 1.113 73 H CA 0.306 56.357 56.048 0.006 0.000 1.422 73 H CB 1.475 31.237 29.762 0.001 0.000 1.443 73 H HN 0.123 nan 8.280 nan 0.000 0.591 74 E N 0.985 121.276 120.200 0.152 0.000 2.442 74 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 74 E C 0.306 176.947 176.600 0.068 0.000 1.030 74 E CA 0.171 56.622 56.400 0.085 0.000 0.869 74 E CB 0.394 30.133 29.700 0.064 0.000 0.857 74 E HN 0.565 nan 8.360 nan 0.000 0.505 75 S N -2.635 113.103 115.700 0.064 0.000 2.578 75 S HA 0.420 4.890 4.470 -0.000 0.000 0.272 75 S C 1.020 175.598 174.600 -0.036 0.000 1.145 75 S CA -0.367 57.843 58.200 0.017 0.000 0.835 75 S CB 0.934 64.139 63.200 0.009 0.000 1.104 75 S HN -0.039 nan 8.310 nan 0.000 0.458 76 G N 1.014 109.789 108.800 -0.043 0.000 2.475 76 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.220 76 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.220 76 G C 1.064 175.871 174.900 -0.155 0.000 1.125 76 G CA 1.693 46.747 45.100 -0.076 0.000 0.755 76 G HN 0.836 nan 8.290 nan 0.000 0.565 77 T N 0.889 115.336 114.554 -0.179 0.000 2.788 77 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 77 T C 1.970 176.459 174.700 -0.353 0.000 1.044 77 T CA 1.406 63.315 62.100 -0.318 0.000 1.139 77 T CB -0.239 68.406 68.868 -0.372 0.000 0.867 77 T HN 0.200 nan 8.240 nan 0.000 0.454 78 D N 0.588 120.856 120.400 -0.220 0.000 2.178 78 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 78 D C 2.198 178.174 176.300 -0.541 0.000 0.974 78 D CA 0.740 54.633 54.000 -0.179 0.000 0.841 78 D CB -0.192 40.648 40.800 0.067 0.000 0.953 78 D HN 0.296 nan 8.370 nan 0.000 0.478 79 R N 0.088 120.178 120.500 -0.682 0.000 2.093 79 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 79 R C 2.210 178.257 176.300 -0.421 0.000 1.101 79 R CA 0.350 55.964 56.100 -0.809 0.000 0.979 79 R CB -0.222 29.820 30.300 -0.429 0.000 0.877 79 R HN 0.093 nan 8.270 nan 0.000 0.441 80 L N 0.650 121.668 121.223 -0.343 0.000 2.083 80 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 80 L C 1.878 178.512 176.870 -0.394 0.000 1.083 80 L CA 1.461 56.117 54.840 -0.307 0.000 0.752 80 L CB -0.184 41.691 42.059 -0.306 0.000 0.899 80 L HN -0.036 nan 8.230 nan 0.000 0.433 81 V N -0.269 119.398 119.914 -0.412 0.000 2.407 81 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 81 V C 2.568 178.494 176.094 -0.279 0.000 1.055 81 V CA 1.968 64.033 62.300 -0.392 0.000 1.049 81 V CB -0.672 31.000 31.823 -0.252 0.000 0.662 81 V HN 0.590 nan 8.190 nan 0.000 0.455 82 E N 0.147 120.250 120.200 -0.161 0.000 2.072 82 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 82 E C 2.221 178.778 176.600 -0.072 0.000 0.985 82 E CA 1.488 57.888 56.400 0.000 0.000 0.801 82 E CB 0.018 29.761 29.700 0.071 0.000 0.750 82 E HN 0.431 nan 8.360 nan 0.000 0.452 83 V N 1.947 121.762 119.914 -0.166 0.000 2.407 83 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 83 V C 2.491 178.475 176.094 -0.183 0.000 1.055 83 V CA 1.716 63.909 62.300 -0.178 0.000 1.049 83 V CB -0.504 31.215 31.823 -0.174 0.000 0.662 83 V HN 0.487 nan 8.190 nan 0.000 0.455 84 M N -0.217 119.190 119.600 -0.323 0.000 2.108 84 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 84 M C 2.225 178.395 176.300 -0.217 0.000 1.066 84 M CA 2.024 57.060 55.300 -0.441 0.000 1.107 84 M CB -0.963 31.153 32.600 -0.807 0.000 1.356 84 M HN 0.442 nan 8.290 nan 0.000 0.406 85 H N 0.035 119.040 119.070 -0.108 0.000 2.491 85 H HA -0.038 4.518 4.556 -0.000 0.000 0.290 85 H C 1.748 177.050 175.328 -0.045 0.000 1.050 85 H CA 1.270 57.284 56.048 -0.057 0.000 1.309 85 H CB -0.068 29.661 29.762 -0.055 0.000 1.392 85 H HN 0.499 nan 8.280 nan 0.000 0.554 86 K N 0.212 120.631 120.400 0.032 0.000 2.308 86 K HA 0.144 4.464 4.320 -0.000 0.000 0.197 86 K C 0.165 176.722 176.600 -0.071 0.000 1.049 86 K CA 0.186 56.451 56.287 -0.037 0.000 0.991 86 K CB 1.206 33.641 32.500 -0.109 0.000 0.836 86 K HN -0.124 nan 8.250 nan 0.000 0.500 87 V N 2.887 122.771 119.914 -0.051 0.000 2.350 87 V HA 0.151 4.270 4.120 -0.000 0.000 0.285 87 V C -0.603 175.564 176.094 0.120 0.000 1.014 87 V CA -0.827 61.464 62.300 -0.015 0.000 0.831 87 V CB 1.319 33.070 31.823 -0.120 0.000 1.000 87 V HN 0.129 nan 8.190 nan 0.000 0.433 88 E N 3.496 123.745 120.200 0.082 0.000 2.324 88 E HA 0.615 4.965 4.350 -0.000 0.000 0.271 88 E C 0.024 176.614 176.600 -0.017 0.000 1.028 88 E CA 0.054 56.501 56.400 0.078 0.000 0.890 88 E CB 1.345 31.079 29.700 0.056 0.000 1.004 88 E HN 0.856 nan 8.360 nan 0.000 0.431 89 A N 3.118 125.872 122.820 -0.109 0.000 2.608 89 A HA 0.235 4.555 4.320 -0.000 0.000 0.292 89 A C -0.401 177.029 177.584 -0.257 0.000 1.066 89 A CA -0.736 51.101 52.037 -0.332 0.000 0.676 89 A CB 1.355 19.888 19.000 -0.779 0.000 1.277 89 A HN 0.599 nan 8.150 nan 0.000 0.413 90 D N -0.144 120.146 120.400 -0.184 0.000 2.277 90 D HA 0.182 4.821 4.640 -0.000 0.000 0.209 90 D C 0.077 176.354 176.300 -0.038 0.000 0.970 90 D CA 1.427 55.394 54.000 -0.055 0.000 0.874 90 D CB 0.443 41.228 40.800 -0.025 0.000 0.982 90 D HN 0.492 nan 8.370 nan 0.000 0.504 91 I N 0.566 121.045 120.570 -0.152 0.000 2.499 91 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 91 I C -1.340 174.693 176.117 -0.141 0.000 1.048 91 I CA -0.857 60.421 61.300 -0.038 0.000 1.062 91 I CB 1.888 39.882 38.000 -0.009 0.000 1.238 91 I HN -0.254 nan 8.210 nan 0.000 0.426 92 Y N 5.962 126.321 120.300 0.098 0.000 2.364 92 Y HA 0.590 5.140 4.550 -0.000 0.000 0.340 92 Y C -0.089 175.896 175.900 0.141 0.000 0.975 92 Y CA -0.709 57.455 58.100 0.107 0.000 1.089 92 Y CB 1.721 40.236 38.460 0.090 0.000 1.192 92 Y HN 0.331 nan 8.280 nan 0.000 0.454 93 I N 3.444 124.156 120.570 0.236 0.000 2.339 93 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 93 I C -0.480 175.753 176.117 0.192 0.000 0.994 93 I CA -0.704 60.697 61.300 0.169 0.000 1.191 93 I CB 1.162 39.211 38.000 0.083 0.000 1.343 93 I HN 0.560 nan 8.210 nan 0.000 0.458 94 N N 8.077 126.903 118.700 0.210 0.000 2.485 94 N HA 0.406 5.146 4.740 -0.000 0.000 0.243 94 N C -1.304 174.302 175.510 0.160 0.000 0.987 94 N CA -0.191 52.978 53.050 0.199 0.000 0.940 94 N CB 0.742 39.384 38.487 0.258 0.000 1.122 94 N HN 0.499 nan 8.380 nan 0.000 0.509 95 L N 2.907 124.203 121.223 0.122 0.000 2.296 95 L HA 0.350 4.690 4.340 -0.000 0.000 0.286 95 L C 0.330 177.255 176.870 0.090 0.000 1.023 95 L CA -0.980 53.915 54.840 0.092 0.000 0.812 95 L CB 1.498 43.601 42.059 0.074 0.000 1.223 95 L HN 0.310 nan 8.230 nan 0.000 0.421 96 Q N 1.982 121.828 119.800 0.075 0.000 2.330 96 Q HA 0.041 4.381 4.340 -0.000 0.000 0.279 96 Q C 1.020 177.061 176.000 0.068 0.000 1.024 96 Q CA 0.277 56.120 55.803 0.066 0.000 0.900 96 Q CB 1.021 29.787 28.738 0.047 0.000 1.221 96 Q HN 0.868 nan 8.270 nan 0.000 0.396 97 G N 1.989 110.832 108.800 0.072 0.000 2.813 97 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.209 97 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.209 97 G C 0.202 175.142 174.900 0.066 0.000 1.150 97 G CA 0.244 45.394 45.100 0.083 0.000 0.785 97 G HN 0.609 nan 8.290 nan 0.000 0.535 98 D N -0.584 119.844 120.400 0.046 0.000 2.501 98 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 98 D C 0.239 176.552 176.300 0.022 0.000 1.198 98 D CA -0.324 53.696 54.000 0.032 0.000 0.830 98 D CB 0.229 41.041 40.800 0.020 0.000 1.014 98 D HN 0.234 nan 8.370 nan 0.000 0.496 99 E N 1.343 121.559 120.200 0.027 0.000 2.795 99 E HA 0.162 4.512 4.350 -0.000 0.000 0.226 99 E C -1.927 174.682 176.600 0.014 0.000 1.088 99 E CA -1.533 54.875 56.400 0.013 0.000 0.812 99 E CB 1.791 31.497 29.700 0.011 0.000 1.328 99 E HN 0.036 nan 8.360 nan 0.000 0.410 100 P HA -0.037 nan 4.420 nan 0.000 0.245 100 P C 0.762 178.038 177.300 -0.040 0.000 1.206 100 P CA 0.512 63.610 63.100 -0.003 0.000 0.781 100 P CB 0.264 31.945 31.700 -0.031 0.000 0.994 101 M N -0.668 118.905 119.600 -0.045 0.000 2.505 101 M HA 0.119 4.599 4.480 -0.000 0.000 0.230 101 M C 0.764 177.046 176.300 -0.030 0.000 1.153 101 M CA -0.687 54.583 55.300 -0.050 0.000 0.997 101 M CB -0.287 32.280 32.600 -0.055 0.000 1.606 101 M HN -0.111 nan 8.290 nan 0.000 0.481 102 I N 2.036 122.596 120.570 -0.016 0.000 2.880 102 I HA -0.087 4.083 4.170 -0.000 0.000 0.296 102 I C 0.274 176.381 176.117 -0.016 0.000 1.220 102 I CA 0.620 61.913 61.300 -0.011 0.000 1.435 102 I CB 0.353 38.353 38.000 -0.000 0.000 1.339 102 I HN 0.211 nan 8.210 nan 0.000 0.583 103 R N 8.037 128.526 120.500 -0.019 0.000 2.246 103 R HA 0.288 4.628 4.340 -0.000 0.000 0.332 103 R C -1.842 174.443 176.300 -0.024 0.000 0.974 103 R CA -1.435 54.652 56.100 -0.022 0.000 0.837 103 R CB 0.807 31.092 30.300 -0.024 0.000 1.145 103 R HN 0.481 nan 8.270 nan 0.000 0.467 104 P HA -0.239 nan 4.420 nan 0.000 0.218 104 P C 0.978 178.256 177.300 -0.036 0.000 1.152 104 P CA 1.188 64.268 63.100 -0.033 0.000 0.857 104 P CB 0.265 31.944 31.700 -0.034 0.000 0.787 105 R N -0.500 119.981 120.500 -0.032 0.000 2.120 105 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 105 R C 1.652 177.929 176.300 -0.038 0.000 1.123 105 R CA 1.276 57.355 56.100 -0.034 0.000 0.975 105 R CB -1.454 28.830 30.300 -0.027 0.000 0.866 105 R HN 0.294 nan 8.270 nan 0.000 0.446 106 D N -0.060 120.321 120.400 -0.032 0.000 2.117 106 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 106 D C 1.938 178.208 176.300 -0.050 0.000 0.982 106 D CA 0.854 54.837 54.000 -0.029 0.000 0.828 106 D CB -0.068 40.724 40.800 -0.014 0.000 0.967 106 D HN -0.027 nan 8.370 nan 0.000 0.464 107 V N 1.429 121.314 119.914 -0.048 0.000 2.626 107 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 107 V C 2.141 178.186 176.094 -0.081 0.000 1.067 107 V CA 1.373 63.639 62.300 -0.057 0.000 1.081 107 V CB -0.480 31.317 31.823 -0.042 0.000 0.686 107 V HN 0.234 nan 8.190 nan 0.000 0.468 108 E N 0.051 120.204 120.200 -0.078 0.000 2.072 108 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 108 E C 2.313 178.835 176.600 -0.130 0.000 0.982 108 E CA 1.602 57.950 56.400 -0.088 0.000 0.803 108 E CB -0.374 29.286 29.700 -0.067 0.000 0.755 108 E HN 0.533 nan 8.360 nan 0.000 0.453 109 T N 2.140 116.612 114.554 -0.137 0.000 2.665 109 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 109 T C 1.912 176.367 174.700 -0.408 0.000 1.035 109 T CA 1.072 63.049 62.100 -0.205 0.000 1.151 109 T CB -0.323 68.466 68.868 -0.132 0.000 0.862 109 T HN 0.018 nan 8.240 nan 0.000 0.438 110 L N 0.684 121.698 121.223 -0.349 0.000 2.012 110 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 110 L C 2.274 178.941 176.870 -0.338 0.000 1.073 110 L CA 1.578 56.175 54.840 -0.405 0.000 0.748 110 L CB -0.625 41.326 42.059 -0.180 0.000 0.891 110 L HN 0.259 nan 8.230 nan 0.000 0.431 111 L N -1.291 119.809 121.223 -0.205 0.000 2.046 111 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 111 L C 2.656 179.435 176.870 -0.152 0.000 1.077 111 L CA 1.196 55.953 54.840 -0.138 0.000 0.747 111 L CB -0.357 41.645 42.059 -0.094 0.000 0.896 111 L HN 0.417 nan 8.230 nan 0.000 0.432 112 Q N -0.425 119.265 119.800 -0.183 0.000 2.135 112 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 112 Q C 2.056 177.959 176.000 -0.163 0.000 0.981 112 Q CA 1.654 57.369 55.803 -0.147 0.000 0.856 112 Q CB -0.528 28.129 28.738 -0.135 0.000 0.902 112 Q HN 0.627 nan 8.270 nan 0.000 0.425 113 G N 0.357 108.945 108.800 -0.354 0.000 2.418 113 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 113 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 113 G C 1.434 176.326 174.900 -0.012 0.000 1.158 113 G CA 0.788 45.720 45.100 -0.280 0.000 0.771 113 G HN 0.202 nan 8.290 nan 0.000 0.545 114 M N 0.057 119.621 119.600 -0.059 0.000 2.099 114 M HA 0.059 4.539 4.480 -0.000 0.000 0.262 114 M C 2.585 178.895 176.300 0.018 0.000 1.067 114 M CA 1.088 56.397 55.300 0.016 0.000 1.124 114 M CB -0.910 31.691 32.600 0.002 0.000 1.353 114 M HN 0.171 nan 8.290 nan 0.000 0.410 115 R N 0.187 120.680 120.500 -0.012 0.000 2.148 115 R HA -0.112 4.228 4.340 -0.000 0.000 0.223 115 R C 1.526 177.832 176.300 0.011 0.000 1.088 115 R CA 0.975 57.073 56.100 -0.003 0.000 0.985 115 R CB -0.114 30.175 30.300 -0.019 0.000 0.880 115 R HN 0.372 nan 8.270 nan 0.000 0.451 116 D N 0.083 120.493 120.400 0.016 0.000 2.269 116 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 116 D C -0.082 176.246 176.300 0.047 0.000 0.963 116 D CA 1.105 55.124 54.000 0.032 0.000 0.864 116 D CB 0.083 40.910 40.800 0.045 0.000 0.936 116 D HN 0.084 nan 8.370 nan 0.000 0.505 117 D N -0.931 119.504 120.400 0.059 0.000 2.330 117 D HA 0.172 4.812 4.640 -0.000 0.000 0.249 117 D C -2.283 174.053 176.300 0.060 0.000 1.306 117 D CA -1.948 52.090 54.000 0.063 0.000 0.956 117 D CB 1.644 42.494 40.800 0.085 0.000 1.261 117 D HN -0.239 nan 8.370 nan 0.000 0.544 118 P HA 0.040 nan 4.420 nan 0.000 0.231 118 P C 0.770 178.102 177.300 0.053 0.000 1.158 118 P CA 0.616 63.743 63.100 0.046 0.000 0.763 118 P CB 0.405 32.126 31.700 0.036 0.000 0.805 119 A N -1.102 121.751 122.820 0.055 0.000 2.195 119 A HA 0.072 4.391 4.320 -0.000 0.000 0.210 119 A C 0.857 178.481 177.584 0.068 0.000 1.165 119 A CA -0.025 52.046 52.037 0.056 0.000 0.806 119 A CB -0.797 18.232 19.000 0.047 0.000 0.847 119 A HN 0.148 nan 8.150 nan 0.000 0.482 120 L N 1.143 122.413 121.223 0.079 0.000 2.500 120 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 120 L C -1.825 175.107 176.870 0.104 0.000 1.149 120 L CA -1.472 53.425 54.840 0.095 0.000 0.897 120 L CB 0.828 42.959 42.059 0.120 0.000 1.178 120 L HN -0.026 nan 8.230 nan 0.000 0.473 121 P HA -0.006 nan 4.420 nan 0.000 0.214 121 P C -0.621 176.771 177.300 0.153 0.000 1.162 121 P CA 0.690 63.869 63.100 0.133 0.000 0.871 121 P CB 0.302 32.081 31.700 0.132 0.000 0.783 122 V N -1.401 118.593 119.914 0.134 0.000 2.876 122 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 122 V C -0.527 175.628 176.094 0.101 0.000 1.085 122 V CA -1.010 61.341 62.300 0.086 0.000 0.945 122 V CB 1.863 33.748 31.823 0.104 0.000 1.017 122 V HN 0.038 nan 8.190 nan 0.000 0.428 123 A N 1.771 124.631 122.820 0.067 0.000 2.475 123 A HA 0.957 5.277 4.320 -0.000 0.000 0.301 123 A C -0.548 177.089 177.584 0.089 0.000 1.059 123 A CA -0.453 51.688 52.037 0.174 0.000 0.710 123 A CB 2.338 21.483 19.000 0.241 0.000 1.288 123 A HN 0.852 nan 8.150 nan 0.000 0.408 124 T N 0.340 114.985 114.554 0.152 0.000 2.754 124 T HA 0.692 5.042 4.350 -0.000 0.000 0.296 124 T C -1.387 173.415 174.700 0.171 0.000 1.205 124 T CA -0.415 61.703 62.100 0.030 0.000 1.009 124 T CB 0.790 69.594 68.868 -0.106 0.000 1.368 124 T HN 0.606 nan 8.240 nan 0.000 0.509 125 L N 1.304 122.597 121.223 0.118 0.000 2.303 125 L HA 0.898 5.238 4.340 -0.000 0.000 0.266 125 L C -0.353 176.628 176.870 0.185 0.000 1.011 125 L CA -0.988 53.944 54.840 0.153 0.000 0.818 125 L CB 1.954 44.063 42.059 0.084 0.000 1.326 125 L HN 0.997 nan 8.230 nan 0.000 0.435 126 C N -0.366 119.022 119.300 0.146 0.000 3.285 126 C HA 0.836 5.296 4.460 -0.000 0.000 0.325 126 C C -1.101 173.957 174.990 0.112 0.000 1.304 126 C CA -0.684 58.393 59.018 0.098 0.000 1.319 126 C CB 1.152 28.927 27.740 0.057 0.000 1.640 126 C HN 0.998 nan 8.230 nan 0.000 0.477 127 H N 0.648 119.752 119.070 0.057 0.000 3.012 127 H HA 0.816 5.372 4.556 -0.000 0.000 0.367 127 H C -0.357 174.997 175.328 0.042 0.000 1.211 127 H CA 0.128 56.200 56.048 0.040 0.000 1.139 127 H CB 0.949 30.729 29.762 0.031 0.000 1.838 127 H HN 1.399 nan 8.280 nan 0.000 0.550 128 A N 2.493 125.449 122.820 0.226 0.000 2.520 128 A HA 0.498 4.818 4.320 -0.000 0.000 0.235 128 A C 0.271 177.991 177.584 0.227 0.000 1.065 128 A CA 0.439 52.574 52.037 0.163 0.000 0.764 128 A CB -0.701 18.371 19.000 0.120 0.000 1.002 128 A HN 0.919 nan 8.150 nan 0.000 0.502 129 I N -1.108 119.547 120.570 0.141 0.000 3.006 129 I HA 0.664 4.834 4.170 -0.000 0.000 0.306 129 I C 0.059 176.238 176.117 0.104 0.000 1.250 129 I CA -0.704 60.669 61.300 0.121 0.000 0.996 129 I CB 2.031 40.068 38.000 0.060 0.000 1.261 129 I HN 0.663 nan 8.210 nan 0.000 0.442 130 S N 2.555 118.288 115.700 0.054 0.000 2.624 130 S HA 0.555 5.025 4.470 -0.000 0.000 0.263 130 S C 1.167 175.722 174.600 -0.075 0.000 1.287 130 S CA -0.019 58.200 58.200 0.031 0.000 0.990 130 S CB 1.497 64.701 63.200 0.007 0.000 0.950 130 S HN 1.054 nan 8.310 nan 0.000 0.561 131 A N 1.010 123.767 122.820 -0.105 0.000 1.969 131 A HA 0.239 4.559 4.320 -0.000 0.000 0.218 131 A C 2.345 179.743 177.584 -0.309 0.000 1.169 131 A CA 1.485 53.288 52.037 -0.390 0.000 0.635 131 A CB -1.612 17.302 19.000 -0.143 0.000 0.810 131 A HN 1.280 nan 8.150 nan 0.000 0.445 132 A N 0.118 122.846 122.820 -0.154 0.000 1.877 132 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 132 A C 1.912 179.425 177.584 -0.118 0.000 1.186 132 A CA 1.623 53.592 52.037 -0.113 0.000 0.620 132 A CB -0.522 18.441 19.000 -0.062 0.000 0.822 132 A HN 0.623 nan 8.150 nan 0.000 0.443 133 E N -0.214 119.923 120.200 -0.104 0.000 2.077 133 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 133 E C 2.181 178.708 176.600 -0.121 0.000 0.989 133 E CA 0.895 57.247 56.400 -0.079 0.000 0.800 133 E CB -0.303 29.377 29.700 -0.034 0.000 0.746 133 E HN 0.604 nan 8.360 nan 0.000 0.452 134 A N 1.281 123.964 122.820 -0.230 0.000 2.125 134 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 134 A C 2.269 179.722 177.584 -0.219 0.000 1.156 134 A CA 1.311 53.177 52.037 -0.286 0.000 0.671 134 A CB -0.421 18.153 19.000 -0.710 0.000 0.794 134 A HN 0.277 nan 8.150 nan 0.000 0.459 135 A N -0.684 122.020 122.820 -0.194 0.000 2.066 135 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 135 A C 0.892 178.438 177.584 -0.062 0.000 1.157 135 A CA 0.368 52.332 52.037 -0.121 0.000 0.670 135 A CB -0.090 18.844 19.000 -0.109 0.000 0.804 135 A HN 0.355 nan 8.150 nan 0.000 0.453 136 E N 0.565 120.732 120.200 -0.054 0.000 2.265 136 E HA 0.111 4.461 4.350 -0.000 0.000 0.272 136 E C -1.651 174.944 176.600 -0.009 0.000 1.067 136 E CA -2.185 54.200 56.400 -0.025 0.000 0.900 136 E CB 0.861 30.548 29.700 -0.021 0.000 1.017 136 E HN 0.295 nan 8.360 nan 0.000 0.431 137 P HA -0.088 nan 4.420 nan 0.000 0.226 137 P C 0.783 178.096 177.300 0.021 0.000 1.153 137 P CA 0.716 63.827 63.100 0.018 0.000 0.777 137 P CB 0.398 32.111 31.700 0.023 0.000 0.794 138 S N -1.461 114.247 115.700 0.014 0.000 2.481 138 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 138 S C 1.072 175.682 174.600 0.018 0.000 0.996 138 S CA 0.636 58.845 58.200 0.016 0.000 0.942 138 S CB -1.130 62.077 63.200 0.011 0.000 0.768 138 S HN 0.121 nan 8.310 nan 0.000 0.520 139 T N 3.116 117.678 114.554 0.014 0.000 2.767 139 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 139 T C -0.227 174.491 174.700 0.031 0.000 0.963 139 T CA -0.481 61.627 62.100 0.014 0.000 1.019 139 T CB 1.537 70.403 68.868 -0.003 0.000 0.923 139 T HN -0.001 nan 8.240 nan 0.000 0.468 140 V N 4.476 124.424 119.914 0.055 0.000 2.498 140 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 140 V C 0.228 176.386 176.094 0.107 0.000 1.048 140 V CA -0.719 61.643 62.300 0.103 0.000 0.967 140 V CB 1.014 32.945 31.823 0.181 0.000 0.988 140 V HN 0.645 nan 8.190 nan 0.000 0.473 141 K N 2.893 123.345 120.400 0.086 0.000 2.123 141 K HA 0.746 5.066 4.320 -0.000 0.000 0.259 141 K C -0.843 175.745 176.600 -0.020 0.000 0.960 141 K CA -0.445 55.877 56.287 0.059 0.000 0.872 141 K CB 1.998 34.552 32.500 0.089 0.000 1.079 141 K HN 0.471 nan 8.250 nan 0.000 0.440 142 V N 2.535 122.385 119.914 -0.107 0.000 2.789 142 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 142 V C -1.464 174.480 176.094 -0.250 0.000 1.073 142 V CA -0.777 61.307 62.300 -0.360 0.000 0.921 142 V CB 2.082 33.553 31.823 -0.585 0.000 1.009 142 V HN 0.419 nan 8.190 nan 0.000 0.426 143 V N 6.747 126.499 119.914 -0.270 0.000 2.459 143 V HA 0.684 4.803 4.120 -0.000 0.000 0.295 143 V C -0.149 175.825 176.094 -0.199 0.000 1.029 143 V CA -0.177 62.021 62.300 -0.170 0.000 0.874 143 V CB 1.786 33.558 31.823 -0.086 0.000 0.985 143 V HN 0.984 nan 8.190 nan 0.000 0.438 144 V N 2.467 122.283 119.914 -0.163 0.000 2.864 144 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 144 V C -0.394 175.631 176.094 -0.114 0.000 1.073 144 V CA -0.851 61.356 62.300 -0.154 0.000 0.956 144 V CB 2.072 33.794 31.823 -0.167 0.000 1.023 144 V HN 0.906 nan 8.190 nan 0.000 0.435 145 N N 1.103 119.741 118.700 -0.103 0.000 2.538 145 N HA 0.356 5.096 4.740 -0.000 0.000 0.292 145 N C 0.834 176.296 175.510 -0.080 0.000 1.262 145 N CA 0.169 53.172 53.050 -0.079 0.000 0.976 145 N CB -0.086 38.363 38.487 -0.063 0.000 1.161 145 N HN 0.606 nan 8.380 nan 0.000 0.598 146 T N -0.298 114.219 114.554 -0.063 0.000 2.759 146 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 146 T C 1.307 175.967 174.700 -0.066 0.000 1.042 146 T CA 1.228 63.293 62.100 -0.057 0.000 1.140 146 T CB -0.228 68.615 68.868 -0.042 0.000 0.864 146 T HN 0.368 nan 8.240 nan 0.000 0.455 147 R N 0.625 121.084 120.500 -0.069 0.000 2.313 147 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 147 R C 0.649 176.869 176.300 -0.133 0.000 0.958 147 R CA 0.209 56.262 56.100 -0.079 0.000 1.047 147 R CB -0.024 30.241 30.300 -0.057 0.000 0.955 147 R HN 0.547 nan 8.270 nan 0.000 0.481 148 Q N 0.177 119.890 119.800 -0.145 0.000 2.466 148 Q HA -0.131 4.209 4.340 -0.000 0.000 0.248 148 Q C -0.967 174.904 176.000 -0.214 0.000 0.791 148 Q CA 0.784 56.464 55.803 -0.206 0.000 1.225 148 Q CB -0.889 27.661 28.738 -0.313 0.000 1.418 148 Q HN 0.354 nan 8.270 nan 0.000 0.662 149 D N 0.413 120.725 120.400 -0.148 0.000 2.341 149 D HA 0.400 5.040 4.640 -0.000 0.000 0.245 149 D C 0.378 176.602 176.300 -0.126 0.000 1.106 149 D CA 0.422 54.355 54.000 -0.112 0.000 0.905 149 D CB 0.757 41.522 40.800 -0.059 0.000 1.202 149 D HN 0.318 nan 8.370 nan 0.000 0.426 150 A N 2.038 124.783 122.820 -0.125 0.000 2.440 150 A HA 0.227 4.547 4.320 -0.000 0.000 0.251 150 A C 1.161 178.664 177.584 -0.136 0.000 1.089 150 A CA -0.259 51.637 52.037 -0.235 0.000 0.779 150 A CB 0.222 19.015 19.000 -0.345 0.000 1.022 150 A HN 0.669 nan 8.150 nan 0.000 0.492 151 L N 0.692 121.823 121.223 -0.154 0.000 2.221 151 L HA 0.239 4.579 4.340 -0.000 0.000 0.202 151 L C 0.140 177.060 176.870 0.082 0.000 1.074 151 L CA 0.731 55.551 54.840 -0.033 0.000 0.795 151 L CB 0.000 42.039 42.059 -0.034 0.000 0.960 151 L HN 0.779 nan 8.230 nan 0.000 0.458 152 Y N -1.242 118.927 120.300 -0.218 0.000 2.620 152 Y HA 0.408 4.958 4.550 -0.000 0.000 0.331 152 Y C -1.809 173.930 175.900 -0.268 0.000 1.173 152 Y CA -1.779 56.254 58.100 -0.113 0.000 1.076 152 Y CB 1.181 39.620 38.460 -0.034 0.000 1.336 152 Y HN -0.206 nan 8.280 nan 0.000 0.459 153 F N 3.161 122.698 119.950 -0.689 0.000 2.449 153 F HA 0.693 5.220 4.527 -0.000 0.000 0.342 153 F C 0.142 175.542 175.800 -0.668 0.000 1.127 153 F CA -0.442 57.277 58.000 -0.469 0.000 0.975 153 F CB 2.050 40.877 39.000 -0.289 0.000 1.146 153 F HN 0.365 nan 8.300 nan 0.000 0.444 154 S N 2.192 117.784 115.700 -0.180 0.000 2.588 154 S HA 0.527 4.996 4.470 -0.000 0.000 0.275 154 S C 0.465 175.094 174.600 0.048 0.000 1.130 154 S CA -0.743 57.418 58.200 -0.065 0.000 0.855 154 S CB 1.490 64.763 63.200 0.121 0.000 1.116 154 S HN 0.746 nan 8.310 nan 0.000 0.472 155 R N 0.895 121.436 120.500 0.068 0.000 2.300 155 R HA 0.269 4.609 4.340 -0.000 0.000 0.199 155 R C 0.201 176.543 176.300 0.070 0.000 0.920 155 R CA 0.054 56.193 56.100 0.064 0.000 1.046 155 R CB 0.263 30.598 30.300 0.057 0.000 0.984 155 R HN 0.396 nan 8.270 nan 0.000 0.493 156 S N 1.882 117.643 115.700 0.102 0.000 2.601 156 S HA 0.222 4.692 4.470 -0.000 0.000 0.271 156 S C -2.398 172.270 174.600 0.113 0.000 1.305 156 S CA -1.098 57.168 58.200 0.110 0.000 1.022 156 S CB 1.240 64.529 63.200 0.148 0.000 0.940 156 S HN -0.086 nan 8.310 nan 0.000 0.525 157 P HA 0.273 nan 4.420 nan 0.000 0.273 157 P C -0.797 176.648 177.300 0.242 0.000 1.319 157 P CA -0.070 63.091 63.100 0.102 0.000 0.885 157 P CB -0.359 31.331 31.700 -0.017 0.000 1.015 158 I N 1.818 122.556 120.570 0.279 0.000 2.569 158 I HA 0.702 4.872 4.170 -0.000 0.000 0.296 158 I C -2.587 173.629 176.117 0.165 0.000 1.028 158 I CA -3.368 58.072 61.300 0.233 0.000 1.082 158 I CB 2.697 40.802 38.000 0.176 0.000 1.264 158 I HN 0.049 nan 8.210 nan 0.000 0.429 159 P HA 0.038 nan 4.420 nan 0.000 0.272 159 P C -1.141 176.246 177.300 0.145 0.000 1.223 159 P CA 0.079 63.201 63.100 0.037 0.000 0.784 159 P CB 0.632 32.288 31.700 -0.074 0.000 0.923 160 Y N 4.132 124.470 120.300 0.064 0.000 2.526 160 Y HA 0.132 4.682 4.550 -0.000 0.000 0.330 160 Y C -1.207 174.735 175.900 0.070 0.000 1.156 160 Y CA -1.413 56.737 58.100 0.084 0.000 1.419 160 Y CB 0.190 38.679 38.460 0.048 0.000 1.250 160 Y HN 0.276 nan 8.280 nan 0.000 0.540 161 P HA 0.108 nan 4.420 nan 0.000 0.220 161 P C 0.146 177.369 177.300 -0.129 0.000 1.806 161 P CA -0.013 62.959 63.100 -0.214 0.000 0.976 161 P CB 0.455 32.052 31.700 -0.172 0.000 1.952 162 R N 2.197 122.777 120.500 0.134 0.000 2.083 162 R HA -0.038 4.302 4.340 -0.000 0.000 0.237 162 R C 0.580 176.928 176.300 0.079 0.000 1.137 162 R CA 1.440 57.664 56.100 0.207 0.000 0.951 162 R CB -0.210 30.214 30.300 0.206 0.000 0.851 162 R HN 0.225 nan 8.270 nan 0.000 0.434 163 N N 0.001 118.727 118.700 0.045 0.000 2.851 163 N HA 0.193 4.933 4.740 -0.000 0.000 0.248 163 N C -0.160 175.351 175.510 0.002 0.000 1.221 163 N CA 0.506 53.568 53.050 0.019 0.000 0.847 163 N CB 1.591 40.087 38.487 0.015 0.000 1.150 163 N HN 0.221 nan 8.380 nan 0.000 0.507 164 A N 1.817 124.635 122.820 -0.004 0.000 1.940 164 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 164 A C 1.935 179.525 177.584 0.010 0.000 1.190 164 A CA 1.627 53.664 52.037 0.001 0.000 0.647 164 A CB -0.244 18.754 19.000 -0.003 0.000 0.821 164 A HN 0.615 nan 8.150 nan 0.000 0.457 165 E N -0.370 119.833 120.200 0.004 0.000 2.472 165 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 165 E C 1.053 177.648 176.600 -0.009 0.000 1.046 165 E CA 1.027 57.429 56.400 0.003 0.000 0.871 165 E CB -0.201 29.500 29.700 0.002 0.000 0.806 165 E HN 0.486 nan 8.360 nan 0.000 0.533 166 K N 0.461 120.850 120.400 -0.019 0.000 2.352 166 K HA 0.262 4.582 4.320 -0.000 0.000 0.194 166 K C 0.571 177.126 176.600 -0.076 0.000 1.038 166 K CA 0.529 56.793 56.287 -0.037 0.000 1.023 166 K CB 0.607 33.090 32.500 -0.029 0.000 0.840 166 K HN 0.165 nan 8.250 nan 0.000 0.519 167 A N 1.921 124.686 122.820 -0.093 0.000 2.401 167 A HA 0.426 4.746 4.320 -0.000 0.000 0.259 167 A C -0.358 177.056 177.584 -0.284 0.000 1.103 167 A CA -0.095 51.803 52.037 -0.233 0.000 0.789 167 A CB 0.293 19.151 19.000 -0.237 0.000 1.035 167 A HN -0.000 nan 8.150 nan 0.000 0.491 168 R N 0.817 121.056 120.500 -0.434 0.000 2.513 168 R HA 0.556 4.896 4.340 -0.000 0.000 0.301 168 R C -1.779 174.234 176.300 -0.479 0.000 0.968 168 R CA -0.467 55.453 56.100 -0.299 0.000 0.872 168 R CB 0.921 31.129 30.300 -0.154 0.000 1.177 168 R HN 0.709 nan 8.270 nan 0.000 0.444 169 Y N 2.455 122.743 120.300 -0.021 0.000 2.457 169 Y HA 0.636 5.186 4.550 -0.000 0.000 0.333 169 Y C -0.025 175.854 175.900 -0.036 0.000 1.119 169 Y CA -0.811 57.272 58.100 -0.028 0.000 1.143 169 Y CB 1.574 40.019 38.460 -0.024 0.000 1.230 169 Y HN 0.234 nan 8.280 nan 0.000 0.469 170 L N 2.717 124.004 121.223 0.107 0.000 2.438 170 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 170 L C -0.737 176.113 176.870 -0.033 0.000 0.972 170 L CA -0.934 53.909 54.840 0.004 0.000 0.831 170 L CB 2.229 44.266 42.059 -0.037 0.000 1.273 170 L HN 0.519 nan 8.230 nan 0.000 0.405 171 K N 1.632 121.934 120.400 -0.163 0.000 2.143 171 K HA 0.301 4.621 4.320 -0.000 0.000 0.272 171 K C -0.632 175.909 176.600 -0.098 0.000 1.001 171 K CA -0.528 55.650 56.287 -0.183 0.000 0.915 171 K CB 0.924 33.185 32.500 -0.398 0.000 1.047 171 K HN 0.503 nan 8.250 nan 0.000 0.458 172 H N 3.007 122.035 119.070 -0.070 0.000 2.620 172 H HA 0.252 4.808 4.556 -0.000 0.000 0.313 172 H C -1.280 174.033 175.328 -0.024 0.000 1.075 172 H CA -0.503 55.550 56.048 0.009 0.000 1.397 172 H CB 0.748 30.617 29.762 0.178 0.000 1.446 172 H HN 0.261 nan 8.280 nan 0.000 0.493 173 V N 5.437 125.254 119.914 -0.160 0.000 2.364 173 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 173 V C 1.391 177.174 176.094 -0.518 0.000 1.036 173 V CA -0.033 62.131 62.300 -0.227 0.000 0.880 173 V CB 1.333 33.147 31.823 -0.015 0.000 0.991 173 V HN 1.067 nan 8.190 nan 0.000 0.460 174 G N 6.171 114.678 108.800 -0.488 0.000 3.211 174 G HA2 0.157 4.116 3.960 -0.000 0.000 0.235 174 G HA3 0.157 4.116 3.960 -0.000 0.000 0.235 174 G C 0.166 174.936 174.900 -0.217 0.000 1.032 174 G CA 0.023 44.867 45.100 -0.426 0.000 1.819 174 G HN 0.624 nan 8.290 nan 0.000 0.590 175 I N -0.191 120.199 120.570 -0.299 0.000 2.460 175 I HA 0.463 4.633 4.170 -0.000 0.000 0.298 175 I C -0.769 175.204 176.117 -0.241 0.000 0.989 175 I CA -1.025 60.207 61.300 -0.114 0.000 1.173 175 I CB 1.696 39.656 38.000 -0.067 0.000 1.338 175 I HN 0.033 nan 8.210 nan 0.000 0.456 176 Y N 3.347 123.609 120.300 -0.064 0.000 2.512 176 Y HA 0.717 5.267 4.550 -0.000 0.000 0.348 176 Y C -0.048 175.713 175.900 -0.231 0.000 0.990 176 Y CA -0.974 56.998 58.100 -0.214 0.000 1.033 176 Y CB 2.147 40.358 38.460 -0.415 0.000 1.259 176 Y HN 0.545 nan 8.280 nan 0.000 0.461 177 A N 2.392 125.122 122.820 -0.149 0.000 2.343 177 A HA 0.818 5.138 4.320 -0.000 0.000 0.308 177 A C -2.075 175.413 177.584 -0.160 0.000 1.092 177 A CA -0.615 51.384 52.037 -0.064 0.000 0.751 177 A CB 0.387 19.374 19.000 -0.021 0.000 1.203 177 A HN 0.670 nan 8.150 nan 0.000 0.452 178 Y N 0.745 121.133 120.300 0.147 0.000 2.462 178 Y HA 0.642 5.192 4.550 -0.000 0.000 0.346 178 Y C 0.529 176.522 175.900 0.154 0.000 0.976 178 Y CA -0.736 57.439 58.100 0.125 0.000 1.044 178 Y CB 1.751 40.243 38.460 0.053 0.000 1.230 178 Y HN 0.812 nan 8.280 nan 0.000 0.455 179 R N 1.190 121.867 120.500 0.295 0.000 2.582 179 R HA 0.236 4.576 4.340 -0.000 0.000 0.271 179 R C 1.560 178.005 176.300 0.241 0.000 1.078 179 R CA -0.091 56.141 56.100 0.219 0.000 1.127 179 R CB 0.470 30.864 30.300 0.156 0.000 1.038 179 R HN 0.796 nan 8.270 nan 0.000 0.500 180 R N 1.240 121.883 120.500 0.239 0.000 2.083 180 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 180 R C 0.973 177.330 176.300 0.094 0.000 1.137 180 R CA 2.358 58.601 56.100 0.239 0.000 0.951 180 R CB -0.297 30.152 30.300 0.249 0.000 0.851 180 R HN 0.866 nan 8.270 nan 0.000 0.434 181 D N -0.293 120.161 120.400 0.090 0.000 2.190 181 D HA -0.147 4.492 4.640 -0.000 0.000 0.200 181 D C 1.799 178.130 176.300 0.051 0.000 0.992 181 D CA 1.086 55.123 54.000 0.061 0.000 0.854 181 D CB -0.426 40.412 40.800 0.064 0.000 0.936 181 D HN 0.169 nan 8.370 nan 0.000 0.462 182 V N 0.299 120.256 119.914 0.072 0.000 2.453 182 V HA -0.132 3.987 4.120 -0.000 0.000 0.247 182 V C 2.582 178.673 176.094 -0.005 0.000 1.048 182 V CA 1.083 63.430 62.300 0.078 0.000 1.049 182 V CB -0.439 31.481 31.823 0.161 0.000 0.672 182 V HN 0.266 nan 8.190 nan 0.000 0.457 183 L N -0.820 120.324 121.223 -0.132 0.000 2.156 183 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 183 L C 2.559 179.322 176.870 -0.177 0.000 1.095 183 L CA 1.198 55.860 54.840 -0.296 0.000 0.770 183 L CB -0.485 41.253 42.059 -0.536 0.000 0.914 183 L HN 0.346 nan 8.230 nan 0.000 0.439 184 Q N -0.090 119.643 119.800 -0.111 0.000 2.167 184 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 184 Q C 1.497 177.506 176.000 0.014 0.000 0.970 184 Q CA 1.096 56.869 55.803 -0.051 0.000 0.855 184 Q CB 0.096 28.831 28.738 -0.005 0.000 0.911 184 Q HN 0.491 nan 8.270 nan 0.000 0.438 185 N N -0.866 117.850 118.700 0.027 0.000 2.353 185 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 185 N C 0.971 176.501 175.510 0.033 0.000 1.098 185 N CA 0.217 53.286 53.050 0.033 0.000 0.872 185 N CB 0.075 38.581 38.487 0.032 0.000 0.970 185 N HN 0.245 nan 8.380 nan 0.000 0.467 186 Y N 2.775 123.024 120.300 -0.086 0.000 2.081 186 Y HA -0.297 4.252 4.550 -0.000 0.000 0.280 186 Y C 2.539 178.398 175.900 -0.068 0.000 1.163 186 Y CA 2.106 60.146 58.100 -0.101 0.000 1.135 186 Y CB -0.493 37.857 38.460 -0.183 0.000 0.970 186 Y HN 0.121 nan 8.280 nan 0.000 0.498 187 S N -0.673 115.035 115.700 0.014 0.000 2.500 187 S HA -0.218 4.252 4.470 -0.000 0.000 0.239 187 S C 1.576 176.119 174.600 -0.094 0.000 0.989 187 S CA 1.370 59.546 58.200 -0.039 0.000 0.951 187 S CB -0.457 62.770 63.200 0.045 0.000 0.759 187 S HN 0.682 nan 8.310 nan 0.000 0.523 188 Q N 0.089 119.832 119.800 -0.096 0.000 2.424 188 Q HA 0.323 4.663 4.340 -0.000 0.000 0.204 188 Q C -0.060 175.870 176.000 -0.117 0.000 0.933 188 Q CA 0.029 55.784 55.803 -0.080 0.000 0.929 188 Q CB 0.024 28.736 28.738 -0.043 0.000 1.037 188 Q HN 0.575 nan 8.270 nan 0.000 0.511 189 L N 3.519 124.619 121.223 -0.206 0.000 2.367 189 L HA 0.220 4.560 4.340 -0.000 0.000 0.275 189 L C -1.881 174.876 176.870 -0.187 0.000 1.129 189 L CA -1.637 53.078 54.840 -0.209 0.000 0.839 189 L CB 0.002 41.872 42.059 -0.316 0.000 1.133 189 L HN -0.015 nan 8.230 nan 0.000 0.453 190 P HA 0.185 nan 4.420 nan 0.000 0.281 190 P C -0.838 176.415 177.300 -0.079 0.000 1.249 190 P CA -0.633 62.418 63.100 -0.082 0.000 0.810 190 P CB 0.957 32.627 31.700 -0.049 0.000 1.008 191 E N 0.425 120.591 120.200 -0.058 0.000 2.373 191 E HA 0.235 4.585 4.350 -0.000 0.000 0.267 191 E C 0.356 176.948 176.600 -0.014 0.000 1.032 191 E CA -0.114 56.265 56.400 -0.036 0.000 0.889 191 E CB 0.536 30.224 29.700 -0.021 0.000 0.984 191 E HN 0.478 nan 8.360 nan 0.000 0.425 192 S N 2.691 118.394 115.700 0.004 0.000 2.621 192 S HA 0.204 4.674 4.470 -0.000 0.000 0.302 192 S C 0.896 175.517 174.600 0.035 0.000 1.093 192 S CA -0.897 57.316 58.200 0.021 0.000 1.017 192 S CB 1.621 64.843 63.200 0.037 0.000 1.077 192 S HN 0.637 nan 8.310 nan 0.000 0.517 193 M N 1.013 120.635 119.600 0.037 0.000 2.080 193 M HA 0.015 4.495 4.480 -0.000 0.000 0.260 193 M C -1.256 175.084 176.300 0.067 0.000 1.068 193 M CA 1.805 57.130 55.300 0.043 0.000 1.109 193 M CB -2.359 30.262 32.600 0.034 0.000 1.342 193 M HN 0.502 nan 8.290 nan 0.000 0.405 194 P HA -0.193 nan 4.420 nan 0.000 0.215 194 P C 1.339 178.713 177.300 0.125 0.000 1.157 194 P CA 1.696 64.887 63.100 0.152 0.000 0.868 194 P CB -0.323 31.517 31.700 0.233 0.000 0.788 195 E N -0.058 120.199 120.200 0.094 0.000 2.085 195 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 195 E C 1.911 178.541 176.600 0.051 0.000 0.994 195 E CA 1.349 57.787 56.400 0.063 0.000 0.801 195 E CB -0.276 29.451 29.700 0.045 0.000 0.743 195 E HN 0.323 nan 8.360 nan 0.000 0.453 196 Q N -0.284 119.544 119.800 0.047 0.000 2.123 196 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 196 Q C 2.185 178.212 176.000 0.044 0.000 0.966 196 Q CA 1.025 56.850 55.803 0.038 0.000 0.845 196 Q CB -0.011 28.745 28.738 0.030 0.000 0.907 196 Q HN 0.342 nan 8.270 nan 0.000 0.439 197 A N 1.526 124.380 122.820 0.056 0.000 1.872 197 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 197 A C 1.894 179.518 177.584 0.066 0.000 1.187 197 A CA 1.086 53.159 52.037 0.060 0.000 0.614 197 A CB -0.196 18.846 19.000 0.070 0.000 0.826 197 A HN 0.182 nan 8.150 nan 0.000 0.442 198 E N -0.538 119.710 120.200 0.080 0.000 2.285 198 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 198 E C 0.260 176.893 176.600 0.054 0.000 0.997 198 E CA 0.758 57.203 56.400 0.076 0.000 0.845 198 E CB 0.056 29.805 29.700 0.082 0.000 0.782 198 E HN 0.438 nan 8.360 nan 0.000 0.491 199 S N -0.062 115.666 115.700 0.048 0.000 3.797 199 S HA -0.177 4.293 4.470 -0.000 0.000 0.374 199 S C -0.320 174.302 174.600 0.036 0.000 0.970 199 S CA 0.141 58.364 58.200 0.039 0.000 1.177 199 S CB -1.506 61.716 63.200 0.036 0.000 0.891 199 S HN 0.239 nan 8.310 nan 0.000 0.491 200 L N 1.664 122.907 121.223 0.033 0.000 2.442 200 L HA 0.373 4.713 4.340 -0.000 0.000 0.261 200 L C 1.109 177.985 176.870 0.010 0.000 1.000 200 L CA -0.415 54.438 54.840 0.021 0.000 0.882 200 L CB 1.309 43.375 42.059 0.012 0.000 1.207 200 L HN 0.412 nan 8.230 nan 0.000 0.443 201 E N 2.048 122.255 120.200 0.012 0.000 2.171 201 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 201 E C 1.706 178.308 176.600 0.003 0.000 0.997 201 E CA 1.821 58.230 56.400 0.016 0.000 0.810 201 E CB 0.361 30.070 29.700 0.016 0.000 0.738 201 E HN 0.737 nan 8.360 nan 0.000 0.467 202 Q N 0.473 120.241 119.800 -0.054 0.000 2.291 202 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 202 Q C 2.153 178.125 176.000 -0.048 0.000 0.976 202 Q CA 1.019 56.760 55.803 -0.102 0.000 0.875 202 Q CB -0.509 28.035 28.738 -0.323 0.000 0.927 202 Q HN 0.436 nan 8.270 nan 0.000 0.450 203 L N 0.542 121.756 121.223 -0.016 0.000 2.265 203 L HA -0.089 4.250 4.340 -0.000 0.000 0.215 203 L C 2.863 179.781 176.870 0.081 0.000 1.117 203 L CA 1.189 56.071 54.840 0.069 0.000 0.782 203 L CB -0.507 41.602 42.059 0.083 0.000 0.914 203 L HN 0.241 nan 8.230 nan 0.000 0.441 204 R N 0.567 121.100 120.500 0.053 0.000 2.120 204 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 204 R C 2.250 178.577 176.300 0.046 0.000 1.123 204 R CA 1.152 57.270 56.100 0.030 0.000 0.975 204 R CB -0.060 30.234 30.300 -0.011 0.000 0.866 204 R HN 0.353 nan 8.270 nan 0.000 0.446 205 L N -0.189 121.091 121.223 0.095 0.000 2.072 205 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 205 L C 2.521 179.462 176.870 0.119 0.000 1.079 205 L CA 1.123 56.039 54.840 0.126 0.000 0.752 205 L CB -0.270 41.894 42.059 0.175 0.000 0.906 205 L HN 0.245 nan 8.230 nan 0.000 0.436 206 M N -0.570 119.112 119.600 0.136 0.000 2.175 206 M HA -0.178 4.301 4.480 -0.000 0.000 0.264 206 M C 1.965 178.334 176.300 0.114 0.000 1.063 206 M CA 1.552 56.942 55.300 0.150 0.000 1.119 206 M CB -0.814 31.913 32.600 0.212 0.000 1.377 206 M HN 0.273 nan 8.290 nan 0.000 0.415 207 N N 1.310 120.070 118.700 0.099 0.000 2.069 207 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 207 N C 1.475 177.015 175.510 0.049 0.000 1.031 207 N CA 1.985 55.077 53.050 0.070 0.000 0.852 207 N CB -0.106 38.413 38.487 0.053 0.000 1.018 207 N HN 0.305 nan 8.380 nan 0.000 0.423 208 A N -1.174 121.672 122.820 0.043 0.000 2.235 208 A HA 0.331 4.651 4.320 -0.000 0.000 0.208 208 A C 1.506 179.117 177.584 0.045 0.000 1.172 208 A CA 0.883 52.940 52.037 0.032 0.000 0.786 208 A CB -0.909 18.102 19.000 0.019 0.000 0.804 208 A HN 0.618 nan 8.150 nan 0.000 0.479 209 G N -1.017 107.819 108.800 0.059 0.000 2.143 209 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.249 209 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.249 209 G C 0.081 175.024 174.900 0.072 0.000 0.981 209 G CA 0.223 45.359 45.100 0.060 0.000 0.665 209 G HN 0.516 nan 8.290 nan 0.000 0.528 210 I N 1.311 121.934 120.570 0.089 0.000 2.379 210 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 210 I C 0.675 176.863 176.117 0.118 0.000 1.063 210 I CA -0.788 60.575 61.300 0.105 0.000 1.351 210 I CB 0.781 38.857 38.000 0.127 0.000 1.410 210 I HN 0.163 nan 8.210 nan 0.000 0.505 211 N N 7.607 126.368 118.700 0.103 0.000 2.513 211 N HA 0.295 5.035 4.740 -0.000 0.000 0.268 211 N C -0.907 174.675 175.510 0.119 0.000 1.180 211 N CA 0.198 53.307 53.050 0.099 0.000 0.948 211 N CB 0.617 39.147 38.487 0.070 0.000 1.083 211 N HN 0.429 nan 8.380 nan 0.000 0.455 212 I N 2.627 123.275 120.570 0.129 0.000 2.411 212 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 212 I C 0.194 176.362 176.117 0.085 0.000 1.012 212 I CA -0.794 60.596 61.300 0.149 0.000 1.119 212 I CB 1.464 39.615 38.000 0.251 0.000 1.261 212 I HN 0.415 nan 8.210 nan 0.000 0.448 213 R N 4.467 124.999 120.500 0.053 0.000 2.297 213 R HA 0.459 4.799 4.340 -0.000 0.000 0.308 213 R C 0.102 176.310 176.300 -0.153 0.000 1.029 213 R CA -0.251 55.792 56.100 -0.095 0.000 0.929 213 R CB 1.264 31.480 30.300 -0.141 0.000 1.046 213 R HN 0.754 nan 8.270 nan 0.000 0.461 214 T N 0.416 114.803 114.554 -0.278 0.000 2.881 214 T HA 0.515 4.865 4.350 -0.000 0.000 0.278 214 T C -0.462 173.919 174.700 -0.532 0.000 0.982 214 T CA -0.483 61.498 62.100 -0.199 0.000 0.989 214 T CB 0.803 69.589 68.868 -0.137 0.000 1.058 214 T HN 0.366 nan 8.240 nan 0.000 0.529 215 F N -0.032 119.920 119.950 0.004 0.000 2.585 215 F HA 0.395 4.922 4.527 -0.000 0.000 0.319 215 F C 0.127 175.936 175.800 0.016 0.000 1.165 215 F CA -0.946 57.056 58.000 0.005 0.000 0.949 215 F CB 2.097 41.099 39.000 0.003 0.000 1.218 215 F HN 0.761 nan 8.300 nan 0.000 0.453 216 E N 3.236 123.518 120.200 0.136 0.000 2.338 216 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 216 E C -0.967 175.706 176.600 0.122 0.000 1.029 216 E CA -0.435 56.031 56.400 0.110 0.000 0.872 216 E CB 1.186 30.924 29.700 0.063 0.000 1.015 216 E HN 0.513 nan 8.360 nan 0.000 0.417 217 V N 0.376 120.365 119.914 0.124 0.000 3.141 217 V HA 0.844 4.964 4.120 -0.000 0.000 0.312 217 V C -0.171 175.970 176.094 0.078 0.000 1.157 217 V CA -0.766 61.587 62.300 0.089 0.000 1.041 217 V CB 1.109 32.978 31.823 0.076 0.000 1.071 217 V HN 0.817 nan 8.190 nan 0.000 0.441 218 A N 0.997 123.828 122.820 0.018 0.000 2.386 218 A HA 0.745 5.065 4.320 -0.000 0.000 0.246 218 A C 0.945 178.437 177.584 -0.154 0.000 1.089 218 A CA 0.175 52.191 52.037 -0.036 0.000 0.790 218 A CB -0.236 18.736 19.000 -0.047 0.000 1.042 218 A HN 2.495 nan 8.150 nan 0.000 0.497 219 A N 1.059 123.687 122.820 -0.320 0.000 2.587 219 A HA 0.438 4.758 4.320 -0.000 0.000 0.235 219 A C 0.927 178.190 177.584 -0.534 0.000 1.044 219 A CA 0.913 52.445 52.037 -0.843 0.000 0.754 219 A CB -0.737 17.969 19.000 -0.491 0.000 0.968 219 A HN 1.751 nan 8.150 nan 0.000 0.509 220 T N 0.885 115.106 114.554 -0.556 0.000 2.929 220 T HA 0.640 4.990 4.350 -0.000 0.000 0.284 220 T C 0.586 175.233 174.700 -0.088 0.000 1.014 220 T CA -0.072 61.932 62.100 -0.161 0.000 1.051 220 T CB 1.496 70.360 68.868 -0.008 0.000 1.028 220 T HN 1.368 nan 8.240 nan 0.000 0.485 221 G N 2.660 111.424 108.800 -0.059 0.000 2.559 221 G HA2 0.459 4.419 3.960 -0.000 0.000 0.235 221 G HA3 0.459 4.419 3.960 -0.000 0.000 0.235 221 G C -1.931 172.957 174.900 -0.019 0.000 1.266 221 G CA -1.039 44.036 45.100 -0.042 0.000 0.847 221 G HN 0.809 nan 8.290 nan 0.000 0.583 222 P HA 0.232 nan 4.420 nan 0.000 0.271 222 P C 0.448 177.743 177.300 -0.009 0.000 1.233 222 P CA -0.034 63.063 63.100 -0.005 0.000 0.789 222 P CB 0.931 32.625 31.700 -0.009 0.000 0.951 223 G N -0.602 108.197 108.800 -0.003 0.000 2.521 223 G HA2 0.479 4.439 3.960 -0.000 0.000 0.323 223 G HA3 0.479 4.439 3.960 -0.000 0.000 0.323 223 G C -1.000 173.897 174.900 -0.006 0.000 1.211 223 G CA -0.674 44.424 45.100 -0.003 0.000 0.979 223 G HN 0.343 nan 8.290 nan 0.000 0.490 224 V N 1.233 121.144 119.914 -0.004 0.000 2.239 224 V HA 0.248 4.368 4.120 -0.000 0.000 0.267 224 V C -0.482 175.610 176.094 -0.004 0.000 1.056 224 V CA -0.235 62.062 62.300 -0.006 0.000 0.830 224 V CB 0.581 32.401 31.823 -0.005 0.000 1.090 224 V HN 0.780 nan 8.190 nan 0.000 0.459 225 D N 1.075 121.472 120.400 -0.004 0.000 2.469 225 D HA 0.112 4.752 4.640 -0.000 0.000 0.240 225 D C 0.979 177.275 176.300 -0.006 0.000 1.087 225 D CA 0.439 54.437 54.000 -0.004 0.000 0.876 225 D CB 0.677 41.477 40.800 0.000 0.000 1.160 225 D HN 0.629 nan 8.370 nan 0.000 0.497 226 T N -2.606 111.945 114.554 -0.006 0.000 2.907 226 T HA 0.418 4.768 4.350 -0.000 0.000 0.292 226 T C -2.339 172.356 174.700 -0.007 0.000 1.043 226 T CA -2.156 59.941 62.100 -0.006 0.000 1.003 226 T CB 2.515 71.380 68.868 -0.004 0.000 1.084 226 T HN -0.382 nan 8.240 nan 0.000 0.483 227 P HA -0.076 nan 4.420 nan 0.000 0.216 227 P C 1.654 178.950 177.300 -0.006 0.000 1.150 227 P CA 1.602 64.698 63.100 -0.007 0.000 0.843 227 P CB -0.184 31.512 31.700 -0.005 0.000 0.787 228 A N -1.175 121.642 122.820 -0.006 0.000 1.858 228 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 228 A C 2.445 180.024 177.584 -0.008 0.000 1.190 228 A CA 1.849 53.882 52.037 -0.006 0.000 0.617 228 A CB -1.706 17.291 19.000 -0.004 0.000 0.827 228 A HN 0.214 nan 8.150 nan 0.000 0.443 229 C N -1.236 118.060 119.300 -0.008 0.000 2.425 229 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 229 C C 2.582 177.564 174.990 -0.013 0.000 1.280 229 C CA 1.168 60.180 59.018 -0.009 0.000 1.744 229 C CB -1.414 26.322 27.740 -0.007 0.000 1.989 229 C HN 0.694 nan 8.230 nan 0.000 0.491 230 L N 1.382 122.597 121.223 -0.012 0.000 2.042 230 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 230 L C 2.368 179.228 176.870 -0.016 0.000 1.076 230 L CA 2.093 56.925 54.840 -0.014 0.000 0.749 230 L CB -0.786 41.267 42.059 -0.010 0.000 0.893 230 L HN 0.239 nan 8.230 nan 0.000 0.432 231 E N -0.073 120.120 120.200 -0.013 0.000 2.150 231 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 231 E C 2.185 178.774 176.600 -0.018 0.000 0.985 231 E CA 0.963 57.356 56.400 -0.013 0.000 0.814 231 E CB -0.186 29.509 29.700 -0.009 0.000 0.752 231 E HN 0.533 nan 8.360 nan 0.000 0.466 232 K N 0.484 120.873 120.400 -0.018 0.000 2.026 232 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 232 K C 2.074 178.655 176.600 -0.031 0.000 1.048 232 K CA 0.982 57.257 56.287 -0.021 0.000 0.929 232 K CB 0.046 32.536 32.500 -0.018 0.000 0.713 232 K HN -0.080 nan 8.250 nan 0.000 0.439 233 V N 0.928 120.820 119.914 -0.036 0.000 2.407 233 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 233 V C 2.211 178.264 176.094 -0.067 0.000 1.055 233 V CA 1.739 64.006 62.300 -0.056 0.000 1.049 233 V CB -0.508 31.278 31.823 -0.061 0.000 0.662 233 V HN 0.282 nan 8.190 nan 0.000 0.455 234 R N 0.419 120.889 120.500 -0.050 0.000 2.070 234 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 234 R C 2.539 178.816 176.300 -0.038 0.000 1.138 234 R CA 1.634 57.708 56.100 -0.044 0.000 0.936 234 R CB -0.804 29.482 30.300 -0.024 0.000 0.839 234 R HN 0.502 nan 8.270 nan 0.000 0.429 235 A N 1.121 123.924 122.820 -0.029 0.000 1.917 235 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 235 A C 2.198 179.763 177.584 -0.031 0.000 1.182 235 A CA 1.400 53.422 52.037 -0.025 0.000 0.633 235 A CB -0.653 18.335 19.000 -0.020 0.000 0.819 235 A HN 0.202 nan 8.150 nan 0.000 0.448 236 L N -1.354 119.846 121.223 -0.038 0.000 2.005 236 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 236 L C 2.913 179.752 176.870 -0.051 0.000 1.072 236 L CA 1.624 56.439 54.840 -0.043 0.000 0.744 236 L CB -0.457 41.573 42.059 -0.047 0.000 0.895 236 L HN 0.410 nan 8.230 nan 0.000 0.433 237 M N -0.876 118.681 119.600 -0.072 0.000 2.229 237 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 237 M C 2.428 178.695 176.300 -0.055 0.000 1.063 237 M CA 1.482 56.730 55.300 -0.087 0.000 1.114 237 M CB -0.503 32.000 32.600 -0.163 0.000 1.387 237 M HN 0.330 nan 8.290 nan 0.000 0.420 238 A N 1.334 124.130 122.820 -0.041 0.000 1.841 238 A HA -0.238 4.082 4.320 -0.000 0.000 0.214 238 A C 2.059 179.632 177.584 -0.019 0.000 1.195 238 A CA 1.834 53.857 52.037 -0.022 0.000 0.611 238 A CB -1.006 17.983 19.000 -0.017 0.000 0.835 238 A HN 0.655 nan 8.150 nan 0.000 0.443 239 Q N -0.399 119.388 119.800 -0.021 0.000 2.181 239 Q HA -0.231 4.109 4.340 -0.000 0.000 0.205 239 Q C 1.768 177.756 176.000 -0.019 0.000 0.980 239 Q CA 1.761 57.553 55.803 -0.018 0.000 0.862 239 Q CB -0.542 28.185 28.738 -0.019 0.000 0.905 239 Q HN 0.765 nan 8.270 nan 0.000 0.429 240 E N 0.576 120.762 120.200 -0.024 0.000 2.331 240 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 240 E C 0.212 176.802 176.600 -0.017 0.000 1.008 240 E CA 0.231 56.617 56.400 -0.024 0.000 0.843 240 E CB 0.057 29.738 29.700 -0.032 0.000 0.761 240 E HN 0.412 nan 8.360 nan 0.000 0.507 241 L N 0.000 121.215 121.223 -0.013 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 241 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502