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 3nte_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVQNIQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRVHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTN NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQASQE VKNWMTETLL VQNANPDcKT DATA SEQUENCE ILKALGPAAT LEEMMTAcQG V 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.279 177.300 -0.035 0.000 1.155 1 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 1 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 2 I N 0.450 121.004 120.570 -0.027 0.000 2.498 2 I HA 0.633 4.804 4.170 0.002 0.000 0.290 2 I C -0.693 175.405 176.117 -0.032 0.000 1.032 2 I CA -0.991 60.302 61.300 -0.011 0.000 1.073 2 I CB 2.341 40.350 38.000 0.016 0.000 1.251 2 I HN 0.012 nan 8.210 nan 0.000 0.426 3 V N 4.890 124.784 119.914 -0.033 0.000 3.007 3 V HA 0.349 4.470 4.120 0.002 0.000 0.311 3 V C -0.672 175.409 176.094 -0.021 0.000 1.120 3 V CA -0.645 61.636 62.300 -0.033 0.000 0.980 3 V CB 2.531 34.325 31.823 -0.048 0.000 1.033 3 V HN 0.774 nan 8.190 nan 0.000 0.429 4 Q N 2.595 122.384 119.800 -0.018 0.000 2.271 4 Q HA 0.384 4.725 4.340 0.002 0.000 0.258 4 Q C -0.339 175.652 176.000 -0.014 0.000 0.936 4 Q CA -0.640 55.155 55.803 -0.014 0.000 0.909 4 Q CB 1.182 29.913 28.738 -0.011 0.000 1.253 4 Q HN 0.761 nan 8.270 nan 0.000 0.440 5 N N 3.296 121.988 118.700 -0.012 0.000 2.340 5 N HA -0.023 4.718 4.740 0.002 0.000 0.236 5 N C 1.009 176.513 175.510 -0.010 0.000 1.296 5 N CA 0.047 53.090 53.050 -0.011 0.000 0.896 5 N CB 0.488 38.969 38.487 -0.010 0.000 1.127 5 N HN 0.685 nan 8.380 nan 0.000 0.442 6 I N 0.660 121.224 120.570 -0.010 0.000 2.614 6 I HA -0.225 3.946 4.170 0.002 0.000 0.258 6 I C 1.923 178.036 176.117 -0.008 0.000 1.189 6 I CA 1.173 62.468 61.300 -0.009 0.000 1.462 6 I CB -0.536 37.459 38.000 -0.008 0.000 1.092 6 I HN 0.640 nan 8.210 nan 0.000 0.442 7 Q N 0.442 120.238 119.800 -0.008 0.000 2.403 7 Q HA 0.166 4.507 4.340 0.002 0.000 0.203 7 Q C 1.311 177.306 176.000 -0.008 0.000 0.932 7 Q CA 0.818 56.617 55.803 -0.007 0.000 0.945 7 Q CB 0.257 28.990 28.738 -0.007 0.000 1.045 7 Q HN 0.390 nan 8.270 nan 0.000 0.511 8 G N 0.501 109.297 108.800 -0.008 0.000 2.195 8 G HA2 -0.290 3.671 3.960 0.002 0.000 0.246 8 G HA3 -0.290 3.671 3.960 0.002 0.000 0.246 8 G C -0.192 174.703 174.900 -0.008 0.000 0.984 8 G CA 0.089 45.184 45.100 -0.007 0.000 0.633 8 G HN 0.451 nan 8.290 nan 0.000 0.525 9 Q N 0.505 120.300 119.800 -0.009 0.000 2.327 9 Q HA 0.602 4.943 4.340 0.002 0.000 0.254 9 Q C 0.462 176.457 176.000 -0.008 0.000 0.952 9 Q CA -0.248 55.549 55.803 -0.010 0.000 0.884 9 Q CB 0.677 29.409 28.738 -0.011 0.000 1.224 9 Q HN 0.207 nan 8.270 nan 0.000 0.422 10 M N 3.128 122.723 119.600 -0.008 0.000 2.143 10 M HA 0.201 4.682 4.480 0.002 0.000 0.348 10 M C -0.361 175.940 176.300 0.002 0.000 1.375 10 M CA -0.182 55.116 55.300 -0.004 0.000 1.124 10 M CB -0.228 32.370 32.600 -0.002 0.000 1.669 10 M HN 0.524 nan 8.290 nan 0.000 0.469 11 V N 0.938 120.856 119.914 0.007 0.000 3.113 11 V HA 0.583 4.704 4.120 0.002 0.000 0.316 11 V C -0.280 175.843 176.094 0.049 0.000 1.125 11 V CA -0.935 61.380 62.300 0.025 0.000 1.026 11 V CB 2.205 34.035 31.823 0.012 0.000 1.080 11 V HN 0.845 nan 8.190 nan 0.000 0.444 12 H N 1.674 120.730 119.070 -0.023 0.000 2.527 12 H HA 0.498 5.055 4.556 0.002 0.000 0.321 12 H C -1.023 174.295 175.328 -0.017 0.000 1.087 12 H CA -0.240 55.795 56.048 -0.020 0.000 1.337 12 H CB 1.808 31.558 29.762 -0.020 0.000 1.440 12 H HN 0.835 nan 8.280 nan 0.000 0.490 13 Q N 3.190 122.595 119.800 -0.657 0.000 2.333 13 Q HA 0.462 4.803 4.340 0.002 0.000 0.268 13 Q C -0.972 174.569 176.000 -0.766 0.000 1.007 13 Q CA -0.697 54.789 55.803 -0.528 0.000 0.810 13 Q CB 1.496 30.078 28.738 -0.260 0.000 1.264 13 Q HN 0.807 nan 8.270 nan 0.000 0.452 14 A N 4.220 126.766 122.820 -0.456 0.000 2.555 14 A HA 0.177 4.498 4.320 0.002 0.000 0.233 14 A C -0.077 177.441 177.584 -0.111 0.000 1.060 14 A CA -0.134 51.812 52.037 -0.152 0.000 0.759 14 A CB -0.121 18.894 19.000 0.026 0.000 0.995 14 A HN 0.857 nan 8.150 nan 0.000 0.506 15 I N 1.774 122.325 120.570 -0.032 0.000 2.775 15 I HA 0.016 4.187 4.170 0.002 0.000 0.290 15 I C 1.234 177.340 176.117 -0.018 0.000 1.203 15 I CA 0.235 61.517 61.300 -0.030 0.000 1.433 15 I CB 0.058 38.054 38.000 -0.007 0.000 1.354 15 I HN 0.748 nan 8.210 nan 0.000 0.579 16 S N 5.611 121.296 115.700 -0.024 0.000 2.560 16 S HA 0.129 4.600 4.470 0.002 0.000 0.284 16 S C -1.745 172.861 174.600 0.011 0.000 1.327 16 S CA -1.029 57.164 58.200 -0.011 0.000 1.055 16 S CB 0.796 63.987 63.200 -0.015 0.000 0.868 16 S HN 0.454 nan 8.310 nan 0.000 0.506 17 P HA -0.081 nan 4.420 nan 0.000 0.219 17 P C 1.254 178.573 177.300 0.032 0.000 1.146 17 P CA 1.081 64.198 63.100 0.028 0.000 0.808 17 P CB 0.079 31.792 31.700 0.021 0.000 0.779 18 R N -1.470 119.043 120.500 0.022 0.000 2.093 18 R HA 0.022 4.363 4.340 0.002 0.000 0.224 18 R C 2.052 178.373 176.300 0.035 0.000 1.101 18 R CA 1.424 57.538 56.100 0.024 0.000 0.979 18 R CB -1.249 29.058 30.300 0.013 0.000 0.877 18 R HN 0.180 nan 8.270 nan 0.000 0.441 19 T N 2.030 116.602 114.554 0.030 0.000 2.737 19 T HA -0.061 4.290 4.350 0.002 0.000 0.265 19 T C 1.958 176.713 174.700 0.092 0.000 1.038 19 T CA 0.945 63.069 62.100 0.039 0.000 1.144 19 T CB -0.158 68.711 68.868 0.001 0.000 0.866 19 T HN 0.096 nan 8.240 nan 0.000 0.434 20 L N 1.252 122.530 121.223 0.091 0.000 2.042 20 L HA -0.164 4.178 4.340 0.002 0.000 0.210 20 L C 2.539 179.505 176.870 0.160 0.000 1.076 20 L CA 1.137 56.068 54.840 0.153 0.000 0.749 20 L CB -0.627 41.502 42.059 0.117 0.000 0.893 20 L HN 0.251 nan 8.230 nan 0.000 0.432 21 N N 0.141 118.898 118.700 0.095 0.000 2.188 21 N HA -0.137 4.604 4.740 0.002 0.000 0.184 21 N C 1.842 177.388 175.510 0.060 0.000 1.018 21 N CA 1.430 54.518 53.050 0.064 0.000 0.858 21 N CB -0.338 38.172 38.487 0.038 0.000 0.989 21 N HN 0.320 nan 8.380 nan 0.000 0.426 22 A N 1.384 124.254 122.820 0.082 0.000 1.877 22 A HA -0.165 4.156 4.320 0.002 0.000 0.216 22 A C 2.071 179.731 177.584 0.126 0.000 1.186 22 A CA 1.222 53.309 52.037 0.083 0.000 0.620 22 A CB -1.222 17.829 19.000 0.085 0.000 0.822 22 A HN 0.621 nan 8.150 nan 0.000 0.443 23 W N 0.712 122.016 121.300 0.006 0.000 2.338 23 W HA -0.174 4.487 4.660 0.001 0.000 0.304 23 W C 1.591 178.121 176.519 0.020 0.000 1.212 23 W CA 2.022 59.381 57.345 0.022 0.000 1.264 23 W CB -0.222 29.260 29.460 0.037 0.000 1.142 23 W HN 0.183 nan 8.180 nan 0.000 0.512 24 V N 1.567 121.383 119.914 -0.164 0.000 2.490 24 V HA -0.282 3.839 4.120 0.002 0.000 0.250 24 V C 2.365 178.311 176.094 -0.246 0.000 1.061 24 V CA 2.267 64.398 62.300 -0.280 0.000 1.064 24 V CB -0.870 30.908 31.823 -0.075 0.000 0.670 24 V HN -0.008 nan 8.190 nan 0.000 0.461 25 K N 0.016 120.330 120.400 -0.143 0.000 2.062 25 K HA -0.052 4.269 4.320 0.002 0.000 0.205 25 K C 1.928 178.437 176.600 -0.152 0.000 1.051 25 K CA 1.197 57.418 56.287 -0.110 0.000 0.941 25 K CB -0.634 31.837 32.500 -0.048 0.000 0.719 25 K HN 0.251 nan 8.250 nan 0.000 0.440 26 V N 0.163 119.978 119.914 -0.165 0.000 2.282 26 V HA -0.265 3.856 4.120 0.002 0.000 0.249 26 V C 2.185 178.097 176.094 -0.304 0.000 1.057 26 V CA 1.904 64.101 62.300 -0.172 0.000 1.032 26 V CB -0.381 31.401 31.823 -0.069 0.000 0.645 26 V HN 0.100 nan 8.190 nan 0.000 0.447 27 V N -0.479 119.108 119.914 -0.544 0.000 2.295 27 V HA -0.269 3.852 4.120 0.002 0.000 0.246 27 V C 2.356 178.232 176.094 -0.363 0.000 1.049 27 V CA 2.092 64.039 62.300 -0.588 0.000 1.024 27 V CB -0.714 30.591 31.823 -0.864 0.000 0.648 27 V HN 0.597 nan 8.190 nan 0.000 0.447 28 E N -0.198 119.848 120.200 -0.257 0.000 2.058 28 E HA -0.289 4.062 4.350 0.002 0.000 0.194 28 E C 2.276 178.797 176.600 -0.132 0.000 0.997 28 E CA 1.820 58.135 56.400 -0.142 0.000 0.801 28 E CB -0.055 29.582 29.700 -0.104 0.000 0.746 28 E HN 0.592 nan 8.360 nan 0.000 0.450 29 E N 0.355 120.475 120.200 -0.133 0.000 2.102 29 E HA -0.036 4.315 4.350 0.002 0.000 0.190 29 E C 0.545 177.083 176.600 -0.102 0.000 0.971 29 E CA 0.746 57.088 56.400 -0.097 0.000 0.821 29 E CB 0.343 29.999 29.700 -0.073 0.000 0.777 29 E HN -0.165 nan 8.360 nan 0.000 0.460 30 K N 0.499 120.822 120.400 -0.129 0.000 3.173 30 K HA 0.343 4.664 4.320 0.002 0.000 0.255 30 K C 0.278 176.777 176.600 -0.168 0.000 1.235 30 K CA 0.402 56.624 56.287 -0.108 0.000 1.250 30 K CB -0.111 32.345 32.500 -0.074 0.000 1.382 30 K HN 0.232 nan 8.250 nan 0.000 0.421 31 A N 0.497 123.186 122.820 -0.218 0.000 2.623 31 A HA -0.287 4.034 4.320 0.002 0.000 0.260 31 A C 0.642 177.882 177.584 -0.573 0.000 1.768 31 A CA 2.114 53.913 52.037 -0.395 0.000 1.052 31 A CB -0.915 17.969 19.000 -0.193 0.000 0.464 31 A HN 0.448 nan 8.150 nan 0.000 0.414 32 F N -0.212 119.763 119.950 0.042 0.000 2.881 32 F HA 0.457 4.986 4.527 0.002 0.000 0.343 32 F C 0.969 176.786 175.800 0.028 0.000 1.233 32 F CA 0.130 58.162 58.000 0.052 0.000 1.262 32 F CB 0.347 39.435 39.000 0.147 0.000 0.980 32 F HN 0.285 nan 8.300 nan 0.000 0.506 33 S N 1.368 117.138 115.700 0.116 0.000 2.576 33 S HA 0.177 4.648 4.470 0.002 0.000 0.276 33 S C -1.247 173.401 174.600 0.079 0.000 1.339 33 S CA -1.068 57.182 58.200 0.083 0.000 1.039 33 S CB 1.063 64.287 63.200 0.040 0.000 0.902 33 S HN 0.014 nan 8.310 nan 0.000 0.516 34 P HA -0.115 nan 4.420 nan 0.000 0.218 34 P C 0.781 178.117 177.300 0.060 0.000 1.146 34 P CA 1.207 64.340 63.100 0.055 0.000 0.813 34 P CB 0.031 31.756 31.700 0.042 0.000 0.778 35 E N -0.737 119.496 120.200 0.055 0.000 2.267 35 E HA -0.117 4.234 4.350 0.002 0.000 0.197 35 E C 1.808 178.459 176.600 0.085 0.000 0.998 35 E CA 0.761 57.196 56.400 0.058 0.000 0.830 35 E CB -0.474 29.250 29.700 0.040 0.000 0.751 35 E HN 0.124 nan 8.360 nan 0.000 0.491 36 V N 0.948 120.917 119.914 0.092 0.000 2.407 36 V HA -0.254 3.867 4.120 0.002 0.000 0.248 36 V C 2.023 178.260 176.094 0.239 0.000 1.055 36 V CA 1.339 63.729 62.300 0.150 0.000 1.049 36 V CB -0.301 31.586 31.823 0.107 0.000 0.662 36 V HN 0.194 nan 8.190 nan 0.000 0.455 37 I N -0.093 120.577 120.570 0.166 0.000 2.163 37 I HA -0.099 4.072 4.170 0.002 0.000 0.240 37 I C -0.062 176.166 176.117 0.186 0.000 1.081 37 I CA 1.789 63.191 61.300 0.170 0.000 1.353 37 I CB -1.822 36.236 38.000 0.096 0.000 1.054 37 I HN 0.309 nan 8.210 nan 0.000 0.407 38 P HA -0.153 nan 4.420 nan 0.000 0.216 38 P C 1.943 179.305 177.300 0.103 0.000 1.150 38 P CA 1.429 64.586 63.100 0.095 0.000 0.837 38 P CB -0.093 31.648 31.700 0.068 0.000 0.786 39 M N -2.231 117.459 119.600 0.150 0.000 2.099 39 M HA -0.100 4.381 4.480 0.002 0.000 0.262 39 M C 2.102 178.512 176.300 0.183 0.000 1.067 39 M CA 1.540 56.940 55.300 0.166 0.000 1.124 39 M CB -1.809 30.919 32.600 0.212 0.000 1.353 39 M HN -0.048 nan 8.290 nan 0.000 0.410 40 F N 0.807 120.832 119.950 0.124 0.000 2.126 40 F HA -0.224 4.304 4.527 0.002 0.000 0.299 40 F C 2.759 178.455 175.800 -0.172 0.000 1.096 40 F CA 1.933 59.867 58.000 -0.111 0.000 1.255 40 F CB -0.447 38.459 39.000 -0.156 0.000 0.997 40 F HN 0.136 nan 8.300 nan 0.000 0.479 41 S N -0.185 115.465 115.700 -0.084 0.000 2.368 41 S HA -0.097 4.375 4.470 0.002 0.000 0.224 41 S C 2.296 176.772 174.600 -0.207 0.000 1.029 41 S CA 1.046 59.143 58.200 -0.172 0.000 0.988 41 S CB -0.776 62.420 63.200 -0.008 0.000 0.838 41 S HN 0.530 nan 8.310 nan 0.000 0.462 42 A N 1.249 123.998 122.820 -0.118 0.000 1.877 42 A HA 0.041 4.362 4.320 0.002 0.000 0.216 42 A C 2.142 179.639 177.584 -0.145 0.000 1.186 42 A CA 1.406 53.385 52.037 -0.096 0.000 0.620 42 A CB -0.797 18.183 19.000 -0.033 0.000 0.822 42 A HN 0.555 nan 8.150 nan 0.000 0.443 43 L N 0.403 121.518 121.223 -0.181 0.000 2.217 43 L HA -0.094 4.247 4.340 0.002 0.000 0.211 43 L C 2.343 179.019 176.870 -0.323 0.000 1.107 43 L CA 1.338 56.063 54.840 -0.192 0.000 0.783 43 L CB -0.166 41.826 42.059 -0.113 0.000 0.919 43 L HN 0.547 nan 8.230 nan 0.000 0.442 44 S N -1.668 113.721 115.700 -0.519 0.000 2.660 44 S HA 0.037 4.508 4.470 0.002 0.000 0.227 44 S C 0.535 174.934 174.600 -0.336 0.000 0.948 44 S CA -0.490 57.378 58.200 -0.554 0.000 0.948 44 S CB -0.315 62.290 63.200 -0.993 0.000 0.779 44 S HN 0.213 nan 8.310 nan 0.000 0.487 45 E N 1.734 121.790 120.200 -0.240 0.000 2.465 45 E HA 0.391 4.742 4.350 0.002 0.000 0.260 45 E C 1.378 177.902 176.600 -0.126 0.000 0.980 45 E CA 1.244 57.550 56.400 -0.158 0.000 0.927 45 E CB -0.266 29.365 29.700 -0.116 0.000 0.934 45 E HN 0.467 nan 8.360 nan 0.000 0.459 46 G N 2.741 111.480 108.800 -0.101 0.000 2.184 46 G HA2 -0.318 3.643 3.960 0.002 0.000 0.264 46 G HA3 -0.318 3.643 3.960 0.002 0.000 0.264 46 G C 0.438 175.301 174.900 -0.062 0.000 0.975 46 G CA 0.237 45.294 45.100 -0.071 0.000 0.642 46 G HN 0.991 nan 8.290 nan 0.000 0.536 47 A N 0.922 123.687 122.820 -0.092 0.000 2.520 47 A HA 0.587 4.908 4.320 0.002 0.000 0.245 47 A C 1.149 178.721 177.584 -0.021 0.000 1.072 47 A CA 1.336 53.334 52.037 -0.066 0.000 0.761 47 A CB 0.047 18.968 19.000 -0.132 0.000 1.004 47 A HN 1.841 nan 8.150 nan 0.000 0.499 48 T N 0.877 115.451 114.554 0.033 0.000 2.788 48 T HA 0.383 4.734 4.350 0.002 0.000 0.287 48 T C -1.817 172.912 174.700 0.048 0.000 1.007 48 T CA -1.217 60.906 62.100 0.038 0.000 1.005 48 T CB 0.527 69.425 68.868 0.050 0.000 1.012 48 T HN 0.321 nan 8.240 nan 0.000 0.530 49 P HA -0.160 nan 4.420 nan 0.000 0.216 49 P C 1.804 179.162 177.300 0.097 0.000 1.153 49 P CA 1.227 64.392 63.100 0.108 0.000 0.858 49 P CB -0.016 31.634 31.700 -0.083 0.000 0.789 50 Q N -0.219 119.588 119.800 0.011 0.000 2.077 50 Q HA -0.234 4.107 4.340 0.002 0.000 0.206 50 Q C 1.608 177.635 176.000 0.044 0.000 0.989 50 Q CA 1.895 57.694 55.803 -0.006 0.000 0.853 50 Q CB -0.512 28.155 28.738 -0.117 0.000 0.907 50 Q HN 0.214 nan 8.270 nan 0.000 0.418 51 D N 0.359 120.797 120.400 0.063 0.000 2.123 51 D HA -0.169 4.472 4.640 0.002 0.000 0.196 51 D C 2.069 178.389 176.300 0.034 0.000 0.992 51 D CA 1.064 55.107 54.000 0.071 0.000 0.833 51 D CB -0.206 40.635 40.800 0.068 0.000 0.954 51 D HN 0.330 nan 8.370 nan 0.000 0.455 52 L N 0.933 122.185 121.223 0.047 0.000 2.083 52 L HA -0.152 4.189 4.340 0.002 0.000 0.209 52 L C 2.134 179.060 176.870 0.093 0.000 1.083 52 L CA 0.808 55.664 54.840 0.027 0.000 0.752 52 L CB -0.350 41.713 42.059 0.007 0.000 0.899 52 L HN -0.025 nan 8.230 nan 0.000 0.433 53 N N -0.803 117.999 118.700 0.170 0.000 2.244 53 N HA -0.122 4.619 4.740 0.002 0.000 0.183 53 N C 1.835 177.419 175.510 0.123 0.000 1.016 53 N CA 1.539 54.691 53.050 0.170 0.000 0.866 53 N CB -0.288 38.302 38.487 0.171 0.000 0.980 53 N HN 0.260 nan 8.380 nan 0.000 0.430 54 T N 1.579 116.192 114.554 0.099 0.000 2.720 54 T HA -0.062 4.290 4.350 0.002 0.000 0.268 54 T C 2.070 176.841 174.700 0.120 0.000 1.037 54 T CA 1.068 63.226 62.100 0.096 0.000 1.144 54 T CB -0.093 68.824 68.868 0.081 0.000 0.864 54 T HN 0.211 nan 8.240 nan 0.000 0.444 55 M N 0.329 119.982 119.600 0.088 0.000 2.159 55 M HA 0.004 4.485 4.480 0.002 0.000 0.263 55 M C 2.103 178.586 176.300 0.304 0.000 1.063 55 M CA 1.458 56.827 55.300 0.114 0.000 1.110 55 M CB -0.456 32.019 32.600 -0.209 0.000 1.374 55 M HN 0.200 nan 8.290 nan 0.000 0.411 56 L N -0.356 120.996 121.223 0.215 0.000 2.109 56 L HA -0.156 4.185 4.340 0.002 0.000 0.207 56 L C 1.960 178.957 176.870 0.213 0.000 1.086 56 L CA 0.662 55.644 54.840 0.237 0.000 0.760 56 L CB -0.859 41.289 42.059 0.149 0.000 0.910 56 L HN 0.317 nan 8.230 nan 0.000 0.437 57 N N -0.615 118.189 118.700 0.173 0.000 2.289 57 N HA -0.171 4.570 4.740 0.002 0.000 0.184 57 N C 1.830 177.430 175.510 0.151 0.000 1.016 57 N CA 1.479 54.615 53.050 0.143 0.000 0.872 57 N CB -0.441 38.114 38.487 0.114 0.000 0.973 57 N HN 0.164 nan 8.380 nan 0.000 0.433 58 T N 0.114 114.782 114.554 0.190 0.000 2.915 58 T HA -0.023 4.328 4.350 0.002 0.000 0.269 58 T C 1.332 176.122 174.700 0.151 0.000 1.071 58 T CA 0.917 63.123 62.100 0.177 0.000 1.132 58 T CB 0.054 69.066 68.868 0.239 0.000 0.878 58 T HN 0.173 nan 8.240 nan 0.000 0.479 59 V N -1.292 118.734 119.914 0.187 0.000 3.006 59 V HA 0.608 4.729 4.120 0.002 0.000 0.357 59 V C 1.926 178.154 176.094 0.223 0.000 1.377 59 V CA 0.140 62.519 62.300 0.132 0.000 1.198 59 V CB -0.203 31.580 31.823 -0.067 0.000 1.216 59 V HN 0.241 nan 8.190 nan 0.000 0.520 60 G N 1.399 110.313 108.800 0.190 0.000 2.471 60 G HA2 -0.032 3.929 3.960 0.002 0.000 0.219 60 G HA3 -0.032 3.929 3.960 0.002 0.000 0.219 60 G C 1.381 176.382 174.900 0.169 0.000 1.125 60 G CA 0.760 45.963 45.100 0.172 0.000 0.775 60 G HN 0.745 nan 8.290 nan 0.000 0.548 61 G N -0.017 108.877 108.800 0.156 0.000 2.479 61 G HA2 -0.173 3.788 3.960 0.002 0.000 0.220 61 G HA3 -0.173 3.788 3.960 0.002 0.000 0.220 61 G C 0.784 175.691 174.900 0.011 0.000 1.115 61 G CA 0.080 45.212 45.100 0.052 0.000 0.757 61 G HN 0.628 nan 8.290 nan 0.000 0.560 62 H N 0.995 120.103 119.070 0.063 0.000 3.216 62 H HA 0.142 4.699 4.556 0.002 0.000 0.263 62 H C 1.175 176.575 175.328 0.120 0.000 1.601 62 H CA -0.004 56.110 56.048 0.111 0.000 1.509 62 H CB 0.281 30.138 29.762 0.159 0.000 1.759 62 H HN 0.480 nan 8.280 nan 0.000 0.533 63 Q N 1.630 121.516 119.800 0.144 0.000 2.119 63 Q HA -0.074 4.267 4.340 0.002 0.000 0.201 63 Q C 2.376 178.446 176.000 0.117 0.000 0.972 63 Q CA 1.091 56.961 55.803 0.112 0.000 0.847 63 Q CB 0.212 28.987 28.738 0.061 0.000 0.903 63 Q HN 0.656 nan 8.270 nan 0.000 0.433 64 A N 1.140 124.030 122.820 0.118 0.000 1.930 64 A HA -0.054 4.267 4.320 0.002 0.000 0.217 64 A C 2.274 179.975 177.584 0.195 0.000 1.175 64 A CA 1.446 53.551 52.037 0.114 0.000 0.627 64 A CB -0.580 18.439 19.000 0.032 0.000 0.815 64 A HN 0.372 nan 8.150 nan 0.000 0.443 65 A N -0.844 122.142 122.820 0.276 0.000 1.873 65 A HA -0.067 4.254 4.320 0.002 0.000 0.215 65 A C 2.132 179.812 177.584 0.161 0.000 1.186 65 A CA 1.844 54.041 52.037 0.267 0.000 0.616 65 A CB -0.469 18.782 19.000 0.419 0.000 0.823 65 A HN 0.388 nan 8.150 nan 0.000 0.442 66 M N -0.694 119.007 119.600 0.167 0.000 2.149 66 M HA -0.176 4.305 4.480 0.002 0.000 0.261 66 M C 2.227 178.582 176.300 0.092 0.000 1.064 66 M CA 1.965 57.339 55.300 0.123 0.000 1.102 66 M CB -1.252 31.425 32.600 0.129 0.000 1.369 66 M HN 0.633 nan 8.290 nan 0.000 0.408 67 Q N 0.227 120.080 119.800 0.089 0.000 2.084 67 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 67 Q C 2.070 178.100 176.000 0.049 0.000 0.978 67 Q CA 1.844 57.686 55.803 0.065 0.000 0.844 67 Q CB -0.368 28.406 28.738 0.060 0.000 0.898 67 Q HN 0.479 nan 8.270 nan 0.000 0.426 68 M N -0.976 118.654 119.600 0.049 0.000 2.108 68 M HA -0.166 4.315 4.480 0.002 0.000 0.261 68 M C 1.333 177.633 176.300 0.001 0.000 1.066 68 M CA 1.107 56.413 55.300 0.010 0.000 1.107 68 M CB -0.085 32.498 32.600 -0.027 0.000 1.356 68 M HN 0.339 nan 8.290 nan 0.000 0.406 69 L N 0.301 121.534 121.223 0.017 0.000 2.046 69 L HA -0.198 4.143 4.340 0.002 0.000 0.208 69 L C 2.285 179.182 176.870 0.046 0.000 1.077 69 L CA 1.877 56.728 54.840 0.019 0.000 0.747 69 L CB -1.072 41.001 42.059 0.024 0.000 0.896 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 K N 0.075 120.508 120.400 0.056 0.000 2.044 70 K HA -0.213 4.108 4.320 0.002 0.000 0.210 70 K C 1.880 178.501 176.600 0.035 0.000 1.049 70 K CA 1.883 58.206 56.287 0.060 0.000 0.927 70 K CB -0.084 32.449 32.500 0.056 0.000 0.713 70 K HN 0.500 nan 8.250 nan 0.000 0.443 71 E N -0.553 119.656 120.200 0.016 0.000 2.077 71 E HA -0.154 4.198 4.350 0.002 0.000 0.193 71 E C 2.009 178.592 176.600 -0.028 0.000 0.989 71 E CA 1.625 58.022 56.400 -0.006 0.000 0.800 71 E CB -0.396 29.299 29.700 -0.008 0.000 0.746 71 E HN 0.336 nan 8.360 nan 0.000 0.452 72 T N 2.077 116.616 114.554 -0.025 0.000 2.708 72 T HA -0.107 4.244 4.350 0.002 0.000 0.266 72 T C 2.092 176.745 174.700 -0.077 0.000 1.037 72 T CA 1.007 63.077 62.100 -0.049 0.000 1.146 72 T CB -0.227 68.624 68.868 -0.027 0.000 0.865 72 T HN 0.101 nan 8.240 nan 0.000 0.435 73 I N 1.457 122.029 120.570 0.005 0.000 2.226 73 I HA -0.194 3.977 4.170 0.002 0.000 0.245 73 I C 2.288 178.352 176.117 -0.088 0.000 1.100 73 I CA 1.333 62.667 61.300 0.057 0.000 1.374 73 I CB -0.457 37.692 38.000 0.249 0.000 1.057 73 I HN 0.331 nan 8.210 nan 0.000 0.413 74 N N 0.230 118.901 118.700 -0.048 0.000 2.166 74 N HA -0.198 4.544 4.740 0.002 0.000 0.186 74 N C 1.688 177.118 175.510 -0.132 0.000 1.019 74 N CA 1.070 54.080 53.050 -0.067 0.000 0.856 74 N CB -0.035 38.437 38.487 -0.026 0.000 0.993 74 N HN 0.406 nan 8.380 nan 0.000 0.426 75 E N 0.741 120.852 120.200 -0.148 0.000 2.047 75 E HA -0.147 4.204 4.350 0.002 0.000 0.191 75 E C 1.654 178.093 176.600 -0.269 0.000 0.987 75 E CA 0.789 57.092 56.400 -0.162 0.000 0.799 75 E CB 0.092 29.716 29.700 -0.127 0.000 0.752 75 E HN 0.304 nan 8.360 nan 0.000 0.449 76 E N 0.606 120.519 120.200 -0.477 0.000 2.072 76 E HA -0.137 4.215 4.350 0.002 0.000 0.191 76 E C 2.047 178.092 176.600 -0.925 0.000 0.985 76 E CA 0.982 56.886 56.400 -0.826 0.000 0.801 76 E CB -0.325 28.437 29.700 -1.564 0.000 0.750 76 E HN 0.239 nan 8.360 nan 0.000 0.452 77 A N 1.525 123.787 122.820 -0.931 0.000 1.940 77 A HA -0.117 4.204 4.320 0.002 0.000 0.219 77 A C 2.414 179.954 177.584 -0.075 0.000 1.176 77 A CA 2.148 53.925 52.037 -0.433 0.000 0.631 77 A CB -0.568 18.335 19.000 -0.162 0.000 0.814 77 A HN 0.267 nan 8.150 nan 0.000 0.446 78 A N -0.437 122.318 122.820 -0.108 0.000 1.930 78 A HA -0.110 4.211 4.320 0.002 0.000 0.217 78 A C 1.978 179.566 177.584 0.008 0.000 1.175 78 A CA 2.054 54.077 52.037 -0.024 0.000 0.627 78 A CB -0.411 18.562 19.000 -0.044 0.000 0.815 78 A HN 0.558 nan 8.150 nan 0.000 0.443 79 E N -0.702 119.484 120.200 -0.024 0.000 2.072 79 E HA -0.175 4.176 4.350 0.002 0.000 0.190 79 E C 1.805 178.474 176.600 0.115 0.000 0.982 79 E CA 1.125 57.535 56.400 0.015 0.000 0.803 79 E CB -0.425 29.265 29.700 -0.016 0.000 0.755 79 E HN 0.682 nan 8.360 nan 0.000 0.453 80 W N 1.589 122.902 121.300 0.020 0.000 2.317 80 W HA -0.250 4.411 4.660 0.002 0.000 0.318 80 W C 0.953 177.592 176.519 0.199 0.000 1.227 80 W CA 2.196 59.659 57.345 0.197 0.000 1.269 80 W CB -0.407 29.220 29.460 0.278 0.000 1.155 80 W HN 0.143 nan 8.180 nan 0.000 0.484 81 D N -0.396 120.189 120.400 0.309 0.000 2.178 81 D HA -0.191 4.450 4.640 0.002 0.000 0.201 81 D C 2.201 178.535 176.300 0.057 0.000 0.980 81 D CA 1.368 55.481 54.000 0.188 0.000 0.842 81 D CB -0.525 40.376 40.800 0.168 0.000 0.948 81 D HN 0.261 nan 8.370 nan 0.000 0.472 82 R N 0.486 120.999 120.500 0.021 0.000 2.075 82 R HA -0.064 4.277 4.340 0.002 0.000 0.232 82 R C 1.938 178.175 176.300 -0.105 0.000 1.126 82 R CA 0.771 56.852 56.100 -0.031 0.000 0.963 82 R CB -0.031 30.252 30.300 -0.029 0.000 0.858 82 R HN 0.019 nan 8.270 nan 0.000 0.435 83 V N -0.110 119.700 119.914 -0.175 0.000 2.719 83 V HA -0.112 4.009 4.120 0.002 0.000 0.252 83 V C 0.095 175.817 176.094 -0.619 0.000 1.065 83 V CA 1.320 63.391 62.300 -0.382 0.000 1.086 83 V CB -0.405 31.145 31.823 -0.455 0.000 0.700 83 V HN 0.340 nan 8.190 nan 0.000 0.467 84 H N -0.606 118.257 119.070 -0.345 0.000 2.340 84 H HA 0.357 4.914 4.556 0.002 0.000 0.233 84 H C -2.656 172.605 175.328 -0.111 0.000 1.435 84 H CA -2.041 53.822 56.048 -0.307 0.000 1.389 84 H CB 0.345 29.800 29.762 -0.513 0.000 1.491 84 H HN 0.292 nan 8.280 nan 0.000 0.518 85 P HA -0.057 nan 4.420 nan 0.000 0.269 85 P C 0.030 177.401 177.300 0.119 0.000 1.209 85 P CA -0.396 62.728 63.100 0.040 0.000 0.776 85 P CB 0.783 32.484 31.700 0.001 0.000 0.876 86 V N 1.182 121.180 119.914 0.140 0.000 2.673 86 V HA 0.194 4.316 4.120 0.002 0.000 0.303 86 V C 0.199 176.430 176.094 0.227 0.000 1.046 86 V CA 0.037 62.454 62.300 0.196 0.000 1.126 86 V CB -0.342 31.547 31.823 0.110 0.000 0.934 86 V HN 0.675 nan 8.190 nan 0.000 0.487 87 H N 3.688 122.785 119.070 0.045 0.000 2.708 87 H HA 0.733 5.290 4.556 0.002 0.000 0.320 87 H C 0.359 175.710 175.328 0.038 0.000 0.991 87 H CA -0.670 55.399 56.048 0.036 0.000 1.243 87 H CB 1.290 31.073 29.762 0.035 0.000 1.446 87 H HN 0.756 nan 8.280 nan 0.000 0.502 88 A N 3.669 126.483 122.820 -0.010 0.000 2.067 88 A HA 0.171 4.492 4.320 0.002 0.000 0.217 88 A C 1.587 179.138 177.584 -0.056 0.000 1.156 88 A CA 0.493 52.498 52.037 -0.053 0.000 0.683 88 A CB -0.643 18.352 19.000 -0.009 0.000 0.808 88 A HN 0.880 nan 8.150 nan 0.000 0.455 89 G N 0.408 109.198 108.800 -0.016 0.000 2.771 89 G HA2 0.363 4.324 3.960 0.002 0.000 0.242 89 G HA3 0.363 4.324 3.960 0.002 0.000 0.242 89 G C -2.214 172.677 174.900 -0.015 0.000 1.233 89 G CA -0.504 44.600 45.100 0.006 0.000 0.858 89 G HN 0.287 nan 8.290 nan 0.000 0.591 90 P HA 0.239 nan 4.420 nan 0.000 0.272 90 P C -0.249 177.065 177.300 0.022 0.000 1.230 90 P CA -0.382 62.721 63.100 0.005 0.000 0.788 90 P CB 0.707 32.414 31.700 0.012 0.000 0.949 91 I N 0.935 121.518 120.570 0.022 0.000 2.331 91 I HA 0.329 4.500 4.170 0.002 0.000 0.292 91 I C 0.819 176.963 176.117 0.044 0.000 0.998 91 I CA -1.104 60.225 61.300 0.049 0.000 1.267 91 I CB 0.504 38.534 38.000 0.050 0.000 1.386 91 I HN 0.392 nan 8.210 nan 0.000 0.476 92 A N 8.766 131.618 122.820 0.054 0.000 2.466 92 A HA 0.312 4.633 4.320 0.002 0.000 0.238 92 A C -1.388 176.217 177.584 0.035 0.000 1.074 92 A CA -0.720 51.341 52.037 0.040 0.000 0.774 92 A CB -0.392 18.633 19.000 0.042 0.000 1.015 92 A HN 0.594 nan 8.150 nan 0.000 0.498 93 P HA -0.042 nan 4.420 nan 0.000 0.223 93 P C 0.997 178.310 177.300 0.021 0.000 1.144 93 P CA 1.730 64.841 63.100 0.019 0.000 0.783 93 P CB 0.233 31.941 31.700 0.013 0.000 0.771 94 G N -2.235 106.581 108.800 0.028 0.000 3.453 94 G HA2 0.064 4.025 3.960 0.002 0.000 0.263 94 G HA3 0.064 4.025 3.960 0.002 0.000 0.263 94 G C 0.329 175.255 174.900 0.043 0.000 1.060 94 G CA -0.097 45.021 45.100 0.030 0.000 0.793 94 G HN 0.106 nan 8.290 nan 0.000 0.532 95 Q N -0.177 119.655 119.800 0.054 0.000 2.252 95 Q HA 0.682 5.023 4.340 0.002 0.000 0.256 95 Q C -0.773 175.281 176.000 0.091 0.000 1.020 95 Q CA -0.732 55.117 55.803 0.078 0.000 0.913 95 Q CB 2.113 30.906 28.738 0.092 0.000 1.286 95 Q HN 0.258 nan 8.270 nan 0.000 0.480 96 M N 0.601 120.281 119.600 0.134 0.000 2.326 96 M HA 0.355 4.836 4.480 0.002 0.000 0.292 96 M C -0.703 175.754 176.300 0.263 0.000 1.081 96 M CA -0.574 54.827 55.300 0.167 0.000 0.919 96 M CB 1.982 34.689 32.600 0.178 0.000 1.634 96 M HN 0.406 nan 8.290 nan 0.000 0.451 97 R N 3.405 124.065 120.500 0.266 0.000 2.585 97 R HA 0.067 4.408 4.340 0.002 0.000 0.275 97 R C -0.863 175.723 176.300 0.478 0.000 1.018 97 R CA 0.629 56.926 56.100 0.330 0.000 1.072 97 R CB 0.325 30.762 30.300 0.229 0.000 0.953 97 R HN 0.785 nan 8.270 nan 0.000 0.419 98 E N 5.380 125.808 120.200 0.381 0.000 2.383 98 E HA 0.168 4.519 4.350 0.002 0.000 0.264 98 E C -2.011 174.624 176.600 0.058 0.000 1.050 98 E CA -1.531 54.981 56.400 0.186 0.000 0.896 98 E CB 0.346 30.131 29.700 0.141 0.000 0.982 98 E HN 0.462 nan 8.360 nan 0.000 0.424 99 P HA 0.109 nan 4.420 nan 0.000 0.277 99 P C -0.656 176.583 177.300 -0.102 0.000 1.240 99 P CA -0.341 62.375 63.100 -0.640 0.000 0.798 99 P CB 0.811 31.626 31.700 -1.475 0.000 0.979 100 R N 0.982 121.464 120.500 -0.030 0.000 2.541 100 R HA 0.361 4.702 4.340 0.002 0.000 0.254 100 R C 1.967 178.270 176.300 0.006 0.000 1.130 100 R CA -0.414 55.761 56.100 0.125 0.000 1.152 100 R CB -0.863 29.509 30.300 0.121 0.000 1.222 100 R HN 0.607 nan 8.270 nan 0.000 0.579 101 G N 0.144 109.039 108.800 0.158 0.000 2.440 101 G HA2 -0.289 3.672 3.960 0.002 0.000 0.218 101 G HA3 -0.289 3.672 3.960 0.002 0.000 0.218 101 G C 1.295 176.223 174.900 0.048 0.000 1.154 101 G CA 1.238 46.418 45.100 0.133 0.000 0.767 101 G HN 0.602 nan 8.290 nan 0.000 0.552 102 S N 0.581 116.298 115.700 0.029 0.000 2.423 102 S HA -0.069 4.402 4.470 0.002 0.000 0.231 102 S C 1.704 176.264 174.600 -0.066 0.000 1.014 102 S CA 1.469 59.664 58.200 -0.009 0.000 0.965 102 S CB -0.131 63.079 63.200 0.017 0.000 0.785 102 S HN 0.297 nan 8.310 nan 0.000 0.495 103 D N 1.835 122.190 120.400 -0.075 0.000 2.144 103 D HA 0.075 4.716 4.640 0.002 0.000 0.200 103 D C 1.864 178.034 176.300 -0.215 0.000 0.978 103 D CA 0.911 54.873 54.000 -0.063 0.000 0.833 103 D CB -0.280 40.496 40.800 -0.040 0.000 0.961 103 D HN 0.439 nan 8.370 nan 0.000 0.470 104 I N 1.147 121.469 120.570 -0.412 0.000 2.315 104 I HA -0.196 3.976 4.170 0.002 0.000 0.248 104 I C 2.234 177.893 176.117 -0.764 0.000 1.117 104 I CA 0.843 61.769 61.300 -0.625 0.000 1.404 104 I CB -0.078 37.351 38.000 -0.951 0.000 1.071 104 I HN -0.102 nan 8.210 nan 0.000 0.419 105 A N 0.122 122.550 122.820 -0.654 0.000 2.235 105 A HA 0.221 4.542 4.320 0.002 0.000 0.208 105 A C 1.921 179.101 177.584 -0.673 0.000 1.172 105 A CA 0.888 52.314 52.037 -1.018 0.000 0.786 105 A CB -0.716 18.082 19.000 -0.337 0.000 0.804 105 A HN 0.591 nan 8.150 nan 0.000 0.479 106 G N -2.162 106.406 108.800 -0.386 0.000 2.179 106 G HA2 -0.310 3.651 3.960 0.002 0.000 0.260 106 G HA3 -0.310 3.651 3.960 0.002 0.000 0.260 106 G C 1.009 175.854 174.900 -0.092 0.000 0.977 106 G CA 1.093 46.083 45.100 -0.184 0.000 0.641 106 G HN 0.420 nan 8.290 nan 0.000 0.533 107 T N 0.567 115.068 114.554 -0.088 0.000 2.770 107 T HA 0.047 4.398 4.350 0.002 0.000 0.263 107 T C 2.421 177.115 174.700 -0.010 0.000 1.039 107 T CA 2.540 64.620 62.100 -0.033 0.000 1.142 107 T CB -0.228 68.628 68.868 -0.020 0.000 0.868 107 T HN 0.974 nan 8.240 nan 0.000 0.435 108 T N -0.026 114.528 114.554 -0.000 0.000 3.134 108 T HA 0.352 4.703 4.350 0.002 0.000 0.260 108 T C 0.511 175.240 174.700 0.048 0.000 1.027 108 T CA -0.404 61.711 62.100 0.025 0.000 0.913 108 T CB -0.026 68.866 68.868 0.039 0.000 1.046 108 T HN 0.309 nan 8.240 nan 0.000 0.553 109 S N 1.117 116.844 115.700 0.045 0.000 2.600 109 S HA 0.720 5.191 4.470 0.002 0.000 0.300 109 S C -0.080 174.522 174.600 0.003 0.000 1.087 109 S CA -0.620 57.625 58.200 0.075 0.000 0.965 109 S CB 1.776 65.121 63.200 0.242 0.000 1.089 109 S HN 0.464 nan 8.310 nan 0.000 0.496 110 T N -0.201 114.327 114.554 -0.044 0.000 2.927 110 T HA 0.481 4.832 4.350 0.002 0.000 0.281 110 T C 1.014 175.653 174.700 -0.101 0.000 0.998 110 T CA -0.802 61.252 62.100 -0.077 0.000 1.019 110 T CB 0.882 69.695 68.868 -0.091 0.000 1.061 110 T HN 0.511 nan 8.240 nan 0.000 0.518 111 L N 1.018 122.171 121.223 -0.118 0.000 2.042 111 L HA -0.046 4.295 4.340 0.002 0.000 0.210 111 L C 2.648 179.439 176.870 -0.130 0.000 1.076 111 L CA 1.916 56.665 54.840 -0.151 0.000 0.749 111 L CB -1.156 40.770 42.059 -0.221 0.000 0.893 111 L HN 0.748 nan 8.230 nan 0.000 0.432 112 Q N -0.161 119.562 119.800 -0.130 0.000 2.096 112 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 112 Q C 2.181 178.047 176.000 -0.224 0.000 0.982 112 Q CA 2.089 57.809 55.803 -0.138 0.000 0.850 112 Q CB -0.313 28.352 28.738 -0.122 0.000 0.901 112 Q HN 0.598 nan 8.270 nan 0.000 0.422 113 E N 0.056 120.071 120.200 -0.309 0.000 2.106 113 E HA -0.204 4.147 4.350 0.002 0.000 0.192 113 E C 2.097 178.335 176.600 -0.602 0.000 0.984 113 E CA 0.973 56.994 56.400 -0.632 0.000 0.806 113 E CB -0.031 29.234 29.700 -0.725 0.000 0.750 113 E HN 0.424 nan 8.360 nan 0.000 0.458 114 Q N 0.331 120.027 119.800 -0.174 0.000 2.050 114 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 114 Q C 2.215 178.248 176.000 0.055 0.000 0.980 114 Q CA 1.168 57.034 55.803 0.104 0.000 0.840 114 Q CB -0.069 28.706 28.738 0.061 0.000 0.898 114 Q HN 0.321 nan 8.270 nan 0.000 0.424 115 I N 0.151 120.700 120.570 -0.034 0.000 2.315 115 I HA -0.185 3.986 4.170 0.002 0.000 0.248 115 I C 2.287 178.382 176.117 -0.037 0.000 1.117 115 I CA 1.054 62.345 61.300 -0.014 0.000 1.404 115 I CB -0.517 37.474 38.000 -0.016 0.000 1.071 115 I HN 0.293 nan 8.210 nan 0.000 0.419 116 G N 0.271 108.987 108.800 -0.140 0.000 2.442 116 G HA2 -0.226 3.736 3.960 0.002 0.000 0.219 116 G HA3 -0.226 3.736 3.960 0.002 0.000 0.219 116 G C 1.357 176.211 174.900 -0.076 0.000 1.141 116 G CA 0.308 45.305 45.100 -0.172 0.000 0.763 116 G HN 0.299 nan 8.290 nan 0.000 0.554 117 W N 0.538 121.826 121.300 -0.020 0.000 2.408 117 W HA 0.155 4.816 4.660 0.002 0.000 0.311 117 W C 2.796 179.303 176.519 -0.021 0.000 1.190 117 W CA 0.543 57.876 57.345 -0.020 0.000 1.321 117 W CB -0.963 28.474 29.460 -0.038 0.000 1.143 117 W HN 0.203 nan 8.180 nan 0.000 0.501 118 M N 0.015 119.743 119.600 0.215 0.000 2.144 118 M HA -0.164 4.317 4.480 0.002 0.000 0.260 118 M C 1.585 177.928 176.300 0.071 0.000 1.067 118 M CA 2.447 57.811 55.300 0.106 0.000 1.095 118 M CB -0.869 31.773 32.600 0.070 0.000 1.365 118 M HN -0.071 nan 8.290 nan 0.000 0.406 119 T N -3.098 111.492 114.554 0.060 0.000 3.186 119 T HA 0.169 4.520 4.350 0.002 0.000 0.257 119 T C 0.347 175.071 174.700 0.040 0.000 1.029 119 T CA -0.536 61.586 62.100 0.037 0.000 0.916 119 T CB -0.380 68.499 68.868 0.018 0.000 1.041 119 T HN 0.086 nan 8.240 nan 0.000 0.562 120 N N 2.718 121.458 118.700 0.066 0.000 2.354 120 N HA 0.175 4.916 4.740 0.002 0.000 0.246 120 N C -0.570 174.972 175.510 0.054 0.000 1.285 120 N CA -0.206 52.884 53.050 0.067 0.000 0.925 120 N CB 0.527 39.080 38.487 0.111 0.000 1.174 120 N HN 0.322 nan 8.380 nan 0.000 0.478 121 N N 1.041 119.770 118.700 0.047 0.000 2.626 121 N HA 0.404 5.145 4.740 0.002 0.000 0.242 121 N C -2.524 173.011 175.510 0.042 0.000 1.005 121 N CA -1.285 51.788 53.050 0.038 0.000 0.905 121 N CB 0.475 38.979 38.487 0.028 0.000 1.128 121 N HN 0.410 nan 8.380 nan 0.000 0.512 122 P HA 0.516 nan 4.420 nan 0.000 0.278 122 P C -2.838 174.497 177.300 0.057 0.000 1.266 122 P CA -1.318 61.808 63.100 0.043 0.000 0.807 122 P CB 0.117 31.840 31.700 0.039 0.000 1.094 123 P HA 0.248 nan 4.420 nan 0.000 0.272 123 P C -0.352 176.994 177.300 0.076 0.000 1.230 123 P CA 0.108 63.248 63.100 0.067 0.000 0.788 123 P CB 0.351 32.079 31.700 0.047 0.000 0.949 124 I N 3.139 123.771 120.570 0.102 0.000 2.361 124 I HA 0.197 4.368 4.170 0.002 0.000 0.282 124 I C -1.969 174.156 176.117 0.012 0.000 1.075 124 I CA -2.154 59.177 61.300 0.052 0.000 1.205 124 I CB 1.378 39.400 38.000 0.038 0.000 1.406 124 I HN 0.099 nan 8.210 nan 0.000 0.481 125 P HA 0.013 nan 4.420 nan 0.000 0.230 125 P C 1.246 178.467 177.300 -0.132 0.000 1.791 125 P CA -0.066 63.008 63.100 -0.043 0.000 1.020 125 P CB -0.003 31.679 31.700 -0.029 0.000 1.977 126 V N -0.146 119.675 119.914 -0.154 0.000 2.594 126 V HA -0.075 4.046 4.120 0.002 0.000 0.253 126 V C 2.156 178.116 176.094 -0.224 0.000 1.069 126 V CA 2.078 64.204 62.300 -0.290 0.000 1.082 126 V CB -1.841 29.819 31.823 -0.272 0.000 0.680 126 V HN 0.279 nan 8.190 nan 0.000 0.469 127 G N 0.076 108.811 108.800 -0.110 0.000 2.404 127 G HA2 -0.158 3.803 3.960 0.002 0.000 0.215 127 G HA3 -0.158 3.803 3.960 0.002 0.000 0.215 127 G C 1.500 176.330 174.900 -0.115 0.000 1.174 127 G CA 0.796 45.851 45.100 -0.074 0.000 0.780 127 G HN 0.530 nan 8.290 nan 0.000 0.537 128 E N 0.453 120.579 120.200 -0.124 0.000 2.106 128 E HA -0.047 4.304 4.350 0.002 0.000 0.192 128 E C 2.581 179.070 176.600 -0.185 0.000 0.984 128 E CA 0.481 56.807 56.400 -0.123 0.000 0.806 128 E CB -0.141 29.510 29.700 -0.082 0.000 0.750 128 E HN 0.520 nan 8.360 nan 0.000 0.458 129 I N 0.311 120.705 120.570 -0.293 0.000 2.202 129 I HA -0.277 3.894 4.170 0.002 0.000 0.242 129 I C 2.481 178.120 176.117 -0.798 0.000 1.091 129 I CA 0.951 61.952 61.300 -0.498 0.000 1.368 129 I CB -0.331 37.261 38.000 -0.680 0.000 1.058 129 I HN 0.027 nan 8.210 nan 0.000 0.410 130 Y N 1.995 121.771 120.300 -0.874 0.000 2.224 130 Y HA -0.266 4.285 4.550 0.002 0.000 0.289 130 Y C 2.511 178.215 175.900 -0.326 0.000 1.146 130 Y CA 1.454 59.100 58.100 -0.757 0.000 1.182 130 Y CB -0.422 37.761 38.460 -0.462 0.000 0.983 130 Y HN 0.045 nan 8.280 nan 0.000 0.524 131 K N -0.205 120.053 120.400 -0.237 0.000 2.026 131 K HA -0.200 4.121 4.320 0.002 0.000 0.208 131 K C 2.132 178.707 176.600 -0.042 0.000 1.048 131 K CA 1.246 57.457 56.287 -0.128 0.000 0.929 131 K CB 0.015 32.459 32.500 -0.093 0.000 0.713 131 K HN 0.148 nan 8.250 nan 0.000 0.439 132 R N 0.249 120.714 120.500 -0.057 0.000 2.091 132 R HA -0.174 4.167 4.340 0.002 0.000 0.238 132 R C 2.066 178.485 176.300 0.198 0.000 1.136 132 R CA 1.340 57.476 56.100 0.059 0.000 0.959 132 R CB -0.939 29.409 30.300 0.081 0.000 0.856 132 R HN 0.425 nan 8.270 nan 0.000 0.437 133 W N 1.015 122.307 121.300 -0.012 0.000 2.358 133 W HA -0.005 4.656 4.660 0.001 0.000 0.303 133 W C 2.274 178.743 176.519 -0.083 0.000 1.208 133 W CA -0.027 57.312 57.345 -0.010 0.000 1.274 133 W CB -1.119 28.381 29.460 0.067 0.000 1.138 133 W HN 0.026 nan 8.180 nan 0.000 0.515 134 I N -0.151 120.437 120.570 0.029 0.000 2.179 134 I HA -0.321 3.850 4.170 0.002 0.000 0.242 134 I C 2.283 178.304 176.117 -0.161 0.000 1.088 134 I CA 1.425 62.628 61.300 -0.161 0.000 1.357 134 I CB -0.729 37.054 38.000 -0.362 0.000 1.051 134 I HN -0.165 nan 8.210 nan 0.000 0.409 135 I N 0.494 121.019 120.570 -0.073 0.000 2.208 135 I HA -0.312 3.860 4.170 0.002 0.000 0.245 135 I C 2.502 178.611 176.117 -0.013 0.000 1.097 135 I CA 1.422 62.701 61.300 -0.036 0.000 1.363 135 I CB -0.284 37.748 38.000 0.052 0.000 1.051 135 I HN 0.222 nan 8.210 nan 0.000 0.413 136 L N 0.341 121.582 121.223 0.030 0.000 2.042 136 L HA -0.199 4.142 4.340 0.002 0.000 0.210 136 L C 2.670 179.528 176.870 -0.021 0.000 1.076 136 L CA 1.752 56.605 54.840 0.022 0.000 0.749 136 L CB -1.162 40.930 42.059 0.055 0.000 0.893 136 L HN 0.348 nan 8.230 nan 0.000 0.432 137 G N -0.122 108.660 108.800 -0.031 0.000 2.421 137 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 137 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 137 G C 1.609 176.454 174.900 -0.092 0.000 1.171 137 G CA 0.566 45.630 45.100 -0.060 0.000 0.775 137 G HN 0.235 nan 8.290 nan 0.000 0.543 138 L N 0.411 121.570 121.223 -0.106 0.000 2.046 138 L HA -0.081 4.260 4.340 0.002 0.000 0.208 138 L C 2.761 179.585 176.870 -0.078 0.000 1.077 138 L CA 0.805 55.587 54.840 -0.097 0.000 0.747 138 L CB -0.422 41.565 42.059 -0.120 0.000 0.896 138 L HN 0.166 nan 8.230 nan 0.000 0.432 139 N N 0.330 118.994 118.700 -0.061 0.000 2.120 139 N HA -0.178 4.563 4.740 0.002 0.000 0.188 139 N C 1.777 177.232 175.510 -0.092 0.000 1.024 139 N CA 1.254 54.273 53.050 -0.052 0.000 0.852 139 N CB -0.062 38.409 38.487 -0.026 0.000 1.003 139 N HN 0.378 nan 8.380 nan 0.000 0.424 140 K N 0.644 120.979 120.400 -0.109 0.000 2.097 140 K HA -0.010 4.311 4.320 0.002 0.000 0.206 140 K C 2.123 178.563 176.600 -0.267 0.000 1.049 140 K CA 0.667 56.866 56.287 -0.147 0.000 0.933 140 K CB -0.034 32.394 32.500 -0.120 0.000 0.717 140 K HN 0.162 nan 8.250 nan 0.000 0.442 141 I N 0.813 121.191 120.570 -0.320 0.000 2.163 141 I HA -0.270 3.901 4.170 0.002 0.000 0.240 141 I C 2.444 178.162 176.117 -0.665 0.000 1.081 141 I CA 1.099 62.018 61.300 -0.636 0.000 1.353 141 I CB -0.504 37.239 38.000 -0.427 0.000 1.054 141 I HN 0.010 nan 8.210 nan 0.000 0.407 142 V N -0.411 119.337 119.914 -0.278 0.000 2.287 142 V HA -0.266 3.855 4.120 0.002 0.000 0.248 142 V C 2.476 178.487 176.094 -0.139 0.000 1.053 142 V CA 1.594 63.818 62.300 -0.126 0.000 1.027 142 V CB -0.961 30.860 31.823 -0.004 0.000 0.646 142 V HN 0.325 nan 8.190 nan 0.000 0.447 143 R N -0.626 119.789 120.500 -0.141 0.000 2.120 143 R HA -0.065 4.276 4.340 0.002 0.000 0.234 143 R C 2.385 178.612 176.300 -0.121 0.000 1.123 143 R CA 2.161 58.200 56.100 -0.101 0.000 0.975 143 R CB -0.422 29.829 30.300 -0.082 0.000 0.866 143 R HN 0.624 nan 8.270 nan 0.000 0.446 144 M N -0.490 118.978 119.600 -0.220 0.000 2.156 144 M HA -0.139 4.342 4.480 0.002 0.000 0.264 144 M C 1.260 177.567 176.300 0.011 0.000 1.067 144 M CA 1.708 56.915 55.300 -0.155 0.000 1.131 144 M CB 0.131 32.593 32.600 -0.230 0.000 1.368 144 M HN 0.164 nan 8.290 nan 0.000 0.416 145 Y N -1.251 118.944 120.300 -0.174 0.000 2.490 145 Y HA 0.105 4.656 4.550 0.002 0.000 0.285 145 Y C 1.486 177.337 175.900 -0.082 0.000 1.117 145 Y CA -0.547 57.439 58.100 -0.190 0.000 1.262 145 Y CB 0.052 38.258 38.460 -0.422 0.000 1.043 145 Y HN 0.151 nan 8.280 nan 0.000 0.553 146 S N 1.616 117.367 115.700 0.086 0.000 2.533 146 S HA 0.047 4.518 4.470 0.002 0.000 0.282 146 S C -1.649 172.980 174.600 0.047 0.000 1.304 146 S CA -1.456 56.789 58.200 0.075 0.000 1.063 146 S CB 0.864 64.094 63.200 0.050 0.000 0.881 146 S HN -0.009 nan 8.310 nan 0.000 0.493 147 P HA -0.039 nan 4.420 nan 0.000 0.221 147 P C 1.336 178.663 177.300 0.044 0.000 1.145 147 P CA 0.952 64.080 63.100 0.046 0.000 0.795 147 P CB -0.134 31.602 31.700 0.061 0.000 0.775 148 T N -0.391 114.187 114.554 0.040 0.000 2.849 148 T HA -0.153 4.198 4.350 0.002 0.000 0.270 148 T C 1.925 176.635 174.700 0.016 0.000 1.066 148 T CA 1.889 64.011 62.100 0.037 0.000 1.130 148 T CB -0.697 68.190 68.868 0.032 0.000 0.864 148 T HN 0.331 nan 8.240 nan 0.000 0.481 149 S N 0.967 116.662 115.700 -0.009 0.000 2.399 149 S HA -0.070 4.401 4.470 0.002 0.000 0.231 149 S C 1.976 176.534 174.600 -0.069 0.000 1.022 149 S CA 0.725 58.903 58.200 -0.037 0.000 0.983 149 S CB -0.554 62.615 63.200 -0.051 0.000 0.803 149 S HN 0.406 nan 8.310 nan 0.000 0.480 150 I N 1.626 122.129 120.570 -0.112 0.000 2.676 150 I HA 0.086 4.258 4.170 0.002 0.000 0.259 150 I C 1.971 178.029 176.117 -0.099 0.000 1.194 150 I CA 0.676 61.837 61.300 -0.231 0.000 1.473 150 I CB -0.328 37.437 38.000 -0.392 0.000 1.096 150 I HN 0.304 nan 8.210 nan 0.000 0.443 151 L N -0.081 121.148 121.223 0.009 0.000 2.131 151 L HA -0.176 4.166 4.340 0.002 0.000 0.210 151 L C 1.191 178.113 176.870 0.086 0.000 1.092 151 L CA 1.093 55.986 54.840 0.089 0.000 0.759 151 L CB -0.672 41.456 42.059 0.115 0.000 0.903 151 L HN 0.229 nan 8.230 nan 0.000 0.435 152 D N -0.181 120.252 120.400 0.054 0.000 2.340 152 D HA 0.128 4.770 4.640 0.002 0.000 0.217 152 D C 0.570 176.915 176.300 0.076 0.000 1.081 152 D CA 0.153 54.189 54.000 0.061 0.000 0.842 152 D CB 0.556 41.380 40.800 0.040 0.000 0.934 152 D HN 0.113 nan 8.370 nan 0.000 0.511 153 I N 1.916 122.537 120.570 0.086 0.000 2.389 153 I HA 0.121 4.292 4.170 0.002 0.000 0.295 153 I C 0.448 176.759 176.117 0.324 0.000 1.117 153 I CA 0.038 61.435 61.300 0.161 0.000 1.317 153 I CB -0.337 37.709 38.000 0.076 0.000 1.431 153 I HN -0.359 nan 8.210 nan 0.000 0.521 154 R N 4.087 124.731 120.500 0.241 0.000 2.534 154 R HA 0.283 4.624 4.340 0.002 0.000 0.301 154 R C -0.117 176.182 176.300 -0.002 0.000 0.961 154 R CA -0.661 55.521 56.100 0.138 0.000 0.871 154 R CB 1.728 32.062 30.300 0.057 0.000 1.170 154 R HN 0.521 nan 8.270 nan 0.000 0.446 155 Q N 1.596 121.114 119.800 -0.469 0.000 2.300 155 Q HA 0.132 4.473 4.340 0.002 0.000 0.280 155 Q C -0.053 175.831 176.000 -0.194 0.000 1.033 155 Q CA 0.131 55.599 55.803 -0.559 0.000 0.903 155 Q CB 0.734 28.871 28.738 -1.002 0.000 1.195 155 Q HN 0.849 nan 8.270 nan 0.000 0.386 156 G N 4.349 113.105 108.800 -0.074 0.000 2.544 156 G HA2 0.130 4.091 3.960 0.002 0.000 0.242 156 G HA3 0.130 4.091 3.960 0.002 0.000 0.242 156 G C -1.585 173.293 174.900 -0.037 0.000 1.247 156 G CA -1.018 44.063 45.100 -0.032 0.000 0.840 156 G HN 0.664 nan 8.290 nan 0.000 0.578 157 P HA -0.089 nan 4.420 nan 0.000 0.219 157 P C 0.873 178.167 177.300 -0.010 0.000 1.146 157 P CA 1.370 64.458 63.100 -0.021 0.000 0.808 157 P CB 0.345 32.037 31.700 -0.013 0.000 0.779 158 K N -0.615 119.785 120.400 -0.000 0.000 2.478 158 K HA 0.138 4.459 4.320 0.002 0.000 0.205 158 K C 0.438 177.051 176.600 0.022 0.000 1.033 158 K CA -0.200 56.092 56.287 0.009 0.000 1.091 158 K CB 0.577 33.082 32.500 0.009 0.000 0.844 158 K HN 0.153 nan 8.250 nan 0.000 0.507 159 E N 2.689 122.903 120.200 0.024 0.000 2.259 159 E HA 0.116 4.467 4.350 0.002 0.000 0.281 159 E C -2.500 174.146 176.600 0.078 0.000 1.037 159 E CA -2.360 54.068 56.400 0.046 0.000 0.854 159 E CB 0.740 30.468 29.700 0.048 0.000 1.051 159 E HN -0.121 nan 8.360 nan 0.000 0.409 160 P HA -0.087 nan 4.420 nan 0.000 0.264 160 P C -0.167 177.236 177.300 0.171 0.000 1.183 160 P CA 0.217 63.384 63.100 0.111 0.000 0.763 160 P CB 0.286 32.033 31.700 0.078 0.000 0.807 161 F N 4.180 124.171 119.950 0.068 0.000 2.216 161 F HA -0.155 4.373 4.527 0.001 0.000 0.300 161 F C 2.003 177.883 175.800 0.134 0.000 1.085 161 F CA 1.461 59.536 58.000 0.126 0.000 1.326 161 F CB -0.046 39.004 39.000 0.083 0.000 1.027 161 F HN 0.215 nan 8.300 nan 0.000 0.497 162 R N 0.088 120.632 120.500 0.074 0.000 2.120 162 R HA -0.146 4.195 4.340 0.002 0.000 0.234 162 R C 1.721 177.977 176.300 -0.073 0.000 1.123 162 R CA 1.518 57.594 56.100 -0.040 0.000 0.975 162 R CB -0.453 29.861 30.300 0.023 0.000 0.866 162 R HN 0.309 nan 8.270 nan 0.000 0.446 163 D N -0.388 120.009 120.400 -0.006 0.000 2.149 163 D HA -0.170 4.471 4.640 0.002 0.000 0.201 163 D C 1.578 177.892 176.300 0.023 0.000 0.972 163 D CA 0.970 54.977 54.000 0.012 0.000 0.835 163 D CB -0.321 40.506 40.800 0.045 0.000 0.966 163 D HN 0.209 nan 8.370 nan 0.000 0.476 164 Y N 1.981 122.212 120.300 -0.115 0.000 2.145 164 Y HA -0.212 4.340 4.550 0.003 0.000 0.286 164 Y C 2.142 177.963 175.900 -0.132 0.000 1.145 164 Y CA 1.042 59.073 58.100 -0.115 0.000 1.148 164 Y CB -0.597 37.779 38.460 -0.140 0.000 0.981 164 Y HN -0.218 nan 8.280 nan 0.000 0.507 165 V N 1.083 120.666 119.914 -0.551 0.000 2.282 165 V HA -0.370 3.751 4.120 0.002 0.000 0.249 165 V C 2.214 178.253 176.094 -0.091 0.000 1.057 165 V CA 2.428 64.452 62.300 -0.460 0.000 1.032 165 V CB -0.972 30.567 31.823 -0.473 0.000 0.645 165 V HN 0.514 nan 8.190 nan 0.000 0.447 166 D N -0.329 120.015 120.400 -0.093 0.000 2.106 166 D HA -0.211 4.430 4.640 0.002 0.000 0.191 166 D C 2.373 178.689 176.300 0.027 0.000 0.997 166 D CA 1.697 55.686 54.000 -0.019 0.000 0.834 166 D CB -0.151 40.631 40.800 -0.030 0.000 0.956 166 D HN 0.314 nan 8.370 nan 0.000 0.448 167 R N -0.937 119.565 120.500 0.004 0.000 2.083 167 R HA -0.154 4.187 4.340 0.002 0.000 0.237 167 R C 2.423 178.719 176.300 -0.007 0.000 1.137 167 R CA 1.306 57.413 56.100 0.011 0.000 0.951 167 R CB -0.729 29.597 30.300 0.043 0.000 0.851 167 R HN 0.299 nan 8.270 nan 0.000 0.434 168 F N 0.426 120.247 119.950 -0.215 0.000 2.069 168 F HA -0.279 4.249 4.527 0.001 0.000 0.298 168 F C 1.967 177.630 175.800 -0.229 0.000 1.113 168 F CA 1.644 59.468 58.000 -0.294 0.000 1.214 168 F CB -0.402 38.267 39.000 -0.552 0.000 0.978 168 F HN -0.039 nan 8.300 nan 0.000 0.474 169 Y N 0.383 120.709 120.300 0.043 0.000 2.293 169 Y HA -0.181 4.370 4.550 0.002 0.000 0.291 169 Y C 2.411 178.273 175.900 -0.063 0.000 1.137 169 Y CA 1.568 59.667 58.100 -0.002 0.000 1.202 169 Y CB -0.399 38.061 38.460 -0.000 0.000 0.990 169 Y HN -0.011 nan 8.280 nan 0.000 0.537 170 K N -0.649 119.794 120.400 0.071 0.000 2.026 170 K HA -0.145 4.176 4.320 0.002 0.000 0.208 170 K C 2.019 178.592 176.600 -0.045 0.000 1.048 170 K CA 1.881 58.176 56.287 0.013 0.000 0.929 170 K CB -0.422 32.081 32.500 0.005 0.000 0.713 170 K HN 0.224 nan 8.250 nan 0.000 0.439 171 T N 2.212 116.702 114.554 -0.106 0.000 2.708 171 T HA -0.153 4.198 4.350 0.002 0.000 0.266 171 T C 1.797 176.389 174.700 -0.181 0.000 1.037 171 T CA 1.087 63.096 62.100 -0.152 0.000 1.146 171 T CB -0.270 68.461 68.868 -0.229 0.000 0.865 171 T HN 0.090 nan 8.240 nan 0.000 0.435 172 L N 1.241 122.301 121.223 -0.272 0.000 1.990 172 L HA -0.114 4.227 4.340 0.002 0.000 0.213 172 L C 2.559 179.362 176.870 -0.112 0.000 1.072 172 L CA 1.834 56.525 54.840 -0.248 0.000 0.755 172 L CB -0.412 41.445 42.059 -0.338 0.000 0.889 172 L HN 0.076 nan 8.230 nan 0.000 0.432 173 R N -0.904 119.561 120.500 -0.058 0.000 2.105 173 R HA -0.142 4.199 4.340 0.002 0.000 0.239 173 R C 2.005 178.289 176.300 -0.027 0.000 1.135 173 R CA 1.312 57.402 56.100 -0.017 0.000 0.967 173 R CB -0.499 29.810 30.300 0.015 0.000 0.861 173 R HN 0.566 nan 8.270 nan 0.000 0.442 174 A N 0.695 123.498 122.820 -0.028 0.000 2.208 174 A HA -0.001 4.320 4.320 0.002 0.000 0.209 174 A C 0.251 177.842 177.584 0.013 0.000 1.161 174 A CA 0.206 52.241 52.037 -0.004 0.000 0.782 174 A CB 0.031 19.039 19.000 0.014 0.000 0.816 174 A HN 0.263 nan 8.150 nan 0.000 0.477 175 E N 0.230 120.421 120.200 -0.015 0.000 2.349 175 E HA 0.236 4.587 4.350 0.002 0.000 0.265 175 E C -0.597 175.981 176.600 -0.037 0.000 1.064 175 E CA -0.237 56.164 56.400 0.002 0.000 0.886 175 E CB 0.437 30.126 29.700 -0.018 0.000 1.036 175 E HN 0.382 nan 8.360 nan 0.000 0.413 176 Q N 1.068 120.850 119.800 -0.030 0.000 2.569 176 Q HA 0.450 4.791 4.340 0.002 0.000 0.226 176 Q C -1.042 174.971 176.000 0.022 0.000 1.136 176 Q CA -0.413 55.364 55.803 -0.043 0.000 0.947 176 Q CB 1.252 29.940 28.738 -0.084 0.000 1.218 176 Q HN 0.422 nan 8.270 nan 0.000 0.547 177 A N 1.303 124.130 122.820 0.013 0.000 2.515 177 A HA 0.694 5.016 4.320 0.002 0.000 0.296 177 A C -0.074 177.525 177.584 0.025 0.000 1.094 177 A CA -0.762 51.293 52.037 0.030 0.000 0.718 177 A CB 1.366 20.388 19.000 0.037 0.000 1.307 177 A HN 0.599 nan 8.150 nan 0.000 0.408 178 S N 0.591 116.309 115.700 0.030 0.000 2.580 178 S HA 0.097 4.568 4.470 0.002 0.000 0.266 178 S C 0.638 175.261 174.600 0.037 0.000 1.354 178 S CA -0.019 58.197 58.200 0.028 0.000 1.008 178 S CB 0.622 63.837 63.200 0.025 0.000 0.898 178 S HN 0.655 nan 8.310 nan 0.000 0.555 179 Q N 1.073 120.893 119.800 0.034 0.000 2.119 179 Q HA -0.116 4.225 4.340 0.002 0.000 0.201 179 Q C 2.256 178.292 176.000 0.062 0.000 0.972 179 Q CA 1.755 57.584 55.803 0.043 0.000 0.847 179 Q CB -0.405 28.354 28.738 0.035 0.000 0.903 179 Q HN 0.970 nan 8.270 nan 0.000 0.433 180 E N -0.174 120.061 120.200 0.058 0.000 2.150 180 E HA -0.093 4.258 4.350 0.002 0.000 0.193 180 E C 2.028 178.697 176.600 0.115 0.000 0.985 180 E CA 0.906 57.350 56.400 0.074 0.000 0.814 180 E CB -0.477 29.252 29.700 0.048 0.000 0.752 180 E HN 0.118 nan 8.360 nan 0.000 0.466 181 V N 1.710 121.687 119.914 0.105 0.000 2.453 181 V HA -0.177 3.945 4.120 0.002 0.000 0.247 181 V C 2.331 178.574 176.094 0.248 0.000 1.048 181 V CA 1.761 64.160 62.300 0.165 0.000 1.049 181 V CB -0.392 31.494 31.823 0.104 0.000 0.672 181 V HN 0.210 nan 8.190 nan 0.000 0.457 182 K N 0.173 120.659 120.400 0.143 0.000 2.155 182 K HA -0.105 4.216 4.320 0.002 0.000 0.203 182 K C 1.875 178.536 176.600 0.102 0.000 1.052 182 K CA 1.498 57.844 56.287 0.098 0.000 0.948 182 K CB -0.284 32.243 32.500 0.044 0.000 0.728 182 K HN 0.565 nan 8.250 nan 0.000 0.448 183 N N 0.238 119.013 118.700 0.124 0.000 2.120 183 N HA -0.204 4.538 4.740 0.002 0.000 0.188 183 N C 1.559 177.159 175.510 0.150 0.000 1.024 183 N CA 1.162 54.281 53.050 0.115 0.000 0.852 183 N CB -0.150 38.403 38.487 0.110 0.000 1.003 183 N HN 0.303 nan 8.380 nan 0.000 0.424 184 W N 1.814 123.133 121.300 0.032 0.000 2.363 184 W HA -0.063 4.597 4.660 0.001 0.000 0.296 184 W C 1.861 178.416 176.519 0.060 0.000 1.212 184 W CA 1.114 58.483 57.345 0.040 0.000 1.260 184 W CB -0.161 29.319 29.460 0.034 0.000 1.131 184 W HN -0.020 nan 8.180 nan 0.000 0.530 185 M N 0.259 119.801 119.600 -0.097 0.000 2.117 185 M HA -0.202 4.279 4.480 0.002 0.000 0.262 185 M C 2.241 178.435 176.300 -0.177 0.000 1.065 185 M CA 2.739 57.858 55.300 -0.302 0.000 1.114 185 M CB -1.031 31.537 32.600 -0.053 0.000 1.361 185 M HN 0.193 nan 8.290 nan 0.000 0.408 186 T N -1.855 112.637 114.554 -0.103 0.000 2.851 186 T HA -0.033 4.318 4.350 0.002 0.000 0.262 186 T C 1.501 176.131 174.700 -0.117 0.000 1.043 186 T CA 1.007 63.043 62.100 -0.107 0.000 1.140 186 T CB -0.371 68.493 68.868 -0.007 0.000 0.872 186 T HN 0.443 nan 8.240 nan 0.000 0.446 187 E N 1.013 121.157 120.200 -0.094 0.000 2.230 187 E HA -0.010 4.341 4.350 0.002 0.000 0.192 187 E C 2.307 178.835 176.600 -0.120 0.000 0.987 187 E CA 1.539 57.901 56.400 -0.063 0.000 0.841 187 E CB -0.079 29.624 29.700 0.005 0.000 0.783 187 E HN 0.762 nan 8.360 nan 0.000 0.481 188 T N -1.394 112.998 114.554 -0.269 0.000 3.075 188 T HA 0.120 4.471 4.350 0.002 0.000 0.251 188 T C 1.902 176.379 174.700 -0.371 0.000 0.979 188 T CA -0.379 61.558 62.100 -0.272 0.000 1.033 188 T CB -0.205 68.591 68.868 -0.121 0.000 1.104 188 T HN 0.016 nan 8.240 nan 0.000 0.473 189 L N 0.780 121.590 121.223 -0.688 0.000 2.083 189 L HA 0.092 4.433 4.340 0.002 0.000 0.209 189 L C 2.528 179.255 176.870 -0.239 0.000 1.083 189 L CA 1.558 56.110 54.840 -0.480 0.000 0.752 189 L CB -0.509 41.156 42.059 -0.657 0.000 0.899 189 L HN 0.365 nan 8.230 nan 0.000 0.433 190 L N -0.525 120.408 121.223 -0.482 0.000 2.013 190 L HA -0.232 4.109 4.340 0.002 0.000 0.212 190 L C 2.298 179.093 176.870 -0.126 0.000 1.073 190 L CA 1.860 56.255 54.840 -0.740 0.000 0.753 190 L CB -0.488 41.045 42.059 -0.878 0.000 0.890 190 L HN -0.009 nan 8.230 nan 0.000 0.432 191 V N -0.662 119.205 119.914 -0.079 0.000 2.323 191 V HA -0.298 3.823 4.120 0.002 0.000 0.244 191 V C 2.542 178.643 176.094 0.012 0.000 1.041 191 V CA 1.854 64.161 62.300 0.012 0.000 1.025 191 V CB -0.629 31.183 31.823 -0.018 0.000 0.656 191 V HN 0.640 nan 8.190 nan 0.000 0.451 192 Q N 0.434 120.225 119.800 -0.015 0.000 2.133 192 Q HA -0.272 4.069 4.340 0.002 0.000 0.208 192 Q C 1.551 177.579 176.000 0.045 0.000 0.991 192 Q CA 2.268 58.083 55.803 0.019 0.000 0.867 192 Q CB -0.089 28.662 28.738 0.023 0.000 0.911 192 Q HN 0.603 nan 8.270 nan 0.000 0.417 193 N N -0.436 118.313 118.700 0.082 0.000 2.270 193 N HA 0.203 4.944 4.740 0.002 0.000 0.198 193 N C -0.828 174.667 175.510 -0.026 0.000 1.117 193 N CA 0.536 53.654 53.050 0.113 0.000 0.845 193 N CB 0.449 39.100 38.487 0.273 0.000 0.980 193 N HN 0.285 nan 8.380 nan 0.000 0.486 194 A N 0.966 123.764 122.820 -0.036 0.000 2.366 194 A HA 0.278 4.600 4.320 0.002 0.000 0.249 194 A C 0.649 178.138 177.584 -0.159 0.000 1.084 194 A CA -0.570 51.359 52.037 -0.180 0.000 0.794 194 A CB 0.035 19.056 19.000 0.034 0.000 1.034 194 A HN 0.465 nan 8.150 nan 0.000 0.491 195 N N 0.869 119.463 118.700 -0.177 0.000 2.326 195 N HA 0.218 4.959 4.740 0.002 0.000 0.239 195 N C -2.371 173.098 175.510 -0.068 0.000 1.301 195 N CA -1.092 51.894 53.050 -0.107 0.000 0.909 195 N CB -0.338 38.093 38.487 -0.093 0.000 1.156 195 N HN 0.189 nan 8.380 nan 0.000 0.462 196 P HA -0.147 nan 4.420 nan 0.000 0.216 196 P C 0.239 177.514 177.300 -0.042 0.000 1.153 196 P CA 1.459 64.537 63.100 -0.037 0.000 0.858 196 P CB 0.111 31.795 31.700 -0.027 0.000 0.789 197 D N -1.687 118.686 120.400 -0.046 0.000 2.194 197 D HA -0.083 4.559 4.640 0.002 0.000 0.204 197 D C 2.021 178.279 176.300 -0.071 0.000 0.964 197 D CA 0.741 54.712 54.000 -0.049 0.000 0.846 197 D CB -0.957 39.819 40.800 -0.040 0.000 0.962 197 D HN 0.176 nan 8.370 nan 0.000 0.490 198 c N 1.128 119.676 118.600 -0.088 0.000 2.486 198 c HA 0.030 4.601 4.570 0.002 0.000 0.279 198 c C 2.530 176.531 174.090 -0.149 0.000 1.302 198 c CA 0.546 56.787 56.329 -0.147 0.000 1.720 198 c CB -0.693 41.718 42.510 -0.166 0.000 2.030 198 c HN 0.176 nan 8.230 nan 0.000 0.490 199 K N -0.062 120.279 120.400 -0.097 0.000 2.063 199 K HA -0.163 4.158 4.320 0.002 0.000 0.208 199 K C 1.941 178.501 176.600 -0.066 0.000 1.048 199 K CA 2.150 58.394 56.287 -0.071 0.000 0.928 199 K CB -0.284 32.190 32.500 -0.042 0.000 0.713 199 K HN 0.520 nan 8.250 nan 0.000 0.442 200 T N 1.173 115.691 114.554 -0.060 0.000 2.833 200 T HA -0.075 4.276 4.350 0.002 0.000 0.269 200 T C 1.748 176.413 174.700 -0.059 0.000 1.054 200 T CA 1.184 63.254 62.100 -0.049 0.000 1.135 200 T CB -0.054 68.790 68.868 -0.040 0.000 0.869 200 T HN 0.191 nan 8.240 nan 0.000 0.466 201 I N 0.425 120.946 120.570 -0.082 0.000 2.286 201 I HA -0.056 4.115 4.170 0.002 0.000 0.245 201 I C 2.135 178.192 176.117 -0.101 0.000 1.104 201 I CA 0.996 62.241 61.300 -0.092 0.000 1.397 201 I CB -0.258 37.672 38.000 -0.117 0.000 1.072 201 I HN 0.190 nan 8.210 nan 0.000 0.417 202 L N 0.437 121.584 121.223 -0.128 0.000 2.083 202 L HA -0.189 4.152 4.340 0.002 0.000 0.209 202 L C 2.316 179.143 176.870 -0.070 0.000 1.083 202 L CA 1.378 56.145 54.840 -0.122 0.000 0.752 202 L CB -0.473 41.500 42.059 -0.143 0.000 0.899 202 L HN 0.168 nan 8.230 nan 0.000 0.433 203 K N -0.111 120.256 120.400 -0.056 0.000 2.432 203 K HA 0.047 4.368 4.320 0.002 0.000 0.196 203 K C 1.567 178.149 176.600 -0.029 0.000 1.038 203 K CA 0.728 56.995 56.287 -0.034 0.000 0.986 203 K CB 0.125 32.611 32.500 -0.025 0.000 0.782 203 K HN 0.221 nan 8.250 nan 0.000 0.485 204 A N 0.854 123.652 122.820 -0.037 0.000 2.379 204 A HA 0.212 4.533 4.320 0.002 0.000 0.236 204 A C 0.581 178.146 177.584 -0.031 0.000 1.272 204 A CA -0.176 51.843 52.037 -0.030 0.000 0.886 204 A CB 0.007 18.988 19.000 -0.032 0.000 0.962 204 A HN 0.054 nan 8.150 nan 0.000 0.504 205 L N -1.184 120.018 121.223 -0.035 0.000 2.469 205 L HA 0.488 4.830 4.340 0.002 0.000 0.253 205 L C 1.504 178.362 176.870 -0.019 0.000 1.143 205 L CA -0.511 54.310 54.840 -0.030 0.000 0.804 205 L CB 0.352 42.389 42.059 -0.038 0.000 1.214 205 L HN 0.333 nan 8.230 nan 0.000 0.476 206 G N -0.482 108.309 108.800 -0.015 0.000 2.570 206 G HA2 0.213 4.174 3.960 0.002 0.000 0.276 206 G HA3 0.213 4.174 3.960 0.002 0.000 0.276 206 G C -1.729 173.169 174.900 -0.005 0.000 1.346 206 G CA -0.552 44.543 45.100 -0.008 0.000 1.034 206 G HN 0.551 nan 8.290 nan 0.000 0.512 207 P HA 0.101 nan 4.420 nan 0.000 0.219 207 P C 0.791 178.094 177.300 0.006 0.000 1.150 207 P CA 1.565 64.668 63.100 0.004 0.000 0.814 207 P CB 0.347 32.051 31.700 0.006 0.000 0.787 208 A N -1.086 121.737 122.820 0.004 0.000 2.676 208 A HA 0.634 4.955 4.320 0.002 0.000 0.297 208 A C 0.612 178.199 177.584 0.005 0.000 1.132 208 A CA -0.321 51.720 52.037 0.007 0.000 0.972 208 A CB -0.614 18.390 19.000 0.007 0.000 1.197 208 A HN 0.167 nan 8.150 nan 0.000 0.524 209 A N 1.298 124.119 122.820 0.002 0.000 2.548 209 A HA 0.450 4.771 4.320 0.002 0.000 0.247 209 A C 1.024 178.613 177.584 0.008 0.000 1.067 209 A CA 0.894 52.931 52.037 -0.000 0.000 0.757 209 A CB -0.489 18.506 19.000 -0.008 0.000 0.996 209 A HN 1.074 nan 8.150 nan 0.000 0.504 210 T N 1.093 115.652 114.554 0.009 0.000 2.882 210 T HA 0.321 4.672 4.350 0.002 0.000 0.287 210 T C 1.124 175.839 174.700 0.025 0.000 1.014 210 T CA -0.159 61.950 62.100 0.014 0.000 1.049 210 T CB 0.706 69.579 68.868 0.008 0.000 1.001 210 T HN 0.795 nan 8.240 nan 0.000 0.525 211 L N 0.943 122.185 121.223 0.032 0.000 2.081 211 L HA -0.062 4.279 4.340 0.002 0.000 0.212 211 L C 2.477 179.382 176.870 0.058 0.000 1.080 211 L CA 1.834 56.707 54.840 0.055 0.000 0.754 211 L CB -0.959 41.112 42.059 0.020 0.000 0.893 211 L HN 0.739 nan 8.230 nan 0.000 0.433 212 E N 0.006 120.220 120.200 0.023 0.000 2.110 212 E HA -0.225 4.126 4.350 0.002 0.000 0.193 212 E C 2.090 178.707 176.600 0.028 0.000 0.988 212 E CA 1.488 57.901 56.400 0.022 0.000 0.804 212 E CB -0.163 29.538 29.700 0.003 0.000 0.745 212 E HN 0.694 nan 8.360 nan 0.000 0.458 213 E N 0.294 120.504 120.200 0.017 0.000 2.077 213 E HA -0.120 4.231 4.350 0.002 0.000 0.193 213 E C 2.225 178.821 176.600 -0.007 0.000 0.989 213 E CA 0.846 57.247 56.400 0.002 0.000 0.800 213 E CB -0.130 29.567 29.700 -0.004 0.000 0.746 213 E HN 0.240 nan 8.360 nan 0.000 0.452 214 M N 0.100 119.706 119.600 0.010 0.000 2.080 214 M HA -0.218 4.263 4.480 0.002 0.000 0.260 214 M C 2.450 178.723 176.300 -0.045 0.000 1.068 214 M CA 1.627 56.907 55.300 -0.032 0.000 1.109 214 M CB -0.382 32.260 32.600 0.069 0.000 1.342 214 M HN 0.181 nan 8.290 nan 0.000 0.405 215 M N -0.868 118.826 119.600 0.155 0.000 2.086 215 M HA -0.166 4.315 4.480 0.002 0.000 0.261 215 M C 2.161 178.508 176.300 0.079 0.000 1.067 215 M CA 1.698 57.139 55.300 0.237 0.000 1.116 215 M CB -0.976 31.758 32.600 0.223 0.000 1.348 215 M HN 0.272 nan 8.290 nan 0.000 0.407 216 T N 1.104 115.678 114.554 0.033 0.000 2.665 216 T HA -0.164 4.187 4.350 0.002 0.000 0.268 216 T C 1.922 176.605 174.700 -0.028 0.000 1.035 216 T CA 1.794 63.896 62.100 0.004 0.000 1.151 216 T CB -0.397 68.470 68.868 -0.002 0.000 0.862 216 T HN 0.528 nan 8.240 nan 0.000 0.438 217 A N 0.048 122.830 122.820 -0.063 0.000 1.933 217 A HA -0.103 4.218 4.320 0.002 0.000 0.218 217 A C 2.402 179.906 177.584 -0.133 0.000 1.175 217 A CA 1.404 53.383 52.037 -0.097 0.000 0.628 217 A CB -0.904 18.025 19.000 -0.118 0.000 0.814 217 A HN 0.632 nan 8.150 nan 0.000 0.444 218 c N -0.122 118.358 118.600 -0.199 0.000 2.791 218 c HA 0.222 4.793 4.570 0.002 0.000 0.270 218 c C 0.987 175.040 174.090 -0.062 0.000 1.257 218 c CA -0.650 55.545 56.329 -0.223 0.000 1.699 218 c CB -1.462 40.710 42.510 -0.563 0.000 1.904 218 c HN 0.550 nan 8.230 nan 0.000 0.603 219 Q N 0.902 120.694 119.800 -0.012 0.000 2.247 219 Q HA 0.297 4.638 4.340 0.002 0.000 0.288 219 Q C 0.900 176.910 176.000 0.016 0.000 1.079 219 Q CA 1.070 56.892 55.803 0.032 0.000 0.932 219 Q CB 0.346 29.101 28.738 0.028 0.000 1.133 219 Q HN 0.702 nan 8.270 nan 0.000 0.377 220 G N 2.379 111.198 108.800 0.030 0.000 2.370 220 G HA2 -0.223 3.738 3.960 0.002 0.000 0.295 220 G HA3 -0.223 3.738 3.960 0.002 0.000 0.295 220 G C -0.348 174.555 174.900 0.004 0.000 1.045 220 G CA 0.327 45.437 45.100 0.018 0.000 1.199 220 G HN 0.526 nan 8.290 nan 0.000 0.513 221 V N 0.000 119.917 119.914 0.005 0.000 2.409 221 V HA 0.000 4.121 4.120 0.002 0.000 0.244 221 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 221 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556