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 1an7_1_B DATA FIRST_RESID 3 DATA SEQUENCE TDPIADMLTR IRNATRVYKE STDVPASRFK EEILRILARE GFIKGYERVD DATA SEQUENCE VDGKPYLRVY LKYGPRRQGP DPRPEQVIHH IRRISKPGRR VYVGVKEIPR DATA SEQUENCE VRRGLGIAIL STSKGVLTDR EARKLGVGGE LICEVW 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.697 174.700 -0.005 0.000 1.109 3 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 4 D N 1.355 121.749 120.400 -0.009 0.000 2.440 4 D HA 0.505 5.145 4.640 0.001 0.000 0.252 4 D C -1.732 174.562 176.300 -0.010 0.000 1.180 4 D CA -2.112 51.883 54.000 -0.008 0.000 0.894 4 D CB 1.655 42.445 40.800 -0.017 0.000 1.111 4 D HN 0.008 nan 8.370 nan 0.000 0.544 5 P HA -0.260 nan 4.420 nan 0.000 0.211 5 P C 1.686 178.977 177.300 -0.014 0.000 1.038 5 P CA 1.031 64.134 63.100 0.004 0.000 0.988 5 P CB 0.185 31.901 31.700 0.027 0.000 0.758 6 I N -1.267 119.299 120.570 -0.007 0.000 2.145 6 I HA -0.267 3.904 4.170 0.001 0.000 0.244 6 I C 2.122 178.193 176.117 -0.078 0.000 1.075 6 I CA 2.157 63.426 61.300 -0.051 0.000 1.332 6 I CB -1.998 35.982 38.000 -0.034 0.000 1.033 6 I HN -0.046 nan 8.210 nan 0.000 0.410 7 A N 0.016 122.797 122.820 -0.064 0.000 2.168 7 A HA -0.215 4.105 4.320 0.001 0.000 0.215 7 A C 1.991 179.529 177.584 -0.075 0.000 1.152 7 A CA 1.627 53.616 52.037 -0.079 0.000 0.716 7 A CB -0.685 18.274 19.000 -0.068 0.000 0.794 7 A HN 0.532 nan 8.150 nan 0.000 0.465 8 D N -0.757 119.606 120.400 -0.060 0.000 2.110 8 D HA -0.172 4.468 4.640 0.001 0.000 0.202 8 D C 1.911 178.167 176.300 -0.072 0.000 0.975 8 D CA 1.471 55.437 54.000 -0.056 0.000 0.839 8 D CB -0.256 40.522 40.800 -0.036 0.000 0.996 8 D HN 0.348 nan 8.370 nan 0.000 0.464 9 M N -0.036 119.517 119.600 -0.079 0.000 2.080 9 M HA -0.154 4.326 4.480 0.001 0.000 0.260 9 M C 1.863 178.091 176.300 -0.121 0.000 1.068 9 M CA 1.409 56.650 55.300 -0.099 0.000 1.109 9 M CB -0.097 32.436 32.600 -0.112 0.000 1.342 9 M HN 0.174 nan 8.290 nan 0.000 0.405 10 L N -0.896 120.247 121.223 -0.134 0.000 2.027 10 L HA -0.188 4.153 4.340 0.001 0.000 0.206 10 L C 2.355 179.138 176.870 -0.144 0.000 1.074 10 L CA 1.727 56.472 54.840 -0.158 0.000 0.745 10 L CB -1.355 40.597 42.059 -0.178 0.000 0.898 10 L HN 0.327 nan 8.230 nan 0.000 0.433 11 T N -0.535 113.945 114.554 -0.123 0.000 2.759 11 T HA -0.175 4.175 4.350 0.001 0.000 0.269 11 T C 2.006 176.648 174.700 -0.098 0.000 1.042 11 T CA 1.197 63.232 62.100 -0.108 0.000 1.140 11 T CB -0.192 68.622 68.868 -0.089 0.000 0.864 11 T HN 0.290 nan 8.240 nan 0.000 0.455 12 R N 0.108 120.553 120.500 -0.093 0.000 2.148 12 R HA 0.152 4.492 4.340 0.001 0.000 0.223 12 R C 2.286 178.529 176.300 -0.094 0.000 1.088 12 R CA 0.761 56.809 56.100 -0.087 0.000 0.985 12 R CB -0.298 29.951 30.300 -0.085 0.000 0.880 12 R HN 0.422 nan 8.270 nan 0.000 0.451 13 I N 0.081 120.585 120.570 -0.110 0.000 2.277 13 I HA -0.213 3.958 4.170 0.001 0.000 0.243 13 I C 2.752 178.801 176.117 -0.112 0.000 1.094 13 I CA 0.804 62.035 61.300 -0.114 0.000 1.393 13 I CB -0.279 37.643 38.000 -0.131 0.000 1.078 13 I HN 0.121 nan 8.210 nan 0.000 0.417 14 R N 1.473 121.899 120.500 -0.124 0.000 2.103 14 R HA -0.240 4.101 4.340 0.001 0.000 0.234 14 R C 2.055 178.297 176.300 -0.097 0.000 1.132 14 R CA 2.486 58.513 56.100 -0.121 0.000 0.925 14 R CB -0.348 29.870 30.300 -0.136 0.000 0.842 14 R HN 0.311 nan 8.270 nan 0.000 0.430 15 N N 0.348 118.995 118.700 -0.087 0.000 2.272 15 N HA -0.154 4.587 4.740 0.001 0.000 0.185 15 N C 1.429 176.900 175.510 -0.064 0.000 1.014 15 N CA 1.418 54.424 53.050 -0.073 0.000 0.870 15 N CB -0.361 38.088 38.487 -0.063 0.000 0.975 15 N HN 0.392 nan 8.380 nan 0.000 0.433 16 A N 0.323 123.109 122.820 -0.057 0.000 1.872 16 A HA -0.110 4.211 4.320 0.001 0.000 0.214 16 A C 2.360 179.946 177.584 0.003 0.000 1.187 16 A CA 2.038 54.060 52.037 -0.024 0.000 0.614 16 A CB -1.167 17.823 19.000 -0.017 0.000 0.826 16 A HN 0.474 nan 8.150 nan 0.000 0.442 17 T N -2.457 112.090 114.554 -0.012 0.000 2.867 17 T HA -0.114 4.236 4.350 0.001 0.000 0.268 17 T C 1.767 176.371 174.700 -0.160 0.000 1.057 17 T CA 1.124 63.261 62.100 0.062 0.000 1.136 17 T CB -0.305 68.554 68.868 -0.015 0.000 0.874 17 T HN 0.279 nan 8.240 nan 0.000 0.466 18 R N 1.640 122.033 120.500 -0.179 0.000 2.237 18 R HA 0.102 4.443 4.340 0.001 0.000 0.219 18 R C 1.905 178.004 176.300 -0.335 0.000 1.080 18 R CA 0.669 56.611 56.100 -0.262 0.000 0.995 18 R CB -1.019 29.204 30.300 -0.129 0.000 0.875 18 R HN 0.651 nan 8.270 nan 0.000 0.462 19 V N -3.786 115.990 119.914 -0.230 0.000 3.043 19 V HA 0.251 4.371 4.120 0.001 0.000 0.357 19 V C -0.548 175.520 176.094 -0.043 0.000 1.372 19 V CA -1.033 61.193 62.300 -0.123 0.000 1.214 19 V CB -1.136 30.676 31.823 -0.020 0.000 1.224 19 V HN 0.219 nan 8.190 nan 0.000 0.507 20 Y N -0.298 119.993 120.300 -0.015 0.000 3.108 20 Y HA -0.229 4.321 4.550 0.000 0.000 0.208 20 Y C 0.974 176.852 175.900 -0.036 0.000 1.245 20 Y CA 0.616 58.590 58.100 -0.210 0.000 1.171 20 Y CB -1.744 36.516 38.460 -0.333 0.000 1.331 20 Y HN 0.484 nan 8.280 nan 0.000 0.534 21 K N 0.875 121.401 120.400 0.209 0.000 2.237 21 K HA 0.066 4.387 4.320 0.001 0.000 0.270 21 K C 1.328 178.099 176.600 0.285 0.000 1.015 21 K CA -0.224 56.172 56.287 0.182 0.000 0.949 21 K CB 1.115 33.679 32.500 0.108 0.000 0.976 21 K HN 0.544 nan 8.250 nan 0.000 0.472 22 E N 1.036 121.365 120.200 0.216 0.000 2.112 22 E HA -0.099 4.251 4.350 0.001 0.000 0.190 22 E C -0.036 176.711 176.600 0.245 0.000 0.979 22 E CA 0.554 57.104 56.400 0.250 0.000 0.814 22 E CB 0.446 30.253 29.700 0.179 0.000 0.762 22 E HN 0.610 nan 8.360 nan 0.000 0.460 23 S N -1.502 114.294 115.700 0.159 0.000 2.596 23 S HA 0.490 4.960 4.470 0.001 0.000 0.270 23 S C -0.663 173.922 174.600 -0.025 0.000 1.155 23 S CA -0.786 57.447 58.200 0.055 0.000 0.827 23 S CB 2.167 65.387 63.200 0.033 0.000 1.130 23 S HN -0.019 nan 8.310 nan 0.000 0.467 24 T N 0.619 115.112 114.554 -0.102 0.000 2.956 24 T HA 0.560 4.911 4.350 0.001 0.000 0.312 24 T C -2.348 172.258 174.700 -0.157 0.000 1.151 24 T CA -0.518 61.516 62.100 -0.109 0.000 1.024 24 T CB 1.466 70.280 68.868 -0.090 0.000 1.140 24 T HN 0.657 nan 8.240 nan 0.000 0.473 25 D N 2.179 122.471 120.400 -0.181 0.000 2.278 25 D HA 0.503 5.144 4.640 0.001 0.000 0.245 25 D C -0.834 175.348 176.300 -0.196 0.000 1.052 25 D CA -0.180 53.688 54.000 -0.220 0.000 0.834 25 D CB 2.207 42.790 40.800 -0.361 0.000 1.194 25 D HN 0.341 nan 8.370 nan 0.000 0.481 26 V N 2.909 122.768 119.914 -0.091 0.000 2.487 26 V HA 0.395 4.515 4.120 0.001 0.000 0.298 26 V C -2.622 173.579 176.094 0.179 0.000 1.028 26 V CA -2.493 59.801 62.300 -0.010 0.000 0.860 26 V CB 2.175 33.966 31.823 -0.054 0.000 0.991 26 V HN 0.278 nan 8.190 nan 0.000 0.427 27 P HA 0.022 nan 4.420 nan 0.000 0.257 27 P C -0.051 177.307 177.300 0.098 0.000 1.153 27 P CA 0.840 64.105 63.100 0.275 0.000 0.762 27 P CB 0.164 31.969 31.700 0.175 0.000 0.743 28 A N 3.769 126.619 122.820 0.050 0.000 2.429 28 A HA 0.495 4.816 4.320 0.001 0.000 0.242 28 A C 0.539 178.125 177.584 0.005 0.000 1.088 28 A CA 0.799 52.847 52.037 0.019 0.000 0.784 28 A CB -0.007 19.000 19.000 0.013 0.000 1.038 28 A HN 0.580 nan 8.150 nan 0.000 0.501 29 S N -0.521 115.185 115.700 0.009 0.000 2.678 29 S HA 0.291 4.761 4.470 0.001 0.000 0.290 29 S C 0.446 175.075 174.600 0.047 0.000 1.047 29 S CA -0.296 57.923 58.200 0.030 0.000 0.851 29 S CB 0.468 63.698 63.200 0.049 0.000 1.058 29 S HN 0.739 nan 8.310 nan 0.000 0.451 30 R N 0.845 121.386 120.500 0.068 0.000 2.103 30 R HA -0.058 4.282 4.340 0.001 0.000 0.242 30 R C 1.630 178.018 176.300 0.146 0.000 1.142 30 R CA 2.013 58.165 56.100 0.087 0.000 0.960 30 R CB -0.474 29.871 30.300 0.075 0.000 0.858 30 R HN 0.609 nan 8.270 nan 0.000 0.439 31 F N 1.998 121.926 119.950 -0.038 0.000 2.113 31 F HA -0.091 4.436 4.527 0.001 0.000 0.297 31 F C 1.942 177.696 175.800 -0.076 0.000 1.103 31 F CA 1.302 59.274 58.000 -0.046 0.000 1.248 31 F CB -0.202 38.774 39.000 -0.040 0.000 0.999 31 F HN -0.170 nan 8.300 nan 0.000 0.475 32 K N 0.007 120.390 120.400 -0.028 0.000 2.103 32 K HA -0.205 4.116 4.320 0.001 0.000 0.207 32 K C 2.007 178.444 176.600 -0.272 0.000 1.048 32 K CA 1.729 57.905 56.287 -0.185 0.000 0.930 32 K CB -0.304 32.125 32.500 -0.118 0.000 0.716 32 K HN 0.351 nan 8.250 nan 0.000 0.444 33 E N 0.487 120.565 120.200 -0.205 0.000 2.110 33 E HA -0.187 4.164 4.350 0.001 0.000 0.193 33 E C 1.932 178.412 176.600 -0.200 0.000 0.988 33 E CA 0.941 57.171 56.400 -0.283 0.000 0.804 33 E CB 0.154 29.828 29.700 -0.045 0.000 0.745 33 E HN 0.255 nan 8.360 nan 0.000 0.458 34 E N 0.529 120.667 120.200 -0.103 0.000 2.051 34 E HA -0.158 4.192 4.350 0.001 0.000 0.192 34 E C 2.200 178.703 176.600 -0.161 0.000 0.991 34 E CA 0.802 57.161 56.400 -0.069 0.000 0.799 34 E CB -0.259 29.447 29.700 0.010 0.000 0.748 34 E HN 0.357 nan 8.360 nan 0.000 0.449 35 I N 0.900 121.292 120.570 -0.298 0.000 2.252 35 I HA -0.239 3.931 4.170 0.001 0.000 0.245 35 I C 2.491 178.475 176.117 -0.222 0.000 1.102 35 I CA 0.729 61.850 61.300 -0.297 0.000 1.385 35 I CB -0.240 37.510 38.000 -0.416 0.000 1.064 35 I HN 0.025 nan 8.210 nan 0.000 0.414 36 L N 0.210 121.260 121.223 -0.289 0.000 2.042 36 L HA -0.227 4.113 4.340 0.001 0.000 0.210 36 L C 2.797 179.627 176.870 -0.066 0.000 1.076 36 L CA 1.050 55.730 54.840 -0.267 0.000 0.749 36 L CB -0.749 40.938 42.059 -0.621 0.000 0.893 36 L HN 0.289 nan 8.230 nan 0.000 0.432 37 R N 1.014 121.508 120.500 -0.010 0.000 2.096 37 R HA -0.213 4.127 4.340 0.001 0.000 0.240 37 R C 2.069 178.428 176.300 0.098 0.000 1.139 37 R CA 1.927 58.128 56.100 0.169 0.000 0.952 37 R CB -0.465 29.915 30.300 0.134 0.000 0.854 37 R HN 0.331 nan 8.270 nan 0.000 0.436 38 I N 0.998 121.588 120.570 0.032 0.000 2.163 38 I HA -0.262 3.908 4.170 0.001 0.000 0.240 38 I C 2.566 178.724 176.117 0.069 0.000 1.081 38 I CA 0.896 62.219 61.300 0.037 0.000 1.353 38 I CB -0.739 37.254 38.000 -0.011 0.000 1.054 38 I HN 0.195 nan 8.210 nan 0.000 0.407 39 L N 0.778 122.023 121.223 0.036 0.000 2.042 39 L HA -0.231 4.109 4.340 0.001 0.000 0.210 39 L C 2.854 179.840 176.870 0.194 0.000 1.076 39 L CA 1.606 56.505 54.840 0.098 0.000 0.749 39 L CB -0.748 41.310 42.059 -0.002 0.000 0.893 39 L HN 0.234 nan 8.230 nan 0.000 0.432 40 A N 1.123 124.028 122.820 0.142 0.000 1.898 40 A HA -0.217 4.103 4.320 0.001 0.000 0.216 40 A C 2.286 179.936 177.584 0.110 0.000 1.181 40 A CA 1.714 53.833 52.037 0.137 0.000 0.620 40 A CB -0.470 18.633 19.000 0.172 0.000 0.819 40 A HN 0.539 nan 8.150 nan 0.000 0.442 41 R N -0.297 120.269 120.500 0.111 0.000 2.148 41 R HA 0.021 4.361 4.340 0.001 0.000 0.223 41 R C 0.832 177.182 176.300 0.083 0.000 1.088 41 R CA 1.488 57.638 56.100 0.083 0.000 0.985 41 R CB -0.234 30.113 30.300 0.078 0.000 0.880 41 R HN 0.335 nan 8.270 nan 0.000 0.451 42 E N 0.410 120.695 120.200 0.142 0.000 2.437 42 E HA 0.107 4.457 4.350 0.001 0.000 0.189 42 E C 0.630 177.212 176.600 -0.030 0.000 1.054 42 E CA 0.554 57.045 56.400 0.151 0.000 0.874 42 E CB 0.813 30.722 29.700 0.349 0.000 1.011 42 E HN 0.674 nan 8.360 nan 0.000 0.474 43 G N 1.019 109.793 108.800 -0.044 0.000 2.176 43 G HA2 -0.318 3.642 3.960 0.001 0.000 0.253 43 G HA3 -0.318 3.642 3.960 0.001 0.000 0.253 43 G C 0.696 175.453 174.900 -0.239 0.000 0.979 43 G CA 0.223 45.220 45.100 -0.173 0.000 0.641 43 G HN 0.331 nan 8.290 nan 0.000 0.530 44 F N 1.038 120.978 119.950 -0.016 0.000 2.661 44 F HA 0.384 4.911 4.527 0.001 0.000 0.298 44 F C 1.632 177.383 175.800 -0.083 0.000 1.137 44 F CA 1.031 59.000 58.000 -0.053 0.000 1.454 44 F CB 0.060 39.027 39.000 -0.055 0.000 1.103 44 F HN 0.469 nan 8.300 nan 0.000 0.577 45 I N -4.510 116.113 120.570 0.090 0.000 2.969 45 I HA 0.397 4.568 4.170 0.001 0.000 0.307 45 I C 0.524 176.671 176.117 0.050 0.000 1.149 45 I CA -1.111 60.209 61.300 0.034 0.000 1.008 45 I CB 2.106 40.136 38.000 0.050 0.000 1.232 45 I HN -0.331 nan 8.210 nan 0.000 0.435 46 K N 1.881 122.318 120.400 0.062 0.000 2.001 46 K HA 0.315 4.635 4.320 0.001 0.000 0.208 46 K C 0.809 177.482 176.600 0.120 0.000 1.048 46 K CA 1.454 57.790 56.287 0.082 0.000 0.932 46 K CB -0.168 32.399 32.500 0.111 0.000 0.715 46 K HN 0.964 nan 8.250 nan 0.000 0.437 47 G N -1.303 107.620 108.800 0.206 0.000 2.325 47 G HA2 0.335 4.295 3.960 0.001 0.000 0.295 47 G HA3 0.335 4.295 3.960 0.001 0.000 0.295 47 G C -2.054 173.037 174.900 0.318 0.000 1.274 47 G CA -0.651 44.585 45.100 0.226 0.000 0.857 47 G HN 0.201 nan 8.290 nan 0.000 0.499 48 Y N -1.430 118.944 120.300 0.122 0.000 2.625 48 Y HA 0.873 5.423 4.550 0.001 0.000 0.338 48 Y C -0.960 174.991 175.900 0.085 0.000 1.123 48 Y CA -1.376 56.729 58.100 0.008 0.000 1.046 48 Y CB 1.545 39.979 38.460 -0.044 0.000 1.299 48 Y HN 0.593 nan 8.280 nan 0.000 0.464 49 E N 1.161 121.429 120.200 0.114 0.000 2.272 49 E HA 0.393 4.744 4.350 0.001 0.000 0.269 49 E C -1.517 175.182 176.600 0.165 0.000 0.877 49 E CA -1.363 55.089 56.400 0.086 0.000 0.755 49 E CB 2.366 32.159 29.700 0.155 0.000 1.192 49 E HN 0.605 nan 8.360 nan 0.000 0.422 50 R N 1.737 122.337 120.500 0.167 0.000 2.449 50 R HA 0.171 4.512 4.340 0.001 0.000 0.296 50 R C -1.210 175.158 176.300 0.113 0.000 1.047 50 R CA 0.174 56.368 56.100 0.157 0.000 1.018 50 R CB 0.321 30.698 30.300 0.129 0.000 0.962 50 R HN 0.198 nan 8.270 nan 0.000 0.428 51 V N 4.935 124.922 119.914 0.123 0.000 2.444 51 V HA 0.216 4.336 4.120 0.001 0.000 0.294 51 V C -0.827 175.343 176.094 0.126 0.000 1.022 51 V CA -0.864 61.507 62.300 0.118 0.000 0.850 51 V CB 1.853 33.750 31.823 0.124 0.000 0.992 51 V HN 0.772 nan 8.190 nan 0.000 0.426 52 D N 3.370 123.816 120.400 0.076 0.000 2.295 52 D HA 0.493 5.133 4.640 0.001 0.000 0.248 52 D C -0.473 175.878 176.300 0.085 0.000 1.154 52 D CA 0.245 54.265 54.000 0.033 0.000 0.857 52 D CB 1.583 42.383 40.800 0.001 0.000 1.117 52 D HN 0.335 nan 8.370 nan 0.000 0.468 53 V N 2.385 122.384 119.914 0.142 0.000 2.409 53 V HA 0.290 4.411 4.120 0.001 0.000 0.290 53 V C -0.158 176.007 176.094 0.119 0.000 1.017 53 V CA -0.970 61.438 62.300 0.181 0.000 0.841 53 V CB 1.428 33.421 31.823 0.283 0.000 1.003 53 V HN 0.653 nan 8.190 nan 0.000 0.426 54 D N 4.166 124.602 120.400 0.060 0.000 2.848 54 D HA -0.186 4.455 4.640 0.001 0.000 0.245 54 D C 1.278 177.569 176.300 -0.016 0.000 1.122 54 D CA 1.426 55.442 54.000 0.027 0.000 0.769 54 D CB -0.746 40.081 40.800 0.045 0.000 1.025 54 D HN 1.407 nan 8.370 nan 0.000 0.423 55 G N 0.966 109.750 108.800 -0.027 0.000 2.990 55 G HA2 -0.395 3.565 3.960 0.001 0.000 0.225 55 G HA3 -0.395 3.565 3.960 0.001 0.000 0.225 55 G C 0.304 175.145 174.900 -0.099 0.000 1.304 55 G CA 0.737 45.808 45.100 -0.048 0.000 0.816 55 G HN 0.543 nan 8.290 nan 0.000 0.528 56 K N 2.275 122.579 120.400 -0.159 0.000 2.453 56 K HA 0.400 4.721 4.320 0.001 0.000 0.280 56 K C -2.801 173.537 176.600 -0.436 0.000 1.045 56 K CA -1.023 55.081 56.287 -0.305 0.000 1.059 56 K CB 0.650 32.909 32.500 -0.401 0.000 0.901 56 K HN 0.234 nan 8.250 nan 0.000 0.475 57 P HA 0.098 nan 4.420 nan 0.000 0.275 57 P C -1.195 175.893 177.300 -0.354 0.000 1.227 57 P CA -0.024 62.932 63.100 -0.240 0.000 0.781 57 P CB 0.335 31.973 31.700 -0.104 0.000 0.906 58 Y N 0.906 121.209 120.300 0.004 0.000 2.634 58 Y HA 0.578 5.128 4.550 0.000 0.000 0.340 58 Y C -0.152 175.747 175.900 -0.002 0.000 1.058 58 Y CA -0.997 57.097 58.100 -0.009 0.000 1.081 58 Y CB 1.511 39.964 38.460 -0.013 0.000 1.295 58 Y HN 0.105 nan 8.280 nan 0.000 0.487 59 L N 2.038 123.370 121.223 0.182 0.000 2.376 59 L HA 0.553 4.893 4.340 0.001 0.000 0.275 59 L C -0.553 176.314 176.870 -0.004 0.000 0.987 59 L CA -0.740 54.153 54.840 0.087 0.000 0.828 59 L CB 2.037 44.100 42.059 0.006 0.000 1.249 59 L HN 0.474 nan 8.230 nan 0.000 0.409 60 R N 3.035 123.504 120.500 -0.052 0.000 2.280 60 R HA 0.452 4.793 4.340 0.001 0.000 0.326 60 R C -1.054 174.964 176.300 -0.471 0.000 1.080 60 R CA -0.478 55.457 56.100 -0.275 0.000 1.002 60 R CB 0.878 30.992 30.300 -0.309 0.000 1.136 60 R HN 0.382 nan 8.270 nan 0.000 0.509 61 V N 5.425 125.133 119.914 -0.344 0.000 2.555 61 V HA 0.100 4.220 4.120 0.001 0.000 0.286 61 V C -0.485 175.377 176.094 -0.387 0.000 1.044 61 V CA -0.051 62.102 62.300 -0.244 0.000 1.026 61 V CB 0.632 32.369 31.823 -0.144 0.000 0.981 61 V HN 0.561 nan 8.190 nan 0.000 0.480 62 Y N 4.675 125.000 120.300 0.042 0.000 2.402 62 Y HA 0.457 5.008 4.550 0.000 0.000 0.332 62 Y C 0.027 175.915 175.900 -0.021 0.000 0.960 62 Y CA -1.234 56.878 58.100 0.020 0.000 1.228 62 Y CB 1.057 39.532 38.460 0.025 0.000 1.120 62 Y HN 0.344 nan 8.280 nan 0.000 0.491 63 L N 3.527 124.795 121.223 0.075 0.000 2.439 63 L HA 0.253 4.593 4.340 0.001 0.000 0.269 63 L C 0.211 176.953 176.870 -0.213 0.000 1.179 63 L CA -0.395 54.367 54.840 -0.130 0.000 0.828 63 L CB 0.677 42.593 42.059 -0.238 0.000 1.106 63 L HN 0.541 nan 8.230 nan 0.000 0.467 64 K N 1.986 122.178 120.400 -0.347 0.000 2.221 64 K HA 0.516 4.836 4.320 0.001 0.000 0.258 64 K C -1.691 174.621 176.600 -0.480 0.000 0.944 64 K CA -0.450 55.677 56.287 -0.266 0.000 0.823 64 K CB 1.071 33.496 32.500 -0.123 0.000 1.113 64 K HN 0.334 nan 8.250 nan 0.000 0.431 65 Y N 0.681 121.007 120.300 0.043 0.000 2.477 65 Y HA 0.429 4.979 4.550 0.001 0.000 0.347 65 Y C 0.735 176.658 175.900 0.037 0.000 0.981 65 Y CA -0.739 57.395 58.100 0.056 0.000 1.033 65 Y CB 2.258 40.785 38.460 0.111 0.000 1.245 65 Y HN 0.776 nan 8.280 nan 0.000 0.455 66 G N 1.317 110.238 108.800 0.202 0.000 2.582 66 G HA2 0.524 4.485 3.960 0.001 0.000 0.232 66 G HA3 0.524 4.485 3.960 0.001 0.000 0.232 66 G C -2.695 172.267 174.900 0.104 0.000 1.458 66 G CA -1.489 43.681 45.100 0.118 0.000 1.062 66 G HN 0.378 nan 8.290 nan 0.000 0.566 67 P HA 0.318 nan 4.420 nan 0.000 0.274 67 P C -0.018 177.303 177.300 0.035 0.000 1.231 67 P CA -0.507 62.620 63.100 0.044 0.000 0.790 67 P CB 0.824 32.546 31.700 0.037 0.000 0.951 68 R N 1.103 121.609 120.500 0.009 0.000 2.801 68 R HA 0.210 4.550 4.340 0.001 0.000 0.273 68 R C 0.845 177.148 176.300 0.005 0.000 1.080 68 R CA -0.095 55.999 56.100 -0.010 0.000 1.197 68 R CB 0.356 30.638 30.300 -0.030 0.000 1.109 68 R HN 0.481 nan 8.270 nan 0.000 0.535 69 R N 0.716 121.216 120.500 -0.001 0.000 2.541 69 R HA 0.090 4.431 4.340 0.001 0.000 0.263 69 R C -0.341 175.962 176.300 0.005 0.000 1.112 69 R CA -0.408 55.700 56.100 0.012 0.000 1.170 69 R CB 0.550 30.860 30.300 0.016 0.000 1.167 69 R HN 0.496 nan 8.270 nan 0.000 0.582 70 Q N 0.496 120.302 119.800 0.010 0.000 2.344 70 Q HA 0.350 4.690 4.340 0.001 0.000 0.253 70 Q C -0.146 175.855 176.000 0.003 0.000 1.050 70 Q CA 0.057 55.864 55.803 0.007 0.000 0.912 70 Q CB 1.410 30.154 28.738 0.010 0.000 1.258 70 Q HN 0.810 nan 8.270 nan 0.000 0.443 71 G N 3.386 112.185 108.800 -0.002 0.000 2.587 71 G HA2 -0.124 3.836 3.960 0.001 0.000 0.686 71 G HA3 -0.124 3.836 3.960 0.001 0.000 0.686 71 G C -2.875 172.019 174.900 -0.010 0.000 1.236 71 G CA -1.438 43.660 45.100 -0.004 0.000 0.820 71 G HN 0.409 nan 8.290 nan 0.000 0.645 72 P HA 0.248 nan 4.420 nan 0.000 0.248 72 P C -0.649 176.638 177.300 -0.022 0.000 1.550 72 P CA 0.645 63.734 63.100 -0.019 0.000 1.252 72 P CB 0.155 31.845 31.700 -0.017 0.000 1.869 73 D N 3.166 123.550 120.400 -0.027 0.000 2.471 73 D HA 0.228 4.869 4.640 0.001 0.000 0.245 73 D C -1.464 174.799 176.300 -0.061 0.000 1.116 73 D CA -2.226 51.754 54.000 -0.034 0.000 0.853 73 D CB 1.462 42.252 40.800 -0.017 0.000 1.123 73 D HN 0.032 nan 8.370 nan 0.000 0.540 74 P HA 0.020 nan 4.420 nan 0.000 0.231 74 P C -0.036 177.135 177.300 -0.214 0.000 1.168 74 P CA 0.088 63.111 63.100 -0.128 0.000 0.779 74 P CB 0.354 31.981 31.700 -0.122 0.000 0.844 75 R N 1.376 121.737 120.500 -0.232 0.000 2.442 75 R HA 0.254 4.594 4.340 0.001 0.000 0.291 75 R C -2.167 173.993 176.300 -0.233 0.000 1.069 75 R CA -1.635 54.227 56.100 -0.397 0.000 1.022 75 R CB -0.818 29.345 30.300 -0.228 0.000 0.976 75 R HN 0.154 nan 8.270 nan 0.000 0.443 76 P HA -0.030 nan 4.420 nan 0.000 0.272 76 P C -0.755 176.612 177.300 0.112 0.000 1.230 76 P CA -0.358 62.718 63.100 -0.041 0.000 0.788 76 P CB 0.566 32.257 31.700 -0.015 0.000 0.949 77 E N 1.158 121.440 120.200 0.137 0.000 2.366 77 E HA 0.047 4.398 4.350 0.001 0.000 0.266 77 E C -0.252 176.493 176.600 0.243 0.000 1.051 77 E CA -0.520 55.991 56.400 0.186 0.000 0.884 77 E CB 0.455 30.242 29.700 0.145 0.000 1.006 77 E HN 0.295 nan 8.360 nan 0.000 0.417 78 Q N 1.762 121.698 119.800 0.226 0.000 2.312 78 Q HA 0.134 4.474 4.340 0.001 0.000 0.236 78 Q C 0.569 176.493 176.000 -0.128 0.000 0.965 78 Q CA -0.138 55.737 55.803 0.120 0.000 0.894 78 Q CB 1.890 30.646 28.738 0.029 0.000 1.225 78 Q HN 0.487 nan 8.270 nan 0.000 0.478 79 V N 0.660 120.466 119.914 -0.181 0.000 2.922 79 V HA 0.124 4.244 4.120 0.001 0.000 0.242 79 V C 0.938 176.859 176.094 -0.288 0.000 1.094 79 V CA 0.478 62.630 62.300 -0.247 0.000 1.106 79 V CB 0.334 32.062 31.823 -0.158 0.000 0.799 79 V HN 0.574 nan 8.190 nan 0.000 0.474 80 I N 0.779 121.242 120.570 -0.179 0.000 2.301 80 I HA 0.221 4.392 4.170 0.001 0.000 0.292 80 I C 0.950 176.981 176.117 -0.145 0.000 1.046 80 I CA 0.123 61.402 61.300 -0.036 0.000 1.282 80 I CB 0.871 38.836 38.000 -0.058 0.000 1.409 80 I HN 0.321 nan 8.210 nan 0.000 0.484 81 H N 2.864 122.011 119.070 0.130 0.000 2.681 81 H HA 0.164 4.721 4.556 0.001 0.000 0.268 81 H C -0.177 175.133 175.328 -0.029 0.000 0.967 81 H CA 0.031 56.145 56.048 0.111 0.000 1.233 81 H CB 0.459 30.369 29.762 0.248 0.000 1.445 81 H HN 0.577 nan 8.280 nan 0.000 0.494 82 H N -0.079 118.826 119.070 -0.276 0.000 2.966 82 H HA 0.472 5.029 4.556 0.001 0.000 0.347 82 H C -1.789 173.162 175.328 -0.628 0.000 1.048 82 H CA -0.968 54.667 56.048 -0.687 0.000 1.295 82 H CB 1.348 30.044 29.762 -1.776 0.000 1.744 82 H HN 0.166 nan 8.280 nan 0.000 0.513 83 I N 6.132 126.209 120.570 -0.822 0.000 2.571 83 I HA 0.471 4.641 4.170 0.001 0.000 0.286 83 I C -1.783 173.950 176.117 -0.639 0.000 1.134 83 I CA -0.528 60.380 61.300 -0.653 0.000 1.052 83 I CB 0.752 38.507 38.000 -0.409 0.000 1.237 83 I HN 0.868 nan 8.210 nan 0.000 0.435 84 R N 4.743 124.898 120.500 -0.575 0.000 2.566 84 R HA 0.552 4.893 4.340 0.001 0.000 0.271 84 R C -1.148 175.017 176.300 -0.226 0.000 1.071 84 R CA -1.055 54.825 56.100 -0.367 0.000 0.915 84 R CB 1.131 31.224 30.300 -0.345 0.000 1.228 84 R HN 0.550 nan 8.270 nan 0.000 0.449 85 R N 2.578 122.974 120.500 -0.173 0.000 2.504 85 R HA 0.071 4.412 4.340 0.001 0.000 0.291 85 R C -0.058 176.186 176.300 -0.093 0.000 0.974 85 R CA 0.605 56.631 56.100 -0.123 0.000 1.077 85 R CB 0.140 30.377 30.300 -0.105 0.000 0.926 85 R HN 0.870 nan 8.270 nan 0.000 0.407 86 I N 1.120 121.643 120.570 -0.078 0.000 3.196 86 I HA 0.038 4.209 4.170 0.001 0.000 0.248 86 I C 0.519 176.596 176.117 -0.067 0.000 1.105 86 I CA -0.037 61.229 61.300 -0.057 0.000 1.482 86 I CB -0.199 37.776 38.000 -0.042 0.000 1.400 86 I HN 0.485 nan 8.210 nan 0.000 0.464 87 S N 3.219 118.866 115.700 -0.088 0.000 2.437 87 S HA 0.076 4.546 4.470 0.001 0.000 0.304 87 S C 0.199 174.748 174.600 -0.084 0.000 1.167 87 S CA -0.181 57.949 58.200 -0.117 0.000 1.106 87 S CB -0.331 62.765 63.200 -0.174 0.000 1.099 87 S HN 0.043 nan 8.310 nan 0.000 0.524 88 K N 4.631 124.991 120.400 -0.067 0.000 2.117 88 K HA 0.393 4.713 4.320 0.001 0.000 0.240 88 K C -2.412 174.164 176.600 -0.041 0.000 1.031 88 K CA -2.102 54.157 56.287 -0.047 0.000 0.909 88 K CB 0.280 32.759 32.500 -0.036 0.000 1.097 88 K HN 0.402 nan 8.250 nan 0.000 0.492 89 P HA 0.023 nan 4.420 nan 0.000 0.276 89 P C 0.351 177.648 177.300 -0.005 0.000 1.230 89 P CA 0.361 63.454 63.100 -0.011 0.000 0.776 89 P CB 0.572 32.270 31.700 -0.004 0.000 0.888 90 G N 2.707 111.511 108.800 0.006 0.000 2.184 90 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 90 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 90 G C 0.441 175.346 174.900 0.008 0.000 0.975 90 G CA 0.203 45.309 45.100 0.010 0.000 0.642 90 G HN 0.739 nan 8.290 nan 0.000 0.536 91 R N -0.597 119.901 120.500 -0.003 0.000 2.891 91 R HA 0.285 4.625 4.340 0.001 0.000 0.202 91 R C -0.294 175.977 176.300 -0.048 0.000 1.510 91 R CA -0.697 55.396 56.100 -0.011 0.000 1.294 91 R CB 0.172 30.464 30.300 -0.014 0.000 1.556 91 R HN 0.141 nan 8.270 nan 0.000 0.694 92 R N 0.450 120.915 120.500 -0.058 0.000 2.390 92 R HA 0.410 4.750 4.340 0.001 0.000 0.291 92 R C -0.600 175.493 176.300 -0.345 0.000 1.070 92 R CA -0.125 55.846 56.100 -0.216 0.000 1.014 92 R CB 1.553 31.744 30.300 -0.182 0.000 1.007 92 R HN 0.078 nan 8.270 nan 0.000 0.466 93 V N 4.863 124.477 119.914 -0.500 0.000 2.540 93 V HA 0.446 4.566 4.120 0.001 0.000 0.302 93 V C -1.145 174.630 176.094 -0.530 0.000 1.035 93 V CA -0.804 61.288 62.300 -0.347 0.000 0.873 93 V CB 1.411 33.147 31.823 -0.145 0.000 0.992 93 V HN 0.608 nan 8.190 nan 0.000 0.428 94 Y N 3.204 123.513 120.300 0.015 0.000 2.409 94 Y HA 0.740 5.290 4.550 0.001 0.000 0.343 94 Y C -0.021 175.889 175.900 0.015 0.000 0.973 94 Y CA -1.194 56.915 58.100 0.016 0.000 1.064 94 Y CB 2.238 40.705 38.460 0.011 0.000 1.207 94 Y HN 0.498 nan 8.280 nan 0.000 0.452 95 V N -0.323 119.679 119.914 0.147 0.000 2.540 95 V HA 0.946 5.067 4.120 0.001 0.000 0.302 95 V C 0.044 176.190 176.094 0.086 0.000 1.035 95 V CA -0.949 61.408 62.300 0.094 0.000 0.873 95 V CB 1.438 33.296 31.823 0.059 0.000 0.992 95 V HN 0.955 nan 8.190 nan 0.000 0.428 96 G N 2.000 110.840 108.800 0.066 0.000 2.327 96 G HA2 0.465 4.426 3.960 0.001 0.000 0.302 96 G HA3 0.465 4.426 3.960 0.001 0.000 0.302 96 G C 0.675 175.599 174.900 0.039 0.000 1.113 96 G CA 0.187 45.316 45.100 0.049 0.000 0.921 96 G HN 1.591 nan 8.290 nan 0.000 0.425 97 V N 2.330 122.267 119.914 0.037 0.000 2.547 97 V HA -0.387 3.733 4.120 0.001 0.000 0.206 97 V C 2.459 178.570 176.094 0.028 0.000 1.055 97 V CA 3.166 65.484 62.300 0.031 0.000 1.058 97 V CB -0.205 31.634 31.823 0.026 0.000 1.093 97 V HN 0.719 nan 8.190 nan 0.000 0.477 98 K N -0.474 119.941 120.400 0.024 0.000 2.296 98 K HA -0.001 4.320 4.320 0.001 0.000 0.200 98 K C 1.707 178.321 176.600 0.023 0.000 1.048 98 K CA 1.535 57.834 56.287 0.021 0.000 0.966 98 K CB -0.282 32.229 32.500 0.018 0.000 0.754 98 K HN 0.815 nan 8.250 nan 0.000 0.466 99 E N 0.576 120.792 120.200 0.027 0.000 2.465 99 E HA 0.126 4.476 4.350 0.001 0.000 0.191 99 E C -0.038 176.582 176.600 0.032 0.000 1.053 99 E CA -0.226 56.192 56.400 0.029 0.000 0.869 99 E CB 0.105 29.825 29.700 0.034 0.000 0.977 99 E HN 0.179 nan 8.360 nan 0.000 0.483 100 I N 4.422 125.011 120.570 0.032 0.000 2.587 100 I HA 0.029 4.200 4.170 0.001 0.000 0.284 100 I C -1.703 174.431 176.117 0.030 0.000 1.134 100 I CA -1.521 59.798 61.300 0.033 0.000 1.410 100 I CB 0.202 38.222 38.000 0.033 0.000 1.392 100 I HN -0.087 nan 8.210 nan 0.000 0.545 101 P HA 0.207 nan 4.420 nan 0.000 0.276 101 P C -0.825 176.494 177.300 0.032 0.000 1.252 101 P CA -0.667 62.451 63.100 0.030 0.000 0.802 101 P CB 0.878 32.597 31.700 0.033 0.000 1.035 102 R N 0.717 121.232 120.500 0.025 0.000 2.255 102 R HA 0.413 4.753 4.340 0.001 0.000 0.326 102 R C -0.719 175.595 176.300 0.023 0.000 0.986 102 R CA -0.716 55.397 56.100 0.021 0.000 0.847 102 R CB 0.796 31.100 30.300 0.006 0.000 1.111 102 R HN 0.279 nan 8.270 nan 0.000 0.452 103 V N 5.021 124.961 119.914 0.044 0.000 2.465 103 V HA 0.253 4.374 4.120 0.001 0.000 0.279 103 V C 0.810 176.879 176.094 -0.042 0.000 1.045 103 V CA -0.576 61.762 62.300 0.063 0.000 0.938 103 V CB 1.170 33.103 31.823 0.184 0.000 0.986 103 V HN 0.877 nan 8.190 nan 0.000 0.467 104 R N 3.882 124.285 120.500 -0.162 0.000 3.127 104 R HA -0.226 4.114 4.340 0.001 0.000 0.247 104 R C 0.981 177.140 176.300 -0.234 0.000 0.896 104 R CA 0.900 56.773 56.100 -0.379 0.000 0.624 104 R CB -1.054 28.708 30.300 -0.898 0.000 1.154 104 R HN 0.923 nan 8.270 nan 0.000 0.474 105 R N -2.187 118.230 120.500 -0.140 0.000 3.997 105 R HA -0.277 4.063 4.340 0.001 0.000 0.431 105 R C 1.105 177.367 176.300 -0.063 0.000 1.066 105 R CA 1.844 57.887 56.100 -0.094 0.000 1.382 105 R CB -1.665 28.569 30.300 -0.110 0.000 1.978 105 R HN 1.083 nan 8.270 nan 0.000 0.550 106 G N -0.713 108.054 108.800 -0.054 0.000 2.183 106 G HA2 -0.175 3.785 3.960 0.001 0.000 0.168 106 G HA3 -0.175 3.785 3.960 0.001 0.000 0.168 106 G C 0.107 175.003 174.900 -0.007 0.000 1.008 106 G CA -0.053 45.037 45.100 -0.017 0.000 0.677 106 G HN 0.153 nan 8.290 nan 0.000 0.498 107 L N 0.794 121.993 121.223 -0.041 0.000 3.209 107 L HA 0.646 4.987 4.340 0.001 0.000 0.279 107 L C 0.872 177.759 176.870 0.029 0.000 1.301 107 L CA 0.173 55.001 54.840 -0.020 0.000 1.004 107 L CB 0.695 42.702 42.059 -0.087 0.000 1.402 107 L HN 0.421 nan 8.230 nan 0.000 0.577 108 G N 0.812 109.677 108.800 0.109 0.000 2.646 108 G HA2 0.614 4.574 3.960 0.001 0.000 0.291 108 G HA3 0.614 4.574 3.960 0.001 0.000 0.291 108 G C -1.450 173.597 174.900 0.245 0.000 1.445 108 G CA -0.551 44.731 45.100 0.303 0.000 0.814 108 G HN 0.070 nan 8.290 nan 0.000 0.495 109 I N -1.292 119.413 120.570 0.224 0.000 2.648 109 I HA 0.908 5.079 4.170 0.001 0.000 0.304 109 I C 0.153 176.316 176.117 0.076 0.000 1.009 109 I CA -1.251 60.123 61.300 0.122 0.000 1.114 109 I CB 2.275 40.330 38.000 0.090 0.000 1.293 109 I HN 0.718 nan 8.210 nan 0.000 0.449 110 A N 6.191 129.044 122.820 0.055 0.000 2.306 110 A HA 0.826 5.147 4.320 0.001 0.000 0.330 110 A C -0.525 177.054 177.584 -0.008 0.000 1.146 110 A CA -0.742 51.308 52.037 0.022 0.000 0.827 110 A CB 0.925 19.946 19.000 0.034 0.000 1.178 110 A HN 0.738 nan 8.150 nan 0.000 0.490 111 I N 2.968 123.514 120.570 -0.041 0.000 2.382 111 I HA 0.244 4.414 4.170 0.001 0.000 0.286 111 I C -0.812 175.289 176.117 -0.028 0.000 1.002 111 I CA -0.544 60.727 61.300 -0.048 0.000 1.135 111 I CB 1.250 39.188 38.000 -0.104 0.000 1.288 111 I HN 0.373 nan 8.210 nan 0.000 0.448 112 L N 3.959 125.186 121.223 0.007 0.000 2.399 112 L HA 0.447 4.787 4.340 0.001 0.000 0.265 112 L C 0.406 177.322 176.870 0.077 0.000 1.089 112 L CA -0.193 54.669 54.840 0.038 0.000 0.802 112 L CB 1.533 43.621 42.059 0.048 0.000 1.180 112 L HN 0.514 nan 8.230 nan 0.000 0.454 113 S N 0.696 116.469 115.700 0.122 0.000 2.449 113 S HA 0.744 5.215 4.470 0.001 0.000 0.310 113 S C -0.217 174.459 174.600 0.126 0.000 1.096 113 S CA -0.311 58.004 58.200 0.190 0.000 1.095 113 S CB 0.702 64.069 63.200 0.279 0.000 1.007 113 S HN 0.852 nan 8.310 nan 0.000 0.474 114 T N 0.737 115.353 114.554 0.104 0.000 2.778 114 T HA 0.439 4.789 4.350 0.001 0.000 0.293 114 T C 1.332 176.065 174.700 0.056 0.000 1.144 114 T CA -0.052 62.093 62.100 0.076 0.000 1.010 114 T CB 0.662 69.569 68.868 0.065 0.000 1.325 114 T HN 0.514 nan 8.240 nan 0.000 0.515 115 S N 0.449 116.174 115.700 0.042 0.000 2.370 115 S HA -0.095 4.376 4.470 0.001 0.000 0.226 115 S C 1.388 176.006 174.600 0.029 0.000 1.033 115 S CA 0.826 59.042 58.200 0.027 0.000 1.011 115 S CB -0.751 62.461 63.200 0.020 0.000 0.852 115 S HN 0.727 nan 8.310 nan 0.000 0.457 116 K N 2.166 122.587 120.400 0.035 0.000 2.589 116 K HA 0.347 4.667 4.320 0.001 0.000 0.204 116 K C 0.963 177.590 176.600 0.045 0.000 1.029 116 K CA 0.256 56.564 56.287 0.036 0.000 1.177 116 K CB -0.465 32.055 32.500 0.034 0.000 0.902 116 K HN 0.561 nan 8.250 nan 0.000 0.501 117 G N 0.017 108.849 108.800 0.055 0.000 2.548 117 G HA2 -0.234 3.726 3.960 0.001 0.000 0.208 117 G HA3 -0.234 3.726 3.960 0.001 0.000 0.208 117 G C -0.817 174.141 174.900 0.096 0.000 1.308 117 G CA -0.780 44.363 45.100 0.072 0.000 0.924 117 G HN -0.003 nan 8.290 nan 0.000 0.540 118 V N 1.122 121.098 119.914 0.103 0.000 2.370 118 V HA 0.724 4.845 4.120 0.001 0.000 0.279 118 V C 0.632 176.759 176.094 0.055 0.000 1.029 118 V CA -0.406 61.956 62.300 0.102 0.000 0.870 118 V CB 0.927 32.813 31.823 0.105 0.000 0.984 118 V HN 0.714 nan 8.190 nan 0.000 0.451 119 L N 3.840 125.091 121.223 0.046 0.000 2.409 119 L HA 0.602 4.942 4.340 0.001 0.000 0.262 119 L C 0.431 177.317 176.870 0.027 0.000 0.992 119 L CA -0.602 54.261 54.840 0.038 0.000 0.817 119 L CB 2.791 44.876 42.059 0.043 0.000 1.350 119 L HN 0.753 nan 8.230 nan 0.000 0.411 120 T N -3.425 111.147 114.554 0.030 0.000 2.868 120 T HA 0.051 4.401 4.350 0.001 0.000 0.292 120 T C 1.017 175.739 174.700 0.036 0.000 1.028 120 T CA -0.379 61.739 62.100 0.030 0.000 1.059 120 T CB 0.959 69.854 68.868 0.046 0.000 0.991 120 T HN 0.745 nan 8.240 nan 0.000 0.531 121 D N 1.860 122.283 120.400 0.037 0.000 2.158 121 D HA -0.243 4.397 4.640 0.001 0.000 0.197 121 D C 1.780 178.104 176.300 0.039 0.000 0.995 121 D CA 1.369 55.392 54.000 0.039 0.000 0.846 121 D CB -0.303 40.522 40.800 0.042 0.000 0.941 121 D HN 0.694 nan 8.370 nan 0.000 0.456 122 R N 0.227 120.752 120.500 0.042 0.000 2.119 122 R HA 0.037 4.378 4.340 0.001 0.000 0.222 122 R C 2.476 178.797 176.300 0.035 0.000 1.088 122 R CA 1.037 57.160 56.100 0.038 0.000 0.984 122 R CB -0.200 30.124 30.300 0.040 0.000 0.884 122 R HN 0.348 nan 8.270 nan 0.000 0.447 123 E N 0.848 121.071 120.200 0.038 0.000 2.047 123 E HA -0.165 4.186 4.350 0.001 0.000 0.191 123 E C 1.945 178.565 176.600 0.034 0.000 0.987 123 E CA 1.154 57.575 56.400 0.036 0.000 0.799 123 E CB -0.022 29.702 29.700 0.039 0.000 0.752 123 E HN 0.360 nan 8.360 nan 0.000 0.449 124 A N 1.169 124.010 122.820 0.036 0.000 1.902 124 A HA -0.182 4.138 4.320 0.001 0.000 0.217 124 A C 2.127 179.730 177.584 0.032 0.000 1.181 124 A CA 1.463 53.521 52.037 0.036 0.000 0.623 124 A CB -0.447 18.577 19.000 0.039 0.000 0.818 124 A HN 0.174 nan 8.150 nan 0.000 0.443 125 R N -0.632 119.886 120.500 0.031 0.000 2.092 125 R HA -0.096 4.244 4.340 0.001 0.000 0.231 125 R C 2.337 178.652 176.300 0.025 0.000 1.119 125 R CA 1.576 57.692 56.100 0.027 0.000 0.970 125 R CB -0.240 30.076 30.300 0.026 0.000 0.864 125 R HN 0.577 nan 8.270 nan 0.000 0.440 126 K N 1.068 121.483 120.400 0.025 0.000 2.025 126 K HA -0.043 4.278 4.320 0.001 0.000 0.207 126 K C 1.784 178.397 176.600 0.022 0.000 1.049 126 K CA 0.980 57.281 56.287 0.023 0.000 0.933 126 K CB 0.030 32.545 32.500 0.024 0.000 0.714 126 K HN 0.097 nan 8.250 nan 0.000 0.438 127 L N 0.390 121.628 121.223 0.025 0.000 2.622 127 L HA 0.019 4.360 4.340 0.001 0.000 0.233 127 L C 1.024 177.907 176.870 0.023 0.000 1.156 127 L CA 0.629 55.483 54.840 0.024 0.000 0.866 127 L CB -0.373 41.702 42.059 0.027 0.000 0.980 127 L HN 0.638 nan 8.230 nan 0.000 0.448 128 G N 0.362 109.176 108.800 0.023 0.000 2.180 128 G HA2 -0.290 3.671 3.960 0.001 0.000 0.263 128 G HA3 -0.290 3.671 3.960 0.001 0.000 0.263 128 G C 0.430 175.345 174.900 0.024 0.000 0.989 128 G CA 0.500 45.613 45.100 0.022 0.000 0.692 128 G HN 0.273 nan 8.290 nan 0.000 0.526 129 V N -1.459 118.472 119.914 0.029 0.000 3.083 129 V HA 0.893 5.013 4.120 0.001 0.000 0.306 129 V C 1.068 177.185 176.094 0.038 0.000 1.077 129 V CA -0.230 62.090 62.300 0.032 0.000 1.073 129 V CB 1.493 33.338 31.823 0.036 0.000 1.081 129 V HN 1.016 nan 8.190 nan 0.000 0.474 130 G N -0.796 108.030 108.800 0.043 0.000 2.600 130 G HA2 0.862 4.822 3.960 0.001 0.000 0.303 130 G HA3 0.862 4.822 3.960 0.001 0.000 0.303 130 G C -0.379 174.564 174.900 0.071 0.000 1.253 130 G CA -0.323 44.810 45.100 0.055 0.000 0.974 130 G HN 1.401 nan 8.290 nan 0.000 0.483 131 G N -1.249 107.610 108.800 0.098 0.000 2.428 131 G HA2 0.472 4.432 3.960 0.001 0.000 0.305 131 G HA3 0.472 4.432 3.960 0.001 0.000 0.305 131 G C -1.480 173.518 174.900 0.163 0.000 1.260 131 G CA -0.597 44.581 45.100 0.129 0.000 0.853 131 G HN 0.672 nan 8.290 nan 0.000 0.480 132 E N -0.223 120.060 120.200 0.137 0.000 2.249 132 E HA 0.420 4.770 4.350 0.001 0.000 0.280 132 E C -0.561 176.015 176.600 -0.039 0.000 1.016 132 E CA -0.571 55.819 56.400 -0.017 0.000 0.830 132 E CB 1.311 30.973 29.700 -0.063 0.000 1.081 132 E HN 0.319 nan 8.360 nan 0.000 0.395 133 L N 6.909 128.078 121.223 -0.090 0.000 2.356 133 L HA 0.062 4.402 4.340 0.001 0.000 0.282 133 L C 1.234 178.066 176.870 -0.064 0.000 1.132 133 L CA -0.599 54.210 54.840 -0.052 0.000 0.923 133 L CB 0.271 42.306 42.059 -0.041 0.000 1.278 133 L HN 0.754 nan 8.230 nan 0.000 0.436 134 I N 2.031 122.574 120.570 -0.045 0.000 2.076 134 I HA -0.188 3.982 4.170 0.001 0.000 0.237 134 I C 1.043 177.105 176.117 -0.092 0.000 1.059 134 I CA 1.046 62.310 61.300 -0.060 0.000 1.317 134 I CB -0.937 37.013 38.000 -0.084 0.000 1.037 134 I HN 0.644 nan 8.210 nan 0.000 0.398 135 C N -0.390 118.848 119.300 -0.103 0.000 3.306 135 C HA 0.671 5.131 4.460 0.001 0.000 0.335 135 C C -0.732 174.192 174.990 -0.109 0.000 1.382 135 C CA -1.023 57.919 59.018 -0.128 0.000 1.254 135 C CB 1.504 29.135 27.740 -0.182 0.000 1.555 135 C HN 0.576 nan 8.230 nan 0.000 0.463 136 E N 0.626 120.755 120.200 -0.119 0.000 2.238 136 E HA 0.791 5.142 4.350 0.001 0.000 0.267 136 E C -1.439 175.043 176.600 -0.197 0.000 0.887 136 E CA -0.829 55.538 56.400 -0.055 0.000 0.769 136 E CB 2.343 32.105 29.700 0.102 0.000 1.187 136 E HN 1.430 nan 8.360 nan 0.000 0.416 137 V N 4.634 124.440 119.914 -0.181 0.000 2.817 137 V HA 0.675 4.795 4.120 0.001 0.000 0.303 137 V C -1.828 174.193 176.094 -0.121 0.000 1.151 137 V CA -0.316 61.752 62.300 -0.387 0.000 0.929 137 V CB 1.174 32.613 31.823 -0.639 0.000 1.030 137 V HN 0.905 nan 8.190 nan 0.000 0.427 138 W N 0.000 121.325 121.300 0.041 0.000 2.388 138 W HA 0.000 4.660 4.660 0.001 0.000 0.303 138 W CA 0.000 57.509 57.345 0.273 0.000 1.226 138 W CB 0.000 29.563 29.460 0.172 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535