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 1h0s_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELIVNVINGP NLGRLGRRXX XXXXGTTHDE LVALIEREAA ELGLKAVVRQ DATA SEQUENCE SDSEAQLLDW IHQAADAAEP VILNAGGLTH TSVALRDACA ELSAPLIEVH DATA SEQUENCE ISNVHAREEF RRHSYLSPIA TGVIVGLGIQ GYLLALRYLA EHV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 2 E CB 0.000 29.703 29.700 0.004 0.000 0.812 3 L N 2.154 123.375 121.223 -0.003 0.000 2.109 3 L HA 0.166 4.506 4.340 0.000 0.000 0.207 3 L C 1.097 177.964 176.870 -0.006 0.000 1.086 3 L CA 1.286 56.123 54.840 -0.005 0.000 0.760 3 L CB -0.155 41.899 42.059 -0.007 0.000 0.910 3 L HN 0.472 nan 8.230 nan 0.000 0.437 4 I N -0.236 120.332 120.570 -0.004 0.000 2.395 4 I HA 0.183 4.353 4.170 0.000 0.000 0.289 4 I C -0.652 175.462 176.117 -0.005 0.000 1.023 4 I CA -0.310 60.985 61.300 -0.008 0.000 1.350 4 I CB 1.064 39.058 38.000 -0.009 0.000 1.409 4 I HN -0.328 nan 8.210 nan 0.000 0.507 5 V N 6.168 126.075 119.914 -0.011 0.000 2.588 5 V HA 0.314 4.434 4.120 0.000 0.000 0.304 5 V C -0.171 175.906 176.094 -0.027 0.000 1.042 5 V CA -0.941 61.353 62.300 -0.008 0.000 0.877 5 V CB 1.867 33.689 31.823 -0.000 0.000 0.996 5 V HN 0.639 nan 8.190 nan 0.000 0.425 6 N N 2.872 121.556 118.700 -0.027 0.000 2.444 6 N HA 0.434 5.174 4.740 0.000 0.000 0.271 6 N C -0.820 174.662 175.510 -0.048 0.000 1.069 6 N CA -0.173 52.845 53.050 -0.053 0.000 0.965 6 N CB 2.252 40.714 38.487 -0.043 0.000 1.092 6 N HN 0.404 nan 8.380 nan 0.000 0.476 7 V N 4.227 124.096 119.914 -0.074 0.000 2.378 7 V HA 0.455 4.575 4.120 0.000 0.000 0.288 7 V C 0.216 176.270 176.094 -0.067 0.000 1.016 7 V CA -0.589 61.678 62.300 -0.055 0.000 0.840 7 V CB 1.009 32.799 31.823 -0.055 0.000 0.994 7 V HN 0.494 nan 8.190 nan 0.000 0.431 8 I N 5.009 125.564 120.570 -0.025 0.000 2.418 8 I HA 0.463 4.633 4.170 0.000 0.000 0.287 8 I C -0.476 175.678 176.117 0.061 0.000 1.008 8 I CA -0.411 60.899 61.300 0.016 0.000 1.104 8 I CB 1.748 39.797 38.000 0.082 0.000 1.264 8 I HN 0.510 nan 8.210 nan 0.000 0.438 9 N N 4.448 123.209 118.700 0.101 0.000 2.400 9 N HA 0.485 5.225 4.740 0.000 0.000 0.288 9 N C 0.082 175.663 175.510 0.119 0.000 1.024 9 N CA -0.200 52.917 53.050 0.113 0.000 0.894 9 N CB 2.412 41.006 38.487 0.178 0.000 1.173 9 N HN 0.750 nan 8.380 nan 0.000 0.487 10 G N 1.277 110.130 108.800 0.089 0.000 2.641 10 G HA2 0.411 4.371 3.960 0.000 0.000 0.239 10 G HA3 0.411 4.371 3.960 0.000 0.000 0.239 10 G C -2.611 172.320 174.900 0.052 0.000 1.402 10 G CA -1.194 43.950 45.100 0.073 0.000 1.046 10 G HN 0.279 nan 8.290 nan 0.000 0.565 11 P HA 0.060 nan 4.420 nan 0.000 0.264 11 P C 0.016 177.340 177.300 0.039 0.000 1.183 11 P CA 0.492 63.610 63.100 0.030 0.000 0.763 11 P CB 0.387 32.103 31.700 0.027 0.000 0.807 12 N N 0.495 119.210 118.700 0.025 0.000 2.972 12 N HA -0.171 4.569 4.740 0.000 0.000 0.225 12 N C 0.701 176.231 175.510 0.035 0.000 0.883 12 N CA 0.838 53.906 53.050 0.030 0.000 1.010 12 N CB -1.647 36.866 38.487 0.044 0.000 1.052 12 N HN 0.327 nan 8.380 nan 0.000 0.598 13 L N 0.557 121.800 121.223 0.034 0.000 2.395 13 L HA 0.073 4.413 4.340 0.000 0.000 0.218 13 L C 2.401 179.282 176.870 0.018 0.000 1.130 13 L CA 1.352 56.229 54.840 0.062 0.000 0.826 13 L CB -0.194 41.927 42.059 0.102 0.000 0.941 13 L HN 0.298 nan 8.230 nan 0.000 0.451 14 G N -0.470 108.280 108.800 -0.083 0.000 2.559 14 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 14 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 14 G C 1.578 176.480 174.900 0.003 0.000 1.126 14 G CA 0.065 45.099 45.100 -0.110 0.000 0.778 14 G HN 0.172 nan 8.290 nan 0.000 0.543 15 R N -0.244 120.271 120.500 0.025 0.000 2.317 15 R HA 0.246 4.586 4.340 0.000 0.000 0.208 15 R C 0.603 176.933 176.300 0.050 0.000 0.914 15 R CA -0.418 55.703 56.100 0.035 0.000 1.060 15 R CB -0.400 29.916 30.300 0.028 0.000 1.015 15 R HN 0.314 nan 8.270 nan 0.000 0.498 16 L N 0.741 122.008 121.223 0.074 0.000 2.578 16 L HA -0.053 4.287 4.340 0.000 0.000 0.279 16 L C 1.313 178.216 176.870 0.056 0.000 1.227 16 L CA 1.252 56.135 54.840 0.072 0.000 0.900 16 L CB 0.182 42.300 42.059 0.099 0.000 1.144 16 L HN 0.517 nan 8.230 nan 0.000 0.496 17 G N 2.895 111.719 108.800 0.040 0.000 2.157 17 G HA2 -0.268 3.692 3.960 0.000 0.000 0.239 17 G HA3 -0.268 3.692 3.960 0.000 0.000 0.239 17 G C 0.604 175.520 174.900 0.026 0.000 0.982 17 G CA 0.406 45.525 45.100 0.030 0.000 0.650 17 G HN 0.717 nan 8.290 nan 0.000 0.527 18 R N -0.970 119.546 120.500 0.027 0.000 2.591 18 R HA 0.399 4.739 4.340 0.000 0.000 0.288 18 R C 1.214 177.527 176.300 0.022 0.000 0.947 18 R CA -0.285 55.828 56.100 0.022 0.000 1.085 18 R CB 0.153 30.465 30.300 0.020 0.000 1.618 18 R HN 0.336 nan 8.270 nan 0.000 0.524 27 T N 3.207 117.767 114.554 0.009 0.000 2.853 27 T HA 0.462 4.812 4.350 0.000 0.000 0.298 27 T C 0.864 175.573 174.700 0.014 0.000 0.978 27 T CA 0.807 62.910 62.100 0.005 0.000 1.152 27 T CB 1.053 69.918 68.868 -0.004 0.000 0.914 27 T HN 0.619 nan 8.240 nan 0.000 0.539 28 T N 0.625 115.189 114.554 0.016 0.000 2.816 28 T HA 0.165 4.515 4.350 0.000 0.000 0.282 28 T C 1.323 176.050 174.700 0.044 0.000 0.993 28 T CA -0.718 61.407 62.100 0.041 0.000 0.994 28 T CB 0.762 69.655 68.868 0.041 0.000 1.025 28 T HN 0.664 nan 8.240 nan 0.000 0.529 29 H N 0.504 119.579 119.070 0.008 0.000 2.353 29 H HA -0.113 4.442 4.556 -0.000 0.000 0.300 29 H C 1.334 176.661 175.328 -0.001 0.000 1.090 29 H CA 2.305 58.356 56.048 0.006 0.000 1.327 29 H CB -0.182 29.587 29.762 0.013 0.000 1.383 29 H HN 0.692 nan 8.280 nan 0.000 0.508 30 D N 0.376 120.820 120.400 0.072 0.000 2.133 30 D HA -0.163 4.477 4.640 0.000 0.000 0.195 30 D C 2.236 178.507 176.300 -0.048 0.000 0.997 30 D CA 1.375 55.385 54.000 0.017 0.000 0.840 30 D CB -0.256 40.567 40.800 0.038 0.000 0.947 30 D HN 0.431 nan 8.370 nan 0.000 0.452 31 E N 0.130 120.305 120.200 -0.042 0.000 2.072 31 E HA -0.115 4.235 4.350 0.000 0.000 0.191 31 E C 1.935 178.483 176.600 -0.087 0.000 0.985 31 E CA 0.356 56.727 56.400 -0.049 0.000 0.801 31 E CB -0.365 29.319 29.700 -0.026 0.000 0.750 31 E HN 0.185 nan 8.360 nan 0.000 0.452 32 L N -0.208 120.932 121.223 -0.139 0.000 2.012 32 L HA -0.136 4.204 4.340 0.000 0.000 0.210 32 L C 2.197 178.944 176.870 -0.205 0.000 1.073 32 L CA 1.590 56.320 54.840 -0.183 0.000 0.748 32 L CB -0.799 41.102 42.059 -0.262 0.000 0.891 32 L HN 0.104 nan 8.230 nan 0.000 0.431 33 V N 0.452 120.210 119.914 -0.260 0.000 2.282 33 V HA -0.368 3.752 4.120 0.000 0.000 0.249 33 V C 2.865 178.896 176.094 -0.105 0.000 1.057 33 V CA 1.921 64.114 62.300 -0.179 0.000 1.032 33 V CB -1.607 30.137 31.823 -0.133 0.000 0.645 33 V HN 0.661 nan 8.190 nan 0.000 0.447 34 A N -0.349 122.423 122.820 -0.081 0.000 1.883 34 A HA -0.202 4.118 4.320 0.000 0.000 0.217 34 A C 2.231 179.784 177.584 -0.051 0.000 1.186 34 A CA 2.107 54.112 52.037 -0.054 0.000 0.624 34 A CB -0.612 18.365 19.000 -0.039 0.000 0.822 34 A HN 0.512 nan 8.150 nan 0.000 0.444 35 L N -0.707 120.482 121.223 -0.057 0.000 2.017 35 L HA -0.199 4.141 4.340 0.000 0.000 0.208 35 L C 2.530 179.371 176.870 -0.047 0.000 1.073 35 L CA 1.417 56.229 54.840 -0.047 0.000 0.745 35 L CB -0.503 41.528 42.059 -0.047 0.000 0.894 35 L HN 0.391 nan 8.230 nan 0.000 0.432 36 I N -0.449 120.081 120.570 -0.066 0.000 2.179 36 I HA -0.279 3.891 4.170 0.000 0.000 0.242 36 I C 2.481 178.570 176.117 -0.047 0.000 1.088 36 I CA 1.339 62.603 61.300 -0.061 0.000 1.357 36 I CB -0.289 37.657 38.000 -0.090 0.000 1.051 36 I HN 0.287 nan 8.210 nan 0.000 0.409 37 E N 0.406 120.576 120.200 -0.050 0.000 2.085 37 E HA -0.279 4.071 4.350 0.000 0.000 0.194 37 E C 2.303 178.885 176.600 -0.029 0.000 0.994 37 E CA 1.140 57.516 56.400 -0.040 0.000 0.801 37 E CB -0.143 29.533 29.700 -0.040 0.000 0.743 37 E HN 0.338 nan 8.360 nan 0.000 0.453 38 R N 0.910 121.394 120.500 -0.028 0.000 2.081 38 R HA -0.201 4.139 4.340 0.000 0.000 0.235 38 R C 2.217 178.507 176.300 -0.017 0.000 1.131 38 R CA 1.722 57.809 56.100 -0.021 0.000 0.960 38 R CB -0.005 30.282 30.300 -0.020 0.000 0.856 38 R HN 0.006 nan 8.270 nan 0.000 0.436 39 E N 0.112 120.301 120.200 -0.018 0.000 2.106 39 E HA -0.105 4.245 4.350 0.000 0.000 0.192 39 E C 1.674 178.268 176.600 -0.010 0.000 0.984 39 E CA 1.461 57.854 56.400 -0.012 0.000 0.806 39 E CB -0.126 29.567 29.700 -0.010 0.000 0.750 39 E HN 0.433 nan 8.360 nan 0.000 0.458 40 A N 0.893 123.705 122.820 -0.015 0.000 1.902 40 A HA -0.096 4.224 4.320 0.000 0.000 0.217 40 A C 2.455 180.032 177.584 -0.012 0.000 1.181 40 A CA 2.075 54.105 52.037 -0.013 0.000 0.623 40 A CB -1.100 17.889 19.000 -0.019 0.000 0.818 40 A HN 0.401 nan 8.150 nan 0.000 0.443 41 A N -0.559 122.253 122.820 -0.014 0.000 1.902 41 A HA -0.197 4.123 4.320 0.000 0.000 0.217 41 A C 1.961 179.539 177.584 -0.010 0.000 1.181 41 A CA 1.841 53.871 52.037 -0.012 0.000 0.623 41 A CB -0.577 18.415 19.000 -0.013 0.000 0.818 41 A HN 0.632 nan 8.150 nan 0.000 0.443 42 E N -0.550 119.645 120.200 -0.009 0.000 2.160 42 E HA -0.134 4.216 4.350 0.000 0.000 0.195 42 E C 1.516 178.112 176.600 -0.006 0.000 0.991 42 E CA 1.027 57.423 56.400 -0.007 0.000 0.810 42 E CB -0.155 29.541 29.700 -0.006 0.000 0.742 42 E HN 0.645 nan 8.360 nan 0.000 0.466 43 L N -1.161 120.058 121.223 -0.006 0.000 2.592 43 L HA 0.189 4.529 4.340 0.000 0.000 0.227 43 L C 1.255 178.121 176.870 -0.007 0.000 1.127 43 L CA 0.328 55.165 54.840 -0.005 0.000 0.884 43 L CB 0.396 42.455 42.059 -0.001 0.000 1.065 43 L HN 0.313 nan 8.230 nan 0.000 0.457 44 G N 0.510 109.305 108.800 -0.008 0.000 2.137 44 G HA2 -0.249 3.711 3.960 0.000 0.000 0.237 44 G HA3 -0.249 3.711 3.960 0.000 0.000 0.237 44 G C 0.024 174.918 174.900 -0.009 0.000 1.002 44 G CA 0.025 45.120 45.100 -0.009 0.000 0.702 44 G HN 0.225 nan 8.290 nan 0.000 0.515 45 L N -1.070 120.148 121.223 -0.009 0.000 2.335 45 L HA 0.756 5.096 4.340 0.000 0.000 0.268 45 L C 0.473 177.336 176.870 -0.013 0.000 1.016 45 L CA -1.160 53.674 54.840 -0.009 0.000 0.805 45 L CB 1.798 43.853 42.059 -0.006 0.000 1.311 45 L HN 0.067 nan 8.230 nan 0.000 0.456 46 K N 0.916 121.307 120.400 -0.014 0.000 2.413 46 K HA 0.675 4.995 4.320 0.000 0.000 0.257 46 K C -1.271 175.313 176.600 -0.026 0.000 0.946 46 K CA -0.469 55.806 56.287 -0.020 0.000 0.823 46 K CB 1.777 34.265 32.500 -0.019 0.000 1.109 46 K HN 0.681 nan 8.250 nan 0.000 0.427 47 A N 3.457 126.257 122.820 -0.033 0.000 2.290 47 A HA 0.496 4.816 4.320 0.000 0.000 0.310 47 A C -0.796 176.752 177.584 -0.059 0.000 1.202 47 A CA -0.648 51.363 52.037 -0.043 0.000 0.837 47 A CB 1.136 20.110 19.000 -0.044 0.000 1.139 47 A HN 0.452 nan 8.150 nan 0.000 0.509 48 V N 4.029 123.898 119.914 -0.076 0.000 2.313 48 V HA 0.326 4.446 4.120 0.000 0.000 0.278 48 V C -0.336 175.671 176.094 -0.146 0.000 1.017 48 V CA -0.405 61.830 62.300 -0.109 0.000 0.823 48 V CB 1.040 32.792 31.823 -0.118 0.000 1.010 48 V HN 0.614 nan 8.190 nan 0.000 0.443 49 V N 6.489 126.318 119.914 -0.141 0.000 2.398 49 V HA 0.620 4.740 4.120 0.000 0.000 0.286 49 V C 0.123 176.109 176.094 -0.181 0.000 1.026 49 V CA -0.661 61.559 62.300 -0.133 0.000 0.868 49 V CB 1.537 33.306 31.823 -0.091 0.000 0.982 49 V HN 0.810 nan 8.190 nan 0.000 0.443 50 R N 3.506 123.844 120.500 -0.270 0.000 2.744 50 R HA 0.638 4.978 4.340 0.000 0.000 0.279 50 R C -1.335 174.852 176.300 -0.190 0.000 0.977 50 R CA -0.837 54.969 56.100 -0.489 0.000 0.906 50 R CB 2.754 32.221 30.300 -1.388 0.000 1.197 50 R HN 0.624 nan 8.270 nan 0.000 0.463 51 Q N 1.504 121.288 119.800 -0.027 0.000 2.331 51 Q HA 0.453 4.793 4.340 0.000 0.000 0.272 51 Q C -1.718 174.438 176.000 0.261 0.000 1.062 51 Q CA -0.229 55.618 55.803 0.073 0.000 0.806 51 Q CB 2.726 31.264 28.738 -0.333 0.000 1.312 51 Q HN 0.645 nan 8.270 nan 0.000 0.431 52 S N 2.136 117.983 115.700 0.246 0.000 2.541 52 S HA 0.386 4.856 4.470 0.000 0.000 0.271 52 S C -0.815 173.803 174.600 0.029 0.000 1.133 52 S CA -0.439 57.830 58.200 0.115 0.000 0.876 52 S CB 1.155 64.342 63.200 -0.020 0.000 1.105 52 S HN 0.591 nan 8.310 nan 0.000 0.470 53 D N 1.527 121.922 120.400 -0.008 0.000 2.339 53 D HA 0.158 4.798 4.640 0.000 0.000 0.217 53 D C 0.208 176.485 176.300 -0.039 0.000 1.050 53 D CA 0.485 54.475 54.000 -0.016 0.000 0.856 53 D CB 0.523 41.314 40.800 -0.014 0.000 0.922 53 D HN 0.300 nan 8.370 nan 0.000 0.518 54 S N 0.516 116.171 115.700 -0.074 0.000 2.422 54 S HA 0.079 4.549 4.470 0.000 0.000 0.298 54 S C 1.146 175.667 174.600 -0.130 0.000 1.118 54 S CA -0.630 57.507 58.200 -0.106 0.000 1.083 54 S CB 1.487 64.602 63.200 -0.142 0.000 0.971 54 S HN 0.077 nan 8.310 nan 0.000 0.478 55 E N 4.730 124.871 120.200 -0.098 0.000 2.070 55 E HA -0.193 4.157 4.350 0.000 0.000 0.197 55 E C 1.933 178.445 176.600 -0.147 0.000 1.004 55 E CA 1.523 57.863 56.400 -0.100 0.000 0.805 55 E CB -0.289 29.369 29.700 -0.070 0.000 0.744 55 E HN 0.864 nan 8.360 nan 0.000 0.451 56 A N 0.661 123.392 122.820 -0.149 0.000 1.940 56 A HA -0.267 4.053 4.320 0.000 0.000 0.219 56 A C 2.125 179.540 177.584 -0.281 0.000 1.176 56 A CA 1.867 53.801 52.037 -0.172 0.000 0.631 56 A CB -0.649 18.274 19.000 -0.129 0.000 0.814 56 A HN 0.342 nan 8.150 nan 0.000 0.446 57 Q N 0.032 119.614 119.800 -0.363 0.000 2.079 57 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 57 Q C 1.839 177.350 176.000 -0.816 0.000 0.974 57 Q CA 1.699 57.109 55.803 -0.655 0.000 0.840 57 Q CB -0.539 27.761 28.738 -0.731 0.000 0.898 57 Q HN 0.658 nan 8.270 nan 0.000 0.430 58 L N -0.316 120.621 121.223 -0.477 0.000 2.042 58 L HA -0.202 4.138 4.340 0.000 0.000 0.210 58 L C 2.380 179.125 176.870 -0.207 0.000 1.076 58 L CA 1.083 55.799 54.840 -0.207 0.000 0.749 58 L CB -0.638 41.387 42.059 -0.057 0.000 0.893 58 L HN 0.260 nan 8.230 nan 0.000 0.432 59 L N -0.254 120.794 121.223 -0.291 0.000 2.042 59 L HA -0.276 4.064 4.340 0.000 0.000 0.210 59 L C 2.284 178.689 176.870 -0.776 0.000 1.076 59 L CA 1.615 56.181 54.840 -0.457 0.000 0.749 59 L CB -0.616 41.228 42.059 -0.359 0.000 0.893 59 L HN 0.321 nan 8.230 nan 0.000 0.432 60 D N -0.763 119.324 120.400 -0.520 0.000 2.117 60 D HA -0.215 4.425 4.640 0.000 0.000 0.197 60 D C 2.007 178.246 176.300 -0.102 0.000 0.987 60 D CA 1.126 54.933 54.000 -0.322 0.000 0.829 60 D CB -0.019 40.630 40.800 -0.252 0.000 0.961 60 D HN 0.196 nan 8.370 nan 0.000 0.460 61 W N 0.640 121.871 121.300 -0.115 0.000 2.363 61 W HA -0.078 4.583 4.660 0.000 0.000 0.296 61 W C 2.112 178.600 176.519 -0.053 0.000 1.212 61 W CA 0.180 57.489 57.345 -0.060 0.000 1.260 61 W CB -0.874 28.559 29.460 -0.046 0.000 1.131 61 W HN 0.126 nan 8.180 nan 0.000 0.530 62 I N -0.533 120.101 120.570 0.107 0.000 2.252 62 I HA -0.253 3.917 4.170 0.000 0.000 0.245 62 I C 2.071 178.259 176.117 0.118 0.000 1.102 62 I CA 1.496 62.837 61.300 0.069 0.000 1.385 62 I CB -1.627 36.378 38.000 0.008 0.000 1.064 62 I HN 0.163 nan 8.210 nan 0.000 0.414 63 H N 0.461 119.573 119.070 0.069 0.000 2.352 63 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 63 H C 2.293 177.658 175.328 0.061 0.000 1.097 63 H CA 1.236 57.313 56.048 0.048 0.000 1.311 63 H CB 0.024 29.803 29.762 0.028 0.000 1.377 63 H HN 0.438 nan 8.280 nan 0.000 0.504 64 Q N 0.380 120.303 119.800 0.206 0.000 2.084 64 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 64 Q C 2.700 178.766 176.000 0.110 0.000 0.978 64 Q CA 0.982 56.874 55.803 0.149 0.000 0.844 64 Q CB -0.059 28.779 28.738 0.166 0.000 0.898 64 Q HN 0.484 nan 8.270 nan 0.000 0.426 65 A N 1.078 123.963 122.820 0.109 0.000 1.972 65 A HA -0.113 4.207 4.320 0.000 0.000 0.219 65 A C 2.267 179.894 177.584 0.072 0.000 1.169 65 A CA 1.523 53.606 52.037 0.076 0.000 0.635 65 A CB -0.654 18.388 19.000 0.070 0.000 0.810 65 A HN 0.396 nan 8.150 nan 0.000 0.446 66 A N -0.010 122.863 122.820 0.089 0.000 1.873 66 A HA -0.158 4.162 4.320 0.000 0.000 0.215 66 A C 1.793 179.412 177.584 0.058 0.000 1.186 66 A CA 1.788 53.869 52.037 0.074 0.000 0.616 66 A CB -0.528 18.526 19.000 0.091 0.000 0.823 66 A HN 0.425 nan 8.150 nan 0.000 0.442 67 D N -0.041 120.397 120.400 0.064 0.000 2.178 67 D HA -0.004 4.636 4.640 0.000 0.000 0.202 67 D C 1.925 178.249 176.300 0.039 0.000 0.974 67 D CA 1.429 55.457 54.000 0.046 0.000 0.841 67 D CB -0.228 40.601 40.800 0.049 0.000 0.953 67 D HN 0.427 nan 8.370 nan 0.000 0.478 68 A N 0.084 122.930 122.820 0.044 0.000 2.251 68 A HA 0.447 4.767 4.320 0.000 0.000 0.209 68 A C 1.277 178.879 177.584 0.030 0.000 1.187 68 A CA 0.933 52.991 52.037 0.034 0.000 0.823 68 A CB -0.117 18.903 19.000 0.034 0.000 0.846 68 A HN 0.195 nan 8.150 nan 0.000 0.486 69 A N -0.173 122.667 122.820 0.034 0.000 2.745 69 A HA -0.189 4.131 4.320 0.000 0.000 0.296 69 A C -0.048 177.554 177.584 0.030 0.000 1.500 69 A CA 1.296 53.352 52.037 0.031 0.000 0.766 69 A CB -2.252 16.763 19.000 0.026 0.000 1.030 69 A HN 0.671 nan 8.150 nan 0.000 0.489 70 E N 0.457 120.676 120.200 0.032 0.000 2.204 70 E HA 0.538 4.888 4.350 0.000 0.000 0.276 70 E C -2.335 174.284 176.600 0.031 0.000 0.974 70 E CA -2.222 54.194 56.400 0.027 0.000 0.815 70 E CB 1.318 31.031 29.700 0.021 0.000 1.119 70 E HN 0.408 nan 8.360 nan 0.000 0.393 71 P HA 0.081 nan 4.420 nan 0.000 0.272 71 P C -0.799 176.518 177.300 0.028 0.000 1.230 71 P CA -0.257 62.865 63.100 0.036 0.000 0.788 71 P CB 0.745 32.471 31.700 0.044 0.000 0.949 72 V N 2.888 122.819 119.914 0.028 0.000 2.638 72 V HA 0.368 4.488 4.120 0.000 0.000 0.306 72 V C 0.197 176.297 176.094 0.010 0.000 1.052 72 V CA -0.541 61.770 62.300 0.018 0.000 0.885 72 V CB 1.823 33.663 31.823 0.027 0.000 0.999 72 V HN 0.368 nan 8.190 nan 0.000 0.424 73 I N 5.638 126.208 120.570 -0.000 0.000 2.312 73 I HA 0.455 4.625 4.170 0.000 0.000 0.290 73 I C -0.883 175.220 176.117 -0.024 0.000 1.008 73 I CA -0.521 60.771 61.300 -0.013 0.000 1.226 73 I CB 1.544 39.543 38.000 -0.002 0.000 1.371 73 I HN 0.372 nan 8.210 nan 0.000 0.468 74 L N 7.862 129.059 121.223 -0.043 0.000 2.376 74 L HA 0.506 4.846 4.340 0.000 0.000 0.275 74 L C -0.799 176.013 176.870 -0.096 0.000 0.987 74 L CA -0.178 54.639 54.840 -0.037 0.000 0.828 74 L CB 1.397 43.450 42.059 -0.011 0.000 1.249 74 L HN 0.451 nan 8.230 nan 0.000 0.409 75 N N 3.923 122.579 118.700 -0.075 0.000 2.621 75 N HA 0.412 5.152 4.740 0.000 0.000 0.237 75 N C 0.261 175.779 175.510 0.013 0.000 0.997 75 N CA 0.201 53.192 53.050 -0.099 0.000 0.918 75 N CB 1.716 40.168 38.487 -0.059 0.000 1.122 75 N HN 0.745 nan 8.380 nan 0.000 0.510 76 A N 2.195 125.039 122.820 0.040 0.000 2.235 76 A HA 0.396 4.716 4.320 0.000 0.000 0.208 76 A C 1.366 178.990 177.584 0.068 0.000 1.172 76 A CA 0.559 52.631 52.037 0.059 0.000 0.786 76 A CB -0.945 18.081 19.000 0.042 0.000 0.804 76 A HN 0.909 nan 8.150 nan 0.000 0.479 77 G N -0.689 108.178 108.800 0.110 0.000 2.582 77 G HA2 -0.170 3.790 3.960 0.000 0.000 0.288 77 G HA3 -0.170 3.790 3.960 0.000 0.000 0.288 77 G C 1.314 176.252 174.900 0.063 0.000 1.247 77 G CA 0.232 45.394 45.100 0.104 0.000 0.972 77 G HN 1.284 nan 8.290 nan 0.000 0.557 78 G N -0.419 108.438 108.800 0.095 0.000 2.462 78 G HA2 0.060 4.020 3.960 0.000 0.000 0.220 78 G HA3 0.060 4.020 3.960 0.000 0.000 0.220 78 G C 1.844 176.788 174.900 0.073 0.000 1.121 78 G CA 1.367 46.553 45.100 0.143 0.000 0.758 78 G HN 0.794 nan 8.290 nan 0.000 0.559 79 L N 0.664 121.902 121.223 0.025 0.000 2.362 79 L HA -0.042 4.298 4.340 0.000 0.000 0.219 79 L C 2.958 179.826 176.870 -0.004 0.000 1.134 79 L CA 0.897 55.749 54.840 0.021 0.000 0.807 79 L CB -0.723 41.344 42.059 0.013 0.000 0.927 79 L HN 0.124 nan 8.230 nan 0.000 0.447 80 T N -1.360 113.114 114.554 -0.133 0.000 2.685 80 T HA -0.219 4.131 4.350 0.000 0.000 0.268 80 T C 1.611 176.201 174.700 -0.183 0.000 1.034 80 T CA 1.540 63.497 62.100 -0.238 0.000 1.149 80 T CB -0.299 68.247 68.868 -0.537 0.000 0.860 80 T HN 0.433 nan 8.240 nan 0.000 0.449 81 H N 0.102 119.273 119.070 0.168 0.000 2.563 81 H HA 0.213 4.769 4.556 0.000 0.000 0.264 81 H C 2.321 177.817 175.328 0.279 0.000 0.957 81 H CA 1.497 57.645 56.048 0.167 0.000 1.173 81 H CB 0.040 29.902 29.762 0.166 0.000 1.420 81 H HN 0.589 nan 8.280 nan 0.000 0.551 82 T N -3.812 110.964 114.554 0.370 0.000 2.980 82 T HA 0.102 4.452 4.350 0.000 0.000 0.252 82 T C 0.957 175.736 174.700 0.133 0.000 0.962 82 T CA -0.156 62.126 62.100 0.303 0.000 0.932 82 T CB 0.036 68.991 68.868 0.144 0.000 1.188 82 T HN 0.046 nan 8.240 nan 0.000 0.500 83 S N 1.492 117.218 115.700 0.044 0.000 2.404 83 S HA 0.474 4.944 4.470 0.000 0.000 0.309 83 S C 1.176 175.577 174.600 -0.332 0.000 1.076 83 S CA -0.613 57.514 58.200 -0.123 0.000 1.095 83 S CB 0.632 63.802 63.200 -0.051 0.000 0.972 83 S HN 0.233 nan 8.310 nan 0.000 0.484 84 V N 5.811 125.422 119.914 -0.504 0.000 2.358 84 V HA -0.117 4.003 4.120 0.000 0.000 0.246 84 V C 2.745 178.717 176.094 -0.203 0.000 1.047 84 V CA 2.157 64.174 62.300 -0.472 0.000 1.035 84 V CB -1.218 30.361 31.823 -0.407 0.000 0.658 84 V HN 0.930 nan 8.190 nan 0.000 0.452 85 A N -0.027 122.708 122.820 -0.142 0.000 1.908 85 A HA -0.237 4.083 4.320 0.000 0.000 0.218 85 A C 2.176 179.734 177.584 -0.044 0.000 1.181 85 A CA 2.269 54.264 52.037 -0.070 0.000 0.627 85 A CB -0.590 18.376 19.000 -0.056 0.000 0.818 85 A HN 0.450 nan 8.150 nan 0.000 0.445 86 L N -0.127 121.064 121.223 -0.053 0.000 2.056 86 L HA -0.099 4.241 4.340 0.000 0.000 0.207 86 L C 2.447 179.316 176.870 -0.001 0.000 1.078 86 L CA 2.327 57.152 54.840 -0.026 0.000 0.749 86 L CB -0.719 41.329 42.059 -0.018 0.000 0.901 86 L HN 0.501 nan 8.230 nan 0.000 0.433 87 R N -0.391 120.105 120.500 -0.007 0.000 2.112 87 R HA -0.229 4.111 4.340 0.000 0.000 0.242 87 R C 1.903 178.219 176.300 0.026 0.000 1.137 87 R CA 2.292 58.408 56.100 0.025 0.000 0.944 87 R CB -0.563 29.756 30.300 0.033 0.000 0.857 87 R HN 0.420 nan 8.270 nan 0.000 0.435 88 D N 0.058 120.462 120.400 0.006 0.000 2.149 88 D HA -0.134 4.506 4.640 0.000 0.000 0.198 88 D C 1.745 178.075 176.300 0.051 0.000 0.990 88 D CA 1.496 55.508 54.000 0.021 0.000 0.839 88 D CB -0.286 40.518 40.800 0.006 0.000 0.948 88 D HN 0.448 nan 8.370 nan 0.000 0.460 89 A N 0.290 123.150 122.820 0.068 0.000 1.902 89 A HA -0.185 4.135 4.320 0.000 0.000 0.217 89 A C 2.503 180.145 177.584 0.097 0.000 1.181 89 A CA 1.269 53.380 52.037 0.124 0.000 0.623 89 A CB -0.864 18.196 19.000 0.100 0.000 0.818 89 A HN 0.357 nan 8.150 nan 0.000 0.443 90 C N -0.947 118.390 119.300 0.062 0.000 2.432 90 C HA 0.146 4.606 4.460 0.000 0.000 0.280 90 C C 3.182 178.205 174.990 0.054 0.000 1.353 90 C CA 0.427 59.479 59.018 0.056 0.000 1.766 90 C CB -1.338 26.430 27.740 0.046 0.000 1.924 90 C HN 0.698 nan 8.230 nan 0.000 0.509 91 A N 0.226 123.077 122.820 0.051 0.000 2.070 91 A HA -0.185 4.135 4.320 0.000 0.000 0.220 91 A C 2.042 179.652 177.584 0.043 0.000 1.159 91 A CA 1.327 53.390 52.037 0.044 0.000 0.656 91 A CB -0.496 18.528 19.000 0.039 0.000 0.800 91 A HN 0.712 nan 8.150 nan 0.000 0.453 92 E N -0.599 119.632 120.200 0.050 0.000 2.358 92 E HA 0.053 4.403 4.350 0.000 0.000 0.195 92 E C -0.236 176.393 176.600 0.048 0.000 1.010 92 E CA -0.262 56.165 56.400 0.046 0.000 0.856 92 E CB -0.109 29.623 29.700 0.054 0.000 0.795 92 E HN 0.596 nan 8.360 nan 0.000 0.504 93 L N 1.221 122.476 121.223 0.053 0.000 2.453 93 L HA -0.029 4.311 4.340 0.000 0.000 0.272 93 L C 1.565 178.460 176.870 0.042 0.000 1.182 93 L CA -0.161 54.709 54.840 0.050 0.000 0.858 93 L CB 0.970 43.059 42.059 0.051 0.000 1.120 93 L HN 0.071 nan 8.230 nan 0.000 0.474 94 S N 1.028 116.752 115.700 0.040 0.000 2.483 94 S HA 0.203 4.673 4.470 0.000 0.000 0.221 94 S C 0.779 175.403 174.600 0.040 0.000 1.030 94 S CA 0.065 58.286 58.200 0.036 0.000 0.925 94 S CB 0.254 63.473 63.200 0.032 0.000 0.795 94 S HN 0.653 nan 8.310 nan 0.000 0.511 95 A N 2.566 125.411 122.820 0.042 0.000 2.257 95 A HA 0.720 5.040 4.320 0.000 0.000 0.289 95 A C -2.656 174.960 177.584 0.053 0.000 1.095 95 A CA -1.810 50.255 52.037 0.047 0.000 0.836 95 A CB -0.588 18.437 19.000 0.042 0.000 1.111 95 A HN 0.266 nan 8.150 nan 0.000 0.497 96 P HA 0.307 nan 4.420 nan 0.000 0.269 96 P C -1.007 176.323 177.300 0.051 0.000 1.209 96 P CA 0.019 63.163 63.100 0.074 0.000 0.776 96 P CB 0.352 32.131 31.700 0.132 0.000 0.876 97 L N 4.343 125.584 121.223 0.030 0.000 2.325 97 L HA 0.464 4.804 4.340 0.000 0.000 0.281 97 L C -1.263 175.594 176.870 -0.020 0.000 1.004 97 L CA -0.280 54.568 54.840 0.012 0.000 0.823 97 L CB 0.643 42.712 42.059 0.017 0.000 1.236 97 L HN 0.133 nan 8.230 nan 0.000 0.415 98 I N 4.267 124.817 120.570 -0.033 0.000 2.355 98 I HA 0.369 4.539 4.170 0.000 0.000 0.288 98 I C 0.138 176.206 176.117 -0.081 0.000 0.999 98 I CA -0.392 60.861 61.300 -0.079 0.000 1.163 98 I CB 1.275 39.220 38.000 -0.091 0.000 1.316 98 I HN 0.715 nan 8.210 nan 0.000 0.454 99 E N 5.751 125.896 120.200 -0.092 0.000 2.259 99 E HA 0.474 4.824 4.350 0.000 0.000 0.281 99 E C -1.409 175.066 176.600 -0.208 0.000 1.037 99 E CA -0.327 55.993 56.400 -0.133 0.000 0.854 99 E CB 1.282 30.942 29.700 -0.067 0.000 1.051 99 E HN 0.410 nan 8.360 nan 0.000 0.409 100 V N 5.562 125.277 119.914 -0.332 0.000 2.656 100 V HA 0.330 4.450 4.120 0.000 0.000 0.307 100 V C -0.755 174.988 176.094 -0.586 0.000 1.051 100 V CA -0.826 61.289 62.300 -0.308 0.000 0.893 100 V CB 1.865 33.587 31.823 -0.168 0.000 0.999 100 V HN 0.709 nan 8.190 nan 0.000 0.426 101 H N 4.175 123.249 119.070 0.007 0.000 2.600 101 H HA 0.507 5.063 4.556 0.000 0.000 0.357 101 H C 0.722 176.056 175.328 0.010 0.000 1.106 101 H CA -0.589 55.466 56.048 0.012 0.000 1.193 101 H CB 2.534 32.293 29.762 -0.005 0.000 1.594 101 H HN 0.474 nan 8.280 nan 0.000 0.526 102 I N 1.053 121.695 120.570 0.120 0.000 2.179 102 I HA -0.193 3.977 4.170 0.000 0.000 0.242 102 I C 1.317 177.467 176.117 0.057 0.000 1.088 102 I CA 1.054 62.394 61.300 0.066 0.000 1.357 102 I CB 0.032 38.065 38.000 0.054 0.000 1.051 102 I HN 0.419 nan 8.210 nan 0.000 0.409 103 S N 1.073 116.809 115.700 0.061 0.000 2.617 103 S HA 0.122 4.592 4.470 0.000 0.000 0.269 103 S C 0.159 174.765 174.600 0.010 0.000 1.292 103 S CA -0.733 57.481 58.200 0.023 0.000 1.010 103 S CB 1.083 64.285 63.200 0.003 0.000 0.944 103 S HN 0.232 nan 8.310 nan 0.000 0.536 104 N N 1.824 120.515 118.700 -0.015 0.000 2.508 104 N HA 0.063 4.803 4.740 0.000 0.000 0.253 104 N C 1.258 176.697 175.510 -0.118 0.000 1.145 104 N CA -0.270 52.763 53.050 -0.028 0.000 0.973 104 N CB 0.326 38.814 38.487 0.001 0.000 1.305 104 N HN 0.674 nan 8.380 nan 0.000 0.506 105 V N 1.542 121.319 119.914 -0.229 0.000 2.688 105 V HA -0.168 3.952 4.120 0.000 0.000 0.256 105 V C 1.464 177.281 176.094 -0.463 0.000 1.084 105 V CA 1.360 63.432 62.300 -0.380 0.000 1.103 105 V CB -0.821 30.717 31.823 -0.476 0.000 0.688 105 V HN 0.590 nan 8.190 nan 0.000 0.480 106 H N 0.829 119.828 119.070 -0.119 0.000 2.556 106 H HA 0.403 4.959 4.556 0.000 0.000 0.268 106 H C 1.987 177.244 175.328 -0.119 0.000 0.996 106 H CA 1.086 57.056 56.048 -0.130 0.000 1.157 106 H CB 0.139 29.845 29.762 -0.093 0.000 1.355 106 H HN 0.635 nan 8.280 nan 0.000 0.597 107 A N 0.519 123.311 122.820 -0.047 0.000 2.430 107 A HA 0.199 4.519 4.320 0.000 0.000 0.243 107 A C 1.287 178.811 177.584 -0.101 0.000 1.254 107 A CA -0.282 51.724 52.037 -0.053 0.000 0.914 107 A CB 0.439 19.419 19.000 -0.032 0.000 0.998 107 A HN 0.135 nan 8.150 nan 0.000 0.515 108 R N -0.219 120.181 120.500 -0.166 0.000 3.234 108 R HA 0.461 4.801 4.340 0.000 0.000 0.223 108 R C -0.699 175.430 176.300 -0.285 0.000 1.644 108 R CA -0.966 55.006 56.100 -0.212 0.000 1.009 108 R CB 0.038 30.193 30.300 -0.242 0.000 1.959 108 R HN 0.211 nan 8.270 nan 0.000 0.534 109 E N 1.438 121.386 120.200 -0.420 0.000 2.437 109 E HA -0.123 4.227 4.350 0.000 0.000 0.263 109 E C 0.598 176.874 176.600 -0.540 0.000 1.030 109 E CA 0.217 56.304 56.400 -0.521 0.000 0.934 109 E CB 0.492 29.629 29.700 -0.939 0.000 0.943 109 E HN 0.432 nan 8.360 nan 0.000 0.444 110 E N 2.056 122.076 120.200 -0.300 0.000 2.114 110 E HA -0.260 4.090 4.350 0.000 0.000 0.199 110 E C 1.387 177.913 176.600 -0.124 0.000 1.008 110 E CA 1.895 58.203 56.400 -0.153 0.000 0.810 110 E CB -0.269 29.436 29.700 0.008 0.000 0.739 110 E HN 0.670 nan 8.360 nan 0.000 0.456 111 F N -0.446 119.474 119.950 -0.050 0.000 2.333 111 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 111 F C 1.829 177.462 175.800 -0.278 0.000 1.083 111 F CA 0.890 58.858 58.000 -0.053 0.000 1.395 111 F CB -0.512 38.452 39.000 -0.060 0.000 1.056 111 F HN -0.111 nan 8.300 nan 0.000 0.529 112 R N 0.651 120.712 120.500 -0.731 0.000 2.299 112 R HA 0.133 4.473 4.340 0.000 0.000 0.197 112 R C 1.522 177.484 176.300 -0.564 0.000 0.971 112 R CA 0.278 55.823 56.100 -0.925 0.000 1.030 112 R CB -0.224 29.594 30.300 -0.803 0.000 0.932 112 R HN 0.378 nan 8.270 nan 0.000 0.477 113 R N 0.125 120.333 120.500 -0.488 0.000 2.310 113 R HA 0.078 4.418 4.340 0.000 0.000 0.202 113 R C -0.164 175.751 176.300 -0.643 0.000 0.933 113 R CA 0.346 56.156 56.100 -0.484 0.000 1.054 113 R CB 0.216 30.260 30.300 -0.427 0.000 0.985 113 R HN 0.202 nan 8.270 nan 0.000 0.489 114 H N -0.409 118.666 119.070 0.007 0.000 2.539 114 H HA 0.259 4.815 4.556 0.000 0.000 0.332 114 H C -0.761 174.623 175.328 0.092 0.000 1.031 114 H CA -0.477 55.582 56.048 0.019 0.000 1.206 114 H CB 2.098 31.834 29.762 -0.043 0.000 1.446 114 H HN -0.130 nan 8.280 nan 0.000 0.496 115 S N 2.748 118.511 115.700 0.105 0.000 2.519 115 S HA 0.215 4.685 4.470 0.000 0.000 0.309 115 S C 0.243 174.855 174.600 0.019 0.000 1.100 115 S CA -0.539 57.708 58.200 0.077 0.000 1.059 115 S CB 0.528 63.789 63.200 0.103 0.000 1.008 115 S HN 0.461 nan 8.310 nan 0.000 0.478 116 Y N 3.704 124.058 120.300 0.090 0.000 2.509 116 Y HA 0.141 4.691 4.550 -0.000 0.000 0.293 116 Y C 1.641 177.573 175.900 0.054 0.000 1.133 116 Y CA 0.892 59.033 58.100 0.068 0.000 1.283 116 Y CB -0.055 38.435 38.460 0.051 0.000 1.001 116 Y HN 0.599 nan 8.280 nan 0.000 0.555 117 L N -2.014 119.319 121.223 0.184 0.000 2.249 117 L HA -0.081 4.259 4.340 0.000 0.000 0.207 117 L C 2.257 179.183 176.870 0.093 0.000 1.090 117 L CA 0.556 55.469 54.840 0.122 0.000 0.802 117 L CB -0.475 41.641 42.059 0.095 0.000 0.947 117 L HN -0.016 nan 8.230 nan 0.000 0.453 118 S N 0.666 116.422 115.700 0.094 0.000 2.374 118 S HA -0.114 4.356 4.470 0.000 0.000 0.227 118 S C -0.494 174.140 174.600 0.056 0.000 1.037 118 S CA 1.492 59.736 58.200 0.073 0.000 1.024 118 S CB -1.182 62.069 63.200 0.084 0.000 0.861 118 S HN 0.327 nan 8.310 nan 0.000 0.456 119 P HA 0.040 nan 4.420 nan 0.000 0.223 119 P C 1.266 178.595 177.300 0.049 0.000 1.151 119 P CA 0.725 63.858 63.100 0.054 0.000 0.787 119 P CB -0.213 31.525 31.700 0.065 0.000 0.788 120 I N -5.833 114.769 120.570 0.054 0.000 3.968 120 I HA 0.398 4.568 4.170 0.000 0.000 0.328 120 I C 0.775 176.912 176.117 0.033 0.000 1.290 120 I CA -0.489 60.839 61.300 0.045 0.000 1.163 120 I CB -0.185 37.847 38.000 0.053 0.000 1.024 120 I HN -0.286 nan 8.210 nan 0.000 0.413 121 A N 1.207 124.042 122.820 0.026 0.000 2.351 121 A HA 0.409 4.729 4.320 0.000 0.000 0.257 121 A C 1.300 178.876 177.584 -0.012 0.000 1.087 121 A CA 0.132 52.172 52.037 0.005 0.000 0.798 121 A CB 0.323 19.321 19.000 -0.004 0.000 1.033 121 A HN 0.297 nan 8.150 nan 0.000 0.488 122 T N 0.946 115.482 114.554 -0.030 0.000 2.674 122 T HA 0.205 4.555 4.350 0.000 0.000 0.265 122 T C 1.017 175.652 174.700 -0.109 0.000 1.039 122 T CA 1.827 63.895 62.100 -0.054 0.000 1.150 122 T CB -0.227 68.606 68.868 -0.058 0.000 0.864 122 T HN 1.227 nan 8.240 nan 0.000 0.427 123 G N -0.799 107.909 108.800 -0.153 0.000 2.645 123 G HA2 0.552 4.512 3.960 0.000 0.000 0.292 123 G HA3 0.552 4.512 3.960 0.000 0.000 0.292 123 G C -2.113 172.711 174.900 -0.127 0.000 1.415 123 G CA -0.595 44.405 45.100 -0.165 0.000 0.785 123 G HN 0.154 nan 8.290 nan 0.000 0.483 124 V N 0.360 120.217 119.914 -0.095 0.000 2.686 124 V HA 0.542 4.662 4.120 0.000 0.000 0.306 124 V C -0.661 175.409 176.094 -0.039 0.000 1.065 124 V CA -0.500 61.773 62.300 -0.045 0.000 0.894 124 V CB 1.683 33.523 31.823 0.028 0.000 1.004 124 V HN 0.663 nan 8.190 nan 0.000 0.424 125 I N 5.284 125.828 120.570 -0.044 0.000 2.389 125 I HA 0.720 4.890 4.170 0.000 0.000 0.288 125 I C -0.461 175.666 176.117 0.016 0.000 0.999 125 I CA -0.916 60.371 61.300 -0.023 0.000 1.129 125 I CB 1.960 39.929 38.000 -0.051 0.000 1.288 125 I HN 0.551 nan 8.210 nan 0.000 0.444 126 V N 2.035 121.984 119.914 0.058 0.000 2.962 126 V HA 0.941 5.061 4.120 0.000 0.000 0.313 126 V C 0.558 176.688 176.094 0.059 0.000 1.099 126 V CA 0.107 62.460 62.300 0.089 0.000 0.971 126 V CB 1.474 33.371 31.823 0.125 0.000 1.028 126 V HN 1.028 nan 8.190 nan 0.000 0.430 127 G N 2.250 111.080 108.800 0.050 0.000 2.179 127 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 127 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 127 G C 0.264 175.177 174.900 0.022 0.000 0.977 127 G CA 0.480 45.599 45.100 0.032 0.000 0.641 127 G HN 1.219 nan 8.290 nan 0.000 0.533 128 L N 0.844 122.078 121.223 0.018 0.000 2.728 128 L HA 0.463 4.803 4.340 0.000 0.000 0.235 128 L C 1.801 178.675 176.870 0.008 0.000 1.197 128 L CA 0.165 55.011 54.840 0.010 0.000 0.992 128 L CB -0.632 41.430 42.059 0.005 0.000 1.263 128 L HN 0.897 nan 8.230 nan 0.000 0.484 129 G N 1.845 110.653 108.800 0.012 0.000 2.641 129 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 129 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 129 G C 0.786 175.692 174.900 0.010 0.000 1.315 129 G CA 0.201 45.308 45.100 0.012 0.000 0.907 129 G HN 0.393 nan 8.290 nan 0.000 0.572 130 I N -1.307 119.270 120.570 0.011 0.000 2.567 130 I HA -0.093 4.077 4.170 0.000 0.000 0.257 130 I C 2.215 178.345 176.117 0.023 0.000 1.184 130 I CA 2.581 63.896 61.300 0.026 0.000 1.451 130 I CB -0.407 37.596 38.000 0.006 0.000 1.089 130 I HN 0.675 nan 8.210 nan 0.000 0.441 131 Q N 1.539 121.343 119.800 0.006 0.000 2.234 131 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 131 Q C 2.232 178.226 176.000 -0.010 0.000 0.980 131 Q CA 1.632 57.435 55.803 0.000 0.000 0.869 131 Q CB -0.328 28.411 28.738 0.001 0.000 0.912 131 Q HN 0.739 nan 8.270 nan 0.000 0.436 132 G N -0.210 108.575 108.800 -0.024 0.000 2.505 132 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 132 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 132 G C 0.829 175.672 174.900 -0.096 0.000 1.145 132 G CA 1.168 46.235 45.100 -0.054 0.000 0.761 132 G HN 0.413 nan 8.290 nan 0.000 0.571 133 Y N 0.537 120.823 120.300 -0.024 0.000 2.200 133 Y HA 0.023 4.573 4.550 0.000 0.000 0.290 133 Y C 2.875 178.766 175.900 -0.015 0.000 1.137 133 Y CA 0.941 59.024 58.100 -0.028 0.000 1.163 133 Y CB -0.313 38.126 38.460 -0.036 0.000 0.988 133 Y HN 0.071 nan 8.280 nan 0.000 0.518 134 L N -0.693 120.540 121.223 0.015 0.000 2.083 134 L HA -0.226 4.114 4.340 0.000 0.000 0.209 134 L C 2.147 179.027 176.870 0.017 0.000 1.083 134 L CA 1.220 56.066 54.840 0.010 0.000 0.752 134 L CB -0.831 41.231 42.059 0.005 0.000 0.899 134 L HN 0.297 nan 8.230 nan 0.000 0.433 135 L N -0.159 121.071 121.223 0.012 0.000 2.093 135 L HA -0.133 4.207 4.340 0.000 0.000 0.208 135 L C 2.925 179.823 176.870 0.046 0.000 1.085 135 L CA 0.957 55.812 54.840 0.026 0.000 0.755 135 L CB -0.717 41.348 42.059 0.011 0.000 0.904 135 L HN 0.218 nan 8.230 nan 0.000 0.435 136 A N 0.263 123.095 122.820 0.021 0.000 1.902 136 A HA -0.155 4.165 4.320 0.000 0.000 0.217 136 A C 2.272 179.909 177.584 0.088 0.000 1.181 136 A CA 1.308 53.365 52.037 0.034 0.000 0.623 136 A CB -0.654 18.338 19.000 -0.013 0.000 0.818 136 A HN 0.333 nan 8.150 nan 0.000 0.443 137 L N -1.161 120.095 121.223 0.055 0.000 2.083 137 L HA -0.185 4.155 4.340 0.000 0.000 0.209 137 L C 2.823 179.733 176.870 0.065 0.000 1.083 137 L CA 1.775 56.645 54.840 0.051 0.000 0.752 137 L CB -0.370 41.704 42.059 0.024 0.000 0.899 137 L HN 0.467 nan 8.230 nan 0.000 0.433 138 R N -0.996 119.547 120.500 0.071 0.000 2.115 138 R HA -0.226 4.114 4.340 0.000 0.000 0.230 138 R C 2.418 178.782 176.300 0.106 0.000 1.111 138 R CA 1.314 57.456 56.100 0.070 0.000 0.976 138 R CB -0.355 29.981 30.300 0.059 0.000 0.870 138 R HN 0.277 nan 8.270 nan 0.000 0.445 139 Y N 1.147 121.463 120.300 0.027 0.000 2.097 139 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 139 Y C 1.777 177.725 175.900 0.080 0.000 1.152 139 Y CA 1.931 60.053 58.100 0.036 0.000 1.136 139 Y CB -0.286 38.137 38.460 -0.062 0.000 0.975 139 Y HN 0.031 nan 8.280 nan 0.000 0.498 140 L N -0.355 120.919 121.223 0.085 0.000 2.141 140 L HA -0.189 4.151 4.340 0.000 0.000 0.209 140 L C 2.758 179.614 176.870 -0.024 0.000 1.094 140 L CA 1.016 55.863 54.840 0.011 0.000 0.763 140 L CB -0.893 41.217 42.059 0.084 0.000 0.908 140 L HN 0.373 nan 8.230 nan 0.000 0.437 141 A N -0.479 122.338 122.820 -0.004 0.000 1.930 141 A HA -0.143 4.177 4.320 0.000 0.000 0.217 141 A C 2.100 179.659 177.584 -0.041 0.000 1.175 141 A CA 1.222 53.250 52.037 -0.015 0.000 0.627 141 A CB -0.215 18.783 19.000 -0.002 0.000 0.815 141 A HN 0.294 nan 8.150 nan 0.000 0.443 142 E N -0.608 119.564 120.200 -0.046 0.000 2.481 142 E HA -0.051 4.299 4.350 0.000 0.000 0.195 142 E C 0.393 176.847 176.600 -0.242 0.000 1.047 142 E CA 0.648 56.992 56.400 -0.094 0.000 0.867 142 E CB -0.176 29.499 29.700 -0.043 0.000 0.858 142 E HN 0.804 nan 8.360 nan 0.000 0.513 143 H N -0.858 118.037 119.070 -0.290 0.000 2.592 143 H HA 0.168 4.724 4.556 -0.000 0.000 0.279 143 H C 0.635 175.868 175.328 -0.159 0.000 1.089 143 H CA -0.281 55.592 56.048 -0.292 0.000 1.150 143 H CB 0.356 29.779 29.762 -0.565 0.000 1.575 143 H HN -0.165 nan 8.280 nan 0.000 0.547 144 V N 0.000 119.879 119.914 -0.058 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 144 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556