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 3mks_1_A DATA FIRST_RESID 4 DATA SEQUENCE SNVVLVSGEG ERFTVDKKIA ERSLLLKNYX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX EIVMPVPNVR SSVLQKVIEW AEHHRDSNFP DATA SEQUENCE DXXXXXXXKS APVDSWDREF LKVDQEMLYE IILAANYLNI KPLLDAGCKV DATA SEQUENCE VAEMIRGRSP EEIRRTFNIV NDFTPEEEAA IR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.614 174.600 0.023 0.000 1.055 4 S CA 0.000 58.209 58.200 0.015 0.000 1.107 4 S CB 0.000 63.208 63.200 0.013 0.000 0.593 5 N N 1.432 120.149 118.700 0.027 0.000 2.502 5 N HA 0.830 5.570 4.740 -0.000 0.000 0.280 5 N C -1.001 174.536 175.510 0.045 0.000 1.223 5 N CA -0.798 52.275 53.050 0.039 0.000 0.966 5 N CB 1.488 39.999 38.487 0.040 0.000 1.203 5 N HN 0.335 nan 8.380 nan 0.000 0.565 6 V N 0.406 120.356 119.914 0.061 0.000 3.078 6 V HA 0.478 4.598 4.120 -0.000 0.000 0.311 6 V C -0.739 175.406 176.094 0.085 0.000 1.138 6 V CA -0.788 61.554 62.300 0.070 0.000 1.007 6 V CB 2.182 34.055 31.823 0.084 0.000 1.045 6 V HN 0.263 nan 8.190 nan 0.000 0.432 7 V N 3.349 123.314 119.914 0.086 0.000 2.513 7 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 7 V C -0.577 175.592 176.094 0.125 0.000 1.035 7 V CA -0.484 61.878 62.300 0.103 0.000 0.889 7 V CB 1.708 33.576 31.823 0.076 0.000 0.988 7 V HN 0.603 nan 8.190 nan 0.000 0.440 8 L N 5.051 126.378 121.223 0.172 0.000 2.325 8 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 8 L C -0.662 176.341 176.870 0.221 0.000 1.004 8 L CA -0.730 54.216 54.840 0.178 0.000 0.823 8 L CB 1.992 44.153 42.059 0.170 0.000 1.236 8 L HN 0.374 nan 8.230 nan 0.000 0.415 9 V N 2.051 122.062 119.914 0.162 0.000 2.383 9 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 9 V C 0.638 176.822 176.094 0.149 0.000 1.036 9 V CA -0.507 61.887 62.300 0.157 0.000 0.889 9 V CB 1.266 33.146 31.823 0.095 0.000 0.985 9 V HN 0.914 nan 8.190 nan 0.000 0.459 10 S N 4.071 119.893 115.700 0.203 0.000 2.641 10 S HA 0.353 4.822 4.470 -0.000 0.000 0.261 10 S C 1.482 176.125 174.600 0.070 0.000 1.257 10 S CA 0.168 58.447 58.200 0.132 0.000 0.983 10 S CB 1.136 64.468 63.200 0.220 0.000 0.990 10 S HN 0.951 nan 8.310 nan 0.000 0.572 11 G N -0.562 108.253 108.800 0.024 0.000 2.484 11 G HA2 0.006 3.966 3.960 -0.000 0.000 0.218 11 G HA3 0.006 3.966 3.960 -0.000 0.000 0.218 11 G C 0.951 175.865 174.900 0.022 0.000 1.130 11 G CA 0.157 45.261 45.100 0.005 0.000 0.784 11 G HN 0.823 nan 8.290 nan 0.000 0.543 12 E N -0.364 119.862 120.200 0.044 0.000 2.489 12 E HA 0.291 4.641 4.350 -0.000 0.000 0.193 12 E C 1.626 178.251 176.600 0.041 0.000 1.057 12 E CA 0.174 56.599 56.400 0.041 0.000 0.866 12 E CB 0.179 29.909 29.700 0.050 0.000 0.916 12 E HN 0.358 nan 8.360 nan 0.000 0.500 13 G N 1.696 110.526 108.800 0.050 0.000 2.141 13 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.231 13 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.231 13 G C -0.129 174.784 174.900 0.021 0.000 0.984 13 G CA -0.255 44.866 45.100 0.035 0.000 0.660 13 G HN 0.210 nan 8.290 nan 0.000 0.525 14 E N 0.573 120.793 120.200 0.033 0.000 2.266 14 E HA 0.414 4.764 4.350 -0.000 0.000 0.277 14 E C 0.396 176.934 176.600 -0.104 0.000 1.018 14 E CA -0.550 55.803 56.400 -0.077 0.000 0.840 14 E CB 1.052 30.667 29.700 -0.142 0.000 1.082 14 E HN 0.433 nan 8.360 nan 0.000 0.395 15 R N 2.101 122.473 120.500 -0.214 0.000 2.297 15 R HA 0.406 4.746 4.340 -0.000 0.000 0.308 15 R C -0.575 175.524 176.300 -0.336 0.000 1.029 15 R CA -0.357 55.662 56.100 -0.135 0.000 0.929 15 R CB 0.577 30.836 30.300 -0.068 0.000 1.046 15 R HN 0.325 nan 8.270 nan 0.000 0.461 16 F N 0.628 120.603 119.950 0.041 0.000 2.449 16 F HA 0.256 4.783 4.527 -0.000 0.000 0.342 16 F C 0.347 176.176 175.800 0.047 0.000 1.127 16 F CA -0.610 57.419 58.000 0.048 0.000 0.975 16 F CB 2.245 41.281 39.000 0.059 0.000 1.146 16 F HN 0.310 nan 8.300 nan 0.000 0.444 17 T N 3.788 118.442 114.554 0.166 0.000 2.767 17 T HA 0.607 4.957 4.350 -0.000 0.000 0.288 17 T C -0.724 174.059 174.700 0.138 0.000 0.963 17 T CA -0.456 61.716 62.100 0.120 0.000 1.019 17 T CB 1.415 70.322 68.868 0.066 0.000 0.923 17 T HN 0.424 nan 8.240 nan 0.000 0.468 18 V N 2.430 122.416 119.914 0.121 0.000 3.188 18 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 18 V C -1.110 175.029 176.094 0.075 0.000 1.232 18 V CA -1.137 61.224 62.300 0.101 0.000 1.043 18 V CB 2.594 34.486 31.823 0.115 0.000 1.068 18 V HN 0.938 nan 8.190 nan 0.000 0.439 19 D N 2.184 122.620 120.400 0.059 0.000 2.455 19 D HA 0.067 4.707 4.640 -0.000 0.000 0.241 19 D C 1.139 177.469 176.300 0.051 0.000 1.138 19 D CA 0.786 54.813 54.000 0.045 0.000 0.877 19 D CB 1.065 41.882 40.800 0.029 0.000 1.187 19 D HN 0.583 nan 8.370 nan 0.000 0.451 20 K N 2.731 123.160 120.400 0.048 0.000 2.034 20 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 20 K C 1.496 178.129 176.600 0.056 0.000 1.051 20 K CA 1.521 57.841 56.287 0.056 0.000 0.931 20 K CB 0.112 32.641 32.500 0.048 0.000 0.715 20 K HN 0.391 nan 8.250 nan 0.000 0.446 21 K N 0.075 120.499 120.400 0.041 0.000 2.097 21 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 21 K C 2.140 178.765 176.600 0.041 0.000 1.050 21 K CA 1.449 57.758 56.287 0.037 0.000 0.938 21 K CB -0.122 32.390 32.500 0.020 0.000 0.718 21 K HN 0.180 nan 8.250 nan 0.000 0.442 22 I N 0.986 121.579 120.570 0.038 0.000 2.315 22 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 22 I C 2.337 178.499 176.117 0.075 0.000 1.117 22 I CA 1.020 62.347 61.300 0.045 0.000 1.404 22 I CB -0.177 37.843 38.000 0.032 0.000 1.071 22 I HN 0.117 nan 8.210 nan 0.000 0.419 23 A N -0.250 122.616 122.820 0.077 0.000 2.066 23 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 23 A C 2.133 179.767 177.584 0.083 0.000 1.157 23 A CA 1.115 53.205 52.037 0.088 0.000 0.670 23 A CB -0.478 18.576 19.000 0.090 0.000 0.804 23 A HN 0.414 nan 8.150 nan 0.000 0.453 24 E N -0.730 119.515 120.200 0.076 0.000 2.409 24 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 24 E C 1.958 178.598 176.600 0.068 0.000 1.024 24 E CA 0.332 56.771 56.400 0.066 0.000 0.861 24 E CB -0.063 29.674 29.700 0.061 0.000 0.788 24 E HN 0.480 nan 8.360 nan 0.000 0.521 25 R N 0.934 121.490 120.500 0.093 0.000 2.139 25 R HA -0.070 4.270 4.340 -0.000 0.000 0.243 25 R C 0.881 177.240 176.300 0.098 0.000 1.145 25 R CA 0.811 56.988 56.100 0.129 0.000 0.976 25 R CB -0.125 30.296 30.300 0.201 0.000 0.866 25 R HN -0.112 nan 8.270 nan 0.000 0.449 26 S N -0.406 115.337 115.700 0.072 0.000 2.474 26 S HA 0.153 4.623 4.470 -0.000 0.000 0.276 26 S C 1.199 175.794 174.600 -0.008 0.000 1.227 26 S CA -0.643 57.574 58.200 0.028 0.000 1.050 26 S CB 0.525 63.744 63.200 0.033 0.000 0.939 26 S HN 0.295 nan 8.310 nan 0.000 0.490 27 L N 4.713 125.913 121.223 -0.038 0.000 2.109 27 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 27 L C 2.306 179.107 176.870 -0.115 0.000 1.086 27 L CA 0.647 55.448 54.840 -0.064 0.000 0.760 27 L CB -0.539 41.482 42.059 -0.063 0.000 0.910 27 L HN 0.622 nan 8.230 nan 0.000 0.437 28 L N -0.147 120.995 121.223 -0.135 0.000 2.013 28 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 28 L C 2.457 179.216 176.870 -0.186 0.000 1.073 28 L CA 1.740 56.469 54.840 -0.185 0.000 0.753 28 L CB -0.426 41.497 42.059 -0.227 0.000 0.890 28 L HN 0.117 nan 8.230 nan 0.000 0.432 29 L N -0.521 120.641 121.223 -0.102 0.000 1.970 29 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 29 L C 2.650 179.457 176.870 -0.106 0.000 1.071 29 L CA 2.257 57.067 54.840 -0.051 0.000 0.751 29 L CB -1.087 40.989 42.059 0.029 0.000 0.889 29 L HN 0.386 nan 8.230 nan 0.000 0.432 30 K N 0.916 121.272 120.400 -0.073 0.000 2.000 30 K HA -0.197 4.123 4.320 -0.000 0.000 0.218 30 K C 0.664 177.149 176.600 -0.192 0.000 1.053 30 K CA 1.174 57.432 56.287 -0.048 0.000 0.946 30 K CB -0.467 32.017 32.500 -0.026 0.000 0.723 30 K HN 0.363 nan 8.250 nan 0.000 0.446 31 N N -0.219 118.298 118.700 -0.305 0.000 2.293 31 N HA -0.021 4.719 4.740 -0.000 0.000 0.253 31 N C -0.758 174.275 175.510 -0.795 0.000 1.248 31 N CA 0.655 53.486 53.050 -0.365 0.000 0.845 31 N CB 0.118 38.440 38.487 -0.276 0.000 1.073 31 N HN 0.206 nan 8.380 nan 0.000 0.464 75 I N -0.279 120.292 120.570 0.002 0.000 7.870 75 I HA -0.209 3.961 4.170 -0.000 0.000 0.126 75 I C -1.180 174.962 176.117 0.040 0.000 1.847 75 I CA -0.058 61.247 61.300 0.007 0.000 2.037 75 I CB -0.766 37.228 38.000 -0.011 0.000 3.728 75 I HN 0.237 nan 8.210 nan 0.000 0.169 76 V N 7.623 127.567 119.914 0.051 0.000 2.443 76 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 76 V C 0.097 176.242 176.094 0.085 0.000 1.002 76 V CA -0.366 61.974 62.300 0.067 0.000 0.840 76 V CB 1.422 33.276 31.823 0.052 0.000 1.042 76 V HN 0.543 nan 8.190 nan 0.000 0.446 77 M N 6.569 126.234 119.600 0.108 0.000 2.146 77 M HA 0.469 4.949 4.480 -0.000 0.000 0.357 77 M C -2.577 173.792 176.300 0.116 0.000 1.261 77 M CA -1.404 53.968 55.300 0.121 0.000 1.106 77 M CB 0.726 33.411 32.600 0.141 0.000 1.612 77 M HN 0.211 nan 8.290 nan 0.000 0.470 78 P HA 0.149 nan 4.420 nan 0.000 0.275 78 P C -0.794 176.577 177.300 0.119 0.000 1.227 78 P CA -0.340 62.820 63.100 0.101 0.000 0.781 78 P CB 0.571 32.323 31.700 0.087 0.000 0.906 79 V N 5.211 125.172 119.914 0.078 0.000 2.225 79 V HA 0.220 4.340 4.120 -0.000 0.000 0.264 79 V C -2.206 173.824 176.094 -0.108 0.000 1.067 79 V CA -1.904 60.405 62.300 0.015 0.000 0.903 79 V CB 0.559 32.385 31.823 0.006 0.000 1.136 79 V HN 0.499 nan 8.190 nan 0.000 0.456 80 P HA 0.062 nan 4.420 nan 0.000 0.262 80 P C 0.591 177.725 177.300 -0.277 0.000 1.182 80 P CA 0.616 63.626 63.100 -0.150 0.000 0.761 80 P CB 0.123 31.777 31.700 -0.077 0.000 0.795 81 N N 0.231 118.834 118.700 -0.162 0.000 2.783 81 N HA -0.123 4.617 4.740 -0.000 0.000 0.247 81 N C -1.128 174.279 175.510 -0.170 0.000 1.089 81 N CA 0.630 53.592 53.050 -0.146 0.000 0.690 81 N CB -1.228 37.174 38.487 -0.141 0.000 0.991 81 N HN 0.161 nan 8.380 nan 0.000 0.552 82 V N 1.005 120.831 119.914 -0.147 0.000 2.498 82 V HA 0.209 4.329 4.120 -0.000 0.000 0.283 82 V C 0.668 176.722 176.094 -0.066 0.000 1.015 82 V CA -0.726 61.490 62.300 -0.139 0.000 0.867 82 V CB 1.788 33.490 31.823 -0.201 0.000 1.025 82 V HN 0.141 nan 8.190 nan 0.000 0.441 83 R N 2.010 122.487 120.500 -0.040 0.000 2.481 83 R HA -0.014 4.326 4.340 -0.000 0.000 0.291 83 R C 1.463 177.779 176.300 0.026 0.000 0.934 83 R CA 0.446 56.547 56.100 0.001 0.000 1.116 83 R CB 0.526 30.829 30.300 0.004 0.000 0.895 83 R HN 0.826 nan 8.270 nan 0.000 0.410 84 S N 1.533 117.290 115.700 0.094 0.000 2.392 84 S HA -0.252 4.217 4.470 -0.000 0.000 0.232 84 S C 1.971 176.668 174.600 0.162 0.000 1.041 84 S CA 1.970 60.298 58.200 0.213 0.000 1.026 84 S CB -0.171 63.213 63.200 0.305 0.000 0.845 84 S HN 0.849 nan 8.310 nan 0.000 0.465 85 S N 0.964 116.728 115.700 0.107 0.000 2.447 85 S HA -0.003 4.466 4.470 -0.000 0.000 0.233 85 S C 1.748 176.361 174.600 0.021 0.000 1.006 85 S CA 0.831 59.080 58.200 0.081 0.000 0.957 85 S CB -0.461 62.775 63.200 0.060 0.000 0.773 85 S HN 0.308 nan 8.310 nan 0.000 0.507 86 V N 1.437 121.344 119.914 -0.012 0.000 2.302 86 V HA -0.000 4.120 4.120 -0.000 0.000 0.243 86 V C 2.446 178.494 176.094 -0.076 0.000 1.036 86 V CA 1.522 63.798 62.300 -0.040 0.000 1.020 86 V CB -0.791 31.000 31.823 -0.053 0.000 0.657 86 V HN 0.509 nan 8.190 nan 0.000 0.453 87 L N 0.047 121.174 121.223 -0.159 0.000 2.131 87 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 87 L C 2.418 179.044 176.870 -0.407 0.000 1.092 87 L CA 2.009 56.682 54.840 -0.279 0.000 0.759 87 L CB -0.736 41.099 42.059 -0.374 0.000 0.903 87 L HN 0.386 nan 8.230 nan 0.000 0.435 88 Q N -0.512 119.025 119.800 -0.439 0.000 2.030 88 Q HA -0.304 4.036 4.340 -0.000 0.000 0.204 88 Q C 2.322 178.328 176.000 0.011 0.000 0.986 88 Q CA 2.232 57.872 55.803 -0.271 0.000 0.843 88 Q CB -0.075 28.701 28.738 0.063 0.000 0.904 88 Q HN 0.479 nan 8.270 nan 0.000 0.420 89 K N -0.774 119.684 120.400 0.097 0.000 2.148 89 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 89 K C 1.894 178.761 176.600 0.444 0.000 1.050 89 K CA 0.919 57.395 56.287 0.315 0.000 0.942 89 K CB 0.134 32.745 32.500 0.186 0.000 0.724 89 K HN 0.067 nan 8.250 nan 0.000 0.446 90 V N 1.202 121.255 119.914 0.231 0.000 2.295 90 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 90 V C 2.085 178.326 176.094 0.245 0.000 1.049 90 V CA 1.717 64.150 62.300 0.223 0.000 1.024 90 V CB -0.301 31.567 31.823 0.075 0.000 0.648 90 V HN 0.311 nan 8.190 nan 0.000 0.447 91 I N -0.191 120.454 120.570 0.125 0.000 2.226 91 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 91 I C 2.602 178.819 176.117 0.167 0.000 1.100 91 I CA 1.858 63.228 61.300 0.117 0.000 1.374 91 I CB -0.355 37.664 38.000 0.033 0.000 1.057 91 I HN 0.434 nan 8.210 nan 0.000 0.413 92 E N 0.466 120.791 120.200 0.208 0.000 2.023 92 E HA -0.317 4.033 4.350 -0.000 0.000 0.196 92 E C 2.130 178.847 176.600 0.196 0.000 1.003 92 E CA 1.965 58.510 56.400 0.241 0.000 0.809 92 E CB -0.312 29.597 29.700 0.348 0.000 0.755 92 E HN 0.490 nan 8.360 nan 0.000 0.449 93 W N 1.108 122.381 121.300 -0.045 0.000 2.304 93 W HA -0.310 4.349 4.660 -0.000 0.000 0.315 93 W C 2.276 178.819 176.519 0.040 0.000 1.233 93 W CA 2.885 60.138 57.345 -0.153 0.000 1.261 93 W CB -0.522 28.779 29.460 -0.267 0.000 1.150 93 W HN 0.219 nan 8.180 nan 0.000 0.494 94 A N -0.080 122.932 122.820 0.320 0.000 1.933 94 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 94 A C 1.776 179.324 177.584 -0.060 0.000 1.175 94 A CA 1.951 54.089 52.037 0.168 0.000 0.628 94 A CB -0.823 18.337 19.000 0.267 0.000 0.814 94 A HN 0.514 nan 8.150 nan 0.000 0.444 95 E N -1.411 118.762 120.200 -0.046 0.000 2.072 95 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 95 E C 2.024 178.468 176.600 -0.261 0.000 0.985 95 E CA 0.871 57.211 56.400 -0.100 0.000 0.801 95 E CB -0.384 29.300 29.700 -0.027 0.000 0.750 95 E HN 0.779 nan 8.360 nan 0.000 0.452 96 H N 0.376 119.150 119.070 -0.494 0.000 2.390 96 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 96 H C 1.187 175.970 175.328 -0.909 0.000 1.106 96 H CA 1.423 56.947 56.048 -0.874 0.000 1.297 96 H CB 0.218 29.005 29.762 -1.625 0.000 1.375 96 H HN 0.261 nan 8.280 nan 0.000 0.509 97 H N 0.625 119.287 119.070 -0.681 0.000 2.549 97 H HA 0.026 4.582 4.556 -0.000 0.000 0.279 97 H C 2.243 177.324 175.328 -0.411 0.000 1.018 97 H CA 0.388 56.053 56.048 -0.639 0.000 1.175 97 H CB 0.244 29.473 29.762 -0.889 0.000 1.485 97 H HN 0.523 nan 8.280 nan 0.000 0.543 98 R N 1.133 121.480 120.500 -0.255 0.000 2.159 98 R HA -0.147 4.193 4.340 -0.000 0.000 0.252 98 R C -0.486 175.723 176.300 -0.151 0.000 1.144 98 R CA 1.959 57.964 56.100 -0.159 0.000 0.961 98 R CB -0.337 29.876 30.300 -0.146 0.000 0.877 98 R HN 0.116 nan 8.270 nan 0.000 0.444 99 D N 1.038 121.313 120.400 -0.209 0.000 3.123 99 D HA 0.227 4.866 4.640 -0.000 0.000 0.305 99 D C -0.771 175.386 176.300 -0.238 0.000 1.373 99 D CA -0.084 53.803 54.000 -0.189 0.000 0.889 99 D CB 1.064 41.762 40.800 -0.170 0.000 1.070 99 D HN 0.087 nan 8.370 nan 0.000 0.494 100 S N 0.536 116.070 115.700 -0.277 0.000 2.482 100 S HA 0.413 4.883 4.470 -0.000 0.000 0.303 100 S C -0.032 174.213 174.600 -0.591 0.000 1.091 100 S CA -0.756 57.166 58.200 -0.464 0.000 1.057 100 S CB 1.631 64.514 63.200 -0.527 0.000 1.031 100 S HN 0.180 nan 8.310 nan 0.000 0.485 101 N N 1.002 119.355 118.700 -0.578 0.000 2.443 101 N HA 0.741 5.481 4.740 -0.000 0.000 0.293 101 N C -1.365 173.741 175.510 -0.672 0.000 1.159 101 N CA -0.509 52.269 53.050 -0.453 0.000 0.904 101 N CB 0.991 39.370 38.487 -0.180 0.000 1.214 101 N HN 0.390 nan 8.380 nan 0.000 0.513 102 F N -0.302 119.649 119.950 0.002 0.000 2.603 102 F HA 0.570 5.097 4.527 -0.000 0.000 0.317 102 F C -1.456 174.351 175.800 0.011 0.000 1.066 102 F CA -1.662 56.345 58.000 0.011 0.000 0.941 102 F CB -0.033 38.981 39.000 0.024 0.000 1.291 102 F HN 0.310 nan 8.300 nan 0.000 0.472 103 P HA 0.099 nan 4.420 nan 0.000 0.288 103 P C -1.047 176.314 177.300 0.102 0.000 1.320 103 P CA 0.152 63.321 63.100 0.115 0.000 0.862 103 P CB 0.538 32.295 31.700 0.094 0.000 1.369 113 S N -0.703 115.017 115.700 0.034 0.000 2.685 113 S HA 0.746 5.216 4.470 -0.000 0.000 0.282 113 S C -1.392 173.238 174.600 0.051 0.000 1.159 113 S CA -0.195 58.029 58.200 0.039 0.000 0.833 113 S CB 1.414 64.636 63.200 0.036 0.000 1.151 113 S HN 0.675 nan 8.310 nan 0.000 0.485 114 A N 3.424 126.281 122.820 0.062 0.000 2.513 114 A HA 0.409 4.729 4.320 -0.000 0.000 0.274 114 A C -2.378 175.258 177.584 0.087 0.000 1.115 114 A CA -0.418 51.667 52.037 0.079 0.000 0.792 114 A CB -1.077 17.985 19.000 0.103 0.000 1.053 114 A HN 0.498 nan 8.150 nan 0.000 0.515 115 P HA 0.117 nan 4.420 nan 0.000 0.271 115 P C 0.241 177.610 177.300 0.115 0.000 1.233 115 P CA -0.425 62.727 63.100 0.086 0.000 0.789 115 P CB 0.484 32.229 31.700 0.075 0.000 0.951 116 V N 1.654 121.641 119.914 0.120 0.000 2.599 116 V HA -0.043 4.077 4.120 -0.000 0.000 0.300 116 V C 0.548 176.754 176.094 0.187 0.000 1.034 116 V CA 0.118 62.515 62.300 0.161 0.000 1.115 116 V CB -0.153 31.761 31.823 0.152 0.000 0.934 116 V HN 0.605 nan 8.190 nan 0.000 0.485 117 D N 4.540 125.091 120.400 0.250 0.000 2.525 117 D HA -0.071 4.569 4.640 -0.000 0.000 0.235 117 D C 1.411 177.871 176.300 0.266 0.000 1.137 117 D CA 1.329 55.496 54.000 0.278 0.000 0.868 117 D CB 1.229 42.267 40.800 0.396 0.000 1.180 117 D HN 0.687 nan 8.370 nan 0.000 0.465 118 S N 3.445 119.278 115.700 0.221 0.000 2.380 118 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 118 S C 1.732 176.466 174.600 0.224 0.000 1.043 118 S CA 1.577 59.890 58.200 0.188 0.000 1.038 118 S CB -0.613 62.679 63.200 0.152 0.000 0.872 118 S HN 0.752 nan 8.310 nan 0.000 0.456 119 W N 1.790 123.136 121.300 0.077 0.000 2.378 119 W HA -0.027 4.633 4.660 -0.000 0.000 0.313 119 W C 1.861 178.436 176.519 0.093 0.000 1.197 119 W CA 1.489 58.840 57.345 0.010 0.000 1.304 119 W CB -0.452 28.910 29.460 -0.164 0.000 1.148 119 W HN 0.284 nan 8.180 nan 0.000 0.494 120 D N -0.371 120.379 120.400 0.583 0.000 2.221 120 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 120 D C 2.137 178.654 176.300 0.361 0.000 0.982 120 D CA 1.081 55.446 54.000 0.608 0.000 0.857 120 D CB -0.368 40.814 40.800 0.638 0.000 0.934 120 D HN 0.179 nan 8.370 nan 0.000 0.475 121 R N 0.390 121.023 120.500 0.222 0.000 2.073 121 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 121 R C 1.950 178.269 176.300 0.032 0.000 1.120 121 R CA 1.005 57.178 56.100 0.122 0.000 0.967 121 R CB 0.042 30.402 30.300 0.100 0.000 0.862 121 R HN 0.081 nan 8.270 nan 0.000 0.436 122 E N -0.116 120.058 120.200 -0.042 0.000 2.047 122 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 122 E C 1.645 178.132 176.600 -0.188 0.000 0.987 122 E CA 1.220 57.537 56.400 -0.139 0.000 0.799 122 E CB -0.387 29.178 29.700 -0.226 0.000 0.752 122 E HN 0.289 nan 8.360 nan 0.000 0.449 123 F N 0.391 120.072 119.950 -0.447 0.000 2.250 123 F HA -0.080 4.447 4.527 -0.000 0.000 0.301 123 F C 1.213 176.925 175.800 -0.147 0.000 1.077 123 F CA 1.144 58.891 58.000 -0.421 0.000 1.348 123 F CB 0.112 38.725 39.000 -0.644 0.000 1.040 123 F HN 0.019 nan 8.300 nan 0.000 0.509 124 L N 0.337 121.464 121.223 -0.159 0.000 2.607 124 L HA 0.117 4.457 4.340 -0.000 0.000 0.228 124 L C 0.844 177.629 176.870 -0.142 0.000 1.123 124 L CA 0.024 54.743 54.840 -0.202 0.000 0.890 124 L CB -0.354 41.712 42.059 0.012 0.000 1.103 124 L HN -0.123 nan 8.230 nan 0.000 0.468 125 K N 2.401 122.721 120.400 -0.133 0.000 2.111 125 K HA 0.261 4.581 4.320 -0.000 0.000 0.249 125 K C -0.633 175.898 176.600 -0.116 0.000 1.157 125 K CA -0.060 56.171 56.287 -0.093 0.000 1.048 125 K CB -0.041 32.415 32.500 -0.072 0.000 1.498 125 K HN 0.077 nan 8.250 nan 0.000 0.344 126 V N -0.779 119.068 119.914 -0.111 0.000 3.119 126 V HA 0.460 4.580 4.120 -0.000 0.000 0.311 126 V C -0.572 175.487 176.094 -0.058 0.000 1.259 126 V CA -1.208 61.027 62.300 -0.109 0.000 1.067 126 V CB 1.443 33.169 31.823 -0.162 0.000 1.123 126 V HN 0.525 nan 8.190 nan 0.000 0.463 127 D N -0.216 120.157 120.400 -0.044 0.000 2.329 127 D HA 0.206 4.846 4.640 -0.000 0.000 0.246 127 D C 0.738 177.041 176.300 0.006 0.000 1.111 127 D CA -0.356 53.635 54.000 -0.015 0.000 0.941 127 D CB 1.291 42.083 40.800 -0.013 0.000 1.169 127 D HN 0.663 nan 8.370 nan 0.000 0.441 128 Q N -0.272 119.549 119.800 0.035 0.000 2.170 128 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 128 Q C 1.567 177.608 176.000 0.069 0.000 0.976 128 Q CA 1.019 56.864 55.803 0.070 0.000 0.858 128 Q CB 0.040 28.852 28.738 0.123 0.000 0.907 128 Q HN 0.546 nan 8.270 nan 0.000 0.433 129 E N 0.594 120.822 120.200 0.046 0.000 2.110 129 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 129 E C 1.856 178.510 176.600 0.090 0.000 0.988 129 E CA 0.963 57.407 56.400 0.074 0.000 0.804 129 E CB 0.021 29.741 29.700 0.033 0.000 0.745 129 E HN 0.279 nan 8.360 nan 0.000 0.458 130 M N 0.377 119.994 119.600 0.028 0.000 2.077 130 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 130 M C 2.130 178.418 176.300 -0.019 0.000 1.070 130 M CA 0.996 56.288 55.300 -0.012 0.000 1.125 130 M CB -0.524 32.041 32.600 -0.058 0.000 1.339 130 M HN 0.140 nan 8.290 nan 0.000 0.409 131 L N -0.416 120.801 121.223 -0.010 0.000 2.051 131 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 131 L C 2.262 179.149 176.870 0.029 0.000 1.076 131 L CA 2.100 56.936 54.840 -0.007 0.000 0.758 131 L CB -1.351 40.720 42.059 0.021 0.000 0.890 131 L HN 0.593 nan 8.230 nan 0.000 0.433 132 Y N 0.220 120.486 120.300 -0.056 0.000 2.163 132 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 132 Y C 2.460 178.325 175.900 -0.059 0.000 1.136 132 Y CA 2.068 60.132 58.100 -0.060 0.000 1.147 132 Y CB -0.177 38.249 38.460 -0.058 0.000 0.987 132 Y HN 0.342 nan 8.280 nan 0.000 0.509 133 E N 0.026 120.170 120.200 -0.093 0.000 2.152 133 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 133 E C 2.240 178.733 176.600 -0.178 0.000 0.983 133 E CA 1.206 57.492 56.400 -0.191 0.000 0.818 133 E CB -0.142 29.521 29.700 -0.061 0.000 0.758 133 E HN 0.543 nan 8.360 nan 0.000 0.467 134 I N 0.989 121.485 120.570 -0.122 0.000 2.179 134 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 134 I C 2.329 178.365 176.117 -0.135 0.000 1.088 134 I CA 1.082 62.320 61.300 -0.104 0.000 1.357 134 I CB -0.183 37.770 38.000 -0.079 0.000 1.051 134 I HN 0.120 nan 8.210 nan 0.000 0.409 135 I N 0.396 120.873 120.570 -0.155 0.000 2.127 135 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 135 I C 2.526 178.526 176.117 -0.195 0.000 1.075 135 I CA 1.426 62.626 61.300 -0.166 0.000 1.334 135 I CB -0.359 37.554 38.000 -0.145 0.000 1.040 135 I HN 0.219 nan 8.210 nan 0.000 0.405 136 L N 0.538 121.587 121.223 -0.291 0.000 2.034 136 L HA -0.332 4.008 4.340 -0.000 0.000 0.217 136 L C 2.808 179.601 176.870 -0.129 0.000 1.077 136 L CA 1.949 56.630 54.840 -0.265 0.000 0.769 136 L CB -0.807 41.006 42.059 -0.409 0.000 0.890 136 L HN 0.341 nan 8.230 nan 0.000 0.435 137 A N -0.620 122.125 122.820 -0.125 0.000 1.897 137 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 137 A C 2.459 180.032 177.584 -0.018 0.000 1.181 137 A CA 1.473 53.475 52.037 -0.058 0.000 0.620 137 A CB -0.573 18.381 19.000 -0.076 0.000 0.821 137 A HN 0.431 nan 8.150 nan 0.000 0.443 138 A N 0.123 122.889 122.820 -0.090 0.000 1.969 138 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 138 A C 1.920 179.447 177.584 -0.096 0.000 1.169 138 A CA 1.948 53.910 52.037 -0.125 0.000 0.635 138 A CB -0.677 18.190 19.000 -0.221 0.000 0.810 138 A HN 0.619 nan 8.150 nan 0.000 0.445 139 N N -1.147 117.505 118.700 -0.080 0.000 2.080 139 N HA -0.216 4.524 4.740 -0.000 0.000 0.189 139 N C 1.627 177.123 175.510 -0.024 0.000 1.036 139 N CA 1.962 54.974 53.050 -0.064 0.000 0.846 139 N CB -0.552 37.896 38.487 -0.065 0.000 1.015 139 N HN 0.505 nan 8.380 nan 0.000 0.423 140 Y N -0.158 120.079 120.300 -0.104 0.000 2.151 140 Y HA -0.124 4.426 4.550 -0.000 0.000 0.284 140 Y C 1.564 177.420 175.900 -0.074 0.000 1.166 140 Y CA 1.357 59.408 58.100 -0.082 0.000 1.163 140 Y CB -0.142 38.271 38.460 -0.078 0.000 0.974 140 Y HN 0.141 nan 8.280 nan 0.000 0.511 141 L N 1.218 122.468 121.223 0.044 0.000 2.567 141 L HA 0.028 4.368 4.340 -0.000 0.000 0.225 141 L C 0.678 177.496 176.870 -0.088 0.000 1.119 141 L CA 0.767 55.594 54.840 -0.021 0.000 0.871 141 L CB -1.348 40.748 42.059 0.061 0.000 1.036 141 L HN 0.443 nan 8.230 nan 0.000 0.459 142 N N 1.026 119.666 118.700 -0.101 0.000 2.727 142 N HA -0.244 4.495 4.740 -0.000 0.000 0.251 142 N C -0.303 175.151 175.510 -0.092 0.000 1.040 142 N CA 0.312 53.300 53.050 -0.104 0.000 0.712 142 N CB -0.992 37.427 38.487 -0.114 0.000 0.912 142 N HN 0.292 nan 8.380 nan 0.000 0.545 143 I N 1.680 122.179 120.570 -0.118 0.000 2.417 143 I HA 0.107 4.277 4.170 -0.000 0.000 0.283 143 I C 1.317 177.293 176.117 -0.236 0.000 1.121 143 I CA -0.725 60.484 61.300 -0.153 0.000 1.211 143 I CB 0.915 38.805 38.000 -0.184 0.000 1.492 143 I HN -0.115 nan 8.210 nan 0.000 0.522 144 K N 4.040 124.333 120.400 -0.177 0.000 2.074 144 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 144 K C -0.656 175.784 176.600 -0.268 0.000 1.048 144 K CA 1.969 58.146 56.287 -0.183 0.000 0.926 144 K CB -1.168 31.258 32.500 -0.123 0.000 0.713 144 K HN 0.321 nan 8.250 nan 0.000 0.444 145 P HA -0.124 nan 4.420 nan 0.000 0.222 145 P C 1.042 178.048 177.300 -0.490 0.000 1.147 145 P CA 0.747 63.532 63.100 -0.526 0.000 0.790 145 P CB 0.162 31.223 31.700 -1.065 0.000 0.780 146 L N -1.087 119.721 121.223 -0.691 0.000 2.127 146 L HA 0.031 4.371 4.340 -0.000 0.000 0.203 146 L C 2.039 178.657 176.870 -0.421 0.000 1.080 146 L CA 1.394 55.719 54.840 -0.858 0.000 0.768 146 L CB -1.542 39.761 42.059 -1.260 0.000 0.924 146 L HN -0.147 nan 8.230 nan 0.000 0.444 147 L N -0.182 120.849 121.223 -0.320 0.000 2.012 147 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 147 L C 2.029 178.809 176.870 -0.149 0.000 1.073 147 L CA 1.966 56.687 54.840 -0.199 0.000 0.748 147 L CB -0.958 41.002 42.059 -0.165 0.000 0.891 147 L HN 0.292 nan 8.230 nan 0.000 0.431 148 D N 0.061 120.368 120.400 -0.155 0.000 2.103 148 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 148 D C 2.218 178.481 176.300 -0.062 0.000 0.997 148 D CA 1.887 55.829 54.000 -0.097 0.000 0.833 148 D CB -0.509 40.231 40.800 -0.100 0.000 0.961 148 D HN 0.503 nan 8.370 nan 0.000 0.447 149 A N 0.711 123.489 122.820 -0.070 0.000 1.892 149 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 149 A C 2.384 179.976 177.584 0.013 0.000 1.188 149 A CA 2.524 54.571 52.037 0.017 0.000 0.631 149 A CB -1.254 17.797 19.000 0.085 0.000 0.822 149 A HN 0.324 nan 8.150 nan 0.000 0.447 150 G N -0.796 107.980 108.800 -0.039 0.000 2.459 150 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 150 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 150 G C 1.635 176.528 174.900 -0.012 0.000 1.183 150 G CA 1.358 46.441 45.100 -0.029 0.000 0.776 150 G HN 0.537 nan 8.290 nan 0.000 0.552 151 C N 0.400 119.685 119.300 -0.026 0.000 2.398 151 C HA -0.036 4.424 4.460 -0.000 0.000 0.276 151 C C 2.873 177.871 174.990 0.013 0.000 1.222 151 C CA 1.229 60.240 59.018 -0.011 0.000 1.746 151 C CB -0.798 26.928 27.740 -0.023 0.000 2.039 151 C HN 0.481 nan 8.230 nan 0.000 0.470 152 K N 0.276 120.688 120.400 0.019 0.000 2.103 152 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 152 K C 1.896 178.526 176.600 0.049 0.000 1.048 152 K CA 1.298 57.607 56.287 0.037 0.000 0.930 152 K CB -0.279 32.250 32.500 0.048 0.000 0.716 152 K HN 0.378 nan 8.250 nan 0.000 0.444 153 V N 0.787 120.732 119.914 0.051 0.000 2.307 153 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 153 V C 2.234 178.368 176.094 0.067 0.000 1.045 153 V CA 1.442 63.777 62.300 0.058 0.000 1.024 153 V CB -0.263 31.592 31.823 0.054 0.000 0.651 153 V HN 0.077 nan 8.190 nan 0.000 0.449 154 V N 0.683 120.637 119.914 0.066 0.000 2.282 154 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 154 V C 2.708 178.866 176.094 0.106 0.000 1.057 154 V CA 2.263 64.621 62.300 0.096 0.000 1.032 154 V CB -1.349 30.503 31.823 0.049 0.000 0.645 154 V HN 0.574 nan 8.190 nan 0.000 0.447 155 A N -0.428 122.434 122.820 0.070 0.000 1.972 155 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 155 A C 2.171 179.797 177.584 0.069 0.000 1.169 155 A CA 1.800 53.876 52.037 0.066 0.000 0.635 155 A CB -0.481 18.546 19.000 0.045 0.000 0.810 155 A HN 0.510 nan 8.150 nan 0.000 0.446 156 E N -0.268 119.971 120.200 0.065 0.000 2.204 156 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 156 E C 1.850 178.483 176.600 0.055 0.000 0.989 156 E CA 1.150 57.583 56.400 0.054 0.000 0.824 156 E CB -0.368 29.362 29.700 0.050 0.000 0.756 156 E HN 0.679 nan 8.360 nan 0.000 0.477 157 M N -0.973 118.676 119.600 0.082 0.000 2.288 157 M HA 0.004 4.484 4.480 -0.000 0.000 0.266 157 M C 1.829 178.169 176.300 0.066 0.000 1.072 157 M CA 0.934 56.278 55.300 0.073 0.000 1.132 157 M CB 0.002 32.692 32.600 0.150 0.000 1.386 157 M HN 0.088 nan 8.290 nan 0.000 0.432 158 I N -0.690 119.952 120.570 0.119 0.000 2.500 158 I HA -0.104 4.066 4.170 -0.000 0.000 0.252 158 I C 1.462 177.613 176.117 0.057 0.000 1.142 158 I CA 0.169 61.534 61.300 0.109 0.000 1.451 158 I CB -0.115 37.970 38.000 0.143 0.000 1.093 158 I HN 0.190 nan 8.210 nan 0.000 0.430 159 R N 1.341 121.870 120.500 0.048 0.000 2.583 159 R HA -0.028 4.312 4.340 -0.000 0.000 0.274 159 R C 1.214 177.527 176.300 0.022 0.000 0.998 159 R CA 1.148 57.269 56.100 0.034 0.000 1.081 159 R CB 0.109 30.428 30.300 0.032 0.000 0.940 159 R HN 0.447 nan 8.270 nan 0.000 0.413 160 G N 3.640 112.452 108.800 0.019 0.000 2.412 160 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 160 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 160 G C 0.257 175.161 174.900 0.006 0.000 1.038 160 G CA 0.457 45.563 45.100 0.011 0.000 0.628 160 G HN 0.607 nan 8.290 nan 0.000 0.531 161 R N 1.243 121.746 120.500 0.005 0.000 2.905 161 R HA 0.450 4.790 4.340 -0.000 0.000 0.273 161 R C 1.130 177.432 176.300 0.003 0.000 1.033 161 R CA 0.680 56.777 56.100 -0.004 0.000 1.182 161 R CB 0.167 30.456 30.300 -0.018 0.000 1.097 161 R HN 0.806 nan 8.270 nan 0.000 0.504 162 S N -0.164 115.535 115.700 -0.002 0.000 2.745 162 S HA 0.369 4.839 4.470 -0.000 0.000 0.292 162 S C -1.865 172.743 174.600 0.014 0.000 1.133 162 S CA -1.379 56.824 58.200 0.005 0.000 0.998 162 S CB 1.923 65.123 63.200 -0.001 0.000 1.087 162 S HN 0.161 nan 8.310 nan 0.000 0.551 163 P HA -0.122 nan 4.420 nan 0.000 0.214 163 P C 1.482 178.807 177.300 0.042 0.000 1.163 163 P CA 1.359 64.486 63.100 0.044 0.000 0.889 163 P CB 0.017 31.742 31.700 0.041 0.000 0.790 164 E N -0.101 120.115 120.200 0.026 0.000 2.023 164 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 164 E C 1.960 178.555 176.600 -0.008 0.000 1.003 164 E CA 1.222 57.631 56.400 0.015 0.000 0.809 164 E CB -0.752 28.953 29.700 0.008 0.000 0.755 164 E HN 0.428 nan 8.360 nan 0.000 0.449 165 E N 0.601 120.789 120.200 -0.019 0.000 2.095 165 E HA -0.243 4.107 4.350 -0.000 0.000 0.212 165 E C 2.339 178.891 176.600 -0.080 0.000 1.044 165 E CA 1.436 57.807 56.400 -0.047 0.000 0.857 165 E CB -0.459 29.217 29.700 -0.040 0.000 0.764 165 E HN 0.280 nan 8.360 nan 0.000 0.462 166 I N 0.452 120.993 120.570 -0.049 0.000 2.099 166 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 166 I C 2.853 178.929 176.117 -0.068 0.000 1.066 166 I CA 1.361 62.625 61.300 -0.060 0.000 1.324 166 I CB -0.375 37.667 38.000 0.069 0.000 1.037 166 I HN 0.066 nan 8.210 nan 0.000 0.401 167 R N 0.639 121.156 120.500 0.028 0.000 2.134 167 R HA -0.240 4.100 4.340 -0.000 0.000 0.248 167 R C 2.545 178.838 176.300 -0.011 0.000 1.143 167 R CA 1.802 57.932 56.100 0.049 0.000 0.957 167 R CB -0.156 30.172 30.300 0.047 0.000 0.867 167 R HN 0.238 nan 8.270 nan 0.000 0.441 168 R N -0.660 119.806 120.500 -0.056 0.000 2.096 168 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 168 R C 2.155 178.366 176.300 -0.147 0.000 1.127 168 R CA 1.882 57.937 56.100 -0.075 0.000 0.968 168 R CB -0.707 29.554 30.300 -0.066 0.000 0.861 168 R HN 0.360 nan 8.270 nan 0.000 0.440 169 T N 0.313 114.698 114.554 -0.282 0.000 2.929 169 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 169 T C 0.844 175.124 174.700 -0.700 0.000 1.085 169 T CA 1.116 62.889 62.100 -0.545 0.000 1.125 169 T CB -0.114 68.310 68.868 -0.740 0.000 0.874 169 T HN 0.151 nan 8.240 nan 0.000 0.494 170 F N 0.285 120.222 119.950 -0.022 0.000 2.729 170 F HA 0.385 4.912 4.527 -0.000 0.000 0.315 170 F C 0.928 176.704 175.800 -0.040 0.000 1.102 170 F CA -1.139 56.841 58.000 -0.034 0.000 1.204 170 F CB -0.575 38.403 39.000 -0.037 0.000 1.052 170 F HN 0.025 nan 8.300 nan 0.000 0.551 171 N N 1.572 120.320 118.700 0.080 0.000 2.741 171 N HA -0.270 4.470 4.740 -0.000 0.000 0.250 171 N C -0.218 175.318 175.510 0.044 0.000 1.115 171 N CA 0.699 53.773 53.050 0.041 0.000 0.724 171 N CB -1.505 36.997 38.487 0.025 0.000 1.090 171 N HN 0.520 nan 8.380 nan 0.000 0.558 172 I N -1.622 118.991 120.570 0.072 0.000 2.662 172 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 172 I C 0.003 176.129 176.117 0.015 0.000 1.046 172 I CA -0.702 60.623 61.300 0.041 0.000 1.361 172 I CB 1.308 39.343 38.000 0.057 0.000 1.429 172 I HN -0.064 nan 8.210 nan 0.000 0.558 173 V N 6.412 126.318 119.914 -0.014 0.000 2.383 173 V HA 0.207 4.327 4.120 -0.000 0.000 0.275 173 V C 0.300 176.365 176.094 -0.047 0.000 1.036 173 V CA -0.647 61.637 62.300 -0.026 0.000 0.889 173 V CB 0.686 32.487 31.823 -0.038 0.000 0.985 173 V HN 0.819 nan 8.190 nan 0.000 0.459 174 N N 5.034 123.724 118.700 -0.017 0.000 2.399 174 N HA -0.028 4.712 4.740 -0.000 0.000 0.284 174 N C 0.236 175.712 175.510 -0.056 0.000 1.283 174 N CA -0.098 52.949 53.050 -0.005 0.000 0.972 174 N CB 0.469 38.999 38.487 0.072 0.000 1.328 174 N HN 0.745 nan 8.380 nan 0.000 0.486 175 D N 2.671 122.949 120.400 -0.203 0.000 2.615 175 D HA 0.043 4.683 4.640 -0.000 0.000 0.236 175 D C -0.395 175.770 176.300 -0.224 0.000 1.233 175 D CA -0.416 53.473 54.000 -0.186 0.000 0.829 175 D CB -0.829 39.857 40.800 -0.190 0.000 1.024 175 D HN 0.119 nan 8.370 nan 0.000 0.490 176 F N 2.185 122.136 119.950 0.002 0.000 2.420 176 F HA 0.223 4.750 4.527 -0.000 0.000 0.352 176 F C 1.600 177.400 175.800 0.001 0.000 1.108 176 F CA -0.900 57.101 58.000 0.001 0.000 1.162 176 F CB 1.056 40.058 39.000 0.002 0.000 1.118 176 F HN -0.173 nan 8.300 nan 0.000 0.510 177 T N 1.839 116.518 114.554 0.207 0.000 2.932 177 T HA 0.086 4.436 4.350 -0.000 0.000 0.312 177 T C -1.761 173.000 174.700 0.102 0.000 1.071 177 T CA -1.336 60.833 62.100 0.116 0.000 1.128 177 T CB 0.908 69.828 68.868 0.086 0.000 0.984 177 T HN 0.335 nan 8.240 nan 0.000 0.549 178 P HA -0.221 nan 4.420 nan 0.000 0.219 178 P C 1.376 178.692 177.300 0.027 0.000 1.153 178 P CA 1.916 65.040 63.100 0.041 0.000 0.865 178 P CB 0.027 31.743 31.700 0.027 0.000 0.788 179 E N -0.815 119.403 120.200 0.030 0.000 2.122 179 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 179 E C 1.725 178.328 176.600 0.005 0.000 0.977 179 E CA 0.730 57.139 56.400 0.014 0.000 0.820 179 E CB -0.796 28.914 29.700 0.017 0.000 0.770 179 E HN 0.082 nan 8.360 nan 0.000 0.462 180 E N 1.192 121.413 120.200 0.035 0.000 2.150 180 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 180 E C 1.803 178.316 176.600 -0.146 0.000 0.985 180 E CA 0.892 57.297 56.400 0.007 0.000 0.814 180 E CB -0.075 29.735 29.700 0.183 0.000 0.752 180 E HN 0.507 nan 8.360 nan 0.000 0.466 181 E N 0.889 121.043 120.200 -0.077 0.000 2.001 181 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 181 E C 1.910 178.429 176.600 -0.135 0.000 1.002 181 E CA 1.089 57.404 56.400 -0.141 0.000 0.819 181 E CB -0.124 29.571 29.700 -0.009 0.000 0.769 181 E HN 0.188 nan 8.360 nan 0.000 0.454 182 A N 0.868 123.647 122.820 -0.068 0.000 2.272 182 A HA -0.069 4.251 4.320 -0.000 0.000 0.213 182 A C 2.062 179.607 177.584 -0.066 0.000 1.183 182 A CA 1.187 53.190 52.037 -0.056 0.000 0.719 182 A CB -0.575 18.407 19.000 -0.029 0.000 0.771 182 A HN 0.335 nan 8.150 nan 0.000 0.484 183 A N -0.541 122.226 122.820 -0.089 0.000 2.272 183 A HA 0.083 4.403 4.320 -0.000 0.000 0.213 183 A C 0.727 178.265 177.584 -0.076 0.000 1.183 183 A CA 0.353 52.343 52.037 -0.079 0.000 0.719 183 A CB -0.657 18.286 19.000 -0.094 0.000 0.771 183 A HN 0.348 nan 8.150 nan 0.000 0.484 184 I N 0.409 120.930 120.570 -0.082 0.000 2.710 184 I HA 0.108 4.278 4.170 -0.000 0.000 0.286 184 I C 1.106 177.192 176.117 -0.053 0.000 1.181 184 I CA -0.090 61.163 61.300 -0.079 0.000 1.430 184 I CB 0.103 38.055 38.000 -0.081 0.000 1.367 184 I HN 0.239 nan 8.210 nan 0.000 0.577 185 R N 0.000 120.471 120.500 -0.049 0.000 2.786 185 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 185 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 185 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535