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 1iru_1_M DATA FIRST_RESID 1 DATA SEQUENCE RFSPYVFNGG TILAIAGEDF AIVASDTRLS EGFSIHTRDS PKCYKLTDKT DATA SEQUENCE VIGcSGFHGD cLTLTKIIEA RLKMYKHSNN KAMTTGAIAA MLSTILYSRR DATA SEQUENCE FFPYYVYNII GGLDEEGKGA VYSFDPVGSY QRDSFKAGGS ASAMLQPLLD DATA SEQUENCE NQVGFKNMQN VEHVPLSLDR AMRLVKDVFI SAAERDVYTG DALRICIVTK DATA SEQUENCE EGIREETVSL RKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.425 176.300 0.208 0.000 0.893 1 R CA 0.000 56.161 56.100 0.102 0.000 0.921 1 R CB 0.000 30.344 30.300 0.073 0.000 0.687 2 F N 2.059 122.007 119.950 -0.003 0.000 2.871 2 F HA 0.499 5.027 4.527 0.001 0.000 0.322 2 F C -1.857 173.935 175.800 -0.014 0.000 1.029 2 F CA -0.548 57.449 58.000 -0.004 0.000 1.197 2 F CB 1.773 40.767 39.000 -0.010 0.000 1.478 2 F HN 0.380 nan 8.300 nan 0.000 0.709 3 S N 6.483 121.769 115.700 -0.690 0.000 2.489 3 S HA 0.678 5.149 4.470 0.001 0.000 0.291 3 S C -1.986 171.962 174.600 -1.087 0.000 1.151 3 S CA -1.325 56.481 58.200 -0.656 0.000 1.082 3 S CB 1.397 64.438 63.200 -0.265 0.000 1.019 3 S HN 0.558 nan 8.310 nan 0.000 0.492 4 P HA 0.220 nan 4.420 nan 0.000 0.261 4 P C -1.000 175.816 177.300 -0.805 0.000 1.352 4 P CA 0.029 62.674 63.100 -0.758 0.000 0.891 4 P CB -0.140 31.295 31.700 -0.442 0.000 1.383 5 Y N -0.303 119.682 120.300 -0.525 0.000 2.562 5 Y HA 0.668 5.218 4.550 0.001 0.000 0.343 5 Y C 0.602 176.223 175.900 -0.464 0.000 1.025 5 Y CA -1.191 56.468 58.100 -0.735 0.000 1.082 5 Y CB 2.029 40.265 38.460 -0.374 0.000 1.264 5 Y HN -0.261 nan 8.280 nan 0.000 0.478 6 V N 1.179 120.981 119.914 -0.186 0.000 3.087 6 V HA 0.597 4.717 4.120 0.001 0.000 0.306 6 V C -2.259 174.106 176.094 0.452 0.000 1.187 6 V CA -1.173 61.249 62.300 0.205 0.000 0.999 6 V CB 2.155 34.149 31.823 0.285 0.000 1.049 6 V HN 0.567 nan 8.190 nan 0.000 0.431 7 F N 4.199 124.294 119.950 0.241 0.000 2.361 7 F HA 0.550 5.077 4.527 0.001 0.000 0.364 7 F C 0.828 176.666 175.800 0.063 0.000 1.117 7 F CA -1.105 56.993 58.000 0.164 0.000 1.071 7 F CB 1.523 40.586 39.000 0.105 0.000 1.188 7 F HN 0.526 nan 8.300 nan 0.000 0.464 8 N N 4.126 122.504 118.700 -0.538 0.000 2.280 8 N HA 0.205 4.946 4.740 0.001 0.000 0.192 8 N C 1.021 176.059 175.510 -0.786 0.000 1.109 8 N CA 0.723 53.501 53.050 -0.454 0.000 0.855 8 N CB 0.436 38.824 38.487 -0.165 0.000 0.974 8 N HN 0.919 nan 8.380 nan 0.000 0.482 9 G N 0.777 108.522 108.800 -1.758 0.000 2.598 9 G HA2 0.066 4.026 3.960 0.001 0.000 0.244 9 G HA3 0.066 4.026 3.960 0.001 0.000 0.244 9 G C 0.073 174.677 174.900 -0.493 0.000 1.302 9 G CA 0.031 44.333 45.100 -1.330 0.000 0.903 9 G HN 0.857 nan 8.290 nan 0.000 0.575 10 G N -2.795 105.887 108.800 -0.197 0.000 2.879 10 G HA2 0.485 4.446 3.960 0.001 0.000 0.686 10 G HA3 0.485 4.446 3.960 0.001 0.000 0.686 10 G C -0.232 174.659 174.900 -0.016 0.000 1.115 10 G CA 0.523 45.592 45.100 -0.051 0.000 0.770 10 G HN 2.100 nan 8.290 nan 0.000 0.601 11 T N 1.652 116.233 114.554 0.044 0.000 2.950 11 T HA 0.821 5.172 4.350 0.001 0.000 0.288 11 T C 0.378 175.185 174.700 0.178 0.000 1.035 11 T CA -0.531 61.592 62.100 0.039 0.000 1.028 11 T CB 1.849 70.651 68.868 -0.110 0.000 1.109 11 T HN 0.726 nan 8.240 nan 0.000 0.514 12 I N 1.707 122.384 120.570 0.179 0.000 2.607 12 I HA 0.515 4.686 4.170 0.001 0.000 0.290 12 I C -1.582 174.685 176.117 0.250 0.000 1.129 12 I CA -0.945 60.501 61.300 0.244 0.000 1.042 12 I CB 2.193 40.291 38.000 0.163 0.000 1.242 12 I HN 0.346 nan 8.210 nan 0.000 0.421 13 L N 6.316 127.722 121.223 0.305 0.000 2.371 13 L HA 1.004 5.344 4.340 0.001 0.000 0.262 13 L C -1.299 175.678 176.870 0.180 0.000 1.006 13 L CA -0.213 54.788 54.840 0.268 0.000 0.818 13 L CB 2.051 44.373 42.059 0.438 0.000 1.354 13 L HN 0.699 nan 8.230 nan 0.000 0.415 14 A N 3.947 126.865 122.820 0.164 0.000 2.566 14 A HA 0.838 5.159 4.320 0.001 0.000 0.297 14 A C -1.812 175.852 177.584 0.135 0.000 1.059 14 A CA -0.315 51.797 52.037 0.126 0.000 0.691 14 A CB 1.138 20.203 19.000 0.107 0.000 1.282 14 A HN 0.534 nan 8.150 nan 0.000 0.401 15 I N 0.656 121.288 120.570 0.104 0.000 2.730 15 I HA 0.738 4.909 4.170 0.001 0.000 0.298 15 I C 0.284 176.365 176.117 -0.059 0.000 1.089 15 I CA -0.407 60.948 61.300 0.091 0.000 1.041 15 I CB 2.296 40.367 38.000 0.119 0.000 1.235 15 I HN 0.886 nan 8.210 nan 0.000 0.423 16 A N 2.986 125.724 122.820 -0.137 0.000 2.330 16 A HA 0.906 5.226 4.320 0.001 0.000 0.313 16 A C -0.125 177.177 177.584 -0.470 0.000 1.124 16 A CA -0.350 51.492 52.037 -0.326 0.000 0.774 16 A CB 0.907 19.778 19.000 -0.215 0.000 1.198 16 A HN 0.855 nan 8.150 nan 0.000 0.465 17 G N -0.019 108.177 108.800 -1.007 0.000 2.667 17 G HA2 0.501 4.462 3.960 0.001 0.000 0.310 17 G HA3 0.501 4.462 3.960 0.001 0.000 0.310 17 G C 0.312 174.985 174.900 -0.378 0.000 1.259 17 G CA -0.378 44.248 45.100 -0.790 0.000 1.019 17 G HN 0.569 nan 8.290 nan 0.000 0.496 18 E N 0.510 120.672 120.200 -0.063 0.000 2.068 18 E HA -0.193 4.157 4.350 0.001 0.000 0.207 18 E C 1.101 177.707 176.600 0.010 0.000 1.032 18 E CA 1.968 58.374 56.400 0.009 0.000 0.839 18 E CB 0.008 29.759 29.700 0.085 0.000 0.758 18 E HN 0.673 nan 8.360 nan 0.000 0.457 19 D N -1.233 119.236 120.400 0.114 0.000 2.696 19 D HA 0.148 4.788 4.640 0.001 0.000 0.269 19 D C -0.050 176.385 176.300 0.226 0.000 1.319 19 D CA -0.526 53.554 54.000 0.134 0.000 0.826 19 D CB -0.801 40.086 40.800 0.144 0.000 1.086 19 D HN 0.129 nan 8.370 nan 0.000 0.481 20 F N -1.590 118.369 119.950 0.015 0.000 2.719 20 F HA 0.801 5.328 4.527 0.001 0.000 0.309 20 F C -2.175 173.636 175.800 0.018 0.000 1.138 20 F CA -1.502 56.507 58.000 0.014 0.000 0.943 20 F CB 1.090 40.096 39.000 0.010 0.000 1.304 20 F HN 0.005 nan 8.300 nan 0.000 0.445 21 A N 2.911 125.734 122.820 0.005 0.000 2.393 21 A HA 0.860 5.181 4.320 0.001 0.000 0.306 21 A C -1.517 176.145 177.584 0.130 0.000 1.050 21 A CA -0.787 51.220 52.037 -0.050 0.000 0.724 21 A CB 1.284 20.266 19.000 -0.030 0.000 1.248 21 A HN 0.815 nan 8.150 nan 0.000 0.424 22 I N 1.853 122.497 120.570 0.125 0.000 2.474 22 I HA 0.522 4.693 4.170 0.001 0.000 0.294 22 I C -0.989 175.176 176.117 0.081 0.000 1.005 22 I CA -0.985 60.394 61.300 0.133 0.000 1.113 22 I CB 2.204 40.308 38.000 0.172 0.000 1.289 22 I HN 0.314 nan 8.210 nan 0.000 0.436 23 V N 5.184 125.131 119.914 0.053 0.000 2.482 23 V HA 0.723 4.843 4.120 0.001 0.000 0.295 23 V C -0.177 175.916 176.094 -0.001 0.000 1.026 23 V CA -0.388 61.940 62.300 0.047 0.000 0.856 23 V CB 1.503 33.360 31.823 0.056 0.000 1.001 23 V HN 0.844 nan 8.190 nan 0.000 0.424 24 A N 3.970 126.776 122.820 -0.024 0.000 2.413 24 A HA 1.054 5.375 4.320 0.001 0.000 0.307 24 A C -0.272 177.262 177.584 -0.084 0.000 1.087 24 A CA -0.306 51.626 52.037 -0.176 0.000 0.750 24 A CB 2.156 20.887 19.000 -0.447 0.000 1.296 24 A HN 1.298 nan 8.150 nan 0.000 0.423 25 S N 0.312 115.928 115.700 -0.140 0.000 2.547 25 S HA 0.584 5.055 4.470 0.001 0.000 0.270 25 S C -0.845 173.849 174.600 0.157 0.000 1.150 25 S CA -0.364 57.935 58.200 0.166 0.000 0.850 25 S CB 0.870 64.148 63.200 0.131 0.000 1.118 25 S HN 1.022 nan 8.310 nan 0.000 0.461 26 D N 0.545 121.195 120.400 0.417 0.000 2.356 26 D HA 0.409 5.050 4.640 0.001 0.000 0.258 26 D C 1.109 177.484 176.300 0.125 0.000 1.279 26 D CA 0.205 54.370 54.000 0.275 0.000 1.016 26 D CB 0.034 40.997 40.800 0.271 0.000 1.107 26 D HN 0.756 nan 8.370 nan 0.000 0.544 27 T N -4.886 109.719 114.554 0.084 0.000 3.170 27 T HA 0.149 4.500 4.350 0.001 0.000 0.288 27 T C 0.440 175.157 174.700 0.028 0.000 0.992 27 T CA -0.692 61.435 62.100 0.045 0.000 0.909 27 T CB -0.236 68.649 68.868 0.029 0.000 1.133 27 T HN 0.451 nan 8.240 nan 0.000 0.530 28 R N 1.128 121.652 120.500 0.040 0.000 2.308 28 R HA 0.595 4.936 4.340 0.001 0.000 0.305 28 R C -1.289 175.009 176.300 -0.004 0.000 1.053 28 R CA -0.779 55.338 56.100 0.028 0.000 0.957 28 R CB 0.543 30.875 30.300 0.054 0.000 1.022 28 R HN 0.274 nan 8.270 nan 0.000 0.461 29 L N 4.246 125.458 121.223 -0.018 0.000 2.316 29 L HA 0.410 4.751 4.340 0.001 0.000 0.280 29 L C -1.146 175.751 176.870 0.046 0.000 1.006 29 L CA 0.102 54.908 54.840 -0.057 0.000 0.836 29 L CB 1.676 43.641 42.059 -0.156 0.000 1.221 29 L HN 0.846 nan 8.230 nan 0.000 0.418 30 S N 2.898 118.631 115.700 0.055 0.000 2.745 30 S HA 0.847 5.317 4.470 0.001 0.000 0.306 30 S C -0.882 173.809 174.600 0.152 0.000 1.137 30 S CA -0.844 57.418 58.200 0.105 0.000 0.900 30 S CB 2.135 65.419 63.200 0.140 0.000 1.176 30 S HN 0.630 nan 8.310 nan 0.000 0.520 31 E N -0.781 119.484 120.200 0.108 0.000 2.406 31 E HA 0.463 4.813 4.350 0.001 0.000 0.297 31 E C 0.243 176.904 176.600 0.102 0.000 0.917 31 E CA 0.119 56.610 56.400 0.151 0.000 0.795 31 E CB 0.785 30.635 29.700 0.249 0.000 1.285 31 E HN 1.292 nan 8.360 nan 0.000 0.400 32 G N 3.563 112.432 108.800 0.114 0.000 2.536 32 G HA2 -0.341 3.619 3.960 0.001 0.000 0.277 32 G HA3 -0.341 3.619 3.960 0.001 0.000 0.277 32 G C 0.021 174.837 174.900 -0.140 0.000 1.155 32 G CA 0.444 45.580 45.100 0.059 0.000 0.960 32 G HN 0.497 nan 8.290 nan 0.000 0.544 33 F N 2.815 122.801 119.950 0.060 0.000 2.735 33 F HA 0.580 5.108 4.527 0.001 0.000 0.304 33 F C 1.055 176.850 175.800 -0.009 0.000 1.119 33 F CA 0.395 58.406 58.000 0.017 0.000 1.280 33 F CB 1.093 40.095 39.000 0.003 0.000 0.994 33 F HN 0.373 nan 8.300 nan 0.000 0.520 34 S N 0.199 115.958 115.700 0.097 0.000 2.739 34 S HA 0.694 5.165 4.470 0.001 0.000 0.306 34 S C -0.471 174.105 174.600 -0.040 0.000 1.115 34 S CA -0.610 57.597 58.200 0.011 0.000 0.985 34 S CB 2.132 65.303 63.200 -0.050 0.000 1.133 34 S HN -0.032 nan 8.310 nan 0.000 0.541 35 I N 1.618 122.148 120.570 -0.066 0.000 2.418 35 I HA 0.305 4.476 4.170 0.001 0.000 0.287 35 I C 0.719 176.786 176.117 -0.083 0.000 1.008 35 I CA -0.587 60.687 61.300 -0.043 0.000 1.104 35 I CB 1.384 39.383 38.000 -0.001 0.000 1.264 35 I HN 0.720 nan 8.210 nan 0.000 0.438 36 H N 3.128 122.200 119.070 0.003 0.000 2.307 36 H HA 0.039 4.595 4.556 0.001 0.000 0.303 36 H C 0.783 176.100 175.328 -0.018 0.000 1.073 36 H CA 1.182 57.225 56.048 -0.010 0.000 1.338 36 H CB 0.705 30.444 29.762 -0.038 0.000 1.389 36 H HN 0.567 nan 8.280 nan 0.000 0.503 37 T N -1.129 113.483 114.554 0.097 0.000 2.889 37 T HA 0.314 4.665 4.350 0.001 0.000 0.315 37 T C 0.378 175.091 174.700 0.022 0.000 1.291 37 T CA -0.712 61.413 62.100 0.041 0.000 1.028 37 T CB 1.680 70.559 68.868 0.018 0.000 1.235 37 T HN 0.124 nan 8.240 nan 0.000 0.491 38 R N 0.973 121.485 120.500 0.018 0.000 2.280 38 R HA 0.160 4.501 4.340 0.001 0.000 0.195 38 R C -0.287 176.022 176.300 0.014 0.000 0.935 38 R CA 0.243 56.354 56.100 0.018 0.000 1.033 38 R CB 0.192 30.503 30.300 0.019 0.000 0.964 38 R HN 0.533 nan 8.270 nan 0.000 0.489 39 D N 0.649 121.054 120.400 0.009 0.000 2.514 39 D HA 0.072 4.713 4.640 0.001 0.000 0.267 39 D C -1.182 175.118 176.300 0.000 0.000 1.165 39 D CA -0.097 53.908 54.000 0.007 0.000 0.958 39 D CB 0.660 41.466 40.800 0.009 0.000 0.992 39 D HN -0.157 nan 8.370 nan 0.000 0.506 40 S N 3.627 119.324 115.700 -0.005 0.000 2.293 40 S HA 0.350 4.821 4.470 0.001 0.000 0.154 40 S C -2.825 171.780 174.600 0.007 0.000 1.602 40 S CA -1.128 57.062 58.200 -0.017 0.000 1.260 40 S CB 0.599 63.743 63.200 -0.092 0.000 1.270 40 S HN 0.214 nan 8.310 nan 0.000 0.416 41 P HA 0.272 nan 4.420 nan 0.000 0.271 41 P C -0.171 177.166 177.300 0.062 0.000 1.218 41 P CA -0.367 62.758 63.100 0.042 0.000 0.780 41 P CB 0.715 32.436 31.700 0.034 0.000 0.901 42 K N 0.455 120.893 120.400 0.063 0.000 2.410 42 K HA 0.168 4.489 4.320 0.001 0.000 0.200 42 K C 0.120 176.765 176.600 0.075 0.000 1.023 42 K CA 0.037 56.364 56.287 0.067 0.000 1.149 42 K CB -0.676 31.862 32.500 0.063 0.000 0.859 42 K HN 0.417 nan 8.250 nan 0.000 0.514 43 C N 1.152 120.502 119.300 0.083 0.000 2.319 43 C HA 0.504 4.965 4.460 0.001 0.000 0.335 43 C C -0.242 174.841 174.990 0.156 0.000 1.274 43 C CA -0.858 58.214 59.018 0.090 0.000 1.806 43 C CB -0.704 27.062 27.740 0.044 0.000 2.329 43 C HN 0.407 nan 8.230 nan 0.000 0.524 44 Y N 0.654 120.940 120.300 -0.024 0.000 2.470 44 Y HA 0.538 5.088 4.550 0.001 0.000 0.341 44 Y C 0.076 175.955 175.900 -0.035 0.000 1.021 44 Y CA -0.426 57.654 58.100 -0.035 0.000 1.025 44 Y CB 0.971 39.399 38.460 -0.053 0.000 1.266 44 Y HN 0.677 nan 8.280 nan 0.000 0.448 45 K N 5.239 125.409 120.400 -0.384 0.000 2.312 45 K HA 0.470 4.791 4.320 0.001 0.000 0.287 45 K C -0.328 176.174 176.600 -0.164 0.000 1.062 45 K CA -0.141 56.001 56.287 -0.240 0.000 0.934 45 K CB 0.109 32.446 32.500 -0.271 0.000 1.027 45 K HN 0.892 nan 8.250 nan 0.000 0.478 46 L N 1.027 122.223 121.223 -0.046 0.000 2.269 46 L HA 0.120 4.461 4.340 0.001 0.000 0.200 46 L C 1.547 178.389 176.870 -0.047 0.000 1.069 46 L CA 1.133 55.965 54.840 -0.014 0.000 0.804 46 L CB 0.324 42.374 42.059 -0.014 0.000 0.987 46 L HN 0.940 nan 8.230 nan 0.000 0.468 47 T N -5.959 108.564 114.554 -0.052 0.000 2.626 47 T HA 0.222 4.572 4.350 0.001 0.000 0.279 47 T C 0.130 174.803 174.700 -0.045 0.000 0.983 47 T CA -0.628 61.442 62.100 -0.050 0.000 1.059 47 T CB 1.230 70.068 68.868 -0.051 0.000 1.396 47 T HN -0.152 nan 8.240 nan 0.000 0.519 48 D N 0.597 120.977 120.400 -0.034 0.000 2.363 48 D HA 0.072 4.713 4.640 0.001 0.000 0.220 48 D C 0.973 177.264 176.300 -0.014 0.000 0.994 48 D CA 0.750 54.735 54.000 -0.025 0.000 0.890 48 D CB 0.140 40.929 40.800 -0.018 0.000 0.906 48 D HN 0.734 nan 8.370 nan 0.000 0.530 49 K N -0.980 119.413 120.400 -0.012 0.000 2.761 49 K HA 0.216 4.536 4.320 0.001 0.000 0.196 49 K C -0.529 176.076 176.600 0.007 0.000 1.134 49 K CA -0.417 55.872 56.287 0.003 0.000 1.082 49 K CB 0.555 33.060 32.500 0.008 0.000 0.768 49 K HN -0.276 nan 8.250 nan 0.000 0.475 50 T N 0.886 115.438 114.554 -0.003 0.000 3.143 50 T HA 0.330 4.681 4.350 0.001 0.000 0.312 50 T C -1.099 173.602 174.700 0.002 0.000 0.986 50 T CA -0.577 61.526 62.100 0.005 0.000 1.024 50 T CB 2.051 70.910 68.868 -0.016 0.000 1.030 50 T HN 0.000 nan 8.240 nan 0.000 0.448 51 V N 4.114 124.043 119.914 0.025 0.000 2.680 51 V HA 0.666 4.787 4.120 0.001 0.000 0.309 51 V C -0.444 175.682 176.094 0.054 0.000 1.052 51 V CA -0.913 61.404 62.300 0.028 0.000 0.908 51 V CB 2.226 34.063 31.823 0.024 0.000 1.001 51 V HN 0.869 nan 8.190 nan 0.000 0.431 52 I N 2.010 122.616 120.570 0.060 0.000 2.608 52 I HA 0.849 5.020 4.170 0.001 0.000 0.295 52 I C 0.099 176.255 176.117 0.065 0.000 1.049 52 I CA -0.334 60.999 61.300 0.055 0.000 1.063 52 I CB 2.102 40.103 38.000 0.000 0.000 1.248 52 I HN 0.765 nan 8.210 nan 0.000 0.424 53 G N 5.335 114.174 108.800 0.065 0.000 2.530 53 G HA2 0.560 4.521 3.960 0.001 0.000 0.316 53 G HA3 0.560 4.521 3.960 0.001 0.000 0.316 53 G C -1.871 173.056 174.900 0.044 0.000 1.298 53 G CA -0.370 44.769 45.100 0.066 0.000 0.948 53 G HN 0.674 nan 8.290 nan 0.000 0.486 54 c N 2.557 121.165 118.600 0.013 0.000 2.441 54 c HA 0.906 5.477 4.570 0.001 0.000 0.318 54 c C 0.271 174.362 174.090 0.003 0.000 1.222 54 c CA -0.348 55.971 56.329 -0.018 0.000 1.474 54 c CB 0.423 42.866 42.510 -0.111 0.000 2.125 54 c HN 1.035 nan 8.230 nan 0.000 0.479 55 S N 4.287 120.008 115.700 0.035 0.000 2.599 55 S HA 0.994 5.465 4.470 0.001 0.000 0.287 55 S C 0.059 174.664 174.600 0.009 0.000 1.105 55 S CA 0.326 58.539 58.200 0.022 0.000 0.899 55 S CB 1.648 64.882 63.200 0.057 0.000 1.100 55 S HN 2.428 nan 8.310 nan 0.000 0.482 56 G N 1.201 109.932 108.800 -0.115 0.000 2.145 56 G HA2 0.020 3.981 3.960 0.001 0.000 0.203 56 G HA3 0.020 3.981 3.960 0.001 0.000 0.203 56 G C -1.016 173.723 174.900 -0.267 0.000 1.096 56 G CA -0.238 44.686 45.100 -0.293 0.000 1.282 56 G HN 1.408 nan 8.290 nan 0.000 0.474 57 F N 2.875 122.604 119.950 -0.367 0.000 2.371 57 F HA 0.658 5.186 4.527 0.001 0.000 0.363 57 F C 1.301 177.087 175.800 -0.023 0.000 1.122 57 F CA -0.454 57.506 58.000 -0.067 0.000 1.129 57 F CB 0.564 39.676 39.000 0.187 0.000 1.173 57 F HN 0.624 nan 8.300 nan 0.000 0.489 58 H N 4.057 122.900 119.070 -0.377 0.000 2.456 58 H HA -0.092 4.465 4.556 0.001 0.000 0.296 58 H C 1.869 176.770 175.328 -0.711 0.000 1.079 58 H CA 1.515 57.294 56.048 -0.448 0.000 1.322 58 H CB 0.175 29.766 29.762 -0.284 0.000 1.388 58 H HN 0.862 nan 8.280 nan 0.000 0.538 59 G N 0.328 108.264 108.800 -1.439 0.000 2.418 59 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 59 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 59 G C 1.357 175.750 174.900 -0.845 0.000 1.158 59 G CA 0.866 45.228 45.100 -1.230 0.000 0.771 59 G HN 0.394 nan 8.290 nan 0.000 0.545 60 D N -0.195 119.686 120.400 -0.865 0.000 2.137 60 D HA -0.039 4.601 4.640 0.001 0.000 0.202 60 D C 2.564 178.661 176.300 -0.338 0.000 0.970 60 D CA 0.483 54.348 54.000 -0.225 0.000 0.837 60 D CB -0.432 40.496 40.800 0.214 0.000 0.981 60 D HN 0.246 nan 8.370 nan 0.000 0.475 61 c N 0.663 119.012 118.600 -0.418 0.000 2.413 61 c HA -0.089 4.482 4.570 0.001 0.000 0.276 61 c C 2.890 176.696 174.090 -0.474 0.000 1.248 61 c CA 0.313 56.394 56.329 -0.413 0.000 1.742 61 c CB -1.043 41.239 42.510 -0.381 0.000 2.017 61 c HN 0.352 nan 8.230 nan 0.000 0.481 62 L N 0.164 121.041 121.223 -0.577 0.000 1.994 62 L HA -0.158 4.182 4.340 0.001 0.000 0.208 62 L C 2.718 179.374 176.870 -0.357 0.000 1.071 62 L CA 1.978 56.526 54.840 -0.488 0.000 0.745 62 L CB -1.267 40.502 42.059 -0.483 0.000 0.892 62 L HN 0.355 nan 8.230 nan 0.000 0.431 63 T N 0.229 114.600 114.554 -0.305 0.000 2.708 63 T HA -0.198 4.153 4.350 0.001 0.000 0.266 63 T C 1.831 176.371 174.700 -0.267 0.000 1.037 63 T CA 1.235 63.208 62.100 -0.212 0.000 1.146 63 T CB -0.331 68.476 68.868 -0.101 0.000 0.865 63 T HN 0.078 nan 8.240 nan 0.000 0.435 64 L N 1.359 122.347 121.223 -0.392 0.000 2.012 64 L HA -0.107 4.234 4.340 0.001 0.000 0.210 64 L C 2.533 179.182 176.870 -0.369 0.000 1.073 64 L CA 1.921 56.459 54.840 -0.504 0.000 0.748 64 L CB -1.464 40.204 42.059 -0.652 0.000 0.891 64 L HN 0.209 nan 8.230 nan 0.000 0.431 65 T N -0.128 114.209 114.554 -0.363 0.000 2.665 65 T HA -0.238 4.113 4.350 0.001 0.000 0.268 65 T C 1.832 176.360 174.700 -0.286 0.000 1.035 65 T CA 1.949 63.837 62.100 -0.354 0.000 1.151 65 T CB -0.209 68.369 68.868 -0.485 0.000 0.862 65 T HN 0.391 nan 8.240 nan 0.000 0.438 66 K N 0.437 120.682 120.400 -0.259 0.000 2.148 66 K HA 0.060 4.381 4.320 0.001 0.000 0.204 66 K C 2.227 178.747 176.600 -0.132 0.000 1.050 66 K CA 0.937 57.118 56.287 -0.176 0.000 0.942 66 K CB -0.293 32.117 32.500 -0.151 0.000 0.724 66 K HN 0.372 nan 8.250 nan 0.000 0.446 67 I N 1.102 121.581 120.570 -0.152 0.000 2.202 67 I HA -0.255 3.916 4.170 0.001 0.000 0.242 67 I C 2.256 178.303 176.117 -0.117 0.000 1.091 67 I CA 1.158 62.388 61.300 -0.117 0.000 1.368 67 I CB -0.255 37.669 38.000 -0.127 0.000 1.058 67 I HN 0.066 nan 8.210 nan 0.000 0.410 68 I N 0.669 121.144 120.570 -0.158 0.000 2.163 68 I HA -0.297 3.874 4.170 0.001 0.000 0.243 68 I C 2.491 178.552 176.117 -0.093 0.000 1.085 68 I CA 1.555 62.770 61.300 -0.141 0.000 1.347 68 I CB -0.557 37.340 38.000 -0.173 0.000 1.044 68 I HN 0.261 nan 8.210 nan 0.000 0.408 69 E N 1.130 121.283 120.200 -0.077 0.000 2.049 69 E HA -0.280 4.071 4.350 0.001 0.000 0.198 69 E C 2.377 178.958 176.600 -0.031 0.000 1.007 69 E CA 1.566 57.947 56.400 -0.033 0.000 0.809 69 E CB -0.296 29.399 29.700 -0.009 0.000 0.749 69 E HN 0.555 nan 8.360 nan 0.000 0.450 70 A N 1.639 124.439 122.820 -0.033 0.000 1.883 70 A HA -0.214 4.107 4.320 0.001 0.000 0.217 70 A C 2.104 179.683 177.584 -0.008 0.000 1.186 70 A CA 1.435 53.464 52.037 -0.013 0.000 0.624 70 A CB -0.503 18.490 19.000 -0.012 0.000 0.822 70 A HN 0.094 nan 8.150 nan 0.000 0.444 71 R N -0.619 119.869 120.500 -0.021 0.000 2.152 71 R HA -0.039 4.302 4.340 0.001 0.000 0.232 71 R C 1.972 178.277 176.300 0.008 0.000 1.117 71 R CA 1.157 57.254 56.100 -0.004 0.000 0.981 71 R CB -0.454 29.832 30.300 -0.022 0.000 0.870 71 R HN 0.545 nan 8.270 nan 0.000 0.451 72 L N 0.541 121.746 121.223 -0.031 0.000 2.056 72 L HA -0.161 4.180 4.340 0.001 0.000 0.207 72 L C 2.362 179.220 176.870 -0.020 0.000 1.078 72 L CA 1.314 56.129 54.840 -0.042 0.000 0.749 72 L CB -0.442 41.572 42.059 -0.075 0.000 0.901 72 L HN 0.132 nan 8.230 nan 0.000 0.433 73 K N 0.002 120.369 120.400 -0.056 0.000 2.063 73 K HA -0.180 4.141 4.320 0.001 0.000 0.208 73 K C 2.111 178.593 176.600 -0.196 0.000 1.048 73 K CA 1.508 57.699 56.287 -0.159 0.000 0.928 73 K CB -0.199 32.248 32.500 -0.089 0.000 0.713 73 K HN 0.311 nan 8.250 nan 0.000 0.442 74 M N -0.552 119.048 119.600 0.001 0.000 2.086 74 M HA -0.215 4.266 4.480 0.001 0.000 0.261 74 M C 2.236 178.584 176.300 0.080 0.000 1.067 74 M CA 1.675 57.028 55.300 0.088 0.000 1.116 74 M CB -0.592 32.061 32.600 0.089 0.000 1.348 74 M HN 0.127 nan 8.290 nan 0.000 0.407 75 Y N 1.100 121.373 120.300 -0.045 0.000 2.165 75 Y HA -0.299 4.252 4.550 0.001 0.000 0.286 75 Y C 2.492 178.362 175.900 -0.050 0.000 1.155 75 Y CA 1.920 59.998 58.100 -0.038 0.000 1.164 75 Y CB -0.090 38.343 38.460 -0.046 0.000 0.978 75 Y HN 0.073 nan 8.280 nan 0.000 0.513 76 K N -0.984 119.491 120.400 0.125 0.000 2.026 76 K HA -0.230 4.090 4.320 0.001 0.000 0.208 76 K C 1.987 178.556 176.600 -0.051 0.000 1.048 76 K CA 1.745 58.038 56.287 0.009 0.000 0.929 76 K CB -0.291 32.147 32.500 -0.103 0.000 0.713 76 K HN 0.436 nan 8.250 nan 0.000 0.439 77 H N -0.592 118.486 119.070 0.013 0.000 2.387 77 H HA -0.082 4.474 4.556 0.001 0.000 0.299 77 H C 2.337 177.637 175.328 -0.046 0.000 1.099 77 H CA 1.364 57.406 56.048 -0.012 0.000 1.315 77 H CB -0.302 29.457 29.762 -0.005 0.000 1.380 77 H HN 0.173 nan 8.280 nan 0.000 0.513 78 S N 0.183 115.906 115.700 0.038 0.000 2.371 78 S HA -0.078 4.393 4.470 0.001 0.000 0.224 78 S C 1.423 175.936 174.600 -0.145 0.000 1.029 78 S CA 1.159 59.323 58.200 -0.061 0.000 0.978 78 S CB 0.071 63.212 63.200 -0.098 0.000 0.833 78 S HN 0.493 nan 8.310 nan 0.000 0.466 79 N N 1.070 119.617 118.700 -0.256 0.000 2.184 79 N HA 0.296 5.036 4.740 0.001 0.000 0.206 79 N C -0.269 175.169 175.510 -0.119 0.000 1.151 79 N CA -0.022 52.873 53.050 -0.257 0.000 0.878 79 N CB 0.424 38.600 38.487 -0.518 0.000 1.014 79 N HN 0.215 nan 8.380 nan 0.000 0.512 80 N N 0.283 118.946 118.700 -0.061 0.000 2.800 80 N HA -0.189 4.552 4.740 0.001 0.000 0.250 80 N C -0.698 174.823 175.510 0.019 0.000 1.078 80 N CA 1.273 54.320 53.050 -0.006 0.000 0.804 80 N CB -1.131 37.353 38.487 -0.005 0.000 1.135 80 N HN 0.580 nan 8.380 nan 0.000 0.565 81 K N -1.498 118.932 120.400 0.049 0.000 2.495 81 K HA 0.822 5.143 4.320 0.001 0.000 0.268 81 K C -0.765 175.953 176.600 0.197 0.000 1.008 81 K CA -0.562 55.789 56.287 0.106 0.000 0.882 81 K CB 1.812 34.380 32.500 0.113 0.000 1.443 81 K HN -0.052 nan 8.250 nan 0.000 0.447 82 A N 1.512 124.405 122.820 0.122 0.000 2.271 82 A HA 0.479 4.799 4.320 0.001 0.000 0.288 82 A C -0.111 177.465 177.584 -0.013 0.000 1.094 82 A CA -0.808 51.266 52.037 0.061 0.000 0.828 82 A CB 0.287 19.287 19.000 0.000 0.000 1.091 82 A HN 0.732 nan 8.150 nan 0.000 0.493 83 M N 1.889 121.335 119.600 -0.256 0.000 2.185 83 M HA 0.194 4.675 4.480 0.001 0.000 0.357 83 M C 0.792 176.947 176.300 -0.242 0.000 1.260 83 M CA -0.067 54.925 55.300 -0.513 0.000 1.124 83 M CB 0.938 33.117 32.600 -0.702 0.000 1.600 83 M HN 0.885 nan 8.290 nan 0.000 0.467 84 T N -0.075 114.370 114.554 -0.181 0.000 2.919 84 T HA 0.109 4.459 4.350 0.001 0.000 0.302 84 T C 1.125 175.764 174.700 -0.102 0.000 1.031 84 T CA -0.624 61.424 62.100 -0.086 0.000 1.127 84 T CB 0.839 69.688 68.868 -0.032 0.000 0.952 84 T HN 0.749 nan 8.240 nan 0.000 0.540 85 T N 3.176 117.701 114.554 -0.048 0.000 2.680 85 T HA -0.136 4.215 4.350 0.001 0.000 0.268 85 T C 2.217 176.841 174.700 -0.126 0.000 1.033 85 T CA 2.047 64.125 62.100 -0.037 0.000 1.152 85 T CB -0.987 67.926 68.868 0.075 0.000 0.859 85 T HN 0.903 nan 8.240 nan 0.000 0.452 86 G N 0.594 109.349 108.800 -0.074 0.000 2.408 86 G HA2 0.035 3.995 3.960 0.001 0.000 0.217 86 G HA3 0.035 3.995 3.960 0.001 0.000 0.217 86 G C 1.793 176.586 174.900 -0.180 0.000 1.150 86 G CA 0.829 45.843 45.100 -0.142 0.000 0.776 86 G HN 0.607 nan 8.290 nan 0.000 0.542 87 A N 0.680 123.416 122.820 -0.139 0.000 1.929 87 A HA 0.147 4.467 4.320 0.001 0.000 0.216 87 A C 2.361 179.819 177.584 -0.209 0.000 1.176 87 A CA 0.941 52.890 52.037 -0.147 0.000 0.628 87 A CB -0.290 18.612 19.000 -0.163 0.000 0.816 87 A HN 0.358 nan 8.150 nan 0.000 0.444 88 I N -0.161 120.263 120.570 -0.243 0.000 2.208 88 I HA -0.306 3.864 4.170 0.001 0.000 0.245 88 I C 2.961 178.923 176.117 -0.258 0.000 1.097 88 I CA 1.108 62.263 61.300 -0.242 0.000 1.363 88 I CB -0.344 37.532 38.000 -0.207 0.000 1.051 88 I HN 0.375 nan 8.210 nan 0.000 0.413 89 A N 0.722 123.355 122.820 -0.310 0.000 1.902 89 A HA -0.145 4.175 4.320 0.001 0.000 0.217 89 A C 2.549 179.875 177.584 -0.430 0.000 1.181 89 A CA 1.797 53.638 52.037 -0.328 0.000 0.623 89 A CB -0.763 17.786 19.000 -0.751 0.000 0.818 89 A HN 0.434 nan 8.150 nan 0.000 0.443 90 A N -0.669 121.963 122.820 -0.313 0.000 1.902 90 A HA -0.119 4.202 4.320 0.001 0.000 0.217 90 A C 2.284 179.768 177.584 -0.166 0.000 1.181 90 A CA 1.864 53.789 52.037 -0.187 0.000 0.623 90 A CB -0.525 18.457 19.000 -0.030 0.000 0.818 90 A HN 0.614 nan 8.150 nan 0.000 0.443 91 M N -0.913 118.590 119.600 -0.162 0.000 2.067 91 M HA -0.125 4.356 4.480 0.001 0.000 0.260 91 M C 2.082 178.281 176.300 -0.168 0.000 1.069 91 M CA 2.048 57.272 55.300 -0.128 0.000 1.117 91 M CB -0.253 32.270 32.600 -0.129 0.000 1.334 91 M HN 0.372 nan 8.290 nan 0.000 0.407 92 L N 0.185 121.247 121.223 -0.269 0.000 2.137 92 L HA -0.210 4.130 4.340 0.001 0.000 0.213 92 L C 2.412 179.109 176.870 -0.290 0.000 1.085 92 L CA 2.245 56.861 54.840 -0.374 0.000 0.760 92 L CB -1.024 40.623 42.059 -0.687 0.000 0.893 92 L HN 0.431 nan 8.230 nan 0.000 0.434 93 S N -1.503 114.073 115.700 -0.205 0.000 2.356 93 S HA -0.196 4.275 4.470 0.001 0.000 0.223 93 S C 2.053 176.686 174.600 0.055 0.000 1.032 93 S CA 1.853 60.034 58.200 -0.031 0.000 1.005 93 S CB -0.528 62.631 63.200 -0.069 0.000 0.867 93 S HN 0.805 nan 8.310 nan 0.000 0.449 94 T N 0.057 114.625 114.554 0.023 0.000 2.904 94 T HA 0.082 4.433 4.350 0.001 0.000 0.267 94 T C 1.827 176.583 174.700 0.094 0.000 1.059 94 T CA 1.135 63.284 62.100 0.081 0.000 1.137 94 T CB -0.620 68.276 68.868 0.048 0.000 0.879 94 T HN 0.438 nan 8.240 nan 0.000 0.467 95 I N 0.929 121.513 120.570 0.024 0.000 2.226 95 I HA -0.069 4.101 4.170 0.001 0.000 0.245 95 I C 2.531 178.719 176.117 0.119 0.000 1.100 95 I CA 1.196 62.517 61.300 0.036 0.000 1.374 95 I CB -0.387 37.573 38.000 -0.067 0.000 1.057 95 I HN 0.218 nan 8.210 nan 0.000 0.413 96 L N -0.796 120.473 121.223 0.077 0.000 2.093 96 L HA -0.240 4.101 4.340 0.001 0.000 0.208 96 L C 2.552 179.513 176.870 0.151 0.000 1.085 96 L CA 1.323 56.258 54.840 0.157 0.000 0.755 96 L CB -0.630 41.482 42.059 0.087 0.000 0.904 96 L HN 0.226 nan 8.230 nan 0.000 0.435 97 Y N 0.669 120.989 120.300 0.034 0.000 2.439 97 Y HA -0.192 4.358 4.550 0.001 0.000 0.292 97 Y C 2.859 178.747 175.900 -0.019 0.000 1.130 97 Y CA 0.981 59.079 58.100 -0.004 0.000 1.254 97 Y CB -0.115 38.349 38.460 0.007 0.000 1.000 97 Y HN 0.249 nan 8.280 nan 0.000 0.554 98 S N -0.735 114.999 115.700 0.056 0.000 2.442 98 S HA -0.094 4.377 4.470 0.001 0.000 0.236 98 S C 1.542 176.081 174.600 -0.102 0.000 1.007 98 S CA 0.668 58.871 58.200 0.007 0.000 0.965 98 S CB -0.159 63.076 63.200 0.060 0.000 0.773 98 S HN 0.234 nan 8.310 nan 0.000 0.504 99 R N 0.780 121.176 120.500 -0.174 0.000 2.586 99 R HA 0.343 4.684 4.340 0.001 0.000 0.306 99 R C 1.527 177.649 176.300 -0.296 0.000 1.079 99 R CA -0.146 55.799 56.100 -0.258 0.000 1.083 99 R CB -0.286 29.700 30.300 -0.524 0.000 1.306 99 R HN 0.359 nan 8.270 nan 0.000 0.567 100 R N 0.303 120.487 120.500 -0.527 0.000 2.133 100 R HA -0.117 4.223 4.340 0.001 0.000 0.247 100 R C 0.689 176.527 176.300 -0.769 0.000 1.151 100 R CA 1.798 57.377 56.100 -0.868 0.000 0.971 100 R CB -0.370 28.979 30.300 -1.585 0.000 0.866 100 R HN 0.166 nan 8.270 nan 0.000 0.447 101 F N -1.825 118.066 119.950 -0.097 0.000 2.664 101 F HA 0.300 4.827 4.527 0.001 0.000 0.303 101 F C 0.137 175.991 175.800 0.090 0.000 1.092 101 F CA -0.356 57.632 58.000 -0.019 0.000 1.305 101 F CB 0.609 39.590 39.000 -0.032 0.000 1.054 101 F HN -0.096 nan 8.300 nan 0.000 0.565 102 F N 1.666 121.601 119.950 -0.026 0.000 2.806 102 F HA 0.403 4.931 4.527 0.001 0.000 0.394 102 F C -3.011 172.742 175.800 -0.079 0.000 1.352 102 F CA -3.431 54.558 58.000 -0.019 0.000 1.122 102 F CB -0.186 38.786 39.000 -0.046 0.000 2.253 102 F HN -0.209 nan 8.300 nan 0.000 0.553 103 P HA -0.065 nan 4.420 nan 0.000 0.266 103 P C -0.953 176.362 177.300 0.025 0.000 1.186 103 P CA 0.780 63.880 63.100 0.000 0.000 0.767 103 P CB 0.296 32.013 31.700 0.029 0.000 0.820 104 Y N 1.095 121.413 120.300 0.030 0.000 2.452 104 Y HA 0.115 4.666 4.550 0.001 0.000 0.348 104 Y C 0.758 176.744 175.900 0.142 0.000 0.985 104 Y CA -0.369 57.775 58.100 0.074 0.000 1.214 104 Y CB 0.145 38.584 38.460 -0.036 0.000 1.136 104 Y HN 0.351 nan 8.280 nan 0.000 0.523 105 Y N 5.029 125.488 120.300 0.265 0.000 2.576 105 Y HA 0.407 4.958 4.550 0.001 0.000 0.348 105 Y C -1.029 174.890 175.900 0.031 0.000 1.212 105 Y CA -0.792 57.315 58.100 0.012 0.000 1.683 105 Y CB -0.678 37.736 38.460 -0.076 0.000 1.484 105 Y HN 0.325 nan 8.280 nan 0.000 0.477 106 V N 6.975 126.822 119.914 -0.112 0.000 2.891 106 V HA 0.272 4.393 4.120 0.001 0.000 0.304 106 V C -1.601 174.269 176.094 -0.373 0.000 1.171 106 V CA -1.093 61.073 62.300 -0.222 0.000 0.943 106 V CB 2.112 33.866 31.823 -0.115 0.000 1.037 106 V HN 0.387 nan 8.190 nan 0.000 0.427 107 Y N 3.495 123.805 120.300 0.017 0.000 2.388 107 Y HA 0.510 5.061 4.550 0.001 0.000 0.328 107 Y C 0.547 176.484 175.900 0.063 0.000 0.963 107 Y CA -0.680 57.465 58.100 0.075 0.000 1.240 107 Y CB 1.183 39.691 38.460 0.079 0.000 1.118 107 Y HN 0.529 nan 8.280 nan 0.000 0.484 108 N N 4.274 123.087 118.700 0.188 0.000 2.456 108 N HA 0.591 5.332 4.740 0.001 0.000 0.296 108 N C -0.989 174.719 175.510 0.330 0.000 1.102 108 N CA -0.474 52.658 53.050 0.136 0.000 0.924 108 N CB 2.401 40.817 38.487 -0.118 0.000 1.186 108 N HN 0.533 nan 8.380 nan 0.000 0.492 109 I N 2.156 122.877 120.570 0.251 0.000 2.512 109 I HA 0.375 4.545 4.170 0.001 0.000 0.287 109 I C -0.471 175.796 176.117 0.249 0.000 1.069 109 I CA -0.515 60.960 61.300 0.292 0.000 1.056 109 I CB 2.012 40.135 38.000 0.204 0.000 1.229 109 I HN 0.264 nan 8.210 nan 0.000 0.429 110 I N 4.935 125.711 120.570 0.343 0.000 2.359 110 I HA 0.501 4.671 4.170 0.001 0.000 0.294 110 I C 0.462 176.717 176.117 0.230 0.000 0.987 110 I CA -0.270 61.191 61.300 0.270 0.000 1.225 110 I CB 1.778 39.978 38.000 0.333 0.000 1.366 110 I HN 0.635 nan 8.210 nan 0.000 0.466 111 G N 3.666 112.556 108.800 0.150 0.000 2.609 111 G HA2 0.732 4.693 3.960 0.001 0.000 0.308 111 G HA3 0.732 4.693 3.960 0.001 0.000 0.308 111 G C -0.508 174.444 174.900 0.087 0.000 1.369 111 G CA -0.452 44.713 45.100 0.109 0.000 0.958 111 G HN 0.883 nan 8.290 nan 0.000 0.499 112 G N 0.189 109.036 108.800 0.078 0.000 2.500 112 G HA2 0.517 4.478 3.960 0.001 0.000 0.299 112 G HA3 0.517 4.478 3.960 0.001 0.000 0.299 112 G C -1.640 173.285 174.900 0.042 0.000 1.242 112 G CA -0.837 44.298 45.100 0.059 0.000 0.859 112 G HN 0.730 nan 8.290 nan 0.000 0.481 113 L N 1.548 122.796 121.223 0.042 0.000 2.346 113 L HA 0.446 4.787 4.340 0.001 0.000 0.276 113 L C -0.475 176.422 176.870 0.045 0.000 1.006 113 L CA -1.073 53.785 54.840 0.030 0.000 0.817 113 L CB 1.965 44.040 42.059 0.026 0.000 1.272 113 L HN 0.789 nan 8.230 nan 0.000 0.421 114 D N 0.727 121.153 120.400 0.043 0.000 2.411 114 D HA 0.042 4.683 4.640 0.001 0.000 0.251 114 D C 0.688 177.011 176.300 0.038 0.000 1.201 114 D CA -0.492 53.542 54.000 0.057 0.000 0.996 114 D CB 0.770 41.604 40.800 0.057 0.000 1.101 114 D HN 0.328 nan 8.370 nan 0.000 0.504 115 E N -0.340 119.883 120.200 0.038 0.000 2.209 115 E HA -0.225 4.126 4.350 0.001 0.000 0.196 115 E C 1.325 177.940 176.600 0.025 0.000 0.993 115 E CA 0.872 57.290 56.400 0.029 0.000 0.819 115 E CB -0.142 29.577 29.700 0.031 0.000 0.745 115 E HN 0.781 nan 8.360 nan 0.000 0.477 116 E N -0.425 119.790 120.200 0.024 0.000 2.511 116 E HA -0.040 4.311 4.350 0.001 0.000 0.196 116 E C 0.930 177.541 176.600 0.018 0.000 1.066 116 E CA 0.561 56.972 56.400 0.019 0.000 0.871 116 E CB -0.078 29.632 29.700 0.016 0.000 0.863 116 E HN 0.303 nan 8.360 nan 0.000 0.520 117 G N 1.135 109.947 108.800 0.020 0.000 2.253 117 G HA2 -0.313 3.648 3.960 0.001 0.000 0.251 117 G HA3 -0.313 3.648 3.960 0.001 0.000 0.251 117 G C 0.315 175.225 174.900 0.017 0.000 0.998 117 G CA 0.465 45.578 45.100 0.021 0.000 0.621 117 G HN 0.276 nan 8.290 nan 0.000 0.524 118 K N 0.745 121.149 120.400 0.006 0.000 2.120 118 K HA 0.488 4.808 4.320 0.001 0.000 0.245 118 K C 1.102 177.679 176.600 -0.038 0.000 1.024 118 K CA 0.011 56.289 56.287 -0.015 0.000 0.906 118 K CB 0.383 32.870 32.500 -0.023 0.000 1.051 118 K HN 0.286 nan 8.250 nan 0.000 0.491 119 G N -0.398 108.343 108.800 -0.098 0.000 2.444 119 G HA2 0.492 4.452 3.960 0.001 0.000 0.268 119 G HA3 0.492 4.452 3.960 0.001 0.000 0.268 119 G C -1.112 173.714 174.900 -0.123 0.000 1.203 119 G CA -0.412 44.602 45.100 -0.143 0.000 0.835 119 G HN 0.558 nan 8.290 nan 0.000 0.543 120 A N 0.600 123.366 122.820 -0.089 0.000 2.515 120 A HA 0.747 5.067 4.320 0.001 0.000 0.298 120 A C -1.272 176.258 177.584 -0.090 0.000 1.059 120 A CA -0.503 51.467 52.037 -0.112 0.000 0.698 120 A CB 2.209 21.201 19.000 -0.015 0.000 1.289 120 A HN 1.165 nan 8.150 nan 0.000 0.404 121 V N 1.980 121.756 119.914 -0.229 0.000 2.686 121 V HA 0.543 4.664 4.120 0.001 0.000 0.306 121 V C -1.764 174.150 176.094 -0.299 0.000 1.065 121 V CA -0.337 61.886 62.300 -0.128 0.000 0.894 121 V CB 1.752 33.518 31.823 -0.095 0.000 1.004 121 V HN 0.811 nan 8.190 nan 0.000 0.424 122 Y N 2.315 122.623 120.300 0.012 0.000 2.391 122 Y HA 0.640 5.191 4.550 0.001 0.000 0.341 122 Y C 0.447 176.285 175.900 -0.103 0.000 0.965 122 Y CA -0.626 57.434 58.100 -0.067 0.000 1.067 122 Y CB 2.424 40.868 38.460 -0.026 0.000 1.199 122 Y HN 0.641 nan 8.280 nan 0.000 0.450 123 S N 2.413 118.053 115.700 -0.100 0.000 2.537 123 S HA 0.865 5.336 4.470 0.001 0.000 0.301 123 S C -1.222 173.236 174.600 -0.238 0.000 1.092 123 S CA -0.631 57.556 58.200 -0.022 0.000 1.048 123 S CB 1.154 64.362 63.200 0.014 0.000 1.053 123 S HN 0.352 nan 8.310 nan 0.000 0.501 124 F N 0.792 120.849 119.950 0.178 0.000 2.603 124 F HA 0.545 5.073 4.527 0.001 0.000 0.317 124 F C -0.039 175.858 175.800 0.161 0.000 1.066 124 F CA -0.935 57.168 58.000 0.171 0.000 0.941 124 F CB 1.518 40.574 39.000 0.094 0.000 1.291 124 F HN 0.726 nan 8.300 nan 0.000 0.472 125 D N 0.819 121.419 120.400 0.333 0.000 2.385 125 D HA 0.334 4.975 4.640 0.001 0.000 0.254 125 D C -2.092 174.278 176.300 0.116 0.000 1.053 125 D CA -2.362 51.774 54.000 0.226 0.000 0.992 125 D CB 0.807 41.722 40.800 0.191 0.000 1.145 125 D HN 0.187 nan 8.370 nan 0.000 0.523 126 P HA -0.184 nan 4.420 nan 0.000 0.218 126 P C 1.142 178.469 177.300 0.044 0.000 1.146 126 P CA 1.343 64.400 63.100 -0.072 0.000 0.820 126 P CB 0.008 31.617 31.700 -0.152 0.000 0.778 127 V N -5.420 114.542 119.914 0.079 0.000 3.177 127 V HA 0.680 4.800 4.120 0.001 0.000 0.342 127 V C 1.281 177.520 176.094 0.242 0.000 1.379 127 V CA 0.197 62.563 62.300 0.111 0.000 1.191 127 V CB -0.477 31.372 31.823 0.042 0.000 1.167 127 V HN 0.292 nan 8.190 nan 0.000 0.471 128 G N 0.023 108.971 108.800 0.246 0.000 2.194 128 G HA2 -0.271 3.690 3.960 0.001 0.000 0.236 128 G HA3 -0.271 3.690 3.960 0.001 0.000 0.236 128 G C 0.398 175.534 174.900 0.394 0.000 0.987 128 G CA 0.253 45.547 45.100 0.322 0.000 0.635 128 G HN 1.061 nan 8.290 nan 0.000 0.520 129 S N 0.626 116.507 115.700 0.302 0.000 2.516 129 S HA 0.618 5.088 4.470 0.001 0.000 0.282 129 S C -0.046 174.716 174.600 0.269 0.000 1.286 129 S CA 0.500 58.842 58.200 0.238 0.000 1.066 129 S CB 0.058 63.341 63.200 0.138 0.000 0.884 129 S HN 1.506 nan 8.310 nan 0.000 0.491 130 Y N 1.958 122.223 120.300 -0.058 0.000 2.705 130 Y HA 0.722 5.273 4.550 0.001 0.000 0.332 130 Y C -0.910 174.879 175.900 -0.186 0.000 1.221 130 Y CA -1.193 56.745 58.100 -0.270 0.000 1.059 130 Y CB 0.814 38.835 38.460 -0.732 0.000 1.298 130 Y HN 0.692 nan 8.280 nan 0.000 0.459 131 Q N 1.004 120.615 119.800 -0.315 0.000 2.782 131 Q HA 0.459 4.800 4.340 0.001 0.000 0.308 131 Q C -1.957 173.937 176.000 -0.177 0.000 0.883 131 Q CA -1.341 54.275 55.803 -0.312 0.000 0.755 131 Q CB 2.246 30.830 28.738 -0.258 0.000 1.454 131 Q HN 0.908 nan 8.270 nan 0.000 0.452 132 R N 0.351 120.680 120.500 -0.285 0.000 2.540 132 R HA 0.486 4.827 4.340 0.001 0.000 0.287 132 R C -1.210 174.874 176.300 -0.361 0.000 0.980 132 R CA -0.117 55.667 56.100 -0.527 0.000 0.966 132 R CB 1.127 31.028 30.300 -0.664 0.000 1.106 132 R HN 0.719 nan 8.270 nan 0.000 0.480 133 D N 0.512 120.697 120.400 -0.360 0.000 2.610 133 D HA 0.167 4.808 4.640 0.001 0.000 0.271 133 D C 0.046 176.168 176.300 -0.297 0.000 1.174 133 D CA -0.600 53.206 54.000 -0.324 0.000 0.949 133 D CB 2.196 42.796 40.800 -0.333 0.000 1.430 133 D HN 0.431 nan 8.370 nan 0.000 0.467 134 S N -0.517 114.980 115.700 -0.340 0.000 2.406 134 S HA 0.121 4.592 4.470 0.001 0.000 0.224 134 S C 0.299 174.872 174.600 -0.045 0.000 1.030 134 S CA 0.720 58.815 58.200 -0.176 0.000 0.958 134 S CB -0.002 63.151 63.200 -0.078 0.000 0.811 134 S HN 0.476 nan 8.310 nan 0.000 0.489 135 F N -0.137 119.761 119.950 -0.087 0.000 2.665 135 F HA 0.847 5.375 4.527 0.001 0.000 0.308 135 F C -1.138 174.640 175.800 -0.038 0.000 1.112 135 F CA -1.408 56.559 58.000 -0.055 0.000 0.972 135 F CB 1.290 40.260 39.000 -0.050 0.000 1.295 135 F HN -0.214 nan 8.300 nan 0.000 0.440 136 K N 1.621 122.120 120.400 0.165 0.000 2.610 136 K HA 0.853 5.174 4.320 0.001 0.000 0.278 136 K C -2.129 174.561 176.600 0.149 0.000 0.964 136 K CA -0.496 55.855 56.287 0.106 0.000 0.859 136 K CB 2.357 34.851 32.500 -0.011 0.000 1.434 136 K HN 1.385 nan 8.250 nan 0.000 0.410 137 A N 1.332 124.227 122.820 0.125 0.000 2.414 137 A HA 0.889 5.209 4.320 0.001 0.000 0.306 137 A C -0.793 176.828 177.584 0.061 0.000 1.054 137 A CA -0.268 51.834 52.037 0.108 0.000 0.724 137 A CB 1.822 20.875 19.000 0.089 0.000 1.267 137 A HN 0.756 nan 8.150 nan 0.000 0.418 138 G N -0.709 108.126 108.800 0.058 0.000 2.642 138 G HA2 0.908 4.869 3.960 0.001 0.000 0.293 138 G HA3 0.908 4.869 3.960 0.001 0.000 0.293 138 G C 0.013 174.888 174.900 -0.041 0.000 1.341 138 G CA -0.093 45.007 45.100 -0.000 0.000 0.916 138 G HN 2.368 nan 8.290 nan 0.000 0.474 139 G N -0.594 108.103 108.800 -0.172 0.000 2.409 139 G HA2 0.266 4.226 3.960 0.001 0.000 0.421 139 G HA3 0.266 4.226 3.960 0.001 0.000 0.421 139 G C 1.220 176.070 174.900 -0.083 0.000 1.259 139 G CA 0.615 45.652 45.100 -0.105 0.000 1.011 139 G HN 1.785 nan 8.290 nan 0.000 0.497 140 S N -0.240 115.470 115.700 0.017 0.000 2.348 140 S HA 0.098 4.569 4.470 0.001 0.000 0.221 140 S C 2.636 177.240 174.600 0.007 0.000 1.033 140 S CA 2.344 60.583 58.200 0.065 0.000 1.010 140 S CB -0.641 62.683 63.200 0.207 0.000 0.891 140 S HN 2.172 nan 8.310 nan 0.000 0.442 141 A N 1.369 124.166 122.820 -0.038 0.000 2.209 141 A HA 0.127 4.447 4.320 0.001 0.000 0.212 141 A C 2.143 179.667 177.584 -0.101 0.000 1.158 141 A CA 1.155 53.135 52.037 -0.095 0.000 0.742 141 A CB -1.086 17.784 19.000 -0.215 0.000 0.790 141 A HN 0.492 nan 8.150 nan 0.000 0.472 142 S N 0.388 116.037 115.700 -0.085 0.000 2.407 142 S HA -0.319 4.152 4.470 0.001 0.000 0.244 142 S C 2.018 176.589 174.600 -0.048 0.000 1.077 142 S CA 2.270 60.430 58.200 -0.068 0.000 1.159 142 S CB -0.473 62.672 63.200 -0.091 0.000 1.045 142 S HN 1.056 nan 8.310 nan 0.000 0.438 143 A N -0.156 122.636 122.820 -0.046 0.000 2.206 143 A HA 0.253 4.573 4.320 0.001 0.000 0.211 143 A C 2.052 179.618 177.584 -0.030 0.000 1.158 143 A CA 0.887 52.906 52.037 -0.030 0.000 0.761 143 A CB -0.387 18.596 19.000 -0.027 0.000 0.801 143 A HN 0.657 nan 8.150 nan 0.000 0.473 144 M N -0.962 118.610 119.600 -0.046 0.000 2.325 144 M HA 0.092 4.573 4.480 0.001 0.000 0.265 144 M C 1.851 178.116 176.300 -0.057 0.000 1.094 144 M CA 0.950 56.220 55.300 -0.051 0.000 1.161 144 M CB -0.199 32.361 32.600 -0.066 0.000 1.358 144 M HN 0.400 nan 8.290 nan 0.000 0.446 145 L N -0.622 120.555 121.223 -0.077 0.000 2.023 145 L HA -0.182 4.159 4.340 0.001 0.000 0.205 145 L C 2.589 179.446 176.870 -0.023 0.000 1.073 145 L CA 0.876 55.679 54.840 -0.063 0.000 0.745 145 L CB -1.226 40.785 42.059 -0.080 0.000 0.900 145 L HN 0.296 nan 8.230 nan 0.000 0.435 146 Q N 0.346 120.152 119.800 0.010 0.000 1.991 146 Q HA -0.230 4.111 4.340 0.001 0.000 0.213 146 Q C 0.225 176.240 176.000 0.026 0.000 1.022 146 Q CA 2.347 58.184 55.803 0.057 0.000 0.877 146 Q CB -2.027 26.753 28.738 0.070 0.000 0.970 146 Q HN 0.366 nan 8.270 nan 0.000 0.414 147 P HA -0.194 nan 4.420 nan 0.000 0.217 147 P C 1.615 178.891 177.300 -0.040 0.000 1.158 147 P CA 1.151 64.247 63.100 -0.006 0.000 0.887 147 P CB -0.220 31.475 31.700 -0.009 0.000 0.792 148 L N -1.441 119.748 121.223 -0.057 0.000 2.131 148 L HA -0.115 4.225 4.340 0.001 0.000 0.210 148 L C 2.095 178.867 176.870 -0.163 0.000 1.092 148 L CA 1.681 56.470 54.840 -0.085 0.000 0.759 148 L CB -1.057 40.962 42.059 -0.068 0.000 0.903 148 L HN -0.085 nan 8.230 nan 0.000 0.435 149 L N -1.196 119.891 121.223 -0.226 0.000 2.131 149 L HA -0.115 4.225 4.340 0.001 0.000 0.206 149 L C 2.119 178.650 176.870 -0.566 0.000 1.087 149 L CA 0.779 55.312 54.840 -0.511 0.000 0.767 149 L CB -0.815 40.820 42.059 -0.706 0.000 0.917 149 L HN 0.240 nan 8.230 nan 0.000 0.441 150 D N 0.195 120.474 120.400 -0.202 0.000 2.149 150 D HA -0.201 4.439 4.640 0.001 0.000 0.198 150 D C 1.787 178.020 176.300 -0.111 0.000 0.990 150 D CA 1.395 55.389 54.000 -0.009 0.000 0.839 150 D CB -0.130 40.712 40.800 0.069 0.000 0.948 150 D HN 0.305 nan 8.370 nan 0.000 0.460 151 N N 0.088 118.707 118.700 -0.135 0.000 2.124 151 N HA -0.126 4.615 4.740 0.001 0.000 0.188 151 N C 1.699 177.089 175.510 -0.199 0.000 1.045 151 N CA 1.113 54.095 53.050 -0.113 0.000 0.846 151 N CB 0.047 38.494 38.487 -0.066 0.000 1.020 151 N HN -0.100 nan 8.380 nan 0.000 0.432 152 Q N -0.123 119.531 119.800 -0.244 0.000 2.046 152 Q HA 0.029 4.369 4.340 0.001 0.000 0.200 152 Q C 2.050 177.708 176.000 -0.570 0.000 0.975 152 Q CA 1.048 56.681 55.803 -0.284 0.000 0.836 152 Q CB -0.483 28.137 28.738 -0.198 0.000 0.896 152 Q HN 0.305 nan 8.270 nan 0.000 0.428 153 V N -0.752 118.777 119.914 -0.641 0.000 3.174 153 V HA 0.083 4.204 4.120 0.001 0.000 0.254 153 V C 1.751 177.375 176.094 -0.784 0.000 1.120 153 V CA 1.423 63.288 62.300 -0.725 0.000 1.114 153 V CB 0.115 31.518 31.823 -0.701 0.000 0.756 153 V HN 0.363 nan 8.190 nan 0.000 0.467 154 G N -1.614 106.817 108.800 -0.616 0.000 3.159 154 G HA2 0.149 4.110 3.960 0.001 0.000 0.232 154 G HA3 0.149 4.110 3.960 0.001 0.000 0.232 154 G C 0.475 175.182 174.900 -0.323 0.000 1.116 154 G CA -0.419 44.490 45.100 -0.318 0.000 0.767 154 G HN 0.391 nan 8.290 nan 0.000 0.547 155 F N 0.272 120.132 119.950 -0.149 0.000 3.004 155 F HA -0.214 4.314 4.527 0.001 0.000 0.264 155 F C 0.835 176.582 175.800 -0.087 0.000 0.979 155 F CA 0.449 58.337 58.000 -0.187 0.000 0.896 155 F CB -1.556 37.147 39.000 -0.496 0.000 0.813 155 F HN 0.079 nan 8.300 nan 0.000 0.804 156 K N 0.676 121.097 120.400 0.035 0.000 2.118 156 K HA 0.321 4.641 4.320 0.001 0.000 0.267 156 K C 0.967 177.600 176.600 0.055 0.000 0.991 156 K CA -0.659 55.660 56.287 0.055 0.000 0.916 156 K CB 0.705 33.226 32.500 0.035 0.000 1.041 156 K HN 0.223 nan 8.250 nan 0.000 0.455 157 N N 0.632 119.368 118.700 0.060 0.000 2.863 157 N HA -0.189 4.551 4.740 0.001 0.000 0.245 157 N C -0.944 174.600 175.510 0.057 0.000 1.001 157 N CA 1.326 54.406 53.050 0.049 0.000 0.901 157 N CB -0.722 37.785 38.487 0.033 0.000 1.124 157 N HN 0.590 nan 8.380 nan 0.000 0.582 158 M N 0.687 120.337 119.600 0.083 0.000 2.167 158 M HA 0.232 4.712 4.480 0.001 0.000 0.333 158 M C 0.288 176.644 176.300 0.093 0.000 1.030 158 M CA -0.392 54.961 55.300 0.087 0.000 0.963 158 M CB 2.197 34.866 32.600 0.115 0.000 1.589 158 M HN -0.131 nan 8.290 nan 0.000 0.431 159 Q N 4.127 123.966 119.800 0.065 0.000 2.230 159 Q HA 0.179 4.519 4.340 0.001 0.000 0.248 159 Q C -0.239 175.788 176.000 0.044 0.000 0.915 159 Q CA 0.358 56.194 55.803 0.054 0.000 0.900 159 Q CB 0.984 29.743 28.738 0.035 0.000 1.229 159 Q HN 0.846 nan 8.270 nan 0.000 0.439 160 N N -0.054 118.666 118.700 0.033 0.000 2.629 160 N HA -0.232 4.509 4.740 0.001 0.000 0.278 160 N C -1.087 174.428 175.510 0.009 0.000 1.102 160 N CA 0.903 53.958 53.050 0.009 0.000 0.759 160 N CB -2.427 36.059 38.487 -0.002 0.000 0.911 160 N HN 0.373 nan 8.380 nan 0.000 0.553 161 V N -0.213 119.714 119.914 0.023 0.000 3.046 161 V HA 0.667 4.788 4.120 0.001 0.000 0.316 161 V C 0.369 176.423 176.094 -0.067 0.000 1.104 161 V CA -0.808 61.481 62.300 -0.019 0.000 1.006 161 V CB 1.737 33.556 31.823 -0.007 0.000 1.058 161 V HN 0.462 nan 8.190 nan 0.000 0.440 162 E N 2.051 122.149 120.200 -0.169 0.000 2.046 162 E HA 0.216 4.567 4.350 0.001 0.000 0.279 162 E C -0.836 175.501 176.600 -0.439 0.000 0.989 162 E CA -0.662 55.623 56.400 -0.191 0.000 0.798 162 E CB 0.454 30.081 29.700 -0.122 0.000 1.086 162 E HN 0.679 nan 8.360 nan 0.000 0.399 163 H N 2.150 120.848 119.070 -0.621 0.000 3.775 163 H HA 0.090 4.647 4.556 0.001 0.000 0.200 163 H C 0.110 175.319 175.328 -0.198 0.000 1.655 163 H CA -0.367 55.271 56.048 -0.683 0.000 1.359 163 H CB -0.913 28.708 29.762 -0.235 0.000 1.643 163 H HN 0.333 nan 8.280 nan 0.000 0.706 164 V N 2.591 122.460 119.914 -0.076 0.000 2.715 164 V HA 0.184 4.305 4.120 0.001 0.000 0.299 164 V C -1.722 174.505 176.094 0.220 0.000 1.054 164 V CA -1.623 60.729 62.300 0.086 0.000 1.077 164 V CB 0.907 32.769 31.823 0.065 0.000 0.972 164 V HN 0.389 nan 8.190 nan 0.000 0.484 165 P HA 0.127 nan 4.420 nan 0.000 0.269 165 P C -0.219 177.192 177.300 0.186 0.000 1.209 165 P CA -0.059 63.149 63.100 0.180 0.000 0.776 165 P CB 0.687 32.470 31.700 0.138 0.000 0.876 166 L N 2.863 124.201 121.223 0.192 0.000 2.704 166 L HA 0.156 4.496 4.340 0.001 0.000 0.279 166 L C 1.111 178.125 176.870 0.241 0.000 1.147 166 L CA -0.376 54.583 54.840 0.199 0.000 0.994 166 L CB -2.104 40.075 42.059 0.200 0.000 1.332 166 L HN 0.531 nan 8.230 nan 0.000 0.471 167 S N 2.612 118.387 115.700 0.125 0.000 2.537 167 S HA 0.230 4.701 4.470 0.001 0.000 0.286 167 S C 1.350 175.888 174.600 -0.105 0.000 1.299 167 S CA 0.138 58.358 58.200 0.032 0.000 1.067 167 S CB 0.852 64.057 63.200 0.008 0.000 0.864 167 S HN 1.227 nan 8.310 nan 0.000 0.494 168 L N 1.660 122.638 121.223 -0.408 0.000 2.197 168 L HA -0.202 4.139 4.340 0.001 0.000 0.215 168 L C 1.859 178.511 176.870 -0.364 0.000 1.095 168 L CA 1.989 56.326 54.840 -0.839 0.000 0.764 168 L CB -0.748 40.715 42.059 -0.993 0.000 0.897 168 L HN 0.909 nan 8.230 nan 0.000 0.436 169 D N -0.621 119.654 120.400 -0.208 0.000 2.103 169 D HA -0.251 4.390 4.640 0.001 0.000 0.199 169 D C 2.269 178.524 176.300 -0.074 0.000 0.978 169 D CA 1.274 55.201 54.000 -0.121 0.000 0.829 169 D CB 0.129 40.879 40.800 -0.082 0.000 0.981 169 D HN 0.435 nan 8.370 nan 0.000 0.464 170 R N 0.648 121.121 120.500 -0.045 0.000 2.096 170 R HA -0.099 4.242 4.340 0.001 0.000 0.235 170 R C 2.196 178.490 176.300 -0.009 0.000 1.127 170 R CA 1.580 57.673 56.100 -0.013 0.000 0.968 170 R CB -0.254 30.056 30.300 0.017 0.000 0.861 170 R HN 0.084 nan 8.270 nan 0.000 0.440 171 A N 1.204 124.025 122.820 0.003 0.000 1.841 171 A HA -0.188 4.133 4.320 0.001 0.000 0.216 171 A C 2.149 179.740 177.584 0.011 0.000 1.199 171 A CA 1.682 53.748 52.037 0.047 0.000 0.621 171 A CB -0.588 18.517 19.000 0.174 0.000 0.835 171 A HN 0.349 nan 8.150 nan 0.000 0.445 172 M N 0.193 119.776 119.600 -0.028 0.000 2.252 172 M HA -0.232 4.248 4.480 0.001 0.000 0.257 172 M C 2.110 178.393 176.300 -0.028 0.000 1.077 172 M CA 2.255 57.533 55.300 -0.037 0.000 1.066 172 M CB -1.112 31.447 32.600 -0.069 0.000 1.380 172 M HN 0.745 nan 8.290 nan 0.000 0.412 173 R N -0.933 119.554 120.500 -0.022 0.000 2.189 173 R HA 0.079 4.420 4.340 0.001 0.000 0.203 173 R C 2.086 178.385 176.300 -0.001 0.000 1.012 173 R CA 0.426 56.519 56.100 -0.012 0.000 1.015 173 R CB -0.563 29.729 30.300 -0.013 0.000 0.938 173 R HN 0.272 nan 8.270 nan 0.000 0.472 174 L N 1.138 122.359 121.223 -0.004 0.000 2.027 174 L HA -0.116 4.225 4.340 0.001 0.000 0.206 174 L C 2.374 179.261 176.870 0.028 0.000 1.074 174 L CA 0.954 55.791 54.840 -0.007 0.000 0.745 174 L CB -0.222 41.815 42.059 -0.038 0.000 0.898 174 L HN 0.044 nan 8.230 nan 0.000 0.433 175 V N 0.143 120.077 119.914 0.033 0.000 2.255 175 V HA -0.356 3.765 4.120 0.001 0.000 0.247 175 V C 2.429 178.572 176.094 0.081 0.000 1.051 175 V CA 1.983 64.319 62.300 0.060 0.000 1.018 175 V CB -0.548 31.264 31.823 -0.019 0.000 0.641 175 V HN 0.450 nan 8.190 nan 0.000 0.445 176 K N -0.457 119.956 120.400 0.023 0.000 2.147 176 K HA -0.190 4.131 4.320 0.001 0.000 0.205 176 K C 1.837 178.490 176.600 0.090 0.000 1.049 176 K CA 1.617 57.925 56.287 0.036 0.000 0.936 176 K CB -0.294 32.208 32.500 0.004 0.000 0.722 176 K HN 0.486 nan 8.250 nan 0.000 0.446 177 D N 0.374 120.816 120.400 0.071 0.000 2.085 177 D HA -0.130 4.510 4.640 0.001 0.000 0.199 177 D C 2.074 178.423 176.300 0.082 0.000 0.981 177 D CA 1.509 55.545 54.000 0.060 0.000 0.834 177 D CB -0.448 40.368 40.800 0.027 0.000 0.992 177 D HN 0.071 nan 8.370 nan 0.000 0.457 178 V N -0.766 119.204 119.914 0.092 0.000 2.380 178 V HA -0.248 3.872 4.120 0.001 0.000 0.251 178 V C 2.203 178.332 176.094 0.058 0.000 1.063 178 V CA 1.463 63.801 62.300 0.063 0.000 1.055 178 V CB -1.157 30.700 31.823 0.057 0.000 0.657 178 V HN -0.033 nan 8.190 nan 0.000 0.455 179 F N -0.060 119.891 119.950 0.002 0.000 2.325 179 F HA 0.212 4.739 4.527 0.001 0.000 0.299 179 F C 2.168 177.975 175.800 0.010 0.000 1.090 179 F CA 1.299 59.305 58.000 0.011 0.000 1.392 179 F CB -0.192 38.816 39.000 0.013 0.000 1.053 179 F HN 0.075 nan 8.300 nan 0.000 0.521 180 I N -1.583 119.089 120.570 0.170 0.000 2.500 180 I HA -0.210 3.961 4.170 0.001 0.000 0.252 180 I C 2.205 178.351 176.117 0.048 0.000 1.142 180 I CA 0.767 62.124 61.300 0.096 0.000 1.451 180 I CB -0.261 37.783 38.000 0.073 0.000 1.093 180 I HN -0.038 nan 8.210 nan 0.000 0.430 181 S N 0.794 116.513 115.700 0.031 0.000 2.371 181 S HA -0.061 4.410 4.470 0.001 0.000 0.224 181 S C 2.253 176.844 174.600 -0.015 0.000 1.029 181 S CA 1.142 59.345 58.200 0.005 0.000 0.978 181 S CB -0.216 62.983 63.200 -0.002 0.000 0.833 181 S HN 0.498 nan 8.310 nan 0.000 0.466 182 A N 1.901 124.694 122.820 -0.045 0.000 1.877 182 A HA 0.064 4.385 4.320 0.001 0.000 0.216 182 A C 2.339 179.898 177.584 -0.043 0.000 1.186 182 A CA 1.717 53.705 52.037 -0.081 0.000 0.620 182 A CB -1.196 17.682 19.000 -0.202 0.000 0.822 182 A HN 0.524 nan 8.150 nan 0.000 0.443 183 A N -0.682 122.129 122.820 -0.015 0.000 2.139 183 A HA -0.168 4.153 4.320 0.001 0.000 0.221 183 A C 1.845 179.435 177.584 0.009 0.000 1.159 183 A CA 1.734 53.780 52.037 0.015 0.000 0.662 183 A CB -0.355 18.675 19.000 0.050 0.000 0.796 183 A HN 0.530 nan 8.150 nan 0.000 0.463 184 E N -0.778 119.423 120.200 0.002 0.000 2.170 184 E HA -0.025 4.326 4.350 0.001 0.000 0.191 184 E C 1.782 178.379 176.600 -0.005 0.000 0.981 184 E CA 0.507 56.908 56.400 0.001 0.000 0.830 184 E CB -0.028 29.673 29.700 0.002 0.000 0.775 184 E HN 0.490 nan 8.360 nan 0.000 0.470 185 R N 0.368 120.863 120.500 -0.009 0.000 2.316 185 R HA 0.101 4.441 4.340 0.001 0.000 0.201 185 R C 0.126 176.421 176.300 -0.008 0.000 0.888 185 R CA 0.084 56.179 56.100 -0.009 0.000 1.041 185 R CB 0.126 30.420 30.300 -0.010 0.000 1.115 185 R HN 0.004 nan 8.270 nan 0.000 0.559 186 D N 1.384 121.782 120.400 -0.005 0.000 2.412 186 D HA 0.044 4.685 4.640 0.001 0.000 0.224 186 D C 1.509 177.801 176.300 -0.013 0.000 1.093 186 D CA -0.259 53.751 54.000 0.017 0.000 0.850 186 D CB 1.656 42.487 40.800 0.050 0.000 1.046 186 D HN -0.108 nan 8.370 nan 0.000 0.507 187 V N 2.720 122.571 119.914 -0.105 0.000 2.794 187 V HA -0.247 3.874 4.120 0.001 0.000 0.260 187 V C 1.286 177.251 176.094 -0.215 0.000 1.103 187 V CA 1.301 63.484 62.300 -0.194 0.000 1.125 187 V CB -1.533 30.103 31.823 -0.312 0.000 0.702 187 V HN 0.588 nan 8.190 nan 0.000 0.494 188 Y N 0.889 121.204 120.300 0.026 0.000 2.420 188 Y HA 0.140 4.691 4.550 0.001 0.000 0.292 188 Y C 1.688 177.589 175.900 0.001 0.000 1.119 188 Y CA 0.819 58.928 58.100 0.015 0.000 1.229 188 Y CB -0.130 38.356 38.460 0.043 0.000 1.026 188 Y HN 0.216 nan 8.280 nan 0.000 0.554 189 T N 0.897 115.530 114.554 0.133 0.000 2.817 189 T HA 0.581 4.932 4.350 0.001 0.000 0.293 189 T C 0.367 175.107 174.700 0.067 0.000 0.964 189 T CA 0.188 62.337 62.100 0.082 0.000 1.085 189 T CB 1.037 69.915 68.868 0.017 0.000 0.921 189 T HN 0.503 nan 8.240 nan 0.000 0.502 190 G N 1.633 110.484 108.800 0.084 0.000 2.327 190 G HA2 0.429 4.390 3.960 0.001 0.000 0.291 190 G HA3 0.429 4.390 3.960 0.001 0.000 0.291 190 G C -1.036 173.905 174.900 0.067 0.000 1.290 190 G CA 0.008 45.148 45.100 0.068 0.000 0.857 190 G HN 0.514 nan 8.290 nan 0.000 0.520 191 D N -1.450 118.979 120.400 0.049 0.000 4.059 191 D HA -0.073 4.568 4.640 0.001 0.000 0.203 191 D C 0.774 177.098 176.300 0.040 0.000 1.123 191 D CA 3.516 57.540 54.000 0.040 0.000 2.357 191 D CB -1.392 39.431 40.800 0.037 0.000 1.180 191 D HN 1.976 nan 8.370 nan 0.000 0.422 192 A N -0.973 121.877 122.820 0.050 0.000 2.564 192 A HA 0.692 5.013 4.320 0.001 0.000 0.291 192 A C -2.074 175.540 177.584 0.050 0.000 1.102 192 A CA -0.199 51.861 52.037 0.039 0.000 0.660 192 A CB 1.523 20.535 19.000 0.020 0.000 1.283 192 A HN 0.631 nan 8.150 nan 0.000 0.430 193 L N 0.449 121.677 121.223 0.007 0.000 2.491 193 L HA 0.703 5.043 4.340 0.001 0.000 0.267 193 L C -0.378 176.428 176.870 -0.106 0.000 0.971 193 L CA -0.143 54.662 54.840 -0.059 0.000 0.857 193 L CB 1.480 43.480 42.059 -0.098 0.000 1.226 193 L HN 0.828 nan 8.230 nan 0.000 0.408 194 R N 4.416 124.854 120.500 -0.102 0.000 2.368 194 R HA 0.790 5.131 4.340 0.001 0.000 0.302 194 R C -1.337 174.886 176.300 -0.128 0.000 1.002 194 R CA -0.501 55.547 56.100 -0.087 0.000 0.929 194 R CB 0.995 31.269 30.300 -0.042 0.000 1.073 194 R HN 0.689 nan 8.270 nan 0.000 0.464 195 I N 3.231 123.738 120.570 -0.105 0.000 2.603 195 I HA 0.347 4.517 4.170 0.001 0.000 0.300 195 I C -0.769 175.317 176.117 -0.052 0.000 1.017 195 I CA -0.489 60.751 61.300 -0.099 0.000 1.098 195 I CB 2.166 40.107 38.000 -0.100 0.000 1.279 195 I HN 0.605 nan 8.210 nan 0.000 0.437 196 C N 6.082 125.364 119.300 -0.030 0.000 2.340 196 C HA 0.632 5.092 4.460 0.001 0.000 0.323 196 C C -0.093 174.906 174.990 0.014 0.000 1.260 196 C CA -0.781 58.230 59.018 -0.012 0.000 1.464 196 C CB 0.157 27.892 27.740 -0.008 0.000 2.156 196 C HN 0.501 nan 8.230 nan 0.000 0.476 197 I N 3.564 124.145 120.570 0.018 0.000 2.354 197 I HA 0.458 4.629 4.170 0.001 0.000 0.292 197 I C -0.490 175.662 176.117 0.058 0.000 0.989 197 I CA -0.413 60.920 61.300 0.055 0.000 1.188 197 I CB 1.314 39.332 38.000 0.031 0.000 1.342 197 I HN 0.243 nan 8.210 nan 0.000 0.457 198 V N 5.546 125.515 119.914 0.092 0.000 2.384 198 V HA 0.551 4.672 4.120 0.001 0.000 0.287 198 V C 0.261 176.417 176.094 0.104 0.000 1.020 198 V CA -0.218 62.126 62.300 0.072 0.000 0.850 198 V CB 1.534 33.389 31.823 0.054 0.000 0.987 198 V HN 0.963 nan 8.190 nan 0.000 0.436 199 T N 1.098 115.699 114.554 0.077 0.000 2.696 199 T HA 0.611 4.962 4.350 0.001 0.000 0.291 199 T C 1.101 175.832 174.700 0.051 0.000 1.095 199 T CA -0.031 62.120 62.100 0.085 0.000 1.026 199 T CB 1.739 70.657 68.868 0.083 0.000 1.390 199 T HN 0.495 nan 8.240 nan 0.000 0.513 200 K N 0.004 120.434 120.400 0.049 0.000 2.211 200 K HA -0.070 4.250 4.320 0.001 0.000 0.204 200 K C 1.783 178.397 176.600 0.022 0.000 1.047 200 K CA 2.241 58.548 56.287 0.033 0.000 0.935 200 K CB -1.285 31.235 32.500 0.033 0.000 0.728 200 K HN 0.801 nan 8.250 nan 0.000 0.452 201 E N -1.363 118.850 120.200 0.021 0.000 2.358 201 E HA 0.306 4.656 4.350 0.001 0.000 0.195 201 E C 1.139 177.743 176.600 0.006 0.000 1.010 201 E CA 0.738 57.145 56.400 0.011 0.000 0.856 201 E CB 0.448 30.153 29.700 0.007 0.000 0.795 201 E HN 0.755 nan 8.360 nan 0.000 0.504 202 G N -0.346 108.460 108.800 0.010 0.000 2.260 202 G HA2 -0.018 3.943 3.960 0.001 0.000 0.250 202 G HA3 -0.018 3.943 3.960 0.001 0.000 0.250 202 G C -1.382 173.520 174.900 0.003 0.000 1.340 202 G CA -0.783 44.318 45.100 0.002 0.000 1.056 202 G HN 0.013 nan 8.290 nan 0.000 0.471 203 I N 1.393 121.958 120.570 -0.009 0.000 2.410 203 I HA 0.534 4.705 4.170 0.001 0.000 0.286 203 I C 0.310 176.416 176.117 -0.019 0.000 1.009 203 I CA -0.644 60.649 61.300 -0.012 0.000 1.111 203 I CB 1.838 39.822 38.000 -0.027 0.000 1.262 203 I HN 0.551 nan 8.210 nan 0.000 0.443 204 R N 6.068 126.560 120.500 -0.013 0.000 2.562 204 R HA 0.542 4.882 4.340 0.001 0.000 0.298 204 R C -1.027 175.259 176.300 -0.023 0.000 0.961 204 R CA -0.501 55.587 56.100 -0.020 0.000 0.881 204 R CB 1.714 32.004 30.300 -0.018 0.000 1.159 204 R HN 0.604 nan 8.270 nan 0.000 0.450 205 E N 1.949 122.132 120.200 -0.029 0.000 2.202 205 E HA 0.257 4.607 4.350 0.001 0.000 0.272 205 E C -1.181 175.399 176.600 -0.033 0.000 0.951 205 E CA -0.660 55.720 56.400 -0.032 0.000 0.813 205 E CB 2.243 31.922 29.700 -0.034 0.000 1.151 205 E HN 0.465 nan 8.360 nan 0.000 0.398 206 E N 1.147 121.324 120.200 -0.039 0.000 2.290 206 E HA 0.273 4.623 4.350 0.001 0.000 0.274 206 E C -1.516 175.057 176.600 -0.046 0.000 0.889 206 E CA -0.593 55.783 56.400 -0.041 0.000 0.760 206 E CB 1.648 31.322 29.700 -0.045 0.000 1.206 206 E HN 0.367 nan 8.360 nan 0.000 0.419 207 T N 3.147 117.679 114.554 -0.037 0.000 2.893 207 T HA 0.308 4.659 4.350 0.001 0.000 0.324 207 T C -0.291 174.392 174.700 -0.029 0.000 1.082 207 T CA -0.434 61.645 62.100 -0.035 0.000 0.983 207 T CB 0.774 69.628 68.868 -0.023 0.000 1.005 207 T HN 0.174 nan 8.240 nan 0.000 0.475 208 V N 2.857 122.749 119.914 -0.037 0.000 2.904 208 V HA 0.425 4.545 4.120 0.001 0.000 0.305 208 V C 0.623 176.714 176.094 -0.006 0.000 1.067 208 V CA -0.578 61.709 62.300 -0.022 0.000 1.044 208 V CB 1.801 33.607 31.823 -0.028 0.000 1.050 208 V HN 0.855 nan 8.190 nan 0.000 0.475 209 S N 3.358 119.060 115.700 0.004 0.000 2.578 209 S HA 0.771 5.242 4.470 0.001 0.000 0.283 209 S C -0.498 174.119 174.600 0.028 0.000 1.195 209 S CA -0.470 57.739 58.200 0.015 0.000 1.050 209 S CB 1.010 64.217 63.200 0.011 0.000 1.012 209 S HN 0.457 nan 8.310 nan 0.000 0.511 210 L N 1.199 122.444 121.223 0.037 0.000 2.303 210 L HA 0.557 4.897 4.340 0.001 0.000 0.256 210 L C -0.003 176.889 176.870 0.037 0.000 1.034 210 L CA -1.220 53.649 54.840 0.048 0.000 0.832 210 L CB 1.280 43.385 42.059 0.076 0.000 1.403 210 L HN 0.486 nan 8.230 nan 0.000 0.419 211 R N 0.769 121.290 120.500 0.035 0.000 2.537 211 R HA -0.005 4.335 4.340 0.001 0.000 0.281 211 R C 0.198 176.512 176.300 0.025 0.000 0.988 211 R CA 0.144 56.259 56.100 0.025 0.000 1.077 211 R CB 0.273 30.585 30.300 0.021 0.000 0.932 211 R HN 0.440 nan 8.270 nan 0.000 0.409 212 K N 1.731 122.143 120.400 0.019 0.000 2.505 212 K HA -0.047 4.274 4.320 0.001 0.000 0.192 212 K C 0.289 176.898 176.600 0.015 0.000 1.025 212 K CA 0.277 56.575 56.287 0.018 0.000 1.086 212 K CB 0.007 32.517 32.500 0.015 0.000 0.840 212 K HN 0.604 nan 8.250 nan 0.000 0.514 213 D N 0.000 120.407 120.400 0.012 0.000 6.856 213 D HA 0.000 4.641 4.640 0.001 0.000 0.175 213 D CA 0.000 54.004 54.000 0.007 0.000 0.868 213 D CB 0.000 40.803 40.800 0.006 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683