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 1gbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 4.769 126.008 121.223 0.028 0.000 2.305 2 L HA 0.594 4.933 4.340 -0.001 0.000 0.281 2 L C 0.889 177.772 176.870 0.023 0.000 1.085 2 L CA 0.181 55.045 54.840 0.040 0.000 0.813 2 L CB 1.681 43.782 42.059 0.070 0.000 1.157 2 L HN 0.901 nan 8.230 nan 0.000 0.436 3 S N 3.330 119.041 115.700 0.017 0.000 2.608 3 S HA 0.287 4.756 4.470 -0.001 0.000 0.261 3 S C -1.768 172.836 174.600 0.006 0.000 1.314 3 S CA -1.021 57.184 58.200 0.008 0.000 0.992 3 S CB 0.765 63.968 63.200 0.004 0.000 0.935 3 S HN 0.472 nan 8.310 nan 0.000 0.564 4 P HA 0.082 nan 4.420 nan 0.000 0.221 4 P C 1.333 178.630 177.300 -0.005 0.000 1.150 4 P CA 1.471 64.570 63.100 -0.002 0.000 0.800 4 P CB -0.317 31.383 31.700 -0.002 0.000 0.787 5 A N 0.230 123.048 122.820 -0.004 0.000 1.929 5 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 5 A C 2.005 179.585 177.584 -0.008 0.000 1.176 5 A CA 1.592 53.626 52.037 -0.006 0.000 0.628 5 A CB -1.211 17.786 19.000 -0.005 0.000 0.816 5 A HN 0.066 nan 8.150 nan 0.000 0.444 6 D N 0.102 120.501 120.400 -0.002 0.000 2.117 6 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 6 D C 1.835 178.121 176.300 -0.023 0.000 0.987 6 D CA 1.412 55.413 54.000 0.001 0.000 0.829 6 D CB -0.228 40.587 40.800 0.025 0.000 0.961 6 D HN 0.456 nan 8.370 nan 0.000 0.460 7 K N 0.250 120.636 120.400 -0.023 0.000 2.063 7 K HA -0.094 4.226 4.320 -0.001 0.000 0.208 7 K C 2.232 178.794 176.600 -0.062 0.000 1.048 7 K CA 1.355 57.611 56.287 -0.051 0.000 0.928 7 K CB -0.180 32.301 32.500 -0.031 0.000 0.713 7 K HN 0.032 nan 8.250 nan 0.000 0.442 8 T N 0.808 115.341 114.554 -0.036 0.000 2.746 8 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 8 T C 1.493 176.179 174.700 -0.024 0.000 1.039 8 T CA 1.470 63.553 62.100 -0.027 0.000 1.142 8 T CB -0.367 68.492 68.868 -0.014 0.000 0.866 8 T HN 0.330 nan 8.240 nan 0.000 0.444 9 N N 0.456 119.143 118.700 -0.022 0.000 2.120 9 N HA -0.091 4.648 4.740 -0.001 0.000 0.188 9 N C 1.868 177.370 175.510 -0.014 0.000 1.024 9 N CA 0.915 53.960 53.050 -0.008 0.000 0.852 9 N CB -0.181 38.303 38.487 -0.004 0.000 1.003 9 N HN 0.136 nan 8.380 nan 0.000 0.424 10 V N 2.033 121.903 119.914 -0.072 0.000 2.270 10 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 10 V C 2.066 178.108 176.094 -0.087 0.000 1.043 10 V CA 1.596 63.800 62.300 -0.161 0.000 1.014 10 V CB -0.407 31.152 31.823 -0.440 0.000 0.645 10 V HN 0.292 nan 8.190 nan 0.000 0.447 11 K N 0.614 120.963 120.400 -0.084 0.000 2.063 11 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 11 K C 2.319 178.949 176.600 0.050 0.000 1.048 11 K CA 1.542 57.822 56.287 -0.012 0.000 0.928 11 K CB -0.514 31.966 32.500 -0.033 0.000 0.713 11 K HN 0.465 nan 8.250 nan 0.000 0.442 12 A N 1.997 124.836 122.820 0.030 0.000 1.865 12 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 12 A C 2.493 180.119 177.584 0.070 0.000 1.191 12 A CA 2.123 54.185 52.037 0.042 0.000 0.623 12 A CB -0.834 18.182 19.000 0.027 0.000 0.826 12 A HN 0.351 nan 8.150 nan 0.000 0.444 13 A N -2.027 120.852 122.820 0.098 0.000 1.898 13 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 13 A C 2.143 179.817 177.584 0.151 0.000 1.181 13 A CA 1.274 53.391 52.037 0.132 0.000 0.620 13 A CB -0.808 18.301 19.000 0.181 0.000 0.819 13 A HN 0.829 nan 8.150 nan 0.000 0.442 14 W N 0.739 122.037 121.300 -0.003 0.000 2.436 14 W HA -0.095 4.564 4.660 -0.001 0.000 0.284 14 W C 2.094 178.618 176.519 0.009 0.000 1.225 14 W CA 1.267 58.615 57.345 0.005 0.000 1.271 14 W CB -0.335 29.100 29.460 -0.042 0.000 1.114 14 W HN 0.409 nan 8.180 nan 0.000 0.559 15 G N 1.050 109.920 108.800 0.116 0.000 2.446 15 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.217 15 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.217 15 G C 1.432 176.309 174.900 -0.038 0.000 1.168 15 G CA 1.529 46.653 45.100 0.039 0.000 0.771 15 G HN 0.133 nan 8.290 nan 0.000 0.551 16 K N 0.292 120.676 120.400 -0.026 0.000 2.103 16 K HA 0.004 4.323 4.320 -0.001 0.000 0.207 16 K C 2.496 179.040 176.600 -0.094 0.000 1.048 16 K CA 1.047 57.312 56.287 -0.036 0.000 0.930 16 K CB -0.682 31.819 32.500 0.002 0.000 0.716 16 K HN 0.189 nan 8.250 nan 0.000 0.444 17 V N -0.172 119.613 119.914 -0.215 0.000 2.295 17 V HA -0.122 3.997 4.120 -0.001 0.000 0.246 17 V C 1.811 177.717 176.094 -0.313 0.000 1.049 17 V CA 1.702 63.794 62.300 -0.346 0.000 1.024 17 V CB -1.274 30.075 31.823 -0.790 0.000 0.648 17 V HN 0.713 nan 8.190 nan 0.000 0.447 18 G N 0.225 108.828 108.800 -0.328 0.000 2.685 18 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.329 18 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.329 18 G C 1.228 175.995 174.900 -0.221 0.000 1.271 18 G CA 0.987 45.969 45.100 -0.196 0.000 1.003 18 G HN 1.166 nan 8.290 nan 0.000 0.549 19 A N -1.100 121.608 122.820 -0.187 0.000 2.121 19 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 19 A C 1.808 179.132 177.584 -0.434 0.000 1.154 19 A CA 1.970 53.842 52.037 -0.276 0.000 0.679 19 A CB -0.516 18.311 19.000 -0.288 0.000 0.795 19 A HN 0.742 nan 8.150 nan 0.000 0.458 20 H N -0.824 117.965 119.070 -0.468 0.000 2.539 20 H HA 0.222 4.777 4.556 -0.001 0.000 0.267 20 H C 2.326 177.163 175.328 -0.818 0.000 0.982 20 H CA 0.507 56.121 56.048 -0.724 0.000 1.146 20 H CB -0.066 28.941 29.762 -1.259 0.000 1.382 20 H HN 0.568 nan 8.280 nan 0.000 0.577 21 A N 1.436 123.960 122.820 -0.494 0.000 1.882 21 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 21 A C 2.800 180.272 177.584 -0.186 0.000 1.253 21 A CA 2.175 53.998 52.037 -0.357 0.000 0.664 21 A CB -1.434 17.434 19.000 -0.221 0.000 0.838 21 A HN 0.483 nan 8.150 nan 0.000 0.460 22 G N -0.980 107.740 108.800 -0.133 0.000 2.503 22 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.221 22 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.221 22 G C 1.493 176.356 174.900 -0.062 0.000 1.131 22 G CA 1.437 46.498 45.100 -0.066 0.000 0.756 22 G HN 0.773 nan 8.290 nan 0.000 0.572 23 E N -0.844 119.277 120.200 -0.131 0.000 2.072 23 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 23 E C 2.186 178.834 176.600 0.081 0.000 0.982 23 E CA 0.606 56.973 56.400 -0.056 0.000 0.803 23 E CB -0.182 29.452 29.700 -0.110 0.000 0.755 23 E HN 0.475 nan 8.360 nan 0.000 0.453 24 Y N 0.339 120.569 120.300 -0.116 0.000 2.224 24 Y HA -0.002 4.547 4.550 -0.001 0.000 0.289 24 Y C 2.480 178.360 175.900 -0.033 0.000 1.146 24 Y CA 1.049 59.074 58.100 -0.125 0.000 1.182 24 Y CB -1.316 37.030 38.460 -0.189 0.000 0.983 24 Y HN 0.189 nan 8.280 nan 0.000 0.524 25 G N -0.245 108.642 108.800 0.145 0.000 2.446 25 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 25 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 25 G C 1.986 176.923 174.900 0.061 0.000 1.168 25 G CA 1.342 46.503 45.100 0.101 0.000 0.771 25 G HN 0.463 nan 8.290 nan 0.000 0.551 26 A N 0.535 123.392 122.820 0.061 0.000 1.933 26 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 26 A C 2.162 179.782 177.584 0.060 0.000 1.175 26 A CA 2.059 54.133 52.037 0.062 0.000 0.628 26 A CB -0.421 18.615 19.000 0.059 0.000 0.814 26 A HN 0.504 nan 8.150 nan 0.000 0.444 27 E N -0.281 119.968 120.200 0.082 0.000 2.107 27 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 27 E C 2.135 178.749 176.600 0.024 0.000 0.982 27 E CA 0.817 57.267 56.400 0.083 0.000 0.809 27 E CB -0.226 29.546 29.700 0.121 0.000 0.756 27 E HN 0.539 nan 8.360 nan 0.000 0.459 28 A N 1.155 123.983 122.820 0.013 0.000 1.877 28 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 28 A C 2.180 179.700 177.584 -0.108 0.000 1.186 28 A CA 1.220 53.240 52.037 -0.028 0.000 0.620 28 A CB -0.697 18.309 19.000 0.009 0.000 0.822 28 A HN 0.292 nan 8.150 nan 0.000 0.443 29 L N -0.932 120.202 121.223 -0.148 0.000 2.017 29 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 29 L C 2.660 179.240 176.870 -0.483 0.000 1.073 29 L CA 1.893 56.485 54.840 -0.413 0.000 0.745 29 L CB -0.617 41.264 42.059 -0.298 0.000 0.894 29 L HN 0.616 nan 8.230 nan 0.000 0.432 30 E N 0.576 120.695 120.200 -0.134 0.000 2.085 30 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 30 E C 2.342 178.944 176.600 0.002 0.000 0.994 30 E CA 1.266 57.691 56.400 0.042 0.000 0.801 30 E CB 0.070 29.855 29.700 0.142 0.000 0.743 30 E HN 0.318 nan 8.360 nan 0.000 0.453 31 R N -0.109 120.364 120.500 -0.044 0.000 2.096 31 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 31 R C 2.549 178.827 176.300 -0.037 0.000 1.127 31 R CA 1.724 57.798 56.100 -0.043 0.000 0.968 31 R CB -0.339 29.930 30.300 -0.052 0.000 0.861 31 R HN 0.363 nan 8.270 nan 0.000 0.440 32 M N -0.036 119.519 119.600 -0.076 0.000 2.086 32 M HA -0.173 4.307 4.480 -0.001 0.000 0.261 32 M C 1.325 177.674 176.300 0.082 0.000 1.067 32 M CA 1.784 57.097 55.300 0.022 0.000 1.116 32 M CB -0.028 32.465 32.600 -0.178 0.000 1.348 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.399 120.391 119.950 0.069 0.000 2.171 33 F HA -0.155 4.372 4.527 0.001 0.000 0.300 33 F C 1.939 177.752 175.800 0.022 0.000 1.090 33 F CA 1.117 59.143 58.000 0.043 0.000 1.293 33 F CB -1.032 37.964 39.000 -0.006 0.000 1.013 33 F HN 0.153 nan 8.300 nan 0.000 0.486 34 L N -1.369 119.947 121.223 0.155 0.000 2.162 34 L HA -0.043 4.297 4.340 -0.001 0.000 0.205 34 L C 2.392 179.221 176.870 -0.068 0.000 1.086 34 L CA 1.287 56.154 54.840 0.046 0.000 0.778 34 L CB -1.089 40.980 42.059 0.018 0.000 0.928 34 L HN -0.076 nan 8.230 nan 0.000 0.446 35 S N -1.295 114.294 115.700 -0.184 0.000 2.395 35 S HA 0.096 4.566 4.470 -0.001 0.000 0.225 35 S C 0.138 174.285 174.600 -0.754 0.000 1.027 35 S CA 0.624 58.490 58.200 -0.557 0.000 0.965 35 S CB -0.028 62.662 63.200 -0.850 0.000 0.812 35 S HN 0.184 nan 8.310 nan 0.000 0.482 36 F N 1.236 121.243 119.950 0.094 0.000 2.564 36 F HA 0.387 4.913 4.527 -0.002 0.000 0.361 36 F C -2.143 173.744 175.800 0.144 0.000 1.161 36 F CA -2.562 55.500 58.000 0.104 0.000 1.198 36 F CB 1.263 40.321 39.000 0.098 0.000 1.424 36 F HN -0.034 nan 8.300 nan 0.000 0.517 37 P HA -0.117 nan 4.420 nan 0.000 0.226 37 P C 1.550 178.968 177.300 0.197 0.000 1.153 37 P CA 1.279 64.493 63.100 0.190 0.000 0.777 37 P CB -0.175 31.590 31.700 0.109 0.000 0.794 38 T N -3.141 111.539 114.554 0.211 0.000 3.035 38 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 38 T C 1.707 176.553 174.700 0.243 0.000 1.109 38 T CA 1.759 63.964 62.100 0.175 0.000 1.119 38 T CB -1.715 67.247 68.868 0.156 0.000 0.900 38 T HN 0.241 nan 8.240 nan 0.000 0.503 39 T N 0.097 114.860 114.554 0.348 0.000 2.962 39 T HA 0.034 4.383 4.350 -0.001 0.000 0.270 39 T C 1.793 176.845 174.700 0.587 0.000 1.088 39 T CA 0.642 63.038 62.100 0.493 0.000 1.127 39 T CB -0.480 68.655 68.868 0.445 0.000 0.883 39 T HN 0.440 nan 8.240 nan 0.000 0.493 40 K N 1.279 121.914 120.400 0.392 0.000 2.362 40 K HA -0.050 4.269 4.320 -0.001 0.000 0.200 40 K C 2.600 179.287 176.600 0.145 0.000 1.046 40 K CA 1.484 57.886 56.287 0.193 0.000 0.952 40 K CB -0.435 32.072 32.500 0.012 0.000 0.753 40 K HN 0.699 nan 8.250 nan 0.000 0.466 41 T N -1.689 112.909 114.554 0.073 0.000 2.929 41 T HA -0.167 4.183 4.350 -0.001 0.000 0.271 41 T C 1.536 176.081 174.700 -0.259 0.000 1.085 41 T CA 0.954 62.973 62.100 -0.136 0.000 1.125 41 T CB -0.333 68.377 68.868 -0.264 0.000 0.874 41 T HN 0.200 nan 8.240 nan 0.000 0.494 42 Y N 0.028 120.346 120.300 0.030 0.000 2.523 42 Y HA 0.392 4.942 4.550 0.000 0.000 0.279 42 Y C 0.592 176.202 175.900 -0.483 0.000 1.139 42 Y CA -0.557 57.412 58.100 -0.219 0.000 1.296 42 Y CB 0.057 38.305 38.460 -0.352 0.000 1.045 42 Y HN 0.252 nan 8.280 nan 0.000 0.538 43 F N 0.114 120.068 119.950 0.006 0.000 2.818 43 F HA 0.341 4.867 4.527 -0.001 0.000 0.369 43 F C -1.747 174.020 175.800 -0.055 0.000 1.327 43 F CA -2.241 55.649 58.000 -0.183 0.000 1.211 43 F CB 0.401 39.068 39.000 -0.554 0.000 1.036 43 F HN -0.114 nan 8.300 nan 0.000 0.510 44 P HA -0.174 nan 4.420 nan 0.000 0.230 44 P C 0.995 178.419 177.300 0.207 0.000 1.158 44 P CA 1.487 64.669 63.100 0.137 0.000 0.769 44 P CB -0.165 31.581 31.700 0.077 0.000 0.807 45 H N -3.028 116.120 119.070 0.129 0.000 2.529 45 H HA 0.257 4.812 4.556 -0.002 0.000 0.277 45 H C -0.251 175.278 175.328 0.335 0.000 1.004 45 H CA -0.653 55.506 56.048 0.185 0.000 1.167 45 H CB -0.635 29.229 29.762 0.170 0.000 1.445 45 H HN -0.012 nan 8.280 nan 0.000 0.554 46 F N 1.640 121.427 119.950 -0.272 0.000 2.507 46 F HA 0.274 4.799 4.527 -0.003 0.000 0.327 46 F C 0.190 175.908 175.800 -0.137 0.000 1.068 46 F CA -1.735 56.118 58.000 -0.245 0.000 0.965 46 F CB 1.670 40.527 39.000 -0.238 0.000 1.192 46 F HN -0.031 nan 8.300 nan 0.000 0.476 47 D N 2.570 122.964 120.400 -0.009 0.000 2.313 47 D HA 0.232 4.871 4.640 -0.001 0.000 0.239 47 D C 0.084 176.384 176.300 0.001 0.000 1.142 47 D CA 0.086 54.074 54.000 -0.020 0.000 0.847 47 D CB 0.614 41.383 40.800 -0.053 0.000 1.082 47 D HN 0.480 nan 8.370 nan 0.000 0.480 48 L N 2.753 123.959 121.223 -0.028 0.000 2.728 48 L HA 0.143 4.483 4.340 -0.001 0.000 0.235 48 L C 0.804 177.673 176.870 -0.001 0.000 1.197 48 L CA -0.351 54.448 54.840 -0.069 0.000 0.992 48 L CB -0.334 41.545 42.059 -0.301 0.000 1.263 48 L HN 0.253 nan 8.230 nan 0.000 0.484 49 S N -2.192 113.518 115.700 0.017 0.000 2.603 49 S HA 0.120 4.589 4.470 -0.001 0.000 0.268 49 S C 0.023 174.674 174.600 0.086 0.000 1.317 49 S CA -0.651 57.582 58.200 0.055 0.000 1.012 49 S CB 0.667 63.891 63.200 0.040 0.000 0.926 49 S HN 0.285 nan 8.310 nan 0.000 0.539 50 H N 0.676 119.767 119.070 0.034 0.000 3.094 50 H HA 0.337 4.892 4.556 -0.001 0.000 0.320 50 H C 1.598 176.948 175.328 0.036 0.000 1.000 50 H CA 1.449 57.524 56.048 0.044 0.000 1.413 50 H CB -0.472 29.310 29.762 0.033 0.000 1.405 50 H HN 1.136 nan 8.280 nan 0.000 0.586 51 G N 3.365 111.835 108.800 -0.550 0.000 2.168 51 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.263 51 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.263 51 G C 0.486 175.288 174.900 -0.163 0.000 0.977 51 G CA 0.682 45.535 45.100 -0.411 0.000 0.659 51 G HN 1.148 nan 8.290 nan 0.000 0.533 52 S N -0.168 115.475 115.700 -0.095 0.000 2.563 52 S HA 0.543 5.013 4.470 -0.001 0.000 0.284 52 S C 1.854 176.417 174.600 -0.061 0.000 1.331 52 S CA 0.615 58.778 58.200 -0.062 0.000 1.047 52 S CB 1.491 64.666 63.200 -0.041 0.000 0.859 52 S HN 1.793 nan 8.310 nan 0.000 0.514 53 A N 2.631 125.407 122.820 -0.073 0.000 2.019 53 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 53 A C 2.326 179.859 177.584 -0.085 0.000 1.164 53 A CA 1.656 53.652 52.037 -0.068 0.000 0.644 53 A CB -0.826 18.131 19.000 -0.071 0.000 0.805 53 A HN 0.952 nan 8.150 nan 0.000 0.449 54 Q N -0.784 118.918 119.800 -0.164 0.000 2.083 54 Q HA -0.069 4.270 4.340 -0.001 0.000 0.198 54 Q C 2.132 178.109 176.000 -0.037 0.000 0.969 54 Q CA 1.433 57.039 55.803 -0.329 0.000 0.838 54 Q CB -0.168 28.124 28.738 -0.744 0.000 0.900 54 Q HN 0.501 nan 8.270 nan 0.000 0.436 55 V N 1.309 121.266 119.914 0.071 0.000 2.270 55 V HA -0.289 3.831 4.120 -0.001 0.000 0.245 55 V C 1.983 178.186 176.094 0.182 0.000 1.043 55 V CA 1.856 64.307 62.300 0.252 0.000 1.014 55 V CB -0.461 31.504 31.823 0.235 0.000 0.645 55 V HN 0.322 nan 8.190 nan 0.000 0.447 56 K N 0.357 120.805 120.400 0.080 0.000 2.089 56 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 56 K C 2.220 178.862 176.600 0.070 0.000 1.048 56 K CA 1.696 58.013 56.287 0.051 0.000 0.926 56 K CB -0.762 31.739 32.500 0.002 0.000 0.714 56 K HN 0.572 nan 8.250 nan 0.000 0.448 57 G N 0.636 109.487 108.800 0.084 0.000 2.421 57 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.216 57 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.216 57 G C 1.344 176.350 174.900 0.177 0.000 1.171 57 G CA 1.280 46.443 45.100 0.105 0.000 0.775 57 G HN 0.342 nan 8.290 nan 0.000 0.543 58 H N 0.910 120.095 119.070 0.192 0.000 2.353 58 H HA 0.010 4.566 4.556 0.000 0.000 0.300 58 H C 2.689 178.132 175.328 0.191 0.000 1.090 58 H CA 1.813 58.023 56.048 0.271 0.000 1.327 58 H CB -0.672 29.371 29.762 0.469 0.000 1.383 58 H HN 0.235 nan 8.280 nan 0.000 0.508 59 G N 0.546 109.392 108.800 0.077 0.000 2.553 59 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.218 59 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.218 59 G C 1.707 176.610 174.900 0.005 0.000 1.195 59 G CA 1.158 46.267 45.100 0.014 0.000 0.779 59 G HN 0.410 nan 8.290 nan 0.000 0.577 60 K N 0.375 120.793 120.400 0.029 0.000 2.097 60 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 60 K C 2.613 179.237 176.600 0.040 0.000 1.049 60 K CA 1.284 57.590 56.287 0.032 0.000 0.933 60 K CB -0.106 32.411 32.500 0.029 0.000 0.717 60 K HN 0.249 nan 8.250 nan 0.000 0.442 61 K N 0.409 120.828 120.400 0.032 0.000 2.057 61 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 61 K C 2.062 178.673 176.600 0.017 0.000 1.050 61 K CA 1.105 57.419 56.287 0.045 0.000 0.935 61 K CB -0.140 32.418 32.500 0.096 0.000 0.715 61 K HN -0.065 nan 8.250 nan 0.000 0.439 62 V N 1.605 121.475 119.914 -0.074 0.000 2.287 62 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 62 V C 2.382 178.524 176.094 0.079 0.000 1.053 62 V CA 2.154 64.433 62.300 -0.035 0.000 1.027 62 V CB -0.634 31.116 31.823 -0.123 0.000 0.646 62 V HN 0.383 nan 8.190 nan 0.000 0.447 63 A N -0.437 122.460 122.820 0.128 0.000 1.930 63 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 63 A C 1.962 179.715 177.584 0.282 0.000 1.175 63 A CA 1.936 54.141 52.037 0.280 0.000 0.627 63 A CB -0.600 18.532 19.000 0.220 0.000 0.815 63 A HN 0.542 nan 8.150 nan 0.000 0.443 64 D N 0.139 120.640 120.400 0.168 0.000 2.117 64 D HA -0.056 4.584 4.640 -0.001 0.000 0.197 64 D C 2.200 178.576 176.300 0.127 0.000 0.987 64 D CA 1.565 55.654 54.000 0.149 0.000 0.829 64 D CB -0.371 40.491 40.800 0.104 0.000 0.961 64 D HN 0.422 nan 8.370 nan 0.000 0.460 65 A N 0.342 123.222 122.820 0.099 0.000 1.930 65 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 65 A C 2.337 179.941 177.584 0.033 0.000 1.175 65 A CA 0.736 52.814 52.037 0.069 0.000 0.627 65 A CB -0.615 18.427 19.000 0.069 0.000 0.815 65 A HN 0.209 nan 8.150 nan 0.000 0.443 66 L N -0.836 120.396 121.223 0.015 0.000 2.093 66 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 66 L C 2.728 179.432 176.870 -0.276 0.000 1.085 66 L CA 1.634 56.385 54.840 -0.148 0.000 0.755 66 L CB -1.070 40.847 42.059 -0.236 0.000 0.904 66 L HN 0.311 nan 8.230 nan 0.000 0.435 67 T N -0.351 114.171 114.554 -0.054 0.000 2.684 67 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 67 T C 1.729 176.442 174.700 0.021 0.000 1.036 67 T CA 1.866 63.997 62.100 0.053 0.000 1.148 67 T CB -0.369 68.703 68.868 0.340 0.000 0.863 67 T HN 0.293 nan 8.240 nan 0.000 0.436 68 N N 1.574 120.324 118.700 0.084 0.000 2.104 68 N HA -0.081 4.658 4.740 -0.001 0.000 0.190 68 N C 1.850 177.470 175.510 0.183 0.000 1.024 68 N CA 1.673 54.819 53.050 0.161 0.000 0.853 68 N CB -0.484 38.086 38.487 0.140 0.000 1.008 68 N HN 0.379 nan 8.380 nan 0.000 0.424 69 A N -0.152 122.722 122.820 0.091 0.000 1.898 69 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 69 A C 2.436 180.106 177.584 0.143 0.000 1.181 69 A CA 1.496 53.617 52.037 0.141 0.000 0.620 69 A CB -0.769 18.306 19.000 0.124 0.000 0.819 69 A HN 0.175 nan 8.150 nan 0.000 0.442 70 V N -0.043 119.850 119.914 -0.034 0.000 2.343 70 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 70 V C 3.033 179.047 176.094 -0.134 0.000 1.051 70 V CA 1.852 64.013 62.300 -0.231 0.000 1.036 70 V CB -1.246 30.298 31.823 -0.465 0.000 0.654 70 V HN 0.598 nan 8.190 nan 0.000 0.451 71 A N -0.475 122.272 122.820 -0.122 0.000 1.933 71 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 71 A C 1.497 178.840 177.584 -0.401 0.000 1.175 71 A CA 1.786 53.658 52.037 -0.274 0.000 0.628 71 A CB -0.537 18.241 19.000 -0.369 0.000 0.814 71 A HN 0.768 nan 8.150 nan 0.000 0.444 72 H N -2.138 116.936 119.070 0.007 0.000 2.534 72 H HA 0.355 4.910 4.556 -0.001 0.000 0.250 72 H C 0.935 176.279 175.328 0.025 0.000 1.256 72 H CA 0.012 56.068 56.048 0.014 0.000 1.000 72 H CB 0.587 30.358 29.762 0.015 0.000 1.801 72 H HN 0.110 nan 8.280 nan 0.000 0.569 73 V N 0.330 120.303 119.914 0.097 0.000 2.392 73 V HA -0.248 3.871 4.120 -0.001 0.000 0.249 73 V C 1.316 177.460 176.094 0.083 0.000 1.059 73 V CA 2.168 64.528 62.300 0.101 0.000 1.051 73 V CB 0.051 31.898 31.823 0.040 0.000 0.658 73 V HN 0.612 nan 8.190 nan 0.000 0.455 74 D N -0.617 119.821 120.400 0.063 0.000 2.363 74 D HA -0.011 4.628 4.640 -0.001 0.000 0.226 74 D C 0.641 176.972 176.300 0.051 0.000 1.020 74 D CA 0.880 54.908 54.000 0.048 0.000 0.892 74 D CB 0.171 40.992 40.800 0.035 0.000 0.900 74 D HN 0.527 nan 8.370 nan 0.000 0.531 75 D N -0.609 119.833 120.400 0.071 0.000 2.940 75 D HA 0.128 4.768 4.640 -0.001 0.000 0.366 75 D C 1.548 177.870 176.300 0.037 0.000 1.446 75 D CA -0.100 53.930 54.000 0.050 0.000 0.780 75 D CB 0.115 40.950 40.800 0.058 0.000 1.206 75 D HN -0.150 nan 8.370 nan 0.000 0.454 76 M N 0.054 119.676 119.600 0.038 0.000 2.073 76 M HA -0.086 4.394 4.480 -0.001 0.000 0.258 76 M C -0.741 175.547 176.300 -0.020 0.000 1.070 76 M CA 1.919 57.227 55.300 0.014 0.000 1.103 76 M CB -1.465 31.136 32.600 0.002 0.000 1.321 76 M HN 0.073 nan 8.290 nan 0.000 0.405 77 P HA -0.149 nan 4.420 nan 0.000 0.216 77 P C 0.786 178.069 177.300 -0.028 0.000 1.157 77 P CA 1.507 64.588 63.100 -0.031 0.000 0.880 77 P CB -0.216 31.468 31.700 -0.027 0.000 0.791 78 N N -0.813 117.870 118.700 -0.029 0.000 2.135 78 N HA -0.065 4.675 4.740 -0.001 0.000 0.186 78 N C 1.746 177.217 175.510 -0.065 0.000 1.027 78 N CA 1.515 54.540 53.050 -0.041 0.000 0.849 78 N CB -1.241 37.221 38.487 -0.042 0.000 1.002 78 N HN 0.023 nan 8.380 nan 0.000 0.425 79 A N 0.191 122.958 122.820 -0.088 0.000 2.019 79 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 79 A C 1.646 179.191 177.584 -0.065 0.000 1.164 79 A CA 0.911 52.865 52.037 -0.138 0.000 0.644 79 A CB -0.364 18.528 19.000 -0.179 0.000 0.805 79 A HN 0.259 nan 8.150 nan 0.000 0.449 80 L N -1.030 120.171 121.223 -0.037 0.000 2.769 80 L HA 0.124 4.464 4.340 -0.001 0.000 0.240 80 L C 2.120 178.987 176.870 -0.004 0.000 1.163 80 L CA 0.313 55.143 54.840 -0.016 0.000 0.962 80 L CB 0.044 42.084 42.059 -0.033 0.000 1.258 80 L HN 0.385 nan 8.230 nan 0.000 0.513 81 S N 1.293 116.987 115.700 -0.011 0.000 2.368 81 S HA -0.316 4.153 4.470 -0.001 0.000 0.226 81 S C 2.201 176.816 174.600 0.024 0.000 1.044 81 S CA 2.097 60.298 58.200 0.002 0.000 1.062 81 S CB 0.090 63.288 63.200 -0.003 0.000 0.931 81 S HN 0.558 nan 8.310 nan 0.000 0.440 82 A N 0.542 123.379 122.820 0.029 0.000 1.902 82 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 82 A C 2.128 179.756 177.584 0.072 0.000 1.181 82 A CA 1.573 53.638 52.037 0.047 0.000 0.623 82 A CB -0.758 18.267 19.000 0.043 0.000 0.818 82 A HN 0.520 nan 8.150 nan 0.000 0.443 83 L N -0.127 121.150 121.223 0.090 0.000 2.156 83 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 83 L C 2.696 179.687 176.870 0.200 0.000 1.095 83 L CA 1.946 56.890 54.840 0.173 0.000 0.770 83 L CB -0.420 41.735 42.059 0.159 0.000 0.914 83 L HN 0.332 nan 8.230 nan 0.000 0.439 84 S N -0.632 115.121 115.700 0.087 0.000 2.356 84 S HA -0.188 4.281 4.470 -0.001 0.000 0.223 84 S C 1.608 176.226 174.600 0.029 0.000 1.032 84 S CA 1.369 59.600 58.200 0.053 0.000 1.005 84 S CB -0.368 62.832 63.200 0.001 0.000 0.867 84 S HN 0.482 nan 8.310 nan 0.000 0.449 85 D N 1.210 121.618 120.400 0.014 0.000 2.104 85 D HA -0.092 4.547 4.640 -0.001 0.000 0.194 85 D C 1.990 178.242 176.300 -0.079 0.000 0.994 85 D CA 0.860 54.839 54.000 -0.034 0.000 0.830 85 D CB -0.418 40.436 40.800 0.090 0.000 0.959 85 D HN 0.208 nan 8.370 nan 0.000 0.452 86 L N 0.695 121.927 121.223 0.014 0.000 2.012 86 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 86 L C 2.037 178.855 176.870 -0.085 0.000 1.073 86 L CA 1.965 56.789 54.840 -0.026 0.000 0.748 86 L CB -0.712 41.334 42.059 -0.023 0.000 0.891 86 L HN 0.043 nan 8.230 nan 0.000 0.431 87 H N -0.918 118.150 119.070 -0.003 0.000 2.428 87 H HA 0.118 4.674 4.556 -0.000 0.000 0.296 87 H C 2.138 177.367 175.328 -0.166 0.000 1.062 87 H CA 1.223 57.305 56.048 0.057 0.000 1.350 87 H CB -0.205 29.721 29.762 0.274 0.000 1.403 87 H HN 0.505 nan 8.280 nan 0.000 0.533 88 A N 0.400 123.086 122.820 -0.222 0.000 1.873 88 A HA -0.163 4.156 4.320 -0.001 0.000 0.215 88 A C 1.526 178.702 177.584 -0.680 0.000 1.186 88 A CA 1.650 53.278 52.037 -0.682 0.000 0.616 88 A CB -0.239 18.362 19.000 -0.665 0.000 0.823 88 A HN 0.436 nan 8.150 nan 0.000 0.442 89 H N -1.297 117.694 119.070 -0.133 0.000 2.553 89 H HA 0.195 4.751 4.556 -0.001 0.000 0.276 89 H C 1.558 176.822 175.328 -0.106 0.000 0.979 89 H CA 1.358 57.339 56.048 -0.112 0.000 1.268 89 H CB 0.189 29.914 29.762 -0.061 0.000 1.450 89 H HN 0.401 nan 8.280 nan 0.000 0.527 90 K N 0.133 120.511 120.400 -0.036 0.000 2.266 90 K HA 0.233 4.553 4.320 -0.001 0.000 0.209 90 K C 2.261 178.805 176.600 -0.093 0.000 1.065 90 K CA 0.139 56.394 56.287 -0.053 0.000 0.946 90 K CB -0.102 32.368 32.500 -0.050 0.000 1.069 90 K HN -0.016 nan 8.250 nan 0.000 0.472 91 L N 0.448 121.591 121.223 -0.134 0.000 2.072 91 L HA 0.038 4.378 4.340 -0.001 0.000 0.205 91 L C 0.095 176.930 176.870 -0.059 0.000 1.079 91 L CA 0.482 55.244 54.840 -0.130 0.000 0.752 91 L CB -0.292 41.625 42.059 -0.236 0.000 0.906 91 L HN 0.222 nan 8.230 nan 0.000 0.436 92 R N -0.324 120.112 120.500 -0.106 0.000 3.264 92 R HA -0.136 4.204 4.340 -0.001 0.000 0.251 92 R C -0.713 175.639 176.300 0.085 0.000 0.971 92 R CA -0.134 55.884 56.100 -0.136 0.000 0.658 92 R CB -2.001 28.240 30.300 -0.099 0.000 1.095 92 R HN 0.048 nan 8.270 nan 0.000 0.443 93 V N 1.100 121.091 119.914 0.128 0.000 2.521 93 V HA -0.011 4.108 4.120 -0.001 0.000 0.286 93 V C 1.038 177.277 176.094 0.241 0.000 1.034 93 V CA -0.006 62.219 62.300 -0.124 0.000 1.045 93 V CB 1.232 32.814 31.823 -0.400 0.000 0.974 93 V HN 0.305 nan 8.190 nan 0.000 0.480 94 D N 5.822 126.364 120.400 0.237 0.000 2.488 94 D HA 0.051 4.690 4.640 -0.001 0.000 0.238 94 D C -1.571 174.882 176.300 0.255 0.000 1.138 94 D CA -0.760 53.411 54.000 0.285 0.000 0.873 94 D CB 1.247 42.201 40.800 0.255 0.000 1.183 94 D HN 0.321 nan 8.370 nan 0.000 0.458 95 P HA -0.184 nan 4.420 nan 0.000 0.218 95 P C 1.282 178.709 177.300 0.211 0.000 1.146 95 P CA 0.388 63.582 63.100 0.156 0.000 0.813 95 P CB 0.222 31.849 31.700 -0.121 0.000 0.778 96 V N 0.021 120.005 119.914 0.116 0.000 2.594 96 V HA -0.224 3.895 4.120 -0.001 0.000 0.253 96 V C 1.803 177.912 176.094 0.026 0.000 1.069 96 V CA 1.833 64.167 62.300 0.055 0.000 1.082 96 V CB -0.915 30.926 31.823 0.031 0.000 0.680 96 V HN 0.197 nan 8.190 nan 0.000 0.469 97 N N -0.404 118.300 118.700 0.006 0.000 2.381 97 N HA -0.110 4.630 4.740 -0.001 0.000 0.182 97 N C 1.626 177.026 175.510 -0.184 0.000 1.025 97 N CA 1.336 54.310 53.050 -0.127 0.000 0.888 97 N CB -0.246 38.100 38.487 -0.235 0.000 0.965 97 N HN 0.509 nan 8.380 nan 0.000 0.438 98 F N 1.953 121.835 119.950 -0.112 0.000 2.171 98 F HA -0.073 4.454 4.527 -0.001 0.000 0.300 98 F C 2.297 178.035 175.800 -0.103 0.000 1.090 98 F CA 0.982 58.911 58.000 -0.119 0.000 1.293 98 F CB -0.219 38.685 39.000 -0.159 0.000 1.013 98 F HN -0.063 nan 8.300 nan 0.000 0.486 99 K N 0.329 120.764 120.400 0.060 0.000 2.097 99 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 99 K C 1.984 178.551 176.600 -0.055 0.000 1.050 99 K CA 1.217 57.501 56.287 -0.006 0.000 0.938 99 K CB -0.394 32.078 32.500 -0.046 0.000 0.718 99 K HN 0.291 nan 8.250 nan 0.000 0.442 100 L N 0.516 121.638 121.223 -0.169 0.000 2.005 100 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 100 L C 2.460 179.295 176.870 -0.058 0.000 1.072 100 L CA 0.683 55.333 54.840 -0.317 0.000 0.744 100 L CB -0.621 41.099 42.059 -0.565 0.000 0.895 100 L HN 0.144 nan 8.230 nan 0.000 0.433 101 L N -0.335 120.853 121.223 -0.058 0.000 2.046 101 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 101 L C 2.622 179.509 176.870 0.028 0.000 1.077 101 L CA 1.737 56.563 54.840 -0.023 0.000 0.747 101 L CB -0.583 41.432 42.059 -0.072 0.000 0.896 101 L HN 0.082 nan 8.230 nan 0.000 0.432 102 S N -1.083 114.642 115.700 0.042 0.000 2.365 102 S HA -0.330 4.139 4.470 -0.001 0.000 0.225 102 S C 1.956 176.622 174.600 0.111 0.000 1.039 102 S CA 1.672 59.916 58.200 0.073 0.000 1.033 102 S CB -0.702 62.538 63.200 0.065 0.000 0.887 102 S HN 0.817 nan 8.310 nan 0.000 0.447 103 H N 0.394 119.490 119.070 0.044 0.000 2.319 103 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 103 H C 2.129 177.514 175.328 0.094 0.000 1.092 103 H CA 1.905 58.002 56.048 0.082 0.000 1.302 103 H CB -0.777 29.040 29.762 0.092 0.000 1.373 103 H HN 0.385 nan 8.280 nan 0.000 0.497 104 C N -0.045 119.248 119.300 -0.010 0.000 2.432 104 C HA -0.032 4.428 4.460 -0.001 0.000 0.280 104 C C 2.734 177.670 174.990 -0.090 0.000 1.353 104 C CA 0.467 59.429 59.018 -0.093 0.000 1.766 104 C CB -1.101 26.666 27.740 0.045 0.000 1.924 104 C HN 0.545 nan 8.230 nan 0.000 0.509 105 L N 0.084 121.295 121.223 -0.020 0.000 2.072 105 L HA 0.001 4.341 4.340 -0.001 0.000 0.205 105 L C 2.245 179.115 176.870 0.001 0.000 1.079 105 L CA 1.464 56.324 54.840 0.033 0.000 0.752 105 L CB -1.223 40.895 42.059 0.099 0.000 0.906 105 L HN 0.228 nan 8.230 nan 0.000 0.436 106 L N -1.333 119.883 121.223 -0.012 0.000 2.017 106 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 106 L C 2.439 179.172 176.870 -0.228 0.000 1.073 106 L CA 1.423 56.244 54.840 -0.032 0.000 0.745 106 L CB -0.440 41.665 42.059 0.077 0.000 0.894 106 L HN 0.045 nan 8.230 nan 0.000 0.432 107 V N -0.836 118.904 119.914 -0.289 0.000 2.324 107 V HA -0.365 3.754 4.120 -0.001 0.000 0.250 107 V C 2.439 178.342 176.094 -0.317 0.000 1.060 107 V CA 2.396 64.499 62.300 -0.327 0.000 1.042 107 V CB -1.201 30.423 31.823 -0.332 0.000 0.650 107 V HN 0.557 nan 8.190 nan 0.000 0.450 108 T N 0.111 114.527 114.554 -0.229 0.000 2.777 108 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 108 T C 1.874 176.407 174.700 -0.279 0.000 1.040 108 T CA 1.058 63.040 62.100 -0.196 0.000 1.141 108 T CB -0.260 68.550 68.868 -0.097 0.000 0.868 108 T HN 0.131 nan 8.240 nan 0.000 0.444 109 L N 1.412 122.463 121.223 -0.288 0.000 2.046 109 L HA 0.027 4.367 4.340 -0.001 0.000 0.208 109 L C 2.838 179.368 176.870 -0.565 0.000 1.077 109 L CA 1.590 56.244 54.840 -0.310 0.000 0.747 109 L CB -1.639 40.361 42.059 -0.099 0.000 0.896 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 A N -0.685 121.587 122.820 -0.912 0.000 1.902 110 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 110 A C 2.450 179.684 177.584 -0.583 0.000 1.181 110 A CA 1.829 53.157 52.037 -1.182 0.000 0.623 110 A CB -0.783 17.539 19.000 -1.130 0.000 0.818 110 A HN 0.396 nan 8.150 nan 0.000 0.443 111 A N -1.842 120.679 122.820 -0.499 0.000 2.015 111 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 111 A C 1.955 179.172 177.584 -0.611 0.000 1.163 111 A CA 1.460 53.203 52.037 -0.490 0.000 0.646 111 A CB -0.648 18.048 19.000 -0.508 0.000 0.806 111 A HN 0.685 nan 8.150 nan 0.000 0.448 112 H N -1.540 117.285 119.070 -0.408 0.000 2.639 112 H HA 0.304 4.860 4.556 -0.001 0.000 0.267 112 H C -0.060 175.119 175.328 -0.248 0.000 0.958 112 H CA 0.394 56.206 56.048 -0.393 0.000 1.221 112 H CB 0.372 29.650 29.762 -0.806 0.000 1.446 112 H HN 0.294 nan 8.280 nan 0.000 0.512 113 L N 3.188 124.331 121.223 -0.135 0.000 2.581 113 L HA 0.198 4.537 4.340 -0.001 0.000 0.241 113 L C -1.646 175.213 176.870 -0.018 0.000 1.265 113 L CA -1.394 53.419 54.840 -0.045 0.000 0.954 113 L CB 1.427 43.488 42.059 0.003 0.000 1.269 113 L HN -0.065 nan 8.230 nan 0.000 0.475 114 P HA -0.220 nan 4.420 nan 0.000 0.215 114 P C 1.432 178.760 177.300 0.046 0.000 1.157 114 P CA 1.563 64.661 63.100 -0.004 0.000 0.868 114 P CB 0.509 32.192 31.700 -0.027 0.000 0.788 115 A N -0.087 122.754 122.820 0.035 0.000 1.968 115 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 115 A C 1.969 179.592 177.584 0.065 0.000 1.169 115 A CA 1.491 53.553 52.037 0.042 0.000 0.638 115 A CB -0.911 18.105 19.000 0.025 0.000 0.812 115 A HN 0.141 nan 8.150 nan 0.000 0.446 116 E N -1.485 118.766 120.200 0.086 0.000 2.385 116 E HA 0.125 4.475 4.350 -0.001 0.000 0.194 116 E C 0.158 176.858 176.600 0.167 0.000 1.013 116 E CA -0.037 56.427 56.400 0.106 0.000 0.866 116 E CB -0.118 29.642 29.700 0.100 0.000 0.832 116 E HN 0.518 nan 8.360 nan 0.000 0.500 117 F N 2.798 122.754 119.950 0.011 0.000 2.640 117 F HA 0.129 4.656 4.527 -0.001 0.000 0.354 117 F C 0.441 176.271 175.800 0.049 0.000 1.213 117 F CA -0.547 57.465 58.000 0.019 0.000 1.314 117 F CB -0.547 38.441 39.000 -0.019 0.000 1.679 117 F HN -0.174 nan 8.300 nan 0.000 0.622 118 T N 0.572 115.102 114.554 -0.041 0.000 2.754 118 T HA 0.269 4.618 4.350 -0.001 0.000 0.286 118 T C -1.640 172.963 174.700 -0.162 0.000 0.997 118 T CA -1.497 60.568 62.100 -0.059 0.000 0.982 118 T CB 1.114 69.966 68.868 -0.026 0.000 1.027 118 T HN 0.097 nan 8.240 nan 0.000 0.529 119 P HA 0.045 nan 4.420 nan 0.000 0.217 119 P C 1.597 178.819 177.300 -0.132 0.000 1.150 119 P CA 1.356 64.377 63.100 -0.132 0.000 0.832 119 P CB -0.299 31.347 31.700 -0.089 0.000 0.787 120 A N -0.809 121.958 122.820 -0.088 0.000 1.929 120 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 120 A C 2.307 179.856 177.584 -0.058 0.000 1.176 120 A CA 1.407 53.406 52.037 -0.064 0.000 0.628 120 A CB -1.577 17.400 19.000 -0.039 0.000 0.816 120 A HN -0.002 nan 8.150 nan 0.000 0.444 121 V N -0.421 119.449 119.914 -0.073 0.000 2.270 121 V HA -0.305 3.814 4.120 -0.001 0.000 0.245 121 V C 2.370 178.418 176.094 -0.077 0.000 1.043 121 V CA 2.305 64.573 62.300 -0.053 0.000 1.014 121 V CB -1.065 30.742 31.823 -0.026 0.000 0.645 121 V HN 0.862 nan 8.190 nan 0.000 0.447 122 H N 0.306 119.116 119.070 -0.433 0.000 2.267 122 H HA -0.319 4.237 4.556 -0.001 0.000 0.291 122 H C 2.229 177.458 175.328 -0.165 0.000 1.094 122 H CA 2.035 57.759 56.048 -0.541 0.000 1.227 122 H CB -0.045 29.194 29.762 -0.872 0.000 1.351 122 H HN 0.420 nan 8.280 nan 0.000 0.483 123 A N -0.004 122.808 122.820 -0.013 0.000 1.908 123 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 123 A C 2.632 180.248 177.584 0.054 0.000 1.181 123 A CA 2.009 54.044 52.037 -0.003 0.000 0.627 123 A CB -0.853 18.113 19.000 -0.057 0.000 0.818 123 A HN 0.543 nan 8.150 nan 0.000 0.445 124 S N -0.331 115.397 115.700 0.047 0.000 2.383 124 S HA -0.054 4.415 4.470 -0.001 0.000 0.227 124 S C 1.819 176.500 174.600 0.135 0.000 1.026 124 S CA 1.323 59.562 58.200 0.066 0.000 0.981 124 S CB -0.401 62.818 63.200 0.033 0.000 0.818 124 S HN 0.500 nan 8.310 nan 0.000 0.472 125 L N 0.990 122.306 121.223 0.155 0.000 2.027 125 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 125 L C 2.392 179.419 176.870 0.262 0.000 1.074 125 L CA 1.491 56.479 54.840 0.246 0.000 0.745 125 L CB -0.556 41.663 42.059 0.266 0.000 0.898 125 L HN 0.258 nan 8.230 nan 0.000 0.433 126 D N 0.082 120.616 120.400 0.222 0.000 2.123 126 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 126 D C 2.160 178.536 176.300 0.126 0.000 0.992 126 D CA 1.415 55.526 54.000 0.185 0.000 0.833 126 D CB 0.179 41.101 40.800 0.203 0.000 0.954 126 D HN 0.119 nan 8.370 nan 0.000 0.455 127 K N -0.777 119.693 120.400 0.116 0.000 2.057 127 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 127 K C 2.080 178.739 176.600 0.098 0.000 1.049 127 K CA 0.928 57.264 56.287 0.082 0.000 0.931 127 K CB -0.373 32.173 32.500 0.077 0.000 0.714 127 K HN 0.197 nan 8.250 nan 0.000 0.440 128 F N 2.183 122.135 119.950 0.004 0.000 2.069 128 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 128 F C 1.772 177.555 175.800 -0.028 0.000 1.113 128 F CA 1.440 59.429 58.000 -0.019 0.000 1.214 128 F CB -0.342 38.645 39.000 -0.021 0.000 0.978 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N -0.028 121.131 121.223 -0.107 0.000 2.046 129 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 129 L C 2.825 179.577 176.870 -0.197 0.000 1.077 129 L CA 1.166 55.879 54.840 -0.212 0.000 0.747 129 L CB -1.323 40.735 42.059 -0.001 0.000 0.896 129 L HN 0.265 nan 8.230 nan 0.000 0.432 130 A N -0.489 122.269 122.820 -0.104 0.000 1.908 130 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 130 A C 2.519 180.005 177.584 -0.163 0.000 1.181 130 A CA 2.180 54.156 52.037 -0.102 0.000 0.627 130 A CB -0.605 18.367 19.000 -0.047 0.000 0.818 130 A HN 0.389 nan 8.150 nan 0.000 0.445 131 S N -0.496 115.093 115.700 -0.185 0.000 2.368 131 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 131 S C 1.889 176.319 174.600 -0.284 0.000 1.029 131 S CA 1.370 59.452 58.200 -0.197 0.000 0.988 131 S CB -0.464 62.654 63.200 -0.137 0.000 0.838 131 S HN 0.346 nan 8.310 nan 0.000 0.462 132 V N 1.710 121.367 119.914 -0.428 0.000 2.343 132 V HA -0.159 3.960 4.120 -0.001 0.000 0.247 132 V C 2.435 178.330 176.094 -0.333 0.000 1.051 132 V CA 1.851 63.896 62.300 -0.424 0.000 1.036 132 V CB -0.904 30.569 31.823 -0.584 0.000 0.654 132 V HN 0.421 nan 8.190 nan 0.000 0.451 133 S N -0.270 115.243 115.700 -0.311 0.000 2.368 133 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 133 S C 2.086 176.382 174.600 -0.507 0.000 1.030 133 S CA 1.975 59.947 58.200 -0.381 0.000 0.999 133 S CB -0.413 62.661 63.200 -0.210 0.000 0.844 133 S HN 0.712 nan 8.310 nan 0.000 0.459 134 T N 2.137 116.485 114.554 -0.345 0.000 2.708 134 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 134 T C 1.974 176.497 174.700 -0.296 0.000 1.037 134 T CA 1.365 63.284 62.100 -0.302 0.000 1.146 134 T CB -0.514 68.234 68.868 -0.200 0.000 0.865 134 T HN 0.210 nan 8.240 nan 0.000 0.435 135 V N 1.778 121.539 119.914 -0.255 0.000 2.287 135 V HA -0.126 3.994 4.120 -0.001 0.000 0.248 135 V C 2.480 178.433 176.094 -0.235 0.000 1.053 135 V CA 1.517 63.696 62.300 -0.203 0.000 1.027 135 V CB -0.784 30.944 31.823 -0.158 0.000 0.646 135 V HN 0.450 nan 8.190 nan 0.000 0.447 136 L N -0.576 120.445 121.223 -0.337 0.000 2.275 136 L HA -0.100 4.240 4.340 -0.001 0.000 0.215 136 L C 2.229 178.859 176.870 -0.400 0.000 1.119 136 L CA 1.423 56.057 54.840 -0.344 0.000 0.790 136 L CB -0.577 41.234 42.059 -0.413 0.000 0.919 136 L HN 0.315 nan 8.230 nan 0.000 0.443 137 T N -1.584 112.602 114.554 -0.615 0.000 3.069 137 T HA 0.004 4.353 4.350 -0.001 0.000 0.252 137 T C 1.855 176.298 174.700 -0.429 0.000 1.053 137 T CA 0.714 62.312 62.100 -0.836 0.000 0.964 137 T CB 0.170 68.406 68.868 -1.053 0.000 1.005 137 T HN 0.441 nan 8.240 nan 0.000 0.532 138 S N 1.383 116.942 115.700 -0.236 0.000 2.442 138 S HA 0.001 4.471 4.470 -0.001 0.000 0.236 138 S C 1.500 176.090 174.600 -0.017 0.000 1.007 138 S CA 0.770 58.897 58.200 -0.121 0.000 0.965 138 S CB -0.250 62.889 63.200 -0.100 0.000 0.773 138 S HN 0.404 nan 8.310 nan 0.000 0.504 139 K N -0.536 119.898 120.400 0.056 0.000 2.399 139 K HA 0.262 4.581 4.320 -0.001 0.000 0.204 139 K C 0.355 177.053 176.600 0.163 0.000 1.023 139 K CA -0.259 56.081 56.287 0.089 0.000 1.127 139 K CB 0.032 32.557 32.500 0.041 0.000 0.856 139 K HN 0.239 nan 8.250 nan 0.000 0.514 140 Y N 1.977 122.241 120.300 -0.060 0.000 2.274 140 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 140 Y C 1.094 177.005 175.900 0.019 0.000 1.145 140 Y CA 0.981 59.062 58.100 -0.032 0.000 1.203 140 Y CB 0.056 38.493 38.460 -0.038 0.000 0.984 140 Y HN 0.144 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.601 120.500 0.169 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535