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 1hco_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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 3.575 124.810 121.223 0.020 0.000 2.536 2 L HA 0.441 4.767 4.340 -0.025 0.000 0.242 2 L C 0.843 177.726 176.870 0.022 0.000 1.280 2 L CA 0.606 55.465 54.840 0.031 0.000 1.221 2 L CB 0.418 42.509 42.059 0.053 0.000 1.449 2 L HN 0.904 nan 8.230 nan 0.000 0.405 3 S N 2.084 117.792 115.700 0.014 0.000 2.559 3 S HA 0.052 4.507 4.470 -0.025 0.000 0.282 3 S C -0.770 173.832 174.600 0.003 0.000 1.336 3 S CA -0.825 57.379 58.200 0.007 0.000 1.037 3 S CB 0.585 63.787 63.200 0.004 0.000 0.853 3 S HN 0.480 nan 8.310 nan 0.000 0.523 4 P HA -0.297 nan 4.420 nan 0.000 0.228 4 P C 0.869 178.166 177.300 -0.006 0.000 1.153 4 P CA 2.723 65.821 63.100 -0.003 0.000 0.897 4 P CB -0.338 31.361 31.700 -0.002 0.000 0.782 5 A N -2.398 120.419 122.820 -0.005 0.000 2.390 5 A HA 0.094 4.399 4.320 -0.025 0.000 0.232 5 A C 1.779 179.358 177.584 -0.007 0.000 1.233 5 A CA 0.294 52.328 52.037 -0.006 0.000 0.907 5 A CB -0.142 18.855 19.000 -0.005 0.000 0.967 5 A HN -0.004 nan 8.150 nan 0.000 0.512 6 D N 0.198 120.595 120.400 -0.005 0.000 2.323 6 D HA -0.044 4.581 4.640 -0.025 0.000 0.218 6 D C 1.802 178.089 176.300 -0.022 0.000 0.973 6 D CA 0.878 54.877 54.000 -0.001 0.000 0.890 6 D CB 0.027 40.837 40.800 0.016 0.000 1.011 6 D HN 0.595 nan 8.370 nan 0.000 0.499 7 K N 0.521 120.908 120.400 -0.023 0.000 2.574 7 K HA -0.008 4.297 4.320 -0.025 0.000 0.193 7 K C 0.648 177.214 176.600 -0.057 0.000 1.035 7 K CA 0.881 57.139 56.287 -0.048 0.000 0.982 7 K CB 0.185 32.669 32.500 -0.027 0.000 0.795 7 K HN -0.123 nan 8.250 nan 0.000 0.491 8 T N -0.100 114.431 114.554 -0.039 0.000 2.969 8 T HA 0.107 4.442 4.350 -0.025 0.000 0.250 8 T C 1.033 175.719 174.700 -0.023 0.000 1.021 8 T CA 0.086 62.169 62.100 -0.029 0.000 1.003 8 T CB 0.059 68.917 68.868 -0.016 0.000 1.040 8 T HN 0.405 nan 8.240 nan 0.000 0.492 9 N N 0.677 119.364 118.700 -0.023 0.000 2.376 9 N HA 0.011 4.736 4.740 -0.025 0.000 0.177 9 N C 1.503 177.008 175.510 -0.009 0.000 1.024 9 N CA 0.463 53.510 53.050 -0.005 0.000 0.893 9 N CB 0.282 38.769 38.487 0.000 0.000 0.980 9 N HN 0.094 nan 8.380 nan 0.000 0.439 10 V N 1.209 121.078 119.914 -0.074 0.000 2.725 10 V HA -0.036 4.070 4.120 -0.025 0.000 0.247 10 V C 1.933 177.951 176.094 -0.126 0.000 1.058 10 V CA 1.063 63.264 62.300 -0.165 0.000 1.080 10 V CB -0.163 31.388 31.823 -0.454 0.000 0.713 10 V HN 0.181 nan 8.190 nan 0.000 0.465 11 K N 0.845 121.182 120.400 -0.104 0.000 2.148 11 K HA -0.043 4.262 4.320 -0.025 0.000 0.204 11 K C 2.088 178.703 176.600 0.025 0.000 1.050 11 K CA 1.501 57.757 56.287 -0.051 0.000 0.942 11 K CB -0.182 32.288 32.500 -0.050 0.000 0.724 11 K HN 0.477 nan 8.250 nan 0.000 0.446 12 A N 0.749 123.584 122.820 0.025 0.000 2.044 12 A HA 0.195 4.500 4.320 -0.025 0.000 0.213 12 A C 2.149 179.784 177.584 0.086 0.000 1.169 12 A CA 0.913 52.981 52.037 0.050 0.000 0.724 12 A CB -0.023 18.996 19.000 0.032 0.000 0.840 12 A HN 0.240 nan 8.150 nan 0.000 0.463 13 A N -1.763 121.128 122.820 0.119 0.000 2.021 13 A HA -0.008 4.298 4.320 -0.025 0.000 0.216 13 A C 1.961 179.683 177.584 0.229 0.000 1.163 13 A CA 0.782 52.920 52.037 0.169 0.000 0.676 13 A CB -0.582 18.542 19.000 0.207 0.000 0.818 13 A HN 0.789 nan 8.150 nan 0.000 0.453 14 W N 0.759 122.060 121.300 0.002 0.000 2.523 14 W HA -0.014 4.632 4.660 -0.023 0.000 0.278 14 W C 1.940 178.460 176.519 0.002 0.000 1.236 14 W CA 0.914 58.262 57.345 0.006 0.000 1.306 14 W CB -0.157 29.278 29.460 -0.042 0.000 1.101 14 W HN 0.408 nan 8.180 nan 0.000 0.577 15 G N 1.509 110.390 108.800 0.135 0.000 2.628 15 G HA2 -0.353 3.592 3.960 -0.025 0.000 0.217 15 G HA3 -0.353 3.592 3.960 -0.025 0.000 0.217 15 G C 1.415 176.307 174.900 -0.013 0.000 1.240 15 G CA 1.287 46.415 45.100 0.047 0.000 0.792 15 G HN 0.199 nan 8.290 nan 0.000 0.593 16 K N -0.297 120.108 120.400 0.008 0.000 2.515 16 K HA 0.135 4.441 4.320 -0.025 0.000 0.196 16 K C 2.099 178.682 176.600 -0.029 0.000 1.038 16 K CA 0.100 56.385 56.287 -0.003 0.000 0.967 16 K CB 0.131 32.654 32.500 0.039 0.000 0.780 16 K HN 0.221 nan 8.250 nan 0.000 0.483 17 V N 0.456 120.303 119.914 -0.112 0.000 3.406 17 V HA -0.013 4.093 4.120 -0.025 0.000 0.263 17 V C 1.756 177.619 176.094 -0.385 0.000 1.172 17 V CA 0.853 63.029 62.300 -0.206 0.000 1.140 17 V CB -0.340 31.301 31.823 -0.302 0.000 0.784 17 V HN 0.484 nan 8.190 nan 0.000 0.467 18 G N 0.992 109.585 108.800 -0.345 0.000 3.944 18 G HA2 -0.333 3.612 3.960 -0.025 0.000 0.639 18 G HA3 -0.333 3.612 3.960 -0.025 0.000 0.639 18 G C 1.586 176.246 174.900 -0.399 0.000 0.858 18 G CA 1.232 46.126 45.100 -0.343 0.000 0.744 18 G HN 0.775 nan 8.290 nan 0.000 1.428 19 A N -1.756 120.841 122.820 -0.371 0.000 2.302 19 A HA -0.275 4.030 4.320 -0.025 0.000 0.222 19 A C 1.901 179.137 177.584 -0.579 0.000 1.191 19 A CA 2.691 54.462 52.037 -0.442 0.000 0.688 19 A CB -0.713 17.923 19.000 -0.605 0.000 0.819 19 A HN 0.719 nan 8.150 nan 0.000 0.502 20 H N -2.294 116.493 119.070 -0.473 0.000 2.750 20 H HA 0.344 4.885 4.556 -0.025 0.000 0.263 20 H C 2.376 177.180 175.328 -0.873 0.000 0.964 20 H CA 0.609 56.217 56.048 -0.733 0.000 1.205 20 H CB -0.439 28.601 29.762 -1.203 0.000 1.454 20 H HN 0.540 nan 8.280 nan 0.000 0.503 21 A N 1.070 123.521 122.820 -0.616 0.000 2.038 21 A HA -0.238 4.067 4.320 -0.025 0.000 0.224 21 A C 2.627 180.099 177.584 -0.187 0.000 1.190 21 A CA 2.008 53.760 52.037 -0.476 0.000 0.668 21 A CB -1.110 17.675 19.000 -0.358 0.000 0.820 21 A HN 0.475 nan 8.150 nan 0.000 0.474 22 G N -1.568 107.137 108.800 -0.159 0.000 2.551 22 G HA2 0.043 3.988 3.960 -0.025 0.000 0.216 22 G HA3 0.043 3.988 3.960 -0.025 0.000 0.216 22 G C 1.351 176.250 174.900 -0.003 0.000 1.137 22 G CA 0.734 45.807 45.100 -0.045 0.000 0.798 22 G HN 0.675 nan 8.290 nan 0.000 0.536 23 E N -0.512 119.675 120.200 -0.023 0.000 2.190 23 E HA 0.040 4.375 4.350 -0.025 0.000 0.191 23 E C 1.812 178.514 176.600 0.170 0.000 0.978 23 E CA 0.195 56.635 56.400 0.067 0.000 0.839 23 E CB -0.106 29.641 29.700 0.079 0.000 0.787 23 E HN 0.640 nan 8.360 nan 0.000 0.473 24 Y N 0.331 120.541 120.300 -0.149 0.000 2.220 24 Y HA -0.067 4.468 4.550 -0.025 0.000 0.291 24 Y C 2.589 178.453 175.900 -0.060 0.000 1.129 24 Y CA 0.305 58.301 58.100 -0.173 0.000 1.161 24 Y CB -0.044 38.287 38.460 -0.216 0.000 0.997 24 Y HN 0.137 nan 8.280 nan 0.000 0.522 25 G N -0.582 108.319 108.800 0.167 0.000 2.598 25 G HA2 -0.024 3.921 3.960 -0.025 0.000 0.215 25 G HA3 -0.024 3.921 3.960 -0.025 0.000 0.215 25 G C 1.424 176.372 174.900 0.081 0.000 1.131 25 G CA 0.740 45.922 45.100 0.138 0.000 0.785 25 G HN 0.409 nan 8.290 nan 0.000 0.539 26 A N -0.022 122.841 122.820 0.072 0.000 2.288 26 A HA 0.363 4.668 4.320 -0.025 0.000 0.216 26 A C 1.792 179.392 177.584 0.025 0.000 1.199 26 A CA 1.005 53.074 52.037 0.053 0.000 0.891 26 A CB 0.094 19.134 19.000 0.068 0.000 0.923 26 A HN 0.391 nan 8.150 nan 0.000 0.500 27 E N 0.121 120.332 120.200 0.018 0.000 2.230 27 E HA 0.116 4.451 4.350 -0.025 0.000 0.192 27 E C 1.641 178.209 176.600 -0.053 0.000 0.987 27 E CA 0.793 57.186 56.400 -0.013 0.000 0.841 27 E CB -0.075 29.612 29.700 -0.021 0.000 0.783 27 E HN 0.444 nan 8.360 nan 0.000 0.481 28 A N 0.442 123.232 122.820 -0.050 0.000 2.218 28 A HA 0.140 4.446 4.320 -0.025 0.000 0.209 28 A C 1.809 179.293 177.584 -0.167 0.000 1.168 28 A CA 0.087 52.077 52.037 -0.079 0.000 0.804 28 A CB -0.087 18.896 19.000 -0.027 0.000 0.834 28 A HN 0.293 nan 8.150 nan 0.000 0.482 29 L N -1.663 119.425 121.223 -0.226 0.000 2.185 29 L HA -0.007 4.318 4.340 -0.025 0.000 0.198 29 L C 2.452 178.999 176.870 -0.538 0.000 1.079 29 L CA 0.953 55.453 54.840 -0.566 0.000 0.780 29 L CB -0.454 41.363 42.059 -0.403 0.000 0.955 29 L HN 0.455 nan 8.230 nan 0.000 0.462 30 E N 0.492 120.588 120.200 -0.173 0.000 2.108 30 E HA -0.322 4.013 4.350 -0.025 0.000 0.203 30 E C 2.231 178.801 176.600 -0.050 0.000 1.022 30 E CA 1.811 58.203 56.400 -0.014 0.000 0.823 30 E CB 0.067 29.756 29.700 -0.018 0.000 0.744 30 E HN 0.320 nan 8.360 nan 0.000 0.456 31 R N -0.387 120.051 120.500 -0.104 0.000 2.148 31 R HA -0.050 4.275 4.340 -0.025 0.000 0.223 31 R C 2.406 178.664 176.300 -0.069 0.000 1.088 31 R CA 1.306 57.352 56.100 -0.089 0.000 0.985 31 R CB -0.185 30.061 30.300 -0.091 0.000 0.880 31 R HN 0.335 nan 8.270 nan 0.000 0.451 32 M N -0.346 119.191 119.600 -0.106 0.000 2.287 32 M HA -0.026 4.439 4.480 -0.025 0.000 0.266 32 M C 0.939 177.300 176.300 0.102 0.000 1.079 32 M CA 1.464 56.771 55.300 0.010 0.000 1.146 32 M CB 0.179 32.713 32.600 -0.111 0.000 1.374 32 M HN 0.004 nan 8.290 nan 0.000 0.435 33 F N 0.717 120.687 119.950 0.033 0.000 2.186 33 F HA -0.129 4.383 4.527 -0.026 0.000 0.299 33 F C 2.061 177.871 175.800 0.016 0.000 1.090 33 F CA 0.922 58.939 58.000 0.029 0.000 1.307 33 F CB -1.107 37.885 39.000 -0.012 0.000 1.019 33 F HN 0.165 nan 8.300 nan 0.000 0.489 34 L N -0.527 120.789 121.223 0.154 0.000 2.049 34 L HA -0.103 4.223 4.340 -0.025 0.000 0.203 34 L C 2.452 179.302 176.870 -0.034 0.000 1.074 34 L CA 1.680 56.548 54.840 0.045 0.000 0.749 34 L CB -1.248 40.805 42.059 -0.010 0.000 0.907 34 L HN -0.022 nan 8.230 nan 0.000 0.439 35 S N -1.455 114.162 115.700 -0.139 0.000 2.414 35 S HA 0.023 4.478 4.470 -0.025 0.000 0.227 35 S C 0.522 174.838 174.600 -0.473 0.000 1.022 35 S CA 0.518 58.484 58.200 -0.389 0.000 0.958 35 S CB -0.247 62.515 63.200 -0.729 0.000 0.797 35 S HN 0.225 nan 8.310 nan 0.000 0.493 36 F N 1.964 121.962 119.950 0.081 0.000 2.451 36 F HA 0.366 4.896 4.527 0.005 0.000 0.367 36 F C -2.052 173.821 175.800 0.122 0.000 1.100 36 F CA -2.384 55.668 58.000 0.086 0.000 1.171 36 F CB 1.499 40.546 39.000 0.078 0.000 1.405 36 F HN -0.025 nan 8.300 nan 0.000 0.482 37 P HA -0.172 nan 4.420 nan 0.000 0.221 37 P C 1.702 179.118 177.300 0.193 0.000 1.145 37 P CA 1.278 64.484 63.100 0.176 0.000 0.795 37 P CB 0.093 31.857 31.700 0.106 0.000 0.775 38 T N -0.788 113.890 114.554 0.206 0.000 3.139 38 T HA -0.053 4.282 4.350 -0.025 0.000 0.267 38 T C 1.284 176.136 174.700 0.253 0.000 1.164 38 T CA 1.758 63.969 62.100 0.185 0.000 1.075 38 T CB -0.849 68.114 68.868 0.158 0.000 0.904 38 T HN 0.317 nan 8.240 nan 0.000 0.540 39 T N -2.080 112.676 114.554 0.336 0.000 3.022 39 T HA 0.227 4.562 4.350 -0.025 0.000 0.250 39 T C 1.738 176.778 174.700 0.567 0.000 1.060 39 T CA -0.251 62.139 62.100 0.484 0.000 1.013 39 T CB 0.027 69.144 68.868 0.415 0.000 0.982 39 T HN 0.306 nan 8.240 nan 0.000 0.508 40 K N 1.314 121.914 120.400 0.335 0.000 2.103 40 K HA -0.089 4.217 4.320 -0.025 0.000 0.207 40 K C 2.261 178.949 176.600 0.146 0.000 1.048 40 K CA 1.421 57.788 56.287 0.134 0.000 0.930 40 K CB -0.931 31.580 32.500 0.018 0.000 0.716 40 K HN 0.290 nan 8.250 nan 0.000 0.444 41 T N 0.980 115.588 114.554 0.091 0.000 2.755 41 T HA -0.204 4.131 4.350 -0.025 0.000 0.266 41 T C 1.424 175.990 174.700 -0.223 0.000 1.041 41 T CA 1.694 63.719 62.100 -0.124 0.000 1.147 41 T CB -0.302 68.385 68.868 -0.302 0.000 0.847 41 T HN 0.323 nan 8.240 nan 0.000 0.478 42 Y N -1.543 118.742 120.300 -0.024 0.000 2.517 42 Y HA 0.290 4.824 4.550 -0.028 0.000 0.281 42 Y C 0.620 176.217 175.900 -0.505 0.000 1.125 42 Y CA -0.163 57.779 58.100 -0.265 0.000 1.283 42 Y CB 0.255 38.469 38.460 -0.409 0.000 1.042 42 Y HN 0.146 nan 8.280 nan 0.000 0.547 43 F N 0.501 120.389 119.950 -0.103 0.000 2.532 43 F HA 0.365 4.875 4.527 -0.029 0.000 0.313 43 F C -2.108 173.541 175.800 -0.252 0.000 1.301 43 F CA -2.558 55.134 58.000 -0.513 0.000 1.154 43 F CB 0.551 39.098 39.000 -0.755 0.000 1.335 43 F HN -0.082 nan 8.300 nan 0.000 0.542 44 P HA -0.114 nan 4.420 nan 0.000 0.229 44 P C 0.943 178.358 177.300 0.192 0.000 1.160 44 P CA 1.195 64.359 63.100 0.107 0.000 0.777 44 P CB -0.086 31.653 31.700 0.065 0.000 0.814 45 H N -2.869 116.227 119.070 0.043 0.000 2.505 45 H HA 0.304 4.845 4.556 -0.026 0.000 0.289 45 H C -0.021 175.565 175.328 0.430 0.000 1.052 45 H CA -0.845 55.296 56.048 0.155 0.000 1.156 45 H CB -1.011 28.823 29.762 0.121 0.000 1.507 45 H HN 0.124 nan 8.280 nan 0.000 0.548 46 F N 0.790 120.645 119.950 -0.158 0.000 2.541 46 F HA 0.284 4.797 4.527 -0.023 0.000 0.331 46 F C -0.063 175.678 175.800 -0.098 0.000 1.057 46 F CA -1.427 56.481 58.000 -0.152 0.000 0.975 46 F CB 1.955 40.828 39.000 -0.212 0.000 1.246 46 F HN 0.015 nan 8.300 nan 0.000 0.484 47 D N 1.628 122.043 120.400 0.026 0.000 2.303 47 D HA 0.269 4.894 4.640 -0.025 0.000 0.236 47 D C -0.526 175.768 176.300 -0.010 0.000 1.068 47 D CA -0.304 53.696 54.000 0.001 0.000 0.830 47 D CB 1.257 42.047 40.800 -0.017 0.000 1.109 47 D HN 0.171 nan 8.370 nan 0.000 0.496 48 L N 3.195 124.400 121.223 -0.030 0.000 2.912 48 L HA 0.257 4.582 4.340 -0.025 0.000 0.240 48 L C 0.322 177.204 176.870 0.019 0.000 1.262 48 L CA -0.004 54.782 54.840 -0.090 0.000 1.058 48 L CB -1.116 40.754 42.059 -0.315 0.000 1.383 48 L HN 0.423 nan 8.230 nan 0.000 0.512 49 S N -1.990 113.731 115.700 0.034 0.000 2.616 49 S HA 0.109 4.564 4.470 -0.025 0.000 0.277 49 S C 1.474 176.146 174.600 0.120 0.000 1.234 49 S CA -0.221 58.016 58.200 0.061 0.000 1.028 49 S CB 0.833 64.055 63.200 0.037 0.000 0.988 49 S HN 0.468 nan 8.310 nan 0.000 0.522 50 H N 2.863 121.943 119.070 0.017 0.000 2.518 50 H HA -0.014 4.528 4.556 -0.024 0.000 0.294 50 H C 1.479 176.813 175.328 0.010 0.000 1.083 50 H CA 2.024 58.082 56.048 0.018 0.000 1.264 50 H CB -0.456 29.314 29.762 0.013 0.000 1.370 50 H HN 0.696 nan 8.280 nan 0.000 0.560 51 G N -1.519 107.228 108.800 -0.090 0.000 2.728 51 G HA2 -0.033 3.912 3.960 -0.025 0.000 0.203 51 G HA3 -0.033 3.912 3.960 -0.025 0.000 0.203 51 G C 0.221 175.090 174.900 -0.051 0.000 1.073 51 G CA 0.313 45.296 45.100 -0.195 0.000 0.778 51 G HN 0.414 nan 8.290 nan 0.000 0.553 52 S N 0.539 116.224 115.700 -0.025 0.000 4.002 52 S HA -0.004 4.451 4.470 -0.025 0.000 0.478 52 S C 1.676 176.240 174.600 -0.059 0.000 1.092 52 S CA 0.597 58.773 58.200 -0.040 0.000 0.838 52 S CB 0.243 63.423 63.200 -0.034 0.000 0.749 52 S HN 0.892 nan 8.310 nan 0.000 0.453 53 A N 4.486 127.258 122.820 -0.080 0.000 2.169 53 A HA 0.050 4.355 4.320 -0.025 0.000 0.212 53 A C 1.976 179.484 177.584 -0.127 0.000 1.153 53 A CA 0.961 52.953 52.037 -0.076 0.000 0.756 53 A CB -0.158 18.806 19.000 -0.060 0.000 0.813 53 A HN 0.906 nan 8.150 nan 0.000 0.471 54 Q N -0.744 118.911 119.800 -0.242 0.000 2.137 54 Q HA -0.034 4.291 4.340 -0.025 0.000 0.198 54 Q C 1.890 177.590 176.000 -0.499 0.000 0.960 54 Q CA 1.377 56.884 55.803 -0.493 0.000 0.847 54 Q CB -0.045 28.179 28.738 -0.857 0.000 0.915 54 Q HN 0.464 nan 8.270 nan 0.000 0.448 55 V N 0.733 120.463 119.914 -0.308 0.000 2.591 55 V HA -0.187 3.919 4.120 -0.025 0.000 0.249 55 V C 2.036 178.148 176.094 0.030 0.000 1.053 55 V CA 1.477 63.743 62.300 -0.056 0.000 1.068 55 V CB -0.225 31.640 31.823 0.070 0.000 0.689 55 V HN 0.214 nan 8.190 nan 0.000 0.462 56 K N 0.505 120.903 120.400 -0.004 0.000 2.103 56 K HA -0.048 4.257 4.320 -0.025 0.000 0.204 56 K C 2.081 178.701 176.600 0.034 0.000 1.052 56 K CA 1.268 57.570 56.287 0.026 0.000 0.945 56 K CB -0.455 32.052 32.500 0.011 0.000 0.722 56 K HN 0.472 nan 8.250 nan 0.000 0.443 57 G N -1.378 107.430 108.800 0.013 0.000 2.484 57 G HA2 -0.212 3.733 3.960 -0.025 0.000 0.218 57 G HA3 -0.212 3.733 3.960 -0.025 0.000 0.218 57 G C 1.086 176.059 174.900 0.122 0.000 1.130 57 G CA 0.635 45.762 45.100 0.044 0.000 0.784 57 G HN 0.331 nan 8.290 nan 0.000 0.543 58 H N -0.193 118.901 119.070 0.041 0.000 2.562 58 H HA 0.200 4.740 4.556 -0.026 0.000 0.267 58 H C 2.547 177.951 175.328 0.127 0.000 0.959 58 H CA 0.756 56.890 56.048 0.142 0.000 1.204 58 H CB 0.143 30.068 29.762 0.272 0.000 1.430 58 H HN 0.226 nan 8.280 nan 0.000 0.545 59 G N 0.476 109.363 108.800 0.145 0.000 2.404 59 G HA2 -0.224 3.721 3.960 -0.025 0.000 0.215 59 G HA3 -0.224 3.721 3.960 -0.025 0.000 0.215 59 G C 1.536 176.478 174.900 0.070 0.000 1.174 59 G CA 0.408 45.568 45.100 0.100 0.000 0.780 59 G HN 0.308 nan 8.290 nan 0.000 0.537 60 K N 0.459 120.891 120.400 0.052 0.000 2.113 60 K HA -0.121 4.184 4.320 -0.025 0.000 0.208 60 K C 2.478 179.096 176.600 0.030 0.000 1.047 60 K CA 1.296 57.605 56.287 0.036 0.000 0.928 60 K CB -0.128 32.389 32.500 0.028 0.000 0.716 60 K HN 0.266 nan 8.250 nan 0.000 0.446 61 K N 0.300 120.689 120.400 -0.018 0.000 2.167 61 K HA -0.023 4.282 4.320 -0.025 0.000 0.203 61 K C 2.064 178.651 176.600 -0.022 0.000 1.052 61 K CA 0.669 56.918 56.287 -0.064 0.000 0.956 61 K CB 0.163 32.524 32.500 -0.232 0.000 0.735 61 K HN -0.060 nan 8.250 nan 0.000 0.451 62 V N 1.208 121.123 119.914 0.002 0.000 2.488 62 V HA -0.110 3.995 4.120 -0.025 0.000 0.246 62 V C 2.134 178.310 176.094 0.137 0.000 1.046 62 V CA 1.758 64.105 62.300 0.078 0.000 1.053 62 V CB -0.194 31.695 31.823 0.109 0.000 0.679 62 V HN 0.274 nan 8.190 nan 0.000 0.458 63 A N -0.800 122.118 122.820 0.163 0.000 2.168 63 A HA -0.143 4.162 4.320 -0.025 0.000 0.215 63 A C 1.794 179.540 177.584 0.270 0.000 1.152 63 A CA 1.499 53.699 52.037 0.273 0.000 0.716 63 A CB -0.337 18.779 19.000 0.194 0.000 0.794 63 A HN 0.508 nan 8.150 nan 0.000 0.465 64 D N -0.735 119.762 120.400 0.161 0.000 2.301 64 D HA 0.205 4.830 4.640 -0.025 0.000 0.206 64 D C 1.984 178.364 176.300 0.133 0.000 0.979 64 D CA 1.083 55.167 54.000 0.140 0.000 0.874 64 D CB 0.067 40.918 40.800 0.085 0.000 0.968 64 D HN 0.346 nan 8.370 nan 0.000 0.510 65 A N -0.095 122.791 122.820 0.110 0.000 2.132 65 A HA 0.114 4.420 4.320 -0.025 0.000 0.213 65 A C 2.065 179.683 177.584 0.057 0.000 1.154 65 A CA 0.239 52.323 52.037 0.079 0.000 0.753 65 A CB -0.254 18.782 19.000 0.060 0.000 0.826 65 A HN 0.168 nan 8.150 nan 0.000 0.469 66 L N -1.104 120.165 121.223 0.077 0.000 2.068 66 L HA -0.090 4.236 4.340 -0.025 0.000 0.204 66 L C 2.621 179.440 176.870 -0.085 0.000 1.076 66 L CA 1.637 56.455 54.840 -0.038 0.000 0.753 66 L CB -0.653 41.367 42.059 -0.065 0.000 0.910 66 L HN 0.278 nan 8.230 nan 0.000 0.439 67 T N -0.738 113.866 114.554 0.084 0.000 2.881 67 T HA -0.178 4.157 4.350 -0.025 0.000 0.270 67 T C 1.671 176.427 174.700 0.093 0.000 1.068 67 T CA 1.144 63.321 62.100 0.129 0.000 1.131 67 T CB -0.271 68.841 68.868 0.406 0.000 0.871 67 T HN 0.330 nan 8.240 nan 0.000 0.479 68 N N 0.267 119.037 118.700 0.117 0.000 2.354 68 N HA 0.007 4.733 4.740 -0.025 0.000 0.179 68 N C 2.003 177.614 175.510 0.167 0.000 1.021 68 N CA 0.741 53.892 53.050 0.167 0.000 0.887 68 N CB 0.007 38.585 38.487 0.152 0.000 0.974 68 N HN 0.370 nan 8.380 nan 0.000 0.437 69 A N 0.421 123.309 122.820 0.113 0.000 1.930 69 A HA 0.002 4.307 4.320 -0.025 0.000 0.215 69 A C 2.247 179.946 177.584 0.190 0.000 1.176 69 A CA 0.664 52.790 52.037 0.148 0.000 0.632 69 A CB -0.464 18.600 19.000 0.106 0.000 0.819 69 A HN 0.138 nan 8.150 nan 0.000 0.445 70 V N -0.373 119.571 119.914 0.049 0.000 2.626 70 V HA 0.034 4.139 4.120 -0.025 0.000 0.252 70 V C 1.368 177.400 176.094 -0.103 0.000 1.067 70 V CA 1.277 63.443 62.300 -0.223 0.000 1.081 70 V CB -0.824 30.702 31.823 -0.494 0.000 0.686 70 V HN 0.579 nan 8.190 nan 0.000 0.468 71 A N -1.631 121.167 122.820 -0.037 0.000 2.287 71 A HA 0.648 4.953 4.320 -0.025 0.000 0.317 71 A C 0.285 177.844 177.584 -0.041 0.000 1.220 71 A CA -0.103 51.867 52.037 -0.112 0.000 0.835 71 A CB 0.104 19.006 19.000 -0.164 0.000 1.180 71 A HN 0.685 nan 8.150 nan 0.000 0.500 72 H N 0.275 119.350 119.070 0.010 0.000 3.431 72 H HA -0.171 4.370 4.556 -0.025 0.000 0.182 72 H C 0.884 176.225 175.328 0.022 0.000 0.982 72 H CA 0.561 56.618 56.048 0.014 0.000 1.193 72 H CB -1.388 28.383 29.762 0.015 0.000 1.035 72 H HN 0.524 nan 8.280 nan 0.000 0.363 73 V N 0.739 120.715 119.914 0.103 0.000 3.026 73 V HA -0.163 3.942 4.120 -0.025 0.000 0.265 73 V C 1.384 177.522 176.094 0.074 0.000 1.121 73 V CA 2.445 64.806 62.300 0.102 0.000 1.142 73 V CB -0.073 31.790 31.823 0.067 0.000 0.730 73 V HN 0.385 nan 8.190 nan 0.000 0.503 74 D N 0.438 120.873 120.400 0.059 0.000 2.325 74 D HA 0.104 4.729 4.640 -0.025 0.000 0.225 74 D C 0.490 176.815 176.300 0.042 0.000 1.096 74 D CA 0.558 54.582 54.000 0.041 0.000 0.844 74 D CB 0.148 40.966 40.800 0.030 0.000 0.925 74 D HN 0.689 nan 8.370 nan 0.000 0.513 75 D N 0.226 120.658 120.400 0.054 0.000 2.926 75 D HA -0.037 4.588 4.640 -0.025 0.000 0.234 75 D C 0.618 176.936 176.300 0.029 0.000 1.434 75 D CA -0.145 53.875 54.000 0.034 0.000 0.951 75 D CB -0.239 40.582 40.800 0.035 0.000 1.500 75 D HN -0.132 nan 8.370 nan 0.000 0.558 76 M N 0.812 120.422 119.600 0.017 0.000 2.156 76 M HA 0.071 4.536 4.480 -0.025 0.000 0.264 76 M C -1.185 175.096 176.300 -0.033 0.000 1.067 76 M CA 1.345 56.643 55.300 -0.003 0.000 1.131 76 M CB -0.865 31.720 32.600 -0.025 0.000 1.368 76 M HN 0.235 nan 8.290 nan 0.000 0.416 77 P HA -0.285 nan 4.420 nan 0.000 0.216 77 P C 0.833 178.106 177.300 -0.047 0.000 0.860 77 P CA 1.633 64.706 63.100 -0.044 0.000 1.042 77 P CB -0.259 31.420 31.700 -0.034 0.000 0.716 78 N N -1.062 117.612 118.700 -0.043 0.000 2.111 78 N HA -0.241 4.484 4.740 -0.025 0.000 0.197 78 N C 1.558 177.019 175.510 -0.082 0.000 1.011 78 N CA 2.263 55.278 53.050 -0.057 0.000 0.880 78 N CB -1.025 37.425 38.487 -0.063 0.000 1.031 78 N HN 0.171 nan 8.380 nan 0.000 0.444 79 A N -0.090 122.670 122.820 -0.101 0.000 1.898 79 A HA 0.088 4.393 4.320 -0.025 0.000 0.214 79 A C 1.998 179.542 177.584 -0.068 0.000 1.183 79 A CA 0.630 52.589 52.037 -0.130 0.000 0.622 79 A CB -0.294 18.624 19.000 -0.137 0.000 0.824 79 A HN 0.314 nan 8.150 nan 0.000 0.444 80 L N -0.128 121.064 121.223 -0.052 0.000 2.612 80 L HA 0.052 4.378 4.340 -0.025 0.000 0.230 80 L C 2.154 179.000 176.870 -0.039 0.000 1.140 80 L CA 0.188 55.002 54.840 -0.043 0.000 0.896 80 L CB -0.493 41.526 42.059 -0.067 0.000 1.065 80 L HN 0.308 nan 8.230 nan 0.000 0.447 81 S N 1.464 117.142 115.700 -0.037 0.000 2.380 81 S HA -0.296 4.160 4.470 -0.025 0.000 0.229 81 S C 2.044 176.642 174.600 -0.002 0.000 1.050 81 S CA 2.061 60.245 58.200 -0.026 0.000 1.100 81 S CB -0.042 63.144 63.200 -0.023 0.000 0.984 81 S HN 0.603 nan 8.310 nan 0.000 0.434 82 A N -0.124 122.704 122.820 0.012 0.000 2.239 82 A HA 0.162 4.467 4.320 -0.025 0.000 0.209 82 A C 1.534 179.164 177.584 0.075 0.000 1.171 82 A CA 0.640 52.699 52.037 0.037 0.000 0.768 82 A CB -0.132 18.887 19.000 0.032 0.000 0.790 82 A HN 0.427 nan 8.150 nan 0.000 0.478 83 L N -1.587 119.685 121.223 0.083 0.000 2.638 83 L HA 0.245 4.570 4.340 -0.025 0.000 0.232 83 L C 1.548 178.515 176.870 0.162 0.000 1.099 83 L CA 1.107 56.059 54.840 0.188 0.000 0.883 83 L CB -0.219 41.916 42.059 0.127 0.000 1.136 83 L HN 0.313 nan 8.230 nan 0.000 0.492 84 S N -0.801 114.920 115.700 0.035 0.000 2.537 84 S HA 0.115 4.570 4.470 -0.025 0.000 0.246 84 S C 0.925 175.495 174.600 -0.049 0.000 1.036 84 S CA -0.150 58.020 58.200 -0.049 0.000 1.041 84 S CB 0.020 63.157 63.200 -0.106 0.000 0.799 84 S HN 0.471 nan 8.310 nan 0.000 0.456 85 D N -0.369 120.049 120.400 0.031 0.000 2.017 85 D HA -0.031 4.594 4.640 -0.025 0.000 0.336 85 D C 1.536 177.901 176.300 0.108 0.000 1.104 85 D CA 0.103 54.157 54.000 0.091 0.000 0.965 85 D CB -0.401 40.475 40.800 0.126 0.000 1.864 85 D HN 0.413 nan 8.370 nan 0.000 0.538 86 L N 1.915 123.197 121.223 0.099 0.000 2.005 86 L HA -0.013 4.312 4.340 -0.025 0.000 0.207 86 L C 2.086 178.984 176.870 0.047 0.000 1.072 86 L CA 2.265 57.146 54.840 0.069 0.000 0.744 86 L CB -1.236 40.861 42.059 0.063 0.000 0.895 86 L HN 0.030 nan 8.230 nan 0.000 0.433 87 H N -0.470 118.629 119.070 0.047 0.000 2.353 87 H HA 0.037 4.578 4.556 -0.025 0.000 0.300 87 H C 1.999 177.346 175.328 0.031 0.000 1.090 87 H CA 1.880 57.983 56.048 0.092 0.000 1.327 87 H CB -0.123 29.757 29.762 0.198 0.000 1.383 87 H HN 0.544 nan 8.280 nan 0.000 0.508 88 A N -1.203 121.579 122.820 -0.063 0.000 2.169 88 A HA 0.035 4.340 4.320 -0.025 0.000 0.210 88 A C 1.478 178.867 177.584 -0.325 0.000 1.168 88 A CA 0.381 52.118 52.037 -0.500 0.000 0.813 88 A CB 0.179 18.586 19.000 -0.988 0.000 0.861 88 A HN 0.339 nan 8.150 nan 0.000 0.481 89 H N -0.209 118.801 119.070 -0.101 0.000 2.336 89 H HA 0.096 4.640 4.556 -0.021 0.000 0.307 89 H C 1.957 177.287 175.328 0.003 0.000 1.056 89 H CA 1.616 57.640 56.048 -0.039 0.000 1.471 89 H CB -0.157 29.579 29.762 -0.044 0.000 1.502 89 H HN 0.504 nan 8.280 nan 0.000 0.630 90 K N 0.897 121.383 120.400 0.143 0.000 2.097 90 K HA -0.035 4.270 4.320 -0.025 0.000 0.206 90 K C 1.517 178.147 176.600 0.049 0.000 1.049 90 K CA 1.470 57.798 56.287 0.068 0.000 0.933 90 K CB -0.060 32.458 32.500 0.030 0.000 0.717 90 K HN 0.164 nan 8.250 nan 0.000 0.442 91 L N -0.091 121.165 121.223 0.055 0.000 2.575 91 L HA 0.254 4.579 4.340 -0.025 0.000 0.228 91 L C -0.147 176.821 176.870 0.164 0.000 1.075 91 L CA -0.553 54.327 54.840 0.066 0.000 0.867 91 L CB 0.198 42.251 42.059 -0.009 0.000 1.097 91 L HN 0.032 nan 8.230 nan 0.000 0.485 92 R N 0.987 121.615 120.500 0.213 0.000 2.992 92 R HA -0.117 4.208 4.340 -0.025 0.000 0.263 92 R C -0.801 175.729 176.300 0.383 0.000 0.902 92 R CA 0.102 56.400 56.100 0.330 0.000 0.667 92 R CB -2.346 28.096 30.300 0.237 0.000 1.504 92 R HN 0.082 nan 8.270 nan 0.000 0.489 93 V N 1.860 122.011 119.914 0.395 0.000 2.498 93 V HA 0.069 4.174 4.120 -0.025 0.000 0.279 93 V C 1.019 177.289 176.094 0.294 0.000 1.048 93 V CA -0.537 61.897 62.300 0.223 0.000 0.967 93 V CB 1.679 33.488 31.823 -0.024 0.000 0.988 93 V HN 0.293 nan 8.190 nan 0.000 0.473 94 D N 7.517 128.042 120.400 0.209 0.000 2.417 94 D HA 0.098 4.724 4.640 -0.025 0.000 0.250 94 D C -1.440 174.948 176.300 0.147 0.000 1.166 94 D CA -1.803 52.263 54.000 0.110 0.000 0.881 94 D CB 1.785 42.652 40.800 0.112 0.000 1.164 94 D HN 0.249 nan 8.370 nan 0.000 0.467 95 P HA -0.100 nan 4.420 nan 0.000 0.236 95 P C 1.330 178.777 177.300 0.245 0.000 1.172 95 P CA 0.178 63.472 63.100 0.324 0.000 0.759 95 P CB 0.410 32.166 31.700 0.094 0.000 0.843 96 V N -0.057 119.915 119.914 0.097 0.000 3.306 96 V HA -0.054 4.052 4.120 -0.025 0.000 0.264 96 V C 1.840 177.929 176.094 -0.008 0.000 1.149 96 V CA 1.270 63.586 62.300 0.027 0.000 1.143 96 V CB -1.204 30.610 31.823 -0.015 0.000 0.767 96 V HN 0.184 nan 8.190 nan 0.000 0.476 97 N N -0.872 117.818 118.700 -0.017 0.000 2.494 97 N HA -0.032 4.693 4.740 -0.025 0.000 0.182 97 N C 1.310 176.673 175.510 -0.244 0.000 1.076 97 N CA 0.704 53.657 53.050 -0.161 0.000 0.908 97 N CB 0.005 38.329 38.487 -0.273 0.000 0.967 97 N HN 0.443 nan 8.380 nan 0.000 0.449 98 F N 1.172 121.103 119.950 -0.031 0.000 2.387 98 F HA 0.135 4.637 4.527 -0.043 0.000 0.294 98 F C 2.245 178.023 175.800 -0.035 0.000 1.093 98 F CA 0.469 58.449 58.000 -0.033 0.000 1.420 98 F CB 0.089 39.065 39.000 -0.039 0.000 1.086 98 F HN -0.181 nan 8.300 nan 0.000 0.531 99 K N 0.553 121.021 120.400 0.113 0.000 2.026 99 K HA -0.122 4.183 4.320 -0.025 0.000 0.208 99 K C 1.870 178.478 176.600 0.014 0.000 1.048 99 K CA 1.330 57.642 56.287 0.042 0.000 0.929 99 K CB -0.343 32.149 32.500 -0.014 0.000 0.713 99 K HN 0.259 nan 8.250 nan 0.000 0.439 100 L N 0.620 121.802 121.223 -0.068 0.000 2.291 100 L HA -0.110 4.215 4.340 -0.025 0.000 0.214 100 L C 2.223 179.142 176.870 0.081 0.000 1.120 100 L CA 0.180 54.974 54.840 -0.076 0.000 0.799 100 L CB -0.316 41.556 42.059 -0.310 0.000 0.925 100 L HN 0.188 nan 8.230 nan 0.000 0.446 101 L N -0.979 120.263 121.223 0.031 0.000 2.145 101 L HA 0.029 4.354 4.340 -0.025 0.000 0.201 101 L C 2.509 179.423 176.870 0.073 0.000 1.075 101 L CA 1.458 56.312 54.840 0.023 0.000 0.773 101 L CB -0.538 41.496 42.059 -0.042 0.000 0.936 101 L HN -0.038 nan 8.230 nan 0.000 0.451 102 S N -0.602 115.151 115.700 0.088 0.000 2.381 102 S HA -0.327 4.129 4.470 -0.025 0.000 0.230 102 S C 2.038 176.732 174.600 0.156 0.000 1.052 102 S CA 1.873 60.138 58.200 0.108 0.000 1.068 102 S CB -0.741 62.521 63.200 0.103 0.000 0.918 102 S HN 0.706 nan 8.310 nan 0.000 0.448 103 H N -0.515 118.601 119.070 0.078 0.000 2.470 103 H HA -0.014 4.533 4.556 -0.014 0.000 0.289 103 H C 1.877 177.264 175.328 0.100 0.000 1.033 103 H CA 1.407 57.518 56.048 0.106 0.000 1.331 103 H CB -0.064 29.773 29.762 0.126 0.000 1.414 103 H HN 0.474 nan 8.280 nan 0.000 0.545 104 C N 0.380 119.698 119.300 0.030 0.000 2.485 104 C HA -0.011 4.434 4.460 -0.025 0.000 0.278 104 C C 2.745 177.687 174.990 -0.079 0.000 1.356 104 C CA -0.297 58.683 59.018 -0.063 0.000 1.747 104 C CB -0.904 26.847 27.740 0.018 0.000 2.001 104 C HN 0.414 nan 8.230 nan 0.000 0.501 105 L N 0.887 122.107 121.223 -0.006 0.000 2.083 105 L HA -0.016 4.309 4.340 -0.025 0.000 0.209 105 L C 2.263 179.142 176.870 0.016 0.000 1.083 105 L CA 1.727 56.590 54.840 0.040 0.000 0.752 105 L CB -0.871 41.253 42.059 0.108 0.000 0.899 105 L HN 0.330 nan 8.230 nan 0.000 0.433 106 L N -2.264 118.954 121.223 -0.009 0.000 2.313 106 L HA -0.058 4.267 4.340 -0.025 0.000 0.214 106 L C 2.085 178.820 176.870 -0.224 0.000 1.119 106 L CA 0.059 54.886 54.840 -0.021 0.000 0.809 106 L CB -0.175 41.934 42.059 0.083 0.000 0.933 106 L HN -0.011 nan 8.230 nan 0.000 0.449 107 V N -0.684 119.063 119.914 -0.279 0.000 3.461 107 V HA -0.118 3.988 4.120 -0.025 0.000 0.267 107 V C 2.069 177.989 176.094 -0.289 0.000 1.186 107 V CA 1.583 63.692 62.300 -0.318 0.000 1.154 107 V CB 0.002 31.622 31.823 -0.338 0.000 0.802 107 V HN 0.453 nan 8.190 nan 0.000 0.474 108 T N -0.612 113.795 114.554 -0.245 0.000 3.034 108 T HA 0.116 4.451 4.350 -0.025 0.000 0.248 108 T C 1.709 176.229 174.700 -0.301 0.000 1.040 108 T CA 0.189 62.152 62.100 -0.228 0.000 1.107 108 T CB 0.162 68.928 68.868 -0.170 0.000 0.932 108 T HN 0.098 nan 8.240 nan 0.000 0.474 109 L N 2.093 123.151 121.223 -0.275 0.000 1.973 109 L HA 0.177 4.502 4.340 -0.025 0.000 0.208 109 L C 2.953 179.507 176.870 -0.526 0.000 1.073 109 L CA 1.893 56.597 54.840 -0.226 0.000 0.746 109 L CB -1.786 40.284 42.059 0.018 0.000 0.891 109 L HN 0.242 nan 8.230 nan 0.000 0.433 110 A N -0.126 122.076 122.820 -1.030 0.000 1.923 110 A HA -0.336 3.969 4.320 -0.025 0.000 0.222 110 A C 2.270 179.503 177.584 -0.586 0.000 1.258 110 A CA 2.860 54.150 52.037 -1.246 0.000 0.670 110 A CB -1.129 17.278 19.000 -0.988 0.000 0.834 110 A HN 0.478 nan 8.150 nan 0.000 0.470 111 A N -3.304 119.252 122.820 -0.440 0.000 2.206 111 A HA 0.053 4.358 4.320 -0.025 0.000 0.211 111 A C 1.711 179.006 177.584 -0.482 0.000 1.158 111 A CA 1.147 52.950 52.037 -0.389 0.000 0.761 111 A CB -0.479 18.297 19.000 -0.374 0.000 0.801 111 A HN 0.725 nan 8.150 nan 0.000 0.473 112 H N -1.809 117.038 119.070 -0.371 0.000 3.255 112 H HA 0.326 4.867 4.556 -0.026 0.000 0.256 112 H C -0.273 174.944 175.328 -0.185 0.000 1.049 112 H CA 0.275 56.125 56.048 -0.328 0.000 1.202 112 H CB 0.664 30.046 29.762 -0.634 0.000 1.497 112 H HN 0.337 nan 8.280 nan 0.000 0.503 113 L N 2.993 124.158 121.223 -0.095 0.000 2.783 113 L HA 0.212 4.537 4.340 -0.025 0.000 0.265 113 L C -1.542 175.338 176.870 0.015 0.000 1.398 113 L CA -1.056 53.772 54.840 -0.020 0.000 0.802 113 L CB 1.338 43.426 42.059 0.048 0.000 1.126 113 L HN -0.061 nan 8.230 nan 0.000 0.529 114 P HA -0.246 nan 4.420 nan 0.000 0.218 114 P C 1.170 178.534 177.300 0.107 0.000 1.146 114 P CA 1.769 64.901 63.100 0.053 0.000 0.820 114 P CB 0.553 32.258 31.700 0.008 0.000 0.778 115 A N 0.040 122.913 122.820 0.089 0.000 2.044 115 A HA 0.003 4.308 4.320 -0.025 0.000 0.213 115 A C 2.054 179.696 177.584 0.096 0.000 1.169 115 A CA 0.386 52.471 52.037 0.080 0.000 0.724 115 A CB -0.354 18.679 19.000 0.055 0.000 0.840 115 A HN 0.171 nan 8.150 nan 0.000 0.463 116 E N -1.181 119.092 120.200 0.122 0.000 2.385 116 E HA -0.001 4.335 4.350 -0.025 0.000 0.194 116 E C -0.069 176.637 176.600 0.176 0.000 1.013 116 E CA 0.058 56.533 56.400 0.126 0.000 0.866 116 E CB -0.122 29.653 29.700 0.124 0.000 0.832 116 E HN 0.533 nan 8.360 nan 0.000 0.500 117 F N 4.119 124.091 119.950 0.037 0.000 2.666 117 F HA 0.042 4.552 4.527 -0.028 0.000 0.362 117 F C 0.671 176.504 175.800 0.054 0.000 1.190 117 F CA -0.323 57.701 58.000 0.040 0.000 1.328 117 F CB -0.436 38.568 39.000 0.007 0.000 1.682 117 F HN -0.210 nan 8.300 nan 0.000 0.623 118 T N -0.048 114.477 114.554 -0.048 0.000 2.788 118 T HA 0.261 4.597 4.350 -0.025 0.000 0.287 118 T C -1.578 173.026 174.700 -0.161 0.000 1.007 118 T CA -1.615 60.450 62.100 -0.057 0.000 1.005 118 T CB 1.263 70.123 68.868 -0.015 0.000 1.012 118 T HN 0.073 nan 8.240 nan 0.000 0.530 119 P HA 0.020 nan 4.420 nan 0.000 0.218 119 P C 1.484 178.720 177.300 -0.107 0.000 1.148 119 P CA 1.279 64.323 63.100 -0.094 0.000 0.822 119 P CB -0.284 31.384 31.700 -0.053 0.000 0.784 120 A N -0.794 121.979 122.820 -0.078 0.000 1.929 120 A HA -0.081 4.224 4.320 -0.025 0.000 0.216 120 A C 2.234 179.783 177.584 -0.058 0.000 1.176 120 A CA 1.341 53.343 52.037 -0.059 0.000 0.628 120 A CB -1.442 17.537 19.000 -0.036 0.000 0.816 120 A HN 0.051 nan 8.150 nan 0.000 0.444 121 V N -0.537 119.330 119.914 -0.078 0.000 2.871 121 V HA -0.188 3.917 4.120 -0.025 0.000 0.256 121 V C 2.241 178.277 176.094 -0.097 0.000 1.082 121 V CA 1.820 64.081 62.300 -0.066 0.000 1.105 121 V CB -0.969 30.824 31.823 -0.050 0.000 0.713 121 V HN 0.876 nan 8.190 nan 0.000 0.473 122 H N 0.015 118.851 119.070 -0.390 0.000 2.495 122 H HA -0.010 4.529 4.556 -0.027 0.000 0.287 122 H C 2.104 177.350 175.328 -0.137 0.000 1.033 122 H CA 0.945 56.709 56.048 -0.473 0.000 1.307 122 H CB 0.315 29.680 29.762 -0.661 0.000 1.401 122 H HN 0.434 nan 8.280 nan 0.000 0.555 123 A N -0.150 122.659 122.820 -0.019 0.000 1.943 123 A HA -0.015 4.291 4.320 -0.025 0.000 0.213 123 A C 2.412 180.020 177.584 0.041 0.000 1.181 123 A CA 0.869 52.889 52.037 -0.028 0.000 0.653 123 A CB -0.195 18.765 19.000 -0.067 0.000 0.833 123 A HN 0.407 nan 8.150 nan 0.000 0.451 124 S N -0.021 115.705 115.700 0.044 0.000 2.387 124 S HA -0.037 4.418 4.470 -0.025 0.000 0.226 124 S C 1.734 176.416 174.600 0.137 0.000 1.026 124 S CA 0.917 59.157 58.200 0.067 0.000 0.972 124 S CB -0.253 62.967 63.200 0.033 0.000 0.814 124 S HN 0.324 nan 8.310 nan 0.000 0.477 125 L N 2.548 123.870 121.223 0.164 0.000 2.027 125 L HA -0.054 4.271 4.340 -0.025 0.000 0.206 125 L C 2.242 179.275 176.870 0.271 0.000 1.074 125 L CA 1.697 56.693 54.840 0.260 0.000 0.745 125 L CB -1.076 41.156 42.059 0.288 0.000 0.898 125 L HN 0.320 nan 8.230 nan 0.000 0.433 126 D N -0.632 119.903 120.400 0.224 0.000 2.178 126 D HA -0.217 4.409 4.640 -0.025 0.000 0.201 126 D C 1.895 178.268 176.300 0.121 0.000 0.980 126 D CA 1.017 55.126 54.000 0.182 0.000 0.842 126 D CB 0.370 41.279 40.800 0.181 0.000 0.948 126 D HN 0.331 nan 8.370 nan 0.000 0.472 127 K N -0.622 119.850 120.400 0.121 0.000 2.167 127 K HA -0.084 4.221 4.320 -0.025 0.000 0.203 127 K C 1.997 178.669 176.600 0.120 0.000 1.052 127 K CA 0.382 56.723 56.287 0.089 0.000 0.956 127 K CB -0.172 32.372 32.500 0.073 0.000 0.735 127 K HN 0.110 nan 8.250 nan 0.000 0.451 128 F N 1.762 121.713 119.950 0.002 0.000 2.113 128 F HA -0.100 4.416 4.527 -0.019 0.000 0.297 128 F C 1.470 177.251 175.800 -0.032 0.000 1.103 128 F CA 1.359 59.344 58.000 -0.025 0.000 1.248 128 F CB -0.201 38.776 39.000 -0.039 0.000 0.999 128 F HN -0.149 nan 8.300 nan 0.000 0.475 129 L N -0.072 121.024 121.223 -0.213 0.000 2.478 129 L HA 0.077 4.402 4.340 -0.025 0.000 0.223 129 L C 2.457 179.224 176.870 -0.172 0.000 1.140 129 L CA 0.685 55.337 54.840 -0.313 0.000 0.842 129 L CB -1.029 40.972 42.059 -0.097 0.000 0.953 129 L HN 0.226 nan 8.230 nan 0.000 0.452 130 A N -1.012 121.753 122.820 -0.090 0.000 2.169 130 A HA -0.005 4.300 4.320 -0.025 0.000 0.212 130 A C 2.357 179.881 177.584 -0.100 0.000 1.153 130 A CA 1.030 53.032 52.037 -0.058 0.000 0.756 130 A CB -0.117 18.873 19.000 -0.017 0.000 0.813 130 A HN 0.291 nan 8.150 nan 0.000 0.471 131 S N -1.125 114.488 115.700 -0.144 0.000 2.492 131 S HA 0.044 4.499 4.470 -0.025 0.000 0.218 131 S C 1.633 176.104 174.600 -0.216 0.000 1.016 131 S CA 0.682 58.795 58.200 -0.145 0.000 0.916 131 S CB 0.221 63.365 63.200 -0.093 0.000 0.791 131 S HN 0.297 nan 8.310 nan 0.000 0.513 132 V N 1.953 121.674 119.914 -0.321 0.000 2.488 132 V HA -0.049 4.056 4.120 -0.025 0.000 0.246 132 V C 2.003 177.922 176.094 -0.291 0.000 1.046 132 V CA 1.665 63.763 62.300 -0.337 0.000 1.053 132 V CB -0.470 31.076 31.823 -0.461 0.000 0.679 132 V HN 0.437 nan 8.190 nan 0.000 0.458 133 S N -1.065 114.477 115.700 -0.264 0.000 2.522 133 S HA -0.101 4.354 4.470 -0.025 0.000 0.227 133 S C 1.887 176.264 174.600 -0.372 0.000 0.986 133 S CA 1.117 59.095 58.200 -0.369 0.000 0.929 133 S CB -0.026 63.074 63.200 -0.167 0.000 0.769 133 S HN 0.572 nan 8.310 nan 0.000 0.529 134 T N 1.852 116.263 114.554 -0.238 0.000 2.937 134 T HA 0.094 4.429 4.350 -0.025 0.000 0.260 134 T C 1.893 176.479 174.700 -0.191 0.000 1.051 134 T CA 0.595 62.590 62.100 -0.174 0.000 1.141 134 T CB -0.115 68.684 68.868 -0.115 0.000 0.879 134 T HN 0.177 nan 8.240 nan 0.000 0.459 135 V N 1.780 121.570 119.914 -0.206 0.000 2.323 135 V HA -0.012 4.094 4.120 -0.025 0.000 0.244 135 V C 2.416 178.366 176.094 -0.240 0.000 1.041 135 V CA 1.267 63.458 62.300 -0.181 0.000 1.025 135 V CB -0.504 31.222 31.823 -0.162 0.000 0.656 135 V HN 0.447 nan 8.190 nan 0.000 0.451 136 L N 0.758 121.770 121.223 -0.352 0.000 2.265 136 L HA -0.126 4.199 4.340 -0.025 0.000 0.215 136 L C 2.288 178.850 176.870 -0.513 0.000 1.117 136 L CA 1.981 56.530 54.840 -0.485 0.000 0.782 136 L CB -0.867 40.719 42.059 -0.787 0.000 0.914 136 L HN 0.606 nan 8.230 nan 0.000 0.441 137 T N -5.759 108.545 114.554 -0.417 0.000 3.054 137 T HA 0.038 4.373 4.350 -0.025 0.000 0.255 137 T C 1.593 176.260 174.700 -0.055 0.000 1.035 137 T CA 0.396 62.404 62.100 -0.153 0.000 0.941 137 T CB 0.092 68.920 68.868 -0.067 0.000 1.026 137 T HN 0.262 nan 8.240 nan 0.000 0.533 138 S N 1.266 116.877 115.700 -0.148 0.000 2.595 138 S HA 0.059 4.515 4.470 -0.025 0.000 0.235 138 S C 1.754 176.289 174.600 -0.109 0.000 0.974 138 S CA 0.243 58.382 58.200 -0.102 0.000 0.942 138 S CB -0.241 62.900 63.200 -0.099 0.000 0.766 138 S HN 0.318 nan 8.310 nan 0.000 0.536 139 K N 1.206 121.475 120.400 -0.220 0.000 2.356 139 K HA 0.200 4.505 4.320 -0.025 0.000 0.195 139 K C 0.991 177.499 176.600 -0.154 0.000 1.037 139 K CA 0.128 56.276 56.287 -0.231 0.000 1.014 139 K CB -0.572 31.687 32.500 -0.401 0.000 0.815 139 K HN 0.551 nan 8.250 nan 0.000 0.507 140 Y N 1.502 121.725 120.300 -0.129 0.000 2.337 140 Y HA -0.115 4.426 4.550 -0.015 0.000 0.247 140 Y C 1.145 177.002 175.900 -0.072 0.000 1.036 140 Y CA 0.314 58.356 58.100 -0.096 0.000 1.041 140 Y CB -0.221 38.190 38.460 -0.082 0.000 1.021 140 Y HN -0.079 nan 8.280 nan 0.000 0.473 141 R N 0.000 120.578 120.500 0.130 0.000 2.786 141 R HA 0.000 4.325 4.340 -0.025 0.000 0.208 141 R CA 0.000 56.127 56.100 0.046 0.000 0.921 141 R CB 0.000 30.310 30.300 0.016 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535