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 1xz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TAFPHFDLSH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 3.456 124.696 121.223 0.028 0.000 2.380 2 L HA 0.712 5.051 4.340 -0.001 0.000 0.273 2 L C 1.231 178.116 176.870 0.025 0.000 1.138 2 L CA -0.480 54.384 54.840 0.039 0.000 0.832 2 L CB 1.340 43.439 42.059 0.067 0.000 1.124 2 L HN 1.062 nan 8.230 nan 0.000 0.454 3 S N 2.363 118.074 115.700 0.019 0.000 2.707 3 S HA 0.453 4.922 4.470 -0.001 0.000 0.276 3 S C -1.971 172.635 174.600 0.010 0.000 1.179 3 S CA -1.302 56.905 58.200 0.011 0.000 0.992 3 S CB 1.450 64.654 63.200 0.006 0.000 1.030 3 S HN 0.374 nan 8.310 nan 0.000 0.554 4 P HA -0.017 nan 4.420 nan 0.000 0.215 4 P C 1.582 178.882 177.300 0.000 0.000 1.153 4 P CA 1.921 65.022 63.100 0.003 0.000 0.853 4 P CB -0.344 31.357 31.700 0.001 0.000 0.788 5 A N 0.138 122.958 122.820 -0.000 0.000 1.883 5 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 5 A C 2.035 179.618 177.584 -0.002 0.000 1.186 5 A CA 2.188 54.224 52.037 -0.002 0.000 0.624 5 A CB -1.488 17.510 19.000 -0.003 0.000 0.822 5 A HN 0.100 nan 8.150 nan 0.000 0.444 6 D N -0.119 120.283 120.400 0.003 0.000 2.104 6 D HA -0.147 4.493 4.640 -0.001 0.000 0.194 6 D C 1.956 178.253 176.300 -0.005 0.000 0.994 6 D CA 1.597 55.602 54.000 0.009 0.000 0.830 6 D CB -0.314 40.503 40.800 0.028 0.000 0.959 6 D HN 0.540 nan 8.370 nan 0.000 0.452 7 K N 0.093 120.491 120.400 -0.004 0.000 2.057 7 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 7 K C 2.252 178.831 176.600 -0.035 0.000 1.049 7 K CA 1.203 57.477 56.287 -0.023 0.000 0.931 7 K CB -0.319 32.176 32.500 -0.008 0.000 0.714 7 K HN 0.030 nan 8.250 nan 0.000 0.440 8 T N 1.653 116.197 114.554 -0.018 0.000 2.652 8 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 8 T C 1.592 176.284 174.700 -0.013 0.000 1.039 8 T CA 1.679 63.771 62.100 -0.013 0.000 1.153 8 T CB -0.342 68.523 68.868 -0.006 0.000 0.863 8 T HN 0.208 nan 8.240 nan 0.000 0.428 9 N N 0.790 119.483 118.700 -0.012 0.000 2.104 9 N HA -0.078 4.661 4.740 -0.001 0.000 0.190 9 N C 1.875 177.378 175.510 -0.012 0.000 1.024 9 N CA 0.765 53.812 53.050 -0.005 0.000 0.853 9 N CB -0.830 37.655 38.487 -0.004 0.000 1.008 9 N HN 0.216 nan 8.380 nan 0.000 0.424 10 V N 1.210 121.085 119.914 -0.065 0.000 2.427 10 V HA -0.143 3.977 4.120 -0.001 0.000 0.248 10 V C 2.070 178.116 176.094 -0.079 0.000 1.051 10 V CA 1.352 63.560 62.300 -0.152 0.000 1.048 10 V CB -0.314 31.252 31.823 -0.429 0.000 0.666 10 V HN 0.307 nan 8.190 nan 0.000 0.456 11 K N 0.097 120.464 120.400 -0.056 0.000 2.148 11 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 11 K C 2.222 178.857 176.600 0.058 0.000 1.050 11 K CA 1.315 57.604 56.287 0.003 0.000 0.942 11 K CB -0.252 32.241 32.500 -0.011 0.000 0.724 11 K HN 0.493 nan 8.250 nan 0.000 0.446 12 A N 1.382 124.228 122.820 0.044 0.000 1.855 12 A HA 0.018 4.338 4.320 -0.001 0.000 0.213 12 A C 2.366 179.995 177.584 0.075 0.000 1.195 12 A CA 1.407 53.474 52.037 0.050 0.000 0.610 12 A CB -0.640 18.381 19.000 0.035 0.000 0.837 12 A HN 0.272 nan 8.150 nan 0.000 0.444 13 A N -1.473 121.406 122.820 0.099 0.000 1.877 13 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 13 A C 2.154 179.839 177.584 0.167 0.000 1.186 13 A CA 1.391 53.510 52.037 0.138 0.000 0.620 13 A CB -0.972 18.134 19.000 0.178 0.000 0.822 13 A HN 0.813 nan 8.150 nan 0.000 0.443 14 W N 0.605 121.902 121.300 -0.007 0.000 2.465 14 W HA -0.090 4.570 4.660 -0.001 0.000 0.268 14 W C 2.034 178.563 176.519 0.016 0.000 1.242 14 W CA 1.098 58.446 57.345 0.004 0.000 1.248 14 W CB -0.160 29.270 29.460 -0.050 0.000 1.118 14 W HN 0.423 nan 8.180 nan 0.000 0.587 15 G N 0.732 109.582 108.800 0.084 0.000 2.394 15 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.215 15 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.215 15 G C 1.504 176.379 174.900 -0.042 0.000 1.165 15 G CA 0.586 45.696 45.100 0.016 0.000 0.784 15 G HN -0.000 nan 8.290 nan 0.000 0.535 16 K N 0.704 121.092 120.400 -0.020 0.000 2.280 16 K HA 0.033 4.353 4.320 -0.001 0.000 0.202 16 K C 2.462 179.030 176.600 -0.054 0.000 1.047 16 K CA 0.367 56.645 56.287 -0.016 0.000 0.942 16 K CB -0.690 31.822 32.500 0.020 0.000 0.739 16 K HN 0.319 nan 8.250 nan 0.000 0.457 17 V N 0.535 120.347 119.914 -0.171 0.000 2.270 17 V HA -0.148 3.971 4.120 -0.001 0.000 0.245 17 V C 1.970 177.883 176.094 -0.302 0.000 1.043 17 V CA 1.805 63.927 62.300 -0.297 0.000 1.014 17 V CB -1.250 30.124 31.823 -0.748 0.000 0.645 17 V HN 0.530 nan 8.190 nan 0.000 0.447 18 G N 0.503 109.109 108.800 -0.324 0.000 2.672 18 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.332 18 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.332 18 G C 1.202 175.947 174.900 -0.259 0.000 1.213 18 G CA 1.113 46.079 45.100 -0.223 0.000 0.980 18 G HN 1.191 nan 8.290 nan 0.000 0.548 19 A N -0.902 121.749 122.820 -0.281 0.000 2.208 19 A HA 0.356 4.675 4.320 -0.001 0.000 0.209 19 A C 1.784 179.071 177.584 -0.495 0.000 1.161 19 A CA 1.841 53.669 52.037 -0.349 0.000 0.782 19 A CB -0.319 18.466 19.000 -0.358 0.000 0.816 19 A HN 0.785 nan 8.150 nan 0.000 0.477 20 H N -1.072 117.730 119.070 -0.446 0.000 2.551 20 H HA 0.335 4.890 4.556 -0.001 0.000 0.266 20 H C 2.248 177.064 175.328 -0.855 0.000 0.964 20 H CA 0.474 56.101 56.048 -0.702 0.000 1.180 20 H CB 0.154 29.305 29.762 -1.019 0.000 1.408 20 H HN 0.496 nan 8.280 nan 0.000 0.563 21 A N 0.810 123.304 122.820 -0.542 0.000 1.929 21 A HA -0.299 4.020 4.320 -0.001 0.000 0.221 21 A C 2.638 180.126 177.584 -0.160 0.000 1.211 21 A CA 2.144 53.953 52.037 -0.381 0.000 0.657 21 A CB -1.394 17.496 19.000 -0.183 0.000 0.827 21 A HN 0.551 nan 8.150 nan 0.000 0.462 22 G N -1.236 107.487 108.800 -0.128 0.000 2.402 22 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 22 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 22 G C 1.467 176.347 174.900 -0.033 0.000 1.162 22 G CA 1.084 46.160 45.100 -0.040 0.000 0.777 22 G HN 0.717 nan 8.290 nan 0.000 0.539 23 E N -0.347 119.794 120.200 -0.099 0.000 2.085 23 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 23 E C 2.054 178.722 176.600 0.114 0.000 0.994 23 E CA 0.864 57.249 56.400 -0.024 0.000 0.801 23 E CB -0.319 29.339 29.700 -0.069 0.000 0.743 23 E HN 0.725 nan 8.360 nan 0.000 0.453 24 Y N -0.379 119.859 120.300 -0.103 0.000 2.242 24 Y HA -0.106 4.443 4.550 -0.001 0.000 0.291 24 Y C 2.551 178.439 175.900 -0.021 0.000 1.137 24 Y CA 0.110 58.145 58.100 -0.109 0.000 1.181 24 Y CB -0.243 38.119 38.460 -0.163 0.000 0.989 24 Y HN 0.236 nan 8.280 nan 0.000 0.527 25 G N 0.235 109.139 108.800 0.172 0.000 2.440 25 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 25 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 25 G C 1.840 176.772 174.900 0.054 0.000 1.154 25 G CA 0.995 46.162 45.100 0.112 0.000 0.767 25 G HN 0.443 nan 8.290 nan 0.000 0.552 26 A N 0.575 123.433 122.820 0.064 0.000 1.930 26 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 26 A C 2.169 179.790 177.584 0.062 0.000 1.175 26 A CA 1.981 54.053 52.037 0.059 0.000 0.627 26 A CB -0.415 18.625 19.000 0.067 0.000 0.815 26 A HN 0.497 nan 8.150 nan 0.000 0.443 27 E N -0.059 120.190 120.200 0.082 0.000 2.107 27 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 27 E C 2.091 178.695 176.600 0.006 0.000 0.982 27 E CA 0.861 57.302 56.400 0.068 0.000 0.809 27 E CB -0.247 29.512 29.700 0.098 0.000 0.756 27 E HN 0.510 nan 8.360 nan 0.000 0.459 28 A N 1.317 124.136 122.820 -0.003 0.000 1.908 28 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 28 A C 2.202 179.708 177.584 -0.131 0.000 1.181 28 A CA 1.294 53.302 52.037 -0.049 0.000 0.627 28 A CB -0.721 18.273 19.000 -0.010 0.000 0.818 28 A HN 0.323 nan 8.150 nan 0.000 0.445 29 L N -0.971 120.153 121.223 -0.165 0.000 2.017 29 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 29 L C 2.699 179.288 176.870 -0.468 0.000 1.073 29 L CA 1.922 56.522 54.840 -0.399 0.000 0.745 29 L CB -0.477 41.424 42.059 -0.262 0.000 0.894 29 L HN 0.619 nan 8.230 nan 0.000 0.432 30 E N 0.310 120.452 120.200 -0.096 0.000 2.106 30 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 30 E C 2.350 178.941 176.600 -0.015 0.000 0.984 30 E CA 0.934 57.372 56.400 0.063 0.000 0.806 30 E CB 0.113 29.883 29.700 0.117 0.000 0.750 30 E HN 0.355 nan 8.360 nan 0.000 0.458 31 R N 0.037 120.492 120.500 -0.074 0.000 2.081 31 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 31 R C 2.542 178.778 176.300 -0.107 0.000 1.131 31 R CA 1.746 57.790 56.100 -0.092 0.000 0.960 31 R CB -0.349 29.892 30.300 -0.098 0.000 0.856 31 R HN 0.347 nan 8.270 nan 0.000 0.436 32 M N 0.092 119.605 119.600 -0.145 0.000 2.099 32 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 32 M C 1.408 177.699 176.300 -0.015 0.000 1.067 32 M CA 1.790 57.056 55.300 -0.056 0.000 1.124 32 M CB -0.033 32.446 32.600 -0.202 0.000 1.353 32 M HN -0.001 nan 8.290 nan 0.000 0.410 33 F N 0.665 120.646 119.950 0.052 0.000 2.216 33 F HA -0.154 4.372 4.527 -0.001 0.000 0.300 33 F C 2.060 177.864 175.800 0.006 0.000 1.085 33 F CA 1.181 59.205 58.000 0.040 0.000 1.326 33 F CB -1.021 37.984 39.000 0.008 0.000 1.027 33 F HN 0.164 nan 8.300 nan 0.000 0.497 34 L N -1.578 119.720 121.223 0.125 0.000 2.131 34 L HA -0.106 4.234 4.340 -0.001 0.000 0.206 34 L C 2.383 179.202 176.870 -0.086 0.000 1.087 34 L CA 0.922 55.774 54.840 0.021 0.000 0.767 34 L CB -0.656 41.389 42.059 -0.023 0.000 0.917 34 L HN 0.006 nan 8.230 nan 0.000 0.441 35 S N -0.754 114.815 115.700 -0.219 0.000 2.395 35 S HA 0.050 4.520 4.470 -0.001 0.000 0.225 35 S C 0.482 174.704 174.600 -0.630 0.000 1.027 35 S CA 0.847 58.723 58.200 -0.541 0.000 0.965 35 S CB 0.040 62.689 63.200 -0.918 0.000 0.812 35 S HN 0.212 nan 8.310 nan 0.000 0.482 36 F N 0.707 120.696 119.950 0.066 0.000 2.550 36 F HA 0.373 4.899 4.527 -0.001 0.000 0.348 36 F C -2.316 173.550 175.800 0.109 0.000 1.219 36 F CA -2.072 55.971 58.000 0.072 0.000 1.203 36 F CB 1.452 40.486 39.000 0.058 0.000 1.436 36 F HN -0.031 nan 8.300 nan 0.000 0.541 37 P HA -0.171 nan 4.420 nan 0.000 0.221 37 P C 1.757 179.172 177.300 0.192 0.000 1.145 37 P CA 1.532 64.743 63.100 0.185 0.000 0.795 37 P CB -0.096 31.673 31.700 0.114 0.000 0.775 38 T N -3.974 110.693 114.554 0.188 0.000 2.962 38 T HA -0.140 4.210 4.350 -0.001 0.000 0.270 38 T C 1.665 176.474 174.700 0.182 0.000 1.088 38 T CA 1.761 63.952 62.100 0.152 0.000 1.127 38 T CB -1.746 67.194 68.868 0.120 0.000 0.883 38 T HN 0.227 nan 8.240 nan 0.000 0.493 39 T N 0.071 114.777 114.554 0.254 0.000 3.007 39 T HA 0.043 4.393 4.350 -0.001 0.000 0.270 39 T C 1.726 176.696 174.700 0.450 0.000 1.107 39 T CA 0.596 62.885 62.100 0.314 0.000 1.118 39 T CB -0.483 68.579 68.868 0.323 0.000 0.889 39 T HN 0.469 nan 8.240 nan 0.000 0.506 40 K N 1.348 121.963 120.400 0.359 0.000 2.283 40 K HA -0.050 4.269 4.320 -0.001 0.000 0.202 40 K C 2.601 179.302 176.600 0.168 0.000 1.048 40 K CA 1.525 57.934 56.287 0.205 0.000 0.948 40 K CB -0.442 32.080 32.500 0.036 0.000 0.742 40 K HN 0.672 nan 8.250 nan 0.000 0.458 41 T N -1.322 113.317 114.554 0.141 0.000 2.977 41 T HA -0.031 4.318 4.350 -0.001 0.000 0.271 41 T C 1.828 176.551 174.700 0.038 0.000 1.105 41 T CA 0.957 63.105 62.100 0.079 0.000 1.116 41 T CB -0.067 68.837 68.868 0.061 0.000 0.878 41 T HN 0.146 nan 8.240 nan 0.000 0.509 42 A N 0.050 122.894 122.820 0.040 0.000 2.251 42 A HA 0.506 4.825 4.320 -0.001 0.000 0.209 42 A C 0.538 177.824 177.584 -0.496 0.000 1.187 42 A CA -0.226 51.689 52.037 -0.203 0.000 0.823 42 A CB -0.315 18.520 19.000 -0.274 0.000 0.846 42 A HN 0.542 nan 8.150 nan 0.000 0.486 43 F N -0.601 119.315 119.950 -0.057 0.000 2.577 43 F HA 0.308 4.834 4.527 -0.001 0.000 0.342 43 F C -1.935 173.840 175.800 -0.042 0.000 1.479 43 F CA -1.797 56.062 58.000 -0.236 0.000 1.110 43 F CB 1.300 39.914 39.000 -0.643 0.000 1.306 43 F HN 0.038 nan 8.300 nan 0.000 0.554 44 P HA -0.125 nan 4.420 nan 0.000 0.233 44 P C 1.104 178.579 177.300 0.293 0.000 1.167 44 P CA 1.341 64.571 63.100 0.215 0.000 0.770 44 P CB -0.166 31.610 31.700 0.127 0.000 0.837 45 H N -2.829 116.320 119.070 0.132 0.000 2.553 45 H HA 0.223 4.779 4.556 -0.001 0.000 0.265 45 H C 0.476 176.001 175.328 0.329 0.000 0.964 45 H CA -0.862 55.300 56.048 0.190 0.000 1.156 45 H CB -1.153 28.718 29.762 0.182 0.000 1.411 45 H HN 0.112 nan 8.280 nan 0.000 0.558 46 F N 2.004 121.811 119.950 -0.239 0.000 2.375 46 F HA 0.141 4.668 4.527 -0.001 0.000 0.333 46 F C 0.605 176.329 175.800 -0.126 0.000 1.104 46 F CA -1.225 56.646 58.000 -0.215 0.000 1.149 46 F CB 1.088 39.946 39.000 -0.237 0.000 1.190 46 F HN 0.017 nan 8.300 nan 0.000 0.533 47 D N 3.333 123.725 120.400 -0.013 0.000 2.317 47 D HA 0.161 4.801 4.640 -0.001 0.000 0.252 47 D C 0.046 176.327 176.300 -0.031 0.000 1.174 47 D CA 0.123 54.105 54.000 -0.031 0.000 0.866 47 D CB 0.779 41.540 40.800 -0.065 0.000 1.127 47 D HN 0.437 nan 8.370 nan 0.000 0.467 48 L N 2.617 123.808 121.223 -0.053 0.000 2.728 48 L HA 0.150 4.490 4.340 -0.001 0.000 0.238 48 L C 0.826 177.677 176.870 -0.032 0.000 1.143 48 L CA -0.360 54.410 54.840 -0.117 0.000 0.937 48 L CB -0.185 41.686 42.059 -0.314 0.000 1.225 48 L HN 0.357 nan 8.230 nan 0.000 0.507 49 S N -1.758 113.942 115.700 0.001 0.000 2.589 49 S HA 0.021 4.491 4.470 -0.001 0.000 0.265 49 S C 0.136 174.797 174.600 0.102 0.000 1.342 49 S CA -0.463 57.764 58.200 0.045 0.000 1.005 49 S CB 0.495 63.711 63.200 0.026 0.000 0.909 49 S HN 0.233 nan 8.310 nan 0.000 0.555 50 H N 0.638 119.716 119.070 0.013 0.000 3.046 50 H HA 0.372 4.928 4.556 -0.001 0.000 0.303 50 H C 1.518 176.854 175.328 0.013 0.000 1.002 50 H CA 1.049 57.109 56.048 0.021 0.000 1.460 50 H CB -0.351 29.421 29.762 0.017 0.000 1.493 50 H HN 1.148 nan 8.280 nan 0.000 0.559 51 G N 3.098 111.760 108.800 -0.230 0.000 2.175 51 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.244 51 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.244 51 G C 0.495 175.335 174.900 -0.100 0.000 0.982 51 G CA 0.337 45.286 45.100 -0.251 0.000 0.641 51 G HN 0.913 nan 8.290 nan 0.000 0.527 52 S N 0.488 116.162 115.700 -0.043 0.000 2.575 52 S HA 0.460 4.929 4.470 -0.001 0.000 0.295 52 S C 1.890 176.457 174.600 -0.056 0.000 1.267 52 S CA 0.812 58.983 58.200 -0.047 0.000 1.074 52 S CB 0.825 64.005 63.200 -0.033 0.000 0.829 52 S HN 1.685 nan 8.310 nan 0.000 0.497 53 A N 4.863 127.637 122.820 -0.078 0.000 1.969 53 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 53 A C 2.154 179.678 177.584 -0.101 0.000 1.169 53 A CA 1.372 53.365 52.037 -0.073 0.000 0.635 53 A CB -0.563 18.394 19.000 -0.072 0.000 0.810 53 A HN 0.949 nan 8.150 nan 0.000 0.445 54 Q N -0.510 119.171 119.800 -0.199 0.000 2.084 54 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 54 Q C 2.159 178.039 176.000 -0.200 0.000 0.978 54 Q CA 1.733 57.298 55.803 -0.396 0.000 0.844 54 Q CB -0.322 27.914 28.738 -0.838 0.000 0.898 54 Q HN 0.508 nan 8.270 nan 0.000 0.426 55 V N 1.099 120.981 119.914 -0.054 0.000 2.307 55 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 55 V C 2.085 178.250 176.094 0.117 0.000 1.045 55 V CA 1.753 64.139 62.300 0.143 0.000 1.024 55 V CB -0.393 31.529 31.823 0.165 0.000 0.651 55 V HN 0.288 nan 8.190 nan 0.000 0.449 56 K N 0.069 120.500 120.400 0.052 0.000 2.063 56 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 56 K C 2.234 178.868 176.600 0.057 0.000 1.048 56 K CA 1.507 57.820 56.287 0.043 0.000 0.928 56 K CB -0.692 31.815 32.500 0.011 0.000 0.713 56 K HN 0.561 nan 8.250 nan 0.000 0.442 57 G N 0.459 109.290 108.800 0.051 0.000 2.459 57 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.217 57 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.217 57 G C 1.356 176.358 174.900 0.171 0.000 1.183 57 G CA 1.273 46.419 45.100 0.077 0.000 0.776 57 G HN 0.336 nan 8.290 nan 0.000 0.552 58 H N 1.090 120.234 119.070 0.124 0.000 2.389 58 H HA 0.018 4.574 4.556 -0.001 0.000 0.299 58 H C 2.646 178.078 175.328 0.173 0.000 1.081 58 H CA 1.579 57.758 56.048 0.219 0.000 1.345 58 H CB -0.672 29.341 29.762 0.419 0.000 1.393 58 H HN 0.229 nan 8.280 nan 0.000 0.520 59 G N 0.346 109.177 108.800 0.052 0.000 2.418 59 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 59 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 59 G C 1.781 176.699 174.900 0.029 0.000 1.158 59 G CA 0.773 45.866 45.100 -0.011 0.000 0.771 59 G HN 0.446 nan 8.290 nan 0.000 0.545 60 K N 0.540 120.975 120.400 0.058 0.000 2.057 60 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 60 K C 2.481 179.136 176.600 0.092 0.000 1.049 60 K CA 1.324 57.650 56.287 0.065 0.000 0.931 60 K CB -0.129 32.404 32.500 0.054 0.000 0.714 60 K HN 0.235 nan 8.250 nan 0.000 0.440 61 K N 0.068 120.540 120.400 0.121 0.000 2.097 61 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 61 K C 1.995 178.673 176.600 0.130 0.000 1.050 61 K CA 1.231 57.609 56.287 0.152 0.000 0.938 61 K CB -0.005 32.641 32.500 0.243 0.000 0.718 61 K HN -0.030 nan 8.250 nan 0.000 0.442 62 V N 1.631 121.582 119.914 0.061 0.000 2.295 62 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 62 V C 2.407 178.570 176.094 0.116 0.000 1.049 62 V CA 2.110 64.442 62.300 0.053 0.000 1.024 62 V CB -0.743 31.047 31.823 -0.053 0.000 0.648 62 V HN 0.368 nan 8.190 nan 0.000 0.447 63 A N -0.099 122.811 122.820 0.150 0.000 1.902 63 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 63 A C 1.970 179.720 177.584 0.276 0.000 1.181 63 A CA 2.083 54.284 52.037 0.273 0.000 0.623 63 A CB -0.630 18.510 19.000 0.234 0.000 0.818 63 A HN 0.550 nan 8.150 nan 0.000 0.443 64 D N -0.027 120.482 120.400 0.183 0.000 2.178 64 D HA -0.004 4.635 4.640 -0.001 0.000 0.202 64 D C 2.175 178.560 176.300 0.142 0.000 0.974 64 D CA 1.358 55.456 54.000 0.163 0.000 0.841 64 D CB -0.363 40.509 40.800 0.120 0.000 0.953 64 D HN 0.439 nan 8.370 nan 0.000 0.478 65 A N 0.527 123.420 122.820 0.122 0.000 1.898 65 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 65 A C 2.344 179.958 177.584 0.050 0.000 1.181 65 A CA 0.742 52.830 52.037 0.086 0.000 0.620 65 A CB -0.665 18.388 19.000 0.090 0.000 0.819 65 A HN 0.188 nan 8.150 nan 0.000 0.442 66 L N -0.809 120.434 121.223 0.033 0.000 2.093 66 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 66 L C 2.756 179.527 176.870 -0.165 0.000 1.085 66 L CA 1.651 56.429 54.840 -0.104 0.000 0.755 66 L CB -0.890 41.023 42.059 -0.244 0.000 0.904 66 L HN 0.318 nan 8.230 nan 0.000 0.435 67 T N -0.583 114.001 114.554 0.050 0.000 2.720 67 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 67 T C 1.690 176.452 174.700 0.102 0.000 1.037 67 T CA 1.891 64.091 62.100 0.166 0.000 1.144 67 T CB -0.334 68.758 68.868 0.373 0.000 0.864 67 T HN 0.284 nan 8.240 nan 0.000 0.444 68 N N 0.943 119.711 118.700 0.114 0.000 2.244 68 N HA 0.002 4.742 4.740 -0.001 0.000 0.183 68 N C 1.842 177.463 175.510 0.185 0.000 1.016 68 N CA 1.180 54.322 53.050 0.154 0.000 0.866 68 N CB -0.321 38.219 38.487 0.088 0.000 0.980 68 N HN 0.371 nan 8.380 nan 0.000 0.430 69 A N -0.321 122.562 122.820 0.106 0.000 1.930 69 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 69 A C 2.321 180.015 177.584 0.184 0.000 1.175 69 A CA 1.273 53.393 52.037 0.138 0.000 0.627 69 A CB -0.711 18.349 19.000 0.100 0.000 0.815 69 A HN 0.164 nan 8.150 nan 0.000 0.443 70 V N -0.119 119.839 119.914 0.072 0.000 2.358 70 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 70 V C 3.052 179.144 176.094 -0.004 0.000 1.047 70 V CA 1.826 64.082 62.300 -0.072 0.000 1.035 70 V CB -1.181 30.473 31.823 -0.282 0.000 0.658 70 V HN 0.602 nan 8.190 nan 0.000 0.452 71 A N -0.516 122.328 122.820 0.041 0.000 1.908 71 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 71 A C 1.683 179.186 177.584 -0.134 0.000 1.181 71 A CA 1.917 53.938 52.037 -0.027 0.000 0.627 71 A CB -0.634 18.376 19.000 0.017 0.000 0.818 71 A HN 0.727 nan 8.150 nan 0.000 0.445 72 H N -1.644 117.444 119.070 0.029 0.000 2.503 72 H HA 0.317 4.872 4.556 -0.001 0.000 0.296 72 H C 1.145 176.496 175.328 0.038 0.000 1.097 72 H CA 0.219 56.284 56.048 0.030 0.000 1.055 72 H CB 0.367 30.146 29.762 0.028 0.000 1.580 72 H HN 0.170 nan 8.280 nan 0.000 0.546 73 V N 0.165 120.145 119.914 0.110 0.000 2.794 73 V HA -0.228 3.892 4.120 -0.001 0.000 0.260 73 V C 1.106 177.251 176.094 0.085 0.000 1.103 73 V CA 2.067 64.436 62.300 0.114 0.000 1.125 73 V CB 0.006 31.872 31.823 0.072 0.000 0.702 73 V HN 0.582 nan 8.190 nan 0.000 0.494 74 D N -0.761 119.678 120.400 0.064 0.000 2.354 74 D HA 0.040 4.679 4.640 -0.001 0.000 0.209 74 D C 0.632 176.964 176.300 0.052 0.000 1.015 74 D CA 0.648 54.677 54.000 0.047 0.000 0.867 74 D CB 0.374 41.191 40.800 0.028 0.000 0.933 74 D HN 0.505 nan 8.370 nan 0.000 0.520 75 D N -0.101 120.346 120.400 0.078 0.000 2.952 75 D HA 0.154 4.793 4.640 -0.001 0.000 0.373 75 D C 1.371 177.710 176.300 0.065 0.000 1.360 75 D CA -0.115 53.928 54.000 0.071 0.000 0.788 75 D CB 0.036 40.891 40.800 0.092 0.000 1.192 75 D HN -0.133 nan 8.370 nan 0.000 0.462 76 M N 0.051 119.681 119.600 0.050 0.000 2.108 76 M HA -0.051 4.429 4.480 -0.001 0.000 0.261 76 M C -0.820 175.470 176.300 -0.016 0.000 1.066 76 M CA 1.738 57.050 55.300 0.020 0.000 1.107 76 M CB -0.946 31.654 32.600 -0.000 0.000 1.356 76 M HN 0.079 nan 8.290 nan 0.000 0.406 77 P HA -0.136 nan 4.420 nan 0.000 0.216 77 P C 0.818 178.106 177.300 -0.020 0.000 1.150 77 P CA 1.269 64.353 63.100 -0.027 0.000 0.837 77 P CB -0.187 31.501 31.700 -0.021 0.000 0.786 78 N N -1.023 117.669 118.700 -0.013 0.000 2.290 78 N HA 0.001 4.741 4.740 -0.001 0.000 0.179 78 N C 1.709 177.193 175.510 -0.044 0.000 1.016 78 N CA 1.059 54.099 53.050 -0.016 0.000 0.871 78 N CB -0.446 38.039 38.487 -0.002 0.000 0.987 78 N HN 0.010 nan 8.380 nan 0.000 0.431 79 A N 1.168 123.949 122.820 -0.067 0.000 1.940 79 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 79 A C 1.880 179.401 177.584 -0.105 0.000 1.176 79 A CA 1.076 53.020 52.037 -0.155 0.000 0.631 79 A CB -0.445 18.447 19.000 -0.179 0.000 0.814 79 A HN 0.228 nan 8.150 nan 0.000 0.446 80 L N -0.780 120.408 121.223 -0.058 0.000 2.741 80 L HA 0.132 4.471 4.340 -0.001 0.000 0.237 80 L C 2.132 178.993 176.870 -0.015 0.000 1.178 80 L CA 0.299 55.117 54.840 -0.036 0.000 0.973 80 L CB 0.127 42.157 42.059 -0.049 0.000 1.255 80 L HN 0.389 nan 8.230 nan 0.000 0.498 81 S N 0.945 116.635 115.700 -0.016 0.000 2.370 81 S HA -0.241 4.229 4.470 -0.001 0.000 0.226 81 S C 2.208 176.822 174.600 0.023 0.000 1.033 81 S CA 1.776 59.977 58.200 0.001 0.000 1.011 81 S CB 0.127 63.328 63.200 0.001 0.000 0.852 81 S HN 0.545 nan 8.310 nan 0.000 0.457 82 A N 1.081 123.917 122.820 0.027 0.000 1.933 82 A HA 0.062 4.381 4.320 -0.001 0.000 0.218 82 A C 2.207 179.839 177.584 0.080 0.000 1.175 82 A CA 1.291 53.357 52.037 0.048 0.000 0.628 82 A CB -0.675 18.350 19.000 0.042 0.000 0.814 82 A HN 0.570 nan 8.150 nan 0.000 0.444 83 L N 0.214 121.495 121.223 0.097 0.000 2.056 83 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 83 L C 3.081 180.097 176.870 0.244 0.000 1.078 83 L CA 1.643 56.600 54.840 0.195 0.000 0.749 83 L CB -0.486 41.667 42.059 0.157 0.000 0.901 83 L HN 0.631 nan 8.230 nan 0.000 0.433 84 S N -1.153 114.604 115.700 0.095 0.000 2.402 84 S HA -0.182 4.287 4.470 -0.001 0.000 0.229 84 S C 1.573 176.182 174.600 0.015 0.000 1.021 84 S CA 1.179 59.411 58.200 0.053 0.000 0.974 84 S CB -0.332 62.858 63.200 -0.016 0.000 0.800 84 S HN 0.350 nan 8.310 nan 0.000 0.484 85 D N 1.510 121.913 120.400 0.006 0.000 2.097 85 D HA -0.015 4.625 4.640 -0.001 0.000 0.197 85 D C 1.918 178.175 176.300 -0.071 0.000 0.984 85 D CA 1.027 54.994 54.000 -0.055 0.000 0.826 85 D CB -0.513 40.341 40.800 0.090 0.000 0.973 85 D HN 0.402 nan 8.370 nan 0.000 0.460 86 L N 0.324 121.567 121.223 0.034 0.000 2.083 86 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 86 L C 1.963 178.797 176.870 -0.061 0.000 1.083 86 L CA 1.881 56.725 54.840 0.007 0.000 0.752 86 L CB -0.425 41.652 42.059 0.030 0.000 0.899 86 L HN 0.019 nan 8.230 nan 0.000 0.433 87 H N -0.919 118.149 119.070 -0.004 0.000 2.363 87 H HA 0.109 4.665 4.556 -0.001 0.000 0.301 87 H C 2.184 177.411 175.328 -0.168 0.000 1.074 87 H CA 1.442 57.526 56.048 0.060 0.000 1.354 87 H CB -0.234 29.684 29.762 0.260 0.000 1.397 87 H HN 0.473 nan 8.280 nan 0.000 0.516 88 A N -0.078 122.588 122.820 -0.256 0.000 1.930 88 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 88 A C 1.378 178.602 177.584 -0.600 0.000 1.175 88 A CA 1.737 53.303 52.037 -0.786 0.000 0.627 88 A CB -0.409 18.186 19.000 -0.674 0.000 0.815 88 A HN 0.592 nan 8.150 nan 0.000 0.443 89 H N -2.977 115.986 119.070 -0.179 0.000 2.750 89 H HA 0.225 4.781 4.556 -0.001 0.000 0.263 89 H C 1.860 177.116 175.328 -0.120 0.000 0.964 89 H CA 0.549 56.514 56.048 -0.139 0.000 1.205 89 H CB 0.689 30.401 29.762 -0.083 0.000 1.454 89 H HN 0.222 nan 8.280 nan 0.000 0.503 90 K N 0.893 121.272 120.400 -0.036 0.000 2.363 90 K HA 0.135 4.454 4.320 -0.001 0.000 0.215 90 K C 1.757 178.292 176.600 -0.108 0.000 1.179 90 K CA 0.209 56.460 56.287 -0.059 0.000 0.856 90 K CB 0.103 32.571 32.500 -0.054 0.000 1.371 90 K HN 0.160 nan 8.250 nan 0.000 0.455 91 L N 0.925 122.060 121.223 -0.146 0.000 2.027 91 L HA 0.019 4.358 4.340 -0.001 0.000 0.206 91 L C 0.686 177.491 176.870 -0.108 0.000 1.074 91 L CA 0.957 55.699 54.840 -0.164 0.000 0.745 91 L CB -0.409 41.500 42.059 -0.251 0.000 0.898 91 L HN 0.283 nan 8.230 nan 0.000 0.433 92 R N -0.609 119.830 120.500 -0.101 0.000 3.336 92 R HA -0.136 4.204 4.340 -0.001 0.000 0.260 92 R C -0.483 175.872 176.300 0.092 0.000 1.032 92 R CA -0.180 55.865 56.100 -0.091 0.000 0.693 92 R CB -1.993 28.237 30.300 -0.117 0.000 1.134 92 R HN 0.100 nan 8.270 nan 0.000 0.433 93 V N 1.039 121.081 119.914 0.214 0.000 2.715 93 V HA -0.015 4.104 4.120 -0.001 0.000 0.299 93 V C 1.147 177.438 176.094 0.327 0.000 1.054 93 V CA 0.000 62.415 62.300 0.191 0.000 1.077 93 V CB 1.255 33.172 31.823 0.156 0.000 0.972 93 V HN 0.211 nan 8.190 nan 0.000 0.484 94 D N 5.805 126.320 120.400 0.192 0.000 2.424 94 D HA 0.085 4.725 4.640 -0.001 0.000 0.244 94 D C -1.654 174.772 176.300 0.210 0.000 1.134 94 D CA -1.290 52.823 54.000 0.188 0.000 0.881 94 D CB 1.946 42.807 40.800 0.102 0.000 1.191 94 D HN 0.269 nan 8.370 nan 0.000 0.445 95 P HA -0.165 nan 4.420 nan 0.000 0.218 95 P C 1.519 178.917 177.300 0.163 0.000 1.146 95 P CA 0.870 64.049 63.100 0.130 0.000 0.813 95 P CB 0.059 31.676 31.700 -0.138 0.000 0.778 96 V N -2.826 117.130 119.914 0.071 0.000 2.594 96 V HA -0.209 3.910 4.120 -0.001 0.000 0.253 96 V C 1.895 177.995 176.094 0.011 0.000 1.069 96 V CA 1.834 64.147 62.300 0.022 0.000 1.082 96 V CB -1.502 30.313 31.823 -0.012 0.000 0.680 96 V HN 0.077 nan 8.190 nan 0.000 0.469 97 N N 0.581 119.292 118.700 0.020 0.000 2.223 97 N HA -0.100 4.639 4.740 -0.001 0.000 0.185 97 N C 1.616 177.046 175.510 -0.133 0.000 1.016 97 N CA 1.903 54.905 53.050 -0.079 0.000 0.863 97 N CB -0.443 37.972 38.487 -0.119 0.000 0.983 97 N HN 0.614 nan 8.380 nan 0.000 0.429 98 F N 1.769 121.687 119.950 -0.054 0.000 2.171 98 F HA -0.093 4.434 4.527 -0.001 0.000 0.300 98 F C 2.315 178.075 175.800 -0.067 0.000 1.090 98 F CA 1.071 59.033 58.000 -0.064 0.000 1.293 98 F CB -0.065 38.871 39.000 -0.106 0.000 1.013 98 F HN -0.041 nan 8.300 nan 0.000 0.486 99 K N 0.146 120.593 120.400 0.077 0.000 2.148 99 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 99 K C 1.940 178.517 176.600 -0.039 0.000 1.050 99 K CA 1.042 57.334 56.287 0.009 0.000 0.942 99 K CB -0.271 32.204 32.500 -0.041 0.000 0.724 99 K HN 0.304 nan 8.250 nan 0.000 0.446 100 L N 0.384 121.530 121.223 -0.127 0.000 2.072 100 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 100 L C 2.344 179.209 176.870 -0.007 0.000 1.079 100 L CA 0.480 55.187 54.840 -0.223 0.000 0.752 100 L CB -0.409 41.395 42.059 -0.426 0.000 0.906 100 L HN 0.142 nan 8.230 nan 0.000 0.436 101 L N -0.658 120.550 121.223 -0.026 0.000 2.109 101 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 101 L C 2.530 179.423 176.870 0.038 0.000 1.086 101 L CA 1.600 56.433 54.840 -0.012 0.000 0.760 101 L CB -0.478 41.539 42.059 -0.070 0.000 0.910 101 L HN 0.064 nan 8.230 nan 0.000 0.437 102 S N -1.013 114.723 115.700 0.060 0.000 2.356 102 S HA -0.286 4.184 4.470 -0.001 0.000 0.223 102 S C 1.953 176.631 174.600 0.131 0.000 1.032 102 S CA 1.521 59.775 58.200 0.090 0.000 1.005 102 S CB -0.698 62.554 63.200 0.086 0.000 0.867 102 S HN 0.785 nan 8.310 nan 0.000 0.449 103 H N 0.555 119.664 119.070 0.064 0.000 2.387 103 H HA -0.094 4.462 4.556 -0.001 0.000 0.299 103 H C 2.031 177.419 175.328 0.099 0.000 1.099 103 H CA 1.777 57.884 56.048 0.098 0.000 1.315 103 H CB -0.711 29.119 29.762 0.112 0.000 1.380 103 H HN 0.376 nan 8.280 nan 0.000 0.513 104 C N -0.188 119.112 119.300 -0.001 0.000 2.450 104 C HA 0.010 4.470 4.460 -0.001 0.000 0.279 104 C C 2.941 177.874 174.990 -0.095 0.000 1.335 104 C CA 0.576 59.535 59.018 -0.098 0.000 1.749 104 C CB -1.067 26.683 27.740 0.016 0.000 1.963 104 C HN 0.571 nan 8.230 nan 0.000 0.501 105 L N 0.177 121.392 121.223 -0.013 0.000 2.046 105 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 105 L C 2.574 179.451 176.870 0.012 0.000 1.077 105 L CA 1.404 56.269 54.840 0.041 0.000 0.747 105 L CB -0.460 41.672 42.059 0.121 0.000 0.896 105 L HN 0.383 nan 8.230 nan 0.000 0.432 106 L N -1.180 120.045 121.223 0.004 0.000 2.017 106 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 106 L C 2.538 179.261 176.870 -0.245 0.000 1.073 106 L CA 1.067 55.897 54.840 -0.016 0.000 0.745 106 L CB -0.588 41.518 42.059 0.078 0.000 0.894 106 L HN 0.097 nan 8.230 nan 0.000 0.432 107 V N -0.357 119.375 119.914 -0.303 0.000 2.332 107 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 107 V C 2.568 178.465 176.094 -0.328 0.000 1.055 107 V CA 2.430 64.518 62.300 -0.353 0.000 1.038 107 V CB -0.902 30.705 31.823 -0.359 0.000 0.651 107 V HN 0.504 nan 8.190 nan 0.000 0.450 108 T N 0.453 114.863 114.554 -0.239 0.000 2.708 108 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 108 T C 1.888 176.420 174.700 -0.280 0.000 1.037 108 T CA 1.686 63.663 62.100 -0.206 0.000 1.146 108 T CB -0.337 68.453 68.868 -0.130 0.000 0.865 108 T HN 0.307 nan 8.240 nan 0.000 0.435 109 L N 0.868 121.928 121.223 -0.272 0.000 1.989 109 L HA -0.149 4.191 4.340 -0.001 0.000 0.211 109 L C 3.105 179.694 176.870 -0.468 0.000 1.071 109 L CA 1.446 56.122 54.840 -0.273 0.000 0.749 109 L CB -0.797 41.236 42.059 -0.044 0.000 0.890 109 L HN 0.248 nan 8.230 nan 0.000 0.431 110 A N 0.013 122.310 122.820 -0.871 0.000 1.908 110 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 110 A C 2.454 179.705 177.584 -0.554 0.000 1.181 110 A CA 1.899 53.251 52.037 -1.142 0.000 0.627 110 A CB -0.751 17.415 19.000 -1.390 0.000 0.818 110 A HN 0.438 nan 8.150 nan 0.000 0.445 111 A N -2.161 120.376 122.820 -0.473 0.000 2.119 111 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 111 A C 1.887 179.140 177.584 -0.552 0.000 1.153 111 A CA 1.347 53.112 52.037 -0.454 0.000 0.692 111 A CB -0.581 18.141 19.000 -0.463 0.000 0.799 111 A HN 0.689 nan 8.150 nan 0.000 0.458 112 H N -1.592 117.260 119.070 -0.365 0.000 2.729 112 H HA 0.311 4.867 4.556 -0.001 0.000 0.263 112 H C -0.090 175.123 175.328 -0.191 0.000 0.961 112 H CA 0.296 56.152 56.048 -0.319 0.000 1.217 112 H CB 0.438 29.856 29.762 -0.575 0.000 1.447 112 H HN 0.295 nan 8.280 nan 0.000 0.496 113 L N 2.459 123.634 121.223 -0.079 0.000 2.599 113 L HA 0.223 4.563 4.340 -0.001 0.000 0.241 113 L C -1.851 175.029 176.870 0.018 0.000 1.207 113 L CA -1.500 53.339 54.840 -0.002 0.000 0.987 113 L CB 1.380 43.473 42.059 0.057 0.000 1.318 113 L HN -0.106 nan 8.230 nan 0.000 0.458 114 P HA -0.239 nan 4.420 nan 0.000 0.214 114 P C 1.589 178.925 177.300 0.061 0.000 1.169 114 P CA 1.687 64.794 63.100 0.010 0.000 0.908 114 P CB 0.434 32.127 31.700 -0.012 0.000 0.791 115 A N -0.607 122.243 122.820 0.050 0.000 1.929 115 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 115 A C 1.970 179.600 177.584 0.076 0.000 1.176 115 A CA 1.583 53.653 52.037 0.054 0.000 0.628 115 A CB -1.078 17.943 19.000 0.036 0.000 0.816 115 A HN 0.147 nan 8.150 nan 0.000 0.444 116 E N -1.491 118.767 120.200 0.096 0.000 2.435 116 E HA 0.091 4.441 4.350 -0.001 0.000 0.195 116 E C 0.103 176.797 176.600 0.156 0.000 1.029 116 E CA -0.004 56.460 56.400 0.107 0.000 0.865 116 E CB -0.087 29.672 29.700 0.099 0.000 0.833 116 E HN 0.521 nan 8.360 nan 0.000 0.510 117 F N 2.525 122.484 119.950 0.016 0.000 2.606 117 F HA 0.130 4.657 4.527 -0.001 0.000 0.347 117 F C 0.317 176.144 175.800 0.045 0.000 1.207 117 F CA -0.567 57.446 58.000 0.021 0.000 1.306 117 F CB -0.572 38.416 39.000 -0.019 0.000 1.657 117 F HN -0.187 nan 8.300 nan 0.000 0.606 118 T N 0.340 114.841 114.554 -0.088 0.000 2.788 118 T HA 0.279 4.629 4.350 -0.001 0.000 0.280 118 T C -1.608 172.987 174.700 -0.175 0.000 0.984 118 T CA -1.644 60.408 62.100 -0.079 0.000 0.972 118 T CB 1.080 69.926 68.868 -0.037 0.000 1.039 118 T HN 0.060 nan 8.240 nan 0.000 0.530 119 P HA -0.037 nan 4.420 nan 0.000 0.216 119 P C 1.566 178.785 177.300 -0.134 0.000 1.150 119 P CA 1.424 64.457 63.100 -0.111 0.000 0.837 119 P CB -0.304 31.354 31.700 -0.070 0.000 0.786 120 A N -0.809 121.954 122.820 -0.096 0.000 1.897 120 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 120 A C 2.306 179.847 177.584 -0.072 0.000 1.181 120 A CA 1.584 53.577 52.037 -0.073 0.000 0.620 120 A CB -1.550 17.423 19.000 -0.045 0.000 0.821 120 A HN 0.023 nan 8.150 nan 0.000 0.443 121 V N -0.380 119.480 119.914 -0.091 0.000 2.358 121 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 121 V C 2.407 178.441 176.094 -0.100 0.000 1.047 121 V CA 2.175 64.430 62.300 -0.076 0.000 1.035 121 V CB -1.092 30.691 31.823 -0.067 0.000 0.658 121 V HN 0.850 nan 8.190 nan 0.000 0.452 122 H N 0.327 119.124 119.070 -0.455 0.000 2.352 122 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 122 H C 2.231 177.470 175.328 -0.149 0.000 1.097 122 H CA 1.475 57.220 56.048 -0.506 0.000 1.311 122 H CB 0.122 29.415 29.762 -0.781 0.000 1.377 122 H HN 0.426 nan 8.280 nan 0.000 0.504 123 A N -0.014 122.766 122.820 -0.068 0.000 1.930 123 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 123 A C 2.565 180.164 177.584 0.025 0.000 1.175 123 A CA 1.605 53.604 52.037 -0.064 0.000 0.627 123 A CB -0.560 18.380 19.000 -0.100 0.000 0.815 123 A HN 0.485 nan 8.150 nan 0.000 0.443 124 S N -0.150 115.568 115.700 0.030 0.000 2.387 124 S HA -0.012 4.458 4.470 -0.001 0.000 0.226 124 S C 1.775 176.452 174.600 0.129 0.000 1.026 124 S CA 1.176 59.412 58.200 0.060 0.000 0.972 124 S CB -0.368 62.850 63.200 0.030 0.000 0.814 124 S HN 0.497 nan 8.310 nan 0.000 0.477 125 L N 1.110 122.424 121.223 0.152 0.000 2.093 125 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 125 L C 2.338 179.371 176.870 0.271 0.000 1.085 125 L CA 1.204 56.191 54.840 0.244 0.000 0.755 125 L CB -0.463 41.755 42.059 0.265 0.000 0.904 125 L HN 0.241 nan 8.230 nan 0.000 0.435 126 D N 0.253 120.787 120.400 0.224 0.000 2.117 126 D HA -0.177 4.463 4.640 -0.001 0.000 0.198 126 D C 2.158 178.534 176.300 0.126 0.000 0.982 126 D CA 1.306 55.418 54.000 0.188 0.000 0.828 126 D CB 0.192 41.100 40.800 0.180 0.000 0.967 126 D HN 0.087 nan 8.370 nan 0.000 0.464 127 K N -0.836 119.632 120.400 0.113 0.000 2.097 127 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 127 K C 2.023 178.679 176.600 0.094 0.000 1.049 127 K CA 0.806 57.140 56.287 0.079 0.000 0.933 127 K CB -0.295 32.245 32.500 0.067 0.000 0.717 127 K HN 0.188 nan 8.250 nan 0.000 0.442 128 F N 1.842 121.796 119.950 0.008 0.000 2.075 128 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 128 F C 1.693 177.480 175.800 -0.022 0.000 1.113 128 F CA 1.397 59.389 58.000 -0.013 0.000 1.218 128 F CB -0.314 38.677 39.000 -0.016 0.000 0.984 128 F HN -0.133 nan 8.300 nan 0.000 0.472 129 L N -0.027 121.114 121.223 -0.137 0.000 2.141 129 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 129 L C 2.756 179.520 176.870 -0.176 0.000 1.094 129 L CA 0.972 55.673 54.840 -0.233 0.000 0.763 129 L CB -1.132 40.932 42.059 0.007 0.000 0.908 129 L HN 0.291 nan 8.230 nan 0.000 0.437 130 A N -0.545 122.218 122.820 -0.094 0.000 1.898 130 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 130 A C 2.515 180.012 177.584 -0.145 0.000 1.181 130 A CA 1.949 53.934 52.037 -0.086 0.000 0.620 130 A CB -0.530 18.447 19.000 -0.039 0.000 0.819 130 A HN 0.361 nan 8.150 nan 0.000 0.442 131 S N -0.244 115.358 115.700 -0.164 0.000 2.356 131 S HA -0.137 4.333 4.470 -0.001 0.000 0.223 131 S C 1.902 176.354 174.600 -0.247 0.000 1.032 131 S CA 1.418 59.513 58.200 -0.175 0.000 1.005 131 S CB -0.571 62.551 63.200 -0.130 0.000 0.867 131 S HN 0.337 nan 8.310 nan 0.000 0.449 132 V N 1.881 121.569 119.914 -0.377 0.000 2.287 132 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 132 V C 2.494 178.417 176.094 -0.285 0.000 1.053 132 V CA 2.042 64.125 62.300 -0.361 0.000 1.027 132 V CB -1.044 30.489 31.823 -0.484 0.000 0.646 132 V HN 0.432 nan 8.190 nan 0.000 0.447 133 S N -0.323 115.225 115.700 -0.254 0.000 2.359 133 S HA -0.241 4.229 4.470 -0.001 0.000 0.224 133 S C 2.084 176.413 174.600 -0.451 0.000 1.035 133 S CA 2.113 60.118 58.200 -0.323 0.000 1.018 133 S CB -0.547 62.551 63.200 -0.169 0.000 0.876 133 S HN 0.702 nan 8.310 nan 0.000 0.448 134 T N 2.004 116.375 114.554 -0.304 0.000 2.759 134 T HA -0.076 4.274 4.350 -0.001 0.000 0.269 134 T C 1.897 176.439 174.700 -0.263 0.000 1.042 134 T CA 1.260 63.199 62.100 -0.269 0.000 1.140 134 T CB -0.411 68.350 68.868 -0.179 0.000 0.864 134 T HN 0.186 nan 8.240 nan 0.000 0.455 135 V N 1.401 121.172 119.914 -0.239 0.000 2.307 135 V HA -0.069 4.050 4.120 -0.001 0.000 0.245 135 V C 2.449 178.405 176.094 -0.230 0.000 1.045 135 V CA 1.368 63.552 62.300 -0.192 0.000 1.024 135 V CB -0.617 31.115 31.823 -0.151 0.000 0.651 135 V HN 0.454 nan 8.190 nan 0.000 0.449 136 L N 0.738 121.763 121.223 -0.331 0.000 2.265 136 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 136 L C 2.236 178.864 176.870 -0.403 0.000 1.117 136 L CA 1.866 56.484 54.840 -0.370 0.000 0.782 136 L CB -0.767 41.011 42.059 -0.467 0.000 0.914 136 L HN 0.600 nan 8.230 nan 0.000 0.441 137 T N -5.503 108.719 114.554 -0.554 0.000 3.092 137 T HA 0.038 4.388 4.350 -0.001 0.000 0.258 137 T C 1.741 176.280 174.700 -0.269 0.000 1.031 137 T CA 0.379 62.109 62.100 -0.617 0.000 0.925 137 T CB 0.160 68.467 68.868 -0.935 0.000 1.036 137 T HN 0.306 nan 8.240 nan 0.000 0.544 138 S N 2.179 117.781 115.700 -0.163 0.000 2.419 138 S HA -0.015 4.454 4.470 -0.001 0.000 0.233 138 S C 1.565 176.164 174.600 -0.003 0.000 1.016 138 S CA 0.388 58.537 58.200 -0.086 0.000 0.974 138 S CB -0.452 62.699 63.200 -0.082 0.000 0.786 138 S HN 0.582 nan 8.310 nan 0.000 0.492 139 K N -0.366 120.063 120.400 0.048 0.000 2.399 139 K HA 0.284 4.604 4.320 -0.001 0.000 0.204 139 K C 0.500 177.154 176.600 0.090 0.000 1.023 139 K CA -0.226 56.091 56.287 0.049 0.000 1.127 139 K CB -0.048 32.439 32.500 -0.021 0.000 0.856 139 K HN 0.409 nan 8.250 nan 0.000 0.514 140 Y N 2.011 122.262 120.300 -0.082 0.000 2.274 140 Y HA -0.233 4.316 4.550 -0.000 0.000 0.290 140 Y C 1.176 177.079 175.900 0.005 0.000 1.145 140 Y CA 0.793 58.864 58.100 -0.047 0.000 1.203 140 Y CB 0.274 38.706 38.460 -0.046 0.000 0.984 140 Y HN 0.151 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.587 120.500 0.145 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.154 56.100 0.091 0.000 0.921 141 R CB 0.000 30.348 30.300 0.079 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535