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 1xxt_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 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 2.997 124.239 121.223 0.032 0.000 2.319 2 L HA 0.546 4.884 4.340 -0.002 0.000 0.280 2 L C 0.941 177.826 176.870 0.025 0.000 1.099 2 L CA 0.135 55.000 54.840 0.043 0.000 0.828 2 L CB 1.473 43.577 42.059 0.075 0.000 1.150 2 L HN 0.972 nan 8.230 nan 0.000 0.442 3 S N 2.909 118.620 115.700 0.018 0.000 2.669 3 S HA 0.380 4.849 4.470 -0.002 0.000 0.270 3 S C -1.904 172.700 174.600 0.007 0.000 1.225 3 S CA -1.236 56.970 58.200 0.009 0.000 0.991 3 S CB 1.291 64.493 63.200 0.004 0.000 0.987 3 S HN 0.370 nan 8.310 nan 0.000 0.552 4 P HA -0.080 nan 4.420 nan 0.000 0.216 4 P C 1.624 178.921 177.300 -0.005 0.000 1.153 4 P CA 2.060 65.159 63.100 -0.001 0.000 0.858 4 P CB -0.300 31.399 31.700 -0.002 0.000 0.789 5 A N 0.021 122.838 122.820 -0.004 0.000 1.865 5 A HA -0.261 4.057 4.320 -0.002 0.000 0.217 5 A C 2.091 179.670 177.584 -0.009 0.000 1.191 5 A CA 2.273 54.306 52.037 -0.007 0.000 0.623 5 A CB -1.576 17.420 19.000 -0.007 0.000 0.826 5 A HN 0.103 nan 8.150 nan 0.000 0.444 6 D N -0.220 120.178 120.400 -0.003 0.000 2.116 6 D HA -0.162 4.477 4.640 -0.002 0.000 0.193 6 D C 1.954 178.243 176.300 -0.019 0.000 0.998 6 D CA 1.642 55.643 54.000 0.001 0.000 0.836 6 D CB -0.297 40.517 40.800 0.024 0.000 0.951 6 D HN 0.543 nan 8.370 nan 0.000 0.449 7 K N -0.031 120.359 120.400 -0.017 0.000 2.057 7 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 7 K C 2.215 178.785 176.600 -0.050 0.000 1.049 7 K CA 1.238 57.501 56.287 -0.039 0.000 0.931 7 K CB -0.221 32.268 32.500 -0.020 0.000 0.714 7 K HN 0.067 nan 8.250 nan 0.000 0.440 8 T N 1.214 115.751 114.554 -0.029 0.000 2.746 8 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 8 T C 1.520 176.206 174.700 -0.023 0.000 1.039 8 T CA 1.479 63.566 62.100 -0.023 0.000 1.142 8 T CB -0.353 68.507 68.868 -0.014 0.000 0.866 8 T HN 0.341 nan 8.240 nan 0.000 0.444 9 N N 0.452 119.137 118.700 -0.024 0.000 2.084 9 N HA -0.091 4.648 4.740 -0.002 0.000 0.190 9 N C 1.855 177.352 175.510 -0.021 0.000 1.030 9 N CA 0.970 54.010 53.050 -0.017 0.000 0.849 9 N CB -0.200 38.278 38.487 -0.015 0.000 1.012 9 N HN 0.127 nan 8.380 nan 0.000 0.423 10 V N 1.753 121.621 119.914 -0.076 0.000 2.358 10 V HA -0.185 3.934 4.120 -0.002 0.000 0.246 10 V C 2.074 178.111 176.094 -0.095 0.000 1.047 10 V CA 1.519 63.720 62.300 -0.165 0.000 1.035 10 V CB -0.350 31.201 31.823 -0.455 0.000 0.658 10 V HN 0.272 nan 8.190 nan 0.000 0.452 11 K N 0.214 120.567 120.400 -0.078 0.000 2.097 11 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 11 K C 2.294 178.920 176.600 0.044 0.000 1.050 11 K CA 1.385 57.665 56.287 -0.012 0.000 0.938 11 K CB -0.350 32.133 32.500 -0.027 0.000 0.718 11 K HN 0.477 nan 8.250 nan 0.000 0.442 12 A N 1.818 124.653 122.820 0.025 0.000 1.841 12 A HA -0.100 4.219 4.320 -0.002 0.000 0.214 12 A C 2.446 180.063 177.584 0.056 0.000 1.195 12 A CA 1.904 53.960 52.037 0.033 0.000 0.611 12 A CB -0.801 18.210 19.000 0.018 0.000 0.835 12 A HN 0.307 nan 8.150 nan 0.000 0.443 13 A N -1.776 121.091 122.820 0.078 0.000 1.902 13 A HA -0.193 4.125 4.320 -0.002 0.000 0.217 13 A C 2.156 179.813 177.584 0.122 0.000 1.181 13 A CA 1.388 53.492 52.037 0.111 0.000 0.623 13 A CB -0.926 18.166 19.000 0.153 0.000 0.818 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.789 122.081 121.300 -0.014 0.000 2.374 14 W HA -0.126 4.534 4.660 -0.001 0.000 0.288 14 W C 2.100 178.618 176.519 -0.002 0.000 1.218 14 W CA 1.384 58.723 57.345 -0.009 0.000 1.245 14 W CB -0.404 29.017 29.460 -0.066 0.000 1.126 14 W HN 0.409 nan 8.180 nan 0.000 0.545 15 G N 1.030 109.882 108.800 0.085 0.000 2.440 15 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 15 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 15 G C 1.578 176.445 174.900 -0.054 0.000 1.154 15 G CA 0.907 46.018 45.100 0.019 0.000 0.767 15 G HN 0.049 nan 8.290 nan 0.000 0.552 16 K N 0.351 120.722 120.400 -0.048 0.000 2.148 16 K HA 0.048 4.367 4.320 -0.002 0.000 0.204 16 K C 2.624 179.160 176.600 -0.107 0.000 1.050 16 K CA 0.481 56.739 56.287 -0.049 0.000 0.942 16 K CB -0.751 31.745 32.500 -0.007 0.000 0.724 16 K HN 0.306 nan 8.250 nan 0.000 0.446 17 V N 0.707 120.478 119.914 -0.237 0.000 2.287 17 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 17 V C 1.879 177.754 176.094 -0.366 0.000 1.053 17 V CA 1.805 63.867 62.300 -0.396 0.000 1.027 17 V CB -1.317 29.977 31.823 -0.883 0.000 0.646 17 V HN 0.563 nan 8.190 nan 0.000 0.447 18 G N 0.278 108.878 108.800 -0.332 0.000 2.672 18 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.324 18 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.324 18 G C 1.066 175.817 174.900 -0.248 0.000 1.286 18 G CA 0.848 45.826 45.100 -0.204 0.000 1.004 18 G HN 1.261 nan 8.290 nan 0.000 0.548 19 A N -0.820 121.863 122.820 -0.229 0.000 2.239 19 A HA 0.219 4.538 4.320 -0.002 0.000 0.209 19 A C 1.672 178.939 177.584 -0.527 0.000 1.171 19 A CA 1.795 53.640 52.037 -0.320 0.000 0.768 19 A CB -0.444 18.369 19.000 -0.311 0.000 0.790 19 A HN 0.701 nan 8.150 nan 0.000 0.478 20 H N -1.433 117.330 119.070 -0.512 0.000 2.575 20 H HA 0.247 4.802 4.556 -0.002 0.000 0.267 20 H C 2.337 177.089 175.328 -0.961 0.000 0.966 20 H CA 0.605 56.159 56.048 -0.822 0.000 1.165 20 H CB 0.101 29.091 29.762 -1.286 0.000 1.433 20 H HN 0.547 nan 8.280 nan 0.000 0.544 21 A N 1.332 123.798 122.820 -0.591 0.000 1.915 21 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 21 A C 2.719 180.204 177.584 -0.165 0.000 1.198 21 A CA 2.017 53.825 52.037 -0.382 0.000 0.647 21 A CB -1.292 17.594 19.000 -0.189 0.000 0.825 21 A HN 0.470 nan 8.150 nan 0.000 0.456 22 G N -0.244 108.467 108.800 -0.148 0.000 2.491 22 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.218 22 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.218 22 G C 1.503 176.375 174.900 -0.047 0.000 1.180 22 G CA 1.370 46.429 45.100 -0.068 0.000 0.774 22 G HN 0.818 nan 8.290 nan 0.000 0.562 23 E N -0.442 119.701 120.200 -0.094 0.000 2.110 23 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 23 E C 2.125 178.803 176.600 0.129 0.000 0.988 23 E CA 0.859 57.260 56.400 0.002 0.000 0.804 23 E CB -0.540 29.164 29.700 0.007 0.000 0.745 23 E HN 0.732 nan 8.360 nan 0.000 0.458 24 Y N 0.406 120.634 120.300 -0.119 0.000 2.242 24 Y HA -0.044 4.504 4.550 -0.002 0.000 0.291 24 Y C 2.692 178.566 175.900 -0.043 0.000 1.137 24 Y CA 0.128 58.144 58.100 -0.140 0.000 1.181 24 Y CB -0.165 38.157 38.460 -0.229 0.000 0.989 24 Y HN 0.249 nan 8.280 nan 0.000 0.527 25 G N 0.273 109.158 108.800 0.141 0.000 2.421 25 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.216 25 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.216 25 G C 1.855 176.786 174.900 0.051 0.000 1.171 25 G CA 0.955 46.115 45.100 0.099 0.000 0.775 25 G HN 0.429 nan 8.290 nan 0.000 0.543 26 A N 0.617 123.468 122.820 0.051 0.000 1.902 26 A HA -0.048 4.271 4.320 -0.002 0.000 0.217 26 A C 2.162 179.763 177.584 0.027 0.000 1.181 26 A CA 2.058 54.119 52.037 0.041 0.000 0.623 26 A CB -0.477 18.544 19.000 0.035 0.000 0.818 26 A HN 0.487 nan 8.150 nan 0.000 0.443 27 E N -0.188 120.040 120.200 0.047 0.000 2.077 27 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 27 E C 2.143 178.741 176.600 -0.003 0.000 0.989 27 E CA 0.964 57.388 56.400 0.040 0.000 0.800 27 E CB -0.250 29.497 29.700 0.078 0.000 0.746 27 E HN 0.533 nan 8.360 nan 0.000 0.452 28 A N 1.040 123.856 122.820 -0.007 0.000 1.933 28 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 28 A C 2.180 179.691 177.584 -0.122 0.000 1.175 28 A CA 1.091 53.102 52.037 -0.043 0.000 0.628 28 A CB -0.598 18.398 19.000 -0.008 0.000 0.814 28 A HN 0.294 nan 8.150 nan 0.000 0.444 29 L N -1.150 119.976 121.223 -0.163 0.000 1.994 29 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 29 L C 2.669 179.245 176.870 -0.491 0.000 1.071 29 L CA 1.904 56.489 54.840 -0.425 0.000 0.745 29 L CB -0.577 41.314 42.059 -0.280 0.000 0.892 29 L HN 0.531 nan 8.230 nan 0.000 0.431 30 E N 0.245 120.364 120.200 -0.136 0.000 2.058 30 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 30 E C 2.351 178.951 176.600 0.001 0.000 0.997 30 E CA 1.363 57.781 56.400 0.030 0.000 0.801 30 E CB 0.088 29.833 29.700 0.075 0.000 0.746 30 E HN 0.308 nan 8.360 nan 0.000 0.450 31 R N -0.106 120.370 120.500 -0.040 0.000 2.105 31 R HA -0.145 4.194 4.340 -0.002 0.000 0.239 31 R C 2.529 178.814 176.300 -0.024 0.000 1.135 31 R CA 1.687 57.769 56.100 -0.031 0.000 0.967 31 R CB -0.348 29.927 30.300 -0.041 0.000 0.861 31 R HN 0.349 nan 8.270 nan 0.000 0.442 32 M N 0.069 119.627 119.600 -0.070 0.000 2.132 32 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 32 M C 1.263 177.615 176.300 0.087 0.000 1.065 32 M CA 1.705 57.025 55.300 0.033 0.000 1.122 32 M CB 0.024 32.537 32.600 -0.144 0.000 1.365 32 M HN 0.014 nan 8.290 nan 0.000 0.411 33 F N 0.762 120.759 119.950 0.078 0.000 2.134 33 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 33 F C 2.088 177.908 175.800 0.034 0.000 1.097 33 F CA 1.174 59.206 58.000 0.054 0.000 1.264 33 F CB -1.111 37.894 39.000 0.007 0.000 1.001 33 F HN 0.147 nan 8.300 nan 0.000 0.479 34 L N -1.338 119.984 121.223 0.165 0.000 2.095 34 L HA -0.129 4.210 4.340 -0.002 0.000 0.204 34 L C 2.305 179.144 176.870 -0.051 0.000 1.080 34 L CA 1.241 56.115 54.840 0.057 0.000 0.759 34 L CB -0.782 41.297 42.059 0.033 0.000 0.914 34 L HN 0.022 nan 8.230 nan 0.000 0.439 35 S N -0.892 114.701 115.700 -0.177 0.000 2.425 35 S HA 0.080 4.549 4.470 -0.002 0.000 0.225 35 S C 0.425 174.624 174.600 -0.669 0.000 1.024 35 S CA 0.633 58.518 58.200 -0.525 0.000 0.951 35 S CB 0.071 62.760 63.200 -0.851 0.000 0.796 35 S HN 0.211 nan 8.310 nan 0.000 0.498 36 F N 0.804 120.813 119.950 0.098 0.000 2.660 36 F HA 0.386 4.912 4.527 -0.001 0.000 0.352 36 F C -2.394 173.497 175.800 0.153 0.000 1.257 36 F CA -2.116 55.948 58.000 0.107 0.000 1.200 36 F CB 1.311 40.367 39.000 0.094 0.000 1.473 36 F HN -0.063 nan 8.300 nan 0.000 0.561 37 P HA -0.172 nan 4.420 nan 0.000 0.221 37 P C 1.843 179.267 177.300 0.208 0.000 1.145 37 P CA 1.566 64.786 63.100 0.200 0.000 0.795 37 P CB -0.089 31.681 31.700 0.116 0.000 0.775 38 T N -3.615 111.068 114.554 0.216 0.000 2.929 38 T HA -0.154 4.195 4.350 -0.002 0.000 0.271 38 T C 1.671 176.523 174.700 0.254 0.000 1.085 38 T CA 1.881 64.092 62.100 0.185 0.000 1.125 38 T CB -1.757 67.209 68.868 0.164 0.000 0.874 38 T HN 0.232 nan 8.240 nan 0.000 0.494 39 T N -0.263 114.510 114.554 0.365 0.000 3.007 39 T HA 0.079 4.428 4.350 -0.002 0.000 0.270 39 T C 1.802 176.881 174.700 0.632 0.000 1.107 39 T CA 0.552 62.965 62.100 0.522 0.000 1.118 39 T CB -0.427 68.717 68.868 0.460 0.000 0.889 39 T HN 0.435 nan 8.240 nan 0.000 0.506 40 K N 1.319 121.960 120.400 0.402 0.000 2.283 40 K HA -0.067 4.252 4.320 -0.002 0.000 0.202 40 K C 2.622 179.296 176.600 0.123 0.000 1.048 40 K CA 1.567 57.951 56.287 0.161 0.000 0.948 40 K CB -0.478 32.014 32.500 -0.014 0.000 0.742 40 K HN 0.692 nan 8.250 nan 0.000 0.458 41 T N -1.708 112.876 114.554 0.050 0.000 2.977 41 T HA -0.165 4.184 4.350 -0.002 0.000 0.271 41 T C 1.467 175.983 174.700 -0.307 0.000 1.105 41 T CA 0.976 62.976 62.100 -0.167 0.000 1.116 41 T CB -0.305 68.396 68.868 -0.279 0.000 0.878 41 T HN 0.193 nan 8.240 nan 0.000 0.509 42 Y N -0.129 120.157 120.300 -0.023 0.000 2.482 42 Y HA 0.429 4.978 4.550 -0.002 0.000 0.270 42 Y C 0.475 176.031 175.900 -0.573 0.000 1.152 42 Y CA -0.866 57.053 58.100 -0.303 0.000 1.292 42 Y CB 0.173 38.383 38.460 -0.416 0.000 1.070 42 Y HN 0.251 nan 8.280 nan 0.000 0.528 43 F N 0.182 120.109 119.950 -0.039 0.000 2.761 43 F HA 0.347 4.872 4.527 -0.002 0.000 0.367 43 F C -1.785 173.947 175.800 -0.113 0.000 1.386 43 F CA -2.215 55.611 58.000 -0.290 0.000 1.177 43 F CB 0.492 39.063 39.000 -0.714 0.000 1.092 43 F HN -0.120 nan 8.300 nan 0.000 0.517 44 P HA -0.192 nan 4.420 nan 0.000 0.222 44 P C 1.108 178.542 177.300 0.223 0.000 1.147 44 P CA 1.610 64.795 63.100 0.142 0.000 0.790 44 P CB -0.151 31.589 31.700 0.068 0.000 0.780 45 H N -3.081 116.056 119.070 0.111 0.000 2.539 45 H HA 0.216 4.771 4.556 -0.002 0.000 0.267 45 H C 0.047 175.604 175.328 0.380 0.000 0.982 45 H CA -0.683 55.483 56.048 0.197 0.000 1.146 45 H CB -0.843 29.029 29.762 0.184 0.000 1.382 45 H HN 0.009 nan 8.280 nan 0.000 0.577 46 F N 1.964 121.779 119.950 -0.225 0.000 2.425 46 F HA 0.236 4.762 4.527 -0.002 0.000 0.331 46 F C 0.370 176.100 175.800 -0.116 0.000 1.085 46 F CA -1.935 55.943 58.000 -0.203 0.000 1.028 46 F CB 1.419 40.283 39.000 -0.227 0.000 1.177 46 F HN -0.014 nan 8.300 nan 0.000 0.487 47 D N 2.862 123.274 120.400 0.020 0.000 2.336 47 D HA 0.176 4.815 4.640 -0.002 0.000 0.249 47 D C 0.168 176.471 176.300 0.004 0.000 1.213 47 D CA 0.170 54.165 54.000 -0.008 0.000 0.870 47 D CB 0.409 41.181 40.800 -0.046 0.000 1.076 47 D HN 0.491 nan 8.370 nan 0.000 0.483 48 L N 2.879 124.095 121.223 -0.012 0.000 2.685 48 L HA 0.110 4.449 4.340 -0.002 0.000 0.233 48 L C 0.986 177.863 176.870 0.011 0.000 1.173 48 L CA -0.370 54.442 54.840 -0.045 0.000 0.961 48 L CB -0.478 41.445 42.059 -0.226 0.000 1.217 48 L HN 0.345 nan 8.230 nan 0.000 0.478 49 S N -1.802 113.909 115.700 0.020 0.000 2.584 49 S HA -0.015 4.454 4.470 -0.002 0.000 0.270 49 S C 0.117 174.762 174.600 0.074 0.000 1.346 49 S CA -0.419 57.812 58.200 0.052 0.000 1.018 49 S CB 0.457 63.682 63.200 0.041 0.000 0.899 49 S HN 0.369 nan 8.310 nan 0.000 0.542 50 H N 1.135 120.221 119.070 0.027 0.000 3.145 50 H HA 0.361 4.916 4.556 -0.002 0.000 0.288 50 H C 1.521 176.865 175.328 0.026 0.000 0.969 50 H CA 1.513 57.581 56.048 0.033 0.000 1.444 50 H CB -0.593 29.184 29.762 0.025 0.000 1.500 50 H HN 1.268 nan 8.280 nan 0.000 0.552 51 G N 3.663 112.232 108.800 -0.386 0.000 2.182 51 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.248 51 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.248 51 G C 0.309 175.148 174.900 -0.103 0.000 1.042 51 G CA 0.369 45.310 45.100 -0.265 0.000 0.775 51 G HN 0.925 nan 8.290 nan 0.000 0.501 52 S N -0.315 115.344 115.700 -0.070 0.000 2.549 52 S HA 0.609 5.078 4.470 -0.002 0.000 0.283 52 S C 1.851 176.411 174.600 -0.066 0.000 1.320 52 S CA 0.638 58.806 58.200 -0.053 0.000 1.058 52 S CB 1.243 64.419 63.200 -0.039 0.000 0.882 52 S HN 1.713 nan 8.310 nan 0.000 0.498 53 A N 4.088 126.862 122.820 -0.078 0.000 1.969 53 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 53 A C 2.200 179.717 177.584 -0.112 0.000 1.169 53 A CA 1.502 53.493 52.037 -0.077 0.000 0.635 53 A CB -0.726 18.233 19.000 -0.069 0.000 0.810 53 A HN 0.952 nan 8.150 nan 0.000 0.445 54 Q N -0.576 119.101 119.800 -0.206 0.000 2.050 54 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 54 Q C 2.117 177.980 176.000 -0.227 0.000 0.980 54 Q CA 1.784 57.333 55.803 -0.424 0.000 0.840 54 Q CB -0.235 27.968 28.738 -0.892 0.000 0.898 54 Q HN 0.498 nan 8.270 nan 0.000 0.424 55 V N 1.100 120.985 119.914 -0.048 0.000 2.343 55 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 55 V C 2.204 178.375 176.094 0.127 0.000 1.051 55 V CA 1.464 63.864 62.300 0.168 0.000 1.036 55 V CB -0.464 31.462 31.823 0.171 0.000 0.654 55 V HN 0.245 nan 8.190 nan 0.000 0.451 56 K N 0.651 121.075 120.400 0.039 0.000 2.032 56 K HA -0.130 4.189 4.320 -0.002 0.000 0.209 56 K C 2.265 178.890 176.600 0.041 0.000 1.048 56 K CA 1.708 58.008 56.287 0.022 0.000 0.927 56 K CB -1.070 31.422 32.500 -0.013 0.000 0.712 56 K HN 0.541 nan 8.250 nan 0.000 0.441 57 G N -0.145 108.679 108.800 0.040 0.000 2.418 57 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 57 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 57 G C 1.548 176.535 174.900 0.145 0.000 1.158 57 G CA 1.130 46.267 45.100 0.062 0.000 0.771 57 G HN 0.389 nan 8.290 nan 0.000 0.545 58 H N 0.675 119.821 119.070 0.126 0.000 2.395 58 H HA 0.056 4.611 4.556 -0.002 0.000 0.299 58 H C 2.701 178.131 175.328 0.170 0.000 1.070 58 H CA 1.601 57.790 56.048 0.235 0.000 1.356 58 H CB -0.520 29.518 29.762 0.460 0.000 1.401 58 H HN 0.225 nan 8.280 nan 0.000 0.524 59 G N 0.476 109.320 108.800 0.074 0.000 2.442 59 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.219 59 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.219 59 G C 1.726 176.624 174.900 -0.004 0.000 1.141 59 G CA 0.842 45.948 45.100 0.010 0.000 0.763 59 G HN 0.412 nan 8.290 nan 0.000 0.554 60 K N 0.573 120.979 120.400 0.011 0.000 2.025 60 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 60 K C 2.523 179.135 176.600 0.021 0.000 1.049 60 K CA 1.179 57.477 56.287 0.018 0.000 0.933 60 K CB -0.167 32.344 32.500 0.018 0.000 0.714 60 K HN 0.202 nan 8.250 nan 0.000 0.438 61 K N 0.321 120.720 120.400 -0.002 0.000 2.032 61 K HA -0.130 4.189 4.320 -0.002 0.000 0.209 61 K C 2.102 178.692 176.600 -0.017 0.000 1.048 61 K CA 1.584 57.873 56.287 0.004 0.000 0.927 61 K CB -0.233 32.285 32.500 0.030 0.000 0.712 61 K HN 0.021 nan 8.250 nan 0.000 0.441 62 V N 1.552 121.404 119.914 -0.104 0.000 2.358 62 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 62 V C 2.477 178.606 176.094 0.059 0.000 1.047 62 V CA 1.993 64.267 62.300 -0.043 0.000 1.035 62 V CB -0.753 31.009 31.823 -0.100 0.000 0.658 62 V HN 0.355 nan 8.190 nan 0.000 0.452 63 A N -0.049 122.832 122.820 0.102 0.000 1.902 63 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 63 A C 1.984 179.711 177.584 0.238 0.000 1.181 63 A CA 2.072 54.256 52.037 0.244 0.000 0.623 63 A CB -0.692 18.433 19.000 0.209 0.000 0.818 63 A HN 0.521 nan 8.150 nan 0.000 0.443 64 D N 0.023 120.508 120.400 0.142 0.000 2.149 64 D HA -0.072 4.567 4.640 -0.002 0.000 0.198 64 D C 2.175 178.536 176.300 0.101 0.000 0.990 64 D CA 1.548 55.622 54.000 0.123 0.000 0.839 64 D CB -0.351 40.500 40.800 0.085 0.000 0.948 64 D HN 0.437 nan 8.370 nan 0.000 0.460 65 A N 0.242 123.107 122.820 0.074 0.000 1.930 65 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 65 A C 2.348 179.931 177.584 -0.001 0.000 1.175 65 A CA 0.691 52.755 52.037 0.046 0.000 0.627 65 A CB -0.600 18.428 19.000 0.048 0.000 0.815 65 A HN 0.201 nan 8.150 nan 0.000 0.443 66 L N -0.774 120.428 121.223 -0.036 0.000 2.056 66 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 66 L C 2.751 179.406 176.870 -0.359 0.000 1.078 66 L CA 1.726 56.435 54.840 -0.217 0.000 0.749 66 L CB -0.903 40.965 42.059 -0.319 0.000 0.901 66 L HN 0.334 nan 8.230 nan 0.000 0.433 67 T N -0.618 113.845 114.554 -0.152 0.000 2.759 67 T HA -0.210 4.138 4.350 -0.002 0.000 0.269 67 T C 1.659 176.356 174.700 -0.006 0.000 1.042 67 T CA 1.828 63.929 62.100 0.001 0.000 1.140 67 T CB -0.325 68.771 68.868 0.380 0.000 0.864 67 T HN 0.290 nan 8.240 nan 0.000 0.455 68 N N 1.102 119.829 118.700 0.045 0.000 2.188 68 N HA 0.000 4.739 4.740 -0.002 0.000 0.184 68 N C 1.852 177.441 175.510 0.132 0.000 1.018 68 N CA 1.231 54.348 53.050 0.111 0.000 0.858 68 N CB -0.334 38.222 38.487 0.115 0.000 0.989 68 N HN 0.357 nan 8.380 nan 0.000 0.426 69 A N -0.240 122.617 122.820 0.061 0.000 1.930 69 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 69 A C 2.307 179.972 177.584 0.134 0.000 1.175 69 A CA 1.326 53.428 52.037 0.108 0.000 0.627 69 A CB -0.704 18.333 19.000 0.062 0.000 0.815 69 A HN 0.166 nan 8.150 nan 0.000 0.443 70 V N -0.031 119.881 119.914 -0.004 0.000 2.343 70 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 70 V C 3.012 179.051 176.094 -0.092 0.000 1.051 70 V CA 1.845 64.055 62.300 -0.150 0.000 1.036 70 V CB -1.280 30.320 31.823 -0.373 0.000 0.654 70 V HN 0.583 nan 8.190 nan 0.000 0.451 71 A N -1.304 121.460 122.820 -0.093 0.000 2.019 71 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 71 A C 1.625 178.943 177.584 -0.444 0.000 1.164 71 A CA 1.431 53.331 52.037 -0.228 0.000 0.644 71 A CB -0.486 18.391 19.000 -0.206 0.000 0.805 71 A HN 0.725 nan 8.150 nan 0.000 0.449 72 H N -1.498 117.580 119.070 0.013 0.000 2.505 72 H HA 0.202 4.756 4.556 -0.002 0.000 0.260 72 H C 1.189 176.534 175.328 0.028 0.000 1.168 72 H CA 0.055 56.114 56.048 0.017 0.000 0.945 72 H CB 0.271 30.042 29.762 0.015 0.000 1.800 72 H HN 0.208 nan 8.280 nan 0.000 0.586 73 V N 0.701 120.660 119.914 0.075 0.000 2.660 73 V HA -0.206 3.913 4.120 -0.002 0.000 0.257 73 V C 1.156 177.297 176.094 0.077 0.000 1.088 73 V CA 2.024 64.377 62.300 0.088 0.000 1.106 73 V CB 0.020 31.862 31.823 0.031 0.000 0.686 73 V HN 0.464 nan 8.190 nan 0.000 0.481 74 D N -0.816 119.624 120.400 0.067 0.000 2.340 74 D HA 0.074 4.713 4.640 -0.002 0.000 0.217 74 D C 0.304 176.640 176.300 0.060 0.000 1.081 74 D CA 0.464 54.496 54.000 0.054 0.000 0.842 74 D CB 0.527 41.350 40.800 0.038 0.000 0.934 74 D HN 0.529 nan 8.370 nan 0.000 0.511 75 D N -0.049 120.401 120.400 0.083 0.000 3.118 75 D HA 0.120 4.759 4.640 -0.002 0.000 0.352 75 D C 1.451 177.776 176.300 0.042 0.000 1.498 75 D CA -0.079 53.956 54.000 0.057 0.000 0.759 75 D CB 0.146 40.985 40.800 0.065 0.000 1.251 75 D HN -0.191 nan 8.370 nan 0.000 0.504 76 M N 0.004 119.630 119.600 0.043 0.000 2.108 76 M HA -0.027 4.452 4.480 -0.002 0.000 0.261 76 M C -0.814 175.474 176.300 -0.020 0.000 1.066 76 M CA 1.716 57.027 55.300 0.019 0.000 1.107 76 M CB -1.193 31.411 32.600 0.007 0.000 1.356 76 M HN 0.104 nan 8.290 nan 0.000 0.406 77 P HA -0.129 nan 4.420 nan 0.000 0.216 77 P C 0.831 178.111 177.300 -0.032 0.000 1.150 77 P CA 1.257 64.337 63.100 -0.035 0.000 0.843 77 P CB -0.190 31.493 31.700 -0.029 0.000 0.787 78 N N -0.762 117.919 118.700 -0.032 0.000 2.220 78 N HA -0.013 4.726 4.740 -0.002 0.000 0.182 78 N C 1.762 177.230 175.510 -0.071 0.000 1.023 78 N CA 1.243 54.267 53.050 -0.044 0.000 0.856 78 N CB -0.806 37.656 38.487 -0.042 0.000 0.997 78 N HN 0.021 nan 8.380 nan 0.000 0.429 79 A N 1.131 123.894 122.820 -0.094 0.000 2.024 79 A HA -0.032 4.287 4.320 -0.002 0.000 0.220 79 A C 2.012 179.558 177.584 -0.063 0.000 1.164 79 A CA 1.033 52.986 52.037 -0.141 0.000 0.643 79 A CB -0.443 18.478 19.000 -0.131 0.000 0.806 79 A HN 0.222 nan 8.150 nan 0.000 0.451 80 L N -1.459 119.741 121.223 -0.039 0.000 2.640 80 L HA 0.100 4.438 4.340 -0.002 0.000 0.230 80 L C 2.263 179.127 176.870 -0.010 0.000 1.123 80 L CA 0.219 55.045 54.840 -0.022 0.000 0.900 80 L CB -0.007 42.028 42.059 -0.041 0.000 1.146 80 L HN 0.306 nan 8.230 nan 0.000 0.484 81 S N 1.002 116.693 115.700 -0.015 0.000 2.390 81 S HA -0.360 4.109 4.470 -0.002 0.000 0.234 81 S C 2.225 176.837 174.600 0.020 0.000 1.063 81 S CA 2.123 60.322 58.200 -0.002 0.000 1.108 81 S CB -0.053 63.144 63.200 -0.005 0.000 0.975 81 S HN 0.577 nan 8.310 nan 0.000 0.442 82 A N 0.543 123.379 122.820 0.026 0.000 1.883 82 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 82 A C 2.100 179.726 177.584 0.071 0.000 1.186 82 A CA 1.688 53.752 52.037 0.044 0.000 0.624 82 A CB -0.791 18.233 19.000 0.040 0.000 0.822 82 A HN 0.475 nan 8.150 nan 0.000 0.444 83 L N -0.399 120.877 121.223 0.088 0.000 2.093 83 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 83 L C 2.739 179.739 176.870 0.216 0.000 1.085 83 L CA 2.163 57.108 54.840 0.176 0.000 0.755 83 L CB -0.784 41.367 42.059 0.152 0.000 0.904 83 L HN 0.405 nan 8.230 nan 0.000 0.435 84 S N -0.982 114.773 115.700 0.093 0.000 2.368 84 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 84 S C 1.722 176.331 174.600 0.015 0.000 1.030 84 S CA 1.516 59.744 58.200 0.048 0.000 0.999 84 S CB -0.242 62.953 63.200 -0.008 0.000 0.844 84 S HN 0.499 nan 8.310 nan 0.000 0.459 85 D N 0.896 121.297 120.400 0.002 0.000 2.097 85 D HA -0.078 4.561 4.640 -0.002 0.000 0.195 85 D C 1.967 178.224 176.300 -0.072 0.000 0.989 85 D CA 0.989 54.960 54.000 -0.048 0.000 0.827 85 D CB -0.520 40.337 40.800 0.094 0.000 0.966 85 D HN 0.359 nan 8.370 nan 0.000 0.456 86 L N 0.591 121.824 121.223 0.017 0.000 2.012 86 L HA -0.197 4.141 4.340 -0.002 0.000 0.210 86 L C 2.093 178.898 176.870 -0.108 0.000 1.073 86 L CA 1.940 56.764 54.840 -0.025 0.000 0.748 86 L CB -0.520 41.530 42.059 -0.016 0.000 0.891 86 L HN 0.037 nan 8.230 nan 0.000 0.431 87 H N -0.901 118.164 119.070 -0.008 0.000 2.357 87 H HA 0.049 4.604 4.556 -0.002 0.000 0.301 87 H C 2.164 177.369 175.328 -0.205 0.000 1.082 87 H CA 1.446 57.522 56.048 0.047 0.000 1.342 87 H CB -0.293 29.629 29.762 0.266 0.000 1.389 87 H HN 0.504 nan 8.280 nan 0.000 0.511 88 A N -0.018 122.629 122.820 -0.288 0.000 1.898 88 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 88 A C 1.540 178.752 177.584 -0.621 0.000 1.181 88 A CA 1.771 53.343 52.037 -0.775 0.000 0.620 88 A CB -0.435 18.138 19.000 -0.712 0.000 0.819 88 A HN 0.580 nan 8.150 nan 0.000 0.442 89 H N -2.361 116.600 119.070 -0.181 0.000 2.557 89 H HA 0.193 4.748 4.556 -0.002 0.000 0.281 89 H C 2.007 177.266 175.328 -0.114 0.000 0.990 89 H CA 0.927 56.896 56.048 -0.131 0.000 1.278 89 H CB 0.471 30.187 29.762 -0.076 0.000 1.451 89 H HN 0.413 nan 8.280 nan 0.000 0.516 90 K N 0.982 121.372 120.400 -0.017 0.000 2.267 90 K HA 0.083 4.402 4.320 -0.002 0.000 0.213 90 K C 1.743 178.295 176.600 -0.081 0.000 1.060 90 K CA 0.190 56.451 56.287 -0.043 0.000 0.935 90 K CB 0.235 32.710 32.500 -0.042 0.000 1.096 90 K HN 0.093 nan 8.250 nan 0.000 0.468 91 L N 1.070 122.219 121.223 -0.123 0.000 2.046 91 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 91 L C 0.657 177.506 176.870 -0.034 0.000 1.077 91 L CA 0.953 55.724 54.840 -0.115 0.000 0.747 91 L CB -0.477 41.445 42.059 -0.229 0.000 0.896 91 L HN 0.293 nan 8.230 nan 0.000 0.432 92 R N -0.284 120.173 120.500 -0.072 0.000 3.251 92 R HA -0.140 4.199 4.340 -0.002 0.000 0.249 92 R C -0.680 175.717 176.300 0.161 0.000 0.949 92 R CA -0.173 55.885 56.100 -0.070 0.000 0.645 92 R CB -1.932 28.327 30.300 -0.069 0.000 1.065 92 R HN 0.095 nan 8.270 nan 0.000 0.452 93 V N 1.071 121.116 119.914 0.218 0.000 2.521 93 V HA -0.009 4.110 4.120 -0.002 0.000 0.286 93 V C 1.215 177.503 176.094 0.324 0.000 1.034 93 V CA -0.114 62.186 62.300 -0.000 0.000 1.045 93 V CB 1.152 32.811 31.823 -0.273 0.000 0.974 93 V HN 0.244 nan 8.190 nan 0.000 0.480 94 D N 6.272 126.813 120.400 0.235 0.000 2.455 94 D HA 0.038 4.677 4.640 -0.002 0.000 0.241 94 D C -1.533 174.895 176.300 0.214 0.000 1.138 94 D CA -1.187 52.974 54.000 0.267 0.000 0.877 94 D CB 1.885 42.833 40.800 0.246 0.000 1.187 94 D HN 0.255 nan 8.370 nan 0.000 0.451 95 P HA -0.205 nan 4.420 nan 0.000 0.216 95 P C 1.538 178.927 177.300 0.148 0.000 1.154 95 P CA 1.314 64.439 63.100 0.043 0.000 0.865 95 P CB 0.032 31.638 31.700 -0.157 0.000 0.789 96 V N -2.476 117.484 119.914 0.077 0.000 2.688 96 V HA -0.265 3.854 4.120 -0.002 0.000 0.256 96 V C 1.495 177.596 176.094 0.013 0.000 1.084 96 V CA 2.209 64.531 62.300 0.035 0.000 1.103 96 V CB -1.924 29.910 31.823 0.018 0.000 0.688 96 V HN 0.054 nan 8.190 nan 0.000 0.480 97 N N 0.350 119.055 118.700 0.008 0.000 2.381 97 N HA 0.042 4.781 4.740 -0.002 0.000 0.182 97 N C 1.390 176.769 175.510 -0.219 0.000 1.025 97 N CA 1.529 54.499 53.050 -0.132 0.000 0.888 97 N CB -0.463 37.893 38.487 -0.218 0.000 0.965 97 N HN 0.579 nan 8.380 nan 0.000 0.438 98 F N 1.460 121.333 119.950 -0.128 0.000 2.134 98 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 98 F C 2.293 178.026 175.800 -0.113 0.000 1.097 98 F CA 1.055 58.977 58.000 -0.130 0.000 1.264 98 F CB -0.248 38.650 39.000 -0.170 0.000 1.001 98 F HN 0.049 nan 8.300 nan 0.000 0.479 99 K N 0.961 121.390 120.400 0.049 0.000 2.147 99 K HA -0.150 4.168 4.320 -0.002 0.000 0.205 99 K C 1.613 178.162 176.600 -0.086 0.000 1.049 99 K CA 1.728 58.004 56.287 -0.018 0.000 0.936 99 K CB -0.751 31.726 32.500 -0.039 0.000 0.722 99 K HN 0.320 nan 8.250 nan 0.000 0.446 100 L N 0.094 121.199 121.223 -0.197 0.000 2.072 100 L HA -0.054 4.285 4.340 -0.002 0.000 0.205 100 L C 2.478 179.281 176.870 -0.112 0.000 1.079 100 L CA 0.521 55.139 54.840 -0.370 0.000 0.752 100 L CB -0.540 41.176 42.059 -0.572 0.000 0.906 100 L HN 0.203 nan 8.230 nan 0.000 0.436 101 L N -0.552 120.618 121.223 -0.089 0.000 2.044 101 L HA -0.111 4.228 4.340 -0.002 0.000 0.205 101 L C 2.618 179.496 176.870 0.013 0.000 1.075 101 L CA 1.626 56.437 54.840 -0.048 0.000 0.747 101 L CB -0.489 41.507 42.059 -0.105 0.000 0.903 101 L HN 0.050 nan 8.230 nan 0.000 0.435 102 S N -0.962 114.756 115.700 0.030 0.000 2.368 102 S HA -0.350 4.119 4.470 -0.002 0.000 0.226 102 S C 1.971 176.636 174.600 0.107 0.000 1.044 102 S CA 1.792 60.035 58.200 0.071 0.000 1.062 102 S CB -0.731 62.511 63.200 0.071 0.000 0.931 102 S HN 0.796 nan 8.310 nan 0.000 0.440 103 H N 0.409 119.500 119.070 0.036 0.000 2.319 103 H HA -0.101 4.453 4.556 -0.002 0.000 0.299 103 H C 2.098 177.477 175.328 0.086 0.000 1.092 103 H CA 1.971 58.064 56.048 0.074 0.000 1.302 103 H CB -0.711 29.097 29.762 0.076 0.000 1.373 103 H HN 0.408 nan 8.280 nan 0.000 0.497 104 C N -0.002 119.287 119.300 -0.017 0.000 2.432 104 C HA -0.016 4.443 4.460 -0.002 0.000 0.280 104 C C 2.711 177.647 174.990 -0.091 0.000 1.353 104 C CA 0.303 59.271 59.018 -0.083 0.000 1.766 104 C CB -1.082 26.678 27.740 0.034 0.000 1.924 104 C HN 0.536 nan 8.230 nan 0.000 0.509 105 L N 0.457 121.664 121.223 -0.026 0.000 2.072 105 L HA -0.003 4.336 4.340 -0.002 0.000 0.205 105 L C 2.354 179.216 176.870 -0.013 0.000 1.079 105 L CA 1.618 56.474 54.840 0.027 0.000 0.752 105 L CB -1.075 41.045 42.059 0.100 0.000 0.906 105 L HN 0.308 nan 8.230 nan 0.000 0.436 106 L N -1.901 119.302 121.223 -0.032 0.000 2.046 106 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 106 L C 2.454 179.125 176.870 -0.331 0.000 1.077 106 L CA 0.878 55.669 54.840 -0.082 0.000 0.747 106 L CB -0.559 41.523 42.059 0.039 0.000 0.896 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 V N -0.356 119.355 119.914 -0.338 0.000 2.287 107 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 107 V C 2.574 178.468 176.094 -0.335 0.000 1.053 107 V CA 2.450 64.534 62.300 -0.360 0.000 1.027 107 V CB -0.779 30.843 31.823 -0.335 0.000 0.646 107 V HN 0.497 nan 8.190 nan 0.000 0.447 108 T N 0.479 114.888 114.554 -0.241 0.000 2.684 108 T HA -0.169 4.179 4.350 -0.002 0.000 0.267 108 T C 1.875 176.422 174.700 -0.255 0.000 1.036 108 T CA 1.702 63.689 62.100 -0.188 0.000 1.148 108 T CB -0.333 68.472 68.868 -0.106 0.000 0.863 108 T HN 0.296 nan 8.240 nan 0.000 0.436 109 L N 0.736 121.783 121.223 -0.292 0.000 2.017 109 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 109 L C 3.125 179.689 176.870 -0.509 0.000 1.073 109 L CA 1.268 55.925 54.840 -0.303 0.000 0.745 109 L CB -0.809 41.181 42.059 -0.115 0.000 0.894 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N 0.259 122.517 122.820 -0.936 0.000 1.892 110 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 110 A C 2.476 179.762 177.584 -0.498 0.000 1.188 110 A CA 2.043 53.428 52.037 -1.086 0.000 0.631 110 A CB -0.801 17.515 19.000 -1.139 0.000 0.822 110 A HN 0.430 nan 8.150 nan 0.000 0.447 111 A N -2.299 120.257 122.820 -0.440 0.000 2.067 111 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 111 A C 1.934 179.219 177.584 -0.499 0.000 1.158 111 A CA 1.480 53.268 52.037 -0.416 0.000 0.661 111 A CB -0.590 18.144 19.000 -0.443 0.000 0.801 111 A HN 0.708 nan 8.150 nan 0.000 0.452 112 H N -1.791 117.055 119.070 -0.374 0.000 2.855 112 H HA 0.316 4.871 4.556 -0.002 0.000 0.259 112 H C -0.055 175.146 175.328 -0.212 0.000 0.972 112 H CA 0.306 56.142 56.048 -0.353 0.000 1.213 112 H CB 0.471 29.812 29.762 -0.702 0.000 1.451 112 H HN 0.311 nan 8.280 nan 0.000 0.484 113 L N 3.289 124.470 121.223 -0.069 0.000 2.784 113 L HA 0.204 4.543 4.340 -0.002 0.000 0.241 113 L C -1.640 175.253 176.870 0.040 0.000 1.352 113 L CA -1.307 53.537 54.840 0.006 0.000 0.911 113 L CB 1.214 43.306 42.059 0.055 0.000 1.227 113 L HN -0.052 nan 8.230 nan 0.000 0.501 114 P HA -0.246 nan 4.420 nan 0.000 0.216 114 P C 1.451 178.794 177.300 0.071 0.000 1.153 114 P CA 1.700 64.819 63.100 0.032 0.000 0.858 114 P CB 0.512 32.207 31.700 -0.008 0.000 0.789 115 A N 0.791 123.640 122.820 0.049 0.000 1.930 115 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 115 A C 2.127 179.749 177.584 0.062 0.000 1.175 115 A CA 1.447 53.512 52.037 0.046 0.000 0.627 115 A CB -0.798 18.218 19.000 0.027 0.000 0.815 115 A HN 0.216 nan 8.150 nan 0.000 0.443 116 E N -1.046 119.205 120.200 0.084 0.000 2.230 116 E HA -0.028 4.320 4.350 -0.002 0.000 0.192 116 E C 0.300 176.976 176.600 0.128 0.000 0.987 116 E CA 0.036 56.490 56.400 0.091 0.000 0.841 116 E CB -0.473 29.282 29.700 0.092 0.000 0.783 116 E HN 0.517 nan 8.360 nan 0.000 0.481 117 F N 4.444 124.399 119.950 0.007 0.000 2.626 117 F HA 0.019 4.545 4.527 -0.001 0.000 0.374 117 F C 0.587 176.409 175.800 0.036 0.000 1.184 117 F CA -0.209 57.798 58.000 0.012 0.000 1.339 117 F CB -0.599 38.384 39.000 -0.028 0.000 1.730 117 F HN -0.197 nan 8.300 nan 0.000 0.650 118 T N 0.250 114.728 114.554 -0.126 0.000 2.816 118 T HA 0.257 4.605 4.350 -0.002 0.000 0.282 118 T C -1.497 173.082 174.700 -0.202 0.000 0.993 118 T CA -1.664 60.371 62.100 -0.108 0.000 0.994 118 T CB 1.332 70.168 68.868 -0.052 0.000 1.025 118 T HN 0.054 nan 8.240 nan 0.000 0.529 119 P HA -0.103 nan 4.420 nan 0.000 0.216 119 P C 1.655 178.877 177.300 -0.130 0.000 1.153 119 P CA 1.787 64.823 63.100 -0.106 0.000 0.858 119 P CB -0.323 31.339 31.700 -0.062 0.000 0.789 120 A N -0.920 121.841 122.820 -0.099 0.000 1.898 120 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 120 A C 2.336 179.871 177.584 -0.082 0.000 1.181 120 A CA 1.734 53.724 52.037 -0.077 0.000 0.620 120 A CB -1.601 17.368 19.000 -0.051 0.000 0.819 120 A HN 0.038 nan 8.150 nan 0.000 0.442 121 V N -0.482 119.365 119.914 -0.112 0.000 2.358 121 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 121 V C 2.399 178.409 176.094 -0.140 0.000 1.047 121 V CA 2.163 64.401 62.300 -0.103 0.000 1.035 121 V CB -1.058 30.712 31.823 -0.088 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.369 119.135 119.070 -0.506 0.000 2.319 122 H HA -0.218 4.337 4.556 -0.001 0.000 0.299 122 H C 2.257 177.496 175.328 -0.150 0.000 1.092 122 H CA 1.577 57.282 56.048 -0.571 0.000 1.302 122 H CB 0.081 29.391 29.762 -0.753 0.000 1.373 122 H HN 0.414 nan 8.280 nan 0.000 0.497 123 A N 0.155 122.943 122.820 -0.054 0.000 1.883 123 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 123 A C 2.618 180.219 177.584 0.029 0.000 1.186 123 A CA 1.890 53.893 52.037 -0.058 0.000 0.624 123 A CB -0.840 18.105 19.000 -0.091 0.000 0.822 123 A HN 0.508 nan 8.150 nan 0.000 0.444 124 S N -0.252 115.466 115.700 0.030 0.000 2.368 124 S HA -0.050 4.419 4.470 -0.002 0.000 0.224 124 S C 1.839 176.518 174.600 0.131 0.000 1.029 124 S CA 1.310 59.545 58.200 0.058 0.000 0.988 124 S CB -0.420 62.792 63.200 0.021 0.000 0.838 124 S HN 0.489 nan 8.310 nan 0.000 0.462 125 L N 1.019 122.339 121.223 0.161 0.000 2.083 125 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 125 L C 2.366 179.416 176.870 0.300 0.000 1.083 125 L CA 1.405 56.404 54.840 0.266 0.000 0.752 125 L CB -0.534 41.703 42.059 0.298 0.000 0.899 125 L HN 0.284 nan 8.230 nan 0.000 0.433 126 D N 0.187 120.739 120.400 0.253 0.000 2.097 126 D HA -0.183 4.456 4.640 -0.002 0.000 0.197 126 D C 2.163 178.549 176.300 0.144 0.000 0.984 126 D CA 1.350 55.477 54.000 0.212 0.000 0.826 126 D CB 0.178 41.104 40.800 0.210 0.000 0.973 126 D HN 0.074 nan 8.370 nan 0.000 0.460 127 K N -0.800 119.676 120.400 0.126 0.000 2.097 127 K HA -0.134 4.184 4.320 -0.002 0.000 0.206 127 K C 2.051 178.721 176.600 0.117 0.000 1.049 127 K CA 0.937 57.278 56.287 0.091 0.000 0.933 127 K CB -0.327 32.218 32.500 0.074 0.000 0.717 127 K HN 0.189 nan 8.250 nan 0.000 0.442 128 F N 1.831 121.790 119.950 0.016 0.000 2.075 128 F HA -0.166 4.359 4.527 -0.003 0.000 0.297 128 F C 1.724 177.516 175.800 -0.014 0.000 1.113 128 F CA 1.402 59.400 58.000 -0.005 0.000 1.218 128 F CB -0.347 38.651 39.000 -0.003 0.000 0.984 128 F HN -0.131 nan 8.300 nan 0.000 0.472 129 L N 0.042 121.219 121.223 -0.076 0.000 2.131 129 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 129 L C 2.759 179.533 176.870 -0.159 0.000 1.092 129 L CA 1.042 55.772 54.840 -0.184 0.000 0.759 129 L CB -1.214 40.856 42.059 0.019 0.000 0.903 129 L HN 0.298 nan 8.230 nan 0.000 0.435 130 A N -0.713 122.058 122.820 -0.082 0.000 1.902 130 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 130 A C 2.529 180.027 177.584 -0.143 0.000 1.181 130 A CA 2.024 54.012 52.037 -0.082 0.000 0.623 130 A CB -0.523 18.456 19.000 -0.036 0.000 0.818 130 A HN 0.349 nan 8.150 nan 0.000 0.443 131 S N -0.501 115.099 115.700 -0.165 0.000 2.368 131 S HA -0.112 4.357 4.470 -0.002 0.000 0.224 131 S C 1.920 176.365 174.600 -0.258 0.000 1.029 131 S CA 1.362 59.454 58.200 -0.180 0.000 0.988 131 S CB -0.421 62.694 63.200 -0.141 0.000 0.838 131 S HN 0.337 nan 8.310 nan 0.000 0.462 132 V N 1.670 121.351 119.914 -0.389 0.000 2.295 132 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 132 V C 2.435 178.352 176.094 -0.294 0.000 1.049 132 V CA 1.913 63.983 62.300 -0.383 0.000 1.024 132 V CB -0.938 30.571 31.823 -0.524 0.000 0.648 132 V HN 0.420 nan 8.190 nan 0.000 0.447 133 S N -0.319 115.221 115.700 -0.265 0.000 2.370 133 S HA -0.224 4.245 4.470 -0.002 0.000 0.226 133 S C 2.077 176.404 174.600 -0.456 0.000 1.033 133 S CA 2.044 60.050 58.200 -0.324 0.000 1.011 133 S CB -0.463 62.637 63.200 -0.167 0.000 0.852 133 S HN 0.699 nan 8.310 nan 0.000 0.457 134 T N 1.899 116.264 114.554 -0.316 0.000 2.746 134 T HA -0.048 4.301 4.350 -0.002 0.000 0.267 134 T C 1.920 176.458 174.700 -0.270 0.000 1.039 134 T CA 1.152 63.085 62.100 -0.278 0.000 1.142 134 T CB -0.364 68.393 68.868 -0.184 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.517 121.285 119.914 -0.242 0.000 2.307 135 V HA -0.070 4.049 4.120 -0.002 0.000 0.245 135 V C 2.441 178.406 176.094 -0.215 0.000 1.045 135 V CA 1.396 63.582 62.300 -0.190 0.000 1.024 135 V CB -0.623 31.107 31.823 -0.154 0.000 0.651 135 V HN 0.448 nan 8.190 nan 0.000 0.449 136 L N -0.412 120.629 121.223 -0.303 0.000 2.353 136 L HA -0.130 4.209 4.340 -0.002 0.000 0.220 136 L C 2.070 178.726 176.870 -0.356 0.000 1.133 136 L CA 1.438 56.084 54.840 -0.323 0.000 0.798 136 L CB -0.519 41.288 42.059 -0.420 0.000 0.922 136 L HN 0.332 nan 8.230 nan 0.000 0.445 137 T N -2.010 112.231 114.554 -0.523 0.000 3.044 137 T HA 0.023 4.372 4.350 -0.002 0.000 0.260 137 T C 1.770 176.284 174.700 -0.309 0.000 1.019 137 T CA 0.644 62.334 62.100 -0.682 0.000 0.921 137 T CB 0.257 68.534 68.868 -0.986 0.000 1.053 137 T HN 0.431 nan 8.240 nan 0.000 0.533 138 S N 1.352 116.949 115.700 -0.172 0.000 2.423 138 S HA 0.020 4.489 4.470 -0.002 0.000 0.231 138 S C 1.490 176.088 174.600 -0.004 0.000 1.014 138 S CA 0.704 58.849 58.200 -0.091 0.000 0.965 138 S CB -0.233 62.915 63.200 -0.087 0.000 0.785 138 S HN 0.374 nan 8.310 nan 0.000 0.495 139 K N -0.308 120.121 120.400 0.049 0.000 2.437 139 K HA 0.319 4.638 4.320 -0.002 0.000 0.205 139 K C 0.521 177.171 176.600 0.083 0.000 1.026 139 K CA -0.234 56.082 56.287 0.047 0.000 1.153 139 K CB -0.054 32.431 32.500 -0.025 0.000 0.863 139 K HN 0.405 nan 8.250 nan 0.000 0.502 140 Y N 1.832 122.080 120.300 -0.087 0.000 2.224 140 Y HA -0.224 4.325 4.550 -0.002 0.000 0.289 140 Y C 1.164 177.063 175.900 -0.003 0.000 1.146 140 Y CA 0.778 58.845 58.100 -0.055 0.000 1.182 140 Y CB 0.316 38.742 38.460 -0.058 0.000 0.983 140 Y HN 0.131 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.586 120.500 0.144 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.153 56.100 0.089 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535