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 1y4r_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 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 L N 2.603 123.845 121.223 0.032 0.000 2.290 2 L HA 0.568 4.907 4.340 -0.002 0.000 0.284 2 L C 0.824 177.709 176.870 0.025 0.000 1.078 2 L CA 0.077 54.942 54.840 0.043 0.000 0.815 2 L CB 1.591 43.696 42.059 0.076 0.000 1.162 2 L HN 0.986 nan 8.230 nan 0.000 0.435 3 S N 3.110 118.820 115.700 0.018 0.000 2.652 3 S HA 0.383 4.852 4.470 -0.002 0.000 0.270 3 S C -1.920 172.683 174.600 0.004 0.000 1.243 3 S CA -1.234 56.971 58.200 0.008 0.000 0.999 3 S CB 1.482 64.685 63.200 0.004 0.000 0.973 3 S HN 0.357 nan 8.310 nan 0.000 0.544 4 P HA -0.106 nan 4.420 nan 0.000 0.215 4 P C 1.704 179.000 177.300 -0.007 0.000 1.157 4 P CA 2.191 65.289 63.100 -0.003 0.000 0.874 4 P CB -0.322 31.376 31.700 -0.003 0.000 0.790 5 A N -0.028 122.788 122.820 -0.007 0.000 1.884 5 A HA -0.293 4.025 4.320 -0.002 0.000 0.219 5 A C 2.109 179.686 177.584 -0.012 0.000 1.197 5 A CA 2.459 54.490 52.037 -0.009 0.000 0.637 5 A CB -1.649 17.346 19.000 -0.008 0.000 0.827 5 A HN 0.120 nan 8.150 nan 0.000 0.450 6 D N -0.453 119.943 120.400 -0.006 0.000 2.106 6 D HA -0.153 4.486 4.640 -0.002 0.000 0.191 6 D C 1.977 178.260 176.300 -0.028 0.000 0.997 6 D CA 1.738 55.736 54.000 -0.004 0.000 0.834 6 D CB -0.299 40.512 40.800 0.018 0.000 0.956 6 D HN 0.487 nan 8.370 nan 0.000 0.448 7 K N -0.107 120.277 120.400 -0.026 0.000 2.063 7 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 7 K C 2.207 178.771 176.600 -0.060 0.000 1.048 7 K CA 1.362 57.618 56.287 -0.051 0.000 0.928 7 K CB -0.248 32.235 32.500 -0.028 0.000 0.713 7 K HN 0.038 nan 8.250 nan 0.000 0.442 8 T N 0.723 115.256 114.554 -0.035 0.000 2.746 8 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 8 T C 1.434 176.117 174.700 -0.028 0.000 1.039 8 T CA 1.601 63.685 62.100 -0.027 0.000 1.142 8 T CB -0.402 68.456 68.868 -0.016 0.000 0.866 8 T HN 0.337 nan 8.240 nan 0.000 0.444 9 N N 0.420 119.102 118.700 -0.030 0.000 2.043 9 N HA -0.097 4.642 4.740 -0.002 0.000 0.193 9 N C 1.881 177.375 175.510 -0.026 0.000 1.037 9 N CA 1.032 54.069 53.050 -0.022 0.000 0.851 9 N CB -0.259 38.217 38.487 -0.019 0.000 1.027 9 N HN 0.100 nan 8.380 nan 0.000 0.422 10 V N 1.800 121.662 119.914 -0.085 0.000 2.343 10 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 10 V C 2.102 178.135 176.094 -0.101 0.000 1.051 10 V CA 1.585 63.777 62.300 -0.179 0.000 1.036 10 V CB -0.371 31.163 31.823 -0.481 0.000 0.654 10 V HN 0.290 nan 8.190 nan 0.000 0.451 11 K N 0.030 120.378 120.400 -0.087 0.000 2.097 11 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 11 K C 2.286 178.913 176.600 0.047 0.000 1.049 11 K CA 1.447 57.724 56.287 -0.017 0.000 0.933 11 K CB -0.375 32.105 32.500 -0.033 0.000 0.717 11 K HN 0.485 nan 8.250 nan 0.000 0.442 12 A N 1.763 124.598 122.820 0.025 0.000 1.841 12 A HA -0.095 4.224 4.320 -0.002 0.000 0.214 12 A C 2.444 180.065 177.584 0.063 0.000 1.195 12 A CA 1.880 53.938 52.037 0.036 0.000 0.611 12 A CB -0.788 18.224 19.000 0.019 0.000 0.835 12 A HN 0.312 nan 8.150 nan 0.000 0.443 13 A N -1.672 121.197 122.820 0.082 0.000 1.877 13 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 13 A C 2.155 179.816 177.584 0.129 0.000 1.186 13 A CA 1.435 53.541 52.037 0.115 0.000 0.620 13 A CB -0.943 18.148 19.000 0.151 0.000 0.822 13 A HN 0.829 nan 8.150 nan 0.000 0.443 14 W N 0.848 122.144 121.300 -0.006 0.000 2.374 14 W HA -0.122 4.537 4.660 -0.001 0.000 0.288 14 W C 2.083 178.606 176.519 0.007 0.000 1.218 14 W CA 1.445 58.791 57.345 0.001 0.000 1.245 14 W CB -0.481 28.948 29.460 -0.051 0.000 1.126 14 W HN 0.397 nan 8.180 nan 0.000 0.545 15 G N 1.265 110.134 108.800 0.116 0.000 2.476 15 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 15 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 15 G C 1.584 176.466 174.900 -0.030 0.000 1.164 15 G CA 1.080 46.208 45.100 0.046 0.000 0.768 15 G HN 0.062 nan 8.290 nan 0.000 0.560 16 K N 0.426 120.810 120.400 -0.026 0.000 2.097 16 K HA -0.012 4.307 4.320 -0.002 0.000 0.206 16 K C 2.616 179.170 176.600 -0.077 0.000 1.049 16 K CA 0.710 56.980 56.287 -0.027 0.000 0.933 16 K CB -1.025 31.481 32.500 0.010 0.000 0.717 16 K HN 0.307 nan 8.250 nan 0.000 0.442 17 V N 0.721 120.512 119.914 -0.205 0.000 2.287 17 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 17 V C 1.915 177.817 176.094 -0.320 0.000 1.053 17 V CA 1.873 63.964 62.300 -0.349 0.000 1.027 17 V CB -1.383 29.946 31.823 -0.823 0.000 0.646 17 V HN 0.585 nan 8.190 nan 0.000 0.447 18 G N 0.198 108.827 108.800 -0.285 0.000 2.672 18 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.324 18 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.324 18 G C 1.086 175.843 174.900 -0.238 0.000 1.286 18 G CA 0.866 45.858 45.100 -0.180 0.000 1.004 18 G HN 1.256 nan 8.290 nan 0.000 0.548 19 A N -0.954 121.717 122.820 -0.249 0.000 2.239 19 A HA 0.192 4.511 4.320 -0.002 0.000 0.209 19 A C 1.707 178.965 177.584 -0.544 0.000 1.171 19 A CA 1.863 53.694 52.037 -0.343 0.000 0.768 19 A CB -0.435 18.354 19.000 -0.352 0.000 0.790 19 A HN 0.704 nan 8.150 nan 0.000 0.478 20 H N -1.345 117.425 119.070 -0.501 0.000 2.575 20 H HA 0.263 4.818 4.556 -0.002 0.000 0.267 20 H C 2.331 177.085 175.328 -0.956 0.000 0.966 20 H CA 0.597 56.160 56.048 -0.809 0.000 1.165 20 H CB 0.040 29.030 29.762 -1.286 0.000 1.433 20 H HN 0.543 nan 8.280 nan 0.000 0.544 21 A N 1.370 123.840 122.820 -0.583 0.000 1.896 21 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 21 A C 2.738 180.217 177.584 -0.176 0.000 1.206 21 A CA 2.060 53.871 52.037 -0.377 0.000 0.647 21 A CB -1.346 17.545 19.000 -0.181 0.000 0.828 21 A HN 0.470 nan 8.150 nan 0.000 0.455 22 G N -0.200 108.510 108.800 -0.150 0.000 2.553 22 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.218 22 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.218 22 G C 1.511 176.380 174.900 -0.052 0.000 1.195 22 G CA 1.503 46.559 45.100 -0.073 0.000 0.779 22 G HN 0.833 nan 8.290 nan 0.000 0.577 23 E N -0.425 119.719 120.200 -0.095 0.000 2.110 23 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 23 E C 2.152 178.814 176.600 0.104 0.000 0.988 23 E CA 0.845 57.241 56.400 -0.006 0.000 0.804 23 E CB -0.541 29.160 29.700 0.001 0.000 0.745 23 E HN 0.740 nan 8.360 nan 0.000 0.458 24 Y N 0.298 120.520 120.300 -0.131 0.000 2.373 24 Y HA -0.010 4.539 4.550 -0.002 0.000 0.293 24 Y C 2.610 178.470 175.900 -0.066 0.000 1.129 24 Y CA 0.033 58.033 58.100 -0.167 0.000 1.226 24 Y CB -0.027 38.273 38.460 -0.268 0.000 1.000 24 Y HN 0.241 nan 8.280 nan 0.000 0.549 25 G N 0.196 109.065 108.800 0.115 0.000 2.394 25 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.214 25 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.214 25 G C 1.850 176.775 174.900 0.042 0.000 1.176 25 G CA 0.827 45.977 45.100 0.083 0.000 0.786 25 G HN 0.411 nan 8.290 nan 0.000 0.533 26 A N 0.687 123.532 122.820 0.041 0.000 1.902 26 A HA -0.029 4.289 4.320 -0.002 0.000 0.217 26 A C 2.141 179.735 177.584 0.016 0.000 1.181 26 A CA 2.025 54.081 52.037 0.032 0.000 0.623 26 A CB -0.466 18.551 19.000 0.028 0.000 0.818 26 A HN 0.471 nan 8.150 nan 0.000 0.443 27 E N -0.146 120.074 120.200 0.033 0.000 2.077 27 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 27 E C 2.131 178.725 176.600 -0.011 0.000 0.989 27 E CA 0.987 57.404 56.400 0.027 0.000 0.800 27 E CB -0.249 29.488 29.700 0.061 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 0.942 123.752 122.820 -0.017 0.000 1.933 28 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 28 A C 2.165 179.674 177.584 -0.125 0.000 1.175 28 A CA 1.085 53.093 52.037 -0.048 0.000 0.628 28 A CB -0.575 18.415 19.000 -0.016 0.000 0.814 28 A HN 0.287 nan 8.150 nan 0.000 0.444 29 L N -1.136 119.983 121.223 -0.173 0.000 1.994 29 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 29 L C 2.650 179.210 176.870 -0.517 0.000 1.071 29 L CA 1.895 56.467 54.840 -0.447 0.000 0.745 29 L CB -0.577 41.286 42.059 -0.327 0.000 0.892 29 L HN 0.510 nan 8.230 nan 0.000 0.431 30 E N 0.155 120.262 120.200 -0.156 0.000 2.097 30 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 30 E C 2.374 178.982 176.600 0.013 0.000 1.000 30 E CA 1.310 57.726 56.400 0.028 0.000 0.804 30 E CB 0.089 29.833 29.700 0.073 0.000 0.740 30 E HN 0.295 nan 8.360 nan 0.000 0.454 31 R N -0.134 120.348 120.500 -0.030 0.000 2.091 31 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 31 R C 2.534 178.843 176.300 0.015 0.000 1.136 31 R CA 1.705 57.800 56.100 -0.010 0.000 0.959 31 R CB -0.357 29.930 30.300 -0.022 0.000 0.856 31 R HN 0.347 nan 8.270 nan 0.000 0.437 32 M N 0.033 119.615 119.600 -0.029 0.000 2.132 32 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 32 M C 1.409 177.796 176.300 0.144 0.000 1.065 32 M CA 1.692 57.044 55.300 0.087 0.000 1.122 32 M CB 0.001 32.532 32.600 -0.115 0.000 1.365 32 M HN 0.011 nan 8.290 nan 0.000 0.411 33 F N 0.696 120.705 119.950 0.099 0.000 2.134 33 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 33 F C 2.175 178.005 175.800 0.051 0.000 1.097 33 F CA 1.182 59.223 58.000 0.068 0.000 1.264 33 F CB -1.175 37.834 39.000 0.015 0.000 1.001 33 F HN 0.137 nan 8.300 nan 0.000 0.479 34 L N -1.056 120.281 121.223 0.190 0.000 2.056 34 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 34 L C 2.256 179.107 176.870 -0.030 0.000 1.078 34 L CA 1.553 56.438 54.840 0.074 0.000 0.749 34 L CB -0.729 41.359 42.059 0.048 0.000 0.901 34 L HN 0.107 nan 8.230 nan 0.000 0.433 35 S N -1.074 114.543 115.700 -0.139 0.000 2.458 35 S HA 0.089 4.558 4.470 -0.002 0.000 0.223 35 S C 0.325 174.530 174.600 -0.657 0.000 1.019 35 S CA 0.360 58.264 58.200 -0.493 0.000 0.937 35 S CB 0.131 62.869 63.200 -0.770 0.000 0.788 35 S HN 0.216 nan 8.310 nan 0.000 0.511 36 F N 0.810 120.821 119.950 0.102 0.000 2.660 36 F HA 0.416 4.942 4.527 -0.001 0.000 0.352 36 F C -2.517 173.375 175.800 0.155 0.000 1.257 36 F CA -2.252 55.813 58.000 0.109 0.000 1.200 36 F CB 1.044 40.102 39.000 0.096 0.000 1.473 36 F HN -0.094 nan 8.300 nan 0.000 0.561 37 P HA -0.169 nan 4.420 nan 0.000 0.221 37 P C 1.831 179.254 177.300 0.204 0.000 1.145 37 P CA 1.608 64.829 63.100 0.201 0.000 0.795 37 P CB -0.049 31.720 31.700 0.114 0.000 0.775 38 T N -3.861 110.822 114.554 0.216 0.000 2.962 38 T HA -0.140 4.209 4.350 -0.002 0.000 0.270 38 T C 1.687 176.537 174.700 0.250 0.000 1.088 38 T CA 1.809 64.020 62.100 0.184 0.000 1.127 38 T CB -1.712 67.253 68.868 0.162 0.000 0.883 38 T HN 0.221 nan 8.240 nan 0.000 0.493 39 T N -0.283 114.484 114.554 0.354 0.000 3.007 39 T HA 0.079 4.428 4.350 -0.002 0.000 0.270 39 T C 1.819 176.882 174.700 0.605 0.000 1.107 39 T CA 0.566 62.961 62.100 0.491 0.000 1.118 39 T CB -0.430 68.689 68.868 0.420 0.000 0.889 39 T HN 0.423 nan 8.240 nan 0.000 0.506 40 K N 1.275 121.913 120.400 0.397 0.000 2.211 40 K HA -0.075 4.244 4.320 -0.002 0.000 0.203 40 K C 2.661 179.333 176.600 0.120 0.000 1.050 40 K CA 1.602 57.992 56.287 0.172 0.000 0.945 40 K CB -0.514 31.984 32.500 -0.004 0.000 0.732 40 K HN 0.693 nan 8.250 nan 0.000 0.451 41 T N -1.579 112.999 114.554 0.039 0.000 2.946 41 T HA -0.180 4.169 4.350 -0.002 0.000 0.271 41 T C 1.487 175.997 174.700 -0.317 0.000 1.104 41 T CA 1.048 63.045 62.100 -0.171 0.000 1.114 41 T CB -0.338 68.366 68.868 -0.274 0.000 0.867 41 T HN 0.197 nan 8.240 nan 0.000 0.513 42 Y N -0.176 120.117 120.300 -0.011 0.000 2.511 42 Y HA 0.425 4.974 4.550 -0.001 0.000 0.279 42 Y C 0.541 176.153 175.900 -0.480 0.000 1.157 42 Y CA -0.774 57.167 58.100 -0.265 0.000 1.300 42 Y CB 0.145 38.359 38.460 -0.409 0.000 1.052 42 Y HN 0.261 nan 8.280 nan 0.000 0.529 43 F N 0.227 120.154 119.950 -0.038 0.000 2.761 43 F HA 0.336 4.862 4.527 -0.002 0.000 0.367 43 F C -1.770 173.964 175.800 -0.110 0.000 1.386 43 F CA -2.074 55.764 58.000 -0.271 0.000 1.177 43 F CB 0.590 39.197 39.000 -0.654 0.000 1.092 43 F HN -0.121 nan 8.300 nan 0.000 0.517 44 P HA -0.198 nan 4.420 nan 0.000 0.222 44 P C 1.158 178.598 177.300 0.233 0.000 1.147 44 P CA 1.642 64.837 63.100 0.159 0.000 0.790 44 P CB -0.129 31.621 31.700 0.083 0.000 0.780 45 H N -2.995 116.152 119.070 0.129 0.000 2.539 45 H HA 0.198 4.753 4.556 -0.002 0.000 0.267 45 H C 0.214 175.759 175.328 0.363 0.000 0.982 45 H CA -0.619 55.552 56.048 0.205 0.000 1.146 45 H CB -0.919 28.966 29.762 0.204 0.000 1.382 45 H HN 0.017 nan 8.280 nan 0.000 0.577 46 F N 1.986 121.774 119.950 -0.271 0.000 2.399 46 F HA 0.239 4.765 4.527 -0.002 0.000 0.328 46 F C 0.377 176.098 175.800 -0.132 0.000 1.084 46 F CA -1.818 56.042 58.000 -0.233 0.000 1.053 46 F CB 1.303 40.148 39.000 -0.258 0.000 1.209 46 F HN -0.015 nan 8.300 nan 0.000 0.502 47 D N 2.589 122.998 120.400 0.015 0.000 2.365 47 D HA 0.209 4.848 4.640 -0.002 0.000 0.237 47 D C 0.149 176.446 176.300 -0.004 0.000 1.190 47 D CA 0.093 54.085 54.000 -0.012 0.000 0.867 47 D CB 0.340 41.113 40.800 -0.046 0.000 1.050 47 D HN 0.469 nan 8.370 nan 0.000 0.491 48 L N 2.809 124.015 121.223 -0.029 0.000 2.685 48 L HA 0.121 4.459 4.340 -0.002 0.000 0.233 48 L C 1.014 177.888 176.870 0.007 0.000 1.173 48 L CA -0.366 54.437 54.840 -0.062 0.000 0.961 48 L CB -0.567 41.333 42.059 -0.265 0.000 1.217 48 L HN 0.342 nan 8.230 nan 0.000 0.478 49 S N -1.627 114.084 115.700 0.018 0.000 2.579 49 S HA -0.000 4.469 4.470 -0.002 0.000 0.275 49 S C 0.099 174.748 174.600 0.082 0.000 1.345 49 S CA -0.428 57.804 58.200 0.054 0.000 1.031 49 S CB 0.473 63.699 63.200 0.042 0.000 0.892 49 S HN 0.393 nan 8.310 nan 0.000 0.529 50 H N 1.311 120.398 119.070 0.029 0.000 3.107 50 H HA 0.362 4.917 4.556 -0.002 0.000 0.301 50 H C 1.533 176.877 175.328 0.027 0.000 0.981 50 H CA 1.545 57.614 56.048 0.035 0.000 1.443 50 H CB -0.508 29.271 29.762 0.028 0.000 1.479 50 H HN 1.259 nan 8.280 nan 0.000 0.564 51 G N 3.398 111.998 108.800 -0.335 0.000 2.132 51 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.228 51 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.228 51 G C 0.331 175.180 174.900 -0.085 0.000 1.000 51 G CA 0.273 45.238 45.100 -0.224 0.000 0.693 51 G HN 0.871 nan 8.290 nan 0.000 0.515 52 S N -0.003 115.662 115.700 -0.058 0.000 2.533 52 S HA 0.572 5.040 4.470 -0.002 0.000 0.282 52 S C 1.832 176.401 174.600 -0.052 0.000 1.304 52 S CA 0.744 58.919 58.200 -0.041 0.000 1.063 52 S CB 0.968 64.154 63.200 -0.024 0.000 0.881 52 S HN 1.628 nan 8.310 nan 0.000 0.493 53 A N 4.429 127.211 122.820 -0.064 0.000 2.015 53 A HA -0.058 4.261 4.320 -0.002 0.000 0.219 53 A C 2.121 179.649 177.584 -0.093 0.000 1.163 53 A CA 1.360 53.358 52.037 -0.064 0.000 0.646 53 A CB -0.611 18.354 19.000 -0.059 0.000 0.806 53 A HN 0.929 nan 8.150 nan 0.000 0.448 54 Q N -0.531 119.163 119.800 -0.175 0.000 2.084 54 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 54 Q C 2.044 177.931 176.000 -0.188 0.000 0.978 54 Q CA 1.772 57.349 55.803 -0.377 0.000 0.844 54 Q CB -0.178 28.108 28.738 -0.754 0.000 0.898 54 Q HN 0.500 nan 8.270 nan 0.000 0.426 55 V N 0.898 120.801 119.914 -0.019 0.000 2.358 55 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 55 V C 2.153 178.321 176.094 0.124 0.000 1.047 55 V CA 1.401 63.800 62.300 0.164 0.000 1.035 55 V CB -0.444 31.479 31.823 0.166 0.000 0.658 55 V HN 0.233 nan 8.190 nan 0.000 0.452 56 K N 0.836 121.261 120.400 0.042 0.000 2.032 56 K HA -0.137 4.181 4.320 -0.002 0.000 0.209 56 K C 2.291 178.919 176.600 0.045 0.000 1.048 56 K CA 1.740 58.042 56.287 0.024 0.000 0.927 56 K CB -1.168 31.326 32.500 -0.009 0.000 0.712 56 K HN 0.528 nan 8.250 nan 0.000 0.441 57 G N 0.194 109.020 108.800 0.043 0.000 2.440 57 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.218 57 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.218 57 G C 1.575 176.561 174.900 0.144 0.000 1.154 57 G CA 1.389 46.527 45.100 0.063 0.000 0.767 57 G HN 0.412 nan 8.290 nan 0.000 0.552 58 H N 0.510 119.656 119.070 0.127 0.000 2.363 58 H HA 0.078 4.633 4.556 -0.002 0.000 0.301 58 H C 2.722 178.147 175.328 0.161 0.000 1.074 58 H CA 1.644 57.829 56.048 0.229 0.000 1.354 58 H CB -0.507 29.527 29.762 0.454 0.000 1.397 58 H HN 0.232 nan 8.280 nan 0.000 0.516 59 G N 0.688 109.542 108.800 0.090 0.000 2.442 59 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.219 59 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.219 59 G C 1.730 176.630 174.900 -0.001 0.000 1.141 59 G CA 0.768 45.878 45.100 0.018 0.000 0.763 59 G HN 0.358 nan 8.290 nan 0.000 0.554 60 K N 0.735 121.143 120.400 0.013 0.000 2.026 60 K HA -0.100 4.219 4.320 -0.002 0.000 0.208 60 K C 2.544 179.154 176.600 0.017 0.000 1.048 60 K CA 1.251 57.548 56.287 0.016 0.000 0.929 60 K CB -0.187 32.324 32.500 0.018 0.000 0.713 60 K HN 0.231 nan 8.250 nan 0.000 0.439 61 K N 0.387 120.784 120.400 -0.005 0.000 2.057 61 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 61 K C 2.160 178.746 176.600 -0.022 0.000 1.049 61 K CA 1.322 57.607 56.287 -0.002 0.000 0.931 61 K CB -0.304 32.205 32.500 0.016 0.000 0.714 61 K HN 0.018 nan 8.250 nan 0.000 0.440 62 V N 1.814 121.668 119.914 -0.100 0.000 2.358 62 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 62 V C 2.564 178.693 176.094 0.058 0.000 1.047 62 V CA 1.953 64.226 62.300 -0.046 0.000 1.035 62 V CB -0.791 30.972 31.823 -0.100 0.000 0.658 62 V HN 0.343 nan 8.190 nan 0.000 0.452 63 A N 0.035 122.915 122.820 0.101 0.000 1.883 63 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 63 A C 1.992 179.713 177.584 0.227 0.000 1.186 63 A CA 2.152 54.330 52.037 0.234 0.000 0.624 63 A CB -0.732 18.379 19.000 0.184 0.000 0.822 63 A HN 0.522 nan 8.150 nan 0.000 0.444 64 D N -0.021 120.459 120.400 0.134 0.000 2.123 64 D HA -0.080 4.559 4.640 -0.002 0.000 0.196 64 D C 2.196 178.550 176.300 0.091 0.000 0.992 64 D CA 1.597 55.665 54.000 0.114 0.000 0.833 64 D CB -0.387 40.460 40.800 0.079 0.000 0.954 64 D HN 0.439 nan 8.370 nan 0.000 0.455 65 A N 0.348 123.208 122.820 0.067 0.000 1.898 65 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 65 A C 2.377 179.956 177.584 -0.008 0.000 1.181 65 A CA 0.756 52.816 52.037 0.039 0.000 0.620 65 A CB -0.674 18.351 19.000 0.042 0.000 0.819 65 A HN 0.199 nan 8.150 nan 0.000 0.442 66 L N -0.716 120.487 121.223 -0.034 0.000 2.017 66 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 66 L C 2.791 179.443 176.870 -0.364 0.000 1.073 66 L CA 1.853 56.562 54.840 -0.218 0.000 0.745 66 L CB -1.051 40.840 42.059 -0.279 0.000 0.894 66 L HN 0.342 nan 8.230 nan 0.000 0.432 67 T N -0.657 113.793 114.554 -0.174 0.000 2.759 67 T HA -0.222 4.127 4.350 -0.002 0.000 0.269 67 T C 1.662 176.342 174.700 -0.034 0.000 1.042 67 T CA 1.884 63.965 62.100 -0.031 0.000 1.140 67 T CB -0.341 68.727 68.868 0.333 0.000 0.864 67 T HN 0.288 nan 8.240 nan 0.000 0.455 68 N N 0.919 119.632 118.700 0.022 0.000 2.188 68 N HA 0.032 4.771 4.740 -0.002 0.000 0.184 68 N C 1.843 177.415 175.510 0.104 0.000 1.018 68 N CA 1.120 54.224 53.050 0.089 0.000 0.858 68 N CB -0.306 38.246 38.487 0.109 0.000 0.989 68 N HN 0.360 nan 8.380 nan 0.000 0.426 69 A N -0.366 122.477 122.820 0.038 0.000 1.968 69 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 69 A C 2.231 179.886 177.584 0.118 0.000 1.169 69 A CA 1.086 53.178 52.037 0.091 0.000 0.638 69 A CB -0.532 18.489 19.000 0.034 0.000 0.812 69 A HN 0.165 nan 8.150 nan 0.000 0.446 70 V N -0.153 119.748 119.914 -0.022 0.000 2.358 70 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 70 V C 2.991 179.019 176.094 -0.110 0.000 1.047 70 V CA 1.720 63.926 62.300 -0.156 0.000 1.035 70 V CB -1.196 30.382 31.823 -0.408 0.000 0.658 70 V HN 0.567 nan 8.190 nan 0.000 0.452 71 A N -1.348 121.402 122.820 -0.118 0.000 2.070 71 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 71 A C 1.690 179.011 177.584 -0.439 0.000 1.159 71 A CA 1.457 53.349 52.037 -0.242 0.000 0.656 71 A CB -0.482 18.375 19.000 -0.237 0.000 0.800 71 A HN 0.701 nan 8.150 nan 0.000 0.453 72 H N -1.594 117.479 119.070 0.005 0.000 2.492 72 H HA 0.188 4.743 4.556 -0.002 0.000 0.264 72 H C 1.393 176.734 175.328 0.022 0.000 1.150 72 H CA 0.146 56.201 56.048 0.011 0.000 0.962 72 H CB 0.246 30.015 29.762 0.010 0.000 1.766 72 H HN 0.206 nan 8.280 nan 0.000 0.589 73 V N 0.788 120.745 119.914 0.071 0.000 2.511 73 V HA -0.247 3.872 4.120 -0.002 0.000 0.257 73 V C 1.264 177.404 176.094 0.077 0.000 1.088 73 V CA 2.178 64.527 62.300 0.081 0.000 1.098 73 V CB 0.063 31.896 31.823 0.016 0.000 0.674 73 V HN 0.452 nan 8.190 nan 0.000 0.470 74 D N -0.963 119.477 120.400 0.067 0.000 2.339 74 D HA 0.062 4.701 4.640 -0.002 0.000 0.217 74 D C 0.392 176.727 176.300 0.060 0.000 1.050 74 D CA 0.634 54.666 54.000 0.055 0.000 0.856 74 D CB 0.428 41.252 40.800 0.040 0.000 0.922 74 D HN 0.584 nan 8.370 nan 0.000 0.518 75 D N -0.161 120.287 120.400 0.080 0.000 3.216 75 D HA 0.111 4.750 4.640 -0.002 0.000 0.348 75 D C 1.372 177.694 176.300 0.035 0.000 1.407 75 D CA -0.084 53.946 54.000 0.049 0.000 0.744 75 D CB 0.062 40.892 40.800 0.050 0.000 1.264 75 D HN -0.204 nan 8.370 nan 0.000 0.543 76 M N -0.007 119.618 119.600 0.041 0.000 2.108 76 M HA -0.026 4.453 4.480 -0.002 0.000 0.261 76 M C -0.835 175.453 176.300 -0.020 0.000 1.066 76 M CA 1.776 57.087 55.300 0.018 0.000 1.107 76 M CB -1.098 31.507 32.600 0.009 0.000 1.356 76 M HN 0.131 nan 8.290 nan 0.000 0.406 77 P HA -0.139 nan 4.420 nan 0.000 0.216 77 P C 0.799 178.080 177.300 -0.031 0.000 1.153 77 P CA 1.272 64.352 63.100 -0.033 0.000 0.858 77 P CB -0.191 31.492 31.700 -0.028 0.000 0.789 78 N N -0.672 118.008 118.700 -0.034 0.000 2.173 78 N HA -0.035 4.704 4.740 -0.002 0.000 0.184 78 N C 1.793 177.259 175.510 -0.073 0.000 1.025 78 N CA 1.356 54.378 53.050 -0.047 0.000 0.852 78 N CB -0.983 37.475 38.487 -0.047 0.000 0.998 78 N HN 0.017 nan 8.380 nan 0.000 0.427 79 A N 1.151 123.910 122.820 -0.101 0.000 2.024 79 A HA -0.047 4.272 4.320 -0.002 0.000 0.220 79 A C 2.037 179.586 177.584 -0.059 0.000 1.164 79 A CA 1.060 53.013 52.037 -0.140 0.000 0.643 79 A CB -0.450 18.476 19.000 -0.124 0.000 0.806 79 A HN 0.231 nan 8.150 nan 0.000 0.451 80 L N -1.537 119.664 121.223 -0.037 0.000 2.693 80 L HA 0.083 4.422 4.340 -0.002 0.000 0.235 80 L C 2.270 179.137 176.870 -0.006 0.000 1.127 80 L CA 0.285 55.113 54.840 -0.019 0.000 0.914 80 L CB -0.029 42.009 42.059 -0.035 0.000 1.193 80 L HN 0.347 nan 8.230 nan 0.000 0.502 81 S N 1.038 116.731 115.700 -0.011 0.000 2.390 81 S HA -0.360 4.109 4.470 -0.002 0.000 0.234 81 S C 2.179 176.794 174.600 0.025 0.000 1.063 81 S CA 2.165 60.366 58.200 0.002 0.000 1.108 81 S CB -0.024 63.174 63.200 -0.003 0.000 0.975 81 S HN 0.579 nan 8.310 nan 0.000 0.442 82 A N 0.239 123.076 122.820 0.029 0.000 1.933 82 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 82 A C 2.051 179.679 177.584 0.073 0.000 1.175 82 A CA 1.496 53.561 52.037 0.046 0.000 0.628 82 A CB -0.590 18.434 19.000 0.040 0.000 0.814 82 A HN 0.479 nan 8.150 nan 0.000 0.444 83 L N -0.706 120.571 121.223 0.089 0.000 2.240 83 L HA 0.032 4.371 4.340 -0.002 0.000 0.211 83 L C 2.629 179.634 176.870 0.226 0.000 1.106 83 L CA 1.954 56.898 54.840 0.174 0.000 0.793 83 L CB -0.607 41.542 42.059 0.150 0.000 0.927 83 L HN 0.379 nan 8.230 nan 0.000 0.446 84 S N -1.152 114.609 115.700 0.101 0.000 2.406 84 S HA -0.139 4.330 4.470 -0.002 0.000 0.228 84 S C 1.652 176.264 174.600 0.019 0.000 1.020 84 S CA 1.138 59.373 58.200 0.058 0.000 0.965 84 S CB -0.126 63.075 63.200 0.002 0.000 0.798 84 S HN 0.459 nan 8.310 nan 0.000 0.488 85 D N 1.069 121.478 120.400 0.015 0.000 2.103 85 D HA -0.046 4.593 4.640 -0.002 0.000 0.199 85 D C 1.974 178.252 176.300 -0.037 0.000 0.978 85 D CA 0.891 54.883 54.000 -0.014 0.000 0.829 85 D CB -0.497 40.372 40.800 0.116 0.000 0.981 85 D HN 0.360 nan 8.370 nan 0.000 0.464 86 L N 0.507 121.747 121.223 0.028 0.000 2.012 86 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 86 L C 2.117 178.920 176.870 -0.112 0.000 1.073 86 L CA 1.906 56.729 54.840 -0.027 0.000 0.748 86 L CB -0.357 41.685 42.059 -0.029 0.000 0.891 86 L HN 0.053 nan 8.230 nan 0.000 0.431 87 H N -0.961 118.103 119.070 -0.011 0.000 2.395 87 H HA 0.074 4.629 4.556 -0.001 0.000 0.299 87 H C 2.158 177.357 175.328 -0.215 0.000 1.070 87 H CA 1.298 57.367 56.048 0.034 0.000 1.356 87 H CB -0.218 29.695 29.762 0.251 0.000 1.401 87 H HN 0.510 nan 8.280 nan 0.000 0.524 88 A N -0.068 122.570 122.820 -0.302 0.000 1.929 88 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 88 A C 1.503 178.699 177.584 -0.646 0.000 1.176 88 A CA 1.598 53.147 52.037 -0.814 0.000 0.628 88 A CB -0.374 18.216 19.000 -0.683 0.000 0.816 88 A HN 0.552 nan 8.150 nan 0.000 0.444 89 H N -2.178 116.782 119.070 -0.184 0.000 2.506 89 H HA 0.199 4.753 4.556 -0.002 0.000 0.289 89 H C 2.029 177.289 175.328 -0.113 0.000 1.009 89 H CA 1.022 56.992 56.048 -0.131 0.000 1.303 89 H CB 0.427 30.143 29.762 -0.077 0.000 1.453 89 H HN 0.420 nan 8.280 nan 0.000 0.526 90 K N 0.910 121.302 120.400 -0.014 0.000 2.218 90 K HA 0.094 4.413 4.320 -0.002 0.000 0.214 90 K C 1.772 178.325 176.600 -0.077 0.000 1.033 90 K CA 0.191 56.453 56.287 -0.042 0.000 0.949 90 K CB 0.183 32.657 32.500 -0.043 0.000 0.993 90 K HN 0.054 nan 8.250 nan 0.000 0.464 91 L N 1.002 122.154 121.223 -0.118 0.000 2.046 91 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 91 L C 0.734 177.588 176.870 -0.027 0.000 1.077 91 L CA 0.998 55.775 54.840 -0.106 0.000 0.747 91 L CB -0.489 41.441 42.059 -0.216 0.000 0.896 91 L HN 0.317 nan 8.230 nan 0.000 0.432 92 R N -0.330 120.128 120.500 -0.070 0.000 3.322 92 R HA -0.146 4.193 4.340 -0.002 0.000 0.253 92 R C -0.548 175.843 176.300 0.152 0.000 0.987 92 R CA -0.148 55.903 56.100 -0.083 0.000 0.666 92 R CB -1.856 28.398 30.300 -0.076 0.000 1.072 92 R HN 0.099 nan 8.270 nan 0.000 0.447 93 V N 1.080 121.111 119.914 0.194 0.000 2.599 93 V HA -0.048 4.071 4.120 -0.002 0.000 0.300 93 V C 1.248 177.529 176.094 0.311 0.000 1.034 93 V CA 0.126 62.405 62.300 -0.035 0.000 1.115 93 V CB 0.960 32.633 31.823 -0.249 0.000 0.934 93 V HN 0.241 nan 8.190 nan 0.000 0.485 94 D N 6.470 127.008 120.400 0.231 0.000 2.455 94 D HA 0.047 4.686 4.640 -0.002 0.000 0.241 94 D C -1.517 174.911 176.300 0.213 0.000 1.138 94 D CA -1.259 52.900 54.000 0.265 0.000 0.877 94 D CB 1.874 42.819 40.800 0.242 0.000 1.187 94 D HN 0.259 nan 8.370 nan 0.000 0.451 95 P HA -0.199 nan 4.420 nan 0.000 0.217 95 P C 1.559 178.944 177.300 0.141 0.000 1.151 95 P CA 1.166 64.274 63.100 0.013 0.000 0.849 95 P CB -0.017 31.564 31.700 -0.197 0.000 0.787 96 V N -2.354 117.607 119.914 0.079 0.000 2.688 96 V HA -0.251 3.868 4.120 -0.002 0.000 0.256 96 V C 1.468 177.573 176.094 0.019 0.000 1.084 96 V CA 2.191 64.515 62.300 0.040 0.000 1.103 96 V CB -1.920 29.918 31.823 0.025 0.000 0.688 96 V HN 0.039 nan 8.190 nan 0.000 0.480 97 N N 0.235 118.944 118.700 0.015 0.000 2.459 97 N HA 0.103 4.842 4.740 -0.002 0.000 0.181 97 N C 1.324 176.694 175.510 -0.232 0.000 1.046 97 N CA 1.331 54.300 53.050 -0.136 0.000 0.904 97 N CB -0.436 37.926 38.487 -0.207 0.000 0.964 97 N HN 0.602 nan 8.380 nan 0.000 0.444 98 F N 1.339 121.205 119.950 -0.140 0.000 2.186 98 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 98 F C 2.245 177.971 175.800 -0.122 0.000 1.090 98 F CA 0.813 58.728 58.000 -0.141 0.000 1.307 98 F CB -0.141 38.754 39.000 -0.176 0.000 1.019 98 F HN 0.055 nan 8.300 nan 0.000 0.489 99 K N 0.934 121.359 120.400 0.042 0.000 2.211 99 K HA -0.112 4.207 4.320 -0.002 0.000 0.203 99 K C 1.560 178.103 176.600 -0.095 0.000 1.050 99 K CA 1.549 57.824 56.287 -0.020 0.000 0.945 99 K CB -0.642 31.837 32.500 -0.034 0.000 0.732 99 K HN 0.311 nan 8.250 nan 0.000 0.451 100 L N 0.129 121.220 121.223 -0.220 0.000 2.072 100 L HA -0.039 4.300 4.340 -0.002 0.000 0.205 100 L C 2.399 179.163 176.870 -0.177 0.000 1.079 100 L CA 0.371 54.944 54.840 -0.446 0.000 0.752 100 L CB -0.474 41.167 42.059 -0.697 0.000 0.906 100 L HN 0.190 nan 8.230 nan 0.000 0.436 101 L N -0.538 120.609 121.223 -0.127 0.000 2.005 101 L HA -0.120 4.218 4.340 -0.002 0.000 0.207 101 L C 2.635 179.503 176.870 -0.004 0.000 1.072 101 L CA 1.664 56.461 54.840 -0.072 0.000 0.744 101 L CB -0.543 41.444 42.059 -0.120 0.000 0.895 101 L HN 0.054 nan 8.230 nan 0.000 0.433 102 S N -0.972 114.737 115.700 0.014 0.000 2.378 102 S HA -0.369 4.100 4.470 -0.002 0.000 0.229 102 S C 1.967 176.624 174.600 0.096 0.000 1.052 102 S CA 1.851 60.088 58.200 0.062 0.000 1.084 102 S CB -0.754 62.486 63.200 0.066 0.000 0.950 102 S HN 0.785 nan 8.310 nan 0.000 0.440 103 H N 0.499 119.581 119.070 0.020 0.000 2.289 103 H HA -0.114 4.440 4.556 -0.002 0.000 0.296 103 H C 2.164 177.539 175.328 0.078 0.000 1.091 103 H CA 2.017 58.103 56.048 0.062 0.000 1.274 103 H CB -0.797 29.001 29.762 0.060 0.000 1.364 103 H HN 0.424 nan 8.280 nan 0.000 0.490 104 C N 0.043 119.319 119.300 -0.040 0.000 2.432 104 C HA -0.036 4.423 4.460 -0.002 0.000 0.280 104 C C 2.768 177.696 174.990 -0.103 0.000 1.353 104 C CA 0.424 59.384 59.018 -0.097 0.000 1.766 104 C CB -1.162 26.598 27.740 0.033 0.000 1.924 104 C HN 0.534 nan 8.230 nan 0.000 0.509 105 L N 0.407 121.606 121.223 -0.039 0.000 2.056 105 L HA -0.017 4.322 4.340 -0.002 0.000 0.207 105 L C 2.351 179.209 176.870 -0.021 0.000 1.078 105 L CA 1.622 56.472 54.840 0.016 0.000 0.749 105 L CB -1.005 41.107 42.059 0.089 0.000 0.901 105 L HN 0.306 nan 8.230 nan 0.000 0.433 106 L N -1.901 119.298 121.223 -0.041 0.000 2.046 106 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 106 L C 2.404 179.066 176.870 -0.347 0.000 1.077 106 L CA 0.831 55.618 54.840 -0.088 0.000 0.747 106 L CB -0.381 41.703 42.059 0.042 0.000 0.896 106 L HN 0.086 nan 8.230 nan 0.000 0.432 107 V N -0.593 119.116 119.914 -0.342 0.000 2.358 107 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 107 V C 2.536 178.428 176.094 -0.336 0.000 1.047 107 V CA 2.215 64.298 62.300 -0.363 0.000 1.035 107 V CB -0.555 31.071 31.823 -0.328 0.000 0.658 107 V HN 0.483 nan 8.190 nan 0.000 0.452 108 T N 0.637 115.044 114.554 -0.246 0.000 2.708 108 T HA -0.158 4.191 4.350 -0.002 0.000 0.266 108 T C 1.891 176.436 174.700 -0.257 0.000 1.037 108 T CA 1.684 63.671 62.100 -0.188 0.000 1.146 108 T CB -0.332 68.466 68.868 -0.116 0.000 0.865 108 T HN 0.294 nan 8.240 nan 0.000 0.435 109 L N 0.837 121.881 121.223 -0.300 0.000 2.046 109 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 109 L C 3.099 179.680 176.870 -0.482 0.000 1.077 109 L CA 1.274 55.929 54.840 -0.309 0.000 0.747 109 L CB -0.782 41.208 42.059 -0.115 0.000 0.896 109 L HN 0.243 nan 8.230 nan 0.000 0.432 110 A N 0.199 122.483 122.820 -0.893 0.000 1.908 110 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 110 A C 2.474 179.767 177.584 -0.485 0.000 1.181 110 A CA 1.931 53.331 52.037 -1.061 0.000 0.627 110 A CB -0.773 17.518 19.000 -1.182 0.000 0.818 110 A HN 0.417 nan 8.150 nan 0.000 0.445 111 A N -2.279 120.284 122.820 -0.429 0.000 2.121 111 A HA -0.087 4.231 4.320 -0.002 0.000 0.218 111 A C 1.890 179.157 177.584 -0.528 0.000 1.154 111 A CA 1.386 53.174 52.037 -0.415 0.000 0.679 111 A CB -0.582 18.161 19.000 -0.429 0.000 0.795 111 A HN 0.702 nan 8.150 nan 0.000 0.458 112 H N -1.772 117.066 119.070 -0.387 0.000 2.855 112 H HA 0.322 4.877 4.556 -0.002 0.000 0.259 112 H C -0.085 175.116 175.328 -0.211 0.000 0.972 112 H CA 0.278 56.107 56.048 -0.365 0.000 1.213 112 H CB 0.515 29.832 29.762 -0.742 0.000 1.451 112 H HN 0.293 nan 8.280 nan 0.000 0.484 113 L N 3.267 124.454 121.223 -0.060 0.000 2.784 113 L HA 0.203 4.542 4.340 -0.002 0.000 0.241 113 L C -1.707 175.191 176.870 0.047 0.000 1.352 113 L CA -1.232 53.616 54.840 0.013 0.000 0.911 113 L CB 1.305 43.402 42.059 0.063 0.000 1.227 113 L HN -0.046 nan 8.230 nan 0.000 0.501 114 P HA -0.200 nan 4.420 nan 0.000 0.215 114 P C 1.434 178.774 177.300 0.067 0.000 1.153 114 P CA 1.440 64.560 63.100 0.034 0.000 0.853 114 P CB 0.552 32.245 31.700 -0.010 0.000 0.788 115 A N 0.930 123.778 122.820 0.047 0.000 1.930 115 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 115 A C 2.121 179.740 177.584 0.058 0.000 1.175 115 A CA 1.417 53.480 52.037 0.043 0.000 0.627 115 A CB -0.767 18.250 19.000 0.028 0.000 0.815 115 A HN 0.216 nan 8.150 nan 0.000 0.443 116 E N -1.204 119.045 120.200 0.081 0.000 2.250 116 E HA -0.006 4.343 4.350 -0.002 0.000 0.192 116 E C 0.265 176.935 176.600 0.118 0.000 0.986 116 E CA -0.024 56.428 56.400 0.087 0.000 0.849 116 E CB -0.450 29.302 29.700 0.088 0.000 0.797 116 E HN 0.513 nan 8.360 nan 0.000 0.482 117 F N 4.427 124.379 119.950 0.002 0.000 2.626 117 F HA 0.018 4.544 4.527 -0.001 0.000 0.374 117 F C 0.635 176.452 175.800 0.028 0.000 1.184 117 F CA -0.115 57.886 58.000 0.002 0.000 1.339 117 F CB -0.502 38.474 39.000 -0.040 0.000 1.730 117 F HN -0.196 nan 8.300 nan 0.000 0.650 118 T N 0.296 114.762 114.554 -0.147 0.000 2.874 118 T HA 0.295 4.644 4.350 -0.002 0.000 0.281 118 T C -1.527 173.054 174.700 -0.198 0.000 0.994 118 T CA -1.803 60.229 62.100 -0.112 0.000 1.015 118 T CB 1.570 70.407 68.868 -0.051 0.000 1.028 118 T HN 0.051 nan 8.240 nan 0.000 0.523 119 P HA -0.080 nan 4.420 nan 0.000 0.216 119 P C 1.615 178.845 177.300 -0.115 0.000 1.153 119 P CA 1.755 64.799 63.100 -0.094 0.000 0.858 119 P CB -0.301 31.366 31.700 -0.054 0.000 0.789 120 A N -0.873 121.893 122.820 -0.090 0.000 1.898 120 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 120 A C 2.355 179.893 177.584 -0.075 0.000 1.181 120 A CA 1.725 53.719 52.037 -0.071 0.000 0.620 120 A CB -1.606 17.366 19.000 -0.047 0.000 0.819 120 A HN 0.032 nan 8.150 nan 0.000 0.442 121 V N -0.441 119.410 119.914 -0.105 0.000 2.358 121 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 121 V C 2.414 178.433 176.094 -0.125 0.000 1.047 121 V CA 2.247 64.487 62.300 -0.100 0.000 1.035 121 V CB -1.045 30.724 31.823 -0.091 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.243 119.028 119.070 -0.474 0.000 2.319 122 H HA -0.218 4.337 4.556 -0.001 0.000 0.297 122 H C 2.238 177.482 175.328 -0.140 0.000 1.097 122 H CA 1.581 57.302 56.048 -0.544 0.000 1.285 122 H CB 0.077 29.424 29.762 -0.693 0.000 1.368 122 H HN 0.422 nan 8.280 nan 0.000 0.495 123 A N 0.004 122.802 122.820 -0.037 0.000 1.902 123 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 123 A C 2.595 180.200 177.584 0.034 0.000 1.181 123 A CA 1.693 53.700 52.037 -0.051 0.000 0.623 123 A CB -0.706 18.240 19.000 -0.090 0.000 0.818 123 A HN 0.493 nan 8.150 nan 0.000 0.443 124 S N -0.237 115.484 115.700 0.035 0.000 2.355 124 S HA -0.051 4.417 4.470 -0.002 0.000 0.222 124 S C 1.826 176.506 174.600 0.135 0.000 1.031 124 S CA 1.291 59.526 58.200 0.059 0.000 0.993 124 S CB -0.400 62.812 63.200 0.020 0.000 0.859 124 S HN 0.499 nan 8.310 nan 0.000 0.453 125 L N 0.914 122.237 121.223 0.167 0.000 2.141 125 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 125 L C 2.294 179.351 176.870 0.313 0.000 1.094 125 L CA 1.341 56.346 54.840 0.275 0.000 0.763 125 L CB -0.425 41.812 42.059 0.296 0.000 0.908 125 L HN 0.300 nan 8.230 nan 0.000 0.437 126 D N -0.030 120.524 120.400 0.256 0.000 2.103 126 D HA -0.163 4.476 4.640 -0.002 0.000 0.199 126 D C 2.156 178.545 176.300 0.148 0.000 0.978 126 D CA 1.196 55.325 54.000 0.215 0.000 0.829 126 D CB 0.224 41.158 40.800 0.223 0.000 0.981 126 D HN 0.049 nan 8.370 nan 0.000 0.464 127 K N -0.624 119.853 120.400 0.129 0.000 2.063 127 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 127 K C 2.041 178.714 176.600 0.121 0.000 1.048 127 K CA 1.061 57.406 56.287 0.095 0.000 0.928 127 K CB -0.370 32.176 32.500 0.076 0.000 0.713 127 K HN 0.177 nan 8.250 nan 0.000 0.442 128 F N 1.915 121.875 119.950 0.017 0.000 2.069 128 F HA -0.199 4.326 4.527 -0.003 0.000 0.298 128 F C 1.779 177.575 175.800 -0.007 0.000 1.113 128 F CA 1.460 59.459 58.000 -0.001 0.000 1.214 128 F CB -0.397 38.605 39.000 0.003 0.000 0.978 128 F HN -0.109 nan 8.300 nan 0.000 0.474 129 L N -0.067 121.111 121.223 -0.075 0.000 2.131 129 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 129 L C 2.755 179.529 176.870 -0.160 0.000 1.092 129 L CA 1.085 55.814 54.840 -0.185 0.000 0.759 129 L CB -1.161 40.913 42.059 0.024 0.000 0.903 129 L HN 0.310 nan 8.230 nan 0.000 0.435 130 A N -0.821 121.951 122.820 -0.081 0.000 1.933 130 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 130 A C 2.510 180.013 177.584 -0.135 0.000 1.175 130 A CA 2.081 54.072 52.037 -0.077 0.000 0.628 130 A CB -0.476 18.506 19.000 -0.031 0.000 0.814 130 A HN 0.369 nan 8.150 nan 0.000 0.444 131 S N -0.573 115.032 115.700 -0.159 0.000 2.357 131 S HA -0.090 4.379 4.470 -0.002 0.000 0.221 131 S C 1.929 176.383 174.600 -0.244 0.000 1.031 131 S CA 1.237 59.335 58.200 -0.170 0.000 0.982 131 S CB -0.426 62.702 63.200 -0.121 0.000 0.853 131 S HN 0.333 nan 8.310 nan 0.000 0.458 132 V N 1.931 121.623 119.914 -0.371 0.000 2.255 132 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 132 V C 2.450 178.381 176.094 -0.273 0.000 1.051 132 V CA 2.053 64.136 62.300 -0.361 0.000 1.018 132 V CB -1.030 30.503 31.823 -0.482 0.000 0.641 132 V HN 0.428 nan 8.190 nan 0.000 0.445 133 S N -0.353 115.199 115.700 -0.247 0.000 2.374 133 S HA -0.236 4.233 4.470 -0.002 0.000 0.227 133 S C 2.041 176.368 174.600 -0.455 0.000 1.037 133 S CA 2.068 60.084 58.200 -0.307 0.000 1.024 133 S CB -0.486 62.622 63.200 -0.152 0.000 0.861 133 S HN 0.718 nan 8.310 nan 0.000 0.456 134 T N 1.762 116.126 114.554 -0.317 0.000 2.821 134 T HA -0.019 4.330 4.350 -0.002 0.000 0.267 134 T C 1.925 176.467 174.700 -0.264 0.000 1.046 134 T CA 1.014 62.945 62.100 -0.282 0.000 1.139 134 T CB -0.324 68.433 68.868 -0.185 0.000 0.871 134 T HN 0.187 nan 8.240 nan 0.000 0.454 135 V N 1.613 121.388 119.914 -0.231 0.000 2.307 135 V HA -0.073 4.046 4.120 -0.002 0.000 0.245 135 V C 2.442 178.418 176.094 -0.197 0.000 1.045 135 V CA 1.405 63.600 62.300 -0.175 0.000 1.024 135 V CB -0.623 31.115 31.823 -0.143 0.000 0.651 135 V HN 0.449 nan 8.190 nan 0.000 0.449 136 L N -0.413 120.644 121.223 -0.277 0.000 2.353 136 L HA -0.143 4.196 4.340 -0.002 0.000 0.220 136 L C 2.154 178.828 176.870 -0.326 0.000 1.133 136 L CA 1.500 56.165 54.840 -0.291 0.000 0.798 136 L CB -0.565 41.283 42.059 -0.352 0.000 0.922 136 L HN 0.344 nan 8.230 nan 0.000 0.445 137 T N -1.981 112.279 114.554 -0.490 0.000 3.010 137 T HA 0.008 4.357 4.350 -0.002 0.000 0.257 137 T C 1.868 176.401 174.700 -0.279 0.000 1.020 137 T CA 0.705 62.421 62.100 -0.639 0.000 0.938 137 T CB 0.262 68.567 68.868 -0.938 0.000 1.049 137 T HN 0.450 nan 8.240 nan 0.000 0.522 138 S N 1.834 117.436 115.700 -0.163 0.000 2.399 138 S HA -0.062 4.407 4.470 -0.002 0.000 0.231 138 S C 1.489 176.086 174.600 -0.005 0.000 1.022 138 S CA 0.911 59.059 58.200 -0.086 0.000 0.983 138 S CB -0.314 62.838 63.200 -0.080 0.000 0.803 138 S HN 0.403 nan 8.310 nan 0.000 0.480 139 K N -0.207 120.218 120.400 0.043 0.000 2.437 139 K HA 0.329 4.648 4.320 -0.002 0.000 0.205 139 K C 0.560 177.203 176.600 0.071 0.000 1.026 139 K CA -0.205 56.107 56.287 0.041 0.000 1.153 139 K CB -0.077 32.412 32.500 -0.019 0.000 0.863 139 K HN 0.425 nan 8.250 nan 0.000 0.502 140 Y N 1.648 121.890 120.300 -0.097 0.000 2.242 140 Y HA -0.182 4.367 4.550 -0.002 0.000 0.291 140 Y C 1.046 176.936 175.900 -0.016 0.000 1.137 140 Y CA 0.665 58.724 58.100 -0.068 0.000 1.181 140 Y CB 0.352 38.770 38.460 -0.069 0.000 0.989 140 Y HN 0.105 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.581 120.500 0.135 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.149 56.100 0.082 0.000 0.921 141 R CB 0.000 30.344 30.300 0.073 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535