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 1y5k_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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 3.612 124.850 121.223 0.024 0.000 2.380 2 L HA 0.582 4.920 4.340 -0.002 0.000 0.273 2 L C 0.764 177.650 176.870 0.027 0.000 1.138 2 L CA 0.212 55.076 54.840 0.039 0.000 0.832 2 L CB 1.570 43.671 42.059 0.070 0.000 1.124 2 L HN 0.899 nan 8.230 nan 0.000 0.454 3 S N 2.313 118.027 115.700 0.023 0.000 2.722 3 S HA 0.489 4.958 4.470 -0.002 0.000 0.292 3 S C -2.043 172.565 174.600 0.013 0.000 1.135 3 S CA -1.395 56.813 58.200 0.014 0.000 1.003 3 S CB 1.672 64.877 63.200 0.009 0.000 1.067 3 S HN 0.341 nan 8.310 nan 0.000 0.546 4 P HA -0.063 nan 4.420 nan 0.000 0.216 4 P C 1.564 178.866 177.300 0.004 0.000 1.153 4 P CA 2.050 65.154 63.100 0.006 0.000 0.858 4 P CB -0.260 31.442 31.700 0.004 0.000 0.789 5 A N -0.090 122.731 122.820 0.003 0.000 1.877 5 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 5 A C 2.055 179.639 177.584 0.001 0.000 1.186 5 A CA 2.039 54.076 52.037 0.000 0.000 0.620 5 A CB -1.461 17.538 19.000 -0.002 0.000 0.822 5 A HN 0.098 nan 8.150 nan 0.000 0.443 6 D N -0.123 120.282 120.400 0.007 0.000 2.116 6 D HA -0.164 4.474 4.640 -0.002 0.000 0.193 6 D C 1.918 178.219 176.300 0.001 0.000 0.998 6 D CA 1.625 55.634 54.000 0.015 0.000 0.836 6 D CB -0.263 40.559 40.800 0.036 0.000 0.951 6 D HN 0.510 nan 8.370 nan 0.000 0.449 7 K N -0.037 120.364 120.400 0.002 0.000 2.057 7 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 7 K C 2.262 178.843 176.600 -0.032 0.000 1.050 7 K CA 1.155 57.432 56.287 -0.016 0.000 0.935 7 K CB -0.120 32.380 32.500 0.000 0.000 0.715 7 K HN 0.022 nan 8.250 nan 0.000 0.439 8 T N 1.055 115.600 114.554 -0.016 0.000 2.708 8 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 8 T C 1.473 176.165 174.700 -0.013 0.000 1.037 8 T CA 1.522 63.615 62.100 -0.012 0.000 1.146 8 T CB -0.386 68.479 68.868 -0.005 0.000 0.865 8 T HN 0.330 nan 8.240 nan 0.000 0.435 9 N N 0.441 119.134 118.700 -0.011 0.000 2.069 9 N HA -0.113 4.626 4.740 -0.002 0.000 0.191 9 N C 1.853 177.357 175.510 -0.011 0.000 1.031 9 N CA 1.127 54.173 53.050 -0.006 0.000 0.852 9 N CB -0.252 38.232 38.487 -0.004 0.000 1.018 9 N HN 0.123 nan 8.380 nan 0.000 0.423 10 V N 1.554 121.434 119.914 -0.057 0.000 2.427 10 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 10 V C 2.078 178.127 176.094 -0.076 0.000 1.051 10 V CA 1.525 63.744 62.300 -0.135 0.000 1.048 10 V CB -0.362 31.225 31.823 -0.393 0.000 0.666 10 V HN 0.276 nan 8.190 nan 0.000 0.456 11 K N -0.028 120.337 120.400 -0.059 0.000 2.148 11 K HA -0.087 4.232 4.320 -0.002 0.000 0.204 11 K C 2.258 178.884 176.600 0.042 0.000 1.050 11 K CA 1.367 57.648 56.287 -0.009 0.000 0.942 11 K CB -0.266 32.222 32.500 -0.019 0.000 0.724 11 K HN 0.494 nan 8.250 nan 0.000 0.446 12 A N 1.442 124.281 122.820 0.031 0.000 1.855 12 A HA -0.013 4.306 4.320 -0.002 0.000 0.213 12 A C 2.378 179.997 177.584 0.058 0.000 1.195 12 A CA 1.525 53.584 52.037 0.037 0.000 0.610 12 A CB -0.691 18.324 19.000 0.025 0.000 0.837 12 A HN 0.283 nan 8.150 nan 0.000 0.444 13 A N -1.456 121.410 122.820 0.077 0.000 1.883 13 A HA -0.217 4.101 4.320 -0.002 0.000 0.217 13 A C 2.163 179.815 177.584 0.113 0.000 1.186 13 A CA 1.461 53.560 52.037 0.104 0.000 0.624 13 A CB -0.970 18.115 19.000 0.140 0.000 0.822 13 A HN 0.812 nan 8.150 nan 0.000 0.444 14 W N 0.608 121.893 121.300 -0.025 0.000 2.363 14 W HA -0.126 4.533 4.660 -0.001 0.000 0.296 14 W C 2.200 178.716 176.519 -0.005 0.000 1.212 14 W CA 1.466 58.799 57.345 -0.020 0.000 1.260 14 W CB -0.487 28.923 29.460 -0.084 0.000 1.131 14 W HN 0.419 nan 8.180 nan 0.000 0.530 15 G N 0.815 109.671 108.800 0.094 0.000 2.469 15 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.220 15 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.220 15 G C 1.616 176.490 174.900 -0.042 0.000 1.136 15 G CA 0.839 45.952 45.100 0.021 0.000 0.759 15 G HN 0.072 nan 8.290 nan 0.000 0.562 16 K N 0.199 120.575 120.400 -0.040 0.000 2.116 16 K HA 0.080 4.399 4.320 -0.002 0.000 0.203 16 K C 2.663 179.219 176.600 -0.073 0.000 1.052 16 K CA 0.474 56.742 56.287 -0.031 0.000 0.952 16 K CB -0.764 31.740 32.500 0.006 0.000 0.729 16 K HN 0.265 nan 8.250 nan 0.000 0.446 17 V N 0.989 120.785 119.914 -0.197 0.000 2.317 17 V HA -0.280 3.839 4.120 -0.002 0.000 0.251 17 V C 1.836 177.764 176.094 -0.277 0.000 1.065 17 V CA 1.910 64.027 62.300 -0.305 0.000 1.049 17 V CB -1.390 29.908 31.823 -0.875 0.000 0.651 17 V HN 0.598 nan 8.190 nan 0.000 0.450 18 G N -0.121 108.519 108.800 -0.267 0.000 2.634 18 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.309 18 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.309 18 G C 0.497 175.246 174.900 -0.252 0.000 1.265 18 G CA 0.527 45.513 45.100 -0.190 0.000 0.998 18 G HN 1.593 nan 8.290 nan 0.000 0.551 19 A N -0.264 122.376 122.820 -0.301 0.000 3.168 19 A HA 0.609 4.927 4.320 -0.002 0.000 0.260 19 A C 0.671 177.845 177.584 -0.684 0.000 1.598 19 A CA 0.594 52.403 52.037 -0.380 0.000 1.285 19 A CB -0.375 18.430 19.000 -0.325 0.000 1.149 19 A HN 0.709 nan 8.150 nan 0.000 0.630 20 H N -0.383 118.410 119.070 -0.462 0.000 3.540 20 H HA 0.229 4.784 4.556 -0.002 0.000 0.259 20 H C 2.006 176.813 175.328 -0.869 0.000 1.197 20 H CA 0.594 56.183 56.048 -0.765 0.000 1.136 20 H CB 0.258 29.350 29.762 -1.117 0.000 1.605 20 H HN 0.605 nan 8.280 nan 0.000 0.657 21 A N 1.155 123.702 122.820 -0.455 0.000 1.870 21 A HA -0.224 4.094 4.320 -0.002 0.000 0.219 21 A C 2.629 180.130 177.584 -0.137 0.000 1.224 21 A CA 2.437 54.318 52.037 -0.259 0.000 0.650 21 A CB -1.328 17.636 19.000 -0.060 0.000 0.836 21 A HN 0.440 nan 8.150 nan 0.000 0.454 22 G N -0.574 108.159 108.800 -0.111 0.000 2.513 22 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.219 22 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.219 22 G C 1.524 176.392 174.900 -0.052 0.000 1.160 22 G CA 1.457 46.527 45.100 -0.050 0.000 0.767 22 G HN 0.803 nan 8.290 nan 0.000 0.571 23 E N -0.710 119.419 120.200 -0.118 0.000 2.072 23 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 23 E C 2.180 178.821 176.600 0.069 0.000 0.985 23 E CA 0.869 57.237 56.400 -0.054 0.000 0.801 23 E CB -0.311 29.338 29.700 -0.085 0.000 0.750 23 E HN 0.487 nan 8.360 nan 0.000 0.452 24 Y N 0.649 120.873 120.300 -0.126 0.000 2.293 24 Y HA 0.038 4.587 4.550 -0.002 0.000 0.291 24 Y C 2.557 178.424 175.900 -0.054 0.000 1.137 24 Y CA 0.890 58.903 58.100 -0.144 0.000 1.202 24 Y CB -1.270 37.062 38.460 -0.214 0.000 0.990 24 Y HN 0.201 nan 8.280 nan 0.000 0.537 25 G N -0.217 108.656 108.800 0.122 0.000 2.421 25 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.216 25 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.216 25 G C 1.982 176.890 174.900 0.013 0.000 1.171 25 G CA 1.247 46.387 45.100 0.067 0.000 0.775 25 G HN 0.451 nan 8.290 nan 0.000 0.543 26 A N 0.656 123.489 122.820 0.022 0.000 1.902 26 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 26 A C 2.159 179.745 177.584 0.003 0.000 1.181 26 A CA 2.031 54.075 52.037 0.011 0.000 0.623 26 A CB -0.476 18.532 19.000 0.013 0.000 0.818 26 A HN 0.500 nan 8.150 nan 0.000 0.443 27 E N -0.013 120.206 120.200 0.032 0.000 2.077 27 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 27 E C 2.126 178.720 176.600 -0.012 0.000 0.989 27 E CA 1.112 57.531 56.400 0.032 0.000 0.800 27 E CB -0.301 29.448 29.700 0.081 0.000 0.746 27 E HN 0.513 nan 8.360 nan 0.000 0.452 28 A N 1.094 123.903 122.820 -0.018 0.000 1.892 28 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 28 A C 2.220 179.725 177.584 -0.133 0.000 1.188 28 A CA 1.524 53.528 52.037 -0.056 0.000 0.631 28 A CB -0.781 18.202 19.000 -0.028 0.000 0.822 28 A HN 0.340 nan 8.150 nan 0.000 0.447 29 L N -1.099 120.017 121.223 -0.179 0.000 2.017 29 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 29 L C 2.692 179.291 176.870 -0.452 0.000 1.073 29 L CA 1.866 56.455 54.840 -0.417 0.000 0.745 29 L CB -0.498 41.364 42.059 -0.329 0.000 0.894 29 L HN 0.595 nan 8.230 nan 0.000 0.432 30 E N 0.343 120.470 120.200 -0.122 0.000 2.085 30 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 30 E C 2.350 178.958 176.600 0.013 0.000 0.994 30 E CA 1.229 57.656 56.400 0.045 0.000 0.801 30 E CB 0.089 29.833 29.700 0.075 0.000 0.743 30 E HN 0.351 nan 8.360 nan 0.000 0.453 31 R N -0.040 120.440 120.500 -0.033 0.000 2.091 31 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 31 R C 2.543 178.836 176.300 -0.013 0.000 1.136 31 R CA 1.753 57.840 56.100 -0.022 0.000 0.959 31 R CB -0.356 29.921 30.300 -0.039 0.000 0.856 31 R HN 0.342 nan 8.270 nan 0.000 0.437 32 M N -0.033 119.516 119.600 -0.084 0.000 2.117 32 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 32 M C 1.297 177.636 176.300 0.065 0.000 1.065 32 M CA 1.727 57.021 55.300 -0.011 0.000 1.114 32 M CB 0.033 32.503 32.600 -0.217 0.000 1.361 32 M HN 0.030 nan 8.290 nan 0.000 0.408 33 F N 0.374 120.374 119.950 0.083 0.000 2.234 33 F HA -0.103 4.423 4.527 -0.002 0.000 0.299 33 F C 2.008 177.838 175.800 0.051 0.000 1.087 33 F CA 1.025 59.067 58.000 0.070 0.000 1.340 33 F CB -0.836 38.179 39.000 0.025 0.000 1.031 33 F HN 0.145 nan 8.300 nan 0.000 0.500 34 L N -1.691 119.639 121.223 0.178 0.000 2.162 34 L HA -0.088 4.251 4.340 -0.002 0.000 0.205 34 L C 2.288 179.141 176.870 -0.030 0.000 1.086 34 L CA 0.867 55.751 54.840 0.074 0.000 0.778 34 L CB -0.570 41.517 42.059 0.046 0.000 0.928 34 L HN 0.001 nan 8.230 nan 0.000 0.446 35 S N -0.643 114.978 115.700 -0.132 0.000 2.406 35 S HA 0.079 4.548 4.470 -0.002 0.000 0.224 35 S C 0.370 174.580 174.600 -0.649 0.000 1.030 35 S CA 0.639 58.568 58.200 -0.451 0.000 0.958 35 S CB 0.100 62.891 63.200 -0.682 0.000 0.811 35 S HN 0.175 nan 8.310 nan 0.000 0.489 36 F N 1.101 121.110 119.950 0.098 0.000 2.449 36 F HA 0.415 4.941 4.527 -0.002 0.000 0.344 36 F C -2.339 173.550 175.800 0.148 0.000 1.180 36 F CA -2.468 55.596 58.000 0.107 0.000 1.209 36 F CB 0.879 39.939 39.000 0.099 0.000 1.440 36 F HN -0.024 nan 8.300 nan 0.000 0.526 37 P HA -0.161 nan 4.420 nan 0.000 0.223 37 P C 1.754 179.179 177.300 0.208 0.000 1.144 37 P CA 1.502 64.720 63.100 0.196 0.000 0.783 37 P CB -0.103 31.665 31.700 0.113 0.000 0.771 38 T N -3.993 110.692 114.554 0.218 0.000 2.915 38 T HA -0.143 4.206 4.350 -0.002 0.000 0.269 38 T C 1.733 176.571 174.700 0.230 0.000 1.071 38 T CA 1.781 63.987 62.100 0.176 0.000 1.132 38 T CB -1.757 67.208 68.868 0.161 0.000 0.878 38 T HN 0.225 nan 8.240 nan 0.000 0.479 39 T N 0.278 115.040 114.554 0.348 0.000 2.929 39 T HA -0.007 4.342 4.350 -0.002 0.000 0.271 39 T C 1.791 176.839 174.700 0.581 0.000 1.085 39 T CA 0.794 63.195 62.100 0.501 0.000 1.125 39 T CB -0.532 68.625 68.868 0.481 0.000 0.874 39 T HN 0.471 nan 8.240 nan 0.000 0.494 40 K N 1.265 121.904 120.400 0.400 0.000 2.280 40 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 40 K C 2.664 179.348 176.600 0.141 0.000 1.047 40 K CA 1.593 57.998 56.287 0.197 0.000 0.942 40 K CB -0.545 31.958 32.500 0.005 0.000 0.739 40 K HN 0.703 nan 8.250 nan 0.000 0.457 41 T N -1.438 113.146 114.554 0.049 0.000 2.897 41 T HA -0.185 4.163 4.350 -0.002 0.000 0.271 41 T C 1.473 176.044 174.700 -0.215 0.000 1.084 41 T CA 1.028 63.055 62.100 -0.120 0.000 1.123 41 T CB -0.359 68.363 68.868 -0.242 0.000 0.865 41 T HN 0.195 nan 8.240 nan 0.000 0.496 42 Y N 0.031 120.356 120.300 0.041 0.000 2.490 42 Y HA 0.411 4.960 4.550 -0.002 0.000 0.281 42 Y C 0.486 176.109 175.900 -0.461 0.000 1.174 42 Y CA -0.866 57.122 58.100 -0.186 0.000 1.295 42 Y CB -0.022 38.278 38.460 -0.267 0.000 1.062 42 Y HN 0.259 nan 8.280 nan 0.000 0.522 43 F N 0.142 120.092 119.950 0.001 0.000 2.761 43 F HA 0.337 4.863 4.527 -0.002 0.000 0.367 43 F C -1.727 174.024 175.800 -0.082 0.000 1.386 43 F CA -2.256 55.623 58.000 -0.202 0.000 1.177 43 F CB 0.479 39.186 39.000 -0.489 0.000 1.092 43 F HN -0.117 nan 8.300 nan 0.000 0.517 44 P HA -0.204 nan 4.420 nan 0.000 0.220 44 P C 1.267 178.677 177.300 0.184 0.000 1.148 44 P CA 1.651 64.827 63.100 0.128 0.000 0.803 44 P CB -0.152 31.598 31.700 0.084 0.000 0.782 45 H N -2.617 116.529 119.070 0.127 0.000 2.547 45 H HA 0.159 4.714 4.556 -0.002 0.000 0.266 45 H C -0.093 175.429 175.328 0.323 0.000 0.988 45 H CA -0.431 55.722 56.048 0.175 0.000 1.147 45 H CB -0.891 28.967 29.762 0.159 0.000 1.365 45 H HN 0.011 nan 8.280 nan 0.000 0.589 46 F N 2.270 122.006 119.950 -0.357 0.000 2.422 46 F HA 0.215 4.741 4.527 -0.002 0.000 0.333 46 F C 0.313 176.015 175.800 -0.164 0.000 1.095 46 F CA -1.732 56.086 58.000 -0.304 0.000 1.038 46 F CB 1.414 40.261 39.000 -0.255 0.000 1.156 46 F HN 0.029 nan 8.300 nan 0.000 0.483 47 D N 3.449 123.814 120.400 -0.058 0.000 2.317 47 D HA 0.189 4.828 4.640 -0.002 0.000 0.252 47 D C 0.117 176.381 176.300 -0.060 0.000 1.174 47 D CA 0.140 54.106 54.000 -0.057 0.000 0.866 47 D CB 0.629 41.384 40.800 -0.075 0.000 1.127 47 D HN 0.524 nan 8.370 nan 0.000 0.467 48 L N 2.631 123.814 121.223 -0.067 0.000 2.769 48 L HA 0.137 4.476 4.340 -0.002 0.000 0.240 48 L C 0.851 177.711 176.870 -0.017 0.000 1.163 48 L CA -0.405 54.377 54.840 -0.097 0.000 0.962 48 L CB -0.267 41.636 42.059 -0.260 0.000 1.258 48 L HN 0.335 nan 8.230 nan 0.000 0.513 49 S N -1.556 114.143 115.700 -0.002 0.000 2.568 49 S HA -0.007 4.462 4.470 -0.002 0.000 0.282 49 S C 0.095 174.741 174.600 0.077 0.000 1.338 49 S CA -0.434 57.791 58.200 0.041 0.000 1.045 49 S CB 0.356 63.574 63.200 0.030 0.000 0.873 49 S HN 0.364 nan 8.310 nan 0.000 0.516 50 H N 1.349 120.431 119.070 0.020 0.000 3.064 50 H HA 0.353 4.908 4.556 -0.002 0.000 0.329 50 H C 1.645 176.986 175.328 0.021 0.000 1.020 50 H CA 1.594 57.659 56.048 0.029 0.000 1.402 50 H CB -0.279 29.497 29.762 0.024 0.000 1.379 50 H HN 1.229 nan 8.280 nan 0.000 0.594 51 G N 3.278 111.795 108.800 -0.471 0.000 2.155 51 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.257 51 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.257 51 G C 0.410 175.247 174.900 -0.105 0.000 0.983 51 G CA 0.564 45.496 45.100 -0.279 0.000 0.676 51 G HN 0.958 nan 8.290 nan 0.000 0.528 52 S N -0.142 115.510 115.700 -0.079 0.000 2.560 52 S HA 0.571 5.040 4.470 -0.002 0.000 0.284 52 S C 1.850 176.406 174.600 -0.073 0.000 1.327 52 S CA 0.624 58.786 58.200 -0.062 0.000 1.055 52 S CB 1.265 64.427 63.200 -0.063 0.000 0.868 52 S HN 1.696 nan 8.310 nan 0.000 0.506 53 A N 3.918 126.692 122.820 -0.077 0.000 1.969 53 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 53 A C 2.226 179.748 177.584 -0.103 0.000 1.169 53 A CA 1.320 53.313 52.037 -0.073 0.000 0.635 53 A CB -0.641 18.321 19.000 -0.064 0.000 0.810 53 A HN 0.959 nan 8.150 nan 0.000 0.445 54 Q N -0.418 119.266 119.800 -0.194 0.000 2.119 54 Q HA -0.100 4.239 4.340 -0.002 0.000 0.201 54 Q C 2.102 177.993 176.000 -0.181 0.000 0.972 54 Q CA 1.521 57.109 55.803 -0.359 0.000 0.847 54 Q CB -0.277 27.979 28.738 -0.803 0.000 0.903 54 Q HN 0.542 nan 8.270 nan 0.000 0.433 55 V N 1.271 121.152 119.914 -0.054 0.000 2.343 55 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 55 V C 2.165 178.326 176.094 0.112 0.000 1.051 55 V CA 1.501 63.877 62.300 0.127 0.000 1.036 55 V CB -0.482 31.402 31.823 0.101 0.000 0.654 55 V HN 0.228 nan 8.190 nan 0.000 0.451 56 K N 0.968 121.388 120.400 0.034 0.000 1.991 56 K HA -0.118 4.201 4.320 -0.002 0.000 0.212 56 K C 2.328 178.963 176.600 0.058 0.000 1.049 56 K CA 1.771 58.073 56.287 0.025 0.000 0.932 56 K CB -1.349 31.147 32.500 -0.007 0.000 0.717 56 K HN 0.512 nan 8.250 nan 0.000 0.441 57 G N 0.624 109.459 108.800 0.059 0.000 2.475 57 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.220 57 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.220 57 G C 1.552 176.571 174.900 0.198 0.000 1.125 57 G CA 1.351 46.506 45.100 0.092 0.000 0.755 57 G HN 0.398 nan 8.290 nan 0.000 0.565 58 H N 0.684 119.838 119.070 0.140 0.000 2.403 58 H HA 0.092 4.646 4.556 -0.002 0.000 0.298 58 H C 2.648 178.077 175.328 0.167 0.000 1.059 58 H CA 1.372 57.560 56.048 0.234 0.000 1.363 58 H CB -0.561 29.460 29.762 0.432 0.000 1.410 58 H HN 0.192 nan 8.280 nan 0.000 0.528 59 G N 0.517 109.347 108.800 0.049 0.000 2.418 59 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.217 59 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.217 59 G C 1.770 176.680 174.900 0.016 0.000 1.158 59 G CA 0.891 45.980 45.100 -0.018 0.000 0.771 59 G HN 0.483 nan 8.290 nan 0.000 0.545 60 K N 0.678 121.105 120.400 0.045 0.000 2.032 60 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 60 K C 2.417 179.060 176.600 0.072 0.000 1.048 60 K CA 1.594 57.910 56.287 0.050 0.000 0.927 60 K CB -0.204 32.323 32.500 0.044 0.000 0.712 60 K HN 0.245 nan 8.250 nan 0.000 0.441 61 K N 0.175 120.633 120.400 0.097 0.000 2.057 61 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 61 K C 2.054 178.705 176.600 0.085 0.000 1.049 61 K CA 1.436 57.794 56.287 0.119 0.000 0.931 61 K CB -0.080 32.542 32.500 0.205 0.000 0.714 61 K HN -0.011 nan 8.250 nan 0.000 0.440 62 V N 1.404 121.322 119.914 0.006 0.000 2.295 62 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 62 V C 2.342 178.482 176.094 0.077 0.000 1.049 62 V CA 2.137 64.437 62.300 -0.000 0.000 1.024 62 V CB -0.627 31.134 31.823 -0.104 0.000 0.648 62 V HN 0.379 nan 8.190 nan 0.000 0.447 63 A N -0.476 122.413 122.820 0.114 0.000 1.969 63 A HA -0.227 4.091 4.320 -0.002 0.000 0.218 63 A C 1.951 179.667 177.584 0.220 0.000 1.169 63 A CA 1.872 54.048 52.037 0.232 0.000 0.635 63 A CB -0.605 18.534 19.000 0.232 0.000 0.810 63 A HN 0.528 nan 8.150 nan 0.000 0.445 64 D N 0.129 120.616 120.400 0.146 0.000 2.123 64 D HA -0.066 4.573 4.640 -0.002 0.000 0.196 64 D C 2.190 178.557 176.300 0.113 0.000 0.992 64 D CA 1.565 55.643 54.000 0.130 0.000 0.833 64 D CB -0.284 40.577 40.800 0.102 0.000 0.954 64 D HN 0.412 nan 8.370 nan 0.000 0.455 65 A N 0.093 122.972 122.820 0.098 0.000 1.969 65 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 65 A C 2.308 179.914 177.584 0.036 0.000 1.169 65 A CA 0.701 52.784 52.037 0.076 0.000 0.635 65 A CB -0.564 18.487 19.000 0.084 0.000 0.810 65 A HN 0.219 nan 8.150 nan 0.000 0.445 66 L N -0.902 120.330 121.223 0.015 0.000 2.056 66 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 66 L C 2.748 179.484 176.870 -0.223 0.000 1.078 66 L CA 1.760 56.526 54.840 -0.124 0.000 0.749 66 L CB -0.807 41.118 42.059 -0.223 0.000 0.901 66 L HN 0.339 nan 8.230 nan 0.000 0.433 67 T N -0.707 113.821 114.554 -0.043 0.000 2.788 67 T HA -0.198 4.150 4.350 -0.002 0.000 0.268 67 T C 1.641 176.343 174.700 0.003 0.000 1.044 67 T CA 1.709 63.834 62.100 0.041 0.000 1.139 67 T CB -0.293 68.756 68.868 0.301 0.000 0.867 67 T HN 0.272 nan 8.240 nan 0.000 0.454 68 N N 1.039 119.767 118.700 0.045 0.000 2.223 68 N HA -0.012 4.726 4.740 -0.002 0.000 0.185 68 N C 1.771 177.334 175.510 0.087 0.000 1.016 68 N CA 1.194 54.293 53.050 0.082 0.000 0.863 68 N CB -0.265 38.297 38.487 0.124 0.000 0.983 68 N HN 0.372 nan 8.380 nan 0.000 0.429 69 A N -0.576 122.278 122.820 0.056 0.000 2.016 69 A HA 0.050 4.369 4.320 -0.002 0.000 0.217 69 A C 2.230 179.877 177.584 0.105 0.000 1.162 69 A CA 0.795 52.894 52.037 0.103 0.000 0.662 69 A CB -0.395 18.652 19.000 0.078 0.000 0.812 69 A HN 0.161 nan 8.150 nan 0.000 0.450 70 V N -0.134 119.765 119.914 -0.025 0.000 2.358 70 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 70 V C 2.977 179.006 176.094 -0.109 0.000 1.047 70 V CA 1.767 63.980 62.300 -0.144 0.000 1.035 70 V CB -1.024 30.601 31.823 -0.329 0.000 0.658 70 V HN 0.570 nan 8.190 nan 0.000 0.452 71 A N -1.422 121.312 122.820 -0.144 0.000 2.067 71 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 71 A C 1.558 178.854 177.584 -0.481 0.000 1.158 71 A CA 1.227 53.087 52.037 -0.294 0.000 0.661 71 A CB -0.421 18.370 19.000 -0.347 0.000 0.801 71 A HN 0.690 nan 8.150 nan 0.000 0.452 72 H N -1.283 117.799 119.070 0.020 0.000 2.528 72 H HA 0.211 4.766 4.556 -0.002 0.000 0.256 72 H C 1.256 176.602 175.328 0.031 0.000 1.204 72 H CA -0.031 56.030 56.048 0.022 0.000 0.955 72 H CB 0.211 29.985 29.762 0.019 0.000 1.817 72 H HN 0.190 nan 8.280 nan 0.000 0.579 73 V N 0.646 120.607 119.914 0.078 0.000 2.546 73 V HA -0.209 3.909 4.120 -0.002 0.000 0.254 73 V C 1.212 177.359 176.094 0.087 0.000 1.076 73 V CA 2.048 64.407 62.300 0.098 0.000 1.087 73 V CB 0.084 31.942 31.823 0.058 0.000 0.674 73 V HN 0.459 nan 8.190 nan 0.000 0.470 74 D N -0.802 119.645 120.400 0.077 0.000 2.339 74 D HA 0.050 4.689 4.640 -0.002 0.000 0.217 74 D C 0.363 176.698 176.300 0.058 0.000 1.050 74 D CA 0.533 54.569 54.000 0.059 0.000 0.856 74 D CB 0.451 41.279 40.800 0.047 0.000 0.922 74 D HN 0.531 nan 8.370 nan 0.000 0.518 75 D N -0.083 120.363 120.400 0.077 0.000 3.007 75 D HA 0.139 4.778 4.640 -0.002 0.000 0.363 75 D C 1.326 177.647 176.300 0.036 0.000 1.474 75 D CA -0.116 53.911 54.000 0.045 0.000 0.767 75 D CB 0.116 40.938 40.800 0.038 0.000 1.227 75 D HN -0.189 nan 8.370 nan 0.000 0.471 76 M N 0.177 119.801 119.600 0.040 0.000 2.117 76 M HA -0.007 4.471 4.480 -0.002 0.000 0.262 76 M C -0.859 175.433 176.300 -0.013 0.000 1.065 76 M CA 1.636 56.950 55.300 0.022 0.000 1.114 76 M CB -0.745 31.857 32.600 0.003 0.000 1.361 76 M HN 0.099 nan 8.290 nan 0.000 0.408 77 P HA -0.114 nan 4.420 nan 0.000 0.218 77 P C 0.622 177.907 177.300 -0.025 0.000 1.148 77 P CA 1.259 64.340 63.100 -0.030 0.000 0.822 77 P CB -0.271 31.412 31.700 -0.029 0.000 0.784 78 N N -0.605 118.078 118.700 -0.028 0.000 2.251 78 N HA 0.005 4.743 4.740 -0.002 0.000 0.181 78 N C 1.760 177.236 175.510 -0.057 0.000 1.019 78 N CA 1.135 54.161 53.050 -0.040 0.000 0.862 78 N CB -0.654 37.803 38.487 -0.050 0.000 0.992 78 N HN 0.033 nan 8.380 nan 0.000 0.429 79 A N 1.241 124.019 122.820 -0.070 0.000 1.978 79 A HA -0.031 4.288 4.320 -0.002 0.000 0.220 79 A C 1.998 179.574 177.584 -0.013 0.000 1.170 79 A CA 1.017 53.008 52.037 -0.077 0.000 0.636 79 A CB -0.484 18.506 19.000 -0.017 0.000 0.810 79 A HN 0.213 nan 8.150 nan 0.000 0.448 80 L N -0.906 120.314 121.223 -0.005 0.000 2.667 80 L HA 0.092 4.431 4.340 -0.002 0.000 0.232 80 L C 2.280 179.158 176.870 0.014 0.000 1.138 80 L CA 0.399 55.243 54.840 0.007 0.000 0.921 80 L CB 0.015 42.065 42.059 -0.015 0.000 1.180 80 L HN 0.402 nan 8.230 nan 0.000 0.487 81 S N 0.847 116.550 115.700 0.005 0.000 2.374 81 S HA -0.271 4.198 4.470 -0.002 0.000 0.227 81 S C 2.163 176.784 174.600 0.036 0.000 1.037 81 S CA 1.806 60.014 58.200 0.013 0.000 1.024 81 S CB 0.109 63.312 63.200 0.006 0.000 0.861 81 S HN 0.547 nan 8.310 nan 0.000 0.456 82 A N 0.884 123.729 122.820 0.042 0.000 1.898 82 A HA 0.125 4.444 4.320 -0.002 0.000 0.216 82 A C 2.207 179.843 177.584 0.087 0.000 1.181 82 A CA 1.065 53.137 52.037 0.058 0.000 0.620 82 A CB -0.662 18.369 19.000 0.052 0.000 0.819 82 A HN 0.553 nan 8.150 nan 0.000 0.442 83 L N -0.599 120.689 121.223 0.110 0.000 2.141 83 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 83 L C 2.882 179.911 176.870 0.264 0.000 1.094 83 L CA 1.547 56.508 54.840 0.201 0.000 0.763 83 L CB -0.254 41.914 42.059 0.181 0.000 0.908 83 L HN 0.532 nan 8.230 nan 0.000 0.437 84 S N -0.444 115.332 115.700 0.125 0.000 2.383 84 S HA -0.177 4.292 4.470 -0.002 0.000 0.227 84 S C 1.507 176.131 174.600 0.039 0.000 1.026 84 S CA 1.389 59.636 58.200 0.078 0.000 0.981 84 S CB -0.078 63.131 63.200 0.015 0.000 0.818 84 S HN 0.419 nan 8.310 nan 0.000 0.472 85 D N 1.276 121.696 120.400 0.033 0.000 2.149 85 D HA -0.020 4.619 4.640 -0.002 0.000 0.201 85 D C 1.990 178.279 176.300 -0.019 0.000 0.972 85 D CA 0.521 54.520 54.000 -0.002 0.000 0.835 85 D CB -0.474 40.412 40.800 0.143 0.000 0.966 85 D HN 0.321 nan 8.370 nan 0.000 0.476 86 L N 0.369 121.614 121.223 0.037 0.000 2.017 86 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 86 L C 2.144 178.955 176.870 -0.100 0.000 1.073 86 L CA 1.692 56.517 54.840 -0.026 0.000 0.745 86 L CB -0.261 41.770 42.059 -0.047 0.000 0.894 86 L HN 0.118 nan 8.230 nan 0.000 0.432 87 H N -1.071 117.984 119.070 -0.024 0.000 2.428 87 H HA -0.008 4.547 4.556 -0.002 0.000 0.296 87 H C 2.134 177.316 175.328 -0.244 0.000 1.062 87 H CA 1.276 57.331 56.048 0.012 0.000 1.350 87 H CB 0.052 29.949 29.762 0.225 0.000 1.403 87 H HN 0.426 nan 8.280 nan 0.000 0.533 88 A N -0.039 122.593 122.820 -0.314 0.000 1.897 88 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 88 A C 1.464 178.670 177.584 -0.630 0.000 1.181 88 A CA 1.504 53.069 52.037 -0.786 0.000 0.620 88 A CB -0.376 18.213 19.000 -0.684 0.000 0.821 88 A HN 0.542 nan 8.150 nan 0.000 0.443 89 H N -2.231 116.735 119.070 -0.173 0.000 2.582 89 H HA 0.243 4.797 4.556 -0.002 0.000 0.269 89 H C 1.918 177.177 175.328 -0.116 0.000 0.962 89 H CA 1.009 56.980 56.048 -0.128 0.000 1.230 89 H CB 0.509 30.224 29.762 -0.078 0.000 1.445 89 H HN 0.375 nan 8.280 nan 0.000 0.528 90 K N 0.475 120.848 120.400 -0.046 0.000 2.362 90 K HA 0.145 4.464 4.320 -0.002 0.000 0.203 90 K C 1.422 177.965 176.600 -0.097 0.000 1.198 90 K CA 0.169 56.420 56.287 -0.059 0.000 0.908 90 K CB 0.546 33.012 32.500 -0.056 0.000 1.236 90 K HN 0.122 nan 8.250 nan 0.000 0.487 91 L N 0.682 121.824 121.223 -0.136 0.000 2.249 91 L HA 0.146 4.485 4.340 -0.002 0.000 0.207 91 L C 0.439 177.273 176.870 -0.059 0.000 1.090 91 L CA 0.291 55.054 54.840 -0.128 0.000 0.802 91 L CB -0.145 41.786 42.059 -0.213 0.000 0.947 91 L HN 0.150 nan 8.230 nan 0.000 0.453 92 R N 0.115 120.554 120.500 -0.101 0.000 3.405 92 R HA -0.145 4.194 4.340 -0.002 0.000 0.258 92 R C -0.467 175.899 176.300 0.110 0.000 1.030 92 R CA -0.129 55.913 56.100 -0.097 0.000 0.691 92 R CB -2.244 28.006 30.300 -0.083 0.000 1.093 92 R HN 0.105 nan 8.270 nan 0.000 0.448 93 V N 1.277 121.269 119.914 0.129 0.000 2.572 93 V HA -0.020 4.099 4.120 -0.002 0.000 0.291 93 V C 1.229 177.454 176.094 0.219 0.000 1.039 93 V CA -0.036 62.211 62.300 -0.089 0.000 1.055 93 V CB 1.118 32.764 31.823 -0.296 0.000 0.969 93 V HN 0.203 nan 8.190 nan 0.000 0.482 94 D N 6.431 126.918 120.400 0.144 0.000 2.455 94 D HA 0.049 4.688 4.640 -0.002 0.000 0.241 94 D C -1.559 174.847 176.300 0.176 0.000 1.138 94 D CA -1.257 52.877 54.000 0.224 0.000 0.877 94 D CB 1.912 42.852 40.800 0.235 0.000 1.187 94 D HN 0.248 nan 8.370 nan 0.000 0.451 95 P HA -0.171 nan 4.420 nan 0.000 0.217 95 P C 1.451 178.816 177.300 0.107 0.000 1.148 95 P CA 1.050 64.153 63.100 0.005 0.000 0.828 95 P CB 0.046 31.625 31.700 -0.202 0.000 0.783 96 V N -3.172 116.780 119.914 0.063 0.000 2.867 96 V HA -0.198 3.921 4.120 -0.002 0.000 0.260 96 V C 1.505 177.611 176.094 0.019 0.000 1.099 96 V CA 1.894 64.212 62.300 0.031 0.000 1.122 96 V CB -1.905 29.929 31.823 0.019 0.000 0.708 96 V HN 0.069 nan 8.190 nan 0.000 0.490 97 N N 0.115 118.835 118.700 0.033 0.000 2.409 97 N HA 0.096 4.835 4.740 -0.002 0.000 0.179 97 N C 1.393 176.815 175.510 -0.147 0.000 1.032 97 N CA 1.128 54.125 53.050 -0.089 0.000 0.898 97 N CB -0.329 38.052 38.487 -0.178 0.000 0.971 97 N HN 0.501 nan 8.380 nan 0.000 0.441 98 F N 1.508 121.381 119.950 -0.127 0.000 2.186 98 F HA -0.024 4.502 4.527 -0.001 0.000 0.299 98 F C 2.090 177.823 175.800 -0.112 0.000 1.090 98 F CA 0.990 58.913 58.000 -0.128 0.000 1.307 98 F CB -0.061 38.841 39.000 -0.163 0.000 1.019 98 F HN -0.069 nan 8.300 nan 0.000 0.489 99 K N 0.161 120.595 120.400 0.056 0.000 2.097 99 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 99 K C 2.006 178.567 176.600 -0.064 0.000 1.049 99 K CA 1.192 57.474 56.287 -0.008 0.000 0.933 99 K CB -0.397 32.076 32.500 -0.044 0.000 0.717 99 K HN 0.317 nan 8.250 nan 0.000 0.442 100 L N 0.430 121.550 121.223 -0.172 0.000 2.072 100 L HA -0.163 4.176 4.340 -0.002 0.000 0.205 100 L C 2.394 179.204 176.870 -0.099 0.000 1.079 100 L CA 0.421 55.070 54.840 -0.318 0.000 0.752 100 L CB -0.385 41.306 42.059 -0.615 0.000 0.906 100 L HN 0.146 nan 8.230 nan 0.000 0.436 101 L N -0.668 120.498 121.223 -0.096 0.000 2.046 101 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 101 L C 2.558 179.424 176.870 -0.007 0.000 1.077 101 L CA 1.690 56.490 54.840 -0.067 0.000 0.747 101 L CB -0.482 41.499 42.059 -0.129 0.000 0.896 101 L HN 0.071 nan 8.230 nan 0.000 0.432 102 S N -1.138 114.573 115.700 0.018 0.000 2.353 102 S HA -0.292 4.177 4.470 -0.002 0.000 0.222 102 S C 1.941 176.600 174.600 0.099 0.000 1.035 102 S CA 1.499 59.736 58.200 0.060 0.000 1.025 102 S CB -0.656 62.583 63.200 0.065 0.000 0.902 102 S HN 0.786 nan 8.310 nan 0.000 0.440 103 H N 0.765 119.849 119.070 0.023 0.000 2.319 103 H HA -0.137 4.418 4.556 -0.002 0.000 0.297 103 H C 2.178 177.541 175.328 0.059 0.000 1.097 103 H CA 1.946 58.028 56.048 0.055 0.000 1.285 103 H CB -0.879 28.923 29.762 0.067 0.000 1.368 103 H HN 0.390 nan 8.280 nan 0.000 0.495 104 C N 0.030 119.297 119.300 -0.054 0.000 2.429 104 C HA -0.092 4.367 4.460 -0.002 0.000 0.277 104 C C 3.050 177.972 174.990 -0.113 0.000 1.262 104 C CA 0.963 59.909 59.018 -0.120 0.000 1.733 104 C CB -1.228 26.509 27.740 -0.005 0.000 2.010 104 C HN 0.572 nan 8.230 nan 0.000 0.483 105 L N 0.130 121.330 121.223 -0.038 0.000 2.079 105 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 105 L C 2.486 179.345 176.870 -0.017 0.000 1.081 105 L CA 1.381 56.228 54.840 0.013 0.000 0.752 105 L CB -0.412 41.702 42.059 0.091 0.000 0.896 105 L HN 0.419 nan 8.230 nan 0.000 0.433 106 L N -1.602 119.593 121.223 -0.046 0.000 2.109 106 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 106 L C 2.438 179.134 176.870 -0.291 0.000 1.086 106 L CA 0.532 55.325 54.840 -0.078 0.000 0.760 106 L CB -0.375 41.679 42.059 -0.008 0.000 0.910 106 L HN 0.036 nan 8.230 nan 0.000 0.437 107 V N -0.490 119.230 119.914 -0.323 0.000 2.343 107 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 107 V C 2.540 178.437 176.094 -0.329 0.000 1.051 107 V CA 2.316 64.401 62.300 -0.358 0.000 1.036 107 V CB -0.651 30.967 31.823 -0.342 0.000 0.654 107 V HN 0.472 nan 8.190 nan 0.000 0.451 108 T N 0.561 114.973 114.554 -0.237 0.000 2.737 108 T HA -0.094 4.254 4.350 -0.002 0.000 0.265 108 T C 1.859 176.412 174.700 -0.244 0.000 1.038 108 T CA 1.553 63.542 62.100 -0.185 0.000 1.144 108 T CB -0.291 68.509 68.868 -0.114 0.000 0.866 108 T HN 0.328 nan 8.240 nan 0.000 0.434 109 L N 0.887 121.955 121.223 -0.258 0.000 2.131 109 L HA -0.063 4.275 4.340 -0.002 0.000 0.210 109 L C 3.029 179.638 176.870 -0.435 0.000 1.092 109 L CA 1.151 55.831 54.840 -0.266 0.000 0.759 109 L CB -0.771 41.257 42.059 -0.052 0.000 0.903 109 L HN 0.229 nan 8.230 nan 0.000 0.435 110 A N 0.273 122.624 122.820 -0.781 0.000 1.930 110 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 110 A C 2.502 179.754 177.584 -0.553 0.000 1.175 110 A CA 1.529 52.884 52.037 -1.137 0.000 0.627 110 A CB -0.538 17.645 19.000 -1.362 0.000 0.815 110 A HN 0.383 nan 8.150 nan 0.000 0.443 111 A N -1.975 120.562 122.820 -0.473 0.000 2.119 111 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 111 A C 1.850 179.108 177.584 -0.544 0.000 1.153 111 A CA 1.251 53.017 52.037 -0.453 0.000 0.692 111 A CB -0.546 18.172 19.000 -0.470 0.000 0.799 111 A HN 0.669 nan 8.150 nan 0.000 0.458 112 H N -2.499 116.350 119.070 -0.368 0.000 2.885 112 H HA 0.251 4.805 4.556 -0.002 0.000 0.260 112 H C -0.541 174.664 175.328 -0.205 0.000 0.985 112 H CA 0.166 56.012 56.048 -0.336 0.000 1.210 112 H CB 0.705 30.082 29.762 -0.642 0.000 1.466 112 H HN 0.254 nan 8.280 nan 0.000 0.493 113 L N 3.136 124.310 121.223 -0.081 0.000 2.825 113 L HA 0.244 4.583 4.340 -0.002 0.000 0.236 113 L C -1.583 175.307 176.870 0.033 0.000 1.301 113 L CA -1.840 53.001 54.840 0.003 0.000 0.977 113 L CB 1.193 43.284 42.059 0.054 0.000 1.300 113 L HN -0.069 nan 8.230 nan 0.000 0.486 114 P HA -0.232 nan 4.420 nan 0.000 0.215 114 P C 1.464 178.805 177.300 0.068 0.000 1.163 114 P CA 1.890 65.001 63.100 0.019 0.000 0.894 114 P CB 0.423 32.118 31.700 -0.009 0.000 0.791 115 A N 0.320 123.172 122.820 0.053 0.000 1.929 115 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 115 A C 2.049 179.674 177.584 0.068 0.000 1.176 115 A CA 1.333 53.402 52.037 0.053 0.000 0.628 115 A CB -0.766 18.254 19.000 0.034 0.000 0.816 115 A HN 0.259 nan 8.150 nan 0.000 0.444 116 E N -1.140 119.112 120.200 0.087 0.000 2.318 116 E HA -0.017 4.332 4.350 -0.002 0.000 0.193 116 E C 0.320 176.994 176.600 0.123 0.000 0.998 116 E CA -0.041 56.412 56.400 0.088 0.000 0.859 116 E CB -0.467 29.280 29.700 0.077 0.000 0.812 116 E HN 0.514 nan 8.360 nan 0.000 0.492 117 F N 4.619 124.579 119.950 0.017 0.000 2.651 117 F HA 0.042 4.568 4.527 -0.001 0.000 0.369 117 F C 0.461 176.292 175.800 0.052 0.000 1.187 117 F CA -0.211 57.805 58.000 0.027 0.000 1.335 117 F CB -0.548 38.448 39.000 -0.006 0.000 1.707 117 F HN -0.187 nan 8.300 nan 0.000 0.637 118 T N 0.285 114.784 114.554 -0.092 0.000 2.788 118 T HA 0.250 4.599 4.350 -0.002 0.000 0.280 118 T C -1.515 173.067 174.700 -0.196 0.000 0.984 118 T CA -1.573 60.474 62.100 -0.088 0.000 0.972 118 T CB 1.027 69.868 68.868 -0.045 0.000 1.039 118 T HN 0.040 nan 8.240 nan 0.000 0.530 119 P HA -0.063 nan 4.420 nan 0.000 0.216 119 P C 1.627 178.840 177.300 -0.144 0.000 1.153 119 P CA 1.597 64.616 63.100 -0.136 0.000 0.858 119 P CB -0.322 31.327 31.700 -0.085 0.000 0.789 120 A N -0.930 121.830 122.820 -0.100 0.000 1.897 120 A HA -0.117 4.202 4.320 -0.002 0.000 0.215 120 A C 2.337 179.878 177.584 -0.071 0.000 1.181 120 A CA 1.521 53.514 52.037 -0.074 0.000 0.620 120 A CB -1.576 17.395 19.000 -0.047 0.000 0.821 120 A HN 0.005 nan 8.150 nan 0.000 0.443 121 V N -0.280 119.578 119.914 -0.093 0.000 2.261 121 V HA -0.322 3.796 4.120 -0.002 0.000 0.246 121 V C 2.434 178.471 176.094 -0.095 0.000 1.047 121 V CA 2.376 64.626 62.300 -0.083 0.000 1.015 121 V CB -1.092 30.682 31.823 -0.082 0.000 0.642 121 V HN 0.874 nan 8.190 nan 0.000 0.446 122 H N 0.223 119.021 119.070 -0.454 0.000 2.321 122 H HA -0.274 4.281 4.556 -0.002 0.000 0.295 122 H C 2.190 177.435 175.328 -0.140 0.000 1.102 122 H CA 1.803 57.555 56.048 -0.494 0.000 1.266 122 H CB 0.009 29.325 29.762 -0.743 0.000 1.363 122 H HN 0.428 nan 8.280 nan 0.000 0.492 123 A N -0.092 122.733 122.820 0.010 0.000 1.902 123 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 123 A C 2.618 180.238 177.584 0.060 0.000 1.181 123 A CA 1.746 53.778 52.037 -0.009 0.000 0.623 123 A CB -0.738 18.215 19.000 -0.078 0.000 0.818 123 A HN 0.504 nan 8.150 nan 0.000 0.443 124 S N -0.335 115.395 115.700 0.049 0.000 2.355 124 S HA -0.047 4.422 4.470 -0.002 0.000 0.222 124 S C 1.827 176.508 174.600 0.134 0.000 1.031 124 S CA 1.253 59.495 58.200 0.070 0.000 0.993 124 S CB -0.438 62.782 63.200 0.033 0.000 0.859 124 S HN 0.495 nan 8.310 nan 0.000 0.453 125 L N 1.114 122.425 121.223 0.147 0.000 2.079 125 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 125 L C 2.270 179.295 176.870 0.258 0.000 1.081 125 L CA 1.464 56.440 54.840 0.226 0.000 0.752 125 L CB -0.432 41.771 42.059 0.240 0.000 0.896 125 L HN 0.291 nan 8.230 nan 0.000 0.433 126 D N -0.265 120.269 120.400 0.225 0.000 2.123 126 D HA -0.156 4.482 4.640 -0.002 0.000 0.200 126 D C 2.177 178.556 176.300 0.133 0.000 0.976 126 D CA 1.141 55.259 54.000 0.197 0.000 0.831 126 D CB 0.191 41.131 40.800 0.232 0.000 0.974 126 D HN 0.084 nan 8.370 nan 0.000 0.469 127 K N -0.669 119.802 120.400 0.119 0.000 2.057 127 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 127 K C 2.024 178.675 176.600 0.084 0.000 1.049 127 K CA 0.948 57.282 56.287 0.079 0.000 0.931 127 K CB -0.344 32.198 32.500 0.071 0.000 0.714 127 K HN 0.177 nan 8.250 nan 0.000 0.440 128 F N 1.854 121.810 119.950 0.009 0.000 2.069 128 F HA -0.208 4.318 4.527 -0.003 0.000 0.298 128 F C 1.695 177.480 175.800 -0.025 0.000 1.113 128 F CA 1.508 59.499 58.000 -0.015 0.000 1.214 128 F CB -0.262 38.727 39.000 -0.019 0.000 0.978 128 F HN -0.114 nan 8.300 nan 0.000 0.474 129 L N -0.175 120.998 121.223 -0.083 0.000 2.201 129 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 129 L C 2.701 179.474 176.870 -0.162 0.000 1.105 129 L CA 0.887 55.622 54.840 -0.175 0.000 0.775 129 L CB -1.087 40.981 42.059 0.015 0.000 0.913 129 L HN 0.268 nan 8.230 nan 0.000 0.440 130 A N -0.767 121.994 122.820 -0.099 0.000 1.929 130 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 130 A C 2.524 180.014 177.584 -0.157 0.000 1.176 130 A CA 1.795 53.773 52.037 -0.097 0.000 0.628 130 A CB -0.453 18.518 19.000 -0.048 0.000 0.816 130 A HN 0.322 nan 8.150 nan 0.000 0.444 131 S N -0.369 115.218 115.700 -0.187 0.000 2.368 131 S HA -0.122 4.347 4.470 -0.002 0.000 0.224 131 S C 1.914 176.350 174.600 -0.273 0.000 1.029 131 S CA 1.404 59.482 58.200 -0.203 0.000 0.988 131 S CB -0.416 62.679 63.200 -0.175 0.000 0.838 131 S HN 0.340 nan 8.310 nan 0.000 0.462 132 V N 1.706 121.378 119.914 -0.404 0.000 2.287 132 V HA -0.172 3.946 4.120 -0.002 0.000 0.248 132 V C 2.411 178.343 176.094 -0.270 0.000 1.053 132 V CA 1.949 64.026 62.300 -0.371 0.000 1.027 132 V CB -0.926 30.607 31.823 -0.483 0.000 0.646 132 V HN 0.426 nan 8.190 nan 0.000 0.447 133 S N -0.408 115.145 115.700 -0.244 0.000 2.382 133 S HA -0.205 4.264 4.470 -0.002 0.000 0.228 133 S C 2.064 176.401 174.600 -0.438 0.000 1.027 133 S CA 1.927 59.947 58.200 -0.301 0.000 0.991 133 S CB -0.432 62.671 63.200 -0.161 0.000 0.823 133 S HN 0.688 nan 8.310 nan 0.000 0.469 134 T N 1.903 116.273 114.554 -0.307 0.000 2.788 134 T HA -0.031 4.317 4.350 -0.002 0.000 0.268 134 T C 1.911 176.453 174.700 -0.263 0.000 1.044 134 T CA 1.030 62.963 62.100 -0.278 0.000 1.139 134 T CB -0.313 68.441 68.868 -0.190 0.000 0.867 134 T HN 0.181 nan 8.240 nan 0.000 0.454 135 V N 1.512 121.288 119.914 -0.230 0.000 2.307 135 V HA -0.040 4.079 4.120 -0.002 0.000 0.245 135 V C 2.353 178.331 176.094 -0.193 0.000 1.045 135 V CA 1.316 63.511 62.300 -0.175 0.000 1.024 135 V CB -0.581 31.158 31.823 -0.139 0.000 0.651 135 V HN 0.458 nan 8.190 nan 0.000 0.449 136 L N -0.393 120.667 121.223 -0.270 0.000 2.549 136 L HA -0.112 4.227 4.340 -0.002 0.000 0.230 136 L C 2.051 178.720 176.870 -0.335 0.000 1.162 136 L CA 1.273 55.944 54.840 -0.283 0.000 0.834 136 L CB -0.555 41.284 42.059 -0.367 0.000 0.947 136 L HN 0.316 nan 8.230 nan 0.000 0.452 137 T N -2.012 112.265 114.554 -0.461 0.000 3.044 137 T HA 0.017 4.366 4.350 -0.002 0.000 0.260 137 T C 1.789 176.326 174.700 -0.272 0.000 1.019 137 T CA 0.675 62.408 62.100 -0.612 0.000 0.921 137 T CB 0.246 68.588 68.868 -0.876 0.000 1.053 137 T HN 0.435 nan 8.240 nan 0.000 0.533 138 S N 1.335 116.943 115.700 -0.152 0.000 2.481 138 S HA 0.043 4.512 4.470 -0.002 0.000 0.231 138 S C 1.418 176.013 174.600 -0.009 0.000 0.996 138 S CA 0.539 58.687 58.200 -0.086 0.000 0.942 138 S CB -0.243 62.909 63.200 -0.081 0.000 0.768 138 S HN 0.433 nan 8.310 nan 0.000 0.520 139 K N -0.511 119.918 120.400 0.048 0.000 2.414 139 K HA 0.257 4.576 4.320 -0.002 0.000 0.204 139 K C 0.240 176.889 176.600 0.083 0.000 1.026 139 K CA -0.277 56.036 56.287 0.044 0.000 1.108 139 K CB -0.008 32.486 32.500 -0.010 0.000 0.855 139 K HN 0.194 nan 8.250 nan 0.000 0.517 140 Y N 2.407 122.646 120.300 -0.101 0.000 2.315 140 Y HA -0.203 4.346 4.550 -0.002 0.000 0.288 140 Y C 1.030 176.915 175.900 -0.026 0.000 1.154 140 Y CA 0.958 59.012 58.100 -0.076 0.000 1.229 140 Y CB -0.014 38.403 38.460 -0.072 0.000 0.980 140 Y HN 0.173 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.574 120.500 0.124 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.147 56.100 0.078 0.000 0.921 141 R CB 0.000 30.345 30.300 0.075 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535