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 1dxv_1_C 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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 4.640 125.880 121.223 0.029 0.000 2.283 2 L HA 0.487 4.819 4.340 -0.013 0.000 0.287 2 L C 0.935 177.819 176.870 0.023 0.000 1.073 2 L CA 0.025 54.889 54.840 0.041 0.000 0.822 2 L CB 1.506 43.608 42.059 0.072 0.000 1.186 2 L HN 0.852 nan 8.230 nan 0.000 0.436 3 S N 3.321 119.030 115.700 0.016 0.000 2.600 3 S HA 0.280 4.742 4.470 -0.013 0.000 0.265 3 S C -1.782 172.821 174.600 0.005 0.000 1.325 3 S CA -1.074 57.131 58.200 0.007 0.000 1.002 3 S CB 1.050 64.252 63.200 0.004 0.000 0.921 3 S HN 0.374 nan 8.310 nan 0.000 0.554 4 P HA -0.045 nan 4.420 nan 0.000 0.216 4 P C 1.517 178.814 177.300 -0.005 0.000 1.150 4 P CA 1.928 65.027 63.100 -0.003 0.000 0.837 4 P CB -0.246 31.452 31.700 -0.003 0.000 0.786 5 A N -0.289 122.528 122.820 -0.004 0.000 1.930 5 A HA -0.198 4.114 4.320 -0.013 0.000 0.217 5 A C 2.015 179.595 177.584 -0.006 0.000 1.175 5 A CA 1.844 53.878 52.037 -0.006 0.000 0.627 5 A CB -1.335 17.661 19.000 -0.006 0.000 0.815 5 A HN 0.080 nan 8.150 nan 0.000 0.443 6 D N 0.154 120.553 120.400 -0.001 0.000 2.104 6 D HA -0.141 4.491 4.640 -0.013 0.000 0.194 6 D C 1.901 178.192 176.300 -0.015 0.000 0.994 6 D CA 1.419 55.421 54.000 0.004 0.000 0.830 6 D CB -0.268 40.546 40.800 0.024 0.000 0.959 6 D HN 0.491 nan 8.370 nan 0.000 0.452 7 K N 0.155 120.545 120.400 -0.017 0.000 2.097 7 K HA -0.074 4.238 4.320 -0.013 0.000 0.206 7 K C 2.174 178.742 176.600 -0.054 0.000 1.049 7 K CA 1.107 57.367 56.287 -0.044 0.000 0.933 7 K CB -0.295 32.189 32.500 -0.027 0.000 0.717 7 K HN 0.094 nan 8.250 nan 0.000 0.442 8 T N 1.665 116.202 114.554 -0.030 0.000 2.708 8 T HA -0.095 4.247 4.350 -0.013 0.000 0.266 8 T C 1.634 176.324 174.700 -0.018 0.000 1.037 8 T CA 1.280 63.367 62.100 -0.021 0.000 1.146 8 T CB -0.237 68.624 68.868 -0.011 0.000 0.865 8 T HN 0.193 nan 8.240 nan 0.000 0.435 9 N N 0.994 119.684 118.700 -0.016 0.000 2.069 9 N HA -0.073 4.659 4.740 -0.013 0.000 0.191 9 N C 2.016 177.523 175.510 -0.005 0.000 1.031 9 N CA 0.853 53.900 53.050 -0.004 0.000 0.852 9 N CB -0.864 37.621 38.487 -0.003 0.000 1.018 9 N HN 0.194 nan 8.380 nan 0.000 0.423 10 V N 1.656 121.533 119.914 -0.060 0.000 2.295 10 V HA -0.206 3.906 4.120 -0.013 0.000 0.246 10 V C 2.161 178.206 176.094 -0.082 0.000 1.049 10 V CA 1.560 63.773 62.300 -0.146 0.000 1.024 10 V CB -0.381 31.184 31.823 -0.430 0.000 0.648 10 V HN 0.326 nan 8.190 nan 0.000 0.447 11 K N 0.112 120.466 120.400 -0.078 0.000 2.097 11 K HA -0.090 4.222 4.320 -0.013 0.000 0.206 11 K C 2.280 178.908 176.600 0.048 0.000 1.049 11 K CA 1.368 57.647 56.287 -0.013 0.000 0.933 11 K CB -0.364 32.117 32.500 -0.030 0.000 0.717 11 K HN 0.486 nan 8.250 nan 0.000 0.442 12 A N 1.635 124.476 122.820 0.035 0.000 1.855 12 A HA -0.079 4.233 4.320 -0.013 0.000 0.215 12 A C 2.413 180.043 177.584 0.076 0.000 1.191 12 A CA 1.731 53.796 52.037 0.047 0.000 0.613 12 A CB -0.778 18.241 19.000 0.032 0.000 0.829 12 A HN 0.302 nan 8.150 nan 0.000 0.442 13 A N -1.570 121.310 122.820 0.100 0.000 1.883 13 A HA -0.218 4.094 4.320 -0.013 0.000 0.217 13 A C 2.165 179.845 177.584 0.160 0.000 1.186 13 A CA 1.436 53.558 52.037 0.141 0.000 0.624 13 A CB -0.958 18.151 19.000 0.182 0.000 0.822 13 A HN 0.818 nan 8.150 nan 0.000 0.444 14 W N 0.636 121.938 121.300 0.003 0.000 2.402 14 W HA -0.107 4.545 4.660 -0.014 0.000 0.286 14 W C 2.147 178.672 176.519 0.011 0.000 1.221 14 W CA 1.271 58.620 57.345 0.007 0.000 1.257 14 W CB -0.367 29.062 29.460 -0.051 0.000 1.120 14 W HN 0.422 nan 8.180 nan 0.000 0.551 15 G N 0.744 109.615 108.800 0.120 0.000 2.446 15 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.217 15 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.217 15 G C 1.642 176.528 174.900 -0.023 0.000 1.168 15 G CA 0.845 45.972 45.100 0.045 0.000 0.771 15 G HN 0.024 nan 8.290 nan 0.000 0.551 16 K N 0.211 120.606 120.400 -0.009 0.000 2.209 16 K HA 0.015 4.327 4.320 -0.013 0.000 0.204 16 K C 2.652 179.226 176.600 -0.043 0.000 1.048 16 K CA 0.565 56.849 56.287 -0.005 0.000 0.940 16 K CB -0.414 32.106 32.500 0.032 0.000 0.729 16 K HN 0.271 nan 8.250 nan 0.000 0.451 17 V N 0.286 120.098 119.914 -0.170 0.000 2.295 17 V HA -0.205 3.907 4.120 -0.013 0.000 0.246 17 V C 1.870 177.775 176.094 -0.316 0.000 1.049 17 V CA 1.735 63.848 62.300 -0.312 0.000 1.024 17 V CB -1.030 30.332 31.823 -0.769 0.000 0.648 17 V HN 0.640 nan 8.190 nan 0.000 0.447 18 G N 0.281 108.894 108.800 -0.312 0.000 2.685 18 G HA2 -0.405 3.547 3.960 -0.013 0.000 0.329 18 G HA3 -0.405 3.547 3.960 -0.013 0.000 0.329 18 G C 1.197 175.915 174.900 -0.302 0.000 1.271 18 G CA 0.993 45.957 45.100 -0.226 0.000 1.003 18 G HN 1.173 nan 8.290 nan 0.000 0.549 19 A N -1.078 121.529 122.820 -0.356 0.000 2.172 19 A HA 0.122 4.434 4.320 -0.013 0.000 0.216 19 A C 1.797 179.009 177.584 -0.620 0.000 1.154 19 A CA 1.935 53.708 52.037 -0.441 0.000 0.701 19 A CB -0.497 18.248 19.000 -0.424 0.000 0.789 19 A HN 0.721 nan 8.150 nan 0.000 0.465 20 H N -0.796 117.997 119.070 -0.462 0.000 2.551 20 H HA 0.216 4.764 4.556 -0.013 0.000 0.266 20 H C 2.345 177.139 175.328 -0.891 0.000 0.977 20 H CA 0.644 56.246 56.048 -0.744 0.000 1.163 20 H CB -0.227 28.818 29.762 -1.195 0.000 1.381 20 H HN 0.548 nan 8.280 nan 0.000 0.581 21 A N 1.256 123.730 122.820 -0.576 0.000 1.915 21 A HA -0.233 4.080 4.320 -0.013 0.000 0.220 21 A C 2.801 180.271 177.584 -0.189 0.000 1.198 21 A CA 1.991 53.788 52.037 -0.400 0.000 0.647 21 A CB -1.264 17.596 19.000 -0.234 0.000 0.825 21 A HN 0.478 nan 8.150 nan 0.000 0.456 22 G N -0.868 107.841 108.800 -0.151 0.000 2.421 22 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.216 22 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.216 22 G C 1.502 176.377 174.900 -0.042 0.000 1.171 22 G CA 1.165 46.228 45.100 -0.061 0.000 0.775 22 G HN 0.724 nan 8.290 nan 0.000 0.543 23 E N -0.621 119.524 120.200 -0.091 0.000 2.077 23 E HA -0.171 4.171 4.350 -0.013 0.000 0.193 23 E C 2.137 178.802 176.600 0.109 0.000 0.989 23 E CA 0.888 57.284 56.400 -0.007 0.000 0.800 23 E CB -0.212 29.474 29.700 -0.022 0.000 0.746 23 E HN 0.492 nan 8.360 nan 0.000 0.452 24 Y N 0.055 120.281 120.300 -0.122 0.000 2.373 24 Y HA 0.071 4.613 4.550 -0.013 0.000 0.293 24 Y C 2.445 178.317 175.900 -0.045 0.000 1.129 24 Y CA 0.882 58.893 58.100 -0.148 0.000 1.226 24 Y CB -1.158 37.162 38.460 -0.232 0.000 1.000 24 Y HN 0.166 nan 8.280 nan 0.000 0.549 25 G N -0.294 108.588 108.800 0.136 0.000 2.402 25 G HA2 -0.144 3.808 3.960 -0.013 0.000 0.216 25 G HA3 -0.144 3.808 3.960 -0.013 0.000 0.216 25 G C 1.966 176.905 174.900 0.065 0.000 1.162 25 G CA 1.031 46.193 45.100 0.103 0.000 0.777 25 G HN 0.428 nan 8.290 nan 0.000 0.539 26 A N 0.737 123.598 122.820 0.069 0.000 1.877 26 A HA -0.029 4.283 4.320 -0.013 0.000 0.216 26 A C 2.146 179.770 177.584 0.067 0.000 1.186 26 A CA 2.024 54.103 52.037 0.070 0.000 0.620 26 A CB -0.503 18.537 19.000 0.067 0.000 0.822 26 A HN 0.468 nan 8.150 nan 0.000 0.443 27 E N -0.131 120.118 120.200 0.082 0.000 2.077 27 E HA -0.139 4.203 4.350 -0.013 0.000 0.193 27 E C 2.113 178.729 176.600 0.026 0.000 0.989 27 E CA 1.055 57.502 56.400 0.078 0.000 0.800 27 E CB -0.257 29.502 29.700 0.098 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 0.980 123.809 122.820 0.015 0.000 1.933 28 A HA -0.148 4.164 4.320 -0.013 0.000 0.218 28 A C 2.192 179.716 177.584 -0.100 0.000 1.175 28 A CA 1.069 53.092 52.037 -0.025 0.000 0.628 28 A CB -0.599 18.408 19.000 0.011 0.000 0.814 28 A HN 0.311 nan 8.150 nan 0.000 0.444 29 L N -0.999 120.141 121.223 -0.139 0.000 2.046 29 L HA -0.204 4.128 4.340 -0.013 0.000 0.208 29 L C 2.671 179.248 176.870 -0.489 0.000 1.077 29 L CA 1.841 56.437 54.840 -0.407 0.000 0.747 29 L CB -0.496 41.419 42.059 -0.241 0.000 0.896 29 L HN 0.592 nan 8.230 nan 0.000 0.432 30 E N 0.372 120.511 120.200 -0.101 0.000 2.058 30 E HA -0.256 4.086 4.350 -0.013 0.000 0.194 30 E C 2.350 178.963 176.600 0.023 0.000 0.997 30 E CA 1.296 57.740 56.400 0.073 0.000 0.801 30 E CB 0.089 29.874 29.700 0.142 0.000 0.746 30 E HN 0.338 nan 8.360 nan 0.000 0.450 31 R N -0.074 120.410 120.500 -0.026 0.000 2.091 31 R HA -0.148 4.184 4.340 -0.013 0.000 0.238 31 R C 2.560 178.855 176.300 -0.008 0.000 1.136 31 R CA 1.736 57.822 56.100 -0.023 0.000 0.959 31 R CB -0.355 29.925 30.300 -0.032 0.000 0.856 31 R HN 0.351 nan 8.270 nan 0.000 0.437 32 M N 0.057 119.624 119.600 -0.055 0.000 2.067 32 M HA -0.181 4.292 4.480 -0.013 0.000 0.260 32 M C 1.535 177.884 176.300 0.083 0.000 1.069 32 M CA 1.833 57.150 55.300 0.027 0.000 1.117 32 M CB -0.073 32.413 32.600 -0.190 0.000 1.334 32 M HN 0.019 nan 8.290 nan 0.000 0.407 33 F N 0.643 120.649 119.950 0.092 0.000 2.161 33 F HA -0.194 4.324 4.527 -0.014 0.000 0.300 33 F C 2.133 177.959 175.800 0.042 0.000 1.089 33 F CA 1.227 59.266 58.000 0.065 0.000 1.282 33 F CB -1.141 37.869 39.000 0.016 0.000 1.010 33 F HN 0.172 nan 8.300 nan 0.000 0.485 34 L N -1.514 119.815 121.223 0.176 0.000 2.095 34 L HA -0.124 4.208 4.340 -0.013 0.000 0.204 34 L C 2.409 179.248 176.870 -0.052 0.000 1.080 34 L CA 1.123 55.998 54.840 0.058 0.000 0.759 34 L CB -0.796 41.278 42.059 0.025 0.000 0.914 34 L HN 0.014 nan 8.230 nan 0.000 0.439 35 S N -0.645 114.956 115.700 -0.164 0.000 2.395 35 S HA 0.022 4.484 4.470 -0.013 0.000 0.225 35 S C 0.327 174.482 174.600 -0.741 0.000 1.027 35 S CA 0.904 58.785 58.200 -0.530 0.000 0.965 35 S CB 0.022 62.732 63.200 -0.816 0.000 0.812 35 S HN 0.185 nan 8.310 nan 0.000 0.482 36 F N 1.102 121.107 119.950 0.091 0.000 2.550 36 F HA 0.387 4.923 4.527 0.014 0.000 0.348 36 F C -2.150 173.733 175.800 0.139 0.000 1.219 36 F CA -2.472 55.588 58.000 0.099 0.000 1.203 36 F CB 1.120 40.175 39.000 0.091 0.000 1.436 36 F HN -0.050 nan 8.300 nan 0.000 0.541 37 P HA -0.179 nan 4.420 nan 0.000 0.221 37 P C 1.665 179.086 177.300 0.202 0.000 1.145 37 P CA 1.607 64.822 63.100 0.191 0.000 0.795 37 P CB -0.232 31.534 31.700 0.108 0.000 0.775 38 T N -2.908 111.773 114.554 0.211 0.000 2.881 38 T HA -0.151 4.191 4.350 -0.013 0.000 0.270 38 T C 1.751 176.593 174.700 0.236 0.000 1.068 38 T CA 1.976 64.180 62.100 0.175 0.000 1.131 38 T CB -1.822 67.138 68.868 0.153 0.000 0.871 38 T HN 0.270 nan 8.240 nan 0.000 0.479 39 T N 0.055 114.817 114.554 0.346 0.000 2.929 39 T HA 0.005 4.347 4.350 -0.013 0.000 0.271 39 T C 1.773 176.827 174.700 0.589 0.000 1.085 39 T CA 0.877 63.275 62.100 0.496 0.000 1.125 39 T CB -0.525 68.604 68.868 0.435 0.000 0.874 39 T HN 0.453 nan 8.240 nan 0.000 0.494 40 K N 1.369 122.005 120.400 0.393 0.000 2.362 40 K HA -0.023 4.289 4.320 -0.013 0.000 0.200 40 K C 2.530 179.213 176.600 0.138 0.000 1.046 40 K CA 1.415 57.817 56.287 0.191 0.000 0.952 40 K CB -0.375 32.136 32.500 0.018 0.000 0.753 40 K HN 0.690 nan 8.250 nan 0.000 0.466 41 T N -1.959 112.630 114.554 0.058 0.000 3.007 41 T HA -0.148 4.194 4.350 -0.013 0.000 0.270 41 T C 1.392 175.935 174.700 -0.262 0.000 1.107 41 T CA 0.869 62.878 62.100 -0.152 0.000 1.118 41 T CB -0.294 68.406 68.868 -0.281 0.000 0.889 41 T HN 0.186 nan 8.240 nan 0.000 0.506 42 Y N 0.097 120.404 120.300 0.012 0.000 2.511 42 Y HA 0.414 4.951 4.550 -0.020 0.000 0.279 42 Y C 0.337 175.907 175.900 -0.550 0.000 1.157 42 Y CA -0.775 57.168 58.100 -0.262 0.000 1.300 42 Y CB 0.052 38.299 38.460 -0.355 0.000 1.052 42 Y HN 0.244 nan 8.280 nan 0.000 0.529 43 F N 0.287 120.206 119.950 -0.052 0.000 2.577 43 F HA 0.343 4.859 4.527 -0.018 0.000 0.342 43 F C -1.857 173.841 175.800 -0.170 0.000 1.479 43 F CA -2.291 55.521 58.000 -0.313 0.000 1.110 43 F CB 0.684 39.270 39.000 -0.690 0.000 1.306 43 F HN -0.133 nan 8.300 nan 0.000 0.554 44 P HA -0.175 nan 4.420 nan 0.000 0.223 44 P C 1.085 178.497 177.300 0.186 0.000 1.151 44 P CA 1.529 64.704 63.100 0.124 0.000 0.787 44 P CB -0.104 31.643 31.700 0.077 0.000 0.788 45 H N -3.083 116.049 119.070 0.103 0.000 2.539 45 H HA 0.226 4.773 4.556 -0.014 0.000 0.269 45 H C 0.059 175.601 175.328 0.358 0.000 0.980 45 H CA -0.596 55.561 56.048 0.180 0.000 1.152 45 H CB -0.743 29.119 29.762 0.168 0.000 1.407 45 H HN 0.009 nan 8.280 nan 0.000 0.564 46 F N 1.824 121.613 119.950 -0.268 0.000 2.432 46 F HA 0.257 4.779 4.527 -0.009 0.000 0.329 46 F C 0.394 176.114 175.800 -0.134 0.000 1.076 46 F CA -1.832 56.033 58.000 -0.225 0.000 1.018 46 F CB 1.459 40.300 39.000 -0.264 0.000 1.201 46 F HN -0.036 nan 8.300 nan 0.000 0.489 47 D N 2.699 123.098 120.400 -0.003 0.000 2.380 47 D HA 0.198 4.830 4.640 -0.013 0.000 0.230 47 D C 0.233 176.515 176.300 -0.031 0.000 1.154 47 D CA 0.130 54.111 54.000 -0.031 0.000 0.859 47 D CB 0.446 41.208 40.800 -0.064 0.000 1.045 47 D HN 0.479 nan 8.370 nan 0.000 0.495 48 L N 2.704 123.901 121.223 -0.044 0.000 2.653 48 L HA 0.090 4.422 4.340 -0.013 0.000 0.231 48 L C 1.025 177.893 176.870 -0.004 0.000 1.153 48 L CA -0.286 54.503 54.840 -0.084 0.000 0.933 48 L CB -0.305 41.586 42.059 -0.280 0.000 1.175 48 L HN 0.299 nan 8.230 nan 0.000 0.473 49 S N -1.879 113.824 115.700 0.006 0.000 2.579 49 S HA 0.027 4.489 4.470 -0.013 0.000 0.275 49 S C 0.102 174.745 174.600 0.071 0.000 1.345 49 S CA -0.523 57.703 58.200 0.043 0.000 1.031 49 S CB 0.603 63.819 63.200 0.026 0.000 0.892 49 S HN 0.300 nan 8.310 nan 0.000 0.529 50 H N 1.027 120.113 119.070 0.026 0.000 3.125 50 H HA 0.359 4.906 4.556 -0.014 0.000 0.310 50 H C 1.592 176.934 175.328 0.023 0.000 0.980 50 H CA 1.518 57.586 56.048 0.033 0.000 1.422 50 H CB -0.312 29.465 29.762 0.025 0.000 1.432 50 H HN 1.187 nan 8.280 nan 0.000 0.577 51 G N 2.958 111.407 108.800 -0.584 0.000 2.195 51 G HA2 -0.311 3.642 3.960 -0.013 0.000 0.246 51 G HA3 -0.311 3.642 3.960 -0.013 0.000 0.246 51 G C 0.543 175.338 174.900 -0.175 0.000 0.984 51 G CA 0.381 45.234 45.100 -0.413 0.000 0.633 51 G HN 0.948 nan 8.290 nan 0.000 0.525 52 S N 0.697 116.330 115.700 -0.112 0.000 2.563 52 S HA 0.445 4.907 4.470 -0.013 0.000 0.294 52 S C 1.859 176.409 174.600 -0.084 0.000 1.279 52 S CA 0.804 58.954 58.200 -0.083 0.000 1.069 52 S CB 0.861 64.023 63.200 -0.063 0.000 0.828 52 S HN 1.711 nan 8.310 nan 0.000 0.497 53 A N 4.595 127.358 122.820 -0.094 0.000 2.067 53 A HA -0.058 4.255 4.320 -0.013 0.000 0.219 53 A C 2.123 179.637 177.584 -0.116 0.000 1.158 53 A CA 1.290 53.276 52.037 -0.084 0.000 0.661 53 A CB -0.441 18.515 19.000 -0.074 0.000 0.801 53 A HN 0.949 nan 8.150 nan 0.000 0.452 54 Q N -0.653 119.018 119.800 -0.215 0.000 2.079 54 Q HA -0.093 4.239 4.340 -0.013 0.000 0.200 54 Q C 2.077 177.933 176.000 -0.241 0.000 0.974 54 Q CA 1.569 57.108 55.803 -0.441 0.000 0.840 54 Q CB -0.234 27.955 28.738 -0.915 0.000 0.898 54 Q HN 0.495 nan 8.270 nan 0.000 0.430 55 V N 1.257 121.140 119.914 -0.052 0.000 2.358 55 V HA -0.238 3.874 4.120 -0.013 0.000 0.246 55 V C 2.111 178.295 176.094 0.152 0.000 1.047 55 V CA 1.566 63.979 62.300 0.187 0.000 1.035 55 V CB -0.406 31.534 31.823 0.196 0.000 0.658 55 V HN 0.284 nan 8.190 nan 0.000 0.452 56 K N 0.301 120.736 120.400 0.058 0.000 2.032 56 K HA -0.154 4.158 4.320 -0.013 0.000 0.209 56 K C 2.259 178.895 176.600 0.061 0.000 1.048 56 K CA 1.688 58.000 56.287 0.042 0.000 0.927 56 K CB -0.803 31.697 32.500 -0.001 0.000 0.712 56 K HN 0.552 nan 8.250 nan 0.000 0.441 57 G N 0.536 109.370 108.800 0.057 0.000 2.421 57 G HA2 -0.305 3.648 3.960 -0.013 0.000 0.216 57 G HA3 -0.305 3.648 3.960 -0.013 0.000 0.216 57 G C 1.402 176.402 174.900 0.168 0.000 1.171 57 G CA 1.280 46.429 45.100 0.082 0.000 0.775 57 G HN 0.368 nan 8.290 nan 0.000 0.543 58 H N 0.815 119.980 119.070 0.159 0.000 2.389 58 H HA 0.029 4.576 4.556 -0.015 0.000 0.299 58 H C 2.685 178.126 175.328 0.189 0.000 1.081 58 H CA 1.721 57.924 56.048 0.259 0.000 1.345 58 H CB -0.597 29.444 29.762 0.465 0.000 1.393 58 H HN 0.228 nan 8.280 nan 0.000 0.520 59 G N 0.864 109.724 108.800 0.100 0.000 2.440 59 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.218 59 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.218 59 G C 1.815 176.721 174.900 0.010 0.000 1.154 59 G CA 0.755 45.870 45.100 0.025 0.000 0.767 59 G HN 0.282 nan 8.290 nan 0.000 0.552 60 K N 0.791 121.209 120.400 0.030 0.000 2.057 60 K HA -0.048 4.264 4.320 -0.013 0.000 0.207 60 K C 2.527 179.150 176.600 0.038 0.000 1.049 60 K CA 1.188 57.494 56.287 0.032 0.000 0.931 60 K CB -0.254 32.266 32.500 0.033 0.000 0.714 60 K HN 0.297 nan 8.250 nan 0.000 0.440 61 K N 0.139 120.554 120.400 0.025 0.000 2.057 61 K HA -0.078 4.234 4.320 -0.013 0.000 0.206 61 K C 2.133 178.740 176.600 0.012 0.000 1.050 61 K CA 1.130 57.438 56.287 0.035 0.000 0.935 61 K CB -0.127 32.417 32.500 0.074 0.000 0.715 61 K HN -0.082 nan 8.250 nan 0.000 0.439 62 V N 1.594 121.461 119.914 -0.079 0.000 2.295 62 V HA -0.275 3.838 4.120 -0.013 0.000 0.246 62 V C 2.399 178.540 176.094 0.078 0.000 1.049 62 V CA 2.113 64.395 62.300 -0.030 0.000 1.024 62 V CB -0.689 31.076 31.823 -0.097 0.000 0.648 62 V HN 0.370 nan 8.190 nan 0.000 0.447 63 A N -0.127 122.762 122.820 0.115 0.000 1.902 63 A HA -0.250 4.062 4.320 -0.013 0.000 0.217 63 A C 1.976 179.713 177.584 0.255 0.000 1.181 63 A CA 2.033 54.220 52.037 0.250 0.000 0.623 63 A CB -0.643 18.474 19.000 0.195 0.000 0.818 63 A HN 0.548 nan 8.150 nan 0.000 0.443 64 D N 0.131 120.624 120.400 0.154 0.000 2.144 64 D HA -0.044 4.588 4.640 -0.013 0.000 0.199 64 D C 2.182 178.553 176.300 0.119 0.000 0.984 64 D CA 1.459 55.541 54.000 0.137 0.000 0.834 64 D CB -0.436 40.421 40.800 0.094 0.000 0.955 64 D HN 0.436 nan 8.370 nan 0.000 0.465 65 A N 0.533 123.409 122.820 0.093 0.000 1.933 65 A HA -0.129 4.183 4.320 -0.013 0.000 0.218 65 A C 2.064 179.667 177.584 0.032 0.000 1.175 65 A CA 0.830 52.904 52.037 0.062 0.000 0.628 65 A CB -0.500 18.536 19.000 0.059 0.000 0.814 65 A HN 0.130 nan 8.150 nan 0.000 0.444 66 L N -0.188 121.046 121.223 0.018 0.000 2.056 66 L HA -0.094 4.238 4.340 -0.013 0.000 0.207 66 L C 2.658 179.377 176.870 -0.253 0.000 1.078 66 L CA 2.360 57.117 54.840 -0.139 0.000 0.749 66 L CB -1.472 40.474 42.059 -0.189 0.000 0.901 66 L HN 0.378 nan 8.230 nan 0.000 0.433 67 T N -0.754 113.799 114.554 -0.003 0.000 2.746 67 T HA -0.191 4.151 4.350 -0.013 0.000 0.267 67 T C 1.729 176.461 174.700 0.053 0.000 1.039 67 T CA 1.515 63.671 62.100 0.093 0.000 1.142 67 T CB -0.268 68.806 68.868 0.344 0.000 0.866 67 T HN 0.296 nan 8.240 nan 0.000 0.444 68 N N 1.529 120.285 118.700 0.092 0.000 2.120 68 N HA -0.062 4.671 4.740 -0.013 0.000 0.188 68 N C 1.901 177.524 175.510 0.189 0.000 1.024 68 N CA 1.615 54.757 53.050 0.155 0.000 0.852 68 N CB -0.487 38.059 38.487 0.097 0.000 1.003 68 N HN 0.358 nan 8.380 nan 0.000 0.424 69 A N -0.096 122.780 122.820 0.094 0.000 1.933 69 A HA -0.050 4.262 4.320 -0.013 0.000 0.218 69 A C 2.446 180.128 177.584 0.164 0.000 1.175 69 A CA 1.567 53.683 52.037 0.132 0.000 0.628 69 A CB -0.845 18.207 19.000 0.088 0.000 0.814 69 A HN 0.184 nan 8.150 nan 0.000 0.444 70 V N -0.144 119.776 119.914 0.010 0.000 2.295 70 V HA -0.242 3.870 4.120 -0.013 0.000 0.246 70 V C 3.046 179.091 176.094 -0.082 0.000 1.049 70 V CA 1.903 64.103 62.300 -0.167 0.000 1.024 70 V CB -1.196 30.380 31.823 -0.411 0.000 0.648 70 V HN 0.606 nan 8.190 nan 0.000 0.447 71 A N -1.337 121.456 122.820 -0.045 0.000 1.972 71 A HA -0.198 4.114 4.320 -0.013 0.000 0.219 71 A C 1.713 179.081 177.584 -0.359 0.000 1.169 71 A CA 1.471 53.417 52.037 -0.152 0.000 0.635 71 A CB -0.502 18.432 19.000 -0.109 0.000 0.810 71 A HN 0.722 nan 8.150 nan 0.000 0.446 72 H N -1.360 117.716 119.070 0.010 0.000 2.467 72 H HA 0.206 4.754 4.556 -0.014 0.000 0.275 72 H C 1.336 176.681 175.328 0.028 0.000 1.131 72 H CA 0.194 56.252 56.048 0.016 0.000 0.989 72 H CB 0.330 30.101 29.762 0.016 0.000 1.696 72 H HN 0.243 nan 8.280 nan 0.000 0.574 73 V N 0.894 120.850 119.914 0.070 0.000 2.546 73 V HA -0.222 3.890 4.120 -0.013 0.000 0.254 73 V C 1.292 177.432 176.094 0.077 0.000 1.076 73 V CA 2.090 64.447 62.300 0.095 0.000 1.087 73 V CB 0.044 31.893 31.823 0.043 0.000 0.674 73 V HN 0.480 nan 8.190 nan 0.000 0.470 74 D N -0.890 119.542 120.400 0.053 0.000 2.349 74 D HA 0.017 4.650 4.640 -0.013 0.000 0.215 74 D C 0.441 176.772 176.300 0.052 0.000 1.016 74 D CA 0.616 54.642 54.000 0.043 0.000 0.870 74 D CB 0.347 41.162 40.800 0.025 0.000 0.917 74 D HN 0.533 nan 8.370 nan 0.000 0.524 75 D N 0.004 120.453 120.400 0.082 0.000 2.879 75 D HA 0.179 4.812 4.640 -0.013 0.000 0.351 75 D C 1.261 177.602 176.300 0.070 0.000 1.239 75 D CA -0.122 53.923 54.000 0.075 0.000 0.771 75 D CB 0.239 41.099 40.800 0.100 0.000 1.176 75 D HN -0.210 nan 8.370 nan 0.000 0.496 76 M N 0.148 119.778 119.600 0.050 0.000 2.099 76 M HA 0.013 4.485 4.480 -0.013 0.000 0.262 76 M C -0.817 175.472 176.300 -0.018 0.000 1.067 76 M CA 1.510 56.822 55.300 0.021 0.000 1.124 76 M CB -0.956 31.646 32.600 0.004 0.000 1.353 76 M HN 0.146 nan 8.290 nan 0.000 0.410 77 P HA -0.131 nan 4.420 nan 0.000 0.215 77 P C 0.359 177.643 177.300 -0.028 0.000 1.153 77 P CA 1.509 64.591 63.100 -0.031 0.000 0.853 77 P CB -0.350 31.335 31.700 -0.025 0.000 0.788 78 N N -0.152 118.533 118.700 -0.024 0.000 2.135 78 N HA -0.062 4.670 4.740 -0.013 0.000 0.186 78 N C 1.837 177.308 175.510 -0.065 0.000 1.027 78 N CA 1.190 54.220 53.050 -0.033 0.000 0.849 78 N CB -1.131 37.344 38.487 -0.020 0.000 1.002 78 N HN 0.014 nan 8.380 nan 0.000 0.425 79 A N 0.885 123.646 122.820 -0.100 0.000 1.940 79 A HA -0.027 4.285 4.320 -0.013 0.000 0.219 79 A C 1.771 179.295 177.584 -0.100 0.000 1.176 79 A CA 1.100 53.027 52.037 -0.184 0.000 0.631 79 A CB -0.619 18.247 19.000 -0.224 0.000 0.814 79 A HN 0.262 nan 8.150 nan 0.000 0.446 80 L N -0.676 120.512 121.223 -0.058 0.000 2.653 80 L HA 0.105 4.437 4.340 -0.013 0.000 0.231 80 L C 2.204 179.066 176.870 -0.013 0.000 1.153 80 L CA 0.264 55.084 54.840 -0.033 0.000 0.933 80 L CB -0.025 42.004 42.059 -0.050 0.000 1.175 80 L HN 0.390 nan 8.230 nan 0.000 0.473 81 S N 0.998 116.690 115.700 -0.014 0.000 2.365 81 S HA -0.254 4.209 4.470 -0.013 0.000 0.225 81 S C 2.193 176.812 174.600 0.031 0.000 1.039 81 S CA 1.844 60.047 58.200 0.006 0.000 1.033 81 S CB 0.101 63.301 63.200 0.001 0.000 0.887 81 S HN 0.556 nan 8.310 nan 0.000 0.447 82 A N 0.502 123.342 122.820 0.032 0.000 1.969 82 A HA 0.047 4.359 4.320 -0.013 0.000 0.218 82 A C 2.043 179.678 177.584 0.085 0.000 1.169 82 A CA 1.190 53.258 52.037 0.052 0.000 0.635 82 A CB -0.583 18.441 19.000 0.041 0.000 0.810 82 A HN 0.500 nan 8.150 nan 0.000 0.445 83 L N -0.338 120.943 121.223 0.097 0.000 2.109 83 L HA -0.023 4.309 4.340 -0.013 0.000 0.207 83 L C 2.652 179.664 176.870 0.238 0.000 1.086 83 L CA 1.976 56.928 54.840 0.187 0.000 0.760 83 L CB -0.660 41.487 42.059 0.147 0.000 0.910 83 L HN 0.309 nan 8.230 nan 0.000 0.437 84 S N -0.467 115.298 115.700 0.108 0.000 2.368 84 S HA -0.173 4.289 4.470 -0.013 0.000 0.225 84 S C 1.540 176.185 174.600 0.076 0.000 1.030 84 S CA 1.310 59.555 58.200 0.075 0.000 0.999 84 S CB -0.291 62.919 63.200 0.018 0.000 0.844 84 S HN 0.477 nan 8.310 nan 0.000 0.459 85 D N 1.243 121.691 120.400 0.080 0.000 2.097 85 D HA -0.074 4.558 4.640 -0.013 0.000 0.195 85 D C 1.929 178.260 176.300 0.052 0.000 0.989 85 D CA 0.671 54.732 54.000 0.102 0.000 0.827 85 D CB -0.525 40.360 40.800 0.143 0.000 0.966 85 D HN 0.207 nan 8.370 nan 0.000 0.456 86 L N 0.451 121.717 121.223 0.072 0.000 2.012 86 L HA -0.190 4.142 4.340 -0.013 0.000 0.210 86 L C 2.026 178.844 176.870 -0.087 0.000 1.073 86 L CA 1.952 56.792 54.840 -0.001 0.000 0.748 86 L CB -0.569 41.484 42.059 -0.009 0.000 0.891 86 L HN 0.061 nan 8.230 nan 0.000 0.431 87 H N -0.857 118.216 119.070 0.006 0.000 2.363 87 H HA 0.077 4.625 4.556 -0.013 0.000 0.301 87 H C 2.155 177.337 175.328 -0.243 0.000 1.074 87 H CA 1.389 57.462 56.048 0.042 0.000 1.354 87 H CB -0.458 29.480 29.762 0.294 0.000 1.397 87 H HN 0.480 nan 8.280 nan 0.000 0.516 88 A N 0.464 123.099 122.820 -0.307 0.000 1.898 88 A HA -0.165 4.148 4.320 -0.013 0.000 0.216 88 A C 1.490 178.586 177.584 -0.814 0.000 1.181 88 A CA 1.710 53.199 52.037 -0.914 0.000 0.620 88 A CB -0.235 18.273 19.000 -0.822 0.000 0.819 88 A HN 0.472 nan 8.150 nan 0.000 0.442 89 H N -1.959 117.003 119.070 -0.180 0.000 2.639 89 H HA 0.198 4.748 4.556 -0.010 0.000 0.267 89 H C 1.744 177.004 175.328 -0.113 0.000 0.958 89 H CA 1.204 57.174 56.048 -0.130 0.000 1.221 89 H CB 0.391 30.108 29.762 -0.076 0.000 1.446 89 H HN 0.571 nan 8.280 nan 0.000 0.512 90 K N 0.682 121.054 120.400 -0.047 0.000 2.363 90 K HA 0.137 4.449 4.320 -0.013 0.000 0.215 90 K C 1.885 178.426 176.600 -0.098 0.000 1.179 90 K CA 0.013 56.264 56.287 -0.060 0.000 0.856 90 K CB 0.331 32.799 32.500 -0.053 0.000 1.371 90 K HN -0.019 nan 8.250 nan 0.000 0.455 91 L N 1.057 122.196 121.223 -0.141 0.000 2.056 91 L HA 0.008 4.340 4.340 -0.013 0.000 0.207 91 L C 0.499 177.330 176.870 -0.066 0.000 1.078 91 L CA 0.908 55.665 54.840 -0.138 0.000 0.749 91 L CB -0.406 41.505 42.059 -0.247 0.000 0.901 91 L HN 0.292 nan 8.230 nan 0.000 0.433 92 R N -0.389 120.047 120.500 -0.106 0.000 3.264 92 R HA -0.133 4.199 4.340 -0.013 0.000 0.251 92 R C -0.768 175.598 176.300 0.110 0.000 0.971 92 R CA -0.163 55.875 56.100 -0.103 0.000 0.658 92 R CB -1.946 28.304 30.300 -0.083 0.000 1.095 92 R HN 0.069 nan 8.270 nan 0.000 0.443 93 V N 1.116 121.113 119.914 0.137 0.000 2.508 93 V HA 0.009 4.121 4.120 -0.013 0.000 0.281 93 V C 1.180 177.422 176.094 0.248 0.000 1.041 93 V CA -0.250 61.985 62.300 -0.108 0.000 1.016 93 V CB 1.243 32.859 31.823 -0.345 0.000 0.984 93 V HN 0.263 nan 8.190 nan 0.000 0.478 94 D N 6.568 127.094 120.400 0.210 0.000 2.493 94 D HA 0.012 4.644 4.640 -0.013 0.000 0.240 94 D C -1.541 174.879 176.300 0.201 0.000 1.142 94 D CA -1.040 53.110 54.000 0.251 0.000 0.872 94 D CB 1.825 42.770 40.800 0.242 0.000 1.173 94 D HN 0.271 nan 8.370 nan 0.000 0.467 95 P HA -0.156 nan 4.420 nan 0.000 0.218 95 P C 1.600 178.994 177.300 0.156 0.000 1.146 95 P CA 0.364 63.507 63.100 0.072 0.000 0.813 95 P CB 0.297 31.896 31.700 -0.167 0.000 0.778 96 V N -0.305 119.659 119.914 0.084 0.000 2.469 96 V HA -0.295 3.817 4.120 -0.013 0.000 0.251 96 V C 1.698 177.799 176.094 0.012 0.000 1.064 96 V CA 2.148 64.472 62.300 0.039 0.000 1.066 96 V CB -1.300 30.544 31.823 0.036 0.000 0.667 96 V HN 0.182 nan 8.190 nan 0.000 0.461 97 N N -0.667 118.032 118.700 -0.001 0.000 2.309 97 N HA -0.106 4.626 4.740 -0.013 0.000 0.182 97 N C 1.544 176.926 175.510 -0.215 0.000 1.018 97 N CA 1.153 54.124 53.050 -0.131 0.000 0.876 97 N CB -0.267 38.100 38.487 -0.199 0.000 0.972 97 N HN 0.475 nan 8.380 nan 0.000 0.434 98 F N 1.836 121.717 119.950 -0.114 0.000 2.171 98 F HA -0.140 4.368 4.527 -0.031 0.000 0.300 98 F C 2.342 178.078 175.800 -0.107 0.000 1.090 98 F CA 0.940 58.868 58.000 -0.120 0.000 1.293 98 F CB -0.233 38.670 39.000 -0.162 0.000 1.013 98 F HN 0.098 nan 8.300 nan 0.000 0.486 99 K N 0.938 121.364 120.400 0.044 0.000 2.148 99 K HA -0.125 4.187 4.320 -0.013 0.000 0.204 99 K C 1.807 178.358 176.600 -0.081 0.000 1.050 99 K CA 1.524 57.801 56.287 -0.017 0.000 0.942 99 K CB -0.722 31.753 32.500 -0.042 0.000 0.724 99 K HN 0.339 nan 8.250 nan 0.000 0.446 100 L N 1.058 122.164 121.223 -0.195 0.000 2.044 100 L HA -0.074 4.258 4.340 -0.013 0.000 0.205 100 L C 2.721 179.523 176.870 -0.114 0.000 1.075 100 L CA 0.751 55.370 54.840 -0.368 0.000 0.747 100 L CB -0.567 41.134 42.059 -0.598 0.000 0.903 100 L HN 0.176 nan 8.230 nan 0.000 0.435 101 L N -0.493 120.676 121.223 -0.090 0.000 2.046 101 L HA -0.205 4.127 4.340 -0.013 0.000 0.208 101 L C 2.736 179.619 176.870 0.021 0.000 1.077 101 L CA 1.313 56.128 54.840 -0.042 0.000 0.747 101 L CB -0.082 41.924 42.059 -0.088 0.000 0.896 101 L HN 0.270 nan 8.230 nan 0.000 0.432 102 S N -1.191 114.533 115.700 0.041 0.000 2.359 102 S HA -0.294 4.168 4.470 -0.013 0.000 0.224 102 S C 1.850 176.523 174.600 0.122 0.000 1.035 102 S CA 1.501 59.749 58.200 0.081 0.000 1.018 102 S CB -0.616 62.630 63.200 0.075 0.000 0.876 102 S HN 0.606 nan 8.310 nan 0.000 0.448 103 H N 0.119 119.214 119.070 0.041 0.000 2.352 103 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 103 H C 2.100 177.482 175.328 0.090 0.000 1.097 103 H CA 1.804 57.901 56.048 0.081 0.000 1.311 103 H CB -0.349 29.461 29.762 0.081 0.000 1.377 103 H HN 0.410 nan 8.280 nan 0.000 0.504 104 C N 0.712 120.011 119.300 -0.001 0.000 2.422 104 C HA -0.101 4.351 4.460 -0.013 0.000 0.279 104 C C 2.907 177.852 174.990 -0.074 0.000 1.305 104 C CA 0.146 59.127 59.018 -0.062 0.000 1.757 104 C CB -1.052 26.716 27.740 0.047 0.000 1.962 104 C HN 0.490 nan 8.230 nan 0.000 0.499 105 L N 0.044 121.263 121.223 -0.006 0.000 2.056 105 L HA -0.053 4.279 4.340 -0.013 0.000 0.207 105 L C 2.316 179.189 176.870 0.005 0.000 1.078 105 L CA 1.611 56.480 54.840 0.047 0.000 0.749 105 L CB -1.346 40.790 42.059 0.127 0.000 0.901 105 L HN 0.180 nan 8.230 nan 0.000 0.433 106 L N -1.263 119.957 121.223 -0.005 0.000 2.017 106 L HA -0.178 4.154 4.340 -0.013 0.000 0.208 106 L C 2.547 179.237 176.870 -0.300 0.000 1.073 106 L CA 1.380 56.197 54.840 -0.039 0.000 0.745 106 L CB -0.817 41.295 42.059 0.088 0.000 0.894 106 L HN 0.031 nan 8.230 nan 0.000 0.432 107 V N -1.077 118.643 119.914 -0.323 0.000 2.343 107 V HA -0.318 3.795 4.120 -0.013 0.000 0.247 107 V C 2.415 178.306 176.094 -0.338 0.000 1.051 107 V CA 2.148 64.232 62.300 -0.360 0.000 1.036 107 V CB -1.011 30.612 31.823 -0.334 0.000 0.654 107 V HN 0.503 nan 8.190 nan 0.000 0.451 108 T N 0.313 114.721 114.554 -0.243 0.000 2.708 108 T HA -0.156 4.186 4.350 -0.013 0.000 0.266 108 T C 1.885 176.417 174.700 -0.280 0.000 1.037 108 T CA 1.392 63.376 62.100 -0.194 0.000 1.146 108 T CB -0.326 68.474 68.868 -0.114 0.000 0.865 108 T HN 0.154 nan 8.240 nan 0.000 0.435 109 L N 1.314 122.348 121.223 -0.315 0.000 2.017 109 L HA 0.038 4.371 4.340 -0.013 0.000 0.208 109 L C 2.859 179.384 176.870 -0.575 0.000 1.073 109 L CA 1.685 56.321 54.840 -0.341 0.000 0.745 109 L CB -1.471 40.509 42.059 -0.132 0.000 0.894 109 L HN 0.261 nan 8.230 nan 0.000 0.432 110 A N -0.757 121.442 122.820 -1.034 0.000 1.917 110 A HA -0.212 4.100 4.320 -0.013 0.000 0.219 110 A C 2.405 179.666 177.584 -0.538 0.000 1.182 110 A CA 1.996 53.328 52.037 -1.175 0.000 0.633 110 A CB -0.913 17.392 19.000 -1.158 0.000 0.819 110 A HN 0.421 nan 8.150 nan 0.000 0.448 111 A N -2.294 120.244 122.820 -0.469 0.000 2.066 111 A HA -0.076 4.236 4.320 -0.013 0.000 0.218 111 A C 1.876 179.115 177.584 -0.575 0.000 1.157 111 A CA 1.367 53.133 52.037 -0.452 0.000 0.670 111 A CB -0.540 18.185 19.000 -0.458 0.000 0.804 111 A HN 0.695 nan 8.150 nan 0.000 0.453 112 H N -1.899 116.942 119.070 -0.382 0.000 2.885 112 H HA 0.335 4.883 4.556 -0.014 0.000 0.260 112 H C -0.118 175.083 175.328 -0.212 0.000 0.985 112 H CA 0.177 56.012 56.048 -0.354 0.000 1.210 112 H CB 0.547 29.890 29.762 -0.698 0.000 1.466 112 H HN 0.275 nan 8.280 nan 0.000 0.493 113 L N 3.260 124.430 121.223 -0.088 0.000 2.784 113 L HA 0.188 4.520 4.340 -0.013 0.000 0.241 113 L C -1.627 175.263 176.870 0.034 0.000 1.352 113 L CA -1.344 53.500 54.840 0.006 0.000 0.911 113 L CB 1.291 43.386 42.059 0.061 0.000 1.227 113 L HN -0.055 nan 8.230 nan 0.000 0.501 114 P HA -0.287 nan 4.420 nan 0.000 0.214 114 P C 1.492 178.834 177.300 0.070 0.000 1.169 114 P CA 1.976 65.089 63.100 0.021 0.000 0.908 114 P CB 0.416 32.109 31.700 -0.013 0.000 0.791 115 A N 0.408 123.259 122.820 0.053 0.000 1.902 115 A HA -0.188 4.124 4.320 -0.013 0.000 0.217 115 A C 2.128 179.756 177.584 0.073 0.000 1.181 115 A CA 1.836 53.905 52.037 0.054 0.000 0.623 115 A CB -0.923 18.099 19.000 0.037 0.000 0.818 115 A HN 0.227 nan 8.150 nan 0.000 0.443 116 E N -0.869 119.389 120.200 0.096 0.000 2.158 116 E HA -0.050 4.292 4.350 -0.013 0.000 0.191 116 E C 0.541 177.231 176.600 0.149 0.000 0.982 116 E CA 0.171 56.636 56.400 0.108 0.000 0.823 116 E CB -0.617 29.151 29.700 0.114 0.000 0.766 116 E HN 0.527 nan 8.360 nan 0.000 0.468 117 F N 4.167 124.126 119.950 0.015 0.000 2.625 117 F HA 0.016 4.533 4.527 -0.017 0.000 0.373 117 F C 0.601 176.426 175.800 0.041 0.000 1.158 117 F CA -0.230 57.780 58.000 0.017 0.000 1.354 117 F CB -0.684 38.300 39.000 -0.027 0.000 1.692 117 F HN -0.195 nan 8.300 nan 0.000 0.634 118 T N -0.375 114.131 114.554 -0.080 0.000 2.788 118 T HA 0.225 4.567 4.350 -0.013 0.000 0.287 118 T C -1.458 173.143 174.700 -0.165 0.000 1.007 118 T CA -1.570 60.484 62.100 -0.076 0.000 1.005 118 T CB 1.253 70.100 68.868 -0.034 0.000 1.012 118 T HN 0.041 nan 8.240 nan 0.000 0.530 119 P HA -0.067 nan 4.420 nan 0.000 0.216 119 P C 1.689 178.917 177.300 -0.119 0.000 1.153 119 P CA 1.688 64.732 63.100 -0.095 0.000 0.858 119 P CB -0.349 31.318 31.700 -0.055 0.000 0.789 120 A N -0.754 122.014 122.820 -0.086 0.000 1.902 120 A HA -0.157 4.155 4.320 -0.013 0.000 0.217 120 A C 2.339 179.880 177.584 -0.072 0.000 1.181 120 A CA 1.863 53.858 52.037 -0.069 0.000 0.623 120 A CB -1.672 17.303 19.000 -0.043 0.000 0.818 120 A HN 0.049 nan 8.150 nan 0.000 0.443 121 V N -0.539 119.318 119.914 -0.095 0.000 2.453 121 V HA -0.262 3.850 4.120 -0.013 0.000 0.247 121 V C 2.389 178.410 176.094 -0.122 0.000 1.048 121 V CA 2.133 64.383 62.300 -0.083 0.000 1.049 121 V CB -1.051 30.738 31.823 -0.057 0.000 0.672 121 V HN 0.861 nan 8.190 nan 0.000 0.457 122 H N 0.390 119.174 119.070 -0.476 0.000 2.319 122 H HA -0.202 4.344 4.556 -0.016 0.000 0.299 122 H C 2.252 177.482 175.328 -0.162 0.000 1.092 122 H CA 1.514 57.219 56.048 -0.571 0.000 1.302 122 H CB 0.106 29.402 29.762 -0.776 0.000 1.373 122 H HN 0.416 nan 8.280 nan 0.000 0.497 123 A N 0.147 122.928 122.820 -0.065 0.000 1.902 123 A HA -0.162 4.151 4.320 -0.013 0.000 0.217 123 A C 2.600 180.200 177.584 0.027 0.000 1.181 123 A CA 1.732 53.733 52.037 -0.060 0.000 0.623 123 A CB -0.745 18.198 19.000 -0.096 0.000 0.818 123 A HN 0.502 nan 8.150 nan 0.000 0.443 124 S N -0.161 115.558 115.700 0.031 0.000 2.368 124 S HA -0.079 4.383 4.470 -0.013 0.000 0.225 124 S C 1.821 176.503 174.600 0.136 0.000 1.030 124 S CA 1.400 59.637 58.200 0.062 0.000 0.999 124 S CB -0.430 62.789 63.200 0.032 0.000 0.844 124 S HN 0.499 nan 8.310 nan 0.000 0.459 125 L N 1.036 122.360 121.223 0.168 0.000 2.093 125 L HA -0.145 4.187 4.340 -0.013 0.000 0.208 125 L C 2.381 179.424 176.870 0.288 0.000 1.085 125 L CA 1.351 56.355 54.840 0.273 0.000 0.755 125 L CB -0.504 41.741 42.059 0.310 0.000 0.904 125 L HN 0.254 nan 8.230 nan 0.000 0.435 126 D N 0.146 120.689 120.400 0.238 0.000 2.117 126 D HA -0.185 4.447 4.640 -0.013 0.000 0.197 126 D C 2.169 178.546 176.300 0.129 0.000 0.987 126 D CA 1.347 55.465 54.000 0.196 0.000 0.829 126 D CB 0.179 41.094 40.800 0.191 0.000 0.961 126 D HN 0.095 nan 8.370 nan 0.000 0.460 127 K N -0.787 119.683 120.400 0.116 0.000 2.057 127 K HA -0.130 4.182 4.320 -0.013 0.000 0.207 127 K C 2.090 178.748 176.600 0.097 0.000 1.049 127 K CA 0.954 57.289 56.287 0.081 0.000 0.931 127 K CB -0.378 32.166 32.500 0.072 0.000 0.714 127 K HN 0.181 nan 8.250 nan 0.000 0.440 128 F N 2.120 122.075 119.950 0.008 0.000 2.069 128 F HA -0.203 4.319 4.527 -0.009 0.000 0.298 128 F C 1.757 177.543 175.800 -0.024 0.000 1.113 128 F CA 1.455 59.446 58.000 -0.015 0.000 1.214 128 F CB -0.388 38.603 39.000 -0.015 0.000 0.978 128 F HN -0.109 nan 8.300 nan 0.000 0.474 129 L N -0.046 121.094 121.223 -0.139 0.000 2.083 129 L HA -0.190 4.142 4.340 -0.013 0.000 0.209 129 L C 2.779 179.536 176.870 -0.189 0.000 1.083 129 L CA 1.113 55.820 54.840 -0.221 0.000 0.752 129 L CB -1.258 40.805 42.059 0.007 0.000 0.899 129 L HN 0.291 nan 8.230 nan 0.000 0.433 130 A N -0.678 122.079 122.820 -0.106 0.000 1.930 130 A HA -0.166 4.146 4.320 -0.013 0.000 0.217 130 A C 2.518 180.007 177.584 -0.159 0.000 1.175 130 A CA 1.941 53.918 52.037 -0.100 0.000 0.627 130 A CB -0.475 18.496 19.000 -0.049 0.000 0.815 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 S N -0.401 115.189 115.700 -0.183 0.000 2.355 131 S HA -0.122 4.340 4.470 -0.013 0.000 0.222 131 S C 1.914 176.347 174.600 -0.278 0.000 1.031 131 S CA 1.414 59.496 58.200 -0.196 0.000 0.993 131 S CB -0.471 62.641 63.200 -0.148 0.000 0.859 131 S HN 0.343 nan 8.310 nan 0.000 0.453 132 V N 1.753 121.414 119.914 -0.422 0.000 2.343 132 V HA -0.173 3.940 4.120 -0.013 0.000 0.247 132 V C 2.447 178.348 176.094 -0.321 0.000 1.051 132 V CA 1.915 63.971 62.300 -0.406 0.000 1.036 132 V CB -0.950 30.550 31.823 -0.537 0.000 0.654 132 V HN 0.420 nan 8.190 nan 0.000 0.451 133 S N -0.366 115.159 115.700 -0.293 0.000 2.370 133 S HA -0.223 4.239 4.470 -0.013 0.000 0.226 133 S C 2.089 176.403 174.600 -0.476 0.000 1.033 133 S CA 2.025 60.005 58.200 -0.368 0.000 1.011 133 S CB -0.464 62.616 63.200 -0.201 0.000 0.852 133 S HN 0.692 nan 8.310 nan 0.000 0.457 134 T N 2.071 116.430 114.554 -0.325 0.000 2.746 134 T HA -0.072 4.270 4.350 -0.013 0.000 0.267 134 T C 1.940 176.469 174.700 -0.286 0.000 1.039 134 T CA 1.296 63.223 62.100 -0.287 0.000 1.142 134 T CB -0.447 68.308 68.868 -0.190 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.621 121.382 119.914 -0.254 0.000 2.261 135 V HA -0.114 3.998 4.120 -0.013 0.000 0.246 135 V C 2.491 178.442 176.094 -0.239 0.000 1.047 135 V CA 1.463 63.642 62.300 -0.202 0.000 1.015 135 V CB -0.668 31.058 31.823 -0.161 0.000 0.642 135 V HN 0.460 nan 8.190 nan 0.000 0.446 136 L N -0.483 120.532 121.223 -0.345 0.000 2.349 136 L HA -0.155 4.177 4.340 -0.013 0.000 0.220 136 L C 2.179 178.815 176.870 -0.390 0.000 1.130 136 L CA 1.660 56.268 54.840 -0.386 0.000 0.791 136 L CB -0.500 41.230 42.059 -0.549 0.000 0.918 136 L HN 0.363 nan 8.230 nan 0.000 0.444 137 T N -2.392 111.835 114.554 -0.544 0.000 3.044 137 T HA 0.053 4.395 4.350 -0.013 0.000 0.260 137 T C 1.818 176.332 174.700 -0.312 0.000 1.019 137 T CA 0.127 61.812 62.100 -0.692 0.000 0.921 137 T CB 0.365 68.624 68.868 -1.016 0.000 1.053 137 T HN 0.092 nan 8.240 nan 0.000 0.533 138 S N 1.438 117.032 115.700 -0.178 0.000 2.387 138 S HA -0.040 4.422 4.470 -0.013 0.000 0.230 138 S C 1.527 176.126 174.600 -0.002 0.000 1.035 138 S CA 1.291 59.437 58.200 -0.089 0.000 1.014 138 S CB -0.008 63.147 63.200 -0.074 0.000 0.836 138 S HN 0.462 nan 8.310 nan 0.000 0.466 139 K N -0.607 119.827 120.400 0.057 0.000 2.498 139 K HA 0.202 4.514 4.320 -0.013 0.000 0.207 139 K C 0.436 177.086 176.600 0.084 0.000 1.033 139 K CA -0.188 56.143 56.287 0.072 0.000 1.138 139 K CB 0.229 32.763 32.500 0.055 0.000 0.860 139 K HN 0.250 nan 8.250 nan 0.000 0.490 140 Y N 1.848 122.085 120.300 -0.105 0.000 2.224 140 Y HA -0.164 4.384 4.550 -0.004 0.000 0.289 140 Y C 1.066 176.954 175.900 -0.019 0.000 1.146 140 Y CA 0.969 59.016 58.100 -0.089 0.000 1.182 140 Y CB 0.121 38.537 38.460 -0.072 0.000 0.983 140 Y HN 0.137 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 4.332 4.340 -0.013 0.000 0.208 141 R CA 0.000 56.158 56.100 0.096 0.000 0.921 141 R CB 0.000 30.352 30.300 0.086 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535