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 1yhe_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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 2.759 123.998 121.223 0.026 0.000 2.349 2 L HA 0.607 4.946 4.340 -0.002 0.000 0.275 2 L C 0.833 177.717 176.870 0.024 0.000 1.115 2 L CA 0.111 54.974 54.840 0.038 0.000 0.820 2 L CB 1.610 43.709 42.059 0.066 0.000 1.135 2 L HN 0.961 nan 8.230 nan 0.000 0.445 3 S N 2.293 118.004 115.700 0.018 0.000 2.693 3 S HA 0.439 4.908 4.470 -0.002 0.000 0.276 3 S C -1.991 172.614 174.600 0.009 0.000 1.192 3 S CA -1.296 56.910 58.200 0.010 0.000 0.994 3 S CB 1.476 64.679 63.200 0.005 0.000 1.012 3 S HN 0.361 nan 8.310 nan 0.000 0.550 4 P HA -0.048 nan 4.420 nan 0.000 0.215 4 P C 1.530 178.830 177.300 -0.000 0.000 1.153 4 P CA 2.026 65.127 63.100 0.003 0.000 0.853 4 P CB -0.254 31.447 31.700 0.002 0.000 0.788 5 A N -0.400 122.419 122.820 -0.001 0.000 1.930 5 A HA -0.200 4.118 4.320 -0.002 0.000 0.217 5 A C 2.002 179.584 177.584 -0.004 0.000 1.175 5 A CA 1.846 53.881 52.037 -0.003 0.000 0.627 5 A CB -1.336 17.662 19.000 -0.004 0.000 0.815 5 A HN 0.083 nan 8.150 nan 0.000 0.443 6 D N 0.095 120.496 120.400 0.002 0.000 2.104 6 D HA -0.149 4.490 4.640 -0.002 0.000 0.194 6 D C 1.911 178.205 176.300 -0.010 0.000 0.994 6 D CA 1.520 55.524 54.000 0.006 0.000 0.830 6 D CB -0.270 40.545 40.800 0.025 0.000 0.959 6 D HN 0.495 nan 8.370 nan 0.000 0.452 7 K N -0.016 120.379 120.400 -0.009 0.000 2.057 7 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 7 K C 2.220 178.795 176.600 -0.042 0.000 1.049 7 K CA 1.241 57.511 56.287 -0.029 0.000 0.931 7 K CB -0.215 32.279 32.500 -0.011 0.000 0.714 7 K HN 0.038 nan 8.250 nan 0.000 0.440 8 T N 1.099 115.640 114.554 -0.023 0.000 2.708 8 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 8 T C 1.507 176.197 174.700 -0.017 0.000 1.037 8 T CA 1.571 63.661 62.100 -0.017 0.000 1.146 8 T CB -0.345 68.518 68.868 -0.009 0.000 0.865 8 T HN 0.341 nan 8.240 nan 0.000 0.435 9 N N 0.245 118.935 118.700 -0.017 0.000 2.120 9 N HA -0.078 4.660 4.740 -0.002 0.000 0.188 9 N C 1.862 177.364 175.510 -0.013 0.000 1.024 9 N CA 0.874 53.919 53.050 -0.008 0.000 0.852 9 N CB -0.145 38.338 38.487 -0.006 0.000 1.003 9 N HN 0.116 nan 8.380 nan 0.000 0.424 10 V N 1.718 121.592 119.914 -0.066 0.000 2.358 10 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 10 V C 2.068 178.104 176.094 -0.096 0.000 1.047 10 V CA 1.560 63.767 62.300 -0.156 0.000 1.035 10 V CB -0.355 31.223 31.823 -0.408 0.000 0.658 10 V HN 0.267 nan 8.190 nan 0.000 0.452 11 K N 0.197 120.550 120.400 -0.078 0.000 2.057 11 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 11 K C 2.297 178.921 176.600 0.040 0.000 1.049 11 K CA 1.480 57.758 56.287 -0.017 0.000 0.931 11 K CB -0.390 32.093 32.500 -0.027 0.000 0.714 11 K HN 0.478 nan 8.250 nan 0.000 0.440 12 A N 1.581 124.417 122.820 0.027 0.000 1.873 12 A HA -0.097 4.221 4.320 -0.002 0.000 0.215 12 A C 2.386 180.009 177.584 0.066 0.000 1.186 12 A CA 1.824 53.885 52.037 0.039 0.000 0.616 12 A CB -0.621 18.394 19.000 0.026 0.000 0.823 12 A HN 0.328 nan 8.150 nan 0.000 0.442 13 A N -1.611 121.264 122.820 0.091 0.000 1.873 13 A HA -0.160 4.159 4.320 -0.002 0.000 0.215 13 A C 2.171 179.844 177.584 0.148 0.000 1.186 13 A CA 1.276 53.391 52.037 0.130 0.000 0.616 13 A CB -0.910 18.196 19.000 0.176 0.000 0.823 13 A HN 0.800 nan 8.150 nan 0.000 0.442 14 W N 0.671 121.962 121.300 -0.015 0.000 2.388 14 W HA -0.130 4.529 4.660 -0.001 0.000 0.294 14 W C 2.210 178.727 176.519 -0.003 0.000 1.212 14 W CA 1.431 58.771 57.345 -0.009 0.000 1.271 14 W CB -0.419 29.002 29.460 -0.065 0.000 1.126 14 W HN 0.423 nan 8.180 nan 0.000 0.535 15 G N 0.822 109.695 108.800 0.122 0.000 2.469 15 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.219 15 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.219 15 G C 1.575 176.460 174.900 -0.025 0.000 1.150 15 G CA 0.882 46.006 45.100 0.040 0.000 0.763 15 G HN 0.043 nan 8.290 nan 0.000 0.561 16 K N 0.239 120.633 120.400 -0.011 0.000 2.211 16 K HA 0.079 4.397 4.320 -0.002 0.000 0.203 16 K C 2.599 179.176 176.600 -0.039 0.000 1.050 16 K CA 0.313 56.595 56.287 -0.008 0.000 0.945 16 K CB -0.533 31.985 32.500 0.030 0.000 0.732 16 K HN 0.297 nan 8.250 nan 0.000 0.451 17 V N 0.598 120.422 119.914 -0.151 0.000 2.295 17 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 17 V C 1.836 177.748 176.094 -0.303 0.000 1.049 17 V CA 1.782 63.925 62.300 -0.262 0.000 1.024 17 V CB -1.107 30.270 31.823 -0.745 0.000 0.648 17 V HN 0.582 nan 8.190 nan 0.000 0.447 18 G N 0.258 108.875 108.800 -0.305 0.000 2.672 18 G HA2 -0.381 3.577 3.960 -0.002 0.000 0.324 18 G HA3 -0.381 3.577 3.960 -0.002 0.000 0.324 18 G C 1.043 175.758 174.900 -0.308 0.000 1.286 18 G CA 0.800 45.752 45.100 -0.245 0.000 1.004 18 G HN 1.277 nan 8.290 nan 0.000 0.548 19 A N -0.680 121.931 122.820 -0.348 0.000 2.255 19 A HA 0.259 4.578 4.320 -0.002 0.000 0.206 19 A C 1.618 178.896 177.584 -0.511 0.000 1.193 19 A CA 1.682 53.497 52.037 -0.369 0.000 0.794 19 A CB -0.465 18.332 19.000 -0.337 0.000 0.794 19 A HN 0.667 nan 8.150 nan 0.000 0.481 20 H N -1.133 117.653 119.070 -0.474 0.000 2.553 20 H HA 0.263 4.818 4.556 -0.002 0.000 0.265 20 H C 2.304 177.052 175.328 -0.967 0.000 0.964 20 H CA 0.560 56.130 56.048 -0.797 0.000 1.156 20 H CB -0.137 28.920 29.762 -1.175 0.000 1.411 20 H HN 0.540 nan 8.280 nan 0.000 0.558 21 A N 1.062 123.547 122.820 -0.559 0.000 1.896 21 A HA -0.227 4.092 4.320 -0.002 0.000 0.220 21 A C 2.775 180.249 177.584 -0.183 0.000 1.206 21 A CA 2.095 53.905 52.037 -0.378 0.000 0.647 21 A CB -1.277 17.621 19.000 -0.170 0.000 0.828 21 A HN 0.463 nan 8.150 nan 0.000 0.455 22 G N -0.844 107.875 108.800 -0.136 0.000 2.459 22 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 22 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 22 G C 1.495 176.360 174.900 -0.058 0.000 1.183 22 G CA 1.232 46.297 45.100 -0.058 0.000 0.776 22 G HN 0.723 nan 8.290 nan 0.000 0.552 23 E N -0.657 119.474 120.200 -0.114 0.000 2.085 23 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 23 E C 2.171 178.810 176.600 0.065 0.000 0.994 23 E CA 1.084 57.452 56.400 -0.053 0.000 0.801 23 E CB -0.212 29.435 29.700 -0.089 0.000 0.743 23 E HN 0.519 nan 8.360 nan 0.000 0.453 24 Y N -0.121 120.095 120.300 -0.141 0.000 2.314 24 Y HA 0.086 4.635 4.550 -0.002 0.000 0.293 24 Y C 2.473 178.335 175.900 -0.063 0.000 1.129 24 Y CA 0.856 58.863 58.100 -0.154 0.000 1.201 24 Y CB -1.148 37.179 38.460 -0.221 0.000 0.999 24 Y HN 0.155 nan 8.280 nan 0.000 0.541 25 G N -0.163 108.706 108.800 0.115 0.000 2.418 25 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 25 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 25 G C 1.973 176.879 174.900 0.009 0.000 1.158 25 G CA 1.143 46.285 45.100 0.070 0.000 0.771 25 G HN 0.431 nan 8.290 nan 0.000 0.545 26 A N 0.679 123.507 122.820 0.012 0.000 1.902 26 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 26 A C 2.169 179.745 177.584 -0.013 0.000 1.181 26 A CA 2.043 54.077 52.037 -0.004 0.000 0.623 26 A CB -0.445 18.553 19.000 -0.003 0.000 0.818 26 A HN 0.495 nan 8.150 nan 0.000 0.443 27 E N -0.159 120.050 120.200 0.014 0.000 2.107 27 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 27 E C 2.113 178.697 176.600 -0.026 0.000 0.982 27 E CA 0.861 57.269 56.400 0.013 0.000 0.809 27 E CB -0.249 29.485 29.700 0.057 0.000 0.756 27 E HN 0.516 nan 8.360 nan 0.000 0.459 28 A N 1.346 124.148 122.820 -0.030 0.000 1.883 28 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 28 A C 2.210 179.704 177.584 -0.151 0.000 1.186 28 A CA 1.286 53.284 52.037 -0.065 0.000 0.624 28 A CB -0.718 18.265 19.000 -0.029 0.000 0.822 28 A HN 0.322 nan 8.150 nan 0.000 0.444 29 L N -1.073 120.024 121.223 -0.209 0.000 2.046 29 L HA -0.204 4.134 4.340 -0.002 0.000 0.208 29 L C 2.675 179.250 176.870 -0.492 0.000 1.077 29 L CA 1.850 56.406 54.840 -0.474 0.000 0.747 29 L CB -0.529 41.301 42.059 -0.381 0.000 0.896 29 L HN 0.607 nan 8.230 nan 0.000 0.432 30 E N 0.441 120.558 120.200 -0.138 0.000 2.031 30 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 30 E C 2.363 178.965 176.600 0.003 0.000 0.994 30 E CA 1.216 57.636 56.400 0.032 0.000 0.800 30 E CB 0.068 29.806 29.700 0.062 0.000 0.752 30 E HN 0.293 nan 8.360 nan 0.000 0.447 31 R N -0.026 120.449 120.500 -0.042 0.000 2.096 31 R HA -0.195 4.144 4.340 -0.002 0.000 0.240 31 R C 2.569 178.853 176.300 -0.026 0.000 1.139 31 R CA 2.003 58.081 56.100 -0.038 0.000 0.952 31 R CB -0.393 29.874 30.300 -0.054 0.000 0.854 31 R HN 0.377 nan 8.270 nan 0.000 0.436 32 M N -0.091 119.466 119.600 -0.072 0.000 2.099 32 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 32 M C 1.498 177.865 176.300 0.112 0.000 1.067 32 M CA 1.756 57.080 55.300 0.040 0.000 1.124 32 M CB -0.060 32.446 32.600 -0.156 0.000 1.353 32 M HN 0.004 nan 8.290 nan 0.000 0.410 33 F N 0.856 120.852 119.950 0.076 0.000 2.126 33 F HA -0.197 4.329 4.527 -0.002 0.000 0.299 33 F C 2.127 177.950 175.800 0.039 0.000 1.096 33 F CA 1.312 59.348 58.000 0.059 0.000 1.255 33 F CB -1.177 37.829 39.000 0.010 0.000 0.997 33 F HN 0.175 nan 8.300 nan 0.000 0.479 34 L N -1.595 119.737 121.223 0.182 0.000 2.095 34 L HA -0.131 4.208 4.340 -0.002 0.000 0.204 34 L C 2.411 179.253 176.870 -0.047 0.000 1.080 34 L CA 1.133 56.012 54.840 0.065 0.000 0.759 34 L CB -0.785 41.296 42.059 0.036 0.000 0.914 34 L HN 0.009 nan 8.230 nan 0.000 0.439 35 S N -0.802 114.800 115.700 -0.164 0.000 2.414 35 S HA 0.040 4.509 4.470 -0.002 0.000 0.227 35 S C 0.267 174.432 174.600 -0.726 0.000 1.022 35 S CA 0.823 58.714 58.200 -0.515 0.000 0.958 35 S CB 0.059 62.789 63.200 -0.783 0.000 0.797 35 S HN 0.174 nan 8.310 nan 0.000 0.493 36 F N 0.672 120.682 119.950 0.100 0.000 2.686 36 F HA 0.400 4.926 4.527 -0.001 0.000 0.365 36 F C -2.351 173.538 175.800 0.149 0.000 1.196 36 F CA -2.427 55.638 58.000 0.109 0.000 1.198 36 F CB 1.190 40.251 39.000 0.101 0.000 1.454 36 F HN -0.061 nan 8.300 nan 0.000 0.539 37 P HA -0.141 nan 4.420 nan 0.000 0.220 37 P C 1.789 179.216 177.300 0.210 0.000 1.148 37 P CA 1.512 64.733 63.100 0.201 0.000 0.803 37 P CB -0.118 31.652 31.700 0.118 0.000 0.782 38 T N -3.195 111.489 114.554 0.216 0.000 2.849 38 T HA -0.177 4.171 4.350 -0.002 0.000 0.270 38 T C 1.666 176.517 174.700 0.252 0.000 1.066 38 T CA 1.985 64.196 62.100 0.185 0.000 1.130 38 T CB -1.892 67.077 68.868 0.168 0.000 0.864 38 T HN 0.248 nan 8.240 nan 0.000 0.481 39 T N -0.041 114.729 114.554 0.359 0.000 3.007 39 T HA 0.042 4.390 4.350 -0.002 0.000 0.270 39 T C 1.773 176.829 174.700 0.594 0.000 1.107 39 T CA 0.657 63.063 62.100 0.509 0.000 1.118 39 T CB -0.435 68.723 68.868 0.483 0.000 0.889 39 T HN 0.459 nan 8.240 nan 0.000 0.506 40 K N 1.335 121.961 120.400 0.377 0.000 2.211 40 K HA -0.066 4.253 4.320 -0.002 0.000 0.203 40 K C 2.642 179.330 176.600 0.146 0.000 1.050 40 K CA 1.588 57.980 56.287 0.175 0.000 0.945 40 K CB -0.535 31.972 32.500 0.011 0.000 0.732 40 K HN 0.679 nan 8.250 nan 0.000 0.451 41 T N -1.525 113.066 114.554 0.062 0.000 2.996 41 T HA -0.174 4.175 4.350 -0.002 0.000 0.271 41 T C 1.389 175.942 174.700 -0.246 0.000 1.126 41 T CA 1.011 63.036 62.100 -0.124 0.000 1.103 41 T CB -0.324 68.393 68.868 -0.252 0.000 0.870 41 T HN 0.187 nan 8.240 nan 0.000 0.528 42 Y N -0.218 120.116 120.300 0.056 0.000 2.466 42 Y HA 0.446 4.995 4.550 -0.002 0.000 0.272 42 Y C 0.420 176.047 175.900 -0.454 0.000 1.169 42 Y CA -0.997 56.994 58.100 -0.182 0.000 1.285 42 Y CB 0.219 38.531 38.460 -0.248 0.000 1.078 42 Y HN 0.258 nan 8.280 nan 0.000 0.523 43 F N 0.101 120.048 119.950 -0.004 0.000 2.688 43 F HA 0.338 4.863 4.527 -0.002 0.000 0.376 43 F C -1.912 173.747 175.800 -0.234 0.000 1.428 43 F CA -1.797 56.015 58.000 -0.313 0.000 1.156 43 F CB 0.765 39.471 39.000 -0.490 0.000 1.141 43 F HN -0.128 nan 8.300 nan 0.000 0.521 44 P HA -0.126 nan 4.420 nan 0.000 0.236 44 P C 1.036 178.430 177.300 0.156 0.000 1.177 44 P CA 1.333 64.492 63.100 0.099 0.000 0.773 44 P CB -0.126 31.618 31.700 0.074 0.000 0.878 45 H N -3.072 116.034 119.070 0.060 0.000 2.539 45 H HA 0.211 4.765 4.556 -0.002 0.000 0.269 45 H C 0.066 175.604 175.328 0.351 0.000 0.980 45 H CA -0.538 55.596 56.048 0.144 0.000 1.152 45 H CB -0.623 29.206 29.762 0.112 0.000 1.407 45 H HN -0.018 nan 8.280 nan 0.000 0.564 46 F N 2.357 122.132 119.950 -0.292 0.000 2.397 46 F HA 0.227 4.753 4.527 -0.002 0.000 0.331 46 F C 0.502 176.237 175.800 -0.109 0.000 1.090 46 F CA -1.880 56.002 58.000 -0.197 0.000 1.065 46 F CB 1.293 40.174 39.000 -0.198 0.000 1.184 46 F HN 0.010 nan 8.300 nan 0.000 0.499 47 D N 2.583 123.009 120.400 0.043 0.000 2.317 47 D HA 0.188 4.827 4.640 -0.002 0.000 0.252 47 D C 0.114 176.409 176.300 -0.007 0.000 1.174 47 D CA 0.217 54.217 54.000 0.001 0.000 0.866 47 D CB 0.584 41.365 40.800 -0.032 0.000 1.127 47 D HN 0.499 nan 8.370 nan 0.000 0.467 48 L N 2.580 123.789 121.223 -0.022 0.000 2.857 48 L HA 0.133 4.471 4.340 -0.002 0.000 0.249 48 L C 0.782 177.650 176.870 -0.003 0.000 1.172 48 L CA -0.369 54.438 54.840 -0.054 0.000 0.980 48 L CB -0.098 41.849 42.059 -0.187 0.000 1.299 48 L HN 0.334 nan 8.230 nan 0.000 0.535 49 S N -1.687 114.020 115.700 0.012 0.000 2.573 49 S HA 0.007 4.476 4.470 -0.002 0.000 0.277 49 S C 0.084 174.729 174.600 0.076 0.000 1.346 49 S CA -0.425 57.804 58.200 0.048 0.000 1.034 49 S CB 0.406 63.629 63.200 0.039 0.000 0.879 49 S HN 0.333 nan 8.310 nan 0.000 0.528 50 H N 0.843 119.925 119.070 0.020 0.000 3.064 50 H HA 0.355 4.909 4.556 -0.002 0.000 0.329 50 H C 1.641 176.980 175.328 0.017 0.000 1.020 50 H CA 1.684 57.747 56.048 0.025 0.000 1.402 50 H CB -0.306 29.467 29.762 0.019 0.000 1.379 50 H HN 1.169 nan 8.280 nan 0.000 0.594 51 G N 3.014 111.523 108.800 -0.485 0.000 2.179 51 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.260 51 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.260 51 G C 0.486 175.313 174.900 -0.123 0.000 0.977 51 G CA 0.493 45.417 45.100 -0.293 0.000 0.641 51 G HN 0.974 nan 8.290 nan 0.000 0.533 52 S N 0.363 116.009 115.700 -0.089 0.000 2.593 52 S HA 0.437 4.906 4.470 -0.002 0.000 0.300 52 S C 1.940 176.493 174.600 -0.078 0.000 1.267 52 S CA 0.742 58.903 58.200 -0.064 0.000 1.065 52 S CB 0.906 64.073 63.200 -0.053 0.000 0.807 52 S HN 1.766 nan 8.310 nan 0.000 0.499 53 A N 4.516 127.288 122.820 -0.079 0.000 1.933 53 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 53 A C 2.220 179.733 177.584 -0.118 0.000 1.175 53 A CA 1.688 53.676 52.037 -0.080 0.000 0.628 53 A CB -0.696 18.263 19.000 -0.068 0.000 0.814 53 A HN 0.959 nan 8.150 nan 0.000 0.444 54 Q N -0.608 119.070 119.800 -0.204 0.000 2.079 54 Q HA -0.104 4.235 4.340 -0.002 0.000 0.200 54 Q C 2.150 177.987 176.000 -0.272 0.000 0.974 54 Q CA 1.587 57.151 55.803 -0.398 0.000 0.840 54 Q CB -0.255 28.019 28.738 -0.772 0.000 0.898 54 Q HN 0.517 nan 8.270 nan 0.000 0.430 55 V N 1.323 121.171 119.914 -0.110 0.000 2.295 55 V HA -0.275 3.843 4.120 -0.002 0.000 0.246 55 V C 2.191 178.320 176.094 0.058 0.000 1.049 55 V CA 1.645 63.990 62.300 0.075 0.000 1.024 55 V CB -0.479 31.392 31.823 0.080 0.000 0.648 55 V HN 0.284 nan 8.190 nan 0.000 0.447 56 K N 0.410 120.808 120.400 -0.005 0.000 2.032 56 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 56 K C 2.290 178.906 176.600 0.027 0.000 1.048 56 K CA 1.699 57.984 56.287 -0.002 0.000 0.927 56 K CB -0.968 31.515 32.500 -0.028 0.000 0.712 56 K HN 0.552 nan 8.250 nan 0.000 0.441 57 G N 0.566 109.378 108.800 0.021 0.000 2.442 57 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.219 57 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.219 57 G C 1.455 176.448 174.900 0.155 0.000 1.141 57 G CA 1.226 46.359 45.100 0.055 0.000 0.763 57 G HN 0.362 nan 8.290 nan 0.000 0.554 58 H N 0.773 119.895 119.070 0.086 0.000 2.403 58 H HA 0.090 4.645 4.556 -0.002 0.000 0.298 58 H C 2.666 178.088 175.328 0.156 0.000 1.059 58 H CA 1.302 57.469 56.048 0.197 0.000 1.363 58 H CB -0.633 29.369 29.762 0.401 0.000 1.410 58 H HN 0.192 nan 8.280 nan 0.000 0.528 59 G N 0.518 109.346 108.800 0.047 0.000 2.469 59 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.219 59 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.219 59 G C 1.803 176.713 174.900 0.016 0.000 1.150 59 G CA 1.219 46.308 45.100 -0.018 0.000 0.763 59 G HN 0.434 nan 8.290 nan 0.000 0.561 60 K N 0.702 121.131 120.400 0.049 0.000 2.097 60 K HA 0.031 4.350 4.320 -0.002 0.000 0.205 60 K C 2.357 179.009 176.600 0.086 0.000 1.050 60 K CA 1.350 57.672 56.287 0.057 0.000 0.938 60 K CB -0.206 32.325 32.500 0.052 0.000 0.718 60 K HN 0.273 nan 8.250 nan 0.000 0.442 61 K N -0.238 120.232 120.400 0.115 0.000 2.103 61 K HA -0.032 4.287 4.320 -0.002 0.000 0.204 61 K C 1.927 178.597 176.600 0.117 0.000 1.052 61 K CA 1.166 57.542 56.287 0.148 0.000 0.945 61 K CB -0.001 32.651 32.500 0.253 0.000 0.722 61 K HN -0.054 nan 8.250 nan 0.000 0.443 62 V N 1.475 121.412 119.914 0.040 0.000 2.295 62 V HA -0.270 3.848 4.120 -0.002 0.000 0.246 62 V C 2.353 178.510 176.094 0.105 0.000 1.049 62 V CA 2.129 64.448 62.300 0.031 0.000 1.024 62 V CB -0.677 31.104 31.823 -0.070 0.000 0.648 62 V HN 0.354 nan 8.190 nan 0.000 0.447 63 A N -0.083 122.820 122.820 0.139 0.000 1.877 63 A HA -0.264 4.055 4.320 -0.002 0.000 0.216 63 A C 1.982 179.717 177.584 0.252 0.000 1.186 63 A CA 2.101 54.293 52.037 0.258 0.000 0.620 63 A CB -0.706 18.417 19.000 0.204 0.000 0.822 63 A HN 0.538 nan 8.150 nan 0.000 0.443 64 D N 0.069 120.569 120.400 0.167 0.000 2.149 64 D HA -0.067 4.572 4.640 -0.002 0.000 0.198 64 D C 2.188 178.566 176.300 0.129 0.000 0.990 64 D CA 1.513 55.602 54.000 0.148 0.000 0.839 64 D CB -0.423 40.446 40.800 0.114 0.000 0.948 64 D HN 0.435 nan 8.370 nan 0.000 0.460 65 A N 0.423 123.312 122.820 0.115 0.000 1.933 65 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 65 A C 2.350 179.960 177.584 0.043 0.000 1.175 65 A CA 0.843 52.932 52.037 0.086 0.000 0.628 65 A CB -0.654 18.400 19.000 0.090 0.000 0.814 65 A HN 0.218 nan 8.150 nan 0.000 0.444 66 L N -1.027 120.210 121.223 0.024 0.000 2.109 66 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 66 L C 2.743 179.478 176.870 -0.224 0.000 1.086 66 L CA 1.608 56.370 54.840 -0.128 0.000 0.760 66 L CB -0.841 41.069 42.059 -0.249 0.000 0.910 66 L HN 0.324 nan 8.230 nan 0.000 0.437 67 T N -0.525 114.015 114.554 -0.023 0.000 2.746 67 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 67 T C 1.687 176.396 174.700 0.014 0.000 1.039 67 T CA 1.779 63.916 62.100 0.061 0.000 1.142 67 T CB -0.272 68.774 68.868 0.296 0.000 0.866 67 T HN 0.267 nan 8.240 nan 0.000 0.444 68 N N 1.141 119.877 118.700 0.059 0.000 2.120 68 N HA -0.033 4.706 4.740 -0.002 0.000 0.188 68 N C 1.918 177.499 175.510 0.117 0.000 1.024 68 N CA 1.449 54.563 53.050 0.106 0.000 0.852 68 N CB -0.436 38.138 38.487 0.145 0.000 1.003 68 N HN 0.358 nan 8.380 nan 0.000 0.424 69 A N -0.092 122.774 122.820 0.078 0.000 1.902 69 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 69 A C 2.388 180.047 177.584 0.126 0.000 1.181 69 A CA 1.674 53.778 52.037 0.113 0.000 0.623 69 A CB -0.920 18.119 19.000 0.066 0.000 0.818 69 A HN 0.172 nan 8.150 nan 0.000 0.443 70 V N -0.115 119.805 119.914 0.010 0.000 2.343 70 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 70 V C 3.001 179.035 176.094 -0.101 0.000 1.051 70 V CA 1.925 64.146 62.300 -0.131 0.000 1.036 70 V CB -1.278 30.352 31.823 -0.322 0.000 0.654 70 V HN 0.609 nan 8.190 nan 0.000 0.451 71 A N -1.443 121.300 122.820 -0.130 0.000 2.070 71 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 71 A C 1.464 178.763 177.584 -0.475 0.000 1.159 71 A CA 1.292 53.156 52.037 -0.287 0.000 0.656 71 A CB -0.441 18.343 19.000 -0.360 0.000 0.800 71 A HN 0.711 nan 8.150 nan 0.000 0.453 72 H N -1.290 117.791 119.070 0.019 0.000 2.551 72 H HA 0.237 4.792 4.556 -0.002 0.000 0.238 72 H C 1.001 176.348 175.328 0.031 0.000 1.345 72 H CA -0.099 55.962 56.048 0.021 0.000 1.105 72 H CB 0.352 30.125 29.762 0.019 0.000 1.805 72 H HN 0.175 nan 8.280 nan 0.000 0.553 73 V N 0.472 120.437 119.914 0.086 0.000 2.626 73 V HA -0.156 3.962 4.120 -0.002 0.000 0.252 73 V C 1.203 177.348 176.094 0.085 0.000 1.067 73 V CA 1.804 64.163 62.300 0.099 0.000 1.081 73 V CB 0.129 31.984 31.823 0.053 0.000 0.686 73 V HN 0.442 nan 8.190 nan 0.000 0.468 74 D N -0.351 120.093 120.400 0.073 0.000 2.328 74 D HA 0.051 4.689 4.640 -0.002 0.000 0.226 74 D C 0.283 176.616 176.300 0.056 0.000 1.066 74 D CA 0.536 54.569 54.000 0.056 0.000 0.861 74 D CB 0.425 41.251 40.800 0.044 0.000 0.912 74 D HN 0.521 nan 8.370 nan 0.000 0.521 75 D N -0.252 120.191 120.400 0.073 0.000 3.118 75 D HA 0.116 4.755 4.640 -0.002 0.000 0.352 75 D C 1.385 177.704 176.300 0.032 0.000 1.498 75 D CA -0.092 53.934 54.000 0.043 0.000 0.759 75 D CB 0.093 40.915 40.800 0.036 0.000 1.251 75 D HN -0.180 nan 8.370 nan 0.000 0.504 76 M N 0.032 119.654 119.600 0.036 0.000 2.117 76 M HA 0.007 4.486 4.480 -0.002 0.000 0.262 76 M C -0.827 175.463 176.300 -0.016 0.000 1.065 76 M CA 1.510 56.822 55.300 0.020 0.000 1.114 76 M CB -1.034 31.568 32.600 0.004 0.000 1.361 76 M HN 0.092 nan 8.290 nan 0.000 0.408 77 P HA -0.122 nan 4.420 nan 0.000 0.216 77 P C 0.799 178.082 177.300 -0.029 0.000 1.150 77 P CA 1.286 64.366 63.100 -0.033 0.000 0.837 77 P CB -0.241 31.442 31.700 -0.029 0.000 0.786 78 N N -0.614 118.068 118.700 -0.030 0.000 2.207 78 N HA -0.027 4.712 4.740 -0.002 0.000 0.182 78 N C 1.771 177.246 175.510 -0.059 0.000 1.020 78 N CA 1.290 54.316 53.050 -0.040 0.000 0.858 78 N CB -0.811 37.649 38.487 -0.045 0.000 0.991 78 N HN 0.026 nan 8.380 nan 0.000 0.427 79 A N 1.103 123.879 122.820 -0.074 0.000 1.978 79 A HA -0.037 4.282 4.320 -0.002 0.000 0.220 79 A C 1.900 179.467 177.584 -0.030 0.000 1.170 79 A CA 1.031 53.011 52.037 -0.095 0.000 0.636 79 A CB -0.451 18.505 19.000 -0.073 0.000 0.810 79 A HN 0.238 nan 8.150 nan 0.000 0.448 80 L N -1.094 120.119 121.223 -0.016 0.000 2.769 80 L HA 0.145 4.484 4.340 -0.002 0.000 0.240 80 L C 2.112 178.984 176.870 0.003 0.000 1.163 80 L CA 0.180 55.019 54.840 -0.002 0.000 0.962 80 L CB 0.069 42.114 42.059 -0.022 0.000 1.258 80 L HN 0.317 nan 8.230 nan 0.000 0.513 81 S N 1.060 116.757 115.700 -0.005 0.000 2.372 81 S HA -0.286 4.182 4.470 -0.002 0.000 0.227 81 S C 2.210 176.822 174.600 0.020 0.000 1.044 81 S CA 1.985 60.186 58.200 0.001 0.000 1.050 81 S CB 0.081 63.279 63.200 -0.004 0.000 0.901 81 S HN 0.572 nan 8.310 nan 0.000 0.447 82 A N 0.823 123.660 122.820 0.029 0.000 1.898 82 A HA 0.056 4.375 4.320 -0.002 0.000 0.216 82 A C 2.204 179.830 177.584 0.069 0.000 1.181 82 A CA 1.195 53.258 52.037 0.044 0.000 0.620 82 A CB -0.682 18.343 19.000 0.043 0.000 0.819 82 A HN 0.549 nan 8.150 nan 0.000 0.442 83 L N -0.599 120.679 121.223 0.091 0.000 2.141 83 L HA -0.132 4.206 4.340 -0.002 0.000 0.209 83 L C 2.930 179.931 176.870 0.219 0.000 1.094 83 L CA 1.525 56.471 54.840 0.177 0.000 0.763 83 L CB -0.272 41.887 42.059 0.168 0.000 0.908 83 L HN 0.553 nan 8.230 nan 0.000 0.437 84 S N -0.337 115.419 115.700 0.093 0.000 2.383 84 S HA -0.192 4.277 4.470 -0.002 0.000 0.227 84 S C 1.523 176.119 174.600 -0.005 0.000 1.026 84 S CA 1.540 59.772 58.200 0.053 0.000 0.981 84 S CB -0.109 63.086 63.200 -0.008 0.000 0.818 84 S HN 0.399 nan 8.310 nan 0.000 0.472 85 D N 1.362 121.744 120.400 -0.030 0.000 2.117 85 D HA -0.042 4.596 4.640 -0.002 0.000 0.198 85 D C 1.993 178.222 176.300 -0.117 0.000 0.982 85 D CA 0.592 54.519 54.000 -0.122 0.000 0.828 85 D CB -0.516 40.314 40.800 0.050 0.000 0.967 85 D HN 0.282 nan 8.370 nan 0.000 0.464 86 L N 0.503 121.723 121.223 -0.005 0.000 2.012 86 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 86 L C 2.037 178.842 176.870 -0.107 0.000 1.073 86 L CA 1.925 56.743 54.840 -0.038 0.000 0.748 86 L CB -0.577 41.468 42.059 -0.023 0.000 0.891 86 L HN 0.150 nan 8.230 nan 0.000 0.431 87 H N -0.715 118.342 119.070 -0.022 0.000 2.389 87 H HA -0.035 4.520 4.556 -0.002 0.000 0.299 87 H C 2.156 177.361 175.328 -0.204 0.000 1.081 87 H CA 1.571 57.638 56.048 0.032 0.000 1.345 87 H CB -0.023 29.893 29.762 0.257 0.000 1.393 87 H HN 0.461 nan 8.280 nan 0.000 0.520 88 A N -0.257 122.376 122.820 -0.312 0.000 1.930 88 A HA -0.111 4.207 4.320 -0.002 0.000 0.215 88 A C 1.453 178.685 177.584 -0.587 0.000 1.176 88 A CA 1.519 53.043 52.037 -0.855 0.000 0.632 88 A CB -0.311 18.234 19.000 -0.758 0.000 0.819 88 A HN 0.566 nan 8.150 nan 0.000 0.445 89 H N -2.379 116.570 119.070 -0.201 0.000 2.729 89 H HA 0.217 4.772 4.556 -0.002 0.000 0.263 89 H C 1.927 177.184 175.328 -0.118 0.000 0.961 89 H CA 0.831 56.792 56.048 -0.145 0.000 1.217 89 H CB 0.557 30.264 29.762 -0.091 0.000 1.447 89 H HN 0.410 nan 8.280 nan 0.000 0.496 90 K N 0.915 121.303 120.400 -0.019 0.000 2.273 90 K HA 0.101 4.420 4.320 -0.002 0.000 0.206 90 K C 1.550 178.101 176.600 -0.082 0.000 1.072 90 K CA 0.225 56.485 56.287 -0.046 0.000 0.953 90 K CB 0.445 32.914 32.500 -0.052 0.000 1.043 90 K HN 0.125 nan 8.250 nan 0.000 0.477 91 L N 0.781 121.931 121.223 -0.123 0.000 2.095 91 L HA 0.110 4.449 4.340 -0.002 0.000 0.204 91 L C 0.463 177.313 176.870 -0.034 0.000 1.080 91 L CA 0.469 55.238 54.840 -0.119 0.000 0.759 91 L CB -0.241 41.682 42.059 -0.226 0.000 0.914 91 L HN 0.221 nan 8.230 nan 0.000 0.439 92 R N -0.041 120.420 120.500 -0.064 0.000 3.264 92 R HA -0.132 4.207 4.340 -0.002 0.000 0.251 92 R C -0.695 175.716 176.300 0.185 0.000 0.971 92 R CA -0.202 55.882 56.100 -0.027 0.000 0.658 92 R CB -2.096 28.190 30.300 -0.023 0.000 1.095 92 R HN 0.079 nan 8.270 nan 0.000 0.443 93 V N 1.081 121.110 119.914 0.191 0.000 2.555 93 V HA 0.020 4.139 4.120 -0.002 0.000 0.286 93 V C 1.153 177.413 176.094 0.277 0.000 1.044 93 V CA -0.247 62.021 62.300 -0.054 0.000 1.026 93 V CB 1.312 32.961 31.823 -0.289 0.000 0.981 93 V HN 0.228 nan 8.190 nan 0.000 0.480 94 D N 6.449 126.987 120.400 0.231 0.000 2.458 94 D HA 0.052 4.691 4.640 -0.002 0.000 0.243 94 D C -1.545 174.871 176.300 0.193 0.000 1.146 94 D CA -1.237 52.913 54.000 0.251 0.000 0.877 94 D CB 1.942 42.888 40.800 0.243 0.000 1.176 94 D HN 0.251 nan 8.370 nan 0.000 0.461 95 P HA -0.196 nan 4.420 nan 0.000 0.217 95 P C 1.541 178.922 177.300 0.134 0.000 1.148 95 P CA 1.106 64.222 63.100 0.026 0.000 0.834 95 P CB 0.015 31.596 31.700 -0.197 0.000 0.783 96 V N -2.630 117.329 119.914 0.075 0.000 2.594 96 V HA -0.253 3.866 4.120 -0.002 0.000 0.253 96 V C 1.563 177.673 176.094 0.028 0.000 1.069 96 V CA 2.138 64.460 62.300 0.037 0.000 1.082 96 V CB -1.920 29.916 31.823 0.022 0.000 0.680 96 V HN 0.049 nan 8.190 nan 0.000 0.469 97 N N 0.342 119.066 118.700 0.039 0.000 2.381 97 N HA 0.035 4.774 4.740 -0.002 0.000 0.182 97 N C 1.403 176.821 175.510 -0.152 0.000 1.025 97 N CA 1.495 54.497 53.050 -0.081 0.000 0.888 97 N CB -0.432 37.967 38.487 -0.147 0.000 0.965 97 N HN 0.555 nan 8.380 nan 0.000 0.438 98 F N 1.452 121.336 119.950 -0.110 0.000 2.171 98 F HA -0.063 4.464 4.527 -0.001 0.000 0.300 98 F C 2.022 177.761 175.800 -0.101 0.000 1.090 98 F CA 1.003 58.934 58.000 -0.115 0.000 1.293 98 F CB -0.144 38.764 39.000 -0.152 0.000 1.013 98 F HN -0.042 nan 8.300 nan 0.000 0.486 99 K N 0.209 120.643 120.400 0.057 0.000 2.097 99 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 99 K C 1.993 178.557 176.600 -0.061 0.000 1.049 99 K CA 1.212 57.494 56.287 -0.008 0.000 0.933 99 K CB -0.395 32.078 32.500 -0.046 0.000 0.717 99 K HN 0.317 nan 8.250 nan 0.000 0.442 100 L N 0.419 121.543 121.223 -0.165 0.000 2.044 100 L HA -0.164 4.175 4.340 -0.002 0.000 0.205 100 L C 2.417 179.243 176.870 -0.073 0.000 1.075 100 L CA 0.478 55.136 54.840 -0.302 0.000 0.747 100 L CB -0.479 41.266 42.059 -0.523 0.000 0.903 100 L HN 0.136 nan 8.230 nan 0.000 0.435 101 L N -0.297 120.881 121.223 -0.075 0.000 2.046 101 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 101 L C 2.614 179.489 176.870 0.009 0.000 1.077 101 L CA 1.774 56.584 54.840 -0.050 0.000 0.747 101 L CB -0.626 41.365 42.059 -0.114 0.000 0.896 101 L HN 0.093 nan 8.230 nan 0.000 0.432 102 S N -1.270 114.449 115.700 0.033 0.000 2.370 102 S HA -0.301 4.167 4.470 -0.002 0.000 0.226 102 S C 1.952 176.621 174.600 0.115 0.000 1.033 102 S CA 1.559 59.803 58.200 0.074 0.000 1.011 102 S CB -0.680 62.564 63.200 0.074 0.000 0.852 102 S HN 0.788 nan 8.310 nan 0.000 0.457 103 H N 0.496 119.593 119.070 0.044 0.000 2.353 103 H HA -0.044 4.511 4.556 -0.002 0.000 0.300 103 H C 2.088 177.468 175.328 0.088 0.000 1.090 103 H CA 1.713 57.810 56.048 0.082 0.000 1.327 103 H CB -0.771 29.040 29.762 0.082 0.000 1.383 103 H HN 0.368 nan 8.280 nan 0.000 0.508 104 C N 0.036 119.309 119.300 -0.045 0.000 2.435 104 C HA -0.020 4.439 4.460 -0.002 0.000 0.279 104 C C 2.928 177.859 174.990 -0.099 0.000 1.321 104 C CA 0.705 59.662 59.018 -0.102 0.000 1.752 104 C CB -1.121 26.629 27.740 0.017 0.000 1.959 104 C HN 0.559 nan 8.230 nan 0.000 0.500 105 L N -0.048 121.159 121.223 -0.026 0.000 2.056 105 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 105 L C 2.538 179.406 176.870 -0.003 0.000 1.078 105 L CA 1.296 56.154 54.840 0.030 0.000 0.749 105 L CB -0.442 41.688 42.059 0.118 0.000 0.901 105 L HN 0.358 nan 8.230 nan 0.000 0.433 106 L N -1.209 120.006 121.223 -0.014 0.000 2.046 106 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 106 L C 2.506 179.194 176.870 -0.303 0.000 1.077 106 L CA 0.840 55.650 54.840 -0.051 0.000 0.747 106 L CB -0.452 41.653 42.059 0.077 0.000 0.896 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 V N -0.504 119.220 119.914 -0.316 0.000 2.407 107 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 107 V C 2.544 178.436 176.094 -0.336 0.000 1.055 107 V CA 2.310 64.394 62.300 -0.359 0.000 1.049 107 V CB -0.635 30.982 31.823 -0.344 0.000 0.662 107 V HN 0.488 nan 8.190 nan 0.000 0.455 108 T N 0.349 114.753 114.554 -0.250 0.000 2.737 108 T HA -0.102 4.247 4.350 -0.002 0.000 0.265 108 T C 1.862 176.383 174.700 -0.297 0.000 1.038 108 T CA 1.482 63.453 62.100 -0.215 0.000 1.144 108 T CB -0.253 68.537 68.868 -0.130 0.000 0.866 108 T HN 0.309 nan 8.240 nan 0.000 0.434 109 L N 0.789 121.830 121.223 -0.304 0.000 2.046 109 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 109 L C 3.093 179.668 176.870 -0.491 0.000 1.077 109 L CA 1.200 55.852 54.840 -0.313 0.000 0.747 109 L CB -0.770 41.221 42.059 -0.114 0.000 0.896 109 L HN 0.235 nan 8.230 nan 0.000 0.432 110 A N 0.284 122.573 122.820 -0.884 0.000 1.908 110 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 110 A C 2.505 179.786 177.584 -0.505 0.000 1.181 110 A CA 1.863 53.272 52.037 -1.047 0.000 0.627 110 A CB -0.679 17.591 19.000 -1.216 0.000 0.818 110 A HN 0.413 nan 8.150 nan 0.000 0.445 111 A N -2.104 120.446 122.820 -0.450 0.000 2.015 111 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 111 A C 1.904 179.186 177.584 -0.503 0.000 1.163 111 A CA 1.416 53.195 52.037 -0.430 0.000 0.646 111 A CB -0.578 18.147 19.000 -0.458 0.000 0.806 111 A HN 0.680 nan 8.150 nan 0.000 0.448 112 H N -2.675 116.165 119.070 -0.383 0.000 2.740 112 H HA 0.290 4.844 4.556 -0.002 0.000 0.265 112 H C -0.630 174.567 175.328 -0.218 0.000 0.978 112 H CA 0.186 56.019 56.048 -0.359 0.000 1.198 112 H CB 0.761 30.108 29.762 -0.692 0.000 1.467 112 H HN 0.262 nan 8.280 nan 0.000 0.511 113 L N 2.962 124.134 121.223 -0.085 0.000 2.732 113 L HA 0.235 4.574 4.340 -0.002 0.000 0.246 113 L C -1.561 175.326 176.870 0.029 0.000 1.407 113 L CA -1.370 53.470 54.840 0.000 0.000 0.861 113 L CB 1.486 43.572 42.059 0.045 0.000 1.161 113 L HN -0.068 nan 8.230 nan 0.000 0.510 114 P HA -0.152 nan 4.420 nan 0.000 0.218 114 P C 1.242 178.579 177.300 0.061 0.000 1.149 114 P CA 1.308 64.421 63.100 0.022 0.000 0.817 114 P CB 0.573 32.267 31.700 -0.011 0.000 0.785 115 A N 0.783 123.635 122.820 0.053 0.000 1.975 115 A HA -0.076 4.243 4.320 -0.002 0.000 0.215 115 A C 2.017 179.643 177.584 0.069 0.000 1.170 115 A CA 0.901 52.969 52.037 0.052 0.000 0.656 115 A CB -0.600 18.422 19.000 0.036 0.000 0.821 115 A HN 0.162 nan 8.150 nan 0.000 0.449 116 E N -0.913 119.340 120.200 0.089 0.000 2.442 116 E HA -0.008 4.341 4.350 -0.002 0.000 0.195 116 E C 0.056 176.738 176.600 0.136 0.000 1.030 116 E CA 0.004 56.462 56.400 0.097 0.000 0.869 116 E CB -0.419 29.337 29.700 0.094 0.000 0.857 116 E HN 0.519 nan 8.360 nan 0.000 0.505 117 F N 4.133 124.089 119.950 0.010 0.000 2.660 117 F HA 0.118 4.645 4.527 -0.001 0.000 0.342 117 F C 0.346 176.167 175.800 0.034 0.000 1.195 117 F CA -0.547 57.460 58.000 0.011 0.000 1.300 117 F CB -0.261 38.718 39.000 -0.036 0.000 1.616 117 F HN -0.219 nan 8.300 nan 0.000 0.592 118 T N 0.538 115.040 114.554 -0.087 0.000 2.788 118 T HA 0.259 4.607 4.350 -0.002 0.000 0.287 118 T C -1.589 173.003 174.700 -0.179 0.000 1.007 118 T CA -1.580 60.468 62.100 -0.085 0.000 1.005 118 T CB 1.158 70.001 68.868 -0.042 0.000 1.012 118 T HN 0.087 nan 8.240 nan 0.000 0.530 119 P HA -0.089 nan 4.420 nan 0.000 0.216 119 P C 1.678 178.905 177.300 -0.121 0.000 1.153 119 P CA 1.682 64.721 63.100 -0.101 0.000 0.858 119 P CB -0.339 31.326 31.700 -0.058 0.000 0.789 120 A N -0.894 121.874 122.820 -0.087 0.000 1.930 120 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 120 A C 2.335 179.876 177.584 -0.072 0.000 1.175 120 A CA 1.684 53.680 52.037 -0.069 0.000 0.627 120 A CB -1.594 17.381 19.000 -0.042 0.000 0.815 120 A HN 0.050 nan 8.150 nan 0.000 0.443 121 V N -0.653 119.204 119.914 -0.095 0.000 2.453 121 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 121 V C 2.368 178.393 176.094 -0.116 0.000 1.048 121 V CA 2.057 64.308 62.300 -0.083 0.000 1.049 121 V CB -0.985 30.798 31.823 -0.067 0.000 0.672 121 V HN 0.860 nan 8.190 nan 0.000 0.457 122 H N 0.326 119.104 119.070 -0.487 0.000 2.352 122 H HA -0.203 4.352 4.556 -0.001 0.000 0.299 122 H C 2.237 177.472 175.328 -0.155 0.000 1.097 122 H CA 1.493 57.190 56.048 -0.585 0.000 1.311 122 H CB 0.134 29.383 29.762 -0.855 0.000 1.377 122 H HN 0.424 nan 8.280 nan 0.000 0.504 123 A N 0.135 122.914 122.820 -0.067 0.000 1.877 123 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 123 A C 2.607 180.203 177.584 0.021 0.000 1.186 123 A CA 1.672 53.671 52.037 -0.063 0.000 0.620 123 A CB -0.768 18.177 19.000 -0.091 0.000 0.822 123 A HN 0.494 nan 8.150 nan 0.000 0.443 124 S N -0.087 115.629 115.700 0.027 0.000 2.356 124 S HA -0.113 4.356 4.470 -0.002 0.000 0.223 124 S C 1.843 176.521 174.600 0.131 0.000 1.032 124 S CA 1.466 59.701 58.200 0.059 0.000 1.005 124 S CB -0.485 62.732 63.200 0.028 0.000 0.867 124 S HN 0.488 nan 8.310 nan 0.000 0.449 125 L N 1.060 122.378 121.223 0.159 0.000 2.079 125 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 125 L C 2.391 179.432 176.870 0.286 0.000 1.081 125 L CA 1.477 56.474 54.840 0.262 0.000 0.752 125 L CB -0.484 41.758 42.059 0.305 0.000 0.896 125 L HN 0.278 nan 8.230 nan 0.000 0.433 126 D N -0.036 120.506 120.400 0.236 0.000 2.097 126 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 126 D C 2.168 178.545 176.300 0.127 0.000 0.984 126 D CA 1.299 55.415 54.000 0.194 0.000 0.826 126 D CB 0.169 41.075 40.800 0.177 0.000 0.973 126 D HN 0.085 nan 8.370 nan 0.000 0.460 127 K N -0.754 119.713 120.400 0.111 0.000 2.063 127 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 127 K C 2.096 178.754 176.600 0.096 0.000 1.048 127 K CA 1.046 57.380 56.287 0.078 0.000 0.928 127 K CB -0.383 32.157 32.500 0.066 0.000 0.713 127 K HN 0.194 nan 8.250 nan 0.000 0.442 128 F N 1.828 121.782 119.950 0.007 0.000 2.095 128 F HA -0.181 4.345 4.527 -0.003 0.000 0.298 128 F C 1.728 177.514 175.800 -0.023 0.000 1.104 128 F CA 1.424 59.416 58.000 -0.015 0.000 1.232 128 F CB -0.253 38.738 39.000 -0.016 0.000 0.987 128 F HN -0.113 nan 8.300 nan 0.000 0.475 129 L N -0.152 121.020 121.223 -0.085 0.000 2.141 129 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 129 L C 2.729 179.500 176.870 -0.165 0.000 1.094 129 L CA 0.921 55.643 54.840 -0.198 0.000 0.763 129 L CB -1.058 41.008 42.059 0.012 0.000 0.908 129 L HN 0.264 nan 8.230 nan 0.000 0.437 130 A N -0.650 122.118 122.820 -0.087 0.000 1.930 130 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 130 A C 2.494 179.992 177.584 -0.143 0.000 1.175 130 A CA 1.863 53.848 52.037 -0.087 0.000 0.627 130 A CB -0.415 18.560 19.000 -0.041 0.000 0.815 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 S N -0.321 115.280 115.700 -0.166 0.000 2.371 131 S HA -0.099 4.370 4.470 -0.002 0.000 0.224 131 S C 1.884 176.332 174.600 -0.253 0.000 1.029 131 S CA 1.242 59.335 58.200 -0.177 0.000 0.978 131 S CB -0.471 62.650 63.200 -0.131 0.000 0.833 131 S HN 0.329 nan 8.310 nan 0.000 0.466 132 V N 2.150 121.831 119.914 -0.389 0.000 2.287 132 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 132 V C 2.467 178.396 176.094 -0.274 0.000 1.053 132 V CA 2.088 64.164 62.300 -0.372 0.000 1.027 132 V CB -1.034 30.488 31.823 -0.501 0.000 0.646 132 V HN 0.445 nan 8.190 nan 0.000 0.447 133 S N -0.582 114.971 115.700 -0.245 0.000 2.383 133 S HA -0.223 4.246 4.470 -0.002 0.000 0.229 133 S C 2.050 176.377 174.600 -0.454 0.000 1.030 133 S CA 1.938 59.947 58.200 -0.318 0.000 1.002 133 S CB -0.467 62.628 63.200 -0.175 0.000 0.829 133 S HN 0.692 nan 8.310 nan 0.000 0.467 134 T N 2.056 116.425 114.554 -0.309 0.000 2.708 134 T HA -0.061 4.287 4.350 -0.002 0.000 0.266 134 T C 1.947 176.491 174.700 -0.259 0.000 1.037 134 T CA 1.239 63.175 62.100 -0.272 0.000 1.146 134 T CB -0.407 68.351 68.868 -0.183 0.000 0.865 134 T HN 0.185 nan 8.240 nan 0.000 0.435 135 V N 1.643 121.423 119.914 -0.223 0.000 2.295 135 V HA -0.104 4.015 4.120 -0.002 0.000 0.246 135 V C 2.417 178.397 176.094 -0.190 0.000 1.049 135 V CA 1.470 63.667 62.300 -0.172 0.000 1.024 135 V CB -0.638 31.101 31.823 -0.140 0.000 0.648 135 V HN 0.470 nan 8.190 nan 0.000 0.447 136 L N -0.535 120.526 121.223 -0.270 0.000 2.450 136 L HA -0.117 4.221 4.340 -0.002 0.000 0.224 136 L C 2.090 178.781 176.870 -0.299 0.000 1.149 136 L CA 1.365 56.038 54.840 -0.278 0.000 0.816 136 L CB -0.557 41.284 42.059 -0.363 0.000 0.932 136 L HN 0.333 nan 8.230 nan 0.000 0.449 137 T N -1.961 112.328 114.554 -0.442 0.000 3.044 137 T HA 0.018 4.366 4.350 -0.002 0.000 0.260 137 T C 1.802 176.362 174.700 -0.235 0.000 1.019 137 T CA 0.678 62.433 62.100 -0.575 0.000 0.921 137 T CB 0.257 68.612 68.868 -0.856 0.000 1.053 137 T HN 0.434 nan 8.240 nan 0.000 0.533 138 S N 1.248 116.871 115.700 -0.128 0.000 2.447 138 S HA 0.045 4.514 4.470 -0.002 0.000 0.233 138 S C 1.403 176.011 174.600 0.013 0.000 1.006 138 S CA 0.638 58.797 58.200 -0.069 0.000 0.957 138 S CB -0.237 62.920 63.200 -0.072 0.000 0.773 138 S HN 0.382 nan 8.310 nan 0.000 0.507 139 K N -0.402 120.041 120.400 0.071 0.000 2.514 139 K HA 0.300 4.619 4.320 -0.002 0.000 0.207 139 K C 0.156 176.815 176.600 0.098 0.000 1.035 139 K CA -0.273 56.050 56.287 0.060 0.000 1.113 139 K CB 0.069 32.556 32.500 -0.021 0.000 0.846 139 K HN 0.206 nan 8.250 nan 0.000 0.491 140 Y N 1.968 122.228 120.300 -0.066 0.000 2.274 140 Y HA -0.157 4.392 4.550 -0.002 0.000 0.290 140 Y C 0.962 176.875 175.900 0.022 0.000 1.145 140 Y CA 0.898 58.980 58.100 -0.030 0.000 1.203 140 Y CB 0.129 38.567 38.460 -0.037 0.000 0.984 140 Y HN 0.133 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.594 120.500 0.157 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.355 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535