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 1yzi_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 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 L N 3.589 124.836 121.223 0.040 0.000 2.477 2 L HA 0.418 4.758 4.340 0.000 0.000 0.272 2 L C 1.091 177.977 176.870 0.027 0.000 1.157 2 L CA 0.941 55.810 54.840 0.049 0.000 0.889 2 L CB 0.938 43.042 42.059 0.075 0.000 1.158 2 L HN 1.039 nan 8.230 nan 0.000 0.473 3 S N 4.769 120.482 115.700 0.021 0.000 2.641 3 S HA 0.402 4.872 4.470 0.000 0.000 0.261 3 S C -1.768 172.836 174.600 0.006 0.000 1.257 3 S CA -0.959 57.248 58.200 0.011 0.000 0.983 3 S CB 0.416 63.620 63.200 0.008 0.000 0.990 3 S HN 0.493 nan 8.310 nan 0.000 0.572 4 P HA 0.026 nan 4.420 nan 0.000 0.216 4 P C 1.631 178.928 177.300 -0.005 0.000 1.153 4 P CA 1.908 65.004 63.100 -0.006 0.000 0.848 4 P CB -0.309 31.387 31.700 -0.006 0.000 0.787 5 A N -0.156 122.663 122.820 -0.001 0.000 1.902 5 A HA -0.228 4.092 4.320 0.000 0.000 0.217 5 A C 2.028 179.614 177.584 0.003 0.000 1.181 5 A CA 2.022 54.059 52.037 0.000 0.000 0.623 5 A CB -1.451 17.550 19.000 0.001 0.000 0.818 5 A HN 0.092 nan 8.150 nan 0.000 0.443 6 D N -0.170 120.236 120.400 0.010 0.000 2.123 6 D HA -0.133 4.508 4.640 0.000 0.000 0.196 6 D C 1.934 178.238 176.300 0.007 0.000 0.992 6 D CA 1.428 55.441 54.000 0.022 0.000 0.833 6 D CB -0.233 40.591 40.800 0.040 0.000 0.954 6 D HN 0.511 nan 8.370 nan 0.000 0.455 7 K N -0.072 120.325 120.400 -0.007 0.000 2.097 7 K HA -0.062 4.258 4.320 0.000 0.000 0.206 7 K C 2.188 178.758 176.600 -0.050 0.000 1.049 7 K CA 1.111 57.374 56.287 -0.039 0.000 0.933 7 K CB -0.124 32.352 32.500 -0.039 0.000 0.717 7 K HN 0.031 nan 8.250 nan 0.000 0.442 8 T N 1.428 115.966 114.554 -0.027 0.000 2.708 8 T HA -0.098 4.253 4.350 0.000 0.000 0.266 8 T C 1.570 176.265 174.700 -0.008 0.000 1.037 8 T CA 1.332 63.421 62.100 -0.019 0.000 1.146 8 T CB -0.251 68.612 68.868 -0.009 0.000 0.865 8 T HN 0.194 nan 8.240 nan 0.000 0.435 9 N N 0.964 119.664 118.700 0.001 0.000 2.069 9 N HA -0.075 4.665 4.740 0.000 0.000 0.191 9 N C 1.998 177.517 175.510 0.016 0.000 1.031 9 N CA 0.807 53.868 53.050 0.017 0.000 0.852 9 N CB -0.898 37.603 38.487 0.024 0.000 1.018 9 N HN 0.186 nan 8.380 nan 0.000 0.423 10 V N 1.648 121.546 119.914 -0.026 0.000 2.255 10 V HA -0.225 3.896 4.120 0.000 0.000 0.247 10 V C 2.198 178.245 176.094 -0.078 0.000 1.051 10 V CA 1.629 63.868 62.300 -0.102 0.000 1.018 10 V CB -0.385 31.281 31.823 -0.262 0.000 0.641 10 V HN 0.324 nan 8.190 nan 0.000 0.445 11 K N -0.062 120.286 120.400 -0.086 0.000 2.147 11 K HA -0.097 4.224 4.320 0.000 0.000 0.205 11 K C 2.266 178.928 176.600 0.102 0.000 1.049 11 K CA 1.316 57.583 56.287 -0.033 0.000 0.936 11 K CB -0.377 32.065 32.500 -0.097 0.000 0.722 11 K HN 0.489 nan 8.250 nan 0.000 0.446 12 A N 1.584 124.445 122.820 0.068 0.000 1.902 12 A HA -0.125 4.195 4.320 0.000 0.000 0.217 12 A C 2.385 180.039 177.584 0.117 0.000 1.181 12 A CA 1.817 53.907 52.037 0.088 0.000 0.623 12 A CB -0.693 18.341 19.000 0.058 0.000 0.818 12 A HN 0.322 nan 8.150 nan 0.000 0.443 13 A N -1.485 121.405 122.820 0.117 0.000 1.883 13 A HA -0.205 4.115 4.320 0.000 0.000 0.217 13 A C 2.023 179.701 177.584 0.157 0.000 1.186 13 A CA 1.622 53.740 52.037 0.135 0.000 0.624 13 A CB -1.004 18.081 19.000 0.142 0.000 0.822 13 A HN 0.865 nan 8.150 nan 0.000 0.444 14 W N 0.606 121.890 121.300 -0.027 0.000 2.358 14 W HA -0.086 4.574 4.660 0.001 0.000 0.303 14 W C 2.227 178.732 176.519 -0.024 0.000 1.208 14 W CA 2.125 59.448 57.345 -0.036 0.000 1.274 14 W CB -0.404 29.006 29.460 -0.084 0.000 1.138 14 W HN 0.270 nan 8.180 nan 0.000 0.515 15 G N 0.262 109.246 108.800 0.305 0.000 2.402 15 G HA2 -0.323 3.637 3.960 0.000 0.000 0.216 15 G HA3 -0.323 3.637 3.960 0.000 0.000 0.216 15 G C 1.402 176.277 174.900 -0.043 0.000 1.162 15 G CA 1.383 46.559 45.100 0.127 0.000 0.777 15 G HN 0.202 nan 8.290 nan 0.000 0.539 16 K N 0.606 121.015 120.400 0.015 0.000 2.057 16 K HA 0.012 4.332 4.320 0.000 0.000 0.207 16 K C 2.441 179.022 176.600 -0.031 0.000 1.049 16 K CA 1.252 57.544 56.287 0.008 0.000 0.931 16 K CB -0.857 31.675 32.500 0.054 0.000 0.714 16 K HN 0.142 nan 8.250 nan 0.000 0.440 17 V N 0.371 120.248 119.914 -0.062 0.000 2.392 17 V HA -0.145 3.975 4.120 0.000 0.000 0.249 17 V C 1.779 177.716 176.094 -0.260 0.000 1.059 17 V CA 1.607 63.836 62.300 -0.119 0.000 1.051 17 V CB -1.468 30.282 31.823 -0.121 0.000 0.658 17 V HN 0.732 nan 8.190 nan 0.000 0.455 18 G N 0.201 108.753 108.800 -0.413 0.000 2.672 18 G HA2 -0.378 3.582 3.960 0.000 0.000 0.324 18 G HA3 -0.378 3.582 3.960 0.000 0.000 0.324 18 G C 1.142 175.742 174.900 -0.499 0.000 1.286 18 G CA 0.801 45.611 45.100 -0.483 0.000 1.004 18 G HN 1.148 nan 8.290 nan 0.000 0.548 19 A N -1.258 121.291 122.820 -0.451 0.000 2.172 19 A HA 0.078 4.398 4.320 0.000 0.000 0.216 19 A C 1.800 179.088 177.584 -0.495 0.000 1.154 19 A CA 2.001 53.773 52.037 -0.442 0.000 0.701 19 A CB -0.523 18.224 19.000 -0.423 0.000 0.789 19 A HN 0.716 nan 8.150 nan 0.000 0.465 20 H N -0.640 118.136 119.070 -0.490 0.000 2.556 20 H HA 0.207 4.763 4.556 0.000 0.000 0.268 20 H C 2.288 177.145 175.328 -0.785 0.000 0.996 20 H CA 0.633 56.237 56.048 -0.739 0.000 1.157 20 H CB -0.231 28.799 29.762 -1.220 0.000 1.355 20 H HN 0.567 nan 8.280 nan 0.000 0.597 21 A N 1.023 123.589 122.820 -0.424 0.000 1.859 21 A HA -0.177 4.144 4.320 0.000 0.000 0.217 21 A C 2.828 180.336 177.584 -0.126 0.000 1.198 21 A CA 1.865 53.742 52.037 -0.266 0.000 0.629 21 A CB -1.254 17.608 19.000 -0.230 0.000 0.830 21 A HN 0.455 nan 8.150 nan 0.000 0.446 22 G N -0.751 107.985 108.800 -0.107 0.000 2.476 22 G HA2 -0.317 3.644 3.960 0.000 0.000 0.218 22 G HA3 -0.317 3.644 3.960 0.000 0.000 0.218 22 G C 1.519 176.417 174.900 -0.004 0.000 1.164 22 G CA 1.224 46.303 45.100 -0.035 0.000 0.768 22 G HN 0.695 nan 8.290 nan 0.000 0.560 23 E N -0.419 119.759 120.200 -0.036 0.000 2.077 23 E HA -0.149 4.201 4.350 0.000 0.000 0.193 23 E C 2.091 178.798 176.600 0.179 0.000 0.989 23 E CA 0.776 57.202 56.400 0.042 0.000 0.800 23 E CB -0.309 29.406 29.700 0.026 0.000 0.746 23 E HN 0.738 nan 8.360 nan 0.000 0.452 24 Y N -0.411 119.848 120.300 -0.069 0.000 2.314 24 Y HA -0.080 4.470 4.550 0.000 0.000 0.293 24 Y C 2.510 178.391 175.900 -0.032 0.000 1.129 24 Y CA 0.174 58.224 58.100 -0.082 0.000 1.201 24 Y CB -0.063 38.323 38.460 -0.124 0.000 0.999 24 Y HN 0.222 nan 8.280 nan 0.000 0.541 25 G N 0.021 108.912 108.800 0.151 0.000 2.402 25 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 25 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 25 G C 1.834 176.775 174.900 0.068 0.000 1.162 25 G CA 0.859 46.013 45.100 0.091 0.000 0.777 25 G HN 0.420 nan 8.290 nan 0.000 0.539 26 A N 0.638 123.505 122.820 0.078 0.000 1.933 26 A HA -0.018 4.302 4.320 0.000 0.000 0.218 26 A C 2.138 179.749 177.584 0.046 0.000 1.175 26 A CA 2.000 54.080 52.037 0.070 0.000 0.628 26 A CB -0.428 18.613 19.000 0.068 0.000 0.814 26 A HN 0.491 nan 8.150 nan 0.000 0.444 27 E N -0.080 120.156 120.200 0.060 0.000 2.077 27 E HA -0.117 4.233 4.350 0.000 0.000 0.193 27 E C 2.114 178.707 176.600 -0.012 0.000 0.989 27 E CA 0.988 57.410 56.400 0.037 0.000 0.800 27 E CB -0.247 29.495 29.700 0.070 0.000 0.746 27 E HN 0.538 nan 8.360 nan 0.000 0.452 28 A N 1.121 123.930 122.820 -0.019 0.000 1.902 28 A HA -0.147 4.174 4.320 0.000 0.000 0.217 28 A C 2.210 179.718 177.584 -0.126 0.000 1.181 28 A CA 1.074 53.074 52.037 -0.062 0.000 0.623 28 A CB -0.681 18.299 19.000 -0.034 0.000 0.818 28 A HN 0.318 nan 8.150 nan 0.000 0.443 29 L N -0.864 120.269 121.223 -0.149 0.000 2.042 29 L HA -0.224 4.116 4.340 0.000 0.000 0.210 29 L C 2.690 179.308 176.870 -0.421 0.000 1.076 29 L CA 1.906 56.514 54.840 -0.386 0.000 0.749 29 L CB -0.431 41.500 42.059 -0.214 0.000 0.893 29 L HN 0.595 nan 8.230 nan 0.000 0.432 30 E N 0.169 120.316 120.200 -0.088 0.000 2.106 30 E HA -0.213 4.137 4.350 0.000 0.000 0.192 30 E C 2.337 178.939 176.600 0.004 0.000 0.984 30 E CA 0.873 57.306 56.400 0.056 0.000 0.806 30 E CB 0.156 29.897 29.700 0.069 0.000 0.750 30 E HN 0.384 nan 8.360 nan 0.000 0.458 31 R N 0.032 120.499 120.500 -0.055 0.000 2.081 31 R HA -0.110 4.230 4.340 0.000 0.000 0.235 31 R C 2.529 178.792 176.300 -0.062 0.000 1.131 31 R CA 1.630 57.694 56.100 -0.060 0.000 0.960 31 R CB -0.315 29.941 30.300 -0.073 0.000 0.856 31 R HN 0.308 nan 8.270 nan 0.000 0.436 32 M N 0.154 119.702 119.600 -0.088 0.000 2.067 32 M HA -0.169 4.311 4.480 0.000 0.000 0.260 32 M C 1.453 177.766 176.300 0.021 0.000 1.069 32 M CA 1.846 57.152 55.300 0.010 0.000 1.117 32 M CB -0.068 32.408 32.600 -0.206 0.000 1.334 32 M HN 0.014 nan 8.290 nan 0.000 0.407 33 F N 0.284 120.251 119.950 0.028 0.000 2.161 33 F HA -0.203 4.324 4.527 0.000 0.000 0.300 33 F C 2.110 177.907 175.800 -0.005 0.000 1.089 33 F CA 0.993 58.996 58.000 0.005 0.000 1.282 33 F CB -1.175 37.792 39.000 -0.054 0.000 1.010 33 F HN 0.185 nan 8.300 nan 0.000 0.485 34 L N -0.952 120.356 121.223 0.140 0.000 2.095 34 L HA -0.057 4.283 4.340 0.000 0.000 0.204 34 L C 2.375 179.187 176.870 -0.097 0.000 1.080 34 L CA 1.549 56.409 54.840 0.033 0.000 0.759 34 L CB -1.015 41.054 42.059 0.017 0.000 0.914 34 L HN -0.052 nan 8.230 nan 0.000 0.439 35 S N -1.363 114.180 115.700 -0.262 0.000 2.436 35 S HA 0.102 4.572 4.470 0.000 0.000 0.228 35 S C 0.229 174.324 174.600 -0.842 0.000 1.014 35 S CA 0.449 58.250 58.200 -0.665 0.000 0.950 35 S CB -0.104 62.443 63.200 -1.088 0.000 0.784 35 S HN 0.288 nan 8.310 nan 0.000 0.504 36 F N 0.532 120.520 119.950 0.063 0.000 2.660 36 F HA 0.364 4.891 4.527 0.001 0.000 0.352 36 F C -2.231 173.632 175.800 0.104 0.000 1.257 36 F CA -2.112 55.929 58.000 0.069 0.000 1.200 36 F CB 1.164 40.195 39.000 0.052 0.000 1.473 36 F HN -0.058 nan 8.300 nan 0.000 0.561 37 P HA -0.270 nan 4.420 nan 0.000 0.218 37 P C 2.027 179.446 177.300 0.198 0.000 1.150 37 P CA 1.761 64.963 63.100 0.170 0.000 0.841 37 P CB 0.160 31.923 31.700 0.105 0.000 0.784 38 T N -1.067 113.610 114.554 0.205 0.000 2.737 38 T HA -0.205 4.145 4.350 0.000 0.000 0.269 38 T C 1.765 176.632 174.700 0.278 0.000 1.040 38 T CA 2.601 64.819 62.100 0.196 0.000 1.142 38 T CB -1.252 67.722 68.868 0.177 0.000 0.861 38 T HN 0.314 nan 8.240 nan 0.000 0.456 39 T N -0.452 114.303 114.554 0.336 0.000 2.881 39 T HA -0.048 4.302 4.350 0.000 0.000 0.270 39 T C 1.890 176.939 174.700 0.580 0.000 1.068 39 T CA 1.201 63.571 62.100 0.449 0.000 1.131 39 T CB -0.388 68.671 68.868 0.318 0.000 0.871 39 T HN 0.482 nan 8.240 nan 0.000 0.479 40 K N 1.178 121.828 120.400 0.416 0.000 2.103 40 K HA -0.105 4.215 4.320 0.000 0.000 0.207 40 K C 2.722 179.423 176.600 0.169 0.000 1.048 40 K CA 1.763 58.156 56.287 0.177 0.000 0.930 40 K CB -0.601 31.916 32.500 0.029 0.000 0.716 40 K HN 0.696 nan 8.250 nan 0.000 0.444 41 T N -1.825 112.816 114.554 0.144 0.000 2.996 41 T HA -0.169 4.181 4.350 0.000 0.000 0.271 41 T C 1.504 176.151 174.700 -0.089 0.000 1.126 41 T CA 0.960 63.057 62.100 -0.005 0.000 1.103 41 T CB -0.322 68.491 68.868 -0.091 0.000 0.870 41 T HN 0.191 nan 8.240 nan 0.000 0.528 42 Y N 0.262 120.609 120.300 0.078 0.000 2.544 42 Y HA 0.362 4.913 4.550 0.000 0.000 0.286 42 Y C 0.260 175.850 175.900 -0.517 0.000 1.141 42 Y CA -0.390 57.617 58.100 -0.155 0.000 1.299 42 Y CB 0.253 38.635 38.460 -0.131 0.000 1.030 42 Y HN 0.253 nan 8.280 nan 0.000 0.543 43 F N -0.883 118.948 119.950 -0.198 0.000 2.564 43 F HA 0.367 4.894 4.527 0.001 0.000 0.329 43 F C -1.977 173.697 175.800 -0.209 0.000 1.458 43 F CA -3.180 54.556 58.000 -0.442 0.000 1.117 43 F CB 0.409 38.830 39.000 -0.964 0.000 1.383 43 F HN -0.119 nan 8.300 nan 0.000 0.571 44 P HA -0.175 nan 4.420 nan 0.000 0.214 44 P C 0.668 178.112 177.300 0.240 0.000 1.163 44 P CA 1.872 64.999 63.100 0.045 0.000 0.889 44 P CB -0.024 31.643 31.700 -0.055 0.000 0.790 45 H N -2.864 116.313 119.070 0.177 0.000 2.592 45 H HA 0.204 4.761 4.556 0.000 0.000 0.291 45 H C 0.107 175.566 175.328 0.218 0.000 1.052 45 H CA -0.746 55.396 56.048 0.156 0.000 1.175 45 H CB -0.875 28.948 29.762 0.103 0.000 1.378 45 H HN 0.167 nan 8.280 nan 0.000 0.576 46 F N 1.433 121.433 119.950 0.084 0.000 2.399 46 F HA 0.060 4.587 4.527 0.000 0.000 0.334 46 F C 0.621 176.410 175.800 -0.018 0.000 1.097 46 F CA -1.304 56.715 58.000 0.031 0.000 1.076 46 F CB 1.165 40.167 39.000 0.003 0.000 1.162 46 F HN 0.114 nan 8.300 nan 0.000 0.495 47 D N 3.802 124.254 120.400 0.086 0.000 2.374 47 D HA 0.109 4.749 4.640 0.000 0.000 0.240 47 D C -0.021 176.306 176.300 0.046 0.000 1.229 47 D CA -0.014 54.010 54.000 0.041 0.000 0.895 47 D CB 0.716 41.517 40.800 0.001 0.000 1.046 47 D HN 0.272 nan 8.370 nan 0.000 0.498 48 L N 3.102 124.319 121.223 -0.010 0.000 2.685 48 L HA 0.149 4.490 4.340 0.000 0.000 0.233 48 L C 0.735 177.592 176.870 -0.023 0.000 1.173 48 L CA -0.037 54.742 54.840 -0.103 0.000 0.961 48 L CB -0.887 40.988 42.059 -0.306 0.000 1.217 48 L HN 0.367 nan 8.230 nan 0.000 0.478 49 S N -3.162 112.550 115.700 0.019 0.000 2.603 49 S HA 0.078 4.549 4.470 0.000 0.000 0.268 49 S C 1.416 176.066 174.600 0.083 0.000 1.317 49 S CA -0.142 58.092 58.200 0.056 0.000 1.012 49 S CB 0.811 64.043 63.200 0.054 0.000 0.926 49 S HN 0.445 nan 8.310 nan 0.000 0.539 50 H N 2.866 121.956 119.070 0.034 0.000 2.275 50 H HA -0.187 4.369 4.556 0.000 0.000 0.287 50 H C 1.892 177.249 175.328 0.048 0.000 1.097 50 H CA 2.699 58.772 56.048 0.041 0.000 1.169 50 H CB -0.933 28.846 29.762 0.029 0.000 1.349 50 H HN 0.795 nan 8.280 nan 0.000 0.501 51 G N -0.296 108.480 108.800 -0.041 0.000 3.181 51 G HA2 0.008 3.968 3.960 0.000 0.000 0.219 51 G HA3 0.008 3.968 3.960 0.000 0.000 0.219 51 G C 0.068 174.941 174.900 -0.045 0.000 1.182 51 G CA 0.412 45.445 45.100 -0.112 0.000 0.791 51 G HN 0.605 nan 8.290 nan 0.000 0.537 52 S N 0.012 115.701 115.700 -0.018 0.000 2.715 52 S HA 0.142 4.612 4.470 0.000 0.000 0.318 52 S C 1.798 176.403 174.600 0.009 0.000 1.242 52 S CA 0.438 58.643 58.200 0.008 0.000 1.044 52 S CB 0.666 63.884 63.200 0.030 0.000 0.760 52 S HN 0.578 nan 8.310 nan 0.000 0.501 53 A N 4.058 126.881 122.820 0.006 0.000 2.016 53 A HA -0.003 4.317 4.320 0.000 0.000 0.217 53 A C 2.096 179.690 177.584 0.017 0.000 1.162 53 A CA 1.249 53.291 52.037 0.008 0.000 0.662 53 A CB -0.580 18.419 19.000 -0.002 0.000 0.812 53 A HN 0.964 nan 8.150 nan 0.000 0.450 54 Q N -0.283 119.516 119.800 -0.002 0.000 2.172 54 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 54 Q C 1.680 177.758 176.000 0.128 0.000 0.964 54 Q CA 1.592 57.377 55.803 -0.030 0.000 0.855 54 Q CB -0.084 28.540 28.738 -0.191 0.000 0.918 54 Q HN 0.366 nan 8.270 nan 0.000 0.444 55 V N 0.798 120.807 119.914 0.159 0.000 2.407 55 V HA -0.193 3.927 4.120 0.000 0.000 0.245 55 V C 2.250 178.459 176.094 0.191 0.000 1.041 55 V CA 1.854 64.301 62.300 0.245 0.000 1.040 55 V CB -0.420 31.520 31.823 0.196 0.000 0.671 55 V HN 0.323 nan 8.190 nan 0.000 0.455 56 K N 0.642 121.106 120.400 0.106 0.000 2.020 56 K HA -0.182 4.138 4.320 0.000 0.000 0.212 56 K C 2.103 178.761 176.600 0.096 0.000 1.050 56 K CA 1.984 58.315 56.287 0.075 0.000 0.929 56 K CB -0.843 31.679 32.500 0.038 0.000 0.714 56 K HN 0.454 nan 8.250 nan 0.000 0.443 57 G N -0.914 107.950 108.800 0.107 0.000 2.418 57 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 57 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 57 G C 1.326 176.334 174.900 0.180 0.000 1.158 57 G CA 1.310 46.479 45.100 0.115 0.000 0.771 57 G HN 0.438 nan 8.290 nan 0.000 0.545 58 H N 0.588 119.771 119.070 0.188 0.000 2.423 58 H HA 0.040 4.596 4.556 0.000 0.000 0.297 58 H C 2.708 178.148 175.328 0.186 0.000 1.075 58 H CA 1.467 57.673 56.048 0.263 0.000 1.342 58 H CB -0.387 29.645 29.762 0.450 0.000 1.395 58 H HN 0.264 nan 8.280 nan 0.000 0.530 59 G N 0.194 109.093 108.800 0.164 0.000 2.442 59 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 59 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 59 G C 1.690 176.615 174.900 0.042 0.000 1.141 59 G CA 0.898 46.051 45.100 0.088 0.000 0.763 59 G HN 0.425 nan 8.290 nan 0.000 0.554 60 K N 0.531 120.953 120.400 0.037 0.000 2.097 60 K HA -0.015 4.305 4.320 0.000 0.000 0.205 60 K C 2.436 179.044 176.600 0.013 0.000 1.050 60 K CA 1.113 57.413 56.287 0.021 0.000 0.938 60 K CB -0.152 32.361 32.500 0.021 0.000 0.718 60 K HN 0.205 nan 8.250 nan 0.000 0.442 61 K N 0.223 120.610 120.400 -0.020 0.000 2.057 61 K HA -0.110 4.210 4.320 0.000 0.000 0.207 61 K C 2.013 178.595 176.600 -0.029 0.000 1.049 61 K CA 1.431 57.693 56.287 -0.042 0.000 0.931 61 K CB -0.043 32.378 32.500 -0.131 0.000 0.714 61 K HN -0.011 nan 8.250 nan 0.000 0.440 62 V N 1.348 121.229 119.914 -0.055 0.000 2.270 62 V HA -0.244 3.876 4.120 0.000 0.000 0.245 62 V C 2.367 178.506 176.094 0.075 0.000 1.043 62 V CA 2.017 64.328 62.300 0.017 0.000 1.014 62 V CB -0.666 31.174 31.823 0.028 0.000 0.645 62 V HN 0.362 nan 8.190 nan 0.000 0.447 63 A N -0.112 122.752 122.820 0.074 0.000 1.917 63 A HA -0.293 4.027 4.320 0.000 0.000 0.219 63 A C 1.983 179.653 177.584 0.143 0.000 1.182 63 A CA 2.241 54.344 52.037 0.109 0.000 0.633 63 A CB -0.677 18.363 19.000 0.065 0.000 0.819 63 A HN 0.560 nan 8.150 nan 0.000 0.448 64 D N -0.213 120.253 120.400 0.109 0.000 2.144 64 D HA -0.002 4.638 4.640 0.000 0.000 0.200 64 D C 2.215 178.594 176.300 0.132 0.000 0.978 64 D CA 1.381 55.456 54.000 0.126 0.000 0.833 64 D CB -0.373 40.479 40.800 0.087 0.000 0.961 64 D HN 0.439 nan 8.370 nan 0.000 0.470 65 A N 0.633 123.520 122.820 0.113 0.000 1.930 65 A HA -0.086 4.234 4.320 0.000 0.000 0.217 65 A C 2.374 180.048 177.584 0.151 0.000 1.175 65 A CA 0.712 52.816 52.037 0.111 0.000 0.627 65 A CB -0.674 18.381 19.000 0.092 0.000 0.815 65 A HN 0.187 nan 8.150 nan 0.000 0.443 66 L N -0.843 120.494 121.223 0.190 0.000 2.046 66 L HA -0.166 4.174 4.340 0.000 0.000 0.208 66 L C 2.774 179.829 176.870 0.308 0.000 1.077 66 L CA 1.767 56.784 54.840 0.296 0.000 0.747 66 L CB -0.907 41.348 42.059 0.327 0.000 0.896 66 L HN 0.324 nan 8.230 nan 0.000 0.432 67 T N -0.562 114.155 114.554 0.272 0.000 2.759 67 T HA -0.196 4.155 4.350 0.000 0.000 0.269 67 T C 1.720 176.464 174.700 0.072 0.000 1.042 67 T CA 1.722 63.950 62.100 0.214 0.000 1.140 67 T CB -0.294 68.804 68.868 0.384 0.000 0.864 67 T HN 0.287 nan 8.240 nan 0.000 0.455 68 N N 1.331 120.111 118.700 0.135 0.000 2.188 68 N HA 0.002 4.742 4.740 0.000 0.000 0.184 68 N C 1.886 177.512 175.510 0.193 0.000 1.018 68 N CA 1.475 54.614 53.050 0.148 0.000 0.858 68 N CB -0.451 38.116 38.487 0.132 0.000 0.989 68 N HN 0.360 nan 8.380 nan 0.000 0.426 69 A N 0.137 123.077 122.820 0.200 0.000 1.873 69 A HA -0.043 4.277 4.320 0.000 0.000 0.215 69 A C 2.433 180.183 177.584 0.277 0.000 1.186 69 A CA 1.562 53.747 52.037 0.247 0.000 0.616 69 A CB -0.955 18.191 19.000 0.243 0.000 0.823 69 A HN 0.149 nan 8.150 nan 0.000 0.442 70 V N -0.110 119.918 119.914 0.189 0.000 2.380 70 V HA -0.303 3.818 4.120 0.000 0.000 0.251 70 V C 2.866 178.849 176.094 -0.185 0.000 1.063 70 V CA 2.064 64.279 62.300 -0.142 0.000 1.055 70 V CB -1.084 30.472 31.823 -0.446 0.000 0.657 70 V HN 0.619 nan 8.190 nan 0.000 0.455 71 A N -1.699 121.013 122.820 -0.180 0.000 2.169 71 A HA -0.031 4.289 4.320 0.000 0.000 0.212 71 A C 1.235 178.540 177.584 -0.465 0.000 1.153 71 A CA 0.729 52.576 52.037 -0.317 0.000 0.756 71 A CB -0.420 18.395 19.000 -0.308 0.000 0.813 71 A HN 0.731 nan 8.150 nan 0.000 0.471 72 H N -1.768 117.285 119.070 -0.029 0.000 2.674 72 H HA 0.305 4.861 4.556 0.000 0.000 0.235 72 H C 1.003 176.340 175.328 0.014 0.000 1.330 72 H CA -0.311 55.731 56.048 -0.010 0.000 1.052 72 H CB 0.602 30.360 29.762 -0.006 0.000 1.954 72 H HN 0.070 nan 8.280 nan 0.000 0.566 73 V N 0.228 120.187 119.914 0.075 0.000 2.380 73 V HA -0.272 3.848 4.120 0.000 0.000 0.251 73 V C 1.283 177.418 176.094 0.068 0.000 1.063 73 V CA 2.212 64.567 62.300 0.092 0.000 1.055 73 V CB -0.027 31.831 31.823 0.058 0.000 0.657 73 V HN 0.684 nan 8.190 nan 0.000 0.455 74 D N -1.244 119.187 120.400 0.052 0.000 2.349 74 D HA 0.042 4.682 4.640 0.000 0.000 0.214 74 D C 0.665 176.993 176.300 0.046 0.000 1.063 74 D CA 0.358 54.380 54.000 0.037 0.000 0.847 74 D CB 0.554 41.367 40.800 0.020 0.000 0.933 74 D HN 0.423 nan 8.370 nan 0.000 0.513 75 D N 0.051 120.500 120.400 0.081 0.000 2.620 75 D HA 0.151 4.792 4.640 0.000 0.000 0.260 75 D C 1.557 177.874 176.300 0.029 0.000 1.367 75 D CA -0.169 53.871 54.000 0.068 0.000 0.805 75 D CB 0.242 41.137 40.800 0.159 0.000 1.096 75 D HN -0.123 nan 8.370 nan 0.000 0.488 76 M N 0.702 120.321 119.600 0.033 0.000 2.082 76 M HA -0.079 4.401 4.480 0.000 0.000 0.258 76 M C -0.860 175.410 176.300 -0.050 0.000 1.069 76 M CA 1.909 57.210 55.300 0.003 0.000 1.102 76 M CB -0.702 31.896 32.600 -0.004 0.000 1.336 76 M HN 0.064 nan 8.290 nan 0.000 0.404 77 P HA -0.126 nan 4.420 nan 0.000 0.218 77 P C 0.630 177.884 177.300 -0.077 0.000 1.149 77 P CA 1.570 64.626 63.100 -0.073 0.000 0.817 77 P CB -0.400 31.259 31.700 -0.068 0.000 0.785 78 N N 0.570 119.224 118.700 -0.077 0.000 2.171 78 N HA -0.094 4.646 4.740 0.000 0.000 0.184 78 N C 1.890 177.321 175.510 -0.133 0.000 1.021 78 N CA 1.485 54.480 53.050 -0.091 0.000 0.854 78 N CB -0.850 37.586 38.487 -0.084 0.000 0.994 78 N HN -0.077 nan 8.380 nan 0.000 0.426 79 A N 0.342 123.050 122.820 -0.188 0.000 1.917 79 A HA -0.055 4.266 4.320 0.000 0.000 0.219 79 A C 1.487 178.991 177.584 -0.132 0.000 1.182 79 A CA 1.261 53.138 52.037 -0.266 0.000 0.633 79 A CB -0.569 18.243 19.000 -0.313 0.000 0.819 79 A HN 0.379 nan 8.150 nan 0.000 0.448 80 L N -1.074 120.097 121.223 -0.086 0.000 3.062 80 L HA 0.217 4.557 4.340 0.000 0.000 0.255 80 L C 1.737 178.579 176.870 -0.048 0.000 1.274 80 L CA -0.020 54.789 54.840 -0.052 0.000 1.047 80 L CB 0.137 42.165 42.059 -0.052 0.000 1.402 80 L HN 0.271 nan 8.230 nan 0.000 0.550 81 S N 1.405 117.072 115.700 -0.056 0.000 2.365 81 S HA -0.270 4.201 4.470 0.000 0.000 0.221 81 S C 2.249 176.833 174.600 -0.027 0.000 1.037 81 S CA 2.125 60.295 58.200 -0.051 0.000 1.060 81 S CB 0.090 63.259 63.200 -0.051 0.000 0.974 81 S HN 0.602 nan 8.310 nan 0.000 0.427 82 A N 1.543 124.357 122.820 -0.010 0.000 1.873 82 A HA -0.110 4.211 4.320 0.000 0.000 0.218 82 A C 2.227 179.837 177.584 0.042 0.000 1.193 82 A CA 1.751 53.795 52.037 0.012 0.000 0.629 82 A CB -1.101 17.910 19.000 0.018 0.000 0.826 82 A HN 0.561 nan 8.150 nan 0.000 0.447 83 L N -0.377 120.883 121.223 0.063 0.000 2.081 83 L HA -0.208 4.132 4.340 0.000 0.000 0.212 83 L C 2.960 179.948 176.870 0.196 0.000 1.080 83 L CA 1.921 56.852 54.840 0.152 0.000 0.754 83 L CB -0.404 41.726 42.059 0.118 0.000 0.893 83 L HN 0.616 nan 8.230 nan 0.000 0.433 84 S N -0.614 115.112 115.700 0.044 0.000 2.371 84 S HA -0.171 4.299 4.470 0.000 0.000 0.224 84 S C 1.556 176.146 174.600 -0.017 0.000 1.029 84 S CA 1.255 59.436 58.200 -0.032 0.000 0.978 84 S CB -0.077 63.059 63.200 -0.106 0.000 0.833 84 S HN 0.411 nan 8.310 nan 0.000 0.466 85 D N 1.506 121.902 120.400 -0.006 0.000 2.117 85 D HA -0.071 4.570 4.640 0.000 0.000 0.197 85 D C 2.021 178.354 176.300 0.054 0.000 0.987 85 D CA 0.720 54.727 54.000 0.011 0.000 0.829 85 D CB -0.493 40.312 40.800 0.009 0.000 0.961 85 D HN 0.340 nan 8.370 nan 0.000 0.460 86 L N 0.453 121.713 121.223 0.061 0.000 1.989 86 L HA -0.245 4.096 4.340 0.000 0.000 0.211 86 L C 2.204 179.074 176.870 -0.000 0.000 1.071 86 L CA 1.840 56.689 54.840 0.016 0.000 0.749 86 L CB -0.274 41.773 42.059 -0.020 0.000 0.890 86 L HN 0.111 nan 8.230 nan 0.000 0.431 87 H N -1.054 118.041 119.070 0.042 0.000 2.403 87 H HA 0.044 4.600 4.556 0.000 0.000 0.298 87 H C 2.051 177.397 175.328 0.030 0.000 1.059 87 H CA 1.233 57.331 56.048 0.083 0.000 1.363 87 H CB -0.017 29.884 29.762 0.233 0.000 1.410 87 H HN 0.446 nan 8.280 nan 0.000 0.528 88 A N -0.198 122.612 122.820 -0.017 0.000 1.861 88 A HA -0.053 4.268 4.320 0.000 0.000 0.212 88 A C 1.008 178.572 177.584 -0.032 0.000 1.199 88 A CA 0.805 52.579 52.037 -0.438 0.000 0.613 88 A CB -0.127 18.465 19.000 -0.681 0.000 0.846 88 A HN 0.464 nan 8.150 nan 0.000 0.446 89 H N -1.558 117.459 119.070 -0.087 0.000 2.452 89 H HA 0.333 4.889 4.556 0.000 0.000 0.240 89 H C 0.300 175.645 175.328 0.028 0.000 1.498 89 H CA 0.260 56.313 56.048 0.009 0.000 1.142 89 H CB 0.498 30.256 29.762 -0.007 0.000 1.599 89 H HN 0.465 nan 8.280 nan 0.000 0.527 90 K N -0.173 120.270 120.400 0.072 0.000 2.804 90 K HA 0.033 4.353 4.320 0.000 0.000 0.187 90 K C 0.466 177.089 176.600 0.037 0.000 2.305 90 K CA 0.143 56.450 56.287 0.033 0.000 1.426 90 K CB -0.295 32.221 32.500 0.027 0.000 2.580 90 K HN 0.204 nan 8.250 nan 0.000 0.527 91 L N 1.916 123.177 121.223 0.063 0.000 2.477 91 L HA 0.306 4.646 4.340 0.000 0.000 0.220 91 L C -0.169 176.840 176.870 0.231 0.000 1.106 91 L CA -0.109 54.790 54.840 0.098 0.000 0.851 91 L CB -0.063 42.025 42.059 0.050 0.000 0.994 91 L HN 0.154 nan 8.230 nan 0.000 0.462 92 R N 0.705 121.362 120.500 0.261 0.000 3.127 92 R HA -0.125 4.215 4.340 0.000 0.000 0.247 92 R C -0.596 175.998 176.300 0.491 0.000 0.896 92 R CA 0.148 56.502 56.100 0.422 0.000 0.624 92 R CB -2.608 27.857 30.300 0.274 0.000 1.154 92 R HN 0.098 nan 8.270 nan 0.000 0.474 93 V N 1.392 121.567 119.914 0.436 0.000 2.572 93 V HA -0.003 4.118 4.120 0.000 0.000 0.291 93 V C 1.277 177.544 176.094 0.289 0.000 1.039 93 V CA -0.328 62.050 62.300 0.129 0.000 1.055 93 V CB 1.143 32.918 31.823 -0.079 0.000 0.969 93 V HN 0.244 nan 8.190 nan 0.000 0.482 94 D N 6.729 127.223 120.400 0.157 0.000 2.434 94 D HA 0.072 4.712 4.640 0.000 0.000 0.252 94 D C -1.445 174.962 176.300 0.179 0.000 1.185 94 D CA -1.657 52.433 54.000 0.150 0.000 0.886 94 D CB 1.723 42.599 40.800 0.126 0.000 1.148 94 D HN 0.239 nan 8.370 nan 0.000 0.483 95 P HA -0.183 nan 4.420 nan 0.000 0.217 95 P C 1.552 178.985 177.300 0.222 0.000 1.151 95 P CA 0.662 63.973 63.100 0.353 0.000 0.849 95 P CB 0.275 32.094 31.700 0.199 0.000 0.787 96 V N 0.088 120.053 119.914 0.085 0.000 2.324 96 V HA -0.294 3.826 4.120 0.000 0.000 0.250 96 V C 2.040 178.107 176.094 -0.045 0.000 1.060 96 V CA 2.110 64.415 62.300 0.009 0.000 1.042 96 V CB -1.330 30.477 31.823 -0.026 0.000 0.650 96 V HN 0.168 nan 8.190 nan 0.000 0.450 97 N N -0.140 118.506 118.700 -0.089 0.000 2.205 97 N HA -0.156 4.584 4.740 0.000 0.000 0.186 97 N C 1.588 176.934 175.510 -0.274 0.000 1.015 97 N CA 1.454 54.366 53.050 -0.229 0.000 0.862 97 N CB -0.495 37.787 38.487 -0.341 0.000 0.986 97 N HN 0.491 nan 8.380 nan 0.000 0.429 98 F N 1.559 121.459 119.950 -0.084 0.000 2.146 98 F HA -0.038 4.489 4.527 0.000 0.000 0.298 98 F C 2.171 177.926 175.800 -0.075 0.000 1.096 98 F CA 1.033 58.985 58.000 -0.081 0.000 1.275 98 F CB -0.167 38.787 39.000 -0.077 0.000 1.008 98 F HN -0.023 nan 8.300 nan 0.000 0.480 99 K N 0.237 120.691 120.400 0.090 0.000 2.057 99 K HA -0.155 4.165 4.320 0.000 0.000 0.207 99 K C 2.038 178.613 176.600 -0.042 0.000 1.049 99 K CA 1.415 57.714 56.287 0.019 0.000 0.931 99 K CB -0.554 31.934 32.500 -0.020 0.000 0.714 99 K HN 0.289 nan 8.250 nan 0.000 0.440 100 L N 0.632 121.754 121.223 -0.168 0.000 2.046 100 L HA -0.196 4.145 4.340 0.000 0.000 0.208 100 L C 2.474 179.305 176.870 -0.066 0.000 1.077 100 L CA 0.602 55.256 54.840 -0.310 0.000 0.747 100 L CB -0.481 41.196 42.059 -0.638 0.000 0.896 100 L HN 0.162 nan 8.230 nan 0.000 0.432 101 L N -0.678 120.505 121.223 -0.067 0.000 2.056 101 L HA -0.129 4.211 4.340 0.000 0.000 0.207 101 L C 2.587 179.478 176.870 0.034 0.000 1.078 101 L CA 1.663 56.484 54.840 -0.032 0.000 0.749 101 L CB -0.555 41.454 42.059 -0.083 0.000 0.901 101 L HN 0.060 nan 8.230 nan 0.000 0.433 102 S N -1.042 114.698 115.700 0.066 0.000 2.365 102 S HA -0.312 4.158 4.470 0.000 0.000 0.225 102 S C 1.957 176.637 174.600 0.133 0.000 1.039 102 S CA 1.631 59.889 58.200 0.098 0.000 1.033 102 S CB -0.665 62.595 63.200 0.099 0.000 0.887 102 S HN 0.797 nan 8.310 nan 0.000 0.447 103 H N 0.497 119.591 119.070 0.041 0.000 2.319 103 H HA -0.073 4.483 4.556 0.000 0.000 0.299 103 H C 2.095 177.456 175.328 0.055 0.000 1.092 103 H CA 1.868 57.954 56.048 0.064 0.000 1.302 103 H CB -0.776 29.023 29.762 0.062 0.000 1.373 103 H HN 0.387 nan 8.280 nan 0.000 0.497 104 C N 0.005 119.271 119.300 -0.057 0.000 2.432 104 C HA -0.022 4.438 4.460 0.000 0.000 0.280 104 C C 2.727 177.633 174.990 -0.140 0.000 1.353 104 C CA 0.338 59.267 59.018 -0.148 0.000 1.766 104 C CB -1.088 26.642 27.740 -0.017 0.000 1.924 104 C HN 0.523 nan 8.230 nan 0.000 0.509 105 L N 0.455 121.639 121.223 -0.065 0.000 2.056 105 L HA -0.023 4.317 4.340 0.000 0.000 0.207 105 L C 2.345 179.161 176.870 -0.090 0.000 1.078 105 L CA 1.722 56.543 54.840 -0.032 0.000 0.749 105 L CB -1.055 41.032 42.059 0.047 0.000 0.901 105 L HN 0.312 nan 8.230 nan 0.000 0.433 106 L N -2.144 119.022 121.223 -0.095 0.000 2.093 106 L HA -0.163 4.178 4.340 0.000 0.000 0.208 106 L C 2.434 179.035 176.870 -0.448 0.000 1.085 106 L CA 0.451 55.178 54.840 -0.189 0.000 0.755 106 L CB -0.553 41.491 42.059 -0.025 0.000 0.904 106 L HN 0.038 nan 8.230 nan 0.000 0.435 107 V N -0.272 119.409 119.914 -0.389 0.000 2.343 107 V HA -0.289 3.831 4.120 0.000 0.000 0.247 107 V C 2.582 178.445 176.094 -0.385 0.000 1.051 107 V CA 2.380 64.439 62.300 -0.402 0.000 1.036 107 V CB -0.632 30.950 31.823 -0.403 0.000 0.654 107 V HN 0.490 nan 8.190 nan 0.000 0.451 108 T N 0.303 114.670 114.554 -0.313 0.000 2.708 108 T HA -0.158 4.192 4.350 0.000 0.000 0.266 108 T C 1.886 176.372 174.700 -0.356 0.000 1.037 108 T CA 1.594 63.525 62.100 -0.281 0.000 1.146 108 T CB -0.298 68.451 68.868 -0.199 0.000 0.865 108 T HN 0.286 nan 8.240 nan 0.000 0.435 109 L N 0.680 121.668 121.223 -0.391 0.000 2.017 109 L HA -0.107 4.233 4.340 0.000 0.000 0.208 109 L C 3.061 179.590 176.870 -0.568 0.000 1.073 109 L CA 1.308 55.905 54.840 -0.404 0.000 0.745 109 L CB -0.685 41.174 42.059 -0.333 0.000 0.894 109 L HN 0.260 nan 8.230 nan 0.000 0.432 110 A N -0.144 122.094 122.820 -0.970 0.000 1.972 110 A HA -0.158 4.163 4.320 0.000 0.000 0.219 110 A C 2.453 179.800 177.584 -0.396 0.000 1.169 110 A CA 1.655 53.171 52.037 -0.867 0.000 0.635 110 A CB -0.586 17.848 19.000 -0.943 0.000 0.810 110 A HN 0.430 nan 8.150 nan 0.000 0.446 111 A N -1.831 120.748 122.820 -0.402 0.000 2.014 111 A HA -0.101 4.219 4.320 0.000 0.000 0.218 111 A C 1.983 179.302 177.584 -0.441 0.000 1.163 111 A CA 1.383 53.187 52.037 -0.390 0.000 0.652 111 A CB -0.604 18.119 19.000 -0.462 0.000 0.808 111 A HN 0.663 nan 8.150 nan 0.000 0.449 112 H N -1.622 117.251 119.070 -0.327 0.000 2.553 112 H HA 0.316 4.872 4.556 0.000 0.000 0.276 112 H C 0.023 175.264 175.328 -0.145 0.000 0.979 112 H CA 0.620 56.504 56.048 -0.275 0.000 1.268 112 H CB 0.415 29.877 29.762 -0.500 0.000 1.450 112 H HN 0.311 nan 8.280 nan 0.000 0.527 113 L N 1.902 123.113 121.223 -0.021 0.000 2.783 113 L HA 0.204 4.544 4.340 0.000 0.000 0.265 113 L C -1.882 175.023 176.870 0.058 0.000 1.398 113 L CA -1.327 53.535 54.840 0.036 0.000 0.802 113 L CB 1.663 43.767 42.059 0.076 0.000 1.126 113 L HN -0.041 nan 8.230 nan 0.000 0.529 114 P HA -0.197 nan 4.420 nan 0.000 0.215 114 P C 1.593 178.959 177.300 0.109 0.000 1.153 114 P CA 1.446 64.588 63.100 0.071 0.000 0.853 114 P CB 0.384 32.098 31.700 0.024 0.000 0.788 115 A N 0.702 123.568 122.820 0.076 0.000 1.930 115 A HA -0.174 4.146 4.320 0.000 0.000 0.217 115 A C 2.034 179.669 177.584 0.084 0.000 1.175 115 A CA 1.616 53.695 52.037 0.069 0.000 0.627 115 A CB -0.942 18.087 19.000 0.049 0.000 0.815 115 A HN 0.275 nan 8.150 nan 0.000 0.443 116 E N -1.299 118.966 120.200 0.108 0.000 2.385 116 E HA -0.008 4.342 4.350 0.000 0.000 0.194 116 E C 0.251 176.951 176.600 0.166 0.000 1.013 116 E CA -0.103 56.367 56.400 0.116 0.000 0.866 116 E CB -0.452 29.312 29.700 0.107 0.000 0.832 116 E HN 0.483 nan 8.360 nan 0.000 0.500 117 F N 4.622 124.587 119.950 0.025 0.000 2.659 117 F HA 0.107 4.634 4.527 0.000 0.000 0.360 117 F C 0.309 176.140 175.800 0.051 0.000 1.218 117 F CA -0.522 57.494 58.000 0.026 0.000 1.317 117 F CB -0.507 38.484 39.000 -0.014 0.000 1.697 117 F HN -0.189 nan 8.300 nan 0.000 0.637 118 T N 1.239 115.724 114.554 -0.115 0.000 2.816 118 T HA 0.277 4.627 4.350 0.000 0.000 0.282 118 T C -1.584 172.992 174.700 -0.206 0.000 0.993 118 T CA -1.618 60.416 62.100 -0.108 0.000 0.994 118 T CB 1.259 70.100 68.868 -0.046 0.000 1.025 118 T HN 0.105 nan 8.240 nan 0.000 0.529 119 P HA -0.095 nan 4.420 nan 0.000 0.215 119 P C 1.706 178.931 177.300 -0.126 0.000 1.157 119 P CA 1.732 64.756 63.100 -0.127 0.000 0.874 119 P CB -0.336 31.316 31.700 -0.080 0.000 0.790 120 A N -0.941 121.828 122.820 -0.086 0.000 1.933 120 A HA -0.151 4.169 4.320 0.000 0.000 0.218 120 A C 2.319 179.874 177.584 -0.048 0.000 1.175 120 A CA 1.734 53.736 52.037 -0.058 0.000 0.628 120 A CB -1.608 17.372 19.000 -0.034 0.000 0.814 120 A HN 0.060 nan 8.150 nan 0.000 0.444 121 V N -0.928 118.942 119.914 -0.073 0.000 2.488 121 V HA -0.217 3.903 4.120 0.000 0.000 0.246 121 V C 2.344 178.417 176.094 -0.035 0.000 1.046 121 V CA 1.991 64.268 62.300 -0.039 0.000 1.053 121 V CB -0.909 30.898 31.823 -0.027 0.000 0.679 121 V HN 0.860 nan 8.190 nan 0.000 0.458 122 H N 0.266 119.103 119.070 -0.388 0.000 2.353 122 H HA -0.166 4.391 4.556 0.000 0.000 0.300 122 H C 2.233 177.503 175.328 -0.096 0.000 1.090 122 H CA 1.405 57.194 56.048 -0.432 0.000 1.327 122 H CB 0.153 29.486 29.762 -0.716 0.000 1.383 122 H HN 0.421 nan 8.280 nan 0.000 0.508 123 A N -0.023 122.789 122.820 -0.014 0.000 1.898 123 A HA -0.132 4.189 4.320 0.000 0.000 0.216 123 A C 2.560 180.180 177.584 0.060 0.000 1.181 123 A CA 1.584 53.606 52.037 -0.026 0.000 0.620 123 A CB -0.613 18.344 19.000 -0.071 0.000 0.819 123 A HN 0.469 nan 8.150 nan 0.000 0.442 124 S N -0.162 115.578 115.700 0.067 0.000 2.383 124 S HA -0.055 4.415 4.470 0.000 0.000 0.227 124 S C 1.782 176.488 174.600 0.176 0.000 1.026 124 S CA 1.049 59.307 58.200 0.096 0.000 0.981 124 S CB -0.248 62.992 63.200 0.066 0.000 0.818 124 S HN 0.374 nan 8.310 nan 0.000 0.472 125 L N 2.138 123.487 121.223 0.211 0.000 2.056 125 L HA -0.067 4.273 4.340 0.000 0.000 0.207 125 L C 2.320 179.383 176.870 0.321 0.000 1.078 125 L CA 1.672 56.695 54.840 0.305 0.000 0.749 125 L CB -1.411 40.844 42.059 0.328 0.000 0.901 125 L HN 0.372 nan 8.230 nan 0.000 0.433 126 D N -0.105 120.460 120.400 0.276 0.000 2.117 126 D HA -0.218 4.422 4.640 0.000 0.000 0.197 126 D C 1.996 178.381 176.300 0.142 0.000 0.987 126 D CA 1.106 55.238 54.000 0.220 0.000 0.829 126 D CB 0.423 41.352 40.800 0.215 0.000 0.961 126 D HN 0.285 nan 8.370 nan 0.000 0.460 127 K N -0.355 120.125 120.400 0.134 0.000 2.032 127 K HA -0.165 4.155 4.320 0.000 0.000 0.209 127 K C 2.129 178.783 176.600 0.091 0.000 1.048 127 K CA 1.064 57.405 56.287 0.091 0.000 0.927 127 K CB -0.379 32.174 32.500 0.088 0.000 0.712 127 K HN 0.125 nan 8.250 nan 0.000 0.441 128 F N 1.939 121.917 119.950 0.047 0.000 2.043 128 F HA -0.226 4.302 4.527 0.001 0.000 0.297 128 F C 1.727 177.553 175.800 0.043 0.000 1.121 128 F CA 1.542 59.568 58.000 0.042 0.000 1.199 128 F CB -0.511 38.523 39.000 0.057 0.000 0.968 128 F HN -0.094 nan 8.300 nan 0.000 0.478 129 L N 0.015 121.096 121.223 -0.237 0.000 2.127 129 L HA -0.217 4.123 4.340 0.000 0.000 0.211 129 L C 2.711 179.452 176.870 -0.216 0.000 1.089 129 L CA 1.133 55.801 54.840 -0.286 0.000 0.757 129 L CB -1.194 40.866 42.059 0.002 0.000 0.899 129 L HN 0.342 nan 8.230 nan 0.000 0.434 130 A N -1.241 121.507 122.820 -0.119 0.000 1.968 130 A HA -0.133 4.187 4.320 0.000 0.000 0.217 130 A C 2.518 180.013 177.584 -0.148 0.000 1.169 130 A CA 1.614 53.595 52.037 -0.094 0.000 0.638 130 A CB -0.367 18.612 19.000 -0.035 0.000 0.812 130 A HN 0.301 nan 8.150 nan 0.000 0.446 131 S N -0.432 115.160 115.700 -0.180 0.000 2.356 131 S HA -0.131 4.340 4.470 0.000 0.000 0.223 131 S C 1.954 176.405 174.600 -0.248 0.000 1.032 131 S CA 1.482 59.576 58.200 -0.177 0.000 1.005 131 S CB -0.387 62.727 63.200 -0.142 0.000 0.867 131 S HN 0.345 nan 8.310 nan 0.000 0.449 132 V N 1.404 121.090 119.914 -0.379 0.000 2.287 132 V HA -0.180 3.940 4.120 0.000 0.000 0.248 132 V C 2.426 178.322 176.094 -0.331 0.000 1.053 132 V CA 2.043 64.132 62.300 -0.353 0.000 1.027 132 V CB -0.923 30.643 31.823 -0.430 0.000 0.646 132 V HN 0.421 nan 8.190 nan 0.000 0.447 133 S N -0.654 114.861 115.700 -0.309 0.000 2.382 133 S HA -0.210 4.261 4.470 0.000 0.000 0.228 133 S C 2.081 176.415 174.600 -0.445 0.000 1.027 133 S CA 1.869 59.814 58.200 -0.426 0.000 0.991 133 S CB -0.432 62.652 63.200 -0.194 0.000 0.823 133 S HN 0.681 nan 8.310 nan 0.000 0.469 134 T N 2.098 116.489 114.554 -0.272 0.000 2.684 134 T HA -0.096 4.255 4.350 0.000 0.000 0.267 134 T C 1.907 176.464 174.700 -0.238 0.000 1.036 134 T CA 1.415 63.391 62.100 -0.207 0.000 1.148 134 T CB -0.411 68.374 68.868 -0.138 0.000 0.863 134 T HN 0.191 nan 8.240 nan 0.000 0.436 135 V N 1.467 121.229 119.914 -0.252 0.000 2.270 135 V HA -0.079 4.041 4.120 0.000 0.000 0.245 135 V C 2.505 178.416 176.094 -0.306 0.000 1.043 135 V CA 1.379 63.540 62.300 -0.231 0.000 1.014 135 V CB -0.639 31.071 31.823 -0.189 0.000 0.645 135 V HN 0.454 nan 8.190 nan 0.000 0.447 136 L N 0.815 121.771 121.223 -0.444 0.000 2.261 136 L HA -0.141 4.199 4.340 0.000 0.000 0.216 136 L C 2.290 178.799 176.870 -0.602 0.000 1.114 136 L CA 2.067 56.572 54.840 -0.559 0.000 0.777 136 L CB -0.903 40.658 42.059 -0.830 0.000 0.910 136 L HN 0.637 nan 8.230 nan 0.000 0.440 137 T N -6.486 107.714 114.554 -0.590 0.000 3.054 137 T HA 0.047 4.397 4.350 0.000 0.000 0.255 137 T C 1.769 176.302 174.700 -0.278 0.000 1.035 137 T CA 0.477 62.346 62.100 -0.385 0.000 0.941 137 T CB 0.669 69.488 68.868 -0.082 0.000 1.026 137 T HN 0.040 nan 8.240 nan 0.000 0.533 138 S N 2.305 117.848 115.700 -0.262 0.000 2.380 138 S HA -0.221 4.249 4.470 0.000 0.000 0.229 138 S C 1.968 176.480 174.600 -0.147 0.000 1.050 138 S CA 1.461 59.560 58.200 -0.169 0.000 1.100 138 S CB -0.339 62.760 63.200 -0.169 0.000 0.984 138 S HN 0.445 nan 8.310 nan 0.000 0.434 139 K N 0.418 120.676 120.400 -0.236 0.000 2.444 139 K HA -0.119 4.202 4.320 0.000 0.000 0.200 139 K C 1.610 178.149 176.600 -0.103 0.000 1.045 139 K CA 1.222 57.354 56.287 -0.258 0.000 0.934 139 K CB -0.805 31.478 32.500 -0.361 0.000 0.756 139 K HN 0.698 nan 8.250 nan 0.000 0.477 140 Y N 1.209 121.508 120.300 -0.002 0.000 2.231 140 Y HA -0.083 4.467 4.550 0.000 0.000 0.294 140 Y C 1.492 177.399 175.900 0.011 0.000 1.120 140 Y CA -0.096 58.031 58.100 0.045 0.000 1.141 140 Y CB 0.209 38.696 38.460 0.046 0.000 1.022 140 Y HN 0.091 nan 8.280 nan 0.000 0.523 141 R N 0.000 120.586 120.500 0.144 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.138 56.100 0.064 0.000 0.921 141 R CB 0.000 30.323 30.300 0.038 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535