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_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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.186 125.424 121.223 0.024 0.000 2.410 2 L HA 0.430 4.776 4.340 0.010 0.000 0.273 2 L C 0.964 177.847 176.870 0.021 0.000 1.144 2 L CA 0.335 55.197 54.840 0.036 0.000 0.863 2 L CB 1.352 43.450 42.059 0.066 0.000 1.140 2 L HN 0.885 nan 8.230 nan 0.000 0.463 3 S N 3.206 118.915 115.700 0.015 0.000 2.632 3 S HA 0.344 4.819 4.470 0.010 0.000 0.267 3 S C -1.821 172.782 174.600 0.005 0.000 1.276 3 S CA -1.216 56.989 58.200 0.007 0.000 0.998 3 S CB 1.291 64.493 63.200 0.003 0.000 0.953 3 S HN 0.378 nan 8.310 nan 0.000 0.547 4 P HA -0.082 nan 4.420 nan 0.000 0.216 4 P C 1.522 178.819 177.300 -0.005 0.000 1.150 4 P CA 2.051 65.150 63.100 -0.002 0.000 0.843 4 P CB -0.231 31.468 31.700 -0.003 0.000 0.787 5 A N -0.334 122.484 122.820 -0.004 0.000 1.898 5 A HA -0.201 4.125 4.320 0.010 0.000 0.216 5 A C 1.999 179.580 177.584 -0.006 0.000 1.181 5 A CA 1.857 53.891 52.037 -0.006 0.000 0.620 5 A CB -1.309 17.688 19.000 -0.006 0.000 0.819 5 A HN 0.095 nan 8.150 nan 0.000 0.442 6 D N 0.143 120.542 120.400 -0.001 0.000 2.104 6 D HA -0.161 4.485 4.640 0.010 0.000 0.194 6 D C 1.884 178.174 176.300 -0.017 0.000 0.994 6 D CA 1.540 55.541 54.000 0.003 0.000 0.830 6 D CB -0.315 40.499 40.800 0.024 0.000 0.959 6 D HN 0.490 nan 8.370 nan 0.000 0.452 7 K N 0.116 120.506 120.400 -0.017 0.000 2.032 7 K HA -0.103 4.223 4.320 0.010 0.000 0.209 7 K C 2.261 178.830 176.600 -0.052 0.000 1.048 7 K CA 1.358 57.620 56.287 -0.042 0.000 0.927 7 K CB -0.279 32.207 32.500 -0.022 0.000 0.712 7 K HN 0.063 nan 8.250 nan 0.000 0.441 8 T N 1.459 115.996 114.554 -0.028 0.000 2.684 8 T HA -0.116 4.240 4.350 0.010 0.000 0.267 8 T C 1.596 176.285 174.700 -0.018 0.000 1.036 8 T CA 1.411 63.499 62.100 -0.020 0.000 1.148 8 T CB -0.281 68.580 68.868 -0.011 0.000 0.863 8 T HN 0.204 nan 8.240 nan 0.000 0.436 9 N N 0.884 119.574 118.700 -0.017 0.000 2.069 9 N HA -0.076 4.670 4.740 0.010 0.000 0.191 9 N C 1.990 177.494 175.510 -0.011 0.000 1.031 9 N CA 0.874 53.920 53.050 -0.007 0.000 0.852 9 N CB -0.869 37.615 38.487 -0.005 0.000 1.018 9 N HN 0.198 nan 8.380 nan 0.000 0.423 10 V N 1.654 121.530 119.914 -0.064 0.000 2.343 10 V HA -0.197 3.929 4.120 0.010 0.000 0.247 10 V C 2.235 178.282 176.094 -0.079 0.000 1.051 10 V CA 1.461 63.678 62.300 -0.140 0.000 1.036 10 V CB -0.382 31.186 31.823 -0.425 0.000 0.654 10 V HN 0.311 nan 8.190 nan 0.000 0.451 11 K N 0.137 120.491 120.400 -0.078 0.000 2.032 11 K HA -0.202 4.124 4.320 0.010 0.000 0.209 11 K C 2.324 178.958 176.600 0.056 0.000 1.048 11 K CA 1.634 57.917 56.287 -0.008 0.000 0.927 11 K CB -0.467 32.020 32.500 -0.021 0.000 0.712 11 K HN 0.485 nan 8.250 nan 0.000 0.441 12 A N 1.522 124.364 122.820 0.038 0.000 1.858 12 A HA -0.163 4.163 4.320 0.010 0.000 0.216 12 A C 2.407 180.038 177.584 0.079 0.000 1.190 12 A CA 2.053 54.119 52.037 0.048 0.000 0.617 12 A CB -0.922 18.099 19.000 0.034 0.000 0.827 12 A HN 0.359 nan 8.150 nan 0.000 0.443 13 A N -1.665 121.215 122.820 0.101 0.000 1.883 13 A HA -0.232 4.094 4.320 0.010 0.000 0.217 13 A C 2.187 179.883 177.584 0.186 0.000 1.186 13 A CA 1.492 53.617 52.037 0.147 0.000 0.624 13 A CB -0.992 18.116 19.000 0.181 0.000 0.822 13 A HN 0.834 nan 8.150 nan 0.000 0.444 14 W N 0.518 121.819 121.300 0.002 0.000 2.388 14 W HA -0.118 4.549 4.660 0.011 0.000 0.294 14 W C 2.206 178.733 176.519 0.015 0.000 1.212 14 W CA 1.240 58.591 57.345 0.010 0.000 1.271 14 W CB -0.361 29.077 29.460 -0.037 0.000 1.126 14 W HN 0.430 nan 8.180 nan 0.000 0.535 15 G N 0.969 109.839 108.800 0.116 0.000 2.469 15 G HA2 -0.307 3.659 3.960 0.010 0.000 0.219 15 G HA3 -0.307 3.659 3.960 0.010 0.000 0.219 15 G C 1.592 176.465 174.900 -0.045 0.000 1.150 15 G CA 0.913 46.028 45.100 0.025 0.000 0.763 15 G HN 0.128 nan 8.290 nan 0.000 0.561 16 K N 0.151 120.537 120.400 -0.023 0.000 2.155 16 K HA 0.065 4.390 4.320 0.010 0.000 0.203 16 K C 2.611 179.176 176.600 -0.058 0.000 1.052 16 K CA 0.513 56.791 56.287 -0.016 0.000 0.948 16 K CB -0.439 32.081 32.500 0.032 0.000 0.728 16 K HN 0.279 nan 8.250 nan 0.000 0.448 17 V N 1.048 120.863 119.914 -0.165 0.000 2.282 17 V HA -0.262 3.864 4.120 0.010 0.000 0.249 17 V C 1.913 177.798 176.094 -0.348 0.000 1.057 17 V CA 2.004 64.120 62.300 -0.307 0.000 1.032 17 V CB -1.290 30.080 31.823 -0.754 0.000 0.645 17 V HN 0.623 nan 8.190 nan 0.000 0.447 18 G N 0.139 108.731 108.800 -0.347 0.000 2.685 18 G HA2 -0.392 3.574 3.960 0.010 0.000 0.329 18 G HA3 -0.392 3.574 3.960 0.010 0.000 0.329 18 G C 1.119 175.819 174.900 -0.334 0.000 1.271 18 G CA 0.964 45.900 45.100 -0.273 0.000 1.003 18 G HN 1.252 nan 8.290 nan 0.000 0.549 19 A N -0.994 121.589 122.820 -0.395 0.000 2.206 19 A HA 0.223 4.549 4.320 0.010 0.000 0.211 19 A C 1.716 178.993 177.584 -0.512 0.000 1.158 19 A CA 1.726 53.516 52.037 -0.412 0.000 0.761 19 A CB -0.413 18.348 19.000 -0.399 0.000 0.801 19 A HN 0.698 nan 8.150 nan 0.000 0.473 20 H N -0.726 118.071 119.070 -0.455 0.000 2.539 20 H HA 0.252 4.814 4.556 0.010 0.000 0.267 20 H C 2.258 177.087 175.328 -0.832 0.000 0.982 20 H CA 0.589 56.208 56.048 -0.715 0.000 1.146 20 H CB -0.227 28.887 29.762 -1.079 0.000 1.382 20 H HN 0.544 nan 8.280 nan 0.000 0.577 21 A N 1.164 123.687 122.820 -0.495 0.000 1.873 21 A HA -0.189 4.137 4.320 0.010 0.000 0.218 21 A C 2.804 180.294 177.584 -0.157 0.000 1.193 21 A CA 1.867 53.692 52.037 -0.352 0.000 0.629 21 A CB -1.243 17.639 19.000 -0.196 0.000 0.826 21 A HN 0.459 nan 8.150 nan 0.000 0.447 22 G N -0.558 108.169 108.800 -0.122 0.000 2.491 22 G HA2 -0.285 3.681 3.960 0.010 0.000 0.218 22 G HA3 -0.285 3.681 3.960 0.010 0.000 0.218 22 G C 1.409 176.291 174.900 -0.029 0.000 1.180 22 G CA 1.179 46.253 45.100 -0.044 0.000 0.774 22 G HN 0.680 nan 8.290 nan 0.000 0.562 23 E N -0.471 119.679 120.200 -0.082 0.000 2.085 23 E HA -0.147 4.209 4.350 0.010 0.000 0.194 23 E C 2.338 179.010 176.600 0.119 0.000 0.994 23 E CA 1.109 57.505 56.400 -0.008 0.000 0.801 23 E CB -0.216 29.459 29.700 -0.041 0.000 0.743 23 E HN 0.529 nan 8.360 nan 0.000 0.453 24 Y N 0.332 120.565 120.300 -0.111 0.000 2.242 24 Y HA -0.033 4.523 4.550 0.010 0.000 0.291 24 Y C 2.560 178.450 175.900 -0.015 0.000 1.137 24 Y CA 0.947 58.980 58.100 -0.110 0.000 1.181 24 Y CB -1.283 37.081 38.460 -0.160 0.000 0.989 24 Y HN 0.074 nan 8.280 nan 0.000 0.527 25 G N -0.121 108.780 108.800 0.169 0.000 2.446 25 G HA2 -0.240 3.726 3.960 0.010 0.000 0.217 25 G HA3 -0.240 3.726 3.960 0.010 0.000 0.217 25 G C 1.992 176.934 174.900 0.068 0.000 1.168 25 G CA 1.428 46.598 45.100 0.116 0.000 0.771 25 G HN 0.456 nan 8.290 nan 0.000 0.551 26 A N 0.628 123.493 122.820 0.075 0.000 1.883 26 A HA -0.074 4.252 4.320 0.010 0.000 0.217 26 A C 2.175 179.799 177.584 0.068 0.000 1.186 26 A CA 2.103 54.185 52.037 0.075 0.000 0.624 26 A CB -0.532 18.514 19.000 0.077 0.000 0.822 26 A HN 0.493 nan 8.150 nan 0.000 0.444 27 E N -0.227 120.024 120.200 0.084 0.000 2.077 27 E HA -0.135 4.221 4.350 0.010 0.000 0.193 27 E C 2.164 178.771 176.600 0.013 0.000 0.989 27 E CA 1.046 57.488 56.400 0.071 0.000 0.800 27 E CB -0.267 29.491 29.700 0.098 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 1.017 123.841 122.820 0.006 0.000 1.908 28 A HA -0.171 4.155 4.320 0.010 0.000 0.218 28 A C 2.199 179.714 177.584 -0.115 0.000 1.181 28 A CA 1.203 53.218 52.037 -0.037 0.000 0.627 28 A CB -0.655 18.346 19.000 0.001 0.000 0.818 28 A HN 0.309 nan 8.150 nan 0.000 0.445 29 L N -0.996 120.139 121.223 -0.148 0.000 2.017 29 L HA -0.206 4.140 4.340 0.010 0.000 0.208 29 L C 2.687 179.263 176.870 -0.491 0.000 1.073 29 L CA 1.885 56.490 54.840 -0.392 0.000 0.745 29 L CB -0.483 41.430 42.059 -0.243 0.000 0.894 29 L HN 0.618 nan 8.230 nan 0.000 0.432 30 E N 0.352 120.472 120.200 -0.134 0.000 2.077 30 E HA -0.240 4.116 4.350 0.010 0.000 0.193 30 E C 2.352 178.932 176.600 -0.033 0.000 0.989 30 E CA 1.105 57.517 56.400 0.020 0.000 0.800 30 E CB 0.091 29.862 29.700 0.118 0.000 0.746 30 E HN 0.326 nan 8.360 nan 0.000 0.452 31 R N -0.058 120.400 120.500 -0.070 0.000 2.081 31 R HA -0.131 4.215 4.340 0.010 0.000 0.235 31 R C 2.547 178.801 176.300 -0.076 0.000 1.131 31 R CA 1.740 57.797 56.100 -0.072 0.000 0.960 31 R CB -0.316 29.938 30.300 -0.077 0.000 0.856 31 R HN 0.349 nan 8.270 nan 0.000 0.436 32 M N -0.043 119.484 119.600 -0.121 0.000 2.086 32 M HA -0.170 4.316 4.480 0.010 0.000 0.261 32 M C 1.385 177.688 176.300 0.004 0.000 1.067 32 M CA 1.784 57.061 55.300 -0.037 0.000 1.116 32 M CB -0.029 32.450 32.600 -0.201 0.000 1.348 32 M HN 0.025 nan 8.290 nan 0.000 0.407 33 F N 0.452 120.428 119.950 0.044 0.000 2.216 33 F HA -0.150 4.383 4.527 0.009 0.000 0.300 33 F C 2.051 177.859 175.800 0.012 0.000 1.085 33 F CA 1.109 59.124 58.000 0.025 0.000 1.326 33 F CB -1.001 37.985 39.000 -0.023 0.000 1.027 33 F HN 0.166 nan 8.300 nan 0.000 0.497 34 L N -1.583 119.716 121.223 0.126 0.000 2.127 34 L HA -0.093 4.253 4.340 0.010 0.000 0.203 34 L C 2.351 179.175 176.870 -0.078 0.000 1.080 34 L CA 0.910 55.767 54.840 0.029 0.000 0.768 34 L CB -0.571 41.486 42.059 -0.003 0.000 0.924 34 L HN -0.030 nan 8.230 nan 0.000 0.444 35 S N -0.691 114.882 115.700 -0.213 0.000 2.414 35 S HA 0.058 4.534 4.470 0.010 0.000 0.227 35 S C 0.229 174.401 174.600 -0.712 0.000 1.022 35 S CA 0.742 58.608 58.200 -0.557 0.000 0.958 35 S CB 0.084 62.746 63.200 -0.897 0.000 0.797 35 S HN 0.176 nan 8.310 nan 0.000 0.493 36 F N 0.775 120.770 119.950 0.074 0.000 2.622 36 F HA 0.399 4.932 4.527 0.010 0.000 0.338 36 F C -2.363 173.508 175.800 0.118 0.000 1.334 36 F CA -2.529 55.521 58.000 0.084 0.000 1.179 36 F CB 0.979 40.026 39.000 0.078 0.000 1.471 36 F HN -0.060 nan 8.300 nan 0.000 0.576 37 P HA -0.166 nan 4.420 nan 0.000 0.221 37 P C 1.756 179.172 177.300 0.193 0.000 1.145 37 P CA 1.578 64.786 63.100 0.181 0.000 0.795 37 P CB -0.198 31.565 31.700 0.105 0.000 0.775 38 T N -3.328 111.346 114.554 0.201 0.000 2.881 38 T HA -0.179 4.177 4.350 0.010 0.000 0.270 38 T C 1.701 176.539 174.700 0.231 0.000 1.068 38 T CA 1.986 64.187 62.100 0.169 0.000 1.131 38 T CB -1.869 67.090 68.868 0.151 0.000 0.871 38 T HN 0.263 nan 8.240 nan 0.000 0.479 39 T N 0.204 114.957 114.554 0.332 0.000 2.929 39 T HA 0.013 4.369 4.350 0.010 0.000 0.271 39 T C 1.762 176.806 174.700 0.574 0.000 1.085 39 T CA 0.748 63.135 62.100 0.478 0.000 1.125 39 T CB -0.495 68.627 68.868 0.423 0.000 0.874 39 T HN 0.480 nan 8.240 nan 0.000 0.494 40 K N 1.328 121.952 120.400 0.373 0.000 2.362 40 K HA -0.048 4.278 4.320 0.010 0.000 0.200 40 K C 2.622 179.302 176.600 0.133 0.000 1.046 40 K CA 1.466 57.855 56.287 0.171 0.000 0.952 40 K CB -0.476 32.014 32.500 -0.017 0.000 0.753 40 K HN 0.687 nan 8.250 nan 0.000 0.466 41 T N -1.473 113.113 114.554 0.054 0.000 2.897 41 T HA -0.186 4.170 4.350 0.010 0.000 0.271 41 T C 1.455 176.001 174.700 -0.257 0.000 1.084 41 T CA 1.028 63.039 62.100 -0.147 0.000 1.123 41 T CB -0.343 68.349 68.868 -0.294 0.000 0.865 41 T HN 0.201 nan 8.240 nan 0.000 0.496 42 Y N 0.066 120.399 120.300 0.055 0.000 2.490 42 Y HA 0.423 4.980 4.550 0.011 0.000 0.281 42 Y C 0.363 175.952 175.900 -0.517 0.000 1.174 42 Y CA -0.929 57.047 58.100 -0.207 0.000 1.295 42 Y CB 0.085 38.366 38.460 -0.299 0.000 1.062 42 Y HN 0.247 nan 8.280 nan 0.000 0.522 43 F N -0.068 119.829 119.950 -0.088 0.000 2.688 43 F HA 0.346 4.879 4.527 0.010 0.000 0.376 43 F C -1.840 173.820 175.800 -0.233 0.000 1.428 43 F CA -2.271 55.502 58.000 -0.379 0.000 1.156 43 F CB 0.546 39.105 39.000 -0.735 0.000 1.141 43 F HN -0.133 nan 8.300 nan 0.000 0.521 44 P HA -0.178 nan 4.420 nan 0.000 0.223 44 P C 1.194 178.590 177.300 0.159 0.000 1.151 44 P CA 1.538 64.694 63.100 0.094 0.000 0.787 44 P CB -0.153 31.590 31.700 0.073 0.000 0.788 45 H N -2.814 116.323 119.070 0.112 0.000 2.547 45 H HA 0.176 4.738 4.556 0.010 0.000 0.266 45 H C -0.048 175.471 175.328 0.318 0.000 0.988 45 H CA -0.402 55.750 56.048 0.173 0.000 1.147 45 H CB -0.744 29.112 29.762 0.157 0.000 1.365 45 H HN 0.012 nan 8.280 nan 0.000 0.589 46 F N 2.143 121.937 119.950 -0.259 0.000 2.425 46 F HA 0.220 4.752 4.527 0.008 0.000 0.331 46 F C 0.541 176.266 175.800 -0.125 0.000 1.085 46 F CA -1.800 56.076 58.000 -0.206 0.000 1.028 46 F CB 1.347 40.207 39.000 -0.233 0.000 1.177 46 F HN -0.012 nan 8.300 nan 0.000 0.487 47 D N 3.353 123.759 120.400 0.009 0.000 2.339 47 D HA 0.133 4.779 4.640 0.010 0.000 0.256 47 D C 0.339 176.639 176.300 -0.000 0.000 1.214 47 D CA 0.253 54.248 54.000 -0.009 0.000 0.877 47 D CB 0.711 41.488 40.800 -0.038 0.000 1.111 47 D HN 0.535 nan 8.370 nan 0.000 0.478 48 L N 2.695 123.903 121.223 -0.025 0.000 2.667 48 L HA 0.070 4.416 4.340 0.010 0.000 0.232 48 L C 1.036 177.914 176.870 0.012 0.000 1.138 48 L CA -0.284 54.520 54.840 -0.060 0.000 0.921 48 L CB -0.090 41.822 42.059 -0.244 0.000 1.180 48 L HN 0.305 nan 8.230 nan 0.000 0.487 49 S N -1.503 114.209 115.700 0.021 0.000 2.573 49 S HA -0.032 4.444 4.470 0.010 0.000 0.277 49 S C 0.163 174.817 174.600 0.091 0.000 1.346 49 S CA -0.458 57.776 58.200 0.056 0.000 1.034 49 S CB 0.364 63.587 63.200 0.037 0.000 0.879 49 S HN 0.295 nan 8.310 nan 0.000 0.528 50 H N 1.173 120.262 119.070 0.031 0.000 3.125 50 H HA 0.320 4.882 4.556 0.010 0.000 0.310 50 H C 1.642 176.989 175.328 0.031 0.000 0.980 50 H CA 1.357 57.427 56.048 0.037 0.000 1.422 50 H CB -0.503 29.275 29.762 0.026 0.000 1.432 50 H HN 1.216 nan 8.280 nan 0.000 0.577 51 G N 3.345 111.843 108.800 -0.504 0.000 2.184 51 G HA2 -0.331 3.635 3.960 0.010 0.000 0.264 51 G HA3 -0.331 3.635 3.960 0.010 0.000 0.264 51 G C 0.574 175.372 174.900 -0.170 0.000 0.975 51 G CA 0.777 45.618 45.100 -0.430 0.000 0.642 51 G HN 1.150 nan 8.290 nan 0.000 0.536 52 S N -0.282 115.365 115.700 -0.089 0.000 2.572 52 S HA 0.580 5.056 4.470 0.010 0.000 0.267 52 S C 1.725 176.292 174.600 -0.055 0.000 1.361 52 S CA 0.623 58.788 58.200 -0.059 0.000 1.009 52 S CB 1.547 64.724 63.200 -0.038 0.000 0.888 52 S HN 1.740 nan 8.310 nan 0.000 0.553 53 A N 1.324 124.103 122.820 -0.068 0.000 2.021 53 A HA 0.075 4.401 4.320 0.010 0.000 0.216 53 A C 2.296 179.827 177.584 -0.089 0.000 1.163 53 A CA 0.775 52.774 52.037 -0.063 0.000 0.676 53 A CB -0.701 18.262 19.000 -0.061 0.000 0.818 53 A HN 0.916 nan 8.150 nan 0.000 0.453 54 Q N -0.363 119.329 119.800 -0.180 0.000 2.084 54 Q HA -0.117 4.229 4.340 0.010 0.000 0.202 54 Q C 2.080 178.001 176.000 -0.132 0.000 0.978 54 Q CA 1.733 57.309 55.803 -0.378 0.000 0.844 54 Q CB -0.260 27.953 28.738 -0.876 0.000 0.898 54 Q HN 0.481 nan 8.270 nan 0.000 0.426 55 V N 1.240 121.182 119.914 0.046 0.000 2.343 55 V HA -0.273 3.853 4.120 0.010 0.000 0.247 55 V C 2.104 178.311 176.094 0.188 0.000 1.051 55 V CA 1.716 64.170 62.300 0.257 0.000 1.036 55 V CB -0.450 31.519 31.823 0.243 0.000 0.654 55 V HN 0.295 nan 8.190 nan 0.000 0.451 56 K N 0.211 120.664 120.400 0.088 0.000 2.002 56 K HA -0.139 4.187 4.320 0.010 0.000 0.209 56 K C 2.294 178.941 176.600 0.079 0.000 1.048 56 K CA 1.635 57.959 56.287 0.062 0.000 0.930 56 K CB -0.800 31.710 32.500 0.017 0.000 0.714 56 K HN 0.546 nan 8.250 nan 0.000 0.438 57 G N 0.367 109.211 108.800 0.073 0.000 2.442 57 G HA2 -0.304 3.662 3.960 0.010 0.000 0.219 57 G HA3 -0.304 3.662 3.960 0.010 0.000 0.219 57 G C 1.350 176.354 174.900 0.173 0.000 1.141 57 G CA 1.320 46.474 45.100 0.090 0.000 0.763 57 G HN 0.364 nan 8.290 nan 0.000 0.554 58 H N 0.716 119.882 119.070 0.160 0.000 2.428 58 H HA 0.081 4.642 4.556 0.009 0.000 0.296 58 H C 2.649 178.100 175.328 0.206 0.000 1.062 58 H CA 1.477 57.684 56.048 0.264 0.000 1.350 58 H CB -0.556 29.507 29.762 0.502 0.000 1.403 58 H HN 0.206 nan 8.280 nan 0.000 0.533 59 G N 0.677 109.517 108.800 0.066 0.000 2.476 59 G HA2 -0.350 3.616 3.960 0.010 0.000 0.218 59 G HA3 -0.350 3.616 3.960 0.010 0.000 0.218 59 G C 1.743 176.650 174.900 0.011 0.000 1.164 59 G CA 0.899 46.007 45.100 0.012 0.000 0.768 59 G HN 0.438 nan 8.290 nan 0.000 0.560 60 K N 0.428 120.850 120.400 0.037 0.000 2.063 60 K HA -0.107 4.219 4.320 0.010 0.000 0.208 60 K C 2.525 179.156 176.600 0.050 0.000 1.048 60 K CA 1.473 57.787 56.287 0.044 0.000 0.928 60 K CB -0.168 32.358 32.500 0.043 0.000 0.713 60 K HN 0.235 nan 8.250 nan 0.000 0.442 61 K N 0.048 120.471 120.400 0.039 0.000 2.026 61 K HA -0.102 4.224 4.320 0.010 0.000 0.208 61 K C 2.029 178.647 176.600 0.030 0.000 1.048 61 K CA 1.378 57.698 56.287 0.056 0.000 0.929 61 K CB -0.036 32.531 32.500 0.111 0.000 0.713 61 K HN -0.034 nan 8.250 nan 0.000 0.439 62 V N 1.302 121.178 119.914 -0.063 0.000 2.261 62 V HA -0.290 3.836 4.120 0.010 0.000 0.246 62 V C 2.324 178.466 176.094 0.079 0.000 1.047 62 V CA 2.163 64.450 62.300 -0.021 0.000 1.015 62 V CB -0.744 31.027 31.823 -0.087 0.000 0.642 62 V HN 0.395 nan 8.190 nan 0.000 0.446 63 A N -0.164 122.730 122.820 0.123 0.000 1.902 63 A HA -0.267 4.059 4.320 0.010 0.000 0.217 63 A C 1.967 179.718 177.584 0.278 0.000 1.181 63 A CA 2.128 54.326 52.037 0.269 0.000 0.623 63 A CB -0.699 18.443 19.000 0.237 0.000 0.818 63 A HN 0.552 nan 8.150 nan 0.000 0.443 64 D N 0.045 120.549 120.400 0.172 0.000 2.117 64 D HA -0.051 4.595 4.640 0.010 0.000 0.197 64 D C 2.177 178.549 176.300 0.121 0.000 0.987 64 D CA 1.521 55.613 54.000 0.153 0.000 0.829 64 D CB -0.415 40.447 40.800 0.103 0.000 0.961 64 D HN 0.431 nan 8.370 nan 0.000 0.460 65 A N 0.266 123.140 122.820 0.089 0.000 1.972 65 A HA -0.090 4.236 4.320 0.010 0.000 0.219 65 A C 2.306 179.901 177.584 0.018 0.000 1.169 65 A CA 0.771 52.839 52.037 0.051 0.000 0.635 65 A CB -0.583 18.447 19.000 0.051 0.000 0.810 65 A HN 0.217 nan 8.150 nan 0.000 0.446 66 L N -1.083 120.146 121.223 0.011 0.000 2.109 66 L HA -0.113 4.233 4.340 0.010 0.000 0.207 66 L C 2.733 179.452 176.870 -0.252 0.000 1.086 66 L CA 1.559 56.313 54.840 -0.143 0.000 0.760 66 L CB -0.819 41.077 42.059 -0.272 0.000 0.910 66 L HN 0.313 nan 8.230 nan 0.000 0.437 67 T N -0.496 114.054 114.554 -0.007 0.000 2.720 67 T HA -0.218 4.138 4.350 0.010 0.000 0.268 67 T C 1.671 176.412 174.700 0.069 0.000 1.037 67 T CA 1.898 64.077 62.100 0.133 0.000 1.144 67 T CB -0.326 68.780 68.868 0.396 0.000 0.864 67 T HN 0.284 nan 8.240 nan 0.000 0.444 68 N N 1.126 119.875 118.700 0.081 0.000 2.120 68 N HA -0.046 4.700 4.740 0.010 0.000 0.188 68 N C 1.897 177.480 175.510 0.121 0.000 1.024 68 N CA 1.407 54.517 53.050 0.101 0.000 0.852 68 N CB -0.398 38.104 38.487 0.024 0.000 1.003 68 N HN 0.364 nan 8.380 nan 0.000 0.424 69 A N -0.111 122.746 122.820 0.060 0.000 1.877 69 A HA -0.075 4.251 4.320 0.010 0.000 0.216 69 A C 2.408 180.094 177.584 0.169 0.000 1.186 69 A CA 1.576 53.684 52.037 0.118 0.000 0.620 69 A CB -0.950 18.111 19.000 0.102 0.000 0.822 69 A HN 0.175 nan 8.150 nan 0.000 0.443 70 V N -0.095 119.833 119.914 0.022 0.000 2.332 70 V HA -0.277 3.849 4.120 0.010 0.000 0.248 70 V C 3.037 179.111 176.094 -0.033 0.000 1.055 70 V CA 2.036 64.243 62.300 -0.156 0.000 1.038 70 V CB -1.181 30.434 31.823 -0.346 0.000 0.651 70 V HN 0.619 nan 8.190 nan 0.000 0.450 71 A N -1.057 121.790 122.820 0.044 0.000 2.015 71 A HA -0.186 4.140 4.320 0.010 0.000 0.219 71 A C 1.578 179.121 177.584 -0.068 0.000 1.163 71 A CA 1.577 53.628 52.037 0.024 0.000 0.646 71 A CB -0.558 18.498 19.000 0.093 0.000 0.806 71 A HN 0.733 nan 8.150 nan 0.000 0.448 72 H N -1.831 117.248 119.070 0.015 0.000 2.490 72 H HA 0.316 4.879 4.556 0.012 0.000 0.285 72 H C 1.174 176.520 175.328 0.031 0.000 1.127 72 H CA 0.103 56.163 56.048 0.020 0.000 0.993 72 H CB 0.406 30.180 29.762 0.020 0.000 1.653 72 H HN 0.134 nan 8.280 nan 0.000 0.557 73 V N 0.110 120.082 119.914 0.098 0.000 2.469 73 V HA -0.224 3.902 4.120 0.010 0.000 0.251 73 V C 1.245 177.388 176.094 0.081 0.000 1.064 73 V CA 2.089 64.454 62.300 0.108 0.000 1.066 73 V CB 0.077 31.928 31.823 0.047 0.000 0.667 73 V HN 0.537 nan 8.190 nan 0.000 0.461 74 D N -0.525 119.904 120.400 0.048 0.000 2.349 74 D HA 0.014 4.660 4.640 0.010 0.000 0.224 74 D C 0.670 176.996 176.300 0.043 0.000 1.029 74 D CA 1.000 55.021 54.000 0.034 0.000 0.879 74 D CB 0.221 41.028 40.800 0.011 0.000 0.906 74 D HN 0.691 nan 8.370 nan 0.000 0.528 75 D N -0.581 119.862 120.400 0.071 0.000 3.007 75 D HA 0.114 4.760 4.640 0.010 0.000 0.363 75 D C 1.388 177.733 176.300 0.075 0.000 1.474 75 D CA -0.097 53.947 54.000 0.073 0.000 0.767 75 D CB 0.058 40.916 40.800 0.096 0.000 1.227 75 D HN -0.221 nan 8.370 nan 0.000 0.471 76 M N 0.143 119.775 119.600 0.053 0.000 2.080 76 M HA -0.019 4.467 4.480 0.010 0.000 0.260 76 M C -0.835 175.457 176.300 -0.014 0.000 1.068 76 M CA 1.794 57.108 55.300 0.023 0.000 1.109 76 M CB -1.018 31.582 32.600 -0.001 0.000 1.342 76 M HN 0.163 nan 8.290 nan 0.000 0.405 77 P HA -0.131 nan 4.420 nan 0.000 0.216 77 P C 0.564 177.852 177.300 -0.019 0.000 1.153 77 P CA 1.491 64.574 63.100 -0.028 0.000 0.858 77 P CB -0.189 31.498 31.700 -0.022 0.000 0.789 78 N N -0.829 117.868 118.700 -0.005 0.000 2.135 78 N HA -0.067 4.679 4.740 0.010 0.000 0.186 78 N C 1.793 177.281 175.510 -0.036 0.000 1.027 78 N CA 1.341 54.387 53.050 -0.006 0.000 0.849 78 N CB -0.874 37.622 38.487 0.016 0.000 1.002 78 N HN -0.025 nan 8.380 nan 0.000 0.425 79 A N 0.271 123.055 122.820 -0.061 0.000 1.978 79 A HA -0.044 4.282 4.320 0.010 0.000 0.220 79 A C 1.562 179.076 177.584 -0.116 0.000 1.170 79 A CA 1.129 53.062 52.037 -0.174 0.000 0.636 79 A CB -0.469 18.367 19.000 -0.274 0.000 0.810 79 A HN 0.265 nan 8.150 nan 0.000 0.448 80 L N 0.453 121.635 121.223 -0.069 0.000 2.741 80 L HA 0.052 4.398 4.340 0.010 0.000 0.237 80 L C 2.193 179.046 176.870 -0.027 0.000 1.178 80 L CA 0.468 55.278 54.840 -0.051 0.000 0.973 80 L CB 0.025 42.044 42.059 -0.067 0.000 1.255 80 L HN 0.510 nan 8.230 nan 0.000 0.498 81 S N 0.631 116.318 115.700 -0.021 0.000 2.353 81 S HA -0.261 4.215 4.470 0.010 0.000 0.222 81 S C 2.209 176.819 174.600 0.018 0.000 1.035 81 S CA 1.148 59.346 58.200 -0.003 0.000 1.025 81 S CB -0.337 62.864 63.200 0.002 0.000 0.902 81 S HN 0.392 nan 8.310 nan 0.000 0.440 82 A N 1.848 124.681 122.820 0.022 0.000 1.902 82 A HA 0.126 4.452 4.320 0.010 0.000 0.217 82 A C 2.378 180.004 177.584 0.070 0.000 1.181 82 A CA 1.487 53.549 52.037 0.043 0.000 0.623 82 A CB -0.882 18.140 19.000 0.037 0.000 0.818 82 A HN 0.547 nan 8.150 nan 0.000 0.443 83 L N -0.924 120.347 121.223 0.081 0.000 2.156 83 L HA -0.108 4.237 4.340 0.010 0.000 0.208 83 L C 2.874 179.869 176.870 0.208 0.000 1.095 83 L CA 1.242 56.184 54.840 0.170 0.000 0.770 83 L CB -0.277 41.868 42.059 0.143 0.000 0.914 83 L HN 0.498 nan 8.230 nan 0.000 0.439 84 S N -0.271 115.478 115.700 0.081 0.000 2.368 84 S HA -0.191 4.285 4.470 0.010 0.000 0.224 84 S C 1.587 176.206 174.600 0.032 0.000 1.029 84 S CA 1.459 59.687 58.200 0.045 0.000 0.988 84 S CB -0.104 63.087 63.200 -0.015 0.000 0.838 84 S HN 0.390 nan 8.310 nan 0.000 0.462 85 D N 1.072 121.485 120.400 0.021 0.000 2.097 85 D HA -0.079 4.567 4.640 0.010 0.000 0.195 85 D C 1.915 178.214 176.300 -0.003 0.000 0.989 85 D CA 0.853 54.853 54.000 0.000 0.000 0.827 85 D CB -0.609 40.253 40.800 0.104 0.000 0.966 85 D HN 0.310 nan 8.370 nan 0.000 0.456 86 L N 0.493 121.749 121.223 0.056 0.000 2.012 86 L HA -0.209 4.136 4.340 0.010 0.000 0.210 86 L C 2.022 178.855 176.870 -0.061 0.000 1.073 86 L CA 1.987 56.832 54.840 0.008 0.000 0.748 86 L CB -0.664 41.401 42.059 0.010 0.000 0.891 86 L HN 0.098 nan 8.230 nan 0.000 0.431 87 H N -1.237 117.845 119.070 0.020 0.000 2.423 87 H HA 0.081 4.641 4.556 0.008 0.000 0.297 87 H C 2.054 177.320 175.328 -0.103 0.000 1.075 87 H CA 1.276 57.371 56.048 0.077 0.000 1.342 87 H CB -0.191 29.736 29.762 0.274 0.000 1.395 87 H HN 0.493 nan 8.280 nan 0.000 0.530 88 A N -0.088 122.623 122.820 -0.181 0.000 1.903 88 A HA -0.082 4.244 4.320 0.010 0.000 0.213 88 A C 1.435 178.668 177.584 -0.585 0.000 1.185 88 A CA 1.179 52.790 52.037 -0.710 0.000 0.628 88 A CB -0.027 18.628 19.000 -0.575 0.000 0.830 88 A HN 0.404 nan 8.150 nan 0.000 0.446 89 H N -1.406 117.562 119.070 -0.169 0.000 2.639 89 H HA 0.175 4.735 4.556 0.006 0.000 0.267 89 H C 1.763 177.025 175.328 -0.110 0.000 0.958 89 H CA 1.269 57.240 56.048 -0.128 0.000 1.221 89 H CB 0.332 30.050 29.762 -0.073 0.000 1.446 89 H HN 0.575 nan 8.280 nan 0.000 0.512 90 K N 0.862 121.258 120.400 -0.007 0.000 2.266 90 K HA 0.101 4.427 4.320 0.010 0.000 0.209 90 K C 1.829 178.381 176.600 -0.079 0.000 1.065 90 K CA 0.138 56.401 56.287 -0.039 0.000 0.946 90 K CB 0.262 32.736 32.500 -0.043 0.000 1.069 90 K HN 0.019 nan 8.250 nan 0.000 0.472 91 L N 0.886 122.036 121.223 -0.122 0.000 2.095 91 L HA 0.080 4.426 4.340 0.010 0.000 0.204 91 L C 0.473 177.309 176.870 -0.056 0.000 1.080 91 L CA 0.620 55.385 54.840 -0.125 0.000 0.759 91 L CB -0.251 41.666 42.059 -0.237 0.000 0.914 91 L HN 0.247 nan 8.230 nan 0.000 0.439 92 R N -0.175 120.266 120.500 -0.099 0.000 3.209 92 R HA -0.124 4.222 4.340 0.010 0.000 0.252 92 R C -0.874 175.483 176.300 0.094 0.000 0.958 92 R CA -0.228 55.805 56.100 -0.113 0.000 0.651 92 R CB -2.052 28.196 30.300 -0.086 0.000 1.142 92 R HN 0.070 nan 8.270 nan 0.000 0.441 93 V N 1.145 121.139 119.914 0.133 0.000 2.530 93 V HA 0.038 4.164 4.120 0.010 0.000 0.282 93 V C 1.145 177.369 176.094 0.216 0.000 1.048 93 V CA -0.308 61.936 62.300 -0.093 0.000 0.997 93 V CB 1.391 33.022 31.823 -0.320 0.000 0.987 93 V HN 0.252 nan 8.190 nan 0.000 0.477 94 D N 6.262 126.774 120.400 0.186 0.000 2.493 94 D HA 0.032 4.678 4.640 0.010 0.000 0.240 94 D C -1.576 174.838 176.300 0.190 0.000 1.142 94 D CA -1.083 53.066 54.000 0.249 0.000 0.872 94 D CB 1.877 42.820 40.800 0.239 0.000 1.173 94 D HN 0.275 nan 8.370 nan 0.000 0.467 95 P HA -0.157 nan 4.420 nan 0.000 0.218 95 P C 1.444 178.848 177.300 0.172 0.000 1.146 95 P CA 0.533 63.719 63.100 0.143 0.000 0.813 95 P CB 0.309 31.951 31.700 -0.097 0.000 0.778 96 V N -0.640 119.325 119.914 0.084 0.000 2.720 96 V HA -0.233 3.893 4.120 0.010 0.000 0.256 96 V C 1.610 177.700 176.094 -0.005 0.000 1.082 96 V CA 1.903 64.223 62.300 0.032 0.000 1.101 96 V CB -1.457 30.381 31.823 0.024 0.000 0.693 96 V HN 0.202 nan 8.190 nan 0.000 0.479 97 N N -0.258 118.422 118.700 -0.034 0.000 2.396 97 N HA -0.034 4.712 4.740 0.010 0.000 0.180 97 N C 1.509 176.870 175.510 -0.249 0.000 1.028 97 N CA 0.841 53.792 53.050 -0.165 0.000 0.893 97 N CB -0.259 38.080 38.487 -0.246 0.000 0.967 97 N HN 0.433 nan 8.380 nan 0.000 0.440 98 F N 1.469 121.355 119.950 -0.107 0.000 2.171 98 F HA -0.063 4.470 4.527 0.009 0.000 0.300 98 F C 2.091 177.831 175.800 -0.099 0.000 1.090 98 F CA 1.032 58.964 58.000 -0.113 0.000 1.293 98 F CB -0.084 38.824 39.000 -0.153 0.000 1.013 98 F HN -0.052 nan 8.300 nan 0.000 0.486 99 K N 0.211 120.639 120.400 0.047 0.000 2.147 99 K HA -0.140 4.186 4.320 0.010 0.000 0.205 99 K C 1.982 178.543 176.600 -0.065 0.000 1.049 99 K CA 1.180 57.459 56.287 -0.013 0.000 0.936 99 K CB -0.364 32.105 32.500 -0.053 0.000 0.722 99 K HN 0.327 nan 8.250 nan 0.000 0.446 100 L N 0.344 121.465 121.223 -0.169 0.000 2.044 100 L HA -0.157 4.189 4.340 0.010 0.000 0.205 100 L C 2.413 179.249 176.870 -0.056 0.000 1.075 100 L CA 0.464 55.123 54.840 -0.303 0.000 0.747 100 L CB -0.458 41.297 42.059 -0.507 0.000 0.903 100 L HN 0.143 nan 8.230 nan 0.000 0.435 101 L N -0.441 120.748 121.223 -0.057 0.000 2.046 101 L HA -0.147 4.199 4.340 0.010 0.000 0.208 101 L C 2.585 179.473 176.870 0.030 0.000 1.077 101 L CA 1.678 56.505 54.840 -0.022 0.000 0.747 101 L CB -0.524 41.495 42.059 -0.068 0.000 0.896 101 L HN 0.066 nan 8.230 nan 0.000 0.432 102 S N -1.175 114.554 115.700 0.049 0.000 2.353 102 S HA -0.295 4.181 4.470 0.010 0.000 0.222 102 S C 1.960 176.636 174.600 0.126 0.000 1.035 102 S CA 1.535 59.784 58.200 0.082 0.000 1.025 102 S CB -0.630 62.615 63.200 0.074 0.000 0.902 102 S HN 0.785 nan 8.310 nan 0.000 0.440 103 H N 0.522 119.623 119.070 0.050 0.000 2.352 103 H HA -0.100 4.462 4.556 0.010 0.000 0.299 103 H C 2.134 177.514 175.328 0.086 0.000 1.097 103 H CA 1.870 57.969 56.048 0.085 0.000 1.311 103 H CB -0.797 29.020 29.762 0.091 0.000 1.377 103 H HN 0.380 nan 8.280 nan 0.000 0.504 104 C N 0.046 119.326 119.300 -0.033 0.000 2.435 104 C HA -0.050 4.416 4.460 0.010 0.000 0.279 104 C C 2.763 177.698 174.990 -0.092 0.000 1.321 104 C CA 0.432 59.388 59.018 -0.104 0.000 1.752 104 C CB -1.028 26.723 27.740 0.019 0.000 1.959 104 C HN 0.550 nan 8.230 nan 0.000 0.500 105 L N 0.385 121.600 121.223 -0.013 0.000 2.093 105 L HA -0.047 4.299 4.340 0.010 0.000 0.208 105 L C 2.344 179.222 176.870 0.012 0.000 1.085 105 L CA 1.674 56.538 54.840 0.041 0.000 0.755 105 L CB -1.372 40.757 42.059 0.116 0.000 0.904 105 L HN 0.366 nan 8.230 nan 0.000 0.435 106 L N -1.595 119.626 121.223 -0.004 0.000 2.046 106 L HA -0.196 4.150 4.340 0.010 0.000 0.208 106 L C 2.471 179.182 176.870 -0.267 0.000 1.077 106 L CA 0.664 55.489 54.840 -0.024 0.000 0.747 106 L CB -0.396 41.710 42.059 0.078 0.000 0.896 106 L HN 0.058 nan 8.230 nan 0.000 0.432 107 V N -0.702 119.024 119.914 -0.313 0.000 2.358 107 V HA -0.260 3.866 4.120 0.010 0.000 0.246 107 V C 2.528 178.417 176.094 -0.341 0.000 1.047 107 V CA 2.208 64.288 62.300 -0.367 0.000 1.035 107 V CB -0.608 30.996 31.823 -0.365 0.000 0.658 107 V HN 0.470 nan 8.190 nan 0.000 0.452 108 T N 0.568 114.975 114.554 -0.245 0.000 2.708 108 T HA -0.133 4.223 4.350 0.010 0.000 0.266 108 T C 1.885 176.418 174.700 -0.279 0.000 1.037 108 T CA 1.576 63.551 62.100 -0.209 0.000 1.146 108 T CB -0.295 68.502 68.868 -0.117 0.000 0.865 108 T HN 0.300 nan 8.240 nan 0.000 0.435 109 L N 0.779 121.849 121.223 -0.255 0.000 2.046 109 L HA -0.081 4.265 4.340 0.010 0.000 0.208 109 L C 3.060 179.656 176.870 -0.457 0.000 1.077 109 L CA 1.238 55.934 54.840 -0.240 0.000 0.747 109 L CB -0.709 41.339 42.059 -0.020 0.000 0.896 109 L HN 0.235 nan 8.230 nan 0.000 0.432 110 A N 0.029 122.340 122.820 -0.849 0.000 1.972 110 A HA -0.141 4.185 4.320 0.010 0.000 0.219 110 A C 2.482 179.744 177.584 -0.536 0.000 1.169 110 A CA 1.705 53.094 52.037 -1.079 0.000 0.635 110 A CB -0.593 17.646 19.000 -1.269 0.000 0.810 110 A HN 0.411 nan 8.150 nan 0.000 0.446 111 A N -1.961 120.568 122.820 -0.485 0.000 2.014 111 A HA -0.070 4.256 4.320 0.010 0.000 0.218 111 A C 1.947 179.188 177.584 -0.573 0.000 1.163 111 A CA 1.312 53.057 52.037 -0.487 0.000 0.652 111 A CB -0.557 18.120 19.000 -0.537 0.000 0.808 111 A HN 0.650 nan 8.150 nan 0.000 0.449 112 H N -1.555 117.299 119.070 -0.360 0.000 2.654 112 H HA 0.330 4.892 4.556 0.010 0.000 0.264 112 H C -0.075 175.161 175.328 -0.154 0.000 0.954 112 H CA 0.449 56.312 56.048 -0.308 0.000 1.199 112 H CB 0.455 29.850 29.762 -0.612 0.000 1.446 112 H HN 0.294 nan 8.280 nan 0.000 0.516 113 L N 2.318 123.515 121.223 -0.043 0.000 2.732 113 L HA 0.208 4.554 4.340 0.010 0.000 0.246 113 L C -1.807 175.085 176.870 0.037 0.000 1.407 113 L CA -1.360 53.499 54.840 0.031 0.000 0.861 113 L CB 1.522 43.632 42.059 0.085 0.000 1.161 113 L HN -0.095 nan 8.230 nan 0.000 0.510 114 P HA -0.233 nan 4.420 nan 0.000 0.216 114 P C 1.563 178.906 177.300 0.073 0.000 1.153 114 P CA 1.627 64.741 63.100 0.022 0.000 0.858 114 P CB 0.424 32.118 31.700 -0.010 0.000 0.789 115 A N -0.188 122.668 122.820 0.059 0.000 1.930 115 A HA -0.175 4.151 4.320 0.010 0.000 0.217 115 A C 2.061 179.694 177.584 0.082 0.000 1.175 115 A CA 1.655 53.729 52.037 0.061 0.000 0.627 115 A CB -1.101 17.926 19.000 0.044 0.000 0.815 115 A HN 0.133 nan 8.150 nan 0.000 0.443 116 E N -1.374 118.888 120.200 0.104 0.000 2.371 116 E HA 0.060 4.416 4.350 0.010 0.000 0.194 116 E C 0.323 177.020 176.600 0.161 0.000 1.012 116 E CA 0.078 56.548 56.400 0.115 0.000 0.860 116 E CB -0.164 29.606 29.700 0.116 0.000 0.811 116 E HN 0.533 nan 8.360 nan 0.000 0.502 117 F N 2.569 122.532 119.950 0.022 0.000 2.705 117 F HA 0.083 4.616 4.527 0.009 0.000 0.355 117 F C 0.469 176.296 175.800 0.046 0.000 1.172 117 F CA -0.446 57.567 58.000 0.022 0.000 1.332 117 F CB -0.758 38.229 39.000 -0.022 0.000 1.621 117 F HN -0.183 nan 8.300 nan 0.000 0.605 118 T N -0.054 114.473 114.554 -0.044 0.000 2.766 118 T HA 0.182 4.538 4.350 0.010 0.000 0.295 118 T C -1.524 173.082 174.700 -0.157 0.000 1.024 118 T CA -1.366 60.701 62.100 -0.056 0.000 1.018 118 T CB 1.024 69.876 68.868 -0.026 0.000 1.002 118 T HN 0.085 nan 8.240 nan 0.000 0.532 119 P HA -0.005 nan 4.420 nan 0.000 0.215 119 P C 1.688 178.920 177.300 -0.113 0.000 1.153 119 P CA 1.517 64.560 63.100 -0.095 0.000 0.853 119 P CB -0.345 31.323 31.700 -0.055 0.000 0.788 120 A N -0.674 122.098 122.820 -0.079 0.000 1.902 120 A HA -0.144 4.182 4.320 0.010 0.000 0.217 120 A C 2.331 179.876 177.584 -0.064 0.000 1.181 120 A CA 1.718 53.718 52.037 -0.063 0.000 0.623 120 A CB -1.671 17.306 19.000 -0.038 0.000 0.818 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.533 119.331 119.914 -0.083 0.000 2.427 121 V HA -0.271 3.855 4.120 0.010 0.000 0.248 121 V C 2.394 178.421 176.094 -0.111 0.000 1.051 121 V CA 2.185 64.440 62.300 -0.075 0.000 1.048 121 V CB -1.013 30.770 31.823 -0.065 0.000 0.666 121 V HN 0.862 nan 8.190 nan 0.000 0.456 122 H N 0.261 119.058 119.070 -0.455 0.000 2.319 122 H HA -0.186 4.376 4.556 0.010 0.000 0.299 122 H C 2.258 177.482 175.328 -0.173 0.000 1.092 122 H CA 1.463 57.173 56.048 -0.563 0.000 1.302 122 H CB 0.099 29.378 29.762 -0.805 0.000 1.373 122 H HN 0.415 nan 8.280 nan 0.000 0.497 123 A N 0.195 122.982 122.820 -0.055 0.000 1.902 123 A HA -0.171 4.155 4.320 0.010 0.000 0.217 123 A C 2.589 180.190 177.584 0.028 0.000 1.181 123 A CA 1.797 53.802 52.037 -0.053 0.000 0.623 123 A CB -0.748 18.200 19.000 -0.087 0.000 0.818 123 A HN 0.513 nan 8.150 nan 0.000 0.443 124 S N -0.033 115.686 115.700 0.030 0.000 2.356 124 S HA -0.084 4.392 4.470 0.010 0.000 0.223 124 S C 1.841 176.519 174.600 0.130 0.000 1.032 124 S CA 1.398 59.633 58.200 0.059 0.000 1.005 124 S CB -0.492 62.726 63.200 0.029 0.000 0.867 124 S HN 0.492 nan 8.310 nan 0.000 0.449 125 L N 1.202 122.517 121.223 0.153 0.000 2.042 125 L HA -0.193 4.153 4.340 0.010 0.000 0.210 125 L C 2.436 179.466 176.870 0.266 0.000 1.076 125 L CA 1.552 56.541 54.840 0.247 0.000 0.749 125 L CB -0.576 41.645 42.059 0.270 0.000 0.893 125 L HN 0.278 nan 8.230 nan 0.000 0.432 126 D N 0.044 120.581 120.400 0.227 0.000 2.117 126 D HA -0.186 4.460 4.640 0.010 0.000 0.197 126 D C 2.180 178.551 176.300 0.119 0.000 0.987 126 D CA 1.331 55.443 54.000 0.188 0.000 0.829 126 D CB 0.158 41.073 40.800 0.191 0.000 0.961 126 D HN 0.092 nan 8.370 nan 0.000 0.460 127 K N -0.865 119.600 120.400 0.107 0.000 2.057 127 K HA -0.135 4.191 4.320 0.010 0.000 0.207 127 K C 2.062 178.716 176.600 0.089 0.000 1.049 127 K CA 0.986 57.317 56.287 0.074 0.000 0.931 127 K CB -0.349 32.191 32.500 0.067 0.000 0.714 127 K HN 0.189 nan 8.250 nan 0.000 0.440 128 F N 1.825 121.776 119.950 0.002 0.000 2.102 128 F HA -0.169 4.363 4.527 0.009 0.000 0.298 128 F C 1.721 177.502 175.800 -0.031 0.000 1.105 128 F CA 1.375 59.362 58.000 -0.021 0.000 1.239 128 F CB -0.318 38.669 39.000 -0.023 0.000 0.991 128 F HN -0.112 nan 8.300 nan 0.000 0.474 129 L N -0.069 121.070 121.223 -0.139 0.000 2.131 129 L HA -0.161 4.185 4.340 0.010 0.000 0.210 129 L C 2.774 179.524 176.870 -0.201 0.000 1.092 129 L CA 1.050 55.749 54.840 -0.235 0.000 0.759 129 L CB -1.137 40.918 42.059 -0.006 0.000 0.903 129 L HN 0.275 nan 8.230 nan 0.000 0.435 130 A N -0.750 122.002 122.820 -0.113 0.000 1.902 130 A HA -0.187 4.139 4.320 0.010 0.000 0.217 130 A C 2.518 179.999 177.584 -0.172 0.000 1.181 130 A CA 2.039 54.011 52.037 -0.108 0.000 0.623 130 A CB -0.590 18.378 19.000 -0.055 0.000 0.818 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 S N -0.486 115.100 115.700 -0.189 0.000 2.368 131 S HA -0.127 4.349 4.470 0.010 0.000 0.225 131 S C 1.900 176.333 174.600 -0.277 0.000 1.030 131 S CA 1.381 59.464 58.200 -0.195 0.000 0.999 131 S CB -0.435 62.683 63.200 -0.137 0.000 0.844 131 S HN 0.339 nan 8.310 nan 0.000 0.459 132 V N 1.489 121.152 119.914 -0.417 0.000 2.343 132 V HA -0.173 3.953 4.120 0.010 0.000 0.247 132 V C 2.438 178.328 176.094 -0.340 0.000 1.051 132 V CA 1.909 63.961 62.300 -0.415 0.000 1.036 132 V CB -0.862 30.627 31.823 -0.556 0.000 0.654 132 V HN 0.423 nan 8.190 nan 0.000 0.451 133 S N -0.500 115.009 115.700 -0.318 0.000 2.356 133 S HA -0.216 4.260 4.470 0.010 0.000 0.223 133 S C 2.093 176.391 174.600 -0.502 0.000 1.032 133 S CA 1.973 59.922 58.200 -0.418 0.000 1.005 133 S CB -0.468 62.591 63.200 -0.235 0.000 0.867 133 S HN 0.686 nan 8.310 nan 0.000 0.449 134 T N 2.192 116.545 114.554 -0.336 0.000 2.635 134 T HA -0.119 4.237 4.350 0.010 0.000 0.267 134 T C 1.914 176.439 174.700 -0.291 0.000 1.040 134 T CA 1.517 63.444 62.100 -0.289 0.000 1.156 134 T CB -0.576 68.177 68.868 -0.193 0.000 0.863 134 T HN 0.172 nan 8.240 nan 0.000 0.430 135 V N 1.431 121.190 119.914 -0.258 0.000 2.287 135 V HA -0.131 3.995 4.120 0.010 0.000 0.248 135 V C 2.487 178.436 176.094 -0.241 0.000 1.053 135 V CA 1.540 63.715 62.300 -0.209 0.000 1.027 135 V CB -0.642 31.077 31.823 -0.174 0.000 0.646 135 V HN 0.466 nan 8.190 nan 0.000 0.447 136 L N 0.546 121.560 121.223 -0.349 0.000 2.265 136 L HA -0.116 4.230 4.340 0.010 0.000 0.215 136 L C 2.187 178.812 176.870 -0.409 0.000 1.117 136 L CA 1.889 56.500 54.840 -0.381 0.000 0.782 136 L CB -0.770 40.954 42.059 -0.559 0.000 0.914 136 L HN 0.596 nan 8.230 nan 0.000 0.441 137 T N -5.269 108.930 114.554 -0.591 0.000 3.134 137 T HA 0.048 4.404 4.350 0.010 0.000 0.260 137 T C 1.687 176.183 174.700 -0.340 0.000 1.027 137 T CA 0.355 62.020 62.100 -0.725 0.000 0.913 137 T CB 0.185 68.456 68.868 -0.996 0.000 1.046 137 T HN 0.302 nan 8.240 nan 0.000 0.553 138 S N 2.102 117.688 115.700 -0.190 0.000 2.423 138 S HA -0.000 4.476 4.470 0.010 0.000 0.231 138 S C 1.504 176.095 174.600 -0.014 0.000 1.014 138 S CA 0.287 58.425 58.200 -0.104 0.000 0.965 138 S CB -0.425 62.718 63.200 -0.095 0.000 0.785 138 S HN 0.585 nan 8.310 nan 0.000 0.495 139 K N -0.353 120.070 120.400 0.038 0.000 2.498 139 K HA 0.269 4.595 4.320 0.010 0.000 0.207 139 K C 0.254 176.911 176.600 0.094 0.000 1.033 139 K CA -0.278 56.036 56.287 0.045 0.000 1.138 139 K CB 0.015 32.502 32.500 -0.021 0.000 0.860 139 K HN 0.232 nan 8.250 nan 0.000 0.490 140 Y N 2.006 122.253 120.300 -0.088 0.000 2.274 140 Y HA -0.164 4.391 4.550 0.009 0.000 0.290 140 Y C 0.972 176.876 175.900 0.007 0.000 1.145 140 Y CA 0.831 58.899 58.100 -0.053 0.000 1.203 140 Y CB 0.081 38.518 38.460 -0.039 0.000 0.984 140 Y HN 0.161 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.592 120.500 0.153 0.000 2.786 141 R HA 0.000 4.346 4.340 0.010 0.000 0.208 141 R CA 0.000 56.161 56.100 0.102 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535