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 2d60_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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.839 125.079 121.223 0.028 0.000 2.433 2 L HA 0.553 4.902 4.340 0.014 0.000 0.275 2 L C 1.204 178.090 176.870 0.027 0.000 1.128 2 L CA 1.119 55.984 54.840 0.043 0.000 0.875 2 L CB 0.498 42.602 42.059 0.074 0.000 1.171 2 L HN 1.177 nan 8.230 nan 0.000 0.463 3 S N 4.967 120.680 115.700 0.020 0.000 2.589 3 S HA 0.275 4.754 4.470 0.014 0.000 0.265 3 S C -1.635 172.971 174.600 0.010 0.000 1.342 3 S CA -0.875 57.332 58.200 0.012 0.000 1.005 3 S CB 0.451 63.655 63.200 0.006 0.000 0.909 3 S HN 0.511 nan 8.310 nan 0.000 0.555 4 P HA -0.081 nan 4.420 nan 0.000 0.216 4 P C 1.597 178.898 177.300 0.001 0.000 1.153 4 P CA 2.029 65.130 63.100 0.003 0.000 0.858 4 P CB -0.257 31.443 31.700 0.001 0.000 0.789 5 A N -0.186 122.634 122.820 0.001 0.000 1.902 5 A HA -0.217 4.111 4.320 0.014 0.000 0.217 5 A C 1.995 179.579 177.584 -0.000 0.000 1.181 5 A CA 1.989 54.025 52.037 -0.001 0.000 0.623 5 A CB -1.377 17.621 19.000 -0.003 0.000 0.818 5 A HN 0.104 nan 8.150 nan 0.000 0.443 6 D N 0.083 120.487 120.400 0.006 0.000 2.104 6 D HA -0.155 4.494 4.640 0.014 0.000 0.194 6 D C 1.869 178.168 176.300 -0.001 0.000 0.994 6 D CA 1.534 55.542 54.000 0.013 0.000 0.830 6 D CB -0.345 40.477 40.800 0.036 0.000 0.959 6 D HN 0.498 nan 8.370 nan 0.000 0.452 7 K N 0.105 120.504 120.400 -0.002 0.000 2.103 7 K HA -0.080 4.248 4.320 0.014 0.000 0.207 7 K C 2.208 178.787 176.600 -0.035 0.000 1.048 7 K CA 1.148 57.422 56.287 -0.023 0.000 0.930 7 K CB -0.163 32.333 32.500 -0.007 0.000 0.716 7 K HN 0.070 nan 8.250 nan 0.000 0.444 8 T N 1.363 115.907 114.554 -0.017 0.000 2.737 8 T HA -0.079 4.279 4.350 0.014 0.000 0.265 8 T C 1.574 176.269 174.700 -0.009 0.000 1.038 8 T CA 1.170 63.262 62.100 -0.012 0.000 1.144 8 T CB -0.221 68.644 68.868 -0.005 0.000 0.866 8 T HN 0.192 nan 8.240 nan 0.000 0.434 9 N N 1.014 119.710 118.700 -0.007 0.000 2.104 9 N HA -0.077 4.672 4.740 0.014 0.000 0.190 9 N C 1.957 177.468 175.510 0.002 0.000 1.024 9 N CA 0.787 53.840 53.050 0.005 0.000 0.853 9 N CB -0.810 37.681 38.487 0.007 0.000 1.008 9 N HN 0.180 nan 8.380 nan 0.000 0.424 10 V N 1.582 121.465 119.914 -0.052 0.000 2.295 10 V HA -0.185 3.943 4.120 0.014 0.000 0.246 10 V C 2.209 178.255 176.094 -0.080 0.000 1.049 10 V CA 1.495 63.710 62.300 -0.143 0.000 1.024 10 V CB -0.304 31.269 31.823 -0.416 0.000 0.648 10 V HN 0.314 nan 8.190 nan 0.000 0.447 11 K N -0.071 120.289 120.400 -0.067 0.000 2.097 11 K HA -0.092 4.236 4.320 0.014 0.000 0.205 11 K C 2.223 178.855 176.600 0.054 0.000 1.050 11 K CA 1.373 57.657 56.287 -0.004 0.000 0.938 11 K CB -0.316 32.173 32.500 -0.018 0.000 0.718 11 K HN 0.483 nan 8.250 nan 0.000 0.442 12 A N 1.284 124.130 122.820 0.042 0.000 1.968 12 A HA -0.018 4.310 4.320 0.014 0.000 0.217 12 A C 2.298 179.931 177.584 0.082 0.000 1.169 12 A CA 1.537 53.606 52.037 0.053 0.000 0.638 12 A CB -0.416 18.607 19.000 0.039 0.000 0.812 12 A HN 0.307 nan 8.150 nan 0.000 0.446 13 A N -1.422 121.466 122.820 0.112 0.000 1.855 13 A HA -0.149 4.179 4.320 0.014 0.000 0.215 13 A C 2.143 179.839 177.584 0.187 0.000 1.191 13 A CA 1.211 53.345 52.037 0.161 0.000 0.613 13 A CB -0.889 18.236 19.000 0.209 0.000 0.829 13 A HN 0.799 nan 8.150 nan 0.000 0.442 14 W N 0.759 122.056 121.300 -0.005 0.000 2.425 14 W HA -0.099 4.568 4.660 0.011 0.000 0.277 14 W C 2.071 178.589 176.519 -0.002 0.000 1.231 14 W CA 1.104 58.445 57.345 -0.006 0.000 1.248 14 W CB -0.184 29.238 29.460 -0.063 0.000 1.117 14 W HN 0.424 nan 8.180 nan 0.000 0.568 15 G N 0.882 109.747 108.800 0.109 0.000 2.421 15 G HA2 -0.357 3.611 3.960 0.014 0.000 0.216 15 G HA3 -0.357 3.611 3.960 0.014 0.000 0.216 15 G C 1.416 176.298 174.900 -0.030 0.000 1.171 15 G CA 1.372 46.489 45.100 0.029 0.000 0.775 15 G HN 0.179 nan 8.290 nan 0.000 0.543 16 K N 0.008 120.405 120.400 -0.005 0.000 2.211 16 K HA 0.051 4.379 4.320 0.014 0.000 0.203 16 K C 2.470 179.046 176.600 -0.041 0.000 1.050 16 K CA 0.740 57.026 56.287 -0.002 0.000 0.945 16 K CB -0.261 32.263 32.500 0.040 0.000 0.732 16 K HN 0.175 nan 8.250 nan 0.000 0.451 17 V N 0.162 119.990 119.914 -0.143 0.000 2.261 17 V HA -0.134 3.994 4.120 0.014 0.000 0.246 17 V C 1.765 177.644 176.094 -0.358 0.000 1.047 17 V CA 1.719 63.837 62.300 -0.302 0.000 1.015 17 V CB -1.320 30.094 31.823 -0.681 0.000 0.642 17 V HN 0.741 nan 8.190 nan 0.000 0.446 18 G N 0.128 108.702 108.800 -0.376 0.000 2.622 18 G HA2 -0.359 3.609 3.960 0.014 0.000 0.307 18 G HA3 -0.359 3.609 3.960 0.014 0.000 0.307 18 G C 1.117 175.810 174.900 -0.345 0.000 1.226 18 G CA 0.781 45.716 45.100 -0.275 0.000 0.997 18 G HN 1.214 nan 8.290 nan 0.000 0.551 19 A N -1.034 121.575 122.820 -0.352 0.000 2.168 19 A HA 0.143 4.471 4.320 0.014 0.000 0.215 19 A C 1.742 179.023 177.584 -0.504 0.000 1.152 19 A CA 1.923 53.728 52.037 -0.386 0.000 0.716 19 A CB -0.489 18.285 19.000 -0.377 0.000 0.794 19 A HN 0.722 nan 8.150 nan 0.000 0.465 20 H N -0.753 118.008 119.070 -0.516 0.000 2.539 20 H HA 0.250 4.815 4.556 0.015 0.000 0.267 20 H C 2.273 177.021 175.328 -0.967 0.000 0.982 20 H CA 0.590 56.161 56.048 -0.796 0.000 1.146 20 H CB -0.168 28.854 29.762 -1.232 0.000 1.382 20 H HN 0.556 nan 8.280 nan 0.000 0.577 21 A N 1.315 123.761 122.820 -0.623 0.000 1.884 21 A HA -0.212 4.116 4.320 0.014 0.000 0.219 21 A C 2.788 180.251 177.584 -0.202 0.000 1.197 21 A CA 1.933 53.673 52.037 -0.495 0.000 0.637 21 A CB -1.302 17.498 19.000 -0.333 0.000 0.827 21 A HN 0.465 nan 8.150 nan 0.000 0.450 22 G N -0.786 107.932 108.800 -0.136 0.000 2.553 22 G HA2 -0.361 3.608 3.960 0.014 0.000 0.218 22 G HA3 -0.361 3.608 3.960 0.014 0.000 0.218 22 G C 1.469 176.349 174.900 -0.034 0.000 1.195 22 G CA 1.289 46.359 45.100 -0.050 0.000 0.779 22 G HN 0.689 nan 8.290 nan 0.000 0.577 23 E N -0.349 119.807 120.200 -0.073 0.000 2.108 23 E HA -0.230 4.128 4.350 0.014 0.000 0.203 23 E C 2.205 178.885 176.600 0.132 0.000 1.022 23 E CA 1.487 57.892 56.400 0.008 0.000 0.823 23 E CB -0.344 29.353 29.700 -0.005 0.000 0.744 23 E HN 0.762 nan 8.360 nan 0.000 0.456 24 Y N -0.540 119.681 120.300 -0.132 0.000 2.263 24 Y HA -0.100 4.460 4.550 0.016 0.000 0.292 24 Y C 2.586 178.460 175.900 -0.043 0.000 1.130 24 Y CA 0.013 58.022 58.100 -0.151 0.000 1.179 24 Y CB -0.327 37.988 38.460 -0.241 0.000 0.998 24 Y HN 0.227 nan 8.280 nan 0.000 0.532 25 G N 0.611 109.505 108.800 0.157 0.000 2.491 25 G HA2 -0.353 3.615 3.960 0.014 0.000 0.218 25 G HA3 -0.353 3.615 3.960 0.014 0.000 0.218 25 G C 1.859 176.785 174.900 0.043 0.000 1.180 25 G CA 1.294 46.457 45.100 0.104 0.000 0.774 25 G HN 0.449 nan 8.290 nan 0.000 0.562 26 A N 0.524 123.372 122.820 0.046 0.000 1.877 26 A HA -0.059 4.269 4.320 0.014 0.000 0.216 26 A C 2.191 179.793 177.584 0.031 0.000 1.186 26 A CA 2.113 54.173 52.037 0.038 0.000 0.620 26 A CB -0.582 18.441 19.000 0.037 0.000 0.822 26 A HN 0.510 nan 8.150 nan 0.000 0.443 27 E N -0.174 120.057 120.200 0.053 0.000 2.085 27 E HA -0.174 4.184 4.350 0.014 0.000 0.194 27 E C 2.107 178.702 176.600 -0.008 0.000 0.994 27 E CA 1.155 57.581 56.400 0.044 0.000 0.801 27 E CB -0.262 29.476 29.700 0.065 0.000 0.743 27 E HN 0.550 nan 8.360 nan 0.000 0.453 28 A N 0.764 123.576 122.820 -0.013 0.000 1.933 28 A HA -0.136 4.193 4.320 0.014 0.000 0.218 28 A C 2.168 179.668 177.584 -0.141 0.000 1.175 28 A CA 1.039 53.045 52.037 -0.052 0.000 0.628 28 A CB -0.539 18.456 19.000 -0.008 0.000 0.814 28 A HN 0.295 nan 8.150 nan 0.000 0.444 29 L N -0.912 120.196 121.223 -0.192 0.000 2.056 29 L HA -0.191 4.157 4.340 0.014 0.000 0.207 29 L C 2.656 179.158 176.870 -0.614 0.000 1.078 29 L CA 1.783 56.330 54.840 -0.489 0.000 0.749 29 L CB -0.494 41.372 42.059 -0.321 0.000 0.901 29 L HN 0.575 nan 8.230 nan 0.000 0.433 30 E N 0.499 120.599 120.200 -0.167 0.000 2.058 30 E HA -0.266 4.092 4.350 0.014 0.000 0.194 30 E C 2.355 178.942 176.600 -0.022 0.000 0.997 30 E CA 1.350 57.768 56.400 0.029 0.000 0.801 30 E CB 0.064 29.832 29.700 0.114 0.000 0.746 30 E HN 0.347 nan 8.360 nan 0.000 0.450 31 R N 0.027 120.487 120.500 -0.066 0.000 2.096 31 R HA -0.190 4.158 4.340 0.014 0.000 0.240 31 R C 2.593 178.836 176.300 -0.095 0.000 1.139 31 R CA 2.035 58.089 56.100 -0.077 0.000 0.952 31 R CB -0.434 29.818 30.300 -0.080 0.000 0.854 31 R HN 0.360 nan 8.270 nan 0.000 0.436 32 M N 0.001 119.523 119.600 -0.131 0.000 2.086 32 M HA -0.178 4.311 4.480 0.014 0.000 0.261 32 M C 1.470 177.777 176.300 0.011 0.000 1.067 32 M CA 1.777 57.054 55.300 -0.038 0.000 1.116 32 M CB -0.039 32.459 32.600 -0.170 0.000 1.348 32 M HN 0.035 nan 8.290 nan 0.000 0.407 33 F N 0.473 120.459 119.950 0.060 0.000 2.216 33 F HA -0.155 4.381 4.527 0.016 0.000 0.300 33 F C 2.079 177.891 175.800 0.019 0.000 1.085 33 F CA 1.140 59.168 58.000 0.046 0.000 1.326 33 F CB -0.960 38.042 39.000 0.004 0.000 1.027 33 F HN 0.167 nan 8.300 nan 0.000 0.497 34 L N -1.705 119.602 121.223 0.140 0.000 2.168 34 L HA -0.083 4.265 4.340 0.014 0.000 0.203 34 L C 2.418 179.233 176.870 -0.091 0.000 1.078 34 L CA 0.796 55.657 54.840 0.034 0.000 0.780 34 L CB -0.667 41.394 42.059 0.004 0.000 0.939 34 L HN -0.033 nan 8.230 nan 0.000 0.451 35 S N -0.546 115.002 115.700 -0.254 0.000 2.383 35 S HA -0.009 4.469 4.470 0.014 0.000 0.227 35 S C 0.399 174.540 174.600 -0.764 0.000 1.026 35 S CA 1.073 58.882 58.200 -0.651 0.000 0.981 35 S CB -0.017 62.514 63.200 -1.114 0.000 0.818 35 S HN 0.228 nan 8.310 nan 0.000 0.472 36 F N 0.133 120.140 119.950 0.094 0.000 2.769 36 F HA 0.365 4.898 4.527 0.009 0.000 0.358 36 F C -2.366 173.520 175.800 0.144 0.000 1.285 36 F CA -1.962 56.099 58.000 0.102 0.000 1.199 36 F CB 1.439 40.494 39.000 0.092 0.000 1.558 36 F HN -0.065 nan 8.300 nan 0.000 0.583 37 P HA -0.178 nan 4.420 nan 0.000 0.219 37 P C 1.810 179.238 177.300 0.213 0.000 1.146 37 P CA 1.682 64.901 63.100 0.198 0.000 0.808 37 P CB -0.043 31.729 31.700 0.120 0.000 0.779 38 T N -3.809 110.873 114.554 0.213 0.000 2.929 38 T HA -0.165 4.194 4.350 0.014 0.000 0.271 38 T C 1.667 176.513 174.700 0.244 0.000 1.085 38 T CA 1.862 64.068 62.100 0.176 0.000 1.125 38 T CB -1.801 67.159 68.868 0.153 0.000 0.874 38 T HN 0.228 nan 8.240 nan 0.000 0.494 39 T N -0.022 114.748 114.554 0.360 0.000 3.007 39 T HA 0.055 4.414 4.350 0.014 0.000 0.270 39 T C 1.736 176.805 174.700 0.615 0.000 1.107 39 T CA 0.573 62.984 62.100 0.519 0.000 1.118 39 T CB -0.465 68.699 68.868 0.494 0.000 0.889 39 T HN 0.451 nan 8.240 nan 0.000 0.506 40 K N 1.353 121.996 120.400 0.405 0.000 2.362 40 K HA -0.045 4.283 4.320 0.014 0.000 0.200 40 K C 2.496 179.189 176.600 0.155 0.000 1.046 40 K CA 1.472 57.885 56.287 0.210 0.000 0.952 40 K CB -0.393 32.128 32.500 0.035 0.000 0.753 40 K HN 0.684 nan 8.250 nan 0.000 0.466 41 T N -1.846 112.742 114.554 0.058 0.000 3.007 41 T HA -0.135 4.223 4.350 0.014 0.000 0.270 41 T C 1.434 175.945 174.700 -0.315 0.000 1.107 41 T CA 0.806 62.805 62.100 -0.168 0.000 1.118 41 T CB -0.292 68.390 68.868 -0.310 0.000 0.889 41 T HN 0.169 nan 8.240 nan 0.000 0.506 42 Y N 0.093 120.411 120.300 0.029 0.000 2.511 42 Y HA 0.401 4.959 4.550 0.013 0.000 0.279 42 Y C 0.481 176.045 175.900 -0.560 0.000 1.157 42 Y CA -0.774 57.173 58.100 -0.255 0.000 1.300 42 Y CB -0.041 38.226 38.460 -0.321 0.000 1.052 42 Y HN 0.255 nan 8.280 nan 0.000 0.529 43 F N 0.130 120.042 119.950 -0.063 0.000 2.761 43 F HA 0.335 4.870 4.527 0.014 0.000 0.367 43 F C -1.781 173.889 175.800 -0.218 0.000 1.386 43 F CA -2.018 55.783 58.000 -0.331 0.000 1.177 43 F CB 0.577 39.219 39.000 -0.596 0.000 1.092 43 F HN -0.113 nan 8.300 nan 0.000 0.517 44 P HA -0.163 nan 4.420 nan 0.000 0.229 44 P C 1.291 178.677 177.300 0.142 0.000 1.160 44 P CA 1.468 64.616 63.100 0.081 0.000 0.777 44 P CB -0.144 31.585 31.700 0.049 0.000 0.814 45 H N -1.994 117.097 119.070 0.035 0.000 2.547 45 H HA 0.164 4.729 4.556 0.014 0.000 0.272 45 H C 0.444 175.971 175.328 0.332 0.000 0.989 45 H CA -0.352 55.774 56.048 0.129 0.000 1.214 45 H CB -1.175 28.648 29.762 0.103 0.000 1.389 45 H HN 0.143 nan 8.280 nan 0.000 0.577 46 F N 1.734 121.512 119.950 -0.287 0.000 2.397 46 F HA 0.153 4.688 4.527 0.014 0.000 0.331 46 F C 0.742 176.462 175.800 -0.133 0.000 1.090 46 F CA -1.342 56.529 58.000 -0.216 0.000 1.065 46 F CB 1.366 40.217 39.000 -0.250 0.000 1.184 46 F HN -0.012 nan 8.300 nan 0.000 0.499 47 D N 3.768 124.181 120.400 0.021 0.000 2.339 47 D HA 0.102 4.750 4.640 0.014 0.000 0.256 47 D C 0.266 176.544 176.300 -0.037 0.000 1.214 47 D CA 0.227 54.215 54.000 -0.019 0.000 0.877 47 D CB 0.870 41.643 40.800 -0.046 0.000 1.111 47 D HN 0.483 nan 8.370 nan 0.000 0.478 48 L N 2.884 124.074 121.223 -0.055 0.000 2.653 48 L HA 0.059 4.408 4.340 0.014 0.000 0.231 48 L C 1.104 177.966 176.870 -0.014 0.000 1.153 48 L CA -0.286 54.492 54.840 -0.103 0.000 0.933 48 L CB -0.207 41.666 42.059 -0.311 0.000 1.175 48 L HN 0.298 nan 8.230 nan 0.000 0.473 49 S N -1.873 113.829 115.700 0.004 0.000 2.584 49 S HA 0.014 4.492 4.470 0.014 0.000 0.270 49 S C 0.119 174.764 174.600 0.076 0.000 1.346 49 S CA -0.514 57.714 58.200 0.047 0.000 1.018 49 S CB 0.465 63.686 63.200 0.036 0.000 0.899 49 S HN 0.326 nan 8.310 nan 0.000 0.542 50 H N 0.814 119.899 119.070 0.025 0.000 3.167 50 H HA 0.337 4.901 4.556 0.014 0.000 0.306 50 H C 1.578 176.917 175.328 0.018 0.000 0.965 50 H CA 1.748 57.813 56.048 0.029 0.000 1.408 50 H CB -0.423 29.351 29.762 0.020 0.000 1.406 50 H HN 1.211 nan 8.280 nan 0.000 0.576 51 G N 2.958 111.480 108.800 -0.463 0.000 2.175 51 G HA2 -0.307 3.661 3.960 0.014 0.000 0.244 51 G HA3 -0.307 3.661 3.960 0.014 0.000 0.244 51 G C 0.463 175.269 174.900 -0.158 0.000 0.982 51 G CA 0.285 45.173 45.100 -0.353 0.000 0.641 51 G HN 0.926 nan 8.290 nan 0.000 0.527 52 S N 0.669 116.304 115.700 -0.108 0.000 2.544 52 S HA 0.504 4.982 4.470 0.014 0.000 0.290 52 S C 1.903 176.441 174.600 -0.103 0.000 1.276 52 S CA 0.768 58.913 58.200 -0.092 0.000 1.075 52 S CB 0.880 64.029 63.200 -0.084 0.000 0.849 52 S HN 1.685 nan 8.310 nan 0.000 0.494 53 A N 4.742 127.498 122.820 -0.108 0.000 2.019 53 A HA -0.127 4.201 4.320 0.014 0.000 0.219 53 A C 2.098 179.590 177.584 -0.153 0.000 1.164 53 A CA 1.651 53.627 52.037 -0.102 0.000 0.644 53 A CB -0.517 18.433 19.000 -0.083 0.000 0.805 53 A HN 0.952 nan 8.150 nan 0.000 0.449 54 Q N -0.682 118.947 119.800 -0.284 0.000 2.079 54 Q HA -0.076 4.272 4.340 0.014 0.000 0.200 54 Q C 2.049 177.842 176.000 -0.346 0.000 0.974 54 Q CA 1.510 56.977 55.803 -0.559 0.000 0.840 54 Q CB -0.281 27.719 28.738 -1.231 0.000 0.898 54 Q HN 0.490 nan 8.270 nan 0.000 0.430 55 V N 1.266 121.097 119.914 -0.139 0.000 2.427 55 V HA -0.252 3.876 4.120 0.014 0.000 0.248 55 V C 1.969 178.131 176.094 0.114 0.000 1.051 55 V CA 1.714 64.097 62.300 0.137 0.000 1.048 55 V CB -0.398 31.523 31.823 0.162 0.000 0.666 55 V HN 0.282 nan 8.190 nan 0.000 0.456 56 K N 0.317 120.732 120.400 0.025 0.000 2.025 56 K HA -0.074 4.254 4.320 0.014 0.000 0.207 56 K C 2.297 178.925 176.600 0.047 0.000 1.049 56 K CA 1.433 57.732 56.287 0.021 0.000 0.933 56 K CB -0.641 31.849 32.500 -0.016 0.000 0.714 56 K HN 0.536 nan 8.250 nan 0.000 0.438 57 G N 0.448 109.276 108.800 0.046 0.000 2.418 57 G HA2 -0.299 3.669 3.960 0.014 0.000 0.217 57 G HA3 -0.299 3.669 3.960 0.014 0.000 0.217 57 G C 1.348 176.357 174.900 0.181 0.000 1.158 57 G CA 1.166 46.316 45.100 0.082 0.000 0.771 57 G HN 0.333 nan 8.290 nan 0.000 0.545 58 H N 0.881 120.045 119.070 0.156 0.000 2.389 58 H HA 0.042 4.607 4.556 0.014 0.000 0.299 58 H C 2.647 178.091 175.328 0.192 0.000 1.081 58 H CA 1.695 57.898 56.048 0.258 0.000 1.345 58 H CB -0.634 29.404 29.762 0.460 0.000 1.393 58 H HN 0.202 nan 8.280 nan 0.000 0.520 59 G N 0.454 109.279 108.800 0.041 0.000 2.422 59 G HA2 -0.330 3.639 3.960 0.014 0.000 0.218 59 G HA3 -0.330 3.639 3.960 0.014 0.000 0.218 59 G C 1.744 176.647 174.900 0.004 0.000 1.146 59 G CA 0.900 45.980 45.100 -0.032 0.000 0.769 59 G HN 0.526 nan 8.290 nan 0.000 0.547 60 K N 0.622 121.044 120.400 0.036 0.000 2.057 60 K HA -0.031 4.298 4.320 0.014 0.000 0.206 60 K C 2.367 179.007 176.600 0.066 0.000 1.050 60 K CA 1.328 57.643 56.287 0.047 0.000 0.935 60 K CB -0.182 32.342 32.500 0.040 0.000 0.715 60 K HN 0.234 nan 8.250 nan 0.000 0.439 61 K N 0.353 120.798 120.400 0.075 0.000 2.025 61 K HA -0.079 4.249 4.320 0.014 0.000 0.207 61 K C 2.069 178.714 176.600 0.075 0.000 1.049 61 K CA 1.394 57.741 56.287 0.100 0.000 0.933 61 K CB -0.120 32.483 32.500 0.172 0.000 0.714 61 K HN -0.041 nan 8.250 nan 0.000 0.438 62 V N 1.624 121.531 119.914 -0.012 0.000 2.255 62 V HA -0.309 3.819 4.120 0.014 0.000 0.247 62 V C 2.385 178.534 176.094 0.091 0.000 1.051 62 V CA 2.182 64.481 62.300 -0.003 0.000 1.018 62 V CB -0.742 31.011 31.823 -0.118 0.000 0.641 62 V HN 0.402 nan 8.190 nan 0.000 0.445 63 A N -0.074 122.831 122.820 0.141 0.000 1.908 63 A HA -0.274 4.054 4.320 0.014 0.000 0.218 63 A C 1.953 179.719 177.584 0.304 0.000 1.181 63 A CA 2.145 54.364 52.037 0.305 0.000 0.627 63 A CB -0.684 18.480 19.000 0.272 0.000 0.818 63 A HN 0.585 nan 8.150 nan 0.000 0.445 64 D N 0.116 120.629 120.400 0.188 0.000 2.178 64 D HA -0.030 4.618 4.640 0.014 0.000 0.201 64 D C 2.170 178.550 176.300 0.133 0.000 0.980 64 D CA 1.384 55.482 54.000 0.163 0.000 0.842 64 D CB -0.471 40.398 40.800 0.116 0.000 0.948 64 D HN 0.452 nan 8.370 nan 0.000 0.472 65 A N 0.774 123.658 122.820 0.106 0.000 1.902 65 A HA -0.119 4.210 4.320 0.014 0.000 0.217 65 A C 2.366 179.972 177.584 0.037 0.000 1.181 65 A CA 0.902 52.982 52.037 0.072 0.000 0.623 65 A CB -0.766 18.278 19.000 0.073 0.000 0.818 65 A HN 0.202 nan 8.150 nan 0.000 0.443 66 L N -0.913 120.316 121.223 0.011 0.000 2.093 66 L HA -0.140 4.209 4.340 0.014 0.000 0.208 66 L C 2.748 179.476 176.870 -0.238 0.000 1.085 66 L CA 1.642 56.391 54.840 -0.151 0.000 0.755 66 L CB -0.856 40.986 42.059 -0.361 0.000 0.904 66 L HN 0.325 nan 8.230 nan 0.000 0.435 67 T N -0.627 113.940 114.554 0.022 0.000 2.746 67 T HA -0.183 4.175 4.350 0.014 0.000 0.267 67 T C 1.712 176.476 174.700 0.106 0.000 1.039 67 T CA 1.731 63.937 62.100 0.175 0.000 1.142 67 T CB -0.281 68.828 68.868 0.402 0.000 0.866 67 T HN 0.282 nan 8.240 nan 0.000 0.444 68 N N 1.279 120.050 118.700 0.119 0.000 2.188 68 N HA -0.017 4.731 4.740 0.014 0.000 0.184 68 N C 1.885 177.504 175.510 0.182 0.000 1.018 68 N CA 1.414 54.558 53.050 0.157 0.000 0.858 68 N CB -0.408 38.132 38.487 0.088 0.000 0.989 68 N HN 0.346 nan 8.380 nan 0.000 0.426 69 A N -0.002 122.879 122.820 0.103 0.000 1.877 69 A HA -0.074 4.254 4.320 0.014 0.000 0.216 69 A C 2.409 180.112 177.584 0.198 0.000 1.186 69 A CA 1.683 53.807 52.037 0.146 0.000 0.620 69 A CB -0.969 18.098 19.000 0.112 0.000 0.822 69 A HN 0.167 nan 8.150 nan 0.000 0.443 70 V N -0.120 119.831 119.914 0.061 0.000 2.332 70 V HA -0.260 3.869 4.120 0.014 0.000 0.248 70 V C 2.962 179.048 176.094 -0.013 0.000 1.055 70 V CA 1.976 64.211 62.300 -0.108 0.000 1.038 70 V CB -1.168 30.458 31.823 -0.328 0.000 0.651 70 V HN 0.611 nan 8.190 nan 0.000 0.450 71 A N -1.152 121.694 122.820 0.045 0.000 2.119 71 A HA -0.124 4.205 4.320 0.014 0.000 0.217 71 A C 1.332 178.797 177.584 -0.199 0.000 1.153 71 A CA 1.190 53.203 52.037 -0.040 0.000 0.692 71 A CB -0.506 18.489 19.000 -0.007 0.000 0.799 71 A HN 0.747 nan 8.150 nan 0.000 0.458 72 H N -2.102 116.983 119.070 0.026 0.000 2.587 72 H HA 0.297 4.861 4.556 0.013 0.000 0.245 72 H C 0.985 176.336 175.328 0.037 0.000 1.238 72 H CA -0.051 56.014 56.048 0.027 0.000 0.963 72 H CB 0.437 30.215 29.762 0.026 0.000 1.904 72 H HN 0.087 nan 8.280 nan 0.000 0.584 73 V N 0.223 120.201 119.914 0.107 0.000 2.594 73 V HA -0.216 3.912 4.120 0.014 0.000 0.253 73 V C 1.088 177.234 176.094 0.086 0.000 1.069 73 V CA 2.092 64.460 62.300 0.112 0.000 1.082 73 V CB 0.080 31.942 31.823 0.065 0.000 0.680 73 V HN 0.550 nan 8.190 nan 0.000 0.469 74 D N -0.474 119.963 120.400 0.062 0.000 2.363 74 D HA -0.002 4.647 4.640 0.014 0.000 0.220 74 D C 0.773 177.106 176.300 0.056 0.000 0.994 74 D CA 0.767 54.796 54.000 0.047 0.000 0.890 74 D CB 0.100 40.918 40.800 0.030 0.000 0.906 74 D HN 0.446 nan 8.370 nan 0.000 0.530 75 D N -0.594 119.857 120.400 0.085 0.000 2.940 75 D HA 0.169 4.817 4.640 0.014 0.000 0.366 75 D C 1.418 177.757 176.300 0.065 0.000 1.446 75 D CA -0.096 53.951 54.000 0.079 0.000 0.780 75 D CB 0.226 41.094 40.800 0.114 0.000 1.206 75 D HN -0.047 nan 8.370 nan 0.000 0.454 76 M N -0.100 119.528 119.600 0.048 0.000 2.117 76 M HA -0.039 4.449 4.480 0.014 0.000 0.262 76 M C -0.779 175.508 176.300 -0.021 0.000 1.065 76 M CA 1.572 56.883 55.300 0.018 0.000 1.114 76 M CB -1.183 31.419 32.600 0.004 0.000 1.361 76 M HN -0.010 nan 8.290 nan 0.000 0.408 77 P HA -0.192 nan 4.420 nan 0.000 0.217 77 P C 0.649 177.933 177.300 -0.028 0.000 1.158 77 P CA 1.564 64.645 63.100 -0.032 0.000 0.887 77 P CB -0.297 31.390 31.700 -0.023 0.000 0.792 78 N N -0.899 117.788 118.700 -0.022 0.000 2.062 78 N HA -0.117 4.631 4.740 0.014 0.000 0.191 78 N C 1.840 177.314 175.510 -0.061 0.000 1.042 78 N CA 1.010 54.042 53.050 -0.029 0.000 0.845 78 N CB -0.573 37.903 38.487 -0.019 0.000 1.024 78 N HN 0.014 nan 8.380 nan 0.000 0.424 79 A N 1.468 124.227 122.820 -0.102 0.000 1.958 79 A HA -0.132 4.196 4.320 0.014 0.000 0.221 79 A C 1.853 179.380 177.584 -0.095 0.000 1.178 79 A CA 1.369 53.297 52.037 -0.182 0.000 0.642 79 A CB -0.625 18.217 19.000 -0.263 0.000 0.816 79 A HN 0.245 nan 8.150 nan 0.000 0.453 80 L N -0.752 120.437 121.223 -0.056 0.000 2.653 80 L HA 0.116 4.464 4.340 0.014 0.000 0.231 80 L C 2.200 179.066 176.870 -0.006 0.000 1.153 80 L CA 0.402 55.224 54.840 -0.030 0.000 0.933 80 L CB 0.087 42.116 42.059 -0.049 0.000 1.175 80 L HN 0.413 nan 8.230 nan 0.000 0.473 81 S N 0.648 116.342 115.700 -0.009 0.000 2.368 81 S HA -0.147 4.331 4.470 0.014 0.000 0.224 81 S C 2.193 176.813 174.600 0.034 0.000 1.029 81 S CA 1.463 59.668 58.200 0.008 0.000 0.988 81 S CB 0.163 63.366 63.200 0.004 0.000 0.838 81 S HN 0.509 nan 8.310 nan 0.000 0.462 82 A N 1.100 123.942 122.820 0.036 0.000 1.930 82 A HA 0.081 4.409 4.320 0.014 0.000 0.217 82 A C 2.022 179.657 177.584 0.085 0.000 1.175 82 A CA 1.122 53.191 52.037 0.053 0.000 0.627 82 A CB -0.626 18.400 19.000 0.043 0.000 0.815 82 A HN 0.506 nan 8.150 nan 0.000 0.443 83 L N 0.724 122.010 121.223 0.104 0.000 2.156 83 L HA -0.085 4.263 4.340 0.014 0.000 0.208 83 L C 2.869 179.897 176.870 0.263 0.000 1.095 83 L CA 2.278 57.242 54.840 0.206 0.000 0.770 83 L CB -0.956 41.217 42.059 0.191 0.000 0.914 83 L HN 0.578 nan 8.230 nan 0.000 0.439 84 S N -1.522 114.248 115.700 0.117 0.000 2.402 84 S HA -0.139 4.340 4.470 0.014 0.000 0.229 84 S C 1.594 176.225 174.600 0.053 0.000 1.021 84 S CA 0.940 59.188 58.200 0.080 0.000 0.974 84 S CB -0.418 62.782 63.200 -0.001 0.000 0.800 84 S HN 0.375 nan 8.310 nan 0.000 0.484 85 D N 1.793 122.229 120.400 0.060 0.000 2.097 85 D HA -0.031 4.617 4.640 0.014 0.000 0.195 85 D C 1.893 178.212 176.300 0.032 0.000 0.989 85 D CA 0.843 54.888 54.000 0.074 0.000 0.827 85 D CB -0.585 40.310 40.800 0.159 0.000 0.966 85 D HN 0.345 nan 8.370 nan 0.000 0.456 86 L N 0.476 121.734 121.223 0.058 0.000 2.046 86 L HA -0.163 4.185 4.340 0.014 0.000 0.208 86 L C 1.937 178.754 176.870 -0.088 0.000 1.077 86 L CA 1.929 56.761 54.840 -0.012 0.000 0.747 86 L CB -0.551 41.489 42.059 -0.032 0.000 0.896 86 L HN 0.036 nan 8.230 nan 0.000 0.432 87 H N -0.957 118.120 119.070 0.011 0.000 2.395 87 H HA 0.145 4.709 4.556 0.015 0.000 0.299 87 H C 2.157 177.328 175.328 -0.261 0.000 1.070 87 H CA 1.178 57.254 56.048 0.047 0.000 1.356 87 H CB -0.363 29.596 29.762 0.329 0.000 1.401 87 H HN 0.461 nan 8.280 nan 0.000 0.524 88 A N 0.356 122.973 122.820 -0.338 0.000 1.930 88 A HA -0.155 4.174 4.320 0.014 0.000 0.217 88 A C 1.311 178.442 177.584 -0.755 0.000 1.175 88 A CA 1.687 53.161 52.037 -0.938 0.000 0.627 88 A CB -0.131 18.328 19.000 -0.902 0.000 0.815 88 A HN 0.473 nan 8.150 nan 0.000 0.443 89 H N -2.046 116.904 119.070 -0.200 0.000 3.046 89 H HA 0.234 4.799 4.556 0.015 0.000 0.262 89 H C 1.077 176.336 175.328 -0.115 0.000 1.044 89 H CA 0.609 56.573 56.048 -0.140 0.000 1.209 89 H CB 0.519 30.229 29.762 -0.087 0.000 1.507 89 H HN 0.378 nan 8.280 nan 0.000 0.507 90 K N 0.442 120.823 120.400 -0.032 0.000 2.448 90 K HA 0.240 4.568 4.320 0.014 0.000 0.220 90 K C 2.161 178.708 176.600 -0.088 0.000 1.259 90 K CA -0.075 56.179 56.287 -0.055 0.000 0.810 90 K CB -0.085 32.381 32.500 -0.057 0.000 1.540 90 K HN 0.032 nan 8.250 nan 0.000 0.434 91 L N 1.023 122.169 121.223 -0.128 0.000 2.017 91 L HA 0.011 4.360 4.340 0.014 0.000 0.208 91 L C 0.555 177.405 176.870 -0.034 0.000 1.073 91 L CA 0.876 55.642 54.840 -0.123 0.000 0.745 91 L CB -0.480 41.438 42.059 -0.235 0.000 0.894 91 L HN 0.304 nan 8.230 nan 0.000 0.432 92 R N -0.789 119.674 120.500 -0.063 0.000 3.531 92 R HA -0.131 4.217 4.340 0.014 0.000 0.280 92 R C -0.492 175.906 176.300 0.164 0.000 1.130 92 R CA -0.144 55.920 56.100 -0.059 0.000 0.757 92 R CB -2.095 28.171 30.300 -0.058 0.000 1.218 92 R HN 0.107 nan 8.270 nan 0.000 0.454 93 V N 1.431 121.426 119.914 0.135 0.000 2.493 93 V HA -0.069 4.060 4.120 0.014 0.000 0.292 93 V C 1.030 177.280 176.094 0.261 0.000 1.016 93 V CA 0.455 62.659 62.300 -0.160 0.000 1.097 93 V CB 0.868 32.443 31.823 -0.413 0.000 0.947 93 V HN 0.203 nan 8.190 nan 0.000 0.479 94 D N 6.524 127.075 120.400 0.252 0.000 2.493 94 D HA 0.069 4.718 4.640 0.014 0.000 0.240 94 D C -1.459 174.971 176.300 0.216 0.000 1.142 94 D CA -0.891 53.281 54.000 0.287 0.000 0.872 94 D CB 1.267 42.224 40.800 0.263 0.000 1.173 94 D HN 0.307 nan 8.370 nan 0.000 0.467 95 P HA -0.204 nan 4.420 nan 0.000 0.218 95 P C 1.438 178.820 177.300 0.137 0.000 1.146 95 P CA 0.400 63.533 63.100 0.056 0.000 0.813 95 P CB 0.138 31.721 31.700 -0.196 0.000 0.778 96 V N 0.316 120.275 119.914 0.075 0.000 2.380 96 V HA -0.296 3.832 4.120 0.014 0.000 0.251 96 V C 1.882 177.984 176.094 0.013 0.000 1.063 96 V CA 2.072 64.391 62.300 0.033 0.000 1.055 96 V CB -0.991 30.844 31.823 0.020 0.000 0.657 96 V HN 0.176 nan 8.190 nan 0.000 0.455 97 N N -0.383 118.324 118.700 0.011 0.000 2.289 97 N HA -0.141 4.607 4.740 0.014 0.000 0.184 97 N C 1.672 177.069 175.510 -0.187 0.000 1.016 97 N CA 1.747 54.734 53.050 -0.105 0.000 0.872 97 N CB -0.403 37.981 38.487 -0.173 0.000 0.973 97 N HN 0.579 nan 8.380 nan 0.000 0.433 98 F N 1.842 121.727 119.950 -0.108 0.000 2.269 98 F HA -0.060 4.474 4.527 0.012 0.000 0.301 98 F C 2.299 178.041 175.800 -0.096 0.000 1.082 98 F CA 0.911 58.842 58.000 -0.115 0.000 1.360 98 F CB -0.036 38.864 39.000 -0.167 0.000 1.041 98 F HN -0.037 nan 8.300 nan 0.000 0.512 99 K N 0.279 120.709 120.400 0.050 0.000 2.103 99 K HA -0.056 4.273 4.320 0.014 0.000 0.204 99 K C 1.972 178.541 176.600 -0.053 0.000 1.052 99 K CA 1.032 57.315 56.287 -0.006 0.000 0.945 99 K CB -0.304 32.166 32.500 -0.050 0.000 0.722 99 K HN 0.292 nan 8.250 nan 0.000 0.443 100 L N 0.706 121.835 121.223 -0.157 0.000 2.017 100 L HA -0.184 4.165 4.340 0.014 0.000 0.208 100 L C 2.477 179.350 176.870 0.005 0.000 1.073 100 L CA 0.732 55.419 54.840 -0.254 0.000 0.745 100 L CB -0.576 41.229 42.059 -0.423 0.000 0.894 100 L HN 0.143 nan 8.230 nan 0.000 0.432 101 L N -0.492 120.719 121.223 -0.021 0.000 2.056 101 L HA -0.116 4.232 4.340 0.014 0.000 0.207 101 L C 2.602 179.497 176.870 0.042 0.000 1.078 101 L CA 1.604 56.441 54.840 -0.004 0.000 0.749 101 L CB -0.452 41.561 42.059 -0.077 0.000 0.901 101 L HN 0.071 nan 8.230 nan 0.000 0.433 102 S N -0.983 114.751 115.700 0.057 0.000 2.365 102 S HA -0.321 4.157 4.470 0.014 0.000 0.225 102 S C 1.961 176.639 174.600 0.129 0.000 1.039 102 S CA 1.684 59.934 58.200 0.084 0.000 1.033 102 S CB -0.725 62.520 63.200 0.075 0.000 0.887 102 S HN 0.795 nan 8.310 nan 0.000 0.447 103 H N 0.396 119.502 119.070 0.059 0.000 2.352 103 H HA -0.069 4.493 4.556 0.010 0.000 0.299 103 H C 2.112 177.499 175.328 0.098 0.000 1.097 103 H CA 1.824 57.929 56.048 0.095 0.000 1.311 103 H CB -0.725 29.102 29.762 0.108 0.000 1.377 103 H HN 0.377 nan 8.280 nan 0.000 0.504 104 C N -0.117 119.206 119.300 0.038 0.000 2.435 104 C HA 0.004 4.473 4.460 0.014 0.000 0.279 104 C C 2.915 177.862 174.990 -0.072 0.000 1.321 104 C CA 0.625 59.610 59.018 -0.055 0.000 1.752 104 C CB -1.073 26.693 27.740 0.043 0.000 1.959 104 C HN 0.553 nan 8.230 nan 0.000 0.500 105 L N -0.018 121.204 121.223 -0.002 0.000 2.027 105 L HA -0.138 4.210 4.340 0.014 0.000 0.206 105 L C 2.608 179.491 176.870 0.022 0.000 1.074 105 L CA 1.290 56.159 54.840 0.049 0.000 0.745 105 L CB -0.543 41.587 42.059 0.118 0.000 0.898 105 L HN 0.343 nan 8.230 nan 0.000 0.433 106 L N -0.797 120.436 121.223 0.017 0.000 2.013 106 L HA -0.277 4.071 4.340 0.014 0.000 0.212 106 L C 2.548 179.254 176.870 -0.274 0.000 1.073 106 L CA 1.382 56.209 54.840 -0.020 0.000 0.753 106 L CB -0.489 41.618 42.059 0.080 0.000 0.890 106 L HN 0.123 nan 8.230 nan 0.000 0.432 107 V N -0.604 119.119 119.914 -0.318 0.000 2.287 107 V HA -0.319 3.809 4.120 0.014 0.000 0.248 107 V C 2.525 178.416 176.094 -0.338 0.000 1.053 107 V CA 2.401 64.481 62.300 -0.367 0.000 1.027 107 V CB -0.881 30.730 31.823 -0.354 0.000 0.646 107 V HN 0.511 nan 8.190 nan 0.000 0.447 108 T N 0.651 115.064 114.554 -0.234 0.000 2.652 108 T HA -0.184 4.174 4.350 0.014 0.000 0.267 108 T C 1.883 176.432 174.700 -0.251 0.000 1.039 108 T CA 1.859 63.845 62.100 -0.190 0.000 1.153 108 T CB -0.386 68.417 68.868 -0.109 0.000 0.863 108 T HN 0.309 nan 8.240 nan 0.000 0.428 109 L N 0.971 122.051 121.223 -0.238 0.000 1.989 109 L HA -0.160 4.188 4.340 0.014 0.000 0.211 109 L C 3.105 179.675 176.870 -0.501 0.000 1.071 109 L CA 1.478 56.175 54.840 -0.239 0.000 0.749 109 L CB -0.890 41.151 42.059 -0.029 0.000 0.890 109 L HN 0.241 nan 8.230 nan 0.000 0.431 110 A N 0.177 122.385 122.820 -1.020 0.000 1.903 110 A HA -0.289 4.039 4.320 0.014 0.000 0.219 110 A C 2.419 179.671 177.584 -0.554 0.000 1.191 110 A CA 2.240 53.517 52.037 -1.265 0.000 0.638 110 A CB -0.933 17.277 19.000 -1.317 0.000 0.823 110 A HN 0.456 nan 8.150 nan 0.000 0.451 111 A N -2.663 119.877 122.820 -0.467 0.000 2.209 111 A HA -0.041 4.287 4.320 0.014 0.000 0.212 111 A C 1.700 178.931 177.584 -0.588 0.000 1.158 111 A CA 1.275 53.041 52.037 -0.453 0.000 0.742 111 A CB -0.525 18.200 19.000 -0.458 0.000 0.790 111 A HN 0.708 nan 8.150 nan 0.000 0.472 112 H N -2.005 116.835 119.070 -0.382 0.000 3.170 112 H HA 0.335 4.899 4.556 0.014 0.000 0.264 112 H C -0.366 174.855 175.328 -0.178 0.000 1.113 112 H CA 0.042 55.883 56.048 -0.345 0.000 1.194 112 H CB 0.602 29.967 29.762 -0.661 0.000 1.553 112 H HN 0.284 nan 8.280 nan 0.000 0.538 113 L N 3.359 124.549 121.223 -0.055 0.000 2.679 113 L HA 0.203 4.551 4.340 0.014 0.000 0.238 113 L C -1.613 175.287 176.870 0.049 0.000 1.330 113 L CA -1.284 53.574 54.840 0.031 0.000 0.935 113 L CB 1.512 43.625 42.059 0.090 0.000 1.243 113 L HN -0.048 nan 8.230 nan 0.000 0.484 114 P HA -0.187 nan 4.420 nan 0.000 0.216 114 P C 1.373 178.713 177.300 0.066 0.000 1.153 114 P CA 1.389 64.507 63.100 0.029 0.000 0.848 114 P CB 0.559 32.257 31.700 -0.004 0.000 0.787 115 A N 0.383 123.239 122.820 0.059 0.000 1.872 115 A HA -0.144 4.184 4.320 0.014 0.000 0.214 115 A C 2.095 179.730 177.584 0.085 0.000 1.187 115 A CA 1.562 53.636 52.037 0.062 0.000 0.614 115 A CB -1.091 17.936 19.000 0.045 0.000 0.826 115 A HN 0.112 nan 8.150 nan 0.000 0.442 116 E N -1.078 119.186 120.200 0.107 0.000 2.285 116 E HA 0.028 4.386 4.350 0.014 0.000 0.194 116 E C 0.408 177.115 176.600 0.178 0.000 0.997 116 E CA 0.164 56.637 56.400 0.123 0.000 0.845 116 E CB -0.238 29.536 29.700 0.125 0.000 0.782 116 E HN 0.510 nan 8.360 nan 0.000 0.491 117 F N 2.734 122.704 119.950 0.033 0.000 2.705 117 F HA 0.079 4.612 4.527 0.010 0.000 0.355 117 F C 0.387 176.224 175.800 0.062 0.000 1.172 117 F CA -0.438 57.586 58.000 0.040 0.000 1.332 117 F CB -0.825 38.175 39.000 -0.000 0.000 1.621 117 F HN -0.187 nan 8.300 nan 0.000 0.605 118 T N 0.001 114.527 114.554 -0.047 0.000 2.788 118 T HA 0.223 4.582 4.350 0.014 0.000 0.287 118 T C -1.464 173.137 174.700 -0.165 0.000 1.007 118 T CA -1.512 60.549 62.100 -0.065 0.000 1.005 118 T CB 1.170 70.019 68.868 -0.032 0.000 1.012 118 T HN 0.068 nan 8.240 nan 0.000 0.530 119 P HA -0.103 nan 4.420 nan 0.000 0.215 119 P C 1.721 178.922 177.300 -0.165 0.000 1.157 119 P CA 1.772 64.788 63.100 -0.140 0.000 0.874 119 P CB -0.332 31.314 31.700 -0.089 0.000 0.790 120 A N -0.835 121.920 122.820 -0.109 0.000 1.877 120 A HA -0.170 4.159 4.320 0.014 0.000 0.216 120 A C 2.367 179.903 177.584 -0.081 0.000 1.186 120 A CA 1.882 53.867 52.037 -0.085 0.000 0.620 120 A CB -1.686 17.284 19.000 -0.051 0.000 0.822 120 A HN 0.031 nan 8.150 nan 0.000 0.443 121 V N -0.293 119.569 119.914 -0.088 0.000 2.343 121 V HA -0.304 3.825 4.120 0.014 0.000 0.247 121 V C 2.442 178.485 176.094 -0.085 0.000 1.051 121 V CA 2.298 64.563 62.300 -0.058 0.000 1.036 121 V CB -1.034 30.774 31.823 -0.024 0.000 0.654 121 V HN 0.874 nan 8.190 nan 0.000 0.451 122 H N 0.202 118.976 119.070 -0.493 0.000 2.352 122 H HA -0.212 4.352 4.556 0.014 0.000 0.299 122 H C 2.236 177.463 175.328 -0.168 0.000 1.097 122 H CA 1.504 57.189 56.048 -0.605 0.000 1.311 122 H CB 0.087 29.216 29.762 -1.054 0.000 1.377 122 H HN 0.424 nan 8.280 nan 0.000 0.504 123 A N 0.290 123.038 122.820 -0.119 0.000 1.883 123 A HA -0.182 4.147 4.320 0.014 0.000 0.217 123 A C 2.622 180.218 177.584 0.021 0.000 1.186 123 A CA 1.879 53.861 52.037 -0.090 0.000 0.624 123 A CB -0.829 18.098 19.000 -0.123 0.000 0.822 123 A HN 0.521 nan 8.150 nan 0.000 0.444 124 S N -0.160 115.559 115.700 0.030 0.000 2.368 124 S HA -0.073 4.406 4.470 0.014 0.000 0.224 124 S C 1.836 176.521 174.600 0.140 0.000 1.029 124 S CA 1.396 59.636 58.200 0.066 0.000 0.988 124 S CB -0.454 62.768 63.200 0.038 0.000 0.838 124 S HN 0.484 nan 8.310 nan 0.000 0.462 125 L N 1.155 122.482 121.223 0.173 0.000 2.046 125 L HA -0.160 4.188 4.340 0.014 0.000 0.208 125 L C 2.428 179.472 176.870 0.290 0.000 1.077 125 L CA 1.444 56.446 54.840 0.270 0.000 0.747 125 L CB -0.554 41.694 42.059 0.316 0.000 0.896 125 L HN 0.239 nan 8.230 nan 0.000 0.432 126 D N 0.159 120.709 120.400 0.250 0.000 2.117 126 D HA -0.195 4.454 4.640 0.014 0.000 0.197 126 D C 2.178 178.556 176.300 0.130 0.000 0.987 126 D CA 1.338 55.460 54.000 0.203 0.000 0.829 126 D CB 0.133 41.057 40.800 0.206 0.000 0.961 126 D HN 0.082 nan 8.370 nan 0.000 0.460 127 K N -0.897 119.573 120.400 0.117 0.000 2.063 127 K HA -0.160 4.168 4.320 0.014 0.000 0.208 127 K C 2.101 178.754 176.600 0.088 0.000 1.048 127 K CA 1.138 57.473 56.287 0.080 0.000 0.928 127 K CB -0.353 32.190 32.500 0.072 0.000 0.713 127 K HN 0.234 nan 8.250 nan 0.000 0.442 128 F N 1.538 121.493 119.950 0.008 0.000 2.146 128 F HA -0.099 4.434 4.527 0.011 0.000 0.298 128 F C 1.665 177.448 175.800 -0.029 0.000 1.096 128 F CA 1.152 59.142 58.000 -0.017 0.000 1.275 128 F CB -0.189 38.799 39.000 -0.020 0.000 1.008 128 F HN -0.126 nan 8.300 nan 0.000 0.480 129 L N 0.237 121.360 121.223 -0.167 0.000 2.093 129 L HA -0.136 4.213 4.340 0.014 0.000 0.208 129 L C 2.841 179.598 176.870 -0.187 0.000 1.085 129 L CA 1.035 55.733 54.840 -0.237 0.000 0.755 129 L CB -1.255 40.806 42.059 0.003 0.000 0.904 129 L HN 0.272 nan 8.230 nan 0.000 0.435 130 A N -0.846 121.914 122.820 -0.101 0.000 1.940 130 A HA -0.240 4.088 4.320 0.014 0.000 0.219 130 A C 2.562 180.051 177.584 -0.158 0.000 1.176 130 A CA 2.175 54.154 52.037 -0.096 0.000 0.631 130 A CB -0.597 18.374 19.000 -0.048 0.000 0.814 130 A HN 0.369 nan 8.150 nan 0.000 0.446 131 S N -0.931 114.654 115.700 -0.191 0.000 2.371 131 S HA -0.084 4.395 4.470 0.014 0.000 0.224 131 S C 1.912 176.346 174.600 -0.276 0.000 1.029 131 S CA 1.321 59.401 58.200 -0.200 0.000 0.978 131 S CB -0.434 62.674 63.200 -0.155 0.000 0.833 131 S HN 0.273 nan 8.310 nan 0.000 0.466 132 V N 1.602 121.266 119.914 -0.418 0.000 2.332 132 V HA -0.145 3.983 4.120 0.014 0.000 0.248 132 V C 2.667 178.573 176.094 -0.313 0.000 1.055 132 V CA 2.231 64.290 62.300 -0.402 0.000 1.038 132 V CB -0.997 30.493 31.823 -0.556 0.000 0.651 132 V HN 0.484 nan 8.190 nan 0.000 0.450 133 S N -0.559 114.970 115.700 -0.284 0.000 2.359 133 S HA -0.231 4.247 4.470 0.014 0.000 0.224 133 S C 2.083 176.394 174.600 -0.481 0.000 1.035 133 S CA 2.053 60.046 58.200 -0.344 0.000 1.018 133 S CB -0.478 62.610 63.200 -0.186 0.000 0.876 133 S HN 0.687 nan 8.310 nan 0.000 0.448 134 T N 2.081 116.438 114.554 -0.329 0.000 2.684 134 T HA -0.093 4.266 4.350 0.014 0.000 0.267 134 T C 1.920 176.446 174.700 -0.289 0.000 1.036 134 T CA 1.418 63.343 62.100 -0.291 0.000 1.148 134 T CB -0.480 68.271 68.868 -0.194 0.000 0.863 134 T HN 0.181 nan 8.240 nan 0.000 0.436 135 V N 1.389 121.153 119.914 -0.250 0.000 2.343 135 V HA -0.102 4.027 4.120 0.014 0.000 0.247 135 V C 2.440 178.395 176.094 -0.232 0.000 1.051 135 V CA 1.418 63.600 62.300 -0.197 0.000 1.036 135 V CB -0.600 31.127 31.823 -0.160 0.000 0.654 135 V HN 0.458 nan 8.190 nan 0.000 0.451 136 L N 0.507 121.521 121.223 -0.348 0.000 2.275 136 L HA -0.096 4.253 4.340 0.014 0.000 0.215 136 L C 2.261 178.865 176.870 -0.444 0.000 1.119 136 L CA 1.839 56.441 54.840 -0.396 0.000 0.790 136 L CB -0.625 41.118 42.059 -0.527 0.000 0.919 136 L HN 0.591 nan 8.230 nan 0.000 0.443 137 T N -5.483 108.704 114.554 -0.611 0.000 3.054 137 T HA 0.030 4.388 4.350 0.014 0.000 0.255 137 T C 1.666 176.209 174.700 -0.262 0.000 1.035 137 T CA 0.395 62.085 62.100 -0.683 0.000 0.941 137 T CB 0.121 68.339 68.868 -1.083 0.000 1.026 137 T HN 0.282 nan 8.240 nan 0.000 0.533 138 S N 1.518 117.117 115.700 -0.167 0.000 2.515 138 S HA 0.075 4.553 4.470 0.014 0.000 0.231 138 S C 1.445 176.040 174.600 -0.008 0.000 0.987 138 S CA 0.160 58.305 58.200 -0.093 0.000 0.936 138 S CB -0.405 62.741 63.200 -0.090 0.000 0.766 138 S HN 0.533 nan 8.310 nan 0.000 0.528 139 K N -0.366 120.059 120.400 0.041 0.000 2.399 139 K HA 0.325 4.653 4.320 0.014 0.000 0.204 139 K C 0.395 177.023 176.600 0.046 0.000 1.023 139 K CA -0.215 56.095 56.287 0.038 0.000 1.127 139 K CB -0.012 32.486 32.500 -0.003 0.000 0.856 139 K HN 0.395 nan 8.250 nan 0.000 0.514 140 Y N 1.685 121.914 120.300 -0.118 0.000 2.293 140 Y HA -0.155 4.404 4.550 0.016 0.000 0.291 140 Y C 1.120 177.007 175.900 -0.022 0.000 1.137 140 Y CA 0.639 58.684 58.100 -0.092 0.000 1.202 140 Y CB 0.390 38.803 38.460 -0.078 0.000 0.990 140 Y HN 0.098 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.582 120.500 0.137 0.000 2.786 141 R HA 0.000 4.348 4.340 0.014 0.000 0.208 141 R CA 0.000 56.154 56.100 0.091 0.000 0.921 141 R CB 0.000 30.348 30.300 0.080 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535