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 2cmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLLSGIVQQ QNNLLRAIEA QQHLLQLTVW GIKQLQARIL AGXXXXXXTW DATA SEQUENCE MEWDREINNY TSLIHSLIEE SQNQQEKNEQ ELLEXXXXGQ LLSGIVQQQN DATA SEQUENCE NLLRAIEAQQ HLLQLTVWGI KQLQARILXX XXXXXXXWME WDREINNYTS DATA SEQUENCE LIHSLIEESQ NQQEKNEQEL LEGXXGGQLL SGIVQQQNNL LRAIEAQQHL DATA SEQUENCE LQLTVWGIKQ LQARIL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 Q N 0.468 120.268 119.800 -0.000 0.000 2.119 2 Q HA 0.214 4.554 4.340 0.001 0.000 0.201 2 Q C 2.086 178.086 176.000 0.000 0.000 0.972 2 Q CA 1.803 57.606 55.803 -0.000 0.000 0.847 2 Q CB -0.543 28.195 28.738 -0.000 0.000 0.903 2 Q HN 1.014 nan 8.270 nan 0.000 0.433 3 L N -0.265 120.958 121.223 -0.000 0.000 1.976 3 L HA -0.164 4.176 4.340 0.001 0.000 0.209 3 L C 2.700 179.571 176.870 0.000 0.000 1.071 3 L CA 1.732 56.572 54.840 -0.000 0.000 0.746 3 L CB -0.351 41.708 42.059 -0.000 0.000 0.890 3 L HN 0.517 nan 8.230 nan 0.000 0.432 4 L N -0.801 120.422 121.223 0.000 0.000 2.042 4 L HA -0.259 4.081 4.340 0.001 0.000 0.210 4 L C 2.632 179.502 176.870 0.001 0.000 1.076 4 L CA 1.509 56.350 54.840 0.001 0.000 0.749 4 L CB -0.582 41.477 42.059 0.000 0.000 0.893 4 L HN 0.245 nan 8.230 nan 0.000 0.432 5 S N -0.057 115.643 115.700 0.001 0.000 2.368 5 S HA -0.126 4.345 4.470 0.001 0.000 0.225 5 S C 2.016 176.616 174.600 0.001 0.000 1.030 5 S CA 1.220 59.420 58.200 0.001 0.000 0.999 5 S CB -0.595 62.606 63.200 0.001 0.000 0.844 5 S HN 0.623 nan 8.310 nan 0.000 0.459 6 G N 1.361 110.161 108.800 0.001 0.000 2.408 6 G HA2 -0.095 3.865 3.960 0.001 0.000 0.217 6 G HA3 -0.095 3.865 3.960 0.001 0.000 0.217 6 G C 1.347 176.248 174.900 0.001 0.000 1.150 6 G CA 0.445 45.545 45.100 0.001 0.000 0.776 6 G HN 0.466 nan 8.290 nan 0.000 0.542 7 I N 0.283 120.854 120.570 0.001 0.000 2.252 7 I HA -0.148 4.023 4.170 0.001 0.000 0.245 7 I C 2.773 178.892 176.117 0.002 0.000 1.102 7 I CA 0.481 61.782 61.300 0.001 0.000 1.385 7 I CB -0.126 37.874 38.000 0.001 0.000 1.064 7 I HN 0.024 nan 8.210 nan 0.000 0.414 8 V N 0.122 120.037 119.914 0.002 0.000 2.343 8 V HA -0.289 3.832 4.120 0.001 0.000 0.247 8 V C 2.467 178.564 176.094 0.004 0.000 1.051 8 V CA 1.653 63.955 62.300 0.003 0.000 1.036 8 V CB -0.628 31.196 31.823 0.003 0.000 0.654 8 V HN 0.455 nan 8.190 nan 0.000 0.451 9 Q N -0.252 119.550 119.800 0.003 0.000 2.170 9 Q HA -0.231 4.109 4.340 0.001 0.000 0.203 9 Q C 2.223 178.226 176.000 0.005 0.000 0.976 9 Q CA 1.807 57.612 55.803 0.004 0.000 0.858 9 Q CB -0.191 28.549 28.738 0.003 0.000 0.907 9 Q HN 0.748 nan 8.270 nan 0.000 0.433 10 Q N -0.502 119.300 119.800 0.004 0.000 2.311 10 Q HA -0.066 4.275 4.340 0.001 0.000 0.203 10 Q C 1.748 177.751 176.000 0.006 0.000 0.954 10 Q CA 0.898 56.704 55.803 0.004 0.000 0.885 10 Q CB 0.173 28.912 28.738 0.003 0.000 0.963 10 Q HN 0.187 nan 8.270 nan 0.000 0.471 11 Q N 0.106 119.909 119.800 0.006 0.000 2.079 11 Q HA -0.130 4.211 4.340 0.001 0.000 0.200 11 Q C 1.725 177.730 176.000 0.009 0.000 0.974 11 Q CA 1.421 57.228 55.803 0.007 0.000 0.840 11 Q CB -0.405 28.337 28.738 0.006 0.000 0.898 11 Q HN 0.599 nan 8.270 nan 0.000 0.430 12 N N 0.563 119.269 118.700 0.009 0.000 2.188 12 N HA -0.138 4.603 4.740 0.001 0.000 0.184 12 N C 1.270 176.788 175.510 0.014 0.000 1.018 12 N CA 0.680 53.737 53.050 0.012 0.000 0.858 12 N CB 0.195 38.688 38.487 0.010 0.000 0.989 12 N HN 0.154 nan 8.380 nan 0.000 0.426 13 N N 1.407 120.115 118.700 0.012 0.000 2.061 13 N HA -0.143 4.598 4.740 0.001 0.000 0.193 13 N C 1.951 177.470 175.510 0.016 0.000 1.030 13 N CA 0.869 53.927 53.050 0.013 0.000 0.856 13 N CB -0.578 37.914 38.487 0.009 0.000 1.023 13 N HN 0.323 nan 8.380 nan 0.000 0.424 14 L N 0.092 121.323 121.223 0.014 0.000 2.056 14 L HA -0.107 4.233 4.340 0.001 0.000 0.207 14 L C 2.286 179.168 176.870 0.020 0.000 1.078 14 L CA 0.517 55.366 54.840 0.015 0.000 0.749 14 L CB -0.470 41.596 42.059 0.011 0.000 0.901 14 L HN 0.123 nan 8.230 nan 0.000 0.433 15 L N -0.187 121.048 121.223 0.019 0.000 2.046 15 L HA -0.175 4.166 4.340 0.001 0.000 0.208 15 L C 2.806 179.696 176.870 0.033 0.000 1.077 15 L CA 1.694 56.547 54.840 0.022 0.000 0.747 15 L CB -0.553 41.517 42.059 0.019 0.000 0.896 15 L HN 0.109 nan 8.230 nan 0.000 0.432 16 R N -0.145 120.376 120.500 0.035 0.000 2.096 16 R HA -0.047 4.293 4.340 0.001 0.000 0.235 16 R C 2.183 178.520 176.300 0.062 0.000 1.127 16 R CA 1.281 57.411 56.100 0.049 0.000 0.968 16 R CB -1.093 29.231 30.300 0.040 0.000 0.861 16 R HN 0.547 nan 8.270 nan 0.000 0.440 17 A N 1.230 124.079 122.820 0.048 0.000 1.898 17 A HA -0.099 4.222 4.320 0.001 0.000 0.216 17 A C 2.285 179.902 177.584 0.055 0.000 1.181 17 A CA 1.070 53.138 52.037 0.052 0.000 0.620 17 A CB -0.444 18.576 19.000 0.034 0.000 0.819 17 A HN 0.166 nan 8.150 nan 0.000 0.442 18 I N -0.569 120.026 120.570 0.041 0.000 2.286 18 I HA -0.245 3.926 4.170 0.001 0.000 0.248 18 I C 2.522 178.659 176.117 0.033 0.000 1.115 18 I CA 1.662 62.981 61.300 0.031 0.000 1.392 18 I CB -0.246 37.766 38.000 0.020 0.000 1.065 18 I HN 0.534 nan 8.210 nan 0.000 0.418 19 E N 1.236 121.467 120.200 0.051 0.000 2.085 19 E HA -0.271 4.079 4.350 0.001 0.000 0.194 19 E C 2.252 178.942 176.600 0.149 0.000 0.994 19 E CA 1.483 57.927 56.400 0.073 0.000 0.801 19 E CB -0.023 29.742 29.700 0.108 0.000 0.743 19 E HN 0.506 nan 8.360 nan 0.000 0.453 20 A N 0.525 123.452 122.820 0.178 0.000 1.897 20 A HA -0.198 4.123 4.320 0.001 0.000 0.215 20 A C 2.090 179.761 177.584 0.145 0.000 1.181 20 A CA 1.455 53.648 52.037 0.260 0.000 0.620 20 A CB -0.560 18.584 19.000 0.240 0.000 0.821 20 A HN 0.324 nan 8.150 nan 0.000 0.443 21 Q N -0.944 118.906 119.800 0.084 0.000 2.077 21 Q HA -0.317 4.024 4.340 0.001 0.000 0.206 21 Q C 2.280 178.274 176.000 -0.010 0.000 0.989 21 Q CA 2.340 58.165 55.803 0.036 0.000 0.853 21 Q CB -0.193 28.565 28.738 0.033 0.000 0.907 21 Q HN 0.728 nan 8.270 nan 0.000 0.418 22 Q N -0.682 119.095 119.800 -0.038 0.000 2.112 22 Q HA -0.232 4.109 4.340 0.001 0.000 0.206 22 Q C 1.481 177.366 176.000 -0.192 0.000 0.987 22 Q CA 2.279 58.014 55.803 -0.114 0.000 0.858 22 Q CB -0.211 28.430 28.738 -0.162 0.000 0.905 22 Q HN 0.619 nan 8.270 nan 0.000 0.420 23 H N -0.735 118.216 119.070 -0.198 0.000 2.357 23 H HA -0.047 4.510 4.556 0.001 0.000 0.301 23 H C 1.854 176.945 175.328 -0.394 0.000 1.082 23 H CA 1.488 57.301 56.048 -0.393 0.000 1.342 23 H CB -0.056 29.217 29.762 -0.815 0.000 1.389 23 H HN 0.193 nan 8.280 nan 0.000 0.511 24 L N 0.193 121.287 121.223 -0.214 0.000 2.042 24 L HA -0.220 4.121 4.340 0.001 0.000 0.210 24 L C 2.102 178.959 176.870 -0.021 0.000 1.076 24 L CA 1.229 55.998 54.840 -0.118 0.000 0.749 24 L CB -0.341 41.700 42.059 -0.030 0.000 0.893 24 L HN 0.364 nan 8.230 nan 0.000 0.432 25 L N -0.854 120.364 121.223 -0.009 0.000 2.083 25 L HA -0.258 4.083 4.340 0.001 0.000 0.209 25 L C 2.772 179.678 176.870 0.061 0.000 1.083 25 L CA 1.068 55.929 54.840 0.035 0.000 0.752 25 L CB -0.297 41.771 42.059 0.015 0.000 0.899 25 L HN 0.380 nan 8.230 nan 0.000 0.433 26 Q N -0.435 119.377 119.800 0.020 0.000 2.167 26 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 26 Q C 2.291 178.379 176.000 0.147 0.000 0.970 26 Q CA 1.298 57.135 55.803 0.056 0.000 0.855 26 Q CB -0.160 28.574 28.738 -0.007 0.000 0.911 26 Q HN 0.539 nan 8.270 nan 0.000 0.438 27 L N 0.463 121.761 121.223 0.125 0.000 2.109 27 L HA -0.123 4.218 4.340 0.001 0.000 0.207 27 L C 2.503 179.703 176.870 0.550 0.000 1.086 27 L CA 1.611 56.608 54.840 0.262 0.000 0.760 27 L CB -0.674 41.398 42.059 0.021 0.000 0.910 27 L HN 0.294 nan 8.230 nan 0.000 0.437 28 T N -3.787 110.995 114.554 0.381 0.000 2.904 28 T HA -0.070 4.280 4.350 0.001 0.000 0.267 28 T C 1.797 176.692 174.700 0.325 0.000 1.059 28 T CA 0.771 63.130 62.100 0.431 0.000 1.137 28 T CB -0.491 68.562 68.868 0.308 0.000 0.879 28 T HN 0.056 nan 8.240 nan 0.000 0.467 29 V N -0.055 120.009 119.914 0.251 0.000 2.358 29 V HA -0.057 4.063 4.120 0.001 0.000 0.246 29 V C 2.203 178.404 176.094 0.180 0.000 1.047 29 V CA 1.597 64.005 62.300 0.180 0.000 1.035 29 V CB -0.863 31.044 31.823 0.139 0.000 0.658 29 V HN 0.695 nan 8.190 nan 0.000 0.452 30 W N 1.333 122.668 121.300 0.058 0.000 2.333 30 W HA -0.125 4.536 4.660 0.001 0.000 0.316 30 W C 2.380 178.817 176.519 -0.137 0.000 1.215 30 W CA 2.153 59.485 57.345 -0.022 0.000 1.278 30 W CB -0.804 28.660 29.460 0.007 0.000 1.154 30 W HN 0.251 nan 8.180 nan 0.000 0.486 31 G N 0.727 109.618 108.800 0.152 0.000 2.469 31 G HA2 -0.325 3.635 3.960 0.001 0.000 0.219 31 G HA3 -0.325 3.635 3.960 0.001 0.000 0.219 31 G C 1.468 176.292 174.900 -0.127 0.000 1.150 31 G CA 1.613 46.569 45.100 -0.238 0.000 0.763 31 G HN 0.388 nan 8.290 nan 0.000 0.561 32 I N 0.017 120.581 120.570 -0.011 0.000 2.286 32 I HA -0.062 4.109 4.170 0.001 0.000 0.245 32 I C 2.693 178.762 176.117 -0.081 0.000 1.104 32 I CA 1.105 62.406 61.300 0.000 0.000 1.397 32 I CB -0.151 37.890 38.000 0.068 0.000 1.072 32 I HN 0.111 nan 8.210 nan 0.000 0.417 33 K N 0.388 120.699 120.400 -0.149 0.000 2.063 33 K HA -0.242 4.078 4.320 0.001 0.000 0.208 33 K C 2.262 178.687 176.600 -0.291 0.000 1.048 33 K CA 1.419 57.584 56.287 -0.203 0.000 0.928 33 K CB 0.088 32.446 32.500 -0.236 0.000 0.713 33 K HN 0.153 nan 8.250 nan 0.000 0.442 34 Q N 0.583 120.088 119.800 -0.492 0.000 2.079 34 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 34 Q C 2.149 178.053 176.000 -0.160 0.000 0.974 34 Q CA 1.150 56.662 55.803 -0.486 0.000 0.840 34 Q CB -0.258 27.929 28.738 -0.919 0.000 0.898 34 Q HN 0.358 nan 8.270 nan 0.000 0.430 35 L N 0.357 121.536 121.223 -0.073 0.000 2.046 35 L HA -0.236 4.104 4.340 0.001 0.000 0.208 35 L C 2.490 179.320 176.870 -0.067 0.000 1.077 35 L CA 1.313 56.130 54.840 -0.038 0.000 0.747 35 L CB -0.348 41.689 42.059 -0.037 0.000 0.896 35 L HN 0.237 nan 8.230 nan 0.000 0.432 36 Q N 0.273 120.028 119.800 -0.076 0.000 2.119 36 Q HA -0.130 4.210 4.340 0.001 0.000 0.201 36 Q C 2.151 178.110 176.000 -0.068 0.000 0.972 36 Q CA 1.904 57.667 55.803 -0.065 0.000 0.847 36 Q CB -0.241 28.463 28.738 -0.056 0.000 0.903 36 Q HN 0.406 nan 8.270 nan 0.000 0.433 37 A N 0.554 123.322 122.820 -0.086 0.000 1.933 37 A HA -0.176 4.144 4.320 0.001 0.000 0.218 37 A C 2.107 179.656 177.584 -0.058 0.000 1.175 37 A CA 1.427 53.418 52.037 -0.076 0.000 0.628 37 A CB -0.441 18.498 19.000 -0.101 0.000 0.814 37 A HN 0.298 nan 8.150 nan 0.000 0.444 38 R N -0.133 120.334 120.500 -0.055 0.000 2.090 38 R HA -0.050 4.290 4.340 0.001 0.000 0.228 38 R C 2.176 178.446 176.300 -0.050 0.000 1.110 38 R CA 1.460 57.533 56.100 -0.045 0.000 0.973 38 R CB -0.599 29.677 30.300 -0.041 0.000 0.869 38 R HN 0.852 nan 8.270 nan 0.000 0.440 39 I N -1.507 119.029 120.570 -0.057 0.000 2.439 39 I HA -0.168 4.002 4.170 0.001 0.000 0.251 39 I C 1.923 178.012 176.117 -0.046 0.000 1.139 39 I CA 1.072 62.338 61.300 -0.056 0.000 1.438 39 I CB -0.270 37.693 38.000 -0.062 0.000 1.085 39 I HN 0.016 nan 8.210 nan 0.000 0.427 40 L N 2.025 123.221 121.223 -0.044 0.000 2.083 40 L HA -0.136 4.204 4.340 0.001 0.000 0.209 40 L C 2.915 179.765 176.870 -0.033 0.000 1.083 40 L CA 2.289 57.106 54.840 -0.037 0.000 0.752 40 L CB -1.409 40.627 42.059 -0.038 0.000 0.899 40 L HN 0.431 nan 8.230 nan 0.000 0.433 41 A N -1.308 121.492 122.820 -0.033 0.000 1.845 41 A HA 0.265 4.585 4.320 0.001 0.000 0.215 41 A C 1.227 178.796 177.584 -0.027 0.000 1.195 41 A CA 1.550 53.570 52.037 -0.027 0.000 0.616 41 A CB -0.627 18.358 19.000 -0.025 0.000 0.832 41 A HN 0.497 nan 8.150 nan 0.000 0.443 50 W N 1.961 123.400 121.300 0.230 0.000 2.453 50 W HA 0.400 5.061 4.660 0.001 0.000 0.289 50 W C 2.495 179.171 176.519 0.262 0.000 1.215 50 W CA 0.680 58.184 57.345 0.265 0.000 1.297 50 W CB -0.216 29.339 29.460 0.159 0.000 1.113 50 W HN 0.159 nan 8.180 nan 0.000 0.551 51 M N -0.170 119.655 119.600 0.375 0.000 2.149 51 M HA -0.231 4.250 4.480 0.001 0.000 0.261 51 M C 1.973 178.375 176.300 0.169 0.000 1.064 51 M CA 1.849 57.292 55.300 0.238 0.000 1.102 51 M CB -0.559 32.136 32.600 0.157 0.000 1.369 51 M HN -0.096 nan 8.290 nan 0.000 0.408 52 E N -0.181 120.091 120.200 0.119 0.000 2.150 52 E HA -0.204 4.147 4.350 0.001 0.000 0.193 52 E C 1.662 178.271 176.600 0.015 0.000 0.985 52 E CA 1.363 57.779 56.400 0.027 0.000 0.814 52 E CB -0.344 29.333 29.700 -0.038 0.000 0.752 52 E HN 0.539 nan 8.360 nan 0.000 0.466 53 W N 1.463 122.670 121.300 -0.154 0.000 2.378 53 W HA -0.123 4.538 4.660 0.001 0.000 0.313 53 W C 1.537 178.057 176.519 0.002 0.000 1.197 53 W CA 1.963 59.194 57.345 -0.190 0.000 1.304 53 W CB -0.383 28.930 29.460 -0.246 0.000 1.148 53 W HN 0.036 nan 8.180 nan 0.000 0.494 54 D N 0.088 120.647 120.400 0.266 0.000 2.154 54 D HA -0.263 4.377 4.640 0.001 0.000 0.190 54 D C 2.088 178.337 176.300 -0.085 0.000 1.003 54 D CA 2.255 56.294 54.000 0.065 0.000 0.849 54 D CB -0.665 40.258 40.800 0.203 0.000 0.942 54 D HN 0.283 nan 8.370 nan 0.000 0.446 55 R N 0.493 120.972 120.500 -0.035 0.000 2.096 55 R HA -0.055 4.286 4.340 0.001 0.000 0.235 55 R C 2.337 178.578 176.300 -0.099 0.000 1.127 55 R CA 0.935 57.002 56.100 -0.056 0.000 0.968 55 R CB -0.107 30.173 30.300 -0.033 0.000 0.861 55 R HN 0.329 nan 8.270 nan 0.000 0.440 56 E N 0.339 120.460 120.200 -0.132 0.000 2.106 56 E HA -0.140 4.211 4.350 0.001 0.000 0.192 56 E C 2.008 178.560 176.600 -0.080 0.000 0.984 56 E CA 0.749 57.100 56.400 -0.081 0.000 0.806 56 E CB 0.080 29.721 29.700 -0.100 0.000 0.750 56 E HN 0.228 nan 8.360 nan 0.000 0.458 57 I N 2.005 122.383 120.570 -0.320 0.000 2.179 57 I HA -0.257 3.913 4.170 0.001 0.000 0.242 57 I C 1.884 177.919 176.117 -0.137 0.000 1.088 57 I CA 1.182 62.282 61.300 -0.334 0.000 1.357 57 I CB -1.058 36.534 38.000 -0.679 0.000 1.051 57 I HN 0.107 nan 8.210 nan 0.000 0.409 58 N N 1.351 119.975 118.700 -0.126 0.000 2.188 58 N HA -0.150 4.591 4.740 0.001 0.000 0.184 58 N C 1.546 177.017 175.510 -0.065 0.000 1.018 58 N CA 1.065 54.073 53.050 -0.071 0.000 0.858 58 N CB -0.530 37.921 38.487 -0.060 0.000 0.989 58 N HN 0.353 nan 8.380 nan 0.000 0.426 59 N N 0.093 118.739 118.700 -0.090 0.000 2.120 59 N HA -0.098 4.642 4.740 0.001 0.000 0.188 59 N C 1.519 176.913 175.510 -0.193 0.000 1.024 59 N CA 0.909 53.860 53.050 -0.165 0.000 0.852 59 N CB -0.417 37.922 38.487 -0.247 0.000 1.003 59 N HN 0.401 nan 8.380 nan 0.000 0.424 60 Y N 0.503 120.750 120.300 -0.088 0.000 2.365 60 Y HA 0.033 4.584 4.550 0.001 0.000 0.293 60 Y C 2.404 178.288 175.900 -0.026 0.000 1.119 60 Y CA 0.846 58.910 58.100 -0.059 0.000 1.203 60 Y CB -0.198 38.225 38.460 -0.061 0.000 1.026 60 Y HN -0.003 nan 8.280 nan 0.000 0.549 61 T N -0.730 113.889 114.554 0.107 0.000 2.684 61 T HA -0.207 4.144 4.350 0.001 0.000 0.267 61 T C 2.105 176.851 174.700 0.077 0.000 1.036 61 T CA 1.894 64.040 62.100 0.077 0.000 1.148 61 T CB -0.400 68.492 68.868 0.039 0.000 0.863 61 T HN 0.271 nan 8.240 nan 0.000 0.436 62 S N 1.341 117.053 115.700 0.020 0.000 2.368 62 S HA -0.058 4.412 4.470 0.001 0.000 0.225 62 S C 1.941 176.558 174.600 0.027 0.000 1.030 62 S CA 0.827 59.024 58.200 -0.004 0.000 0.999 62 S CB -0.504 62.660 63.200 -0.061 0.000 0.844 62 S HN 0.300 nan 8.310 nan 0.000 0.459 63 L N 1.916 123.137 121.223 -0.003 0.000 2.027 63 L HA 0.066 4.406 4.340 0.001 0.000 0.206 63 L C 1.890 178.796 176.870 0.061 0.000 1.074 63 L CA 1.604 56.441 54.840 -0.004 0.000 0.745 63 L CB -0.610 41.405 42.059 -0.074 0.000 0.898 63 L HN 0.268 nan 8.230 nan 0.000 0.433 64 I N -0.938 119.689 120.570 0.096 0.000 2.315 64 I HA -0.265 3.906 4.170 0.001 0.000 0.248 64 I C 2.558 178.727 176.117 0.087 0.000 1.117 64 I CA 1.102 62.458 61.300 0.094 0.000 1.404 64 I CB -0.686 37.374 38.000 0.101 0.000 1.071 64 I HN 0.446 nan 8.210 nan 0.000 0.419 65 H N 1.238 120.320 119.070 0.021 0.000 2.319 65 H HA -0.190 4.367 4.556 0.001 0.000 0.299 65 H C 2.421 177.752 175.328 0.006 0.000 1.092 65 H CA 2.216 58.271 56.048 0.012 0.000 1.302 65 H CB 0.002 29.768 29.762 0.007 0.000 1.373 65 H HN 0.386 nan 8.280 nan 0.000 0.497 66 S N -0.099 115.735 115.700 0.224 0.000 2.428 66 S HA -0.036 4.434 4.470 0.001 0.000 0.230 66 S C 2.498 177.135 174.600 0.063 0.000 1.014 66 S CA 0.820 59.107 58.200 0.145 0.000 0.957 66 S CB -0.514 62.735 63.200 0.081 0.000 0.784 66 S HN 0.401 nan 8.310 nan 0.000 0.499 67 L N 0.357 121.607 121.223 0.046 0.000 2.131 67 L HA 0.140 4.481 4.340 0.001 0.000 0.206 67 L C 2.540 179.413 176.870 0.006 0.000 1.087 67 L CA 0.904 55.760 54.840 0.026 0.000 0.767 67 L CB -0.454 41.626 42.059 0.034 0.000 0.917 67 L HN 0.300 nan 8.230 nan 0.000 0.441 68 I N -0.079 120.482 120.570 -0.015 0.000 2.179 68 I HA -0.296 3.875 4.170 0.001 0.000 0.242 68 I C 2.591 178.672 176.117 -0.059 0.000 1.088 68 I CA 1.319 62.590 61.300 -0.049 0.000 1.357 68 I CB -0.176 37.769 38.000 -0.090 0.000 1.051 68 I HN 0.300 nan 8.210 nan 0.000 0.409 69 E N 0.871 121.028 120.200 -0.070 0.000 2.058 69 E HA -0.324 4.027 4.350 0.001 0.000 0.194 69 E C 2.043 178.638 176.600 -0.009 0.000 0.997 69 E CA 1.686 58.063 56.400 -0.038 0.000 0.801 69 E CB 0.041 29.749 29.700 0.014 0.000 0.746 69 E HN 0.278 nan 8.360 nan 0.000 0.450 70 E N 0.154 120.356 120.200 0.003 0.000 2.110 70 E HA -0.126 4.225 4.350 0.001 0.000 0.193 70 E C 1.956 178.556 176.600 -0.001 0.000 0.988 70 E CA 1.719 58.122 56.400 0.005 0.000 0.804 70 E CB -0.211 29.495 29.700 0.009 0.000 0.745 70 E HN 0.166 nan 8.360 nan 0.000 0.458 71 S N 0.324 116.021 115.700 -0.004 0.000 2.383 71 S HA -0.141 4.329 4.470 0.001 0.000 0.227 71 S C 1.897 176.492 174.600 -0.008 0.000 1.026 71 S CA 1.051 59.249 58.200 -0.004 0.000 0.981 71 S CB -0.244 62.954 63.200 -0.004 0.000 0.818 71 S HN 0.345 nan 8.310 nan 0.000 0.472 72 Q N 1.172 120.963 119.800 -0.015 0.000 2.084 72 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 72 Q C 1.721 177.715 176.000 -0.010 0.000 0.978 72 Q CA 1.138 56.931 55.803 -0.016 0.000 0.844 72 Q CB -0.211 28.511 28.738 -0.027 0.000 0.898 72 Q HN 0.429 nan 8.270 nan 0.000 0.426 73 N N 0.326 119.022 118.700 -0.007 0.000 2.216 73 N HA -0.156 4.585 4.740 0.001 0.000 0.183 73 N C 1.657 177.165 175.510 -0.002 0.000 1.017 73 N CA 0.998 54.046 53.050 -0.003 0.000 0.861 73 N CB -0.154 38.333 38.487 -0.000 0.000 0.986 73 N HN 0.163 nan 8.380 nan 0.000 0.428 74 Q N 0.904 120.703 119.800 -0.002 0.000 2.119 74 Q HA -0.084 4.257 4.340 0.001 0.000 0.201 74 Q C 1.920 177.919 176.000 -0.002 0.000 0.972 74 Q CA 1.310 57.112 55.803 -0.001 0.000 0.847 74 Q CB -0.196 28.542 28.738 0.000 0.000 0.903 74 Q HN 0.195 nan 8.270 nan 0.000 0.433 75 Q N 0.612 120.410 119.800 -0.003 0.000 2.084 75 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 75 Q C 1.811 177.808 176.000 -0.004 0.000 0.978 75 Q CA 2.194 57.995 55.803 -0.004 0.000 0.844 75 Q CB -0.275 28.460 28.738 -0.005 0.000 0.898 75 Q HN 0.611 nan 8.270 nan 0.000 0.426 76 E N -0.189 120.009 120.200 -0.004 0.000 2.085 76 E HA -0.259 4.091 4.350 0.001 0.000 0.194 76 E C 1.675 178.274 176.600 -0.003 0.000 0.994 76 E CA 1.451 57.848 56.400 -0.004 0.000 0.801 76 E CB -0.021 29.677 29.700 -0.004 0.000 0.743 76 E HN 0.293 nan 8.360 nan 0.000 0.453 77 K N 0.156 120.554 120.400 -0.002 0.000 2.057 77 K HA -0.104 4.217 4.320 0.001 0.000 0.207 77 K C 2.021 178.620 176.600 -0.001 0.000 1.049 77 K CA 1.525 57.811 56.287 -0.002 0.000 0.931 77 K CB -0.046 32.453 32.500 -0.001 0.000 0.714 77 K HN 0.131 nan 8.250 nan 0.000 0.440 78 N N 1.060 119.759 118.700 -0.001 0.000 2.142 78 N HA -0.131 4.610 4.740 0.001 0.000 0.186 78 N C 1.471 176.980 175.510 -0.002 0.000 1.023 78 N CA 1.125 54.174 53.050 -0.001 0.000 0.852 78 N CB -0.121 38.365 38.487 -0.001 0.000 0.998 78 N HN 0.300 nan 8.380 nan 0.000 0.424 79 E N 0.803 121.001 120.200 -0.002 0.000 2.077 79 E HA -0.221 4.130 4.350 0.001 0.000 0.193 79 E C 1.890 178.489 176.600 -0.002 0.000 0.989 79 E CA 0.839 57.237 56.400 -0.003 0.000 0.800 79 E CB -0.076 29.622 29.700 -0.003 0.000 0.746 79 E HN 0.452 nan 8.360 nan 0.000 0.452 80 Q N 0.526 120.324 119.800 -0.002 0.000 2.046 80 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 80 Q C 2.005 178.004 176.000 -0.002 0.000 0.975 80 Q CA 1.058 56.860 55.803 -0.002 0.000 0.836 80 Q CB 0.221 28.958 28.738 -0.002 0.000 0.896 80 Q HN 0.121 nan 8.270 nan 0.000 0.428 81 E N 0.527 120.726 120.200 -0.001 0.000 2.153 81 E HA -0.183 4.167 4.350 0.001 0.000 0.194 81 E C 2.018 178.618 176.600 -0.001 0.000 0.988 81 E CA 0.564 56.964 56.400 -0.001 0.000 0.811 81 E CB -0.249 29.450 29.700 -0.001 0.000 0.746 81 E HN 0.287 nan 8.360 nan 0.000 0.466 82 L N 0.730 121.953 121.223 -0.001 0.000 2.042 82 L HA -0.178 4.163 4.340 0.001 0.000 0.210 82 L C 2.150 179.019 176.870 -0.002 0.000 1.076 82 L CA 1.443 56.282 54.840 -0.001 0.000 0.749 82 L CB -0.397 41.661 42.059 -0.002 0.000 0.893 82 L HN 0.060 nan 8.230 nan 0.000 0.432 83 L N -0.943 120.279 121.223 -0.002 0.000 2.034 83 L HA 0.208 4.549 4.340 0.001 0.000 0.203 83 L C 1.220 178.090 176.870 -0.002 0.000 1.074 83 L CA 1.113 55.952 54.840 -0.002 0.000 0.748 83 L CB -0.848 41.210 42.059 -0.002 0.000 0.905 83 L HN 0.338 nan 8.230 nan 0.000 0.439 90 Q N 0.035 119.834 119.800 -0.001 0.000 2.226 90 Q HA 0.266 4.607 4.340 0.001 0.000 0.204 90 Q C 2.526 178.526 176.000 -0.001 0.000 0.975 90 Q CA 1.834 57.636 55.803 -0.001 0.000 0.866 90 Q CB -0.522 28.216 28.738 -0.001 0.000 0.915 90 Q HN 0.613 nan 8.270 nan 0.000 0.440 91 L N -0.600 120.623 121.223 -0.001 0.000 1.994 91 L HA -0.143 4.198 4.340 0.001 0.000 0.208 91 L C 2.443 179.313 176.870 -0.000 0.000 1.071 91 L CA 1.271 56.111 54.840 -0.000 0.000 0.745 91 L CB -0.228 41.831 42.059 -0.000 0.000 0.892 91 L HN 0.432 nan 8.230 nan 0.000 0.431 92 L N -0.393 120.830 121.223 -0.000 0.000 2.042 92 L HA -0.231 4.110 4.340 0.001 0.000 0.210 92 L C 2.912 179.782 176.870 -0.001 0.000 1.076 92 L CA 2.001 56.841 54.840 -0.000 0.000 0.749 92 L CB -1.268 40.791 42.059 -0.000 0.000 0.893 92 L HN 0.303 nan 8.230 nan 0.000 0.432 93 S N -0.662 115.038 115.700 -0.001 0.000 2.370 93 S HA -0.151 4.320 4.470 0.001 0.000 0.226 93 S C 2.097 176.696 174.600 -0.001 0.000 1.033 93 S CA 1.387 59.586 58.200 -0.001 0.000 1.011 93 S CB -0.533 62.666 63.200 -0.001 0.000 0.852 93 S HN 0.532 nan 8.310 nan 0.000 0.457 94 G N 1.144 109.944 108.800 -0.001 0.000 2.422 94 G HA2 -0.094 3.866 3.960 0.001 0.000 0.218 94 G HA3 -0.094 3.866 3.960 0.001 0.000 0.218 94 G C 1.430 176.330 174.900 -0.000 0.000 1.146 94 G CA 0.896 45.995 45.100 -0.001 0.000 0.769 94 G HN 0.574 nan 8.290 nan 0.000 0.547 95 I N 0.291 120.861 120.570 -0.000 0.000 2.202 95 I HA -0.142 4.028 4.170 0.001 0.000 0.242 95 I C 2.779 178.896 176.117 0.000 0.000 1.091 95 I CA 0.469 61.769 61.300 0.000 0.000 1.368 95 I CB -0.179 37.821 38.000 0.000 0.000 1.058 95 I HN 0.019 nan 8.210 nan 0.000 0.410 96 V N 0.392 120.306 119.914 -0.000 0.000 2.332 96 V HA -0.315 3.806 4.120 0.001 0.000 0.248 96 V C 2.426 178.520 176.094 -0.001 0.000 1.055 96 V CA 1.986 64.286 62.300 -0.000 0.000 1.038 96 V CB -0.670 31.153 31.823 -0.001 0.000 0.651 96 V HN 0.445 nan 8.190 nan 0.000 0.450 97 Q N 0.169 119.969 119.800 -0.001 0.000 2.167 97 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 97 Q C 2.106 178.106 176.000 -0.000 0.000 0.970 97 Q CA 1.812 57.614 55.803 -0.001 0.000 0.855 97 Q CB -0.376 28.361 28.738 -0.001 0.000 0.911 97 Q HN 0.668 nan 8.270 nan 0.000 0.438 98 Q N -0.371 119.429 119.800 0.001 0.000 2.230 98 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 98 Q C 1.770 177.771 176.000 0.002 0.000 0.963 98 Q CA 1.411 57.215 55.803 0.002 0.000 0.866 98 Q CB 0.072 28.811 28.738 0.002 0.000 0.931 98 Q HN 0.529 nan 8.270 nan 0.000 0.452 99 Q N -0.378 119.424 119.800 0.002 0.000 2.079 99 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 99 Q C 1.862 177.863 176.000 0.002 0.000 0.974 99 Q CA 1.160 56.965 55.803 0.002 0.000 0.840 99 Q CB -0.204 28.534 28.738 0.002 0.000 0.898 99 Q HN 0.455 nan 8.270 nan 0.000 0.430 100 N N 0.958 119.658 118.700 0.000 0.000 2.120 100 N HA -0.163 4.577 4.740 0.001 0.000 0.188 100 N C 1.340 176.851 175.510 0.000 0.000 1.024 100 N CA 1.146 54.196 53.050 -0.001 0.000 0.852 100 N CB -0.027 38.458 38.487 -0.003 0.000 1.003 100 N HN 0.213 nan 8.380 nan 0.000 0.424 101 N N 1.140 119.841 118.700 0.002 0.000 2.084 101 N HA -0.097 4.643 4.740 0.001 0.000 0.190 101 N C 1.995 177.509 175.510 0.007 0.000 1.030 101 N CA 0.707 53.759 53.050 0.004 0.000 0.849 101 N CB -0.587 37.903 38.487 0.004 0.000 1.012 101 N HN 0.311 nan 8.380 nan 0.000 0.423 102 L N 0.216 121.444 121.223 0.007 0.000 2.046 102 L HA -0.132 4.209 4.340 0.001 0.000 0.208 102 L C 2.259 179.136 176.870 0.011 0.000 1.077 102 L CA 0.545 55.391 54.840 0.010 0.000 0.747 102 L CB -0.444 41.620 42.059 0.009 0.000 0.896 102 L HN 0.136 nan 8.230 nan 0.000 0.432 103 L N -0.143 121.084 121.223 0.007 0.000 2.012 103 L HA -0.206 4.134 4.340 0.001 0.000 0.210 103 L C 2.778 179.652 176.870 0.007 0.000 1.073 103 L CA 1.764 56.607 54.840 0.005 0.000 0.748 103 L CB -0.682 41.377 42.059 -0.000 0.000 0.891 103 L HN 0.128 nan 8.230 nan 0.000 0.431 104 R N -0.262 120.243 120.500 0.007 0.000 2.096 104 R HA -0.032 4.308 4.340 0.001 0.000 0.235 104 R C 2.179 178.493 176.300 0.024 0.000 1.127 104 R CA 1.315 57.422 56.100 0.011 0.000 0.968 104 R CB -1.189 29.114 30.300 0.005 0.000 0.861 104 R HN 0.536 nan 8.270 nan 0.000 0.440 105 A N 0.908 123.742 122.820 0.023 0.000 1.933 105 A HA -0.106 4.214 4.320 0.001 0.000 0.218 105 A C 2.308 179.915 177.584 0.038 0.000 1.175 105 A CA 1.111 53.167 52.037 0.031 0.000 0.628 105 A CB -0.425 18.592 19.000 0.028 0.000 0.814 105 A HN 0.189 nan 8.150 nan 0.000 0.444 106 I N -0.491 120.097 120.570 0.029 0.000 2.202 106 I HA -0.249 3.921 4.170 0.001 0.000 0.242 106 I C 2.489 178.626 176.117 0.034 0.000 1.091 106 I CA 1.588 62.906 61.300 0.029 0.000 1.368 106 I CB -0.428 37.584 38.000 0.021 0.000 1.058 106 I HN 0.403 nan 8.210 nan 0.000 0.410 107 E N 0.976 121.192 120.200 0.027 0.000 2.070 107 E HA -0.271 4.079 4.350 0.001 0.000 0.197 107 E C 2.317 178.961 176.600 0.074 0.000 1.004 107 E CA 1.551 57.968 56.400 0.029 0.000 0.805 107 E CB -0.302 29.405 29.700 0.012 0.000 0.744 107 E HN 0.536 nan 8.360 nan 0.000 0.451 108 A N 1.116 123.999 122.820 0.105 0.000 1.902 108 A HA -0.274 4.047 4.320 0.001 0.000 0.217 108 A C 2.085 179.761 177.584 0.153 0.000 1.181 108 A CA 1.595 53.750 52.037 0.197 0.000 0.623 108 A CB -0.486 18.620 19.000 0.177 0.000 0.818 108 A HN 0.195 nan 8.150 nan 0.000 0.443 109 Q N -1.393 118.460 119.800 0.087 0.000 2.084 109 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 109 Q C 2.316 178.339 176.000 0.039 0.000 0.978 109 Q CA 1.600 57.435 55.803 0.053 0.000 0.844 109 Q CB -0.178 28.584 28.738 0.040 0.000 0.898 109 Q HN 0.722 nan 8.270 nan 0.000 0.426 110 Q N 0.223 120.051 119.800 0.047 0.000 2.135 110 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 110 Q C 1.690 177.712 176.000 0.037 0.000 0.981 110 Q CA 1.845 57.673 55.803 0.043 0.000 0.856 110 Q CB -0.277 28.487 28.738 0.044 0.000 0.902 110 Q HN 0.467 nan 8.270 nan 0.000 0.425 111 H N -0.441 118.572 119.070 -0.095 0.000 2.357 111 H HA -0.004 4.553 4.556 0.001 0.000 0.301 111 H C 1.779 176.973 175.328 -0.223 0.000 1.082 111 H CA 1.652 57.569 56.048 -0.217 0.000 1.342 111 H CB -0.293 29.203 29.762 -0.442 0.000 1.389 111 H HN 0.321 nan 8.280 nan 0.000 0.511 112 L N -0.311 120.778 121.223 -0.223 0.000 2.046 112 L HA -0.175 4.166 4.340 0.001 0.000 0.208 112 L C 2.183 178.985 176.870 -0.114 0.000 1.077 112 L CA 1.218 55.935 54.840 -0.204 0.000 0.747 112 L CB -0.279 41.737 42.059 -0.072 0.000 0.896 112 L HN 0.351 nan 8.230 nan 0.000 0.432 113 L N -0.883 120.314 121.223 -0.043 0.000 2.046 113 L HA -0.240 4.101 4.340 0.001 0.000 0.208 113 L C 2.775 179.671 176.870 0.043 0.000 1.077 113 L CA 1.039 55.894 54.840 0.026 0.000 0.747 113 L CB -0.406 41.677 42.059 0.040 0.000 0.896 113 L HN 0.334 nan 8.230 nan 0.000 0.432 114 Q N -0.259 119.532 119.800 -0.014 0.000 2.167 114 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 114 Q C 2.349 178.372 176.000 0.039 0.000 0.970 114 Q CA 1.317 57.132 55.803 0.018 0.000 0.855 114 Q CB -0.274 28.472 28.738 0.013 0.000 0.911 114 Q HN 0.536 nan 8.270 nan 0.000 0.438 115 L N 0.687 121.844 121.223 -0.111 0.000 2.046 115 L HA -0.183 4.157 4.340 0.001 0.000 0.208 115 L C 2.675 179.804 176.870 0.432 0.000 1.077 115 L CA 1.785 56.652 54.840 0.045 0.000 0.747 115 L CB -1.065 40.822 42.059 -0.286 0.000 0.896 115 L HN 0.322 nan 8.230 nan 0.000 0.432 116 T N -3.243 111.495 114.554 0.307 0.000 2.788 116 T HA -0.129 4.221 4.350 0.001 0.000 0.268 116 T C 1.819 176.759 174.700 0.400 0.000 1.044 116 T CA 1.197 63.548 62.100 0.418 0.000 1.139 116 T CB -0.716 68.329 68.868 0.293 0.000 0.867 116 T HN 0.084 nan 8.240 nan 0.000 0.454 117 V N -0.039 120.078 119.914 0.338 0.000 2.343 117 V HA -0.079 4.041 4.120 0.001 0.000 0.247 117 V C 2.194 178.500 176.094 0.354 0.000 1.051 117 V CA 1.764 64.281 62.300 0.363 0.000 1.036 117 V CB -0.900 31.077 31.823 0.256 0.000 0.654 117 V HN 0.731 nan 8.190 nan 0.000 0.451 118 W N 1.223 122.611 121.300 0.147 0.000 2.358 118 W HA -0.082 4.579 4.660 0.001 0.000 0.303 118 W C 2.301 178.787 176.519 -0.054 0.000 1.208 118 W CA 1.788 59.165 57.345 0.054 0.000 1.274 118 W CB -0.588 28.890 29.460 0.029 0.000 1.138 118 W HN 0.240 nan 8.180 nan 0.000 0.515 119 G N 0.775 109.722 108.800 0.245 0.000 2.418 119 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 119 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 119 G C 1.489 176.345 174.900 -0.073 0.000 1.158 119 G CA 1.422 46.431 45.100 -0.151 0.000 0.771 119 G HN 0.358 nan 8.290 nan 0.000 0.545 120 I N 0.164 120.787 120.570 0.089 0.000 2.226 120 I HA -0.155 4.016 4.170 0.001 0.000 0.245 120 I C 2.832 178.907 176.117 -0.069 0.000 1.100 120 I CA 1.226 62.575 61.300 0.083 0.000 1.374 120 I CB -0.092 38.058 38.000 0.251 0.000 1.057 120 I HN 0.126 nan 8.210 nan 0.000 0.413 121 K N -0.001 120.347 120.400 -0.086 0.000 2.103 121 K HA -0.147 4.173 4.320 0.001 0.000 0.204 121 K C 2.238 178.635 176.600 -0.339 0.000 1.052 121 K CA 0.906 57.092 56.287 -0.169 0.000 0.945 121 K CB -0.028 32.420 32.500 -0.087 0.000 0.722 121 K HN 0.269 nan 8.250 nan 0.000 0.443 122 Q N 0.862 120.344 119.800 -0.529 0.000 2.020 122 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 122 Q C 2.298 178.161 176.000 -0.228 0.000 0.982 122 Q CA 1.310 56.821 55.803 -0.486 0.000 0.838 122 Q CB -0.371 27.906 28.738 -0.768 0.000 0.899 122 Q HN 0.336 nan 8.270 nan 0.000 0.423 123 L N 0.878 122.018 121.223 -0.140 0.000 2.081 123 L HA -0.259 4.081 4.340 0.001 0.000 0.212 123 L C 2.748 179.491 176.870 -0.211 0.000 1.080 123 L CA 1.478 56.246 54.840 -0.120 0.000 0.754 123 L CB -0.459 41.550 42.059 -0.083 0.000 0.893 123 L HN 0.368 nan 8.230 nan 0.000 0.433 124 Q N -0.161 119.456 119.800 -0.305 0.000 2.119 124 Q HA -0.203 4.138 4.340 0.001 0.000 0.201 124 Q C 2.266 178.039 176.000 -0.378 0.000 0.972 124 Q CA 1.493 57.011 55.803 -0.475 0.000 0.847 124 Q CB -0.005 28.300 28.738 -0.721 0.000 0.903 124 Q HN 0.534 nan 8.270 nan 0.000 0.433 125 A N 1.258 123.907 122.820 -0.285 0.000 1.972 125 A HA -0.152 4.169 4.320 0.001 0.000 0.219 125 A C 1.983 179.466 177.584 -0.168 0.000 1.169 125 A CA 1.160 53.070 52.037 -0.212 0.000 0.635 125 A CB -0.314 18.579 19.000 -0.178 0.000 0.810 125 A HN 0.317 nan 8.150 nan 0.000 0.446 126 R N -0.832 119.573 120.500 -0.158 0.000 2.200 126 R HA 0.196 4.537 4.340 0.001 0.000 0.208 126 R C 0.723 176.944 176.300 -0.132 0.000 1.033 126 R CA 0.728 56.754 56.100 -0.122 0.000 1.000 126 R CB -0.213 30.026 30.300 -0.103 0.000 0.906 126 R HN 0.516 nan 8.270 nan 0.000 0.462 127 I N 1.296 121.763 120.570 -0.171 0.000 3.874 127 I HA 0.068 4.239 4.170 0.001 0.000 0.331 127 I C 0.028 176.031 176.117 -0.190 0.000 1.489 127 I CA -0.184 61.015 61.300 -0.167 0.000 1.187 127 I CB 0.245 38.138 38.000 -0.178 0.000 1.150 127 I HN -0.053 nan 8.210 nan 0.000 0.412 139 M N 0.265 120.090 119.600 0.375 0.000 2.193 139 M HA -0.090 4.391 4.480 0.001 0.000 0.265 139 M C 1.986 178.399 176.300 0.188 0.000 1.071 139 M CA 1.824 57.278 55.300 0.257 0.000 1.140 139 M CB -0.249 32.455 32.600 0.173 0.000 1.369 139 M HN -0.106 nan 8.290 nan 0.000 0.423 140 E N 0.039 120.319 120.200 0.133 0.000 2.047 140 E HA -0.209 4.142 4.350 0.001 0.000 0.191 140 E C 1.609 178.227 176.600 0.030 0.000 0.987 140 E CA 1.550 57.979 56.400 0.048 0.000 0.799 140 E CB -0.444 29.250 29.700 -0.011 0.000 0.752 140 E HN 0.478 nan 8.360 nan 0.000 0.449 141 W N 1.713 122.902 121.300 -0.185 0.000 2.301 141 W HA -0.277 4.383 4.660 0.001 0.000 0.325 141 W C 1.795 178.299 176.519 -0.026 0.000 1.250 141 W CA 2.574 59.782 57.345 -0.228 0.000 1.261 141 W CB -0.710 28.555 29.460 -0.325 0.000 1.157 141 W HN 0.112 nan 8.180 nan 0.000 0.473 142 D N -0.403 120.162 120.400 0.274 0.000 2.154 142 D HA -0.254 4.387 4.640 0.001 0.000 0.190 142 D C 2.244 178.505 176.300 -0.065 0.000 1.003 142 D CA 1.670 55.725 54.000 0.091 0.000 0.849 142 D CB -0.510 40.447 40.800 0.261 0.000 0.942 142 D HN -0.004 nan 8.370 nan 0.000 0.446 143 R N 0.686 121.182 120.500 -0.008 0.000 2.096 143 R HA -0.058 4.283 4.340 0.001 0.000 0.235 143 R C 2.105 178.374 176.300 -0.051 0.000 1.127 143 R CA 1.004 57.094 56.100 -0.016 0.000 0.968 143 R CB -0.297 30.010 30.300 0.011 0.000 0.861 143 R HN 0.400 nan 8.270 nan 0.000 0.440 144 E N -0.103 120.039 120.200 -0.095 0.000 2.072 144 E HA -0.108 4.242 4.350 0.001 0.000 0.191 144 E C 2.012 178.554 176.600 -0.096 0.000 0.985 144 E CA 0.663 57.031 56.400 -0.054 0.000 0.801 144 E CB 0.019 29.643 29.700 -0.127 0.000 0.750 144 E HN 0.166 nan 8.360 nan 0.000 0.452 145 I N 1.993 122.357 120.570 -0.345 0.000 2.163 145 I HA -0.286 3.885 4.170 0.001 0.000 0.243 145 I C 1.948 177.962 176.117 -0.171 0.000 1.085 145 I CA 1.255 62.332 61.300 -0.372 0.000 1.347 145 I CB -1.084 36.513 38.000 -0.672 0.000 1.044 145 I HN 0.163 nan 8.210 nan 0.000 0.408 146 N N 1.209 119.830 118.700 -0.131 0.000 2.142 146 N HA -0.153 4.588 4.740 0.001 0.000 0.186 146 N C 1.535 177.000 175.510 -0.076 0.000 1.023 146 N CA 1.088 54.092 53.050 -0.076 0.000 0.852 146 N CB -0.410 38.054 38.487 -0.037 0.000 0.998 146 N HN 0.400 nan 8.380 nan 0.000 0.424 147 N N 0.597 119.263 118.700 -0.056 0.000 2.084 147 N HA -0.135 4.606 4.740 0.001 0.000 0.190 147 N C 1.724 177.110 175.510 -0.206 0.000 1.030 147 N CA 1.042 54.026 53.050 -0.109 0.000 0.849 147 N CB -0.665 37.773 38.487 -0.082 0.000 1.012 147 N HN 0.378 nan 8.380 nan 0.000 0.423 148 Y N 1.159 121.398 120.300 -0.101 0.000 2.314 148 Y HA -0.049 4.502 4.550 0.001 0.000 0.293 148 Y C 2.559 178.368 175.900 -0.153 0.000 1.129 148 Y CA 1.073 59.120 58.100 -0.088 0.000 1.201 148 Y CB -0.432 38.004 38.460 -0.040 0.000 0.999 148 Y HN 0.040 nan 8.280 nan 0.000 0.541 149 T N -1.167 113.326 114.554 -0.102 0.000 2.708 149 T HA -0.191 4.159 4.350 0.001 0.000 0.266 149 T C 2.210 176.609 174.700 -0.501 0.000 1.037 149 T CA 1.672 63.596 62.100 -0.294 0.000 1.146 149 T CB -0.414 68.299 68.868 -0.259 0.000 0.865 149 T HN 0.236 nan 8.240 nan 0.000 0.435 150 S N 1.072 116.588 115.700 -0.307 0.000 2.356 150 S HA -0.067 4.403 4.470 0.001 0.000 0.223 150 S C 1.942 176.444 174.600 -0.164 0.000 1.032 150 S CA 0.857 58.929 58.200 -0.214 0.000 1.005 150 S CB -0.515 62.619 63.200 -0.111 0.000 0.867 150 S HN 0.303 nan 8.310 nan 0.000 0.449 151 L N 1.996 123.109 121.223 -0.184 0.000 1.989 151 L HA -0.077 4.264 4.340 0.001 0.000 0.211 151 L C 1.919 178.739 176.870 -0.084 0.000 1.071 151 L CA 1.760 56.508 54.840 -0.154 0.000 0.749 151 L CB -0.712 41.191 42.059 -0.260 0.000 0.890 151 L HN 0.323 nan 8.230 nan 0.000 0.431 152 I N -1.072 119.442 120.570 -0.093 0.000 2.226 152 I HA -0.355 3.816 4.170 0.001 0.000 0.245 152 I C 2.371 178.515 176.117 0.046 0.000 1.100 152 I CA 1.601 62.885 61.300 -0.026 0.000 1.374 152 I CB -0.565 37.419 38.000 -0.027 0.000 1.057 152 I HN 0.431 nan 8.210 nan 0.000 0.413 153 H N -0.194 118.871 119.070 -0.008 0.000 2.352 153 H HA -0.147 4.410 4.556 0.002 0.000 0.299 153 H C 2.519 177.841 175.328 -0.009 0.000 1.097 153 H CA 1.359 57.403 56.048 -0.007 0.000 1.311 153 H CB 0.001 29.759 29.762 -0.007 0.000 1.377 153 H HN 0.261 nan 8.280 nan 0.000 0.504 154 S N 0.520 116.281 115.700 0.102 0.000 2.383 154 S HA -0.080 4.391 4.470 0.001 0.000 0.227 154 S C 2.191 176.808 174.600 0.029 0.000 1.026 154 S CA 0.704 58.932 58.200 0.046 0.000 0.981 154 S CB -0.072 63.134 63.200 0.010 0.000 0.818 154 S HN 0.255 nan 8.310 nan 0.000 0.472 155 L N 0.846 122.084 121.223 0.025 0.000 2.072 155 L HA 0.005 4.345 4.340 0.001 0.000 0.205 155 L C 2.184 179.070 176.870 0.027 0.000 1.079 155 L CA 0.964 55.814 54.840 0.018 0.000 0.752 155 L CB -0.544 41.523 42.059 0.014 0.000 0.906 155 L HN 0.270 nan 8.230 nan 0.000 0.436 156 I N 0.001 120.597 120.570 0.044 0.000 2.226 156 I HA -0.304 3.867 4.170 0.001 0.000 0.245 156 I C 2.656 178.790 176.117 0.027 0.000 1.100 156 I CA 1.464 62.788 61.300 0.040 0.000 1.374 156 I CB -0.217 37.818 38.000 0.059 0.000 1.057 156 I HN 0.356 nan 8.210 nan 0.000 0.413 157 E N 1.042 121.260 120.200 0.030 0.000 2.051 157 E HA -0.313 4.038 4.350 0.001 0.000 0.192 157 E C 2.053 178.660 176.600 0.011 0.000 0.991 157 E CA 1.565 57.975 56.400 0.017 0.000 0.799 157 E CB 0.025 29.736 29.700 0.018 0.000 0.748 157 E HN 0.273 nan 8.360 nan 0.000 0.449 158 E N 0.402 120.609 120.200 0.012 0.000 2.118 158 E HA -0.141 4.210 4.350 0.001 0.000 0.195 158 E C 1.979 178.583 176.600 0.006 0.000 0.992 158 E CA 1.724 58.128 56.400 0.007 0.000 0.804 158 E CB -0.258 29.444 29.700 0.004 0.000 0.741 158 E HN 0.185 nan 8.360 nan 0.000 0.458 159 S N 0.348 116.054 115.700 0.009 0.000 2.382 159 S HA -0.183 4.287 4.470 0.001 0.000 0.228 159 S C 1.895 176.499 174.600 0.005 0.000 1.027 159 S CA 1.250 59.455 58.200 0.007 0.000 0.991 159 S CB -0.276 62.930 63.200 0.010 0.000 0.823 159 S HN 0.372 nan 8.310 nan 0.000 0.469 160 Q N 1.130 120.933 119.800 0.006 0.000 2.084 160 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 160 Q C 1.854 177.855 176.000 0.002 0.000 0.978 160 Q CA 1.125 56.930 55.803 0.003 0.000 0.844 160 Q CB -0.224 28.516 28.738 0.002 0.000 0.898 160 Q HN 0.435 nan 8.270 nan 0.000 0.426 161 N N 0.538 119.239 118.700 0.002 0.000 2.106 161 N HA -0.179 4.562 4.740 0.001 0.000 0.188 161 N C 1.734 177.244 175.510 0.001 0.000 1.029 161 N CA 1.145 54.196 53.050 0.001 0.000 0.848 161 N CB -0.304 38.184 38.487 0.001 0.000 1.007 161 N HN 0.147 nan 8.380 nan 0.000 0.423 162 Q N 1.079 120.880 119.800 0.001 0.000 2.135 162 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 162 Q C 1.920 177.920 176.000 0.001 0.000 0.981 162 Q CA 1.496 57.299 55.803 0.001 0.000 0.856 162 Q CB -0.308 28.431 28.738 0.001 0.000 0.902 162 Q HN 0.261 nan 8.270 nan 0.000 0.425 163 Q N 0.273 120.074 119.800 0.001 0.000 2.079 163 Q HA -0.145 4.196 4.340 0.001 0.000 0.200 163 Q C 1.630 177.630 176.000 -0.000 0.000 0.974 163 Q CA 2.038 57.841 55.803 0.001 0.000 0.840 163 Q CB -0.047 28.691 28.738 0.001 0.000 0.898 163 Q HN 0.569 nan 8.270 nan 0.000 0.430 164 E N -0.044 120.156 120.200 -0.000 0.000 2.031 164 E HA -0.205 4.145 4.350 0.001 0.000 0.193 164 E C 1.958 178.557 176.600 -0.001 0.000 0.994 164 E CA 1.248 57.647 56.400 -0.001 0.000 0.800 164 E CB -0.126 29.573 29.700 -0.001 0.000 0.752 164 E HN 0.226 nan 8.360 nan 0.000 0.447 165 K N 0.582 120.982 120.400 -0.000 0.000 2.059 165 K HA -0.223 4.097 4.320 0.001 0.000 0.212 165 K C 1.932 178.532 176.600 -0.000 0.000 1.050 165 K CA 1.720 58.007 56.287 -0.001 0.000 0.927 165 K CB -0.002 32.498 32.500 -0.001 0.000 0.714 165 K HN 0.022 nan 8.250 nan 0.000 0.447 166 N N 0.774 119.474 118.700 -0.000 0.000 2.120 166 N HA -0.149 4.592 4.740 0.001 0.000 0.188 166 N C 1.455 176.965 175.510 -0.000 0.000 1.024 166 N CA 1.312 54.361 53.050 -0.000 0.000 0.852 166 N CB -0.132 38.355 38.487 -0.000 0.000 1.003 166 N HN 0.337 nan 8.380 nan 0.000 0.424 167 E N 0.509 120.709 120.200 -0.000 0.000 2.150 167 E HA -0.110 4.240 4.350 0.001 0.000 0.193 167 E C 1.831 178.431 176.600 -0.001 0.000 0.985 167 E CA 0.634 57.034 56.400 -0.001 0.000 0.814 167 E CB 0.028 29.727 29.700 -0.001 0.000 0.752 167 E HN 0.377 nan 8.360 nan 0.000 0.466 168 Q N 0.504 120.304 119.800 -0.001 0.000 2.172 168 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 168 Q C 1.862 177.861 176.000 -0.001 0.000 0.964 168 Q CA 0.977 56.780 55.803 -0.001 0.000 0.855 168 Q CB 0.086 28.823 28.738 -0.001 0.000 0.918 168 Q HN 0.469 nan 8.270 nan 0.000 0.444 169 E N 0.551 120.750 120.200 -0.001 0.000 2.204 169 E HA -0.122 4.229 4.350 0.001 0.000 0.194 169 E C 2.091 178.691 176.600 -0.001 0.000 0.989 169 E CA 0.503 56.902 56.400 -0.001 0.000 0.824 169 E CB -0.131 29.568 29.700 -0.001 0.000 0.756 169 E HN 0.312 nan 8.360 nan 0.000 0.477 170 L N 0.725 121.948 121.223 -0.000 0.000 2.141 170 L HA -0.141 4.200 4.340 0.001 0.000 0.209 170 L C 2.340 179.210 176.870 -0.000 0.000 1.094 170 L CA 0.775 55.615 54.840 -0.000 0.000 0.763 170 L CB -0.232 41.827 42.059 -0.000 0.000 0.908 170 L HN 0.156 nan 8.230 nan 0.000 0.437 171 L N -1.192 120.030 121.223 -0.001 0.000 2.240 171 L HA -0.099 4.242 4.340 0.001 0.000 0.211 171 L C 2.198 179.068 176.870 -0.000 0.000 1.106 171 L CA 0.878 55.718 54.840 -0.001 0.000 0.793 171 L CB -0.163 41.895 42.059 -0.001 0.000 0.927 171 L HN 0.275 nan 8.230 nan 0.000 0.446 172 E N -0.829 119.371 120.200 -0.001 0.000 2.476 172 E HA 0.315 4.665 4.350 0.001 0.000 0.193 172 E C 0.636 177.236 176.600 -0.000 0.000 0.966 172 E CA 0.511 56.911 56.400 -0.001 0.000 1.114 172 E CB 0.931 30.630 29.700 -0.001 0.000 1.151 172 E HN 0.209 nan 8.360 nan 0.000 0.487 177 G N 1.521 110.321 108.800 0.000 0.000 2.611 177 G HA2 -0.347 3.613 3.960 0.001 0.000 0.301 177 G HA3 -0.347 3.613 3.960 0.001 0.000 0.301 177 G C 0.902 175.802 174.900 0.000 0.000 1.233 177 G CA 1.042 46.142 45.100 0.000 0.000 0.993 177 G HN 0.874 nan 8.290 nan 0.000 0.553 178 Q N -0.343 119.458 119.800 0.000 0.000 2.282 178 Q HA 0.406 4.747 4.340 0.001 0.000 0.206 178 Q C 2.465 178.465 176.000 0.000 0.000 0.878 178 Q CA 0.302 56.105 55.803 0.000 0.000 0.944 178 Q CB 0.374 29.112 28.738 0.000 0.000 1.100 178 Q HN 0.477 nan 8.270 nan 0.000 0.509 179 L N 0.350 121.573 121.223 0.001 0.000 2.017 179 L HA -0.162 4.179 4.340 0.001 0.000 0.208 179 L C 1.712 178.582 176.870 0.001 0.000 1.073 179 L CA 1.804 56.645 54.840 0.001 0.000 0.745 179 L CB -0.151 41.909 42.059 0.001 0.000 0.894 179 L HN 0.218 nan 8.230 nan 0.000 0.432 180 L N -0.996 120.227 121.223 0.001 0.000 2.131 180 L HA -0.100 4.241 4.340 0.001 0.000 0.206 180 L C 2.610 179.480 176.870 0.000 0.000 1.087 180 L CA 1.152 55.992 54.840 0.000 0.000 0.767 180 L CB -0.777 41.282 42.059 0.000 0.000 0.917 180 L HN 0.431 nan 8.230 nan 0.000 0.441 181 S N 0.049 115.749 115.700 0.000 0.000 2.399 181 S HA -0.112 4.359 4.470 0.001 0.000 0.231 181 S C 2.054 176.655 174.600 0.000 0.000 1.022 181 S CA 0.979 59.179 58.200 0.000 0.000 0.983 181 S CB -0.986 62.214 63.200 -0.000 0.000 0.803 181 S HN 0.448 nan 8.310 nan 0.000 0.480 182 G N 1.903 110.703 108.800 0.001 0.000 2.402 182 G HA2 -0.017 3.944 3.960 0.001 0.000 0.216 182 G HA3 -0.017 3.944 3.960 0.001 0.000 0.216 182 G C 1.384 176.284 174.900 0.001 0.000 1.162 182 G CA 0.787 45.887 45.100 0.001 0.000 0.777 182 G HN 0.551 nan 8.290 nan 0.000 0.539 183 I N 0.393 120.963 120.570 0.001 0.000 2.315 183 I HA -0.127 4.044 4.170 0.001 0.000 0.248 183 I C 2.715 178.833 176.117 0.001 0.000 1.117 183 I CA 0.335 61.636 61.300 0.002 0.000 1.404 183 I CB -0.095 37.906 38.000 0.002 0.000 1.071 183 I HN 0.016 nan 8.210 nan 0.000 0.419 184 V N 0.530 120.445 119.914 0.001 0.000 2.343 184 V HA -0.325 3.796 4.120 0.001 0.000 0.247 184 V C 2.467 178.561 176.094 0.000 0.000 1.051 184 V CA 2.074 64.375 62.300 0.001 0.000 1.036 184 V CB -0.699 31.124 31.823 0.000 0.000 0.654 184 V HN 0.522 nan 8.190 nan 0.000 0.451 185 Q N -0.186 119.614 119.800 0.000 0.000 2.050 185 Q HA -0.298 4.043 4.340 0.001 0.000 0.202 185 Q C 2.381 178.381 176.000 -0.000 0.000 0.980 185 Q CA 2.185 57.987 55.803 -0.000 0.000 0.840 185 Q CB -0.199 28.538 28.738 -0.000 0.000 0.898 185 Q HN 0.711 nan 8.270 nan 0.000 0.424 186 Q N -0.346 119.455 119.800 0.001 0.000 2.170 186 Q HA -0.206 4.135 4.340 0.001 0.000 0.203 186 Q C 1.992 177.993 176.000 0.002 0.000 0.976 186 Q CA 1.408 57.212 55.803 0.001 0.000 0.858 186 Q CB 0.126 28.866 28.738 0.002 0.000 0.907 186 Q HN 0.535 nan 8.270 nan 0.000 0.433 187 Q N -0.137 119.664 119.800 0.002 0.000 2.119 187 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 187 Q C 1.898 177.899 176.000 0.002 0.000 0.972 187 Q CA 1.003 56.807 55.803 0.002 0.000 0.847 187 Q CB -0.154 28.586 28.738 0.002 0.000 0.903 187 Q HN 0.464 nan 8.270 nan 0.000 0.433 188 N N 0.925 119.626 118.700 0.000 0.000 2.149 188 N HA -0.187 4.554 4.740 0.001 0.000 0.188 188 N C 1.539 177.048 175.510 -0.002 0.000 1.019 188 N CA 1.014 54.064 53.050 -0.001 0.000 0.857 188 N CB 0.071 38.557 38.487 -0.002 0.000 0.997 188 N HN 0.151 nan 8.380 nan 0.000 0.426 189 N N 0.799 119.498 118.700 -0.002 0.000 2.270 189 N HA 0.019 4.760 4.740 0.001 0.000 0.181 189 N C 1.913 177.422 175.510 -0.002 0.000 1.016 189 N CA 0.455 53.503 53.050 -0.003 0.000 0.870 189 N CB -0.116 38.370 38.487 -0.002 0.000 0.979 189 N HN 0.261 nan 8.380 nan 0.000 0.431 190 L N -0.268 120.956 121.223 0.001 0.000 2.027 190 L HA -0.106 4.234 4.340 0.001 0.000 0.206 190 L C 2.165 179.038 176.870 0.004 0.000 1.074 190 L CA 0.624 55.466 54.840 0.004 0.000 0.745 190 L CB -0.541 41.522 42.059 0.006 0.000 0.898 190 L HN 0.210 nan 8.230 nan 0.000 0.433 191 L N 0.376 121.602 121.223 0.004 0.000 2.042 191 L HA -0.225 4.115 4.340 0.001 0.000 0.210 191 L C 2.698 179.570 176.870 0.003 0.000 1.076 191 L CA 1.714 56.557 54.840 0.006 0.000 0.749 191 L CB -0.603 41.459 42.059 0.005 0.000 0.893 191 L HN 0.108 nan 8.230 nan 0.000 0.432 192 R N -0.465 120.034 120.500 -0.002 0.000 2.091 192 R HA -0.174 4.167 4.340 0.001 0.000 0.238 192 R C 2.161 178.456 176.300 -0.009 0.000 1.136 192 R CA 1.616 57.710 56.100 -0.009 0.000 0.959 192 R CB -0.464 29.829 30.300 -0.013 0.000 0.856 192 R HN 0.547 nan 8.270 nan 0.000 0.437 193 A N 0.299 123.115 122.820 -0.006 0.000 1.969 193 A HA -0.070 4.251 4.320 0.001 0.000 0.218 193 A C 2.118 179.703 177.584 0.002 0.000 1.169 193 A CA 1.132 53.165 52.037 -0.006 0.000 0.635 193 A CB -0.364 18.634 19.000 -0.005 0.000 0.810 193 A HN 0.366 nan 8.150 nan 0.000 0.445 194 I N -0.448 120.127 120.570 0.009 0.000 2.202 194 I HA -0.249 3.922 4.170 0.001 0.000 0.242 194 I C 2.488 178.620 176.117 0.025 0.000 1.091 194 I CA 1.507 62.818 61.300 0.018 0.000 1.368 194 I CB -0.343 37.669 38.000 0.020 0.000 1.058 194 I HN 0.412 nan 8.210 nan 0.000 0.410 195 E N 0.830 121.042 120.200 0.021 0.000 2.058 195 E HA -0.265 4.086 4.350 0.001 0.000 0.194 195 E C 2.311 178.931 176.600 0.034 0.000 0.997 195 E CA 1.483 57.900 56.400 0.027 0.000 0.801 195 E CB -0.252 29.454 29.700 0.010 0.000 0.746 195 E HN 0.530 nan 8.360 nan 0.000 0.450 196 A N 1.062 123.886 122.820 0.007 0.000 1.933 196 A HA -0.256 4.065 4.320 0.001 0.000 0.218 196 A C 2.048 179.660 177.584 0.046 0.000 1.175 196 A CA 1.417 53.453 52.037 -0.001 0.000 0.628 196 A CB -0.413 18.567 19.000 -0.034 0.000 0.814 196 A HN 0.194 nan 8.150 nan 0.000 0.444 197 Q N -1.420 118.399 119.800 0.031 0.000 2.124 197 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 197 Q C 2.311 178.335 176.000 0.041 0.000 0.977 197 Q CA 1.619 57.441 55.803 0.031 0.000 0.850 197 Q CB -0.140 28.609 28.738 0.019 0.000 0.901 197 Q HN 0.720 nan 8.270 nan 0.000 0.429 198 Q N 0.081 119.911 119.800 0.050 0.000 2.119 198 Q HA -0.202 4.138 4.340 0.001 0.000 0.201 198 Q C 1.655 177.671 176.000 0.027 0.000 0.972 198 Q CA 1.821 57.650 55.803 0.043 0.000 0.847 198 Q CB -0.259 28.519 28.738 0.066 0.000 0.903 198 Q HN 0.517 nan 8.270 nan 0.000 0.433 199 H N -0.632 118.409 119.070 -0.048 0.000 2.319 199 H HA -0.105 4.451 4.556 0.001 0.000 0.299 199 H C 1.766 177.030 175.328 -0.107 0.000 1.092 199 H CA 2.018 58.016 56.048 -0.083 0.000 1.302 199 H CB -0.181 29.549 29.762 -0.054 0.000 1.373 199 H HN 0.318 nan 8.280 nan 0.000 0.497 200 L N -0.212 121.044 121.223 0.055 0.000 2.131 200 L HA -0.082 4.259 4.340 0.001 0.000 0.206 200 L C 2.326 179.171 176.870 -0.042 0.000 1.087 200 L CA 0.870 55.716 54.840 0.009 0.000 0.767 200 L CB -0.368 41.728 42.059 0.062 0.000 0.917 200 L HN 0.436 nan 8.230 nan 0.000 0.441 201 L N -0.200 121.006 121.223 -0.029 0.000 1.990 201 L HA -0.320 4.021 4.340 0.001 0.000 0.213 201 L C 2.625 179.439 176.870 -0.093 0.000 1.072 201 L CA 1.727 56.550 54.840 -0.029 0.000 0.755 201 L CB -0.232 41.818 42.059 -0.014 0.000 0.889 201 L HN 0.369 nan 8.230 nan 0.000 0.432 202 Q N -0.250 119.437 119.800 -0.188 0.000 2.181 202 Q HA -0.247 4.094 4.340 0.001 0.000 0.205 202 Q C 1.918 177.576 176.000 -0.569 0.000 0.980 202 Q CA 1.624 57.206 55.803 -0.368 0.000 0.862 202 Q CB -0.351 28.121 28.738 -0.443 0.000 0.905 202 Q HN 0.429 nan 8.270 nan 0.000 0.429 203 L N -0.051 120.909 121.223 -0.438 0.000 2.093 203 L HA -0.103 4.238 4.340 0.001 0.000 0.208 203 L C 2.218 179.076 176.870 -0.021 0.000 1.085 203 L CA 2.226 56.898 54.840 -0.280 0.000 0.755 203 L CB -0.814 41.141 42.059 -0.173 0.000 0.904 203 L HN 0.525 nan 8.230 nan 0.000 0.435 204 T N -4.800 109.760 114.554 0.009 0.000 2.904 204 T HA -0.104 4.246 4.350 0.001 0.000 0.267 204 T C 1.822 176.636 174.700 0.190 0.000 1.059 204 T CA 1.225 63.393 62.100 0.114 0.000 1.137 204 T CB -0.876 68.069 68.868 0.128 0.000 0.879 204 T HN 0.118 nan 8.240 nan 0.000 0.467 205 V N -0.193 119.812 119.914 0.151 0.000 2.295 205 V HA -0.107 4.014 4.120 0.001 0.000 0.246 205 V C 2.555 178.879 176.094 0.383 0.000 1.049 205 V CA 1.373 63.829 62.300 0.260 0.000 1.024 205 V CB -0.958 30.935 31.823 0.116 0.000 0.648 205 V HN 0.524 nan 8.190 nan 0.000 0.447 206 W N 1.008 122.384 121.300 0.127 0.000 2.338 206 W HA -0.048 4.612 4.660 0.000 0.000 0.304 206 W C 2.585 179.160 176.519 0.093 0.000 1.212 206 W CA 1.329 58.732 57.345 0.097 0.000 1.264 206 W CB -1.558 27.933 29.460 0.052 0.000 1.142 206 W HN 0.338 nan 8.180 nan 0.000 0.512 207 G N 0.091 109.084 108.800 0.322 0.000 2.402 207 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 207 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 207 G C 1.591 176.592 174.900 0.168 0.000 1.162 207 G CA 1.062 46.283 45.100 0.201 0.000 0.777 207 G HN 0.218 nan 8.290 nan 0.000 0.539 208 I N 0.247 120.955 120.570 0.229 0.000 2.315 208 I HA -0.106 4.065 4.170 0.001 0.000 0.248 208 I C 2.728 178.939 176.117 0.155 0.000 1.117 208 I CA 0.988 62.416 61.300 0.213 0.000 1.404 208 I CB -0.083 38.134 38.000 0.362 0.000 1.071 208 I HN 0.085 nan 8.210 nan 0.000 0.419 209 K N 0.405 120.957 120.400 0.253 0.000 2.147 209 K HA -0.189 4.131 4.320 0.001 0.000 0.205 209 K C 2.136 178.759 176.600 0.038 0.000 1.049 209 K CA 1.204 57.596 56.287 0.174 0.000 0.936 209 K CB -0.112 32.545 32.500 0.262 0.000 0.722 209 K HN 0.436 nan 8.250 nan 0.000 0.446 210 Q N 0.548 120.377 119.800 0.048 0.000 2.079 210 Q HA -0.076 4.264 4.340 0.001 0.000 0.200 210 Q C 2.188 178.159 176.000 -0.049 0.000 0.974 210 Q CA 1.019 56.819 55.803 -0.006 0.000 0.840 210 Q CB -0.031 28.715 28.738 0.012 0.000 0.898 210 Q HN 0.282 nan 8.270 nan 0.000 0.430 211 L N 0.533 121.727 121.223 -0.048 0.000 2.056 211 L HA -0.219 4.122 4.340 0.001 0.000 0.207 211 L C 2.715 179.474 176.870 -0.185 0.000 1.078 211 L CA 1.154 55.938 54.840 -0.093 0.000 0.749 211 L CB -0.491 41.529 42.059 -0.065 0.000 0.901 211 L HN 0.333 nan 8.230 nan 0.000 0.433 212 Q N 0.249 119.882 119.800 -0.278 0.000 2.077 212 Q HA -0.291 4.049 4.340 0.001 0.000 0.206 212 Q C 2.269 178.059 176.000 -0.349 0.000 0.989 212 Q CA 2.205 57.702 55.803 -0.509 0.000 0.853 212 Q CB -0.117 28.180 28.738 -0.735 0.000 0.907 212 Q HN 0.543 nan 8.270 nan 0.000 0.418 213 A N 0.823 123.513 122.820 -0.217 0.000 1.908 213 A HA -0.232 4.088 4.320 0.001 0.000 0.218 213 A C 2.085 179.587 177.584 -0.137 0.000 1.181 213 A CA 1.754 53.700 52.037 -0.151 0.000 0.627 213 A CB -0.592 18.350 19.000 -0.096 0.000 0.818 213 A HN 0.395 nan 8.150 nan 0.000 0.445 214 R N -0.629 119.793 120.500 -0.130 0.000 2.115 214 R HA 0.055 4.395 4.340 0.001 0.000 0.230 214 R C 1.768 177.998 176.300 -0.116 0.000 1.111 214 R CA 1.393 57.429 56.100 -0.106 0.000 0.976 214 R CB -0.307 29.939 30.300 -0.092 0.000 0.870 214 R HN 0.585 nan 8.270 nan 0.000 0.445 215 I N 0.095 120.573 120.570 -0.153 0.000 2.480 215 I HA -0.082 4.089 4.170 0.001 0.000 0.251 215 I C 0.781 176.814 176.117 -0.141 0.000 1.124 215 I CA 0.116 61.328 61.300 -0.146 0.000 1.444 215 I CB 0.083 37.980 38.000 -0.172 0.000 1.098 215 I HN 0.058 nan 8.210 nan 0.000 0.428 216 L N 0.000 121.118 121.223 -0.175 0.000 2.949 216 L HA 0.000 4.341 4.340 0.001 0.000 0.249 216 L CA 0.000 54.756 54.840 -0.141 0.000 0.813 216 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502