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 2dxb_1_W DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.613 174.600 0.021 0.000 1.055 3 S CA 0.000 58.213 58.200 0.022 0.000 1.107 3 S CB 0.000 63.210 63.200 0.017 0.000 0.593 4 S N 1.387 117.094 115.700 0.011 0.000 2.383 4 S HA 0.067 4.537 4.470 0.000 0.000 0.227 4 S C 1.818 176.419 174.600 0.001 0.000 1.026 4 S CA 1.361 59.566 58.200 0.008 0.000 0.981 4 S CB -0.445 62.757 63.200 0.003 0.000 0.818 4 S HN 0.532 nan 8.310 nan 0.000 0.472 5 I N 1.863 122.428 120.570 -0.009 0.000 2.202 5 I HA -0.034 4.136 4.170 0.000 0.000 0.242 5 I C 2.530 178.622 176.117 -0.043 0.000 1.091 5 I CA 1.107 62.390 61.300 -0.028 0.000 1.368 5 I CB -1.327 36.653 38.000 -0.034 0.000 1.058 5 I HN 0.281 nan 8.210 nan 0.000 0.410 6 R N 1.132 121.615 120.500 -0.028 0.000 2.120 6 R HA -0.143 4.197 4.340 0.000 0.000 0.234 6 R C 2.030 178.334 176.300 0.006 0.000 1.123 6 R CA 0.974 57.045 56.100 -0.048 0.000 0.975 6 R CB -0.628 29.699 30.300 0.045 0.000 0.866 6 R HN 0.542 nan 8.270 nan 0.000 0.446 7 E N 0.341 120.575 120.200 0.057 0.000 2.072 7 E HA -0.193 4.157 4.350 0.000 0.000 0.191 7 E C 1.891 178.524 176.600 0.054 0.000 0.985 7 E CA 0.983 57.435 56.400 0.087 0.000 0.801 7 E CB -0.026 29.708 29.700 0.056 0.000 0.750 7 E HN 0.435 nan 8.360 nan 0.000 0.452 8 E N 0.605 120.813 120.200 0.013 0.000 2.106 8 E HA -0.148 4.202 4.350 0.000 0.000 0.192 8 E C 2.051 178.654 176.600 0.004 0.000 0.984 8 E CA 0.737 57.144 56.400 0.012 0.000 0.806 8 E CB 0.204 29.898 29.700 -0.009 0.000 0.750 8 E HN 0.001 nan 8.360 nan 0.000 0.458 9 V N 1.178 121.044 119.914 -0.080 0.000 2.261 9 V HA -0.271 3.849 4.120 0.000 0.000 0.246 9 V C 2.236 178.265 176.094 -0.107 0.000 1.047 9 V CA 2.135 64.346 62.300 -0.149 0.000 1.015 9 V CB -0.649 30.989 31.823 -0.309 0.000 0.642 9 V HN 0.465 nan 8.190 nan 0.000 0.446 10 H N -0.399 118.698 119.070 0.045 0.000 2.423 10 H HA -0.056 4.500 4.556 0.000 0.000 0.297 10 H C 2.490 177.842 175.328 0.039 0.000 1.075 10 H CA 1.345 57.415 56.048 0.036 0.000 1.342 10 H CB -0.150 29.621 29.762 0.015 0.000 1.395 10 H HN 0.315 nan 8.280 nan 0.000 0.530 11 R N -0.082 120.501 120.500 0.138 0.000 2.092 11 R HA -0.122 4.219 4.340 0.000 0.000 0.231 11 R C 2.301 178.651 176.300 0.083 0.000 1.119 11 R CA 0.774 56.928 56.100 0.091 0.000 0.970 11 R CB -0.200 30.142 30.300 0.071 0.000 0.864 11 R HN 0.452 nan 8.270 nan 0.000 0.440 12 H N 0.783 119.857 119.070 0.006 0.000 2.326 12 H HA -0.075 4.481 4.556 0.000 0.000 0.301 12 H C 2.011 177.341 175.328 0.004 0.000 1.081 12 H CA 1.427 57.473 56.048 -0.004 0.000 1.334 12 H CB 0.007 29.756 29.762 -0.022 0.000 1.385 12 H HN 0.155 nan 8.280 nan 0.000 0.504 13 L N -0.073 121.194 121.223 0.074 0.000 2.191 13 L HA -0.111 4.229 4.340 0.000 0.000 0.212 13 L C 2.859 179.714 176.870 -0.024 0.000 1.103 13 L CA 0.997 55.854 54.840 0.027 0.000 0.769 13 L CB -0.524 41.594 42.059 0.097 0.000 0.908 13 L HN 0.340 nan 8.230 nan 0.000 0.438 14 G N -0.963 107.832 108.800 -0.008 0.000 2.396 14 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 14 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 14 G C 1.579 176.448 174.900 -0.052 0.000 1.166 14 G CA 0.879 45.969 45.100 -0.017 0.000 0.793 14 G HN 0.238 nan 8.290 nan 0.000 0.533 15 T N 1.579 116.083 114.554 -0.083 0.000 2.777 15 T HA -0.144 4.207 4.350 0.000 0.000 0.266 15 T C 2.693 177.315 174.700 -0.131 0.000 1.040 15 T CA 1.742 63.784 62.100 -0.097 0.000 1.141 15 T CB -0.484 68.325 68.868 -0.100 0.000 0.868 15 T HN 0.302 nan 8.240 nan 0.000 0.444 16 V N 1.015 120.796 119.914 -0.220 0.000 2.688 16 V HA -0.052 4.068 4.120 0.000 0.000 0.256 16 V C 2.620 178.657 176.094 -0.096 0.000 1.084 16 V CA 1.356 63.544 62.300 -0.186 0.000 1.103 16 V CB -1.640 30.036 31.823 -0.246 0.000 0.688 16 V HN 0.435 nan 8.190 nan 0.000 0.480 17 A N 0.795 123.570 122.820 -0.075 0.000 2.019 17 A HA 0.000 4.320 4.320 0.000 0.000 0.219 17 A C 2.191 179.756 177.584 -0.033 0.000 1.164 17 A CA 1.955 53.967 52.037 -0.041 0.000 0.644 17 A CB -0.621 18.362 19.000 -0.029 0.000 0.805 17 A HN 0.608 nan 8.150 nan 0.000 0.449 18 L N -1.317 119.882 121.223 -0.039 0.000 2.275 18 L HA -0.084 4.256 4.340 0.000 0.000 0.215 18 L C 2.125 178.976 176.870 -0.031 0.000 1.119 18 L CA 0.957 55.778 54.840 -0.031 0.000 0.790 18 L CB -0.386 41.654 42.059 -0.032 0.000 0.919 18 L HN 0.431 nan 8.230 nan 0.000 0.443 19 M N -0.913 118.664 119.600 -0.037 0.000 2.431 19 M HA 0.069 4.550 4.480 0.000 0.000 0.237 19 M C 0.456 176.743 176.300 -0.022 0.000 1.130 19 M CA -0.212 55.069 55.300 -0.031 0.000 1.002 19 M CB 0.063 32.642 32.600 -0.035 0.000 1.524 19 M HN 0.009 nan 8.290 nan 0.000 0.482 20 Q N 3.300 123.090 119.800 -0.018 0.000 2.264 20 Q HA 0.100 4.440 4.340 0.000 0.000 0.296 20 Q C -2.277 173.723 176.000 0.000 0.000 1.103 20 Q CA -0.635 55.163 55.803 -0.007 0.000 0.967 20 Q CB 0.104 28.840 28.738 -0.003 0.000 1.090 20 Q HN 0.079 nan 8.270 nan 0.000 0.379 21 P HA 0.369 nan 4.420 nan 0.000 0.269 21 P C -1.503 175.810 177.300 0.021 0.000 1.209 21 P CA -0.013 63.093 63.100 0.010 0.000 0.776 21 P CB 1.141 32.846 31.700 0.009 0.000 0.876 22 A N 1.696 124.537 122.820 0.034 0.000 2.601 22 A HA 0.555 4.875 4.320 0.000 0.000 0.291 22 A C -1.651 175.974 177.584 0.069 0.000 1.075 22 A CA -0.693 51.375 52.037 0.052 0.000 0.671 22 A CB 0.754 19.797 19.000 0.072 0.000 1.277 22 A HN 0.409 nan 8.150 nan 0.000 0.417 23 L N 2.660 123.922 121.223 0.065 0.000 2.270 23 L HA 0.317 4.658 4.340 0.000 0.000 0.286 23 L C -0.096 176.829 176.870 0.093 0.000 1.059 23 L CA -0.300 54.580 54.840 0.067 0.000 0.839 23 L CB 0.512 42.593 42.059 0.038 0.000 1.221 23 L HN 0.770 nan 8.230 nan 0.000 0.431 24 H N 5.149 124.227 119.070 0.014 0.000 2.741 24 H HA 0.146 4.702 4.556 0.000 0.000 0.282 24 H C -0.797 174.543 175.328 0.021 0.000 1.122 24 H CA -0.232 55.825 56.048 0.015 0.000 1.293 24 H CB 1.090 30.862 29.762 0.015 0.000 1.415 24 H HN 0.587 nan 8.280 nan 0.000 0.472 25 Q N 5.621 125.319 119.800 -0.170 0.000 2.430 25 Q HA 0.166 4.506 4.340 0.000 0.000 0.245 25 Q C -0.625 175.265 176.000 -0.184 0.000 1.021 25 Q CA -0.739 55.004 55.803 -0.099 0.000 0.867 25 Q CB 0.751 29.458 28.738 -0.052 0.000 1.210 25 Q HN 0.690 nan 8.270 nan 0.000 0.487 26 Q N 1.767 121.505 119.800 -0.103 0.000 2.352 26 Q HA 0.128 4.468 4.340 0.000 0.000 0.260 26 Q C -0.176 175.689 176.000 -0.224 0.000 0.976 26 Q CA 0.275 55.979 55.803 -0.165 0.000 0.881 26 Q CB 0.858 29.581 28.738 -0.025 0.000 1.235 26 Q HN 0.582 nan 8.270 nan 0.000 0.419 27 T N -0.724 113.635 114.554 -0.325 0.000 2.767 27 T HA 0.318 4.668 4.350 0.000 0.000 0.284 27 T C -0.326 174.105 174.700 -0.448 0.000 0.973 27 T CA -0.810 61.142 62.100 -0.245 0.000 0.996 27 T CB 0.743 69.551 68.868 -0.100 0.000 0.927 27 T HN 0.509 nan 8.240 nan 0.000 0.456 28 H N 2.414 121.481 119.070 -0.006 0.000 2.380 28 H HA 0.502 5.058 4.556 0.000 0.000 0.231 28 H C 0.774 176.089 175.328 -0.021 0.000 1.415 28 H CA -0.159 55.883 56.048 -0.009 0.000 1.433 28 H CB 0.362 30.125 29.762 0.002 0.000 1.544 28 H HN 1.169 nan 8.280 nan 0.000 0.503 29 A N 2.767 125.597 122.820 0.018 0.000 2.416 29 A HA -0.156 4.164 4.320 0.000 0.000 0.293 29 A C -1.739 175.846 177.584 0.001 0.000 1.452 29 A CA -0.274 51.756 52.037 -0.012 0.000 0.738 29 A CB -1.534 17.470 19.000 0.008 0.000 1.123 29 A HN 0.456 nan 8.150 nan 0.000 0.389 30 P HA 0.493 nan 4.420 nan 0.000 0.271 30 P C 0.354 177.657 177.300 0.005 0.000 1.233 30 P CA 0.338 63.444 63.100 0.009 0.000 0.789 30 P CB 0.657 32.364 31.700 0.011 0.000 0.951 31 A N 2.521 125.351 122.820 0.017 0.000 2.386 31 A HA 0.309 4.630 4.320 0.000 0.000 0.248 31 A C -1.254 176.344 177.584 0.023 0.000 1.082 31 A CA -1.096 50.951 52.037 0.017 0.000 0.789 31 A CB -0.938 18.073 19.000 0.018 0.000 1.025 31 A HN 0.370 nan 8.150 nan 0.000 0.490 32 P HA -0.184 nan 4.420 nan 0.000 0.216 32 P C 1.459 178.784 177.300 0.041 0.000 1.150 32 P CA 2.283 65.406 63.100 0.038 0.000 0.843 32 P CB -0.136 31.582 31.700 0.029 0.000 0.787 33 T N -3.736 110.836 114.554 0.031 0.000 3.098 33 T HA -0.054 4.296 4.350 0.000 0.000 0.266 33 T C 1.195 175.919 174.700 0.039 0.000 1.145 33 T CA 0.844 62.962 62.100 0.030 0.000 1.092 33 T CB -0.509 68.372 68.868 0.022 0.000 0.908 33 T HN 0.059 nan 8.240 nan 0.000 0.526 34 E N 0.470 120.697 120.200 0.045 0.000 2.474 34 E HA 0.250 4.600 4.350 0.000 0.000 0.195 34 E C 0.116 176.762 176.600 0.076 0.000 1.039 34 E CA -0.103 56.329 56.400 0.053 0.000 0.881 34 E CB 0.324 30.052 29.700 0.046 0.000 0.970 34 E HN 0.500 nan 8.360 nan 0.000 0.486 35 I N 2.896 123.519 120.570 0.090 0.000 2.307 35 I HA 0.102 4.272 4.170 0.000 0.000 0.289 35 I C 0.823 177.022 176.117 0.137 0.000 1.021 35 I CA -0.296 61.088 61.300 0.139 0.000 1.224 35 I CB 0.455 38.560 38.000 0.175 0.000 1.376 35 I HN -0.155 nan 8.210 nan 0.000 0.470 36 T N 1.411 116.045 114.554 0.134 0.000 2.788 36 T HA 0.150 4.500 4.350 0.000 0.000 0.280 36 T C 1.290 176.093 174.700 0.172 0.000 0.984 36 T CA -0.128 62.047 62.100 0.125 0.000 0.972 36 T CB 1.175 70.101 68.868 0.097 0.000 1.039 36 T HN 0.621 nan 8.240 nan 0.000 0.530 37 H N 0.392 119.509 119.070 0.078 0.000 2.353 37 H HA -0.048 4.508 4.556 0.000 0.000 0.300 37 H C 2.012 177.429 175.328 0.149 0.000 1.090 37 H CA 2.599 58.706 56.048 0.097 0.000 1.327 37 H CB -0.863 28.920 29.762 0.035 0.000 1.383 37 H HN 0.697 nan 8.280 nan 0.000 0.508 38 T N 0.877 115.432 114.554 0.002 0.000 2.684 38 T HA -0.149 4.201 4.350 0.000 0.000 0.267 38 T C 2.256 176.912 174.700 -0.072 0.000 1.036 38 T CA 1.602 63.664 62.100 -0.064 0.000 1.148 38 T CB -0.379 68.492 68.868 0.004 0.000 0.863 38 T HN 0.253 nan 8.240 nan 0.000 0.436 39 L N -0.362 120.865 121.223 0.006 0.000 2.093 39 L HA 0.000 4.340 4.340 0.000 0.000 0.208 39 L C 2.255 179.183 176.870 0.096 0.000 1.085 39 L CA 1.098 55.942 54.840 0.007 0.000 0.755 39 L CB -0.482 41.656 42.059 0.131 0.000 0.904 39 L HN 0.212 nan 8.230 nan 0.000 0.435 40 F N 0.857 120.813 119.950 0.009 0.000 2.102 40 F HA -0.254 4.273 4.527 0.000 0.000 0.298 40 F C 2.834 178.603 175.800 -0.051 0.000 1.105 40 F CA 1.672 59.689 58.000 0.028 0.000 1.239 40 F CB -0.162 38.838 39.000 0.001 0.000 0.991 40 F HN -0.118 nan 8.300 nan 0.000 0.474 41 R N 0.241 120.714 120.500 -0.045 0.000 2.096 41 R HA -0.124 4.216 4.340 0.000 0.000 0.235 41 R C 2.301 178.510 176.300 -0.153 0.000 1.127 41 R CA 1.257 57.283 56.100 -0.124 0.000 0.968 41 R CB -0.570 29.602 30.300 -0.214 0.000 0.861 41 R HN 0.369 nan 8.270 nan 0.000 0.440 42 A N -0.103 122.609 122.820 -0.179 0.000 1.898 42 A HA -0.153 4.167 4.320 0.000 0.000 0.216 42 A C 1.807 179.235 177.584 -0.261 0.000 1.181 42 A CA 1.065 52.961 52.037 -0.235 0.000 0.620 42 A CB -0.675 18.132 19.000 -0.321 0.000 0.819 42 A HN 0.444 nan 8.150 nan 0.000 0.442 43 Y N 0.905 121.096 120.300 -0.182 0.000 2.263 43 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 43 Y C 2.821 178.572 175.900 -0.248 0.000 1.130 43 Y CA 1.652 59.632 58.100 -0.201 0.000 1.179 43 Y CB -0.577 37.755 38.460 -0.214 0.000 0.998 43 Y HN 0.464 nan 8.280 nan 0.000 0.532 44 T N -0.862 113.571 114.554 -0.202 0.000 3.144 44 T HA 0.112 4.462 4.350 0.000 0.000 0.249 44 T C 0.698 175.314 174.700 -0.140 0.000 1.089 44 T CA -0.595 61.365 62.100 -0.233 0.000 0.989 44 T CB -0.505 68.112 68.868 -0.419 0.000 0.992 44 T HN 0.241 nan 8.240 nan 0.000 0.540 45 R N 1.213 121.643 120.500 -0.116 0.000 2.863 45 R HA 0.397 4.737 4.340 0.000 0.000 0.273 45 R C -0.130 176.116 176.300 -0.091 0.000 1.057 45 R CA -0.649 55.400 56.100 -0.084 0.000 1.191 45 R CB 0.008 30.259 30.300 -0.080 0.000 1.104 45 R HN 0.140 nan 8.270 nan 0.000 0.519 46 V N -1.520 118.351 119.914 -0.072 0.000 2.385 46 V HA 0.233 4.353 4.120 0.000 0.000 0.269 46 V C -2.017 174.000 176.094 -0.129 0.000 1.043 46 V CA -2.203 60.017 62.300 -0.133 0.000 0.906 46 V CB 1.134 32.893 31.823 -0.106 0.000 0.995 46 V HN 0.682 nan 8.190 nan 0.000 0.467 47 P HA -0.208 nan 4.420 nan 0.000 0.217 47 P C 1.359 178.358 177.300 -0.501 0.000 1.148 47 P CA 2.351 65.209 63.100 -0.403 0.000 0.834 47 P CB -0.222 31.124 31.700 -0.590 0.000 0.783 48 H N -2.775 115.933 119.070 -0.603 0.000 2.559 48 H HA 0.050 4.606 4.556 0.000 0.000 0.273 48 H C 0.385 175.660 175.328 -0.089 0.000 1.000 48 H CA -0.099 55.745 56.048 -0.341 0.000 1.195 48 H CB -0.401 29.244 29.762 -0.194 0.000 1.368 48 H HN -0.019 nan 8.280 nan 0.000 0.592 49 D N 2.208 122.664 120.400 0.094 0.000 2.558 49 D HA 0.002 4.642 4.640 0.000 0.000 0.221 49 D C 1.248 177.549 176.300 0.001 0.000 1.143 49 D CA -0.240 53.743 54.000 -0.030 0.000 1.010 49 D CB 0.689 41.494 40.800 0.009 0.000 1.068 49 D HN 0.401 nan 8.370 nan 0.000 0.511 50 V N 0.871 120.798 119.914 0.021 0.000 3.621 50 V HA 0.461 4.581 4.120 0.000 0.000 0.285 50 V C 1.151 177.258 176.094 0.021 0.000 1.346 50 V CA 0.046 62.372 62.300 0.043 0.000 1.104 50 V CB -0.230 31.652 31.823 0.099 0.000 0.913 50 V HN 0.323 nan 8.190 nan 0.000 0.432 51 G N 0.586 109.385 108.800 -0.001 0.000 2.272 51 G HA2 0.422 4.383 3.960 0.000 0.000 0.247 51 G HA3 0.422 4.383 3.960 0.000 0.000 0.247 51 G C 1.179 176.078 174.900 -0.002 0.000 1.272 51 G CA 0.600 45.697 45.100 -0.005 0.000 0.921 51 G HN 1.616 nan 8.290 nan 0.000 0.495 52 G N 1.774 110.577 108.800 0.004 0.000 2.213 52 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 52 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 52 G C 0.304 175.208 174.900 0.007 0.000 0.991 52 G CA 0.249 45.352 45.100 0.004 0.000 0.629 52 G HN 0.777 nan 8.290 nan 0.000 0.517 53 E N 1.033 121.239 120.200 0.011 0.000 2.373 53 E HA 0.510 4.860 4.350 0.000 0.000 0.267 53 E C 0.823 177.431 176.600 0.014 0.000 1.032 53 E CA 0.074 56.481 56.400 0.012 0.000 0.889 53 E CB 0.989 30.700 29.700 0.018 0.000 0.984 53 E HN 0.690 nan 8.360 nan 0.000 0.425 54 A N 3.216 126.042 122.820 0.010 0.000 2.462 54 A HA 0.147 4.467 4.320 0.000 0.000 0.243 54 A C -0.088 177.504 177.584 0.014 0.000 1.076 54 A CA 0.106 52.149 52.037 0.011 0.000 0.773 54 A CB 0.450 19.454 19.000 0.007 0.000 1.010 54 A HN 0.626 nan 8.150 nan 0.000 0.493 55 D N -0.303 120.105 120.400 0.014 0.000 2.615 55 D HA 0.452 5.092 4.640 0.000 0.000 0.267 55 D C -0.611 175.691 176.300 0.004 0.000 1.236 55 D CA 0.019 54.028 54.000 0.014 0.000 0.839 55 D CB 2.105 42.920 40.800 0.025 0.000 1.380 55 D HN 0.690 nan 8.370 nan 0.000 0.433 56 V N -0.732 119.178 119.914 -0.006 0.000 3.134 56 V HA 0.807 4.927 4.120 0.000 0.000 0.313 56 V C -2.387 173.678 176.094 -0.048 0.000 1.069 56 V CA -1.314 60.973 62.300 -0.021 0.000 1.048 56 V CB 0.627 32.437 31.823 -0.022 0.000 1.119 56 V HN 0.433 nan 8.190 nan 0.000 0.461 57 P HA 0.601 nan 4.420 nan 0.000 0.280 57 P C -0.628 176.571 177.300 -0.168 0.000 1.244 57 P CA -0.189 62.841 63.100 -0.117 0.000 0.784 57 P CB 0.584 32.233 31.700 -0.084 0.000 0.913 58 I N -2.244 118.137 120.570 -0.315 0.000 2.828 58 I HA 0.516 4.686 4.170 0.000 0.000 0.302 58 I C -0.310 175.539 176.117 -0.447 0.000 1.101 58 I CA -1.281 59.833 61.300 -0.310 0.000 1.031 58 I CB 2.643 40.488 38.000 -0.259 0.000 1.231 58 I HN 0.155 nan 8.210 nan 0.000 0.427 59 E N 3.652 123.708 120.200 -0.240 0.000 2.003 59 E HA 0.184 4.535 4.350 0.000 0.000 0.279 59 E C -1.251 175.296 176.600 -0.088 0.000 1.132 59 E CA -0.554 55.746 56.400 -0.167 0.000 0.888 59 E CB 0.350 30.005 29.700 -0.075 0.000 1.056 59 E HN 0.484 nan 8.360 nan 0.000 0.399 60 Y N 4.074 124.373 120.300 -0.003 0.000 2.702 60 Y HA -0.025 4.525 4.550 0.000 0.000 0.336 60 Y C 0.934 176.830 175.900 -0.008 0.000 1.235 60 Y CA 0.254 58.321 58.100 -0.054 0.000 1.492 60 Y CB 0.334 38.742 38.460 -0.087 0.000 1.308 60 Y HN 0.460 nan 8.280 nan 0.000 0.589 61 H N 0.180 119.332 119.070 0.138 0.000 2.894 61 H HA 0.549 5.105 4.556 0.000 0.000 0.368 61 H C -0.974 174.363 175.328 0.014 0.000 1.181 61 H CA -1.132 54.945 56.048 0.049 0.000 1.146 61 H CB 1.544 31.318 29.762 0.021 0.000 1.839 61 H HN 0.488 nan 8.280 nan 0.000 0.557 62 E N 0.922 121.193 120.200 0.118 0.000 2.280 62 E HA 0.343 4.693 4.350 0.000 0.000 0.261 62 E C -0.563 176.121 176.600 0.141 0.000 1.088 62 E CA -0.801 55.620 56.400 0.035 0.000 0.915 62 E CB 2.194 31.902 29.700 0.013 0.000 1.141 62 E HN 0.545 nan 8.360 nan 0.000 0.433 63 K N 0.957 121.390 120.400 0.055 0.000 2.535 63 K HA 0.191 4.511 4.320 0.000 0.000 0.251 63 K C -0.946 175.653 176.600 -0.002 0.000 0.942 63 K CA -0.363 55.964 56.287 0.067 0.000 0.798 63 K CB 1.501 34.054 32.500 0.089 0.000 1.267 63 K HN 0.332 nan 8.250 nan 0.000 0.434 64 E N 1.962 122.159 120.200 -0.006 0.000 2.398 64 E HA -0.055 4.295 4.350 0.000 0.000 0.263 64 E C -0.530 176.033 176.600 -0.063 0.000 1.046 64 E CA 0.114 56.494 56.400 -0.032 0.000 0.908 64 E CB 0.930 30.616 29.700 -0.023 0.000 0.963 64 E HN 0.418 nan 8.360 nan 0.000 0.431 65 E N 2.546 122.690 120.200 -0.094 0.000 2.289 65 E HA -0.003 4.347 4.350 0.000 0.000 0.278 65 E C -0.451 176.038 176.600 -0.184 0.000 1.032 65 E CA -0.456 55.848 56.400 -0.160 0.000 0.854 65 E CB 0.698 30.292 29.700 -0.177 0.000 1.046 65 E HN 0.297 nan 8.360 nan 0.000 0.409 66 E N 3.886 123.902 120.200 -0.307 0.000 2.373 66 E HA 0.046 4.396 4.350 0.000 0.000 0.263 66 E C 1.230 177.677 176.600 -0.255 0.000 1.073 66 E CA -0.058 56.162 56.400 -0.299 0.000 0.894 66 E CB 1.056 30.385 29.700 -0.619 0.000 1.008 66 E HN 0.651 nan 8.360 nan 0.000 0.420 67 I N 1.375 121.935 120.570 -0.018 0.000 2.286 67 I HA -0.241 3.929 4.170 0.000 0.000 0.248 67 I C 2.321 178.550 176.117 0.187 0.000 1.115 67 I CA 1.062 62.416 61.300 0.090 0.000 1.392 67 I CB -0.264 37.860 38.000 0.206 0.000 1.065 67 I HN 0.670 nan 8.210 nan 0.000 0.418 68 W N 1.754 123.181 121.300 0.212 0.000 2.467 68 W HA -0.061 4.599 4.660 0.000 0.000 0.275 68 W C 1.617 178.120 176.519 -0.027 0.000 1.239 68 W CA 0.525 57.962 57.345 0.154 0.000 1.266 68 W CB -0.892 28.546 29.460 -0.037 0.000 1.112 68 W HN 0.191 nan 8.180 nan 0.000 0.576 69 E N 1.169 120.871 120.200 -0.830 0.000 2.046 69 E HA -0.211 4.139 4.350 0.000 0.000 0.190 69 E C 2.262 178.383 176.600 -0.798 0.000 0.982 69 E CA 1.448 57.133 56.400 -1.191 0.000 0.800 69 E CB -0.465 28.384 29.700 -1.419 0.000 0.756 69 E HN 0.129 nan 8.360 nan 0.000 0.449 70 L N 1.931 122.881 121.223 -0.456 0.000 2.046 70 L HA -0.160 4.180 4.340 0.000 0.000 0.208 70 L C 1.610 178.457 176.870 -0.039 0.000 1.077 70 L CA 1.737 56.447 54.840 -0.216 0.000 0.747 70 L CB -0.512 41.472 42.059 -0.126 0.000 0.896 70 L HN 0.004 nan 8.230 nan 0.000 0.432 71 N N -0.859 117.850 118.700 0.014 0.000 2.166 71 N HA -0.140 4.600 4.740 0.000 0.000 0.186 71 N C 1.709 177.299 175.510 0.133 0.000 1.019 71 N CA 1.805 54.918 53.050 0.104 0.000 0.856 71 N CB -0.427 38.170 38.487 0.183 0.000 0.993 71 N HN 0.439 nan 8.380 nan 0.000 0.426 72 T N 0.906 115.539 114.554 0.132 0.000 2.737 72 T HA -0.095 4.255 4.350 0.000 0.000 0.265 72 T C 1.637 176.474 174.700 0.229 0.000 1.038 72 T CA 0.646 62.876 62.100 0.216 0.000 1.144 72 T CB -0.407 68.634 68.868 0.289 0.000 0.866 72 T HN 0.176 nan 8.240 nan 0.000 0.434 73 F N 2.374 122.278 119.950 -0.077 0.000 2.095 73 F HA -0.079 4.448 4.527 0.000 0.000 0.298 73 F C 2.439 178.323 175.800 0.140 0.000 1.104 73 F CA 1.110 59.106 58.000 -0.007 0.000 1.232 73 F CB -0.805 38.079 39.000 -0.192 0.000 0.987 73 F HN 0.143 nan 8.300 nan 0.000 0.475 74 A N -0.725 122.120 122.820 0.043 0.000 1.933 74 A HA -0.166 4.154 4.320 0.000 0.000 0.218 74 A C 2.204 179.813 177.584 0.041 0.000 1.175 74 A CA 2.224 54.258 52.037 -0.005 0.000 0.628 74 A CB -1.435 17.617 19.000 0.086 0.000 0.814 74 A HN 0.454 nan 8.150 nan 0.000 0.444 75 T N -0.762 113.854 114.554 0.102 0.000 2.708 75 T HA -0.188 4.163 4.350 0.000 0.000 0.266 75 T C 1.913 176.717 174.700 0.174 0.000 1.037 75 T CA 1.661 63.835 62.100 0.124 0.000 1.146 75 T CB -0.636 68.316 68.868 0.141 0.000 0.865 75 T HN 0.589 nan 8.240 nan 0.000 0.435 76 C N 1.461 120.922 119.300 0.269 0.000 2.425 76 C HA 0.003 4.463 4.460 0.000 0.000 0.277 76 C C 2.820 178.030 174.990 0.368 0.000 1.280 76 C CA 0.307 59.605 59.018 0.466 0.000 1.744 76 C CB -0.844 27.277 27.740 0.636 0.000 1.989 76 C HN 0.514 nan 8.230 nan 0.000 0.491 77 E N -0.234 120.021 120.200 0.092 0.000 2.107 77 E HA -0.127 4.223 4.350 0.000 0.000 0.191 77 E C 2.171 178.901 176.600 0.216 0.000 0.982 77 E CA 0.972 57.399 56.400 0.046 0.000 0.809 77 E CB -0.448 29.119 29.700 -0.221 0.000 0.756 77 E HN 0.661 nan 8.360 nan 0.000 0.459 78 C N 0.597 120.030 119.300 0.222 0.000 2.440 78 C HA -0.013 4.447 4.460 0.000 0.000 0.278 78 C C 2.805 177.908 174.990 0.188 0.000 1.295 78 C CA 0.201 59.393 59.018 0.290 0.000 1.738 78 C CB -1.032 26.816 27.740 0.181 0.000 1.987 78 C HN 0.361 nan 8.230 nan 0.000 0.492 79 L N 0.838 122.152 121.223 0.152 0.000 2.083 79 L HA -0.154 4.186 4.340 0.000 0.000 0.209 79 L C 2.803 179.797 176.870 0.206 0.000 1.083 79 L CA 1.597 56.448 54.840 0.018 0.000 0.752 79 L CB -0.614 41.318 42.059 -0.212 0.000 0.899 79 L HN 0.355 nan 8.230 nan 0.000 0.433 80 A N -0.802 122.309 122.820 0.486 0.000 1.898 80 A HA -0.230 4.090 4.320 0.000 0.000 0.214 80 A C 1.994 179.786 177.584 0.347 0.000 1.183 80 A CA 0.911 53.244 52.037 0.494 0.000 0.622 80 A CB -0.926 18.268 19.000 0.323 0.000 0.824 80 A HN 0.597 nan 8.150 nan 0.000 0.444 81 W N 1.396 122.756 121.300 0.099 0.000 2.321 81 W HA -0.140 4.521 4.660 0.000 0.000 0.306 81 W C 1.256 177.796 176.519 0.036 0.000 1.217 81 W CA 1.758 59.133 57.345 0.051 0.000 1.257 81 W CB -0.214 29.264 29.460 0.029 0.000 1.145 81 W HN 0.143 nan 8.180 nan 0.000 0.509 82 R N 0.307 120.829 120.500 0.037 0.000 2.363 82 R HA 0.206 4.546 4.340 0.000 0.000 0.236 82 R C 1.539 177.810 176.300 -0.049 0.000 0.966 82 R CA 0.529 56.539 56.100 -0.149 0.000 1.100 82 R CB -1.118 29.015 30.300 -0.279 0.000 1.125 82 R HN 0.308 nan 8.270 nan 0.000 0.514 83 G N 0.132 108.972 108.800 0.068 0.000 2.153 83 G HA2 -0.285 3.676 3.960 0.000 0.000 0.252 83 G HA3 -0.285 3.676 3.960 0.000 0.000 0.252 83 G C 0.870 175.823 174.900 0.089 0.000 0.994 83 G CA 0.444 45.598 45.100 0.091 0.000 0.698 83 G HN 0.262 nan 8.290 nan 0.000 0.521 84 V N -1.085 118.845 119.914 0.026 0.000 2.667 84 V HA 0.241 4.361 4.120 0.000 0.000 0.252 84 V C 1.139 177.339 176.094 0.177 0.000 1.065 84 V CA 2.390 64.668 62.300 -0.036 0.000 1.083 84 V CB -0.703 30.906 31.823 -0.358 0.000 0.692 84 V HN 1.105 nan 8.190 nan 0.000 0.468 85 W N -1.460 119.879 121.300 0.065 0.000 2.982 85 W HA 0.556 5.216 4.660 0.000 0.000 0.344 85 W C -0.628 175.917 176.519 0.044 0.000 1.215 85 W CA -1.063 56.317 57.345 0.058 0.000 1.182 85 W CB -0.048 29.442 29.460 0.051 0.000 1.437 85 W HN -0.077 nan 8.180 nan 0.000 0.570 86 T N -1.701 112.953 114.554 0.167 0.000 2.944 86 T HA 0.624 4.974 4.350 0.000 0.000 0.284 86 T C 1.004 175.532 174.700 -0.287 0.000 1.010 86 T CA 0.105 62.199 62.100 -0.011 0.000 1.025 86 T CB 1.670 70.540 68.868 0.003 0.000 1.079 86 T HN 1.215 nan 8.240 nan 0.000 0.516 87 A N 0.272 122.939 122.820 -0.255 0.000 1.972 87 A HA -0.040 4.280 4.320 0.000 0.000 0.219 87 A C 2.266 179.643 177.584 -0.344 0.000 1.169 87 A CA 1.047 52.864 52.037 -0.366 0.000 0.635 87 A CB -0.851 18.034 19.000 -0.192 0.000 0.810 87 A HN 0.853 nan 8.150 nan 0.000 0.446 88 E N 0.253 120.330 120.200 -0.205 0.000 2.110 88 E HA -0.168 4.183 4.350 0.000 0.000 0.193 88 E C 1.914 178.406 176.600 -0.180 0.000 0.988 88 E CA 1.309 57.615 56.400 -0.156 0.000 0.804 88 E CB -0.282 29.370 29.700 -0.081 0.000 0.745 88 E HN 0.788 nan 8.360 nan 0.000 0.458 89 E N 0.253 120.346 120.200 -0.178 0.000 2.106 89 E HA -0.168 4.182 4.350 0.000 0.000 0.192 89 E C 2.228 178.683 176.600 -0.240 0.000 0.984 89 E CA 0.650 56.981 56.400 -0.115 0.000 0.806 89 E CB -0.125 29.595 29.700 0.032 0.000 0.750 89 E HN 0.095 nan 8.360 nan 0.000 0.458 90 R N 1.449 121.578 120.500 -0.618 0.000 2.070 90 R HA -0.132 4.208 4.340 0.000 0.000 0.233 90 R C 2.309 178.296 176.300 -0.521 0.000 1.137 90 R CA 1.382 56.914 56.100 -0.946 0.000 0.945 90 R CB -0.010 29.313 30.300 -1.629 0.000 0.845 90 R HN 0.038 nan 8.270 nan 0.000 0.430 91 R N 0.060 120.299 120.500 -0.436 0.000 2.083 91 R HA -0.157 4.183 4.340 0.000 0.000 0.237 91 R C 2.544 178.712 176.300 -0.219 0.000 1.137 91 R CA 1.509 57.430 56.100 -0.298 0.000 0.951 91 R CB -0.561 29.627 30.300 -0.187 0.000 0.851 91 R HN 0.232 nan 8.270 nan 0.000 0.434 92 R N 1.946 122.333 120.500 -0.188 0.000 2.091 92 R HA -0.140 4.200 4.340 0.000 0.000 0.238 92 R C 1.650 177.860 176.300 -0.150 0.000 1.136 92 R CA 1.750 57.746 56.100 -0.172 0.000 0.959 92 R CB -0.049 30.182 30.300 -0.116 0.000 0.856 92 R HN 0.224 nan 8.270 nan 0.000 0.437 93 K N -0.013 120.323 120.400 -0.107 0.000 2.076 93 K HA -0.117 4.203 4.320 0.000 0.000 0.204 93 K C 2.220 178.794 176.600 -0.045 0.000 1.051 93 K CA 1.269 57.533 56.287 -0.038 0.000 0.949 93 K CB -0.119 32.420 32.500 0.064 0.000 0.726 93 K HN 0.274 nan 8.250 nan 0.000 0.443 94 Q N 0.657 120.395 119.800 -0.103 0.000 2.163 94 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 94 Q C 0.976 176.944 176.000 -0.052 0.000 0.954 94 Q CA 1.068 56.809 55.803 -0.103 0.000 0.851 94 Q CB 0.333 28.903 28.738 -0.280 0.000 0.928 94 Q HN 0.237 nan 8.270 nan 0.000 0.459 95 N N -1.152 117.490 118.700 -0.098 0.000 2.236 95 N HA 0.089 4.829 4.740 0.000 0.000 0.196 95 N C 0.620 175.940 175.510 -0.315 0.000 1.114 95 N CA 0.287 53.323 53.050 -0.023 0.000 0.859 95 N CB 0.747 39.267 38.487 0.055 0.000 0.982 95 N HN 0.236 nan 8.380 nan 0.000 0.493 96 C N -0.591 118.522 119.300 -0.310 0.000 2.646 96 C HA 0.188 4.648 4.460 0.000 0.000 0.428 96 C C 1.845 176.713 174.990 -0.202 0.000 1.492 96 C CA -0.191 58.601 59.018 -0.376 0.000 2.538 96 C CB -0.140 27.320 27.740 -0.466 0.000 2.609 96 C HN 0.177 nan 8.230 nan 0.000 0.594 97 D N 2.377 122.695 120.400 -0.136 0.000 2.221 97 D HA -0.124 4.516 4.640 0.000 0.000 0.204 97 D C 2.081 178.363 176.300 -0.029 0.000 0.982 97 D CA 1.540 55.497 54.000 -0.071 0.000 0.857 97 D CB -0.345 40.430 40.800 -0.042 0.000 0.934 97 D HN 0.503 nan 8.370 nan 0.000 0.475 98 V N -2.559 117.352 119.914 -0.005 0.000 2.913 98 V HA 0.167 4.288 4.120 0.000 0.000 0.260 98 V C 1.172 177.294 176.094 0.047 0.000 1.098 98 V CA 0.712 63.038 62.300 0.044 0.000 1.121 98 V CB -1.312 30.570 31.823 0.099 0.000 0.714 98 V HN 0.247 nan 8.190 nan 0.000 0.487 99 G N -0.135 108.672 108.800 0.012 0.000 2.716 99 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 99 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 99 G C -0.084 174.858 174.900 0.071 0.000 1.337 99 G CA 0.359 45.468 45.100 0.016 0.000 0.829 99 G HN 0.648 nan 8.290 nan 0.000 0.599 100 Q N -0.117 119.716 119.800 0.054 0.000 2.096 100 Q HA -0.135 4.205 4.340 0.000 0.000 0.208 100 Q C 2.760 178.849 176.000 0.148 0.000 0.993 100 Q CA 3.624 59.489 55.803 0.103 0.000 0.862 100 Q CB -0.694 28.083 28.738 0.064 0.000 0.915 100 Q HN 0.875 nan 8.270 nan 0.000 0.416 101 T N -0.534 114.082 114.554 0.104 0.000 2.674 101 T HA -0.107 4.243 4.350 0.000 0.000 0.265 101 T C 1.749 176.510 174.700 0.101 0.000 1.039 101 T CA 1.576 63.731 62.100 0.092 0.000 1.150 101 T CB -0.399 68.509 68.868 0.067 0.000 0.864 101 T HN 0.135 nan 8.240 nan 0.000 0.427 102 V N 0.333 120.312 119.914 0.109 0.000 2.548 102 V HA -0.108 4.012 4.120 0.000 0.000 0.249 102 V C 2.003 178.177 176.094 0.133 0.000 1.055 102 V CA 1.220 63.584 62.300 0.107 0.000 1.065 102 V CB -0.730 31.153 31.823 0.101 0.000 0.681 102 V HN 0.484 nan 8.190 nan 0.000 0.462 103 Y N 0.472 120.800 120.300 0.047 0.000 2.193 103 Y HA -0.209 4.341 4.550 0.000 0.000 0.285 103 Y C 1.958 177.901 175.900 0.073 0.000 1.166 103 Y CA 1.787 59.919 58.100 0.054 0.000 1.181 103 Y CB 0.035 38.518 38.460 0.038 0.000 0.976 103 Y HN 0.192 nan 8.280 nan 0.000 0.520 104 L N -2.007 119.223 121.223 0.011 0.000 2.701 104 L HA 0.255 4.595 4.340 0.000 0.000 0.238 104 L C 2.311 179.182 176.870 0.002 0.000 1.106 104 L CA 0.544 55.354 54.840 -0.049 0.000 0.898 104 L CB -0.078 42.005 42.059 0.041 0.000 1.188 104 L HN 0.197 nan 8.230 nan 0.000 0.508 105 G N -0.316 108.505 108.800 0.035 0.000 2.492 105 G HA2 0.060 4.020 3.960 0.000 0.000 0.214 105 G HA3 0.060 4.020 3.960 0.000 0.000 0.214 105 G C 0.883 175.813 174.900 0.049 0.000 1.147 105 G CA 0.072 45.198 45.100 0.044 0.000 0.809 105 G HN -0.062 nan 8.290 nan 0.000 0.533 106 M N 0.454 120.087 119.600 0.054 0.000 2.471 106 M HA 0.404 4.884 4.480 0.000 0.000 0.309 106 M C -2.494 173.864 176.300 0.098 0.000 1.186 106 M CA -2.400 52.948 55.300 0.081 0.000 1.008 106 M CB 1.070 33.727 32.600 0.094 0.000 1.551 106 M HN -0.211 nan 8.290 nan 0.000 0.477 107 P HA 0.097 nan 4.420 nan 0.000 0.274 107 P C 0.346 177.800 177.300 0.257 0.000 1.231 107 P CA -0.181 63.048 63.100 0.214 0.000 0.790 107 P CB 0.466 32.344 31.700 0.298 0.000 0.951 108 Y N 2.120 122.468 120.300 0.080 0.000 2.002 108 Y HA -0.341 4.209 4.550 0.000 0.000 0.268 108 Y C 1.804 177.815 175.900 0.184 0.000 1.177 108 Y CA 1.853 59.982 58.100 0.049 0.000 1.111 108 Y CB -1.156 37.235 38.460 -0.115 0.000 0.952 108 Y HN 0.383 nan 8.280 nan 0.000 0.491 109 Y N -0.114 120.336 120.300 0.250 0.000 2.497 109 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 109 Y C 2.543 178.719 175.900 0.460 0.000 1.137 109 Y CA 0.395 58.568 58.100 0.122 0.000 1.285 109 Y CB -0.494 37.869 38.460 -0.161 0.000 0.991 109 Y HN 0.320 nan 8.280 nan 0.000 0.556 110 G N 0.013 109.175 108.800 0.604 0.000 2.408 110 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 110 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 110 G C 1.694 176.796 174.900 0.336 0.000 1.150 110 G CA 0.472 45.847 45.100 0.459 0.000 0.776 110 G HN 0.302 nan 8.290 nan 0.000 0.542 111 R N -0.968 119.714 120.500 0.302 0.000 2.090 111 R HA -0.031 4.309 4.340 0.000 0.000 0.228 111 R C 2.353 178.816 176.300 0.272 0.000 1.110 111 R CA 1.035 57.269 56.100 0.223 0.000 0.973 111 R CB -0.305 30.081 30.300 0.144 0.000 0.869 111 R HN 0.444 nan 8.270 nan 0.000 0.440 112 W N 0.964 122.324 121.300 0.100 0.000 2.335 112 W HA -0.168 4.492 4.660 0.000 0.000 0.311 112 W C 2.042 178.718 176.519 0.262 0.000 1.213 112 W CA 0.682 58.129 57.345 0.171 0.000 1.274 112 W CB -0.779 28.827 29.460 0.243 0.000 1.148 112 W HN 0.069 nan 8.180 nan 0.000 0.498 113 L N 0.028 121.578 121.223 0.546 0.000 2.017 113 L HA -0.137 4.203 4.340 0.000 0.000 0.208 113 L C 2.177 179.198 176.870 0.252 0.000 1.073 113 L CA 1.855 56.928 54.840 0.387 0.000 0.745 113 L CB -1.252 41.022 42.059 0.359 0.000 0.894 113 L HN -0.016 nan 8.230 nan 0.000 0.432 114 L N -1.058 120.293 121.223 0.214 0.000 2.079 114 L HA -0.243 4.097 4.340 0.000 0.000 0.210 114 L C 2.260 179.221 176.870 0.152 0.000 1.081 114 L CA 1.851 56.780 54.840 0.147 0.000 0.752 114 L CB -0.942 41.193 42.059 0.127 0.000 0.896 114 L HN 0.316 nan 8.230 nan 0.000 0.433 115 T N -0.564 114.108 114.554 0.197 0.000 2.904 115 T HA -0.042 4.309 4.350 0.000 0.000 0.267 115 T C 1.981 176.838 174.700 0.263 0.000 1.059 115 T CA 0.975 63.209 62.100 0.224 0.000 1.137 115 T CB -0.086 68.912 68.868 0.218 0.000 0.879 115 T HN 0.428 nan 8.240 nan 0.000 0.467 116 A N 1.503 124.485 122.820 0.269 0.000 1.930 116 A HA 0.210 4.530 4.320 0.000 0.000 0.217 116 A C 2.609 180.187 177.584 -0.010 0.000 1.175 116 A CA 1.644 53.747 52.037 0.111 0.000 0.627 116 A CB -0.965 18.154 19.000 0.198 0.000 0.815 116 A HN 0.491 nan 8.150 nan 0.000 0.443 117 A N -0.403 122.452 122.820 0.059 0.000 1.930 117 A HA -0.087 4.234 4.320 0.000 0.000 0.217 117 A C 2.165 179.759 177.584 0.017 0.000 1.175 117 A CA 1.904 53.960 52.037 0.031 0.000 0.627 117 A CB -0.393 18.639 19.000 0.054 0.000 0.815 117 A HN 0.442 nan 8.150 nan 0.000 0.443 118 R N -0.284 120.242 120.500 0.044 0.000 2.081 118 R HA -0.082 4.258 4.340 0.000 0.000 0.235 118 R C 1.770 178.080 176.300 0.017 0.000 1.131 118 R CA 1.686 57.811 56.100 0.043 0.000 0.960 118 R CB -0.746 29.603 30.300 0.082 0.000 0.856 118 R HN 0.440 nan 8.270 nan 0.000 0.436 119 I N 0.258 120.817 120.570 -0.018 0.000 2.361 119 I HA -0.169 4.001 4.170 0.000 0.000 0.251 119 I C 1.619 177.712 176.117 -0.041 0.000 1.133 119 I CA 1.348 62.605 61.300 -0.072 0.000 1.413 119 I CB -0.121 37.641 38.000 -0.395 0.000 1.073 119 I HN 0.228 nan 8.210 nan 0.000 0.424 120 L N -1.102 120.093 121.223 -0.046 0.000 2.083 120 L HA -0.188 4.152 4.340 0.000 0.000 0.209 120 L C 2.448 179.342 176.870 0.040 0.000 1.083 120 L CA 0.979 55.854 54.840 0.059 0.000 0.752 120 L CB -0.745 41.317 42.059 0.005 0.000 0.899 120 L HN 0.102 nan 8.230 nan 0.000 0.433 121 V N -0.694 119.213 119.914 -0.011 0.000 2.346 121 V HA -0.193 3.927 4.120 0.000 0.000 0.244 121 V C 2.034 178.089 176.094 -0.063 0.000 1.037 121 V CA 1.519 63.794 62.300 -0.041 0.000 1.029 121 V CB -0.398 31.399 31.823 -0.044 0.000 0.663 121 V HN 0.370 nan 8.190 nan 0.000 0.454 122 D N 0.354 120.726 120.400 -0.047 0.000 2.178 122 D HA -0.128 4.512 4.640 0.000 0.000 0.201 122 D C 1.837 178.070 176.300 -0.111 0.000 0.980 122 D CA 1.165 55.132 54.000 -0.055 0.000 0.842 122 D CB -0.094 40.699 40.800 -0.012 0.000 0.948 122 D HN 0.391 nan 8.370 nan 0.000 0.472 123 K N 0.406 120.702 120.400 -0.173 0.000 2.446 123 K HA 0.109 4.429 4.320 0.000 0.000 0.203 123 K C -0.039 176.193 176.600 -0.614 0.000 1.027 123 K CA -0.070 55.990 56.287 -0.379 0.000 1.166 123 K CB 0.418 32.667 32.500 -0.418 0.000 0.869 123 K HN 0.048 nan 8.250 nan 0.000 0.504 124 Q N -0.948 118.646 119.800 -0.344 0.000 2.461 124 Q HA -0.221 4.119 4.340 0.000 0.000 0.273 124 Q C 0.083 175.923 176.000 -0.267 0.000 1.163 124 Q CA 0.412 56.054 55.803 -0.267 0.000 0.929 124 Q CB -1.525 27.079 28.738 -0.223 0.000 1.334 124 Q HN 0.320 nan 8.270 nan 0.000 0.499 125 F N -0.555 119.356 119.950 -0.065 0.000 2.456 125 F HA 0.068 4.595 4.527 0.000 0.000 0.298 125 F C 1.352 177.115 175.800 -0.063 0.000 1.104 125 F CA 0.854 58.813 58.000 -0.068 0.000 1.435 125 F CB 0.640 39.587 39.000 -0.088 0.000 1.078 125 F HN 0.148 nan 8.300 nan 0.000 0.546 126 V N -3.208 116.754 119.914 0.081 0.000 2.932 126 V HA 0.591 4.711 4.120 0.000 0.000 0.307 126 V C -0.189 175.890 176.094 -0.025 0.000 1.147 126 V CA -0.953 61.362 62.300 0.024 0.000 0.951 126 V CB 1.029 32.864 31.823 0.021 0.000 1.031 126 V HN 0.048 nan 8.190 nan 0.000 0.426 127 T N 1.168 115.698 114.554 -0.040 0.000 2.868 127 T HA 0.421 4.771 4.350 0.000 0.000 0.292 127 T C 0.918 175.555 174.700 -0.105 0.000 1.028 127 T CA 0.207 62.266 62.100 -0.067 0.000 1.059 127 T CB 1.388 70.221 68.868 -0.058 0.000 0.991 127 T HN 1.088 nan 8.240 nan 0.000 0.531 128 L N 1.648 122.779 121.223 -0.155 0.000 2.131 128 L HA 0.016 4.356 4.340 0.000 0.000 0.210 128 L C 2.557 179.195 176.870 -0.387 0.000 1.092 128 L CA 1.980 56.643 54.840 -0.296 0.000 0.759 128 L CB -1.434 40.429 42.059 -0.326 0.000 0.903 128 L HN 0.972 nan 8.230 nan 0.000 0.435 129 T N -0.577 113.853 114.554 -0.206 0.000 2.708 129 T HA -0.193 4.158 4.350 0.000 0.000 0.266 129 T C 1.681 176.355 174.700 -0.043 0.000 1.037 129 T CA 1.789 63.830 62.100 -0.099 0.000 1.146 129 T CB -0.217 68.628 68.868 -0.039 0.000 0.865 129 T HN 0.476 nan 8.240 nan 0.000 0.435 130 E N 0.486 120.659 120.200 -0.046 0.000 2.110 130 E HA -0.107 4.243 4.350 0.000 0.000 0.193 130 E C 2.141 178.739 176.600 -0.003 0.000 0.988 130 E CA 0.787 57.178 56.400 -0.015 0.000 0.804 130 E CB -0.236 29.455 29.700 -0.015 0.000 0.745 130 E HN 0.221 nan 8.360 nan 0.000 0.458 131 L N 0.586 121.790 121.223 -0.031 0.000 2.027 131 L HA -0.163 4.177 4.340 0.000 0.000 0.206 131 L C 1.942 178.870 176.870 0.097 0.000 1.074 131 L CA 1.965 56.809 54.840 0.007 0.000 0.745 131 L CB -0.559 41.484 42.059 -0.027 0.000 0.898 131 L HN 0.166 nan 8.230 nan 0.000 0.433 132 H N -0.855 118.214 119.070 -0.002 0.000 2.353 132 H HA -0.121 4.435 4.556 0.000 0.000 0.300 132 H C 1.802 177.128 175.328 -0.004 0.000 1.090 132 H CA 1.085 57.131 56.048 -0.004 0.000 1.327 132 H CB 0.120 29.880 29.762 -0.004 0.000 1.383 132 H HN 0.424 nan 8.280 nan 0.000 0.508 133 N N 0.838 119.615 118.700 0.128 0.000 2.166 133 N HA -0.131 4.609 4.740 0.000 0.000 0.186 133 N C 1.916 177.453 175.510 0.046 0.000 1.019 133 N CA 0.896 53.985 53.050 0.066 0.000 0.856 133 N CB -0.155 38.358 38.487 0.043 0.000 0.993 133 N HN 0.222 nan 8.380 nan 0.000 0.426 134 K N 1.542 121.969 120.400 0.045 0.000 2.057 134 K HA 0.069 4.389 4.320 0.000 0.000 0.207 134 K C 1.892 178.510 176.600 0.030 0.000 1.049 134 K CA 0.818 57.124 56.287 0.032 0.000 0.931 134 K CB -0.414 32.103 32.500 0.028 0.000 0.714 134 K HN 0.144 nan 8.250 nan 0.000 0.440 135 I N -0.044 120.549 120.570 0.039 0.000 2.226 135 I HA -0.260 3.910 4.170 0.000 0.000 0.245 135 I C 1.990 178.111 176.117 0.007 0.000 1.100 135 I CA 0.940 62.252 61.300 0.020 0.000 1.374 135 I CB -0.210 37.804 38.000 0.023 0.000 1.057 135 I HN -0.049 nan 8.210 nan 0.000 0.413 136 V N 0.627 120.548 119.914 0.012 0.000 2.343 136 V HA -0.299 3.821 4.120 0.000 0.000 0.247 136 V C 2.485 178.582 176.094 0.006 0.000 1.051 136 V CA 2.032 64.334 62.300 0.003 0.000 1.036 136 V CB -0.663 31.164 31.823 0.007 0.000 0.654 136 V HN 0.484 nan 8.190 nan 0.000 0.451 137 E N -0.351 119.857 120.200 0.012 0.000 2.058 137 E HA -0.251 4.099 4.350 0.000 0.000 0.194 137 E C 2.330 178.937 176.600 0.012 0.000 0.997 137 E CA 1.550 57.958 56.400 0.013 0.000 0.801 137 E CB -0.060 29.649 29.700 0.016 0.000 0.746 137 E HN 0.368 nan 8.360 nan 0.000 0.450 138 M N 0.317 119.925 119.600 0.013 0.000 2.086 138 M HA -0.151 4.329 4.480 0.000 0.000 0.261 138 M C 2.251 178.555 176.300 0.007 0.000 1.067 138 M CA 1.542 56.851 55.300 0.015 0.000 1.116 138 M CB -1.093 31.514 32.600 0.012 0.000 1.348 138 M HN 0.091 nan 8.290 nan 0.000 0.407 139 R N 0.048 120.547 120.500 -0.003 0.000 2.091 139 R HA -0.154 4.186 4.340 0.000 0.000 0.238 139 R C 2.135 178.433 176.300 -0.002 0.000 1.136 139 R CA 1.468 57.563 56.100 -0.008 0.000 0.959 139 R CB -0.316 29.975 30.300 -0.016 0.000 0.856 139 R HN 0.538 nan 8.270 nan 0.000 0.437 140 E N -0.003 120.198 120.200 0.001 0.000 2.150 140 E HA -0.164 4.186 4.350 0.000 0.000 0.193 140 E C 2.049 178.654 176.600 0.007 0.000 0.985 140 E CA 0.536 56.938 56.400 0.003 0.000 0.814 140 E CB -0.009 29.693 29.700 0.003 0.000 0.752 140 E HN 0.210 nan 8.360 nan 0.000 0.466 141 R N 0.639 121.145 120.500 0.011 0.000 2.120 141 R HA -0.128 4.212 4.340 0.000 0.000 0.234 141 R C 2.038 178.348 176.300 0.017 0.000 1.123 141 R CA 0.995 57.104 56.100 0.015 0.000 0.975 141 R CB 0.064 30.377 30.300 0.021 0.000 0.866 141 R HN 0.036 nan 8.270 nan 0.000 0.446 142 V N 0.324 120.247 119.914 0.016 0.000 2.446 142 V HA -0.056 4.064 4.120 0.000 0.000 0.244 142 V C 2.263 178.364 176.094 0.011 0.000 1.039 142 V CA 1.617 63.927 62.300 0.017 0.000 1.045 142 V CB -0.155 31.676 31.823 0.013 0.000 0.681 142 V HN 0.482 nan 8.190 nan 0.000 0.459 143 A N 0.546 123.369 122.820 0.006 0.000 2.066 143 A HA -0.105 4.215 4.320 0.000 0.000 0.218 143 A C 2.272 179.859 177.584 0.005 0.000 1.157 143 A CA 1.616 53.656 52.037 0.004 0.000 0.670 143 A CB -0.403 18.597 19.000 0.000 0.000 0.804 143 A HN 0.655 nan 8.150 nan 0.000 0.453 144 S N -2.109 113.595 115.700 0.007 0.000 2.575 144 S HA 0.394 4.864 4.470 0.000 0.000 0.215 144 S C 1.349 175.954 174.600 0.009 0.000 0.966 144 S CA 0.900 59.105 58.200 0.007 0.000 0.911 144 S CB -0.271 62.933 63.200 0.007 0.000 0.780 144 S HN 1.789 nan 8.310 nan 0.000 0.514 145 G N 1.482 110.289 108.800 0.011 0.000 2.155 145 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 145 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 145 G C 0.607 175.515 174.900 0.014 0.000 0.983 145 G CA 0.566 45.673 45.100 0.012 0.000 0.676 145 G HN 0.583 nan 8.290 nan 0.000 0.528 146 Q N -0.190 119.618 119.800 0.014 0.000 2.472 146 Q HA 0.380 4.720 4.340 0.000 0.000 0.208 146 Q C 1.672 177.684 176.000 0.019 0.000 0.958 146 Q CA 0.612 56.423 55.803 0.014 0.000 0.932 146 Q CB 0.122 28.868 28.738 0.013 0.000 1.007 146 Q HN 1.712 nan 8.270 nan 0.000 0.508 147 G N 1.130 109.945 108.800 0.025 0.000 2.796 147 G HA2 -0.193 3.767 3.960 0.000 0.000 0.571 147 G HA3 -0.193 3.767 3.960 0.000 0.000 0.571 147 G C -1.310 173.619 174.900 0.048 0.000 1.370 147 G CA -0.549 44.571 45.100 0.034 0.000 0.856 147 G HN 0.175 nan 8.290 nan 0.000 0.538 148 L N 1.152 122.417 121.223 0.070 0.000 2.563 148 L HA 0.654 4.994 4.340 0.000 0.000 0.259 148 L C 1.103 178.041 176.870 0.113 0.000 1.034 148 L CA 1.711 56.616 54.840 0.109 0.000 0.899 148 L CB 0.839 42.989 42.059 0.150 0.000 1.159 148 L HN 2.882 nan 8.230 nan 0.000 0.456 149 G N 3.313 112.136 108.800 0.038 0.000 2.602 149 G HA2 -0.370 3.590 3.960 0.000 0.000 0.306 149 G HA3 -0.370 3.590 3.960 0.000 0.000 0.306 149 G C 0.618 175.445 174.900 -0.121 0.000 1.301 149 G CA 0.703 45.769 45.100 -0.056 0.000 0.974 149 G HN 0.972 nan 8.290 nan 0.000 0.547 150 E N -0.130 119.891 120.200 -0.299 0.000 2.502 150 E HA 0.079 4.429 4.350 0.000 0.000 0.194 150 E C 1.740 178.207 176.600 -0.222 0.000 1.062 150 E CA 1.151 57.394 56.400 -0.261 0.000 0.867 150 E CB -0.078 29.447 29.700 -0.291 0.000 0.888 150 E HN 0.670 nan 8.360 nan 0.000 0.510 151 Y N 0.976 121.299 120.300 0.039 0.000 2.269 151 Y HA 0.191 4.741 4.550 0.000 0.000 0.294 151 Y C 0.943 176.862 175.900 0.032 0.000 1.120 151 Y CA 0.221 58.348 58.100 0.045 0.000 1.159 151 Y CB 0.207 38.696 38.460 0.048 0.000 1.024 151 Y HN 0.086 nan 8.280 nan 0.000 0.532 152 L N 1.971 123.293 121.223 0.165 0.000 2.439 152 L HA 0.552 4.892 4.340 0.000 0.000 0.270 152 L C -2.998 173.906 176.870 0.056 0.000 0.972 152 L CA -2.372 52.527 54.840 0.099 0.000 0.836 152 L CB 1.804 43.920 42.059 0.096 0.000 1.255 152 L HN -0.270 nan 8.230 nan 0.000 0.404 153 P HA 0.324 nan 4.420 nan 0.000 0.275 153 P C -2.643 174.670 177.300 0.022 0.000 1.227 153 P CA -0.974 62.139 63.100 0.022 0.000 0.781 153 P CB 0.201 31.912 31.700 0.018 0.000 0.906 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.109 63.100 0.015 0.000 0.800 154 P CB 0.000 31.707 31.700 0.011 0.000 0.726