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 3bjz_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHXDXQHRIR QLFQASIETK QQALEVLPPY IEQASLVXVN ALLNEGKILS DATA SEQUENCE CGNGGSAGDA QHFSSELLNR FERERPSLPA VALTTDXSXX XXXXXXXSYN DATA SEQUENCE EVFSKQIRAL GQPGDVLLAI STSGNSANVI QAIQAAHDRE XLVVALTGRD DATA SEQUENCE GGGXASLLLP EDVEIRVPSK ITARIQEVHL LAIHCLCDLI DRQLFGS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.958 174.900 0.096 0.000 0.946 -1 G CA 0.000 45.137 45.100 0.062 0.000 0.502 5 H N 0.268 119.364 119.070 0.042 0.000 2.321 5 H HA -0.069 4.487 4.556 0.000 0.000 0.300 5 H C 1.722 177.078 175.328 0.046 0.000 1.087 5 H CA 1.960 58.028 56.048 0.033 0.000 1.319 5 H CB 0.459 30.236 29.762 0.026 0.000 1.379 5 H HN -0.001 nan 8.280 nan 0.000 0.501 6 R N 1.011 121.397 120.500 -0.190 0.000 2.062 6 R HA -0.031 4.309 4.340 0.000 0.000 0.231 6 R C 2.786 179.036 176.300 -0.083 0.000 1.136 6 R CA 1.565 57.531 56.100 -0.223 0.000 0.948 6 R CB -0.929 29.335 30.300 -0.060 0.000 0.845 6 R HN 0.444 nan 8.270 nan 0.000 0.430 7 I N 0.309 120.883 120.570 0.006 0.000 2.113 7 I HA -0.364 3.806 4.170 0.000 0.000 0.242 7 I C 2.319 178.517 176.117 0.136 0.000 1.064 7 I CA 1.954 63.307 61.300 0.089 0.000 1.320 7 I CB -0.265 37.775 38.000 0.067 0.000 1.028 7 I HN 0.173 nan 8.210 nan 0.000 0.406 8 R N -0.156 120.362 120.500 0.029 0.000 2.189 8 R HA -0.141 4.199 4.340 0.000 0.000 0.218 8 R C 2.246 178.582 176.300 0.059 0.000 1.074 8 R CA 0.751 56.865 56.100 0.023 0.000 0.991 8 R CB -0.197 30.087 30.300 -0.026 0.000 0.883 8 R HN 0.406 nan 8.270 nan 0.000 0.457 9 Q N 0.648 120.438 119.800 -0.016 0.000 2.123 9 Q HA -0.032 4.308 4.340 0.000 0.000 0.199 9 Q C 1.867 177.874 176.000 0.011 0.000 0.966 9 Q CA 1.045 56.826 55.803 -0.037 0.000 0.845 9 Q CB 0.170 28.797 28.738 -0.185 0.000 0.907 9 Q HN 0.306 nan 8.270 nan 0.000 0.439 10 L N -0.835 120.408 121.223 0.032 0.000 2.072 10 L HA -0.118 4.222 4.340 0.000 0.000 0.205 10 L C 1.990 178.886 176.870 0.043 0.000 1.079 10 L CA 0.799 55.654 54.840 0.025 0.000 0.752 10 L CB -0.432 41.633 42.059 0.010 0.000 0.906 10 L HN 0.252 nan 8.230 nan 0.000 0.436 11 F N 0.430 120.363 119.950 -0.028 0.000 2.091 11 F HA -0.294 4.233 4.527 0.000 0.000 0.299 11 F C 2.898 178.691 175.800 -0.012 0.000 1.103 11 F CA 1.582 59.572 58.000 -0.015 0.000 1.228 11 F CB -0.364 38.630 39.000 -0.010 0.000 0.984 11 F HN 0.103 nan 8.300 nan 0.000 0.477 12 Q N -0.349 119.560 119.800 0.180 0.000 2.119 12 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 12 Q C 2.495 178.524 176.000 0.048 0.000 0.972 12 Q CA 1.396 57.258 55.803 0.098 0.000 0.847 12 Q CB -0.850 27.931 28.738 0.072 0.000 0.903 12 Q HN 0.451 nan 8.270 nan 0.000 0.433 13 A N 0.161 122.997 122.820 0.027 0.000 1.898 13 A HA -0.136 4.184 4.320 0.000 0.000 0.216 13 A C 2.373 179.947 177.584 -0.016 0.000 1.181 13 A CA 1.718 53.755 52.037 0.001 0.000 0.620 13 A CB -0.621 18.372 19.000 -0.011 0.000 0.819 13 A HN 0.339 nan 8.150 nan 0.000 0.442 14 S N -0.267 115.410 115.700 -0.037 0.000 2.359 14 S HA -0.152 4.318 4.470 0.000 0.000 0.224 14 S C 1.916 176.498 174.600 -0.031 0.000 1.035 14 S CA 1.574 59.736 58.200 -0.062 0.000 1.018 14 S CB -0.514 62.605 63.200 -0.135 0.000 0.876 14 S HN 0.484 nan 8.310 nan 0.000 0.448 15 I N 1.134 121.703 120.570 -0.002 0.000 2.163 15 I HA -0.194 3.976 4.170 0.000 0.000 0.243 15 I C 2.609 178.737 176.117 0.018 0.000 1.085 15 I CA 1.676 62.989 61.300 0.022 0.000 1.347 15 I CB -0.388 37.645 38.000 0.055 0.000 1.044 15 I HN 0.410 nan 8.210 nan 0.000 0.408 16 E N 0.021 120.230 120.200 0.016 0.000 2.106 16 E HA -0.163 4.187 4.350 0.000 0.000 0.192 16 E C 2.122 178.725 176.600 0.006 0.000 0.984 16 E CA 1.675 58.083 56.400 0.014 0.000 0.806 16 E CB -0.073 29.636 29.700 0.015 0.000 0.750 16 E HN 0.442 nan 8.360 nan 0.000 0.458 17 T N 1.236 115.788 114.554 -0.004 0.000 2.788 17 T HA -0.137 4.213 4.350 0.000 0.000 0.268 17 T C 1.653 176.350 174.700 -0.005 0.000 1.044 17 T CA 1.042 63.135 62.100 -0.011 0.000 1.139 17 T CB -0.050 68.802 68.868 -0.027 0.000 0.867 17 T HN 0.097 nan 8.240 nan 0.000 0.454 18 K N 0.942 121.341 120.400 -0.002 0.000 2.097 18 K HA -0.061 4.259 4.320 0.000 0.000 0.205 18 K C 2.573 179.183 176.600 0.017 0.000 1.050 18 K CA 1.069 57.361 56.287 0.008 0.000 0.938 18 K CB -0.153 32.353 32.500 0.010 0.000 0.718 18 K HN 0.457 nan 8.250 nan 0.000 0.442 19 Q N 0.715 120.526 119.800 0.017 0.000 2.124 19 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 19 Q C 2.082 178.094 176.000 0.020 0.000 0.977 19 Q CA 1.348 57.164 55.803 0.021 0.000 0.850 19 Q CB -0.011 28.739 28.738 0.020 0.000 0.901 19 Q HN 0.382 nan 8.270 nan 0.000 0.429 20 Q N 0.062 119.872 119.800 0.016 0.000 2.083 20 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 20 Q C 2.147 178.160 176.000 0.021 0.000 0.969 20 Q CA 1.150 56.963 55.803 0.016 0.000 0.838 20 Q CB -0.145 28.599 28.738 0.009 0.000 0.900 20 Q HN 0.367 nan 8.270 nan 0.000 0.436 21 A N 1.078 123.910 122.820 0.020 0.000 1.902 21 A HA -0.183 4.137 4.320 0.000 0.000 0.217 21 A C 2.054 179.663 177.584 0.040 0.000 1.181 21 A CA 1.178 53.231 52.037 0.028 0.000 0.623 21 A CB -0.689 18.325 19.000 0.024 0.000 0.818 21 A HN 0.360 nan 8.150 nan 0.000 0.443 22 L N 0.044 121.289 121.223 0.036 0.000 2.081 22 L HA -0.171 4.169 4.340 0.000 0.000 0.212 22 L C 1.825 178.719 176.870 0.041 0.000 1.080 22 L CA 2.313 57.176 54.840 0.039 0.000 0.754 22 L CB -0.629 41.449 42.059 0.032 0.000 0.893 22 L HN 0.384 nan 8.230 nan 0.000 0.433 23 E N -0.857 119.366 120.200 0.038 0.000 2.427 23 E HA -0.018 4.332 4.350 0.000 0.000 0.196 23 E C 1.853 178.484 176.600 0.053 0.000 1.028 23 E CA 1.250 57.673 56.400 0.038 0.000 0.864 23 E CB 0.051 29.769 29.700 0.030 0.000 0.813 23 E HN 0.635 nan 8.360 nan 0.000 0.514 24 V N -3.834 116.122 119.914 0.070 0.000 3.497 24 V HA 0.188 4.308 4.120 0.000 0.000 0.272 24 V C 1.820 178.028 176.094 0.191 0.000 1.474 24 V CA -0.059 62.309 62.300 0.114 0.000 1.025 24 V CB -0.261 31.619 31.823 0.095 0.000 0.820 24 V HN 0.016 nan 8.190 nan 0.000 0.437 25 L N -0.040 121.271 121.223 0.146 0.000 2.249 25 L HA 0.180 4.520 4.340 0.000 0.000 0.207 25 L C -0.177 176.804 176.870 0.185 0.000 1.090 25 L CA 0.981 55.934 54.840 0.188 0.000 0.802 25 L CB -1.504 40.616 42.059 0.102 0.000 0.947 25 L HN 0.297 nan 8.230 nan 0.000 0.453 26 P HA -0.164 nan 4.420 nan 0.000 0.216 26 P C -1.377 175.935 177.300 0.020 0.000 1.154 26 P CA 1.723 64.858 63.100 0.057 0.000 0.865 26 P CB -1.049 30.671 31.700 0.034 0.000 0.789 27 P HA -0.164 nan 4.420 nan 0.000 0.216 27 P C 1.182 178.351 177.300 -0.217 0.000 1.150 27 P CA 1.450 64.436 63.100 -0.190 0.000 0.837 27 P CB -0.565 30.913 31.700 -0.369 0.000 0.786 28 Y N -1.210 119.088 120.300 -0.004 0.000 2.337 28 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 28 Y C 2.357 178.248 175.900 -0.015 0.000 1.123 28 Y CA 0.646 58.740 58.100 -0.010 0.000 1.201 28 Y CB -1.047 37.406 38.460 -0.011 0.000 1.011 28 Y HN -0.120 nan 8.280 nan 0.000 0.545 29 I N -0.047 120.605 120.570 0.137 0.000 2.202 29 I HA -0.270 3.900 4.170 0.000 0.000 0.242 29 I C 2.512 178.652 176.117 0.039 0.000 1.091 29 I CA 1.599 62.942 61.300 0.072 0.000 1.368 29 I CB -0.357 37.682 38.000 0.064 0.000 1.058 29 I HN 0.298 nan 8.210 nan 0.000 0.410 30 E N 0.908 121.120 120.200 0.020 0.000 2.058 30 E HA -0.315 4.035 4.350 0.000 0.000 0.194 30 E C 2.227 178.824 176.600 -0.006 0.000 0.997 30 E CA 1.541 57.941 56.400 0.000 0.000 0.801 30 E CB -0.063 29.626 29.700 -0.019 0.000 0.746 30 E HN 0.451 nan 8.360 nan 0.000 0.450 31 Q N -0.117 119.674 119.800 -0.016 0.000 2.096 31 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 31 Q C 2.059 178.063 176.000 0.007 0.000 0.982 31 Q CA 1.635 57.429 55.803 -0.015 0.000 0.850 31 Q CB -0.181 28.540 28.738 -0.029 0.000 0.901 31 Q HN 0.333 nan 8.270 nan 0.000 0.422 32 A N 0.518 123.352 122.820 0.023 0.000 1.883 32 A HA -0.222 4.098 4.320 0.000 0.000 0.217 32 A C 2.191 179.778 177.584 0.005 0.000 1.186 32 A CA 2.095 54.137 52.037 0.010 0.000 0.624 32 A CB -0.917 18.083 19.000 -0.000 0.000 0.822 32 A HN 0.607 nan 8.150 nan 0.000 0.444 33 S N -0.995 114.713 115.700 0.014 0.000 2.447 33 S HA -0.035 4.435 4.470 0.000 0.000 0.233 33 S C 1.807 176.411 174.600 0.007 0.000 1.006 33 S CA 1.153 59.367 58.200 0.022 0.000 0.957 33 S CB -0.297 62.921 63.200 0.029 0.000 0.773 33 S HN 0.245 nan 8.310 nan 0.000 0.507 34 L N 1.765 122.986 121.223 -0.002 0.000 2.044 34 L HA 0.249 4.589 4.340 0.000 0.000 0.205 34 L C 1.525 178.389 176.870 -0.009 0.000 1.075 34 L CA 0.797 55.631 54.840 -0.011 0.000 0.747 34 L CB -1.355 40.695 42.059 -0.015 0.000 0.903 34 L HN 0.235 nan 8.230 nan 0.000 0.435 38 N N 1.974 120.660 118.700 -0.023 0.000 2.069 38 N HA -0.097 4.643 4.740 0.000 0.000 0.191 38 N C 1.811 177.313 175.510 -0.013 0.000 1.031 38 N CA 1.996 55.034 53.050 -0.020 0.000 0.852 38 N CB -0.414 38.064 38.487 -0.015 0.000 1.018 38 N HN 0.609 nan 8.380 nan 0.000 0.423 39 A N 1.420 124.237 122.820 -0.006 0.000 1.892 39 A HA -0.121 4.199 4.320 0.000 0.000 0.218 39 A C 2.398 179.981 177.584 -0.001 0.000 1.188 39 A CA 1.272 53.309 52.037 0.000 0.000 0.631 39 A CB -0.911 18.093 19.000 0.008 0.000 0.822 39 A HN 0.248 nan 8.150 nan 0.000 0.447 40 L N -0.761 120.459 121.223 -0.005 0.000 2.093 40 L HA -0.141 4.199 4.340 0.000 0.000 0.208 40 L C 2.530 179.391 176.870 -0.015 0.000 1.085 40 L CA 0.841 55.676 54.840 -0.007 0.000 0.755 40 L CB -0.545 41.506 42.059 -0.014 0.000 0.904 40 L HN 0.355 nan 8.230 nan 0.000 0.435 41 L N -0.058 121.149 121.223 -0.027 0.000 2.079 41 L HA -0.195 4.145 4.340 0.000 0.000 0.210 41 L C 1.325 178.187 176.870 -0.015 0.000 1.081 41 L CA 0.995 55.818 54.840 -0.028 0.000 0.752 41 L CB -0.496 41.540 42.059 -0.037 0.000 0.896 41 L HN 0.406 nan 8.230 nan 0.000 0.433 42 N N 0.627 119.320 118.700 -0.010 0.000 2.375 42 N HA -0.040 4.700 4.740 0.000 0.000 0.220 42 N C -0.049 175.461 175.510 -0.001 0.000 1.170 42 N CA 0.220 53.267 53.050 -0.005 0.000 0.833 42 N CB 0.166 38.651 38.487 -0.004 0.000 1.069 42 N HN 0.171 nan 8.380 nan 0.000 0.479 43 E N -1.001 119.198 120.200 -0.000 0.000 2.722 43 E HA -0.154 4.196 4.350 0.000 0.000 0.265 43 E C 0.653 177.256 176.600 0.005 0.000 1.081 43 E CA 0.729 57.131 56.400 0.003 0.000 0.781 43 E CB -1.694 28.009 29.700 0.004 0.000 1.372 43 E HN 0.536 nan 8.360 nan 0.000 0.423 44 G N 0.723 109.526 108.800 0.005 0.000 2.621 44 G HA2 0.397 4.357 3.960 0.000 0.000 0.271 44 G HA3 0.397 4.357 3.960 0.000 0.000 0.271 44 G C 0.248 175.155 174.900 0.011 0.000 1.236 44 G CA 0.144 45.249 45.100 0.008 0.000 0.958 44 G HN 0.151 nan 8.290 nan 0.000 0.512 45 K N -1.727 118.681 120.400 0.014 0.000 2.480 45 K HA 0.688 5.008 4.320 0.000 0.000 0.258 45 K C -1.364 175.254 176.600 0.030 0.000 0.990 45 K CA -0.988 55.310 56.287 0.019 0.000 0.857 45 K CB 2.081 34.590 32.500 0.014 0.000 1.384 45 K HN 0.313 nan 8.250 nan 0.000 0.446 46 I N 2.306 122.906 120.570 0.050 0.000 2.378 46 I HA 0.307 4.477 4.170 0.000 0.000 0.291 46 I C -0.678 175.478 176.117 0.065 0.000 0.992 46 I CA -1.035 60.311 61.300 0.077 0.000 1.154 46 I CB 1.495 39.606 38.000 0.185 0.000 1.315 46 I HN 0.371 nan 8.210 nan 0.000 0.448 47 L N 5.599 126.835 121.223 0.021 0.000 2.322 47 L HA 0.581 4.921 4.340 0.000 0.000 0.279 47 L C 0.099 176.941 176.870 -0.047 0.000 1.036 47 L CA -0.373 54.462 54.840 -0.007 0.000 0.807 47 L CB 1.821 43.860 42.059 -0.033 0.000 1.226 47 L HN 0.672 nan 8.230 nan 0.000 0.433 48 S N 1.318 116.986 115.700 -0.053 0.000 2.542 48 S HA 0.856 5.326 4.470 0.000 0.000 0.293 48 S C -0.631 173.832 174.600 -0.229 0.000 1.089 48 S CA -0.755 57.372 58.200 -0.121 0.000 0.961 48 S CB 1.911 65.097 63.200 -0.023 0.000 1.062 48 S HN 0.870 nan 8.310 nan 0.000 0.483 49 C N -0.368 118.727 119.300 -0.342 0.000 3.239 49 C HA 1.052 5.512 4.460 0.000 0.000 0.317 49 C C 0.037 174.796 174.990 -0.386 0.000 1.310 49 C CA 0.074 58.733 59.018 -0.598 0.000 1.371 49 C CB 0.833 27.791 27.740 -1.303 0.000 1.714 49 C HN 1.647 nan 8.230 nan 0.000 0.473 50 G N 1.335 109.986 108.800 -0.248 0.000 2.632 50 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 50 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 50 G C -2.194 172.827 174.900 0.201 0.000 1.465 50 G CA -0.760 44.340 45.100 -0.000 0.000 0.824 50 G HN 0.987 nan 8.290 nan 0.000 0.509 51 N N -0.441 118.367 118.700 0.180 0.000 2.384 51 N HA 0.654 5.394 4.740 0.000 0.000 0.301 51 N C 0.988 176.554 175.510 0.094 0.000 1.133 51 N CA 0.358 53.506 53.050 0.163 0.000 0.853 51 N CB 2.098 40.663 38.487 0.131 0.000 1.241 51 N HN 1.262 nan 8.380 nan 0.000 0.502 52 G N 0.875 109.718 108.800 0.072 0.000 2.660 52 G HA2 -0.392 3.568 3.960 0.000 0.000 0.321 52 G HA3 -0.392 3.568 3.960 0.000 0.000 0.321 52 G C 1.059 175.986 174.900 0.046 0.000 1.246 52 G CA 0.470 45.597 45.100 0.045 0.000 1.000 52 G HN 0.781 nan 8.290 nan 0.000 0.550 53 G N -0.638 108.182 108.800 0.033 0.000 2.509 53 G HA2 0.155 4.115 3.960 0.000 0.000 0.218 53 G HA3 0.155 4.115 3.960 0.000 0.000 0.218 53 G C 1.969 176.894 174.900 0.042 0.000 1.124 53 G CA 1.921 47.037 45.100 0.027 0.000 0.776 53 G HN 0.983 nan 8.290 nan 0.000 0.547 54 S N 0.692 116.427 115.700 0.060 0.000 2.446 54 S HA 0.181 4.651 4.470 0.000 0.000 0.225 54 S C 2.712 177.347 174.600 0.058 0.000 1.016 54 S CA 0.660 58.903 58.200 0.071 0.000 0.943 54 S CB -0.038 63.211 63.200 0.081 0.000 0.786 54 S HN 0.539 nan 8.310 nan 0.000 0.508 55 A N 1.870 124.734 122.820 0.073 0.000 1.908 55 A HA -0.003 4.317 4.320 0.000 0.000 0.218 55 A C 2.299 179.929 177.584 0.076 0.000 1.181 55 A CA 1.799 53.886 52.037 0.083 0.000 0.627 55 A CB -1.453 17.616 19.000 0.114 0.000 0.818 55 A HN 0.508 nan 8.150 nan 0.000 0.445 56 G N -0.146 108.696 108.800 0.069 0.000 2.446 56 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 56 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 56 G C 1.170 176.135 174.900 0.109 0.000 1.168 56 G CA 1.233 46.376 45.100 0.073 0.000 0.771 56 G HN 0.469 nan 8.290 nan 0.000 0.551 57 D N 1.120 121.576 120.400 0.092 0.000 2.104 57 D HA -0.102 4.538 4.640 0.000 0.000 0.194 57 D C 2.858 179.247 176.300 0.148 0.000 0.994 57 D CA 1.366 55.442 54.000 0.126 0.000 0.830 57 D CB -0.614 40.225 40.800 0.065 0.000 0.959 57 D HN 0.300 nan 8.370 nan 0.000 0.452 58 A N 0.869 123.734 122.820 0.074 0.000 1.892 58 A HA -0.283 4.037 4.320 0.000 0.000 0.218 58 A C 2.332 179.996 177.584 0.134 0.000 1.188 58 A CA 3.159 55.226 52.037 0.050 0.000 0.631 58 A CB -1.054 17.929 19.000 -0.030 0.000 0.822 58 A HN 0.345 nan 8.150 nan 0.000 0.447 59 Q N -1.349 118.530 119.800 0.132 0.000 2.187 59 Q HA -0.167 4.173 4.340 0.000 0.000 0.199 59 Q C 2.056 178.165 176.000 0.183 0.000 0.957 59 Q CA 1.808 57.694 55.803 0.138 0.000 0.857 59 Q CB -1.267 27.541 28.738 0.116 0.000 0.929 59 Q HN 0.923 nan 8.270 nan 0.000 0.453 60 H N 0.256 119.394 119.070 0.113 0.000 2.290 60 H HA -0.071 4.485 4.556 0.000 0.000 0.298 60 H C 1.694 177.108 175.328 0.143 0.000 1.087 60 H CA 2.187 58.310 56.048 0.124 0.000 1.291 60 H CB -0.849 28.988 29.762 0.125 0.000 1.369 60 H HN 0.465 nan 8.280 nan 0.000 0.492 61 F N 1.119 121.029 119.950 -0.065 0.000 2.043 61 F HA -0.278 4.249 4.527 0.000 0.000 0.297 61 F C 2.774 178.515 175.800 -0.098 0.000 1.121 61 F CA 2.611 60.539 58.000 -0.121 0.000 1.199 61 F CB -0.860 38.105 39.000 -0.057 0.000 0.968 61 F HN 0.348 nan 8.300 nan 0.000 0.478 62 S N -0.789 114.913 115.700 0.003 0.000 2.436 62 S HA -0.122 4.348 4.470 0.000 0.000 0.228 62 S C 2.186 176.689 174.600 -0.161 0.000 1.014 62 S CA 0.791 58.908 58.200 -0.138 0.000 0.950 62 S CB -0.993 62.262 63.200 0.092 0.000 0.784 62 S HN 0.584 nan 8.310 nan 0.000 0.504 63 S N 2.802 118.454 115.700 -0.080 0.000 2.387 63 S HA -0.177 4.293 4.470 0.000 0.000 0.226 63 S C 2.015 176.522 174.600 -0.155 0.000 1.026 63 S CA 0.962 59.122 58.200 -0.067 0.000 0.972 63 S CB -0.751 62.486 63.200 0.061 0.000 0.814 63 S HN 0.849 nan 8.310 nan 0.000 0.477 64 E N 1.752 121.843 120.200 -0.182 0.000 2.017 64 E HA -0.151 4.199 4.350 0.000 0.000 0.193 64 E C 2.257 178.699 176.600 -0.264 0.000 0.997 64 E CA 1.376 57.649 56.400 -0.212 0.000 0.804 64 E CB -0.896 28.662 29.700 -0.237 0.000 0.757 64 E HN 0.527 nan 8.360 nan 0.000 0.448 65 L N 0.457 121.475 121.223 -0.341 0.000 2.081 65 L HA -0.177 4.163 4.340 0.000 0.000 0.212 65 L C 2.788 179.517 176.870 -0.235 0.000 1.080 65 L CA 1.120 55.771 54.840 -0.316 0.000 0.754 65 L CB -0.435 41.337 42.059 -0.477 0.000 0.893 65 L HN 0.343 nan 8.230 nan 0.000 0.433 66 L N -0.713 120.368 121.223 -0.237 0.000 2.168 66 L HA -0.065 4.275 4.340 0.000 0.000 0.203 66 L C 2.159 178.877 176.870 -0.255 0.000 1.078 66 L CA 1.175 55.898 54.840 -0.195 0.000 0.780 66 L CB -0.274 41.695 42.059 -0.150 0.000 0.939 66 L HN 0.377 nan 8.230 nan 0.000 0.451 67 N N 0.259 118.733 118.700 -0.377 0.000 2.336 67 N HA -0.050 4.690 4.740 0.000 0.000 0.177 67 N C 0.109 175.211 175.510 -0.681 0.000 1.018 67 N CA 0.131 52.791 53.050 -0.650 0.000 0.878 67 N CB 0.177 37.959 38.487 -1.175 0.000 0.997 67 N HN 0.107 nan 8.380 nan 0.000 0.433 68 R N 0.035 120.228 120.500 -0.511 0.000 3.531 68 R HA -0.156 4.184 4.340 0.000 0.000 0.280 68 R C 0.654 176.819 176.300 -0.224 0.000 1.130 68 R CA 0.188 56.106 56.100 -0.304 0.000 0.757 68 R CB -2.721 27.442 30.300 -0.228 0.000 1.218 68 R HN 0.331 nan 8.270 nan 0.000 0.454 69 F N 1.110 121.037 119.950 -0.038 0.000 1.997 69 F HA -0.230 4.297 4.527 0.000 0.000 0.296 69 F C 2.493 178.277 175.800 -0.026 0.000 1.160 69 F CA 1.667 59.652 58.000 -0.026 0.000 1.176 69 F CB -0.362 38.632 39.000 -0.011 0.000 0.964 69 F HN 0.143 nan 8.300 nan 0.000 0.484 70 E N -0.266 120.050 120.200 0.192 0.000 2.253 70 E HA -0.224 4.126 4.350 0.000 0.000 0.202 70 E C 0.489 177.108 176.600 0.031 0.000 1.014 70 E CA 0.958 57.411 56.400 0.089 0.000 0.823 70 E CB -0.107 29.635 29.700 0.069 0.000 0.736 70 E HN 0.076 nan 8.360 nan 0.000 0.478 71 R N -0.600 119.900 120.500 -0.000 0.000 2.515 71 R HA 0.194 4.534 4.340 0.000 0.000 0.278 71 R C -1.539 174.725 176.300 -0.060 0.000 1.107 71 R CA 0.252 56.334 56.100 -0.030 0.000 0.945 71 R CB 1.164 31.439 30.300 -0.041 0.000 1.219 71 R HN -0.057 nan 8.270 nan 0.000 0.434 72 E N 5.086 125.252 120.200 -0.058 0.000 1.802 72 E HA 0.316 4.666 4.350 0.000 0.000 0.265 72 E C -0.538 175.986 176.600 -0.127 0.000 1.168 72 E CA -0.290 56.061 56.400 -0.082 0.000 1.033 72 E CB -0.294 29.372 29.700 -0.057 0.000 1.095 72 E HN 0.604 nan 8.360 nan 0.000 0.436 73 R N 0.395 120.786 120.500 -0.182 0.000 2.831 73 R HA 0.700 5.040 4.340 0.000 0.000 0.266 73 R C -2.873 173.200 176.300 -0.377 0.000 1.051 73 R CA -2.354 53.560 56.100 -0.310 0.000 0.943 73 R CB 0.235 30.324 30.300 -0.352 0.000 1.228 73 R HN 0.124 nan 8.270 nan 0.000 0.467 74 P HA -0.024 nan 4.420 nan 0.000 0.267 74 P C -0.351 176.793 177.300 -0.260 0.000 1.200 74 P CA 0.039 62.885 63.100 -0.422 0.000 0.772 74 P CB 0.631 32.007 31.700 -0.540 0.000 0.855 75 S N 1.841 117.445 115.700 -0.160 0.000 2.549 75 S HA 0.234 4.704 4.470 0.000 0.000 0.283 75 S C -0.281 174.289 174.600 -0.049 0.000 1.320 75 S CA -0.254 57.875 58.200 -0.117 0.000 1.058 75 S CB -0.523 62.612 63.200 -0.108 0.000 0.882 75 S HN 0.208 nan 8.310 nan 0.000 0.498 76 L N 6.248 127.443 121.223 -0.047 0.000 2.346 76 L HA 0.479 4.819 4.340 0.000 0.000 0.274 76 L C -2.053 174.792 176.870 -0.042 0.000 1.007 76 L CA -2.382 52.453 54.840 -0.008 0.000 0.818 76 L CB 2.061 44.123 42.059 0.007 0.000 1.284 76 L HN 0.487 nan 8.230 nan 0.000 0.424 77 P HA 0.137 nan 4.420 nan 0.000 0.256 77 P C -0.964 176.330 177.300 -0.011 0.000 1.688 77 P CA 0.048 63.138 63.100 -0.016 0.000 1.162 77 P CB 0.348 32.047 31.700 -0.001 0.000 1.870 78 A N 3.239 126.037 122.820 -0.036 0.000 2.319 78 A HA 0.614 4.934 4.320 0.000 0.000 0.310 78 A C -0.726 176.853 177.584 -0.007 0.000 1.152 78 A CA -0.653 51.377 52.037 -0.012 0.000 0.783 78 A CB 1.471 20.397 19.000 -0.124 0.000 1.184 78 A HN 0.229 nan 8.150 nan 0.000 0.474 79 V N 1.934 121.867 119.914 0.032 0.000 2.588 79 V HA 0.664 4.784 4.120 0.000 0.000 0.304 79 V C 0.574 176.690 176.094 0.037 0.000 1.042 79 V CA -0.511 61.803 62.300 0.024 0.000 0.877 79 V CB 1.645 33.476 31.823 0.014 0.000 0.996 79 V HN 1.241 nan 8.190 nan 0.000 0.425 80 A N 5.527 128.371 122.820 0.040 0.000 2.401 80 A HA 0.675 4.995 4.320 0.000 0.000 0.259 80 A C -0.264 177.330 177.584 0.015 0.000 1.103 80 A CA -0.228 51.827 52.037 0.029 0.000 0.789 80 A CB 0.143 19.175 19.000 0.053 0.000 1.035 80 A HN 0.818 nan 8.150 nan 0.000 0.491 81 L N 2.027 123.231 121.223 -0.030 0.000 2.349 81 L HA 0.291 4.631 4.340 0.000 0.000 0.275 81 L C 1.101 178.050 176.870 0.133 0.000 1.115 81 L CA -0.256 54.594 54.840 0.017 0.000 0.820 81 L CB 1.229 43.240 42.059 -0.080 0.000 1.135 81 L HN 0.817 nan 8.230 nan 0.000 0.445 82 T N 0.121 114.777 114.554 0.169 0.000 2.849 82 T HA 0.368 4.718 4.350 0.000 0.000 0.276 82 T C 0.861 175.689 174.700 0.213 0.000 0.971 82 T CA 0.279 62.477 62.100 0.164 0.000 0.949 82 T CB 1.245 70.173 68.868 0.099 0.000 1.093 82 T HN 0.905 nan 8.240 nan 0.000 0.545 83 T N -1.692 112.936 114.554 0.123 0.000 3.313 83 T HA 0.264 4.614 4.350 0.000 0.000 0.266 83 T C 0.531 175.241 174.700 0.016 0.000 0.987 83 T CA -0.233 61.894 62.100 0.045 0.000 1.086 83 T CB -0.427 68.457 68.868 0.026 0.000 1.159 83 T HN 0.452 nan 8.240 nan 0.000 0.450 97 Y N 1.565 121.834 120.300 -0.052 0.000 2.461 97 Y HA 0.454 5.004 4.550 0.000 0.000 0.277 97 Y C 1.008 176.842 175.900 -0.111 0.000 1.182 97 Y CA 0.258 58.311 58.100 -0.077 0.000 1.276 97 Y CB -1.430 36.983 38.460 -0.077 0.000 1.087 97 Y HN 0.686 nan 8.280 nan 0.000 0.519 98 N N 1.053 119.701 118.700 -0.086 0.000 2.461 98 N HA 0.015 4.755 4.740 0.000 0.000 0.188 98 N C 0.559 176.016 175.510 -0.088 0.000 1.134 98 N CA 0.819 53.813 53.050 -0.094 0.000 0.878 98 N CB -0.023 38.432 38.487 -0.052 0.000 0.972 98 N HN 0.749 nan 8.380 nan 0.000 0.456 99 E N -0.507 119.646 120.200 -0.079 0.000 2.501 99 E HA 0.028 4.378 4.350 0.000 0.000 0.201 99 E C 1.645 178.215 176.600 -0.050 0.000 1.016 99 E CA -0.175 56.199 56.400 -0.043 0.000 0.920 99 E CB 0.555 30.242 29.700 -0.022 0.000 1.023 99 E HN 0.102 nan 8.360 nan 0.000 0.474 100 V N -1.259 118.574 119.914 -0.135 0.000 2.407 100 V HA -0.236 3.884 4.120 0.000 0.000 0.248 100 V C 1.889 177.980 176.094 -0.005 0.000 1.055 100 V CA 1.512 63.733 62.300 -0.133 0.000 1.049 100 V CB -0.845 30.822 31.823 -0.260 0.000 0.662 100 V HN 0.228 nan 8.190 nan 0.000 0.455 101 F N 2.095 122.042 119.950 -0.005 0.000 2.118 101 F HA -0.099 4.428 4.527 0.000 0.000 0.293 101 F C 3.053 178.847 175.800 -0.010 0.000 1.102 101 F CA 1.229 59.224 58.000 -0.008 0.000 1.247 101 F CB -0.512 38.479 39.000 -0.014 0.000 1.017 101 F HN 0.284 nan 8.300 nan 0.000 0.475 102 S N 0.332 116.144 115.700 0.186 0.000 2.400 102 S HA -0.189 4.281 4.470 0.000 0.000 0.232 102 S C 1.874 176.514 174.600 0.066 0.000 1.025 102 S CA 0.904 59.161 58.200 0.096 0.000 0.993 102 S CB -0.403 62.834 63.200 0.062 0.000 0.808 102 S HN 0.199 nan 8.310 nan 0.000 0.478 103 K N 1.351 121.788 120.400 0.060 0.000 2.097 103 K HA -0.012 4.308 4.320 0.000 0.000 0.206 103 K C 2.444 179.073 176.600 0.048 0.000 1.049 103 K CA 1.468 57.781 56.287 0.042 0.000 0.933 103 K CB -0.479 32.038 32.500 0.029 0.000 0.717 103 K HN 0.648 nan 8.250 nan 0.000 0.442 104 Q N 0.107 119.949 119.800 0.071 0.000 2.096 104 Q HA 0.032 4.372 4.340 0.000 0.000 0.197 104 Q C 2.279 178.306 176.000 0.047 0.000 0.964 104 Q CA 0.757 56.599 55.803 0.064 0.000 0.838 104 Q CB -0.070 28.724 28.738 0.093 0.000 0.906 104 Q HN 0.226 nan 8.270 nan 0.000 0.444 105 I N 0.725 121.324 120.570 0.048 0.000 2.208 105 I HA -0.308 3.862 4.170 0.000 0.000 0.245 105 I C 2.280 178.410 176.117 0.022 0.000 1.097 105 I CA 1.323 62.638 61.300 0.024 0.000 1.363 105 I CB -0.178 37.832 38.000 0.016 0.000 1.051 105 I HN 0.134 nan 8.210 nan 0.000 0.413 106 R N 0.534 121.050 120.500 0.027 0.000 2.148 106 R HA -0.072 4.268 4.340 0.000 0.000 0.227 106 R C 2.323 178.635 176.300 0.020 0.000 1.103 106 R CA 1.298 57.412 56.100 0.022 0.000 0.983 106 R CB -0.384 29.929 30.300 0.023 0.000 0.874 106 R HN 0.374 nan 8.270 nan 0.000 0.451 107 A N 0.793 123.626 122.820 0.023 0.000 1.930 107 A HA 0.013 4.333 4.320 0.000 0.000 0.215 107 A C 1.987 179.582 177.584 0.018 0.000 1.176 107 A CA 0.835 52.884 52.037 0.020 0.000 0.632 107 A CB -0.035 18.978 19.000 0.022 0.000 0.819 107 A HN 0.152 nan 8.150 nan 0.000 0.445 108 L N -1.055 120.179 121.223 0.018 0.000 2.470 108 L HA 0.232 4.572 4.340 0.000 0.000 0.219 108 L C 1.561 178.438 176.870 0.012 0.000 1.071 108 L CA 0.072 54.921 54.840 0.015 0.000 0.850 108 L CB -0.272 41.797 42.059 0.016 0.000 1.040 108 L HN 0.368 nan 8.230 nan 0.000 0.475 109 G N 0.378 109.185 108.800 0.011 0.000 2.483 109 G HA2 0.367 4.328 3.960 0.000 0.000 0.248 109 G HA3 0.367 4.328 3.960 0.000 0.000 0.248 109 G C -0.511 174.395 174.900 0.010 0.000 1.248 109 G CA -0.139 44.966 45.100 0.008 0.000 0.838 109 G HN -0.005 nan 8.290 nan 0.000 0.566 110 Q N 0.927 120.733 119.800 0.010 0.000 2.423 110 Q HA 0.318 4.658 4.340 0.000 0.000 0.278 110 Q C -2.593 173.415 176.000 0.012 0.000 1.097 110 Q CA -1.862 53.948 55.803 0.011 0.000 0.809 110 Q CB 2.385 31.129 28.738 0.009 0.000 1.391 110 Q HN 0.270 nan 8.270 nan 0.000 0.428 111 P HA 0.001 nan 4.420 nan 0.000 0.262 111 P C 0.677 177.984 177.300 0.012 0.000 1.182 111 P CA 1.420 64.529 63.100 0.014 0.000 0.761 111 P CB 0.284 31.992 31.700 0.012 0.000 0.795 112 G N 2.096 110.904 108.800 0.014 0.000 2.258 112 G HA2 -0.201 3.759 3.960 0.000 0.000 0.233 112 G HA3 -0.201 3.759 3.960 0.000 0.000 0.233 112 G C 0.199 175.105 174.900 0.011 0.000 1.006 112 G CA -0.199 44.908 45.100 0.011 0.000 0.620 112 G HN 0.496 nan 8.290 nan 0.000 0.511 113 D N 0.111 120.517 120.400 0.010 0.000 2.354 113 D HA 0.453 5.093 4.640 0.000 0.000 0.238 113 D C 0.549 176.852 176.300 0.005 0.000 1.250 113 D CA 0.362 54.367 54.000 0.009 0.000 0.911 113 D CB 1.367 42.171 40.800 0.007 0.000 1.163 113 D HN 0.282 nan 8.370 nan 0.000 0.456 114 V N 1.481 121.396 119.914 0.002 0.000 2.540 114 V HA 0.228 4.348 4.120 0.000 0.000 0.302 114 V C -0.288 175.786 176.094 -0.034 0.000 1.035 114 V CA -0.924 61.369 62.300 -0.012 0.000 0.873 114 V CB 1.795 33.614 31.823 -0.007 0.000 0.992 114 V HN 0.287 nan 8.190 nan 0.000 0.428 115 L N 6.057 127.242 121.223 -0.063 0.000 2.255 115 L HA 0.542 4.882 4.340 0.000 0.000 0.289 115 L C -0.532 176.254 176.870 -0.141 0.000 1.046 115 L CA -0.170 54.608 54.840 -0.103 0.000 0.816 115 L CB 1.056 43.042 42.059 -0.120 0.000 1.197 115 L HN 0.638 nan 8.230 nan 0.000 0.427 116 L N 6.230 127.344 121.223 -0.183 0.000 2.325 116 L HA 0.644 4.984 4.340 0.000 0.000 0.284 116 L C -0.123 176.594 176.870 -0.254 0.000 1.089 116 L CA 0.085 54.763 54.840 -0.269 0.000 0.836 116 L CB 0.338 42.125 42.059 -0.454 0.000 1.184 116 L HN 0.763 nan 8.230 nan 0.000 0.444 117 A N 7.058 129.744 122.820 -0.224 0.000 2.303 117 A HA 0.767 5.087 4.320 0.000 0.000 0.320 117 A C -0.659 176.811 177.584 -0.191 0.000 1.192 117 A CA -0.496 51.422 52.037 -0.199 0.000 0.821 117 A CB 0.386 19.292 19.000 -0.156 0.000 1.188 117 A HN 0.691 nan 8.150 nan 0.000 0.492 118 I N 1.792 122.261 120.570 -0.168 0.000 2.406 118 I HA 0.596 4.766 4.170 0.000 0.000 0.290 118 I C 0.070 176.170 176.117 -0.029 0.000 0.999 118 I CA -0.343 60.869 61.300 -0.146 0.000 1.124 118 I CB 2.037 39.945 38.000 -0.153 0.000 1.289 118 I HN 0.543 nan 8.210 nan 0.000 0.441 119 S N 2.364 118.082 115.700 0.030 0.000 2.543 119 S HA 0.317 4.787 4.470 0.000 0.000 0.273 119 S C 0.559 175.254 174.600 0.158 0.000 1.152 119 S CA -0.176 58.074 58.200 0.083 0.000 0.910 119 S CB 1.576 64.805 63.200 0.047 0.000 1.105 119 S HN 0.811 nan 8.310 nan 0.000 0.465 120 T N 0.916 115.534 114.554 0.107 0.000 2.851 120 T HA -0.014 4.336 4.350 0.000 0.000 0.262 120 T C 1.864 176.573 174.700 0.015 0.000 1.043 120 T CA 1.545 63.667 62.100 0.037 0.000 1.140 120 T CB -0.597 68.239 68.868 -0.053 0.000 0.872 120 T HN 0.712 nan 8.240 nan 0.000 0.446 121 S N 0.656 116.366 115.700 0.016 0.000 2.441 121 S HA 0.448 4.918 4.470 0.000 0.000 0.224 121 S C 2.089 176.696 174.600 0.011 0.000 1.043 121 S CA 0.669 58.872 58.200 0.005 0.000 0.948 121 S CB -0.574 62.627 63.200 0.002 0.000 0.810 121 S HN 1.336 nan 8.310 nan 0.000 0.504 122 G N 1.568 110.380 108.800 0.020 0.000 2.159 122 G HA2 -0.199 3.761 3.960 0.000 0.000 0.227 122 G HA3 -0.199 3.761 3.960 0.000 0.000 0.227 122 G C 0.476 175.384 174.900 0.013 0.000 0.986 122 G CA 0.237 45.346 45.100 0.015 0.000 0.651 122 G HN 0.497 nan 8.290 nan 0.000 0.523 123 N N 0.582 119.291 118.700 0.014 0.000 2.205 123 N HA 0.140 4.880 4.740 0.000 0.000 0.201 123 N C 0.984 176.503 175.510 0.016 0.000 1.128 123 N CA 0.747 53.805 53.050 0.012 0.000 0.867 123 N CB 0.631 39.122 38.487 0.007 0.000 0.996 123 N HN 0.690 nan 8.380 nan 0.000 0.503 124 S N 0.210 115.925 115.700 0.025 0.000 2.516 124 S HA 0.348 4.818 4.470 0.000 0.000 0.282 124 S C 1.440 176.059 174.600 0.030 0.000 1.286 124 S CA -0.346 57.872 58.200 0.029 0.000 1.066 124 S CB 1.690 64.918 63.200 0.048 0.000 0.884 124 S HN 0.247 nan 8.310 nan 0.000 0.491 125 A N 3.595 126.423 122.820 0.013 0.000 1.972 125 A HA -0.188 4.133 4.320 0.000 0.000 0.219 125 A C 2.118 179.712 177.584 0.017 0.000 1.169 125 A CA 1.514 53.556 52.037 0.009 0.000 0.635 125 A CB -1.097 17.900 19.000 -0.005 0.000 0.810 125 A HN 1.033 nan 8.150 nan 0.000 0.446 126 N N -0.321 118.384 118.700 0.008 0.000 2.270 126 N HA -0.091 4.649 4.740 0.000 0.000 0.181 126 N C 1.353 176.982 175.510 0.198 0.000 1.016 126 N CA 1.323 54.380 53.050 0.011 0.000 0.870 126 N CB -0.296 38.067 38.487 -0.208 0.000 0.979 126 N HN 0.229 nan 8.380 nan 0.000 0.431 127 V N 1.608 121.653 119.914 0.218 0.000 2.488 127 V HA -0.114 4.006 4.120 0.000 0.000 0.246 127 V C 2.417 178.553 176.094 0.070 0.000 1.046 127 V CA 0.956 63.366 62.300 0.183 0.000 1.053 127 V CB -0.472 31.424 31.823 0.120 0.000 0.679 127 V HN 0.269 nan 8.190 nan 0.000 0.458 128 I N -0.068 120.531 120.570 0.049 0.000 2.118 128 I HA -0.381 3.789 4.170 0.000 0.000 0.241 128 I C 2.710 178.839 176.117 0.020 0.000 1.070 128 I CA 1.933 63.247 61.300 0.023 0.000 1.327 128 I CB -0.366 37.647 38.000 0.021 0.000 1.034 128 I HN 0.342 nan 8.210 nan 0.000 0.405 129 Q N 0.193 120.015 119.800 0.036 0.000 2.170 129 Q HA -0.184 4.156 4.340 0.000 0.000 0.203 129 Q C 2.378 178.401 176.000 0.039 0.000 0.976 129 Q CA 1.677 57.501 55.803 0.035 0.000 0.858 129 Q CB -0.216 28.542 28.738 0.033 0.000 0.907 129 Q HN 0.598 nan 8.270 nan 0.000 0.433 130 A N 0.877 123.741 122.820 0.073 0.000 1.883 130 A HA -0.214 4.106 4.320 0.000 0.000 0.217 130 A C 1.995 179.546 177.584 -0.055 0.000 1.186 130 A CA 1.326 53.391 52.037 0.047 0.000 0.624 130 A CB -0.756 18.286 19.000 0.070 0.000 0.822 130 A HN 0.357 nan 8.150 nan 0.000 0.444 131 I N -0.351 120.162 120.570 -0.095 0.000 2.151 131 I HA -0.389 3.781 4.170 0.000 0.000 0.243 131 I C 2.841 178.789 176.117 -0.282 0.000 1.080 131 I CA 1.990 63.150 61.300 -0.232 0.000 1.339 131 I CB -0.709 37.174 38.000 -0.196 0.000 1.039 131 I HN 0.497 nan 8.210 nan 0.000 0.409 132 Q N 0.636 120.379 119.800 -0.094 0.000 2.084 132 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 132 Q C 2.489 178.495 176.000 0.011 0.000 0.978 132 Q CA 1.775 57.580 55.803 0.004 0.000 0.844 132 Q CB -0.343 28.417 28.738 0.035 0.000 0.898 132 Q HN 0.600 nan 8.270 nan 0.000 0.426 133 A N 1.425 124.241 122.820 -0.006 0.000 1.877 133 A HA -0.160 4.160 4.320 0.000 0.000 0.216 133 A C 2.375 179.956 177.584 -0.005 0.000 1.186 133 A CA 1.713 53.754 52.037 0.007 0.000 0.620 133 A CB -0.924 18.086 19.000 0.016 0.000 0.822 133 A HN 0.408 nan 8.150 nan 0.000 0.443 134 A N -0.758 122.026 122.820 -0.059 0.000 1.908 134 A HA -0.235 4.085 4.320 0.000 0.000 0.218 134 A C 1.935 179.524 177.584 0.009 0.000 1.181 134 A CA 1.879 53.877 52.037 -0.065 0.000 0.627 134 A CB -1.084 17.831 19.000 -0.143 0.000 0.818 134 A HN 0.775 nan 8.150 nan 0.000 0.445 135 H N -0.881 118.189 119.070 0.000 0.000 2.353 135 H HA -0.117 4.439 4.556 0.000 0.000 0.300 135 H C 1.414 176.743 175.328 0.002 0.000 1.090 135 H CA 0.936 56.984 56.048 -0.000 0.000 1.327 135 H CB 0.037 29.799 29.762 0.000 0.000 1.383 135 H HN 0.409 nan 8.280 nan 0.000 0.508 136 D N -0.023 120.454 120.400 0.128 0.000 2.264 136 D HA -0.079 4.561 4.640 0.000 0.000 0.208 136 D C 1.565 177.895 176.300 0.050 0.000 0.966 136 D CA 0.709 54.752 54.000 0.071 0.000 0.864 136 D CB 0.085 40.916 40.800 0.052 0.000 0.933 136 D HN 0.277 nan 8.370 nan 0.000 0.499 137 R N 0.766 121.295 120.500 0.048 0.000 2.334 137 R HA 0.175 4.515 4.340 0.000 0.000 0.216 137 R C 0.234 176.555 176.300 0.036 0.000 0.905 137 R CA -0.092 56.028 56.100 0.033 0.000 1.064 137 R CB 0.077 30.391 30.300 0.023 0.000 1.046 137 R HN 0.230 nan 8.270 nan 0.000 0.508 141 V N 1.890 121.811 119.914 0.011 0.000 2.531 141 V HA 0.503 4.623 4.120 0.000 0.000 0.301 141 V C -0.471 175.596 176.094 -0.045 0.000 1.034 141 V CA -0.660 61.612 62.300 -0.046 0.000 0.865 141 V CB 2.258 34.029 31.823 -0.087 0.000 0.995 141 V HN 0.396 nan 8.190 nan 0.000 0.424 142 V N 4.102 123.965 119.914 -0.086 0.000 2.347 142 V HA 0.730 4.850 4.120 0.000 0.000 0.280 142 V C 0.418 176.429 176.094 -0.138 0.000 1.021 142 V CA -0.385 61.855 62.300 -0.100 0.000 0.847 142 V CB 1.541 33.290 31.823 -0.123 0.000 0.990 142 V HN 0.982 nan 8.190 nan 0.000 0.444 143 A N 6.573 129.323 122.820 -0.117 0.000 2.267 143 A HA 0.747 5.067 4.320 0.000 0.000 0.315 143 A C -0.615 176.871 177.584 -0.163 0.000 1.297 143 A CA -0.460 51.497 52.037 -0.132 0.000 0.865 143 A CB 0.425 19.372 19.000 -0.088 0.000 1.165 143 A HN 0.819 nan 8.150 nan 0.000 0.513 144 L N 3.565 124.640 121.223 -0.247 0.000 2.260 144 L HA 0.481 4.821 4.340 0.000 0.000 0.289 144 L C 0.731 177.455 176.870 -0.243 0.000 1.057 144 L CA -0.026 54.586 54.840 -0.380 0.000 0.811 144 L CB 1.223 42.824 42.059 -0.763 0.000 1.184 144 L HN 0.966 nan 8.230 nan 0.000 0.429 145 T N 0.081 114.636 114.554 0.003 0.000 2.716 145 T HA 0.892 5.242 4.350 0.000 0.000 0.286 145 T C -0.222 174.601 174.700 0.206 0.000 1.052 145 T CA -0.412 61.767 62.100 0.131 0.000 1.024 145 T CB 2.265 71.143 68.868 0.017 0.000 1.349 145 T HN 0.585 nan 8.240 nan 0.000 0.525 146 G N -1.354 107.489 108.800 0.072 0.000 2.827 146 G HA2 0.661 4.621 3.960 0.000 0.000 0.296 146 G HA3 0.661 4.621 3.960 0.000 0.000 0.296 146 G C -0.491 174.398 174.900 -0.017 0.000 1.362 146 G CA -0.557 44.542 45.100 -0.002 0.000 0.809 146 G HN 0.962 nan 8.290 nan 0.000 0.522 147 R N -1.295 119.187 120.500 -0.031 0.000 3.869 147 R HA -0.271 4.069 4.340 0.000 0.000 0.424 147 R C 1.247 177.534 176.300 -0.023 0.000 0.241 147 R CA 2.284 58.368 56.100 -0.026 0.000 1.351 147 R CB -1.234 29.053 30.300 -0.021 0.000 0.979 147 R HN 0.726 nan 8.270 nan 0.000 0.572 148 D N 0.375 120.764 120.400 -0.018 0.000 2.349 148 D HA 0.199 4.839 4.640 0.000 0.000 0.214 148 D C 1.136 177.424 176.300 -0.020 0.000 1.063 148 D CA 0.853 54.841 54.000 -0.019 0.000 0.847 148 D CB 0.716 41.508 40.800 -0.013 0.000 0.933 148 D HN 0.899 nan 8.370 nan 0.000 0.513 149 G N -0.483 108.306 108.800 -0.017 0.000 2.241 149 G HA2 -0.076 3.884 3.960 0.000 0.000 0.244 149 G HA3 -0.076 3.884 3.960 0.000 0.000 0.244 149 G C 1.049 175.944 174.900 -0.008 0.000 0.998 149 G CA 0.422 45.511 45.100 -0.017 0.000 0.621 149 G HN 1.286 nan 8.290 nan 0.000 0.519 150 G N -0.416 108.380 108.800 -0.006 0.000 2.641 150 G HA2 0.303 4.263 3.960 0.000 0.000 0.254 150 G HA3 0.303 4.263 3.960 0.000 0.000 0.254 150 G C 1.268 176.168 174.900 0.001 0.000 1.315 150 G CA 1.013 46.112 45.100 -0.001 0.000 0.907 150 G HN 2.072 nan 8.290 nan 0.000 0.572 154 S N 0.462 116.170 115.700 0.013 0.000 2.453 154 S HA 0.093 4.563 4.470 0.000 0.000 0.231 154 S C 1.560 176.180 174.600 0.033 0.000 1.005 154 S CA 1.342 59.553 58.200 0.018 0.000 0.949 154 S CB -0.450 62.758 63.200 0.014 0.000 0.774 154 S HN 0.448 nan 8.310 nan 0.000 0.510 155 L N 0.568 121.822 121.223 0.051 0.000 2.529 155 L HA 0.342 4.682 4.340 0.000 0.000 0.223 155 L C 0.265 177.238 176.870 0.171 0.000 1.113 155 L CA -0.030 54.868 54.840 0.098 0.000 0.861 155 L CB -0.248 41.870 42.059 0.099 0.000 1.012 155 L HN 0.256 nan 8.230 nan 0.000 0.461 156 L N 1.777 123.073 121.223 0.121 0.000 2.477 156 L HA 0.081 4.421 4.340 0.000 0.000 0.272 156 L C 0.070 176.983 176.870 0.072 0.000 1.157 156 L CA 0.001 54.925 54.840 0.141 0.000 0.889 156 L CB 0.147 42.249 42.059 0.072 0.000 1.158 156 L HN 0.091 nan 8.230 nan 0.000 0.473 157 L N 5.655 126.897 121.223 0.032 0.000 2.466 157 L HA 0.181 4.521 4.340 0.000 0.000 0.257 157 L C -1.196 175.668 176.870 -0.009 0.000 1.189 157 L CA -1.498 53.298 54.840 -0.072 0.000 0.813 157 L CB 0.284 42.190 42.059 -0.255 0.000 1.118 157 L HN 0.396 nan 8.230 nan 0.000 0.471 158 P HA -0.116 nan 4.420 nan 0.000 0.225 158 P C 0.489 177.796 177.300 0.013 0.000 1.148 158 P CA 0.827 63.929 63.100 0.004 0.000 0.779 158 P CB 0.183 31.880 31.700 -0.005 0.000 0.780 159 E N -0.941 119.263 120.200 0.008 0.000 2.435 159 E HA -0.014 4.336 4.350 0.000 0.000 0.195 159 E C 0.499 177.119 176.600 0.035 0.000 1.029 159 E CA 0.428 56.838 56.400 0.017 0.000 0.865 159 E CB -0.829 28.877 29.700 0.010 0.000 0.833 159 E HN 0.318 nan 8.360 nan 0.000 0.510 160 D N 0.389 120.820 120.400 0.053 0.000 2.360 160 D HA 0.198 4.838 4.640 0.000 0.000 0.242 160 D C -0.242 176.090 176.300 0.054 0.000 1.184 160 D CA -0.173 53.865 54.000 0.063 0.000 0.930 160 D CB 1.415 42.277 40.800 0.102 0.000 1.161 160 D HN -0.189 nan 8.370 nan 0.000 0.447 161 V N 0.653 120.594 119.914 0.044 0.000 2.588 161 V HA 0.256 4.376 4.120 0.000 0.000 0.304 161 V C -0.049 176.060 176.094 0.025 0.000 1.042 161 V CA -0.764 61.578 62.300 0.069 0.000 0.877 161 V CB 1.993 33.858 31.823 0.070 0.000 0.996 161 V HN 0.426 nan 8.190 nan 0.000 0.425 162 E N 3.818 124.024 120.200 0.009 0.000 2.183 162 E HA 0.618 4.968 4.350 0.000 0.000 0.271 162 E C -1.400 175.093 176.600 -0.179 0.000 0.919 162 E CA -0.700 55.647 56.400 -0.088 0.000 0.781 162 E CB 1.712 31.344 29.700 -0.113 0.000 1.140 162 E HN 0.659 nan 8.360 nan 0.000 0.402 163 I N 4.821 125.303 120.570 -0.147 0.000 2.460 163 I HA 0.301 4.471 4.170 0.000 0.000 0.277 163 I C -0.023 176.023 176.117 -0.119 0.000 1.057 163 I CA -0.408 60.805 61.300 -0.145 0.000 1.179 163 I CB 0.983 38.943 38.000 -0.068 0.000 1.329 163 I HN 0.254 nan 8.210 nan 0.000 0.478 164 R N 5.634 126.030 120.500 -0.173 0.000 2.198 164 R HA 0.451 4.791 4.340 0.000 0.000 0.339 164 R C -0.758 175.512 176.300 -0.050 0.000 1.020 164 R CA -0.559 55.485 56.100 -0.093 0.000 0.864 164 R CB 1.015 31.235 30.300 -0.133 0.000 1.105 164 R HN 0.340 nan 8.270 nan 0.000 0.463 165 V N 7.587 127.512 119.914 0.017 0.000 2.529 165 V HA 0.079 4.199 4.120 0.000 0.000 0.292 165 V C -1.583 174.495 176.094 -0.026 0.000 1.028 165 V CA -0.962 61.339 62.300 0.002 0.000 1.074 165 V CB 1.015 32.829 31.823 -0.015 0.000 0.958 165 V HN 0.775 nan 8.190 nan 0.000 0.481 166 P HA 0.170 nan 4.420 nan 0.000 0.230 166 P C -0.313 176.972 177.300 -0.026 0.000 1.791 166 P CA 0.427 63.513 63.100 -0.022 0.000 1.020 166 P CB 0.480 32.173 31.700 -0.010 0.000 1.977 167 S N 1.119 116.797 115.700 -0.037 0.000 2.570 167 S HA 0.423 4.893 4.470 0.000 0.000 0.270 167 S C 0.224 174.798 174.600 -0.044 0.000 1.149 167 S CA -0.687 57.489 58.200 -0.041 0.000 0.837 167 S CB 1.524 64.692 63.200 -0.054 0.000 1.124 167 S HN 0.064 nan 8.310 nan 0.000 0.465 168 K N 1.272 121.650 120.400 -0.038 0.000 2.358 168 K HA 0.375 4.695 4.320 0.000 0.000 0.200 168 K C -0.330 176.246 176.600 -0.041 0.000 1.030 168 K CA -0.021 56.245 56.287 -0.036 0.000 1.097 168 K CB 0.315 32.800 32.500 -0.024 0.000 0.862 168 K HN 0.435 nan 8.250 nan 0.000 0.534 169 I N 1.976 122.516 120.570 -0.050 0.000 2.304 169 I HA 0.059 4.229 4.170 0.000 0.000 0.291 169 I C 1.330 177.404 176.117 -0.072 0.000 1.018 169 I CA 0.125 61.394 61.300 -0.051 0.000 1.260 169 I CB 0.940 38.912 38.000 -0.045 0.000 1.390 169 I HN 0.036 nan 8.210 nan 0.000 0.475 170 T N 5.325 119.840 114.554 -0.066 0.000 2.565 170 T HA -0.279 4.071 4.350 0.000 0.000 0.265 170 T C 1.965 176.607 174.700 -0.095 0.000 1.082 170 T CA 2.390 64.443 62.100 -0.078 0.000 1.173 170 T CB -0.017 68.819 68.868 -0.053 0.000 0.864 170 T HN 0.761 nan 8.240 nan 0.000 0.425 171 A N 1.911 124.686 122.820 -0.076 0.000 1.948 171 A HA -0.194 4.126 4.320 0.000 0.000 0.220 171 A C 2.400 179.925 177.584 -0.099 0.000 1.177 171 A CA 1.474 53.462 52.037 -0.080 0.000 0.636 171 A CB -0.437 18.523 19.000 -0.066 0.000 0.815 171 A HN 0.301 nan 8.150 nan 0.000 0.449 172 R N -0.378 120.064 120.500 -0.096 0.000 2.092 172 R HA -0.004 4.336 4.340 0.000 0.000 0.231 172 R C 2.003 178.222 176.300 -0.135 0.000 1.119 172 R CA 1.402 57.443 56.100 -0.099 0.000 0.970 172 R CB -0.879 29.375 30.300 -0.076 0.000 0.864 172 R HN 0.668 nan 8.270 nan 0.000 0.440 173 I N 1.222 121.683 120.570 -0.182 0.000 2.226 173 I HA -0.278 3.892 4.170 0.000 0.000 0.245 173 I C 2.500 178.341 176.117 -0.460 0.000 1.100 173 I CA 1.312 62.412 61.300 -0.333 0.000 1.374 173 I CB -0.381 37.403 38.000 -0.360 0.000 1.057 173 I HN 0.148 nan 8.210 nan 0.000 0.413 174 Q N 0.668 120.295 119.800 -0.289 0.000 2.096 174 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 174 Q C 2.134 178.072 176.000 -0.103 0.000 0.982 174 Q CA 1.811 57.509 55.803 -0.175 0.000 0.850 174 Q CB -0.101 28.577 28.738 -0.099 0.000 0.901 174 Q HN 0.535 nan 8.270 nan 0.000 0.422 175 E N -0.532 119.604 120.200 -0.107 0.000 2.106 175 E HA -0.138 4.212 4.350 0.000 0.000 0.192 175 E C 1.968 178.538 176.600 -0.050 0.000 0.984 175 E CA 1.195 57.549 56.400 -0.077 0.000 0.806 175 E CB 0.165 29.811 29.700 -0.089 0.000 0.750 175 E HN 0.120 nan 8.360 nan 0.000 0.458 176 V N 0.620 120.501 119.914 -0.056 0.000 2.407 176 V HA -0.220 3.900 4.120 0.000 0.000 0.245 176 V C 1.877 178.018 176.094 0.078 0.000 1.041 176 V CA 1.674 63.973 62.300 -0.003 0.000 1.040 176 V CB -0.672 31.145 31.823 -0.010 0.000 0.671 176 V HN 0.365 nan 8.190 nan 0.000 0.455 177 H N -0.671 118.364 119.070 -0.057 0.000 2.357 177 H HA -0.252 4.304 4.556 0.000 0.000 0.296 177 H C 2.258 177.532 175.328 -0.090 0.000 1.108 177 H CA 1.709 57.717 56.048 -0.066 0.000 1.273 177 H CB 0.054 29.779 29.762 -0.062 0.000 1.367 177 H HN 0.289 nan 8.280 nan 0.000 0.498 178 L N 0.711 121.942 121.223 0.013 0.000 2.056 178 L HA -0.122 4.218 4.340 0.000 0.000 0.207 178 L C 2.241 178.936 176.870 -0.292 0.000 1.078 178 L CA 1.091 55.838 54.840 -0.154 0.000 0.749 178 L CB -0.633 41.336 42.059 -0.149 0.000 0.901 178 L HN 0.183 nan 8.230 nan 0.000 0.433 179 L N 0.151 121.313 121.223 -0.101 0.000 2.012 179 L HA -0.117 4.223 4.340 0.000 0.000 0.210 179 L C 2.544 179.430 176.870 0.027 0.000 1.073 179 L CA 2.202 57.041 54.840 -0.003 0.000 0.748 179 L CB -1.355 40.729 42.059 0.042 0.000 0.891 179 L HN 0.290 nan 8.230 nan 0.000 0.431 180 A N -0.360 122.471 122.820 0.019 0.000 1.917 180 A HA -0.244 4.076 4.320 0.000 0.000 0.219 180 A C 2.353 179.950 177.584 0.022 0.000 1.182 180 A CA 2.355 54.406 52.037 0.022 0.000 0.633 180 A CB -0.954 18.045 19.000 -0.002 0.000 0.819 180 A HN 0.538 nan 8.150 nan 0.000 0.448 181 I N -1.412 119.152 120.570 -0.009 0.000 2.315 181 I HA -0.253 3.917 4.170 0.000 0.000 0.248 181 I C 2.317 178.551 176.117 0.196 0.000 1.117 181 I CA 1.420 62.754 61.300 0.057 0.000 1.404 181 I CB -0.391 37.634 38.000 0.042 0.000 1.071 181 I HN 0.494 nan 8.210 nan 0.000 0.419 182 H N -1.085 118.066 119.070 0.135 0.000 2.421 182 H HA -0.163 4.393 4.556 0.000 0.000 0.298 182 H C 2.421 177.800 175.328 0.085 0.000 1.087 182 H CA 1.265 57.379 56.048 0.110 0.000 1.330 182 H CB 0.014 29.841 29.762 0.109 0.000 1.388 182 H HN 0.417 nan 8.280 nan 0.000 0.526 183 C N 0.390 119.806 119.300 0.193 0.000 2.476 183 C HA -0.086 4.374 4.460 0.000 0.000 0.278 183 C C 2.704 177.761 174.990 0.112 0.000 1.274 183 C CA 0.374 59.467 59.018 0.124 0.000 1.713 183 C CB -0.857 26.938 27.740 0.092 0.000 2.039 183 C HN 0.477 nan 8.230 nan 0.000 0.484 184 L N 0.335 121.632 121.223 0.123 0.000 2.013 184 L HA -0.255 4.085 4.340 0.000 0.000 0.212 184 L C 2.709 179.685 176.870 0.177 0.000 1.073 184 L CA 1.679 56.603 54.840 0.140 0.000 0.753 184 L CB -0.843 41.301 42.059 0.142 0.000 0.890 184 L HN 0.449 nan 8.230 nan 0.000 0.432 185 C N -0.512 118.910 119.300 0.203 0.000 2.432 185 C HA -0.188 4.272 4.460 0.000 0.000 0.277 185 C C 2.535 177.565 174.990 0.068 0.000 1.249 185 C CA 0.839 59.921 59.018 0.106 0.000 1.725 185 C CB -0.829 26.938 27.740 0.045 0.000 2.028 185 C HN 0.608 nan 8.230 nan 0.000 0.477 186 D N 0.535 120.981 120.400 0.077 0.000 2.116 186 D HA -0.151 4.489 4.640 0.000 0.000 0.193 186 D C 1.994 178.322 176.300 0.047 0.000 0.998 186 D CA 1.283 55.317 54.000 0.056 0.000 0.836 186 D CB -0.192 40.644 40.800 0.060 0.000 0.951 186 D HN 0.417 nan 8.370 nan 0.000 0.449 187 L N -0.014 121.240 121.223 0.050 0.000 2.083 187 L HA -0.118 4.222 4.340 0.000 0.000 0.209 187 L C 2.448 179.324 176.870 0.010 0.000 1.083 187 L CA 0.576 55.434 54.840 0.030 0.000 0.752 187 L CB -0.327 41.753 42.059 0.034 0.000 0.899 187 L HN 0.233 nan 8.230 nan 0.000 0.433 188 I N -0.308 120.275 120.570 0.022 0.000 2.202 188 I HA -0.279 3.891 4.170 0.000 0.000 0.242 188 I C 2.098 178.179 176.117 -0.059 0.000 1.091 188 I CA 1.216 62.508 61.300 -0.014 0.000 1.368 188 I CB -0.317 37.696 38.000 0.022 0.000 1.058 188 I HN 0.214 nan 8.210 nan 0.000 0.410 189 D N 0.617 121.028 120.400 0.018 0.000 2.117 189 D HA -0.133 4.507 4.640 0.000 0.000 0.197 189 D C 2.325 178.650 176.300 0.041 0.000 0.987 189 D CA 1.002 55.061 54.000 0.099 0.000 0.829 189 D CB -0.258 40.636 40.800 0.157 0.000 0.961 189 D HN 0.192 nan 8.370 nan 0.000 0.460 190 R N 0.371 120.882 120.500 0.018 0.000 2.094 190 R HA -0.159 4.181 4.340 0.000 0.000 0.239 190 R C 2.331 178.604 176.300 -0.045 0.000 1.137 190 R CA 1.364 57.466 56.100 0.003 0.000 0.943 190 R CB -0.280 30.023 30.300 0.005 0.000 0.850 190 R HN 0.386 nan 8.270 nan 0.000 0.433 191 Q N -0.048 119.702 119.800 -0.083 0.000 2.172 191 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 191 Q C 2.176 178.056 176.000 -0.200 0.000 0.964 191 Q CA 0.979 56.715 55.803 -0.111 0.000 0.855 191 Q CB 0.128 28.808 28.738 -0.098 0.000 0.918 191 Q HN 0.355 nan 8.270 nan 0.000 0.444 192 L N -1.571 119.427 121.223 -0.375 0.000 2.253 192 L HA 0.052 4.392 4.340 0.000 0.000 0.205 192 L C 1.067 177.513 176.870 -0.707 0.000 1.078 192 L CA 0.741 55.148 54.840 -0.722 0.000 0.805 192 L CB 0.243 41.516 42.059 -1.312 0.000 0.963 192 L HN 0.174 nan 8.230 nan 0.000 0.459 193 F N -0.611 119.330 119.950 -0.015 0.000 2.729 193 F HA 0.475 5.002 4.527 0.000 0.000 0.315 193 F C 0.783 176.575 175.800 -0.013 0.000 1.102 193 F CA -0.164 57.825 58.000 -0.017 0.000 1.204 193 F CB 0.917 39.903 39.000 -0.023 0.000 1.052 193 F HN -0.011 nan 8.300 nan 0.000 0.551 194 G N 1.457 110.308 108.800 0.085 0.000 3.225 194 G HA2 -0.029 3.931 3.960 0.000 0.000 0.686 194 G HA3 -0.029 3.931 3.960 0.000 0.000 0.686 194 G C -0.254 174.674 174.900 0.047 0.000 1.105 194 G CA -0.569 44.563 45.100 0.054 0.000 0.831 194 G HN 0.327 nan 8.290 nan 0.000 0.578 195 S N 0.000 115.715 115.700 0.025 0.000 2.498 195 S HA 0.000 4.470 4.470 0.000 0.000 0.327 195 S CA 0.000 58.212 58.200 0.021 0.000 1.107 195 S CB 0.000 63.207 63.200 0.011 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517