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 1ojw_1_A DATA FIRST_RESID 2 DATA SEQUENCE QDcGLPPDVP NAQPALEGRT SFPEDTVITY KcEESFVKIP GEKDSVIcLK DATA SEQUENCE GSQWSDIEEF cNRScEVPTR LNSASLKQPY ITQNYFPVGT VVEYEcRPGY DATA SEQUENCE RREPSLSPKL TcLQNLKWST AVEFcKKKSc PNPGEIRNGQ IDVPGGILFG DATA SEQUENCE ATISFScNTG YKLFGSTSSF cLISGSSVQW SDPLPEcREI YcPAPPQIDN DATA SEQUENCE GIIQGERDHY GYRQSVTYAc NKGFTMIGEH SIYcTVNNDE GEWSGPPPEc DATA SEQUENCE RG 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.949 176.000 -0.085 0.000 1.003 2 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 2 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 3 D N 0.037 120.390 120.400 -0.078 0.000 2.294 3 D HA 0.343 5.013 4.640 0.049 0.000 0.250 3 D C -0.507 175.723 176.300 -0.115 0.000 1.058 3 D CA -0.099 53.846 54.000 -0.090 0.000 0.950 3 D CB 1.317 42.078 40.800 -0.065 0.000 1.158 3 D HN 0.156 nan 8.370 nan 0.000 0.453 4 c N 0.698 119.204 118.600 -0.156 0.000 2.358 4 c HA 0.757 5.356 4.570 0.049 0.000 0.354 4 c C 1.309 175.505 174.090 0.176 0.000 1.183 4 c CA -0.530 55.680 56.329 -0.199 0.000 2.150 4 c CB 1.160 43.106 42.510 -0.939 0.000 2.361 4 c HN 0.665 nan 8.230 nan 0.000 0.535 5 G N 0.762 109.727 108.800 0.275 0.000 2.494 5 G HA2 0.483 4.472 3.960 0.049 0.000 0.270 5 G HA3 0.483 4.472 3.960 0.049 0.000 0.270 5 G C -0.296 175.071 174.900 0.779 0.000 1.423 5 G CA -0.679 44.653 45.100 0.386 0.000 1.055 5 G HN 0.764 nan 8.290 nan 0.000 0.536 6 L N 1.811 123.366 121.223 0.554 0.000 2.514 6 L HA 0.164 4.534 4.340 0.049 0.000 0.280 6 L C -1.637 175.370 176.870 0.228 0.000 1.223 6 L CA -1.277 53.846 54.840 0.471 0.000 0.864 6 L CB 0.130 42.330 42.059 0.235 0.000 1.118 6 L HN 0.279 nan 8.230 nan 0.000 0.494 7 P HA 0.188 nan 4.420 nan 0.000 0.272 7 P C -2.422 174.695 177.300 -0.306 0.000 1.240 7 P CA -1.135 61.375 63.100 -0.983 0.000 0.791 7 P CB -0.374 30.529 31.700 -1.327 0.000 0.978 8 P HA 0.076 nan 4.420 nan 0.000 0.272 8 P C -0.402 176.917 177.300 0.032 0.000 1.248 8 P CA 0.395 63.478 63.100 -0.028 0.000 0.799 8 P CB 0.150 31.829 31.700 -0.035 0.000 0.997 9 D N -0.339 120.070 120.400 0.015 0.000 2.198 9 D HA 0.347 5.017 4.640 0.049 0.000 0.245 9 D C -1.200 175.076 176.300 -0.040 0.000 1.079 9 D CA -0.024 53.992 54.000 0.027 0.000 0.854 9 D CB 0.534 41.340 40.800 0.011 0.000 1.148 9 D HN -0.123 nan 8.370 nan 0.000 0.456 10 V N 4.464 124.350 119.914 -0.046 0.000 2.531 10 V HA 0.410 4.560 4.120 0.049 0.000 0.301 10 V C -2.274 173.756 176.094 -0.106 0.000 1.034 10 V CA -1.895 60.314 62.300 -0.153 0.000 0.865 10 V CB 1.770 33.356 31.823 -0.395 0.000 0.995 10 V HN 0.471 nan 8.190 nan 0.000 0.424 11 P HA 0.236 nan 4.420 nan 0.000 0.268 11 P C 0.224 177.334 177.300 -0.318 0.000 1.204 11 P CA 0.347 63.341 63.100 -0.176 0.000 0.768 11 P CB 0.186 31.789 31.700 -0.163 0.000 0.842 12 N N -0.752 117.737 118.700 -0.351 0.000 2.800 12 N HA -0.193 4.576 4.740 0.049 0.000 0.250 12 N C -0.295 174.956 175.510 -0.432 0.000 1.078 12 N CA 1.579 54.261 53.050 -0.614 0.000 0.804 12 N CB -1.863 35.735 38.487 -1.482 0.000 1.135 12 N HN 0.585 nan 8.380 nan 0.000 0.565 13 A N -0.376 122.328 122.820 -0.193 0.000 2.486 13 A HA 0.724 5.074 4.320 0.049 0.000 0.300 13 A C -1.007 176.669 177.584 0.154 0.000 1.048 13 A CA -0.583 51.452 52.037 -0.004 0.000 0.696 13 A CB 1.903 20.972 19.000 0.114 0.000 1.278 13 A HN -0.028 nan 8.150 nan 0.000 0.405 14 Q N 2.117 122.016 119.800 0.165 0.000 2.309 14 Q HA 0.433 4.802 4.340 0.049 0.000 0.270 14 Q C -2.774 173.203 176.000 -0.038 0.000 1.023 14 Q CA -1.975 53.878 55.803 0.084 0.000 0.758 14 Q CB 2.483 31.241 28.738 0.033 0.000 1.247 14 Q HN 0.580 nan 8.270 nan 0.000 0.455 15 P HA 0.104 nan 4.420 nan 0.000 0.271 15 P C -0.842 176.261 177.300 -0.329 0.000 1.216 15 P CA -0.172 62.535 63.100 -0.655 0.000 0.771 15 P CB 0.692 31.798 31.700 -0.990 0.000 0.864 16 A N 4.335 126.985 122.820 -0.284 0.000 2.666 16 A HA 0.265 4.614 4.320 0.049 0.000 0.312 16 A C 1.223 178.732 177.584 -0.124 0.000 1.471 16 A CA -0.429 51.522 52.037 -0.144 0.000 1.134 16 A CB -0.913 18.030 19.000 -0.095 0.000 1.129 16 A HN 0.525 nan 8.150 nan 0.000 0.539 17 L N 0.805 121.993 121.223 -0.058 0.000 2.249 17 L HA 0.157 4.527 4.340 0.049 0.000 0.207 17 L C 0.897 177.843 176.870 0.127 0.000 1.090 17 L CA 0.495 55.383 54.840 0.080 0.000 0.802 17 L CB -0.431 41.733 42.059 0.175 0.000 0.947 17 L HN 0.769 nan 8.230 nan 0.000 0.453 18 E N -0.422 119.814 120.200 0.059 0.000 2.833 18 E HA -0.213 4.166 4.350 0.049 0.000 0.289 18 E C 1.013 177.642 176.600 0.048 0.000 0.980 18 E CA 0.142 56.572 56.400 0.049 0.000 0.897 18 E CB -1.481 28.252 29.700 0.055 0.000 1.440 18 E HN 0.646 nan 8.360 nan 0.000 0.410 19 G N 0.007 108.836 108.800 0.047 0.000 2.179 19 G HA2 -0.403 3.586 3.960 0.049 0.000 0.260 19 G HA3 -0.403 3.586 3.960 0.049 0.000 0.260 19 G C 0.226 175.135 174.900 0.016 0.000 0.977 19 G CA 0.743 45.860 45.100 0.029 0.000 0.641 19 G HN 0.377 nan 8.290 nan 0.000 0.533 20 R N -0.073 120.445 120.500 0.030 0.000 2.500 20 R HA 0.710 5.080 4.340 0.049 0.000 0.275 20 R C 1.246 177.441 176.300 -0.175 0.000 1.051 20 R CA 0.066 56.119 56.100 -0.079 0.000 1.088 20 R CB 0.620 30.851 30.300 -0.115 0.000 1.063 20 R HN 0.255 nan 8.270 nan 0.000 0.511 21 T N -3.314 111.048 114.554 -0.319 0.000 2.955 21 T HA 0.120 4.500 4.350 0.049 0.000 0.251 21 T C 0.594 174.960 174.700 -0.556 0.000 1.002 21 T CA -0.268 61.658 62.100 -0.290 0.000 0.970 21 T CB 0.445 69.243 68.868 -0.117 0.000 1.091 21 T HN 0.401 nan 8.240 nan 0.000 0.495 22 S N 0.658 115.938 115.700 -0.701 0.000 2.482 22 S HA 0.724 5.223 4.470 0.049 0.000 0.303 22 S C -1.750 172.352 174.600 -0.830 0.000 1.091 22 S CA -0.847 57.001 58.200 -0.587 0.000 1.057 22 S CB 0.392 63.437 63.200 -0.259 0.000 1.031 22 S HN 0.290 nan 8.310 nan 0.000 0.485 23 F N 4.863 124.843 119.950 0.049 0.000 2.507 23 F HA 0.470 5.027 4.527 0.049 0.000 0.328 23 F C -2.196 173.556 175.800 -0.081 0.000 1.136 23 F CA -2.262 55.760 58.000 0.037 0.000 0.930 23 F CB 1.673 40.787 39.000 0.189 0.000 1.166 23 F HN 0.323 nan 8.300 nan 0.000 0.436 24 P HA 0.022 nan 4.420 nan 0.000 0.275 24 P C -0.181 177.099 177.300 -0.033 0.000 1.228 24 P CA -0.294 62.805 63.100 -0.001 0.000 0.786 24 P CB 0.883 32.589 31.700 0.009 0.000 0.927 25 E N 1.508 121.664 120.200 -0.073 0.000 2.568 25 E HA -0.192 4.187 4.350 0.049 0.000 0.262 25 E C -0.110 176.454 176.600 -0.059 0.000 0.961 25 E CA 0.792 57.132 56.400 -0.100 0.000 0.945 25 E CB -0.077 29.574 29.700 -0.082 0.000 0.924 25 E HN 0.391 nan 8.360 nan 0.000 0.467 26 D N 1.054 121.414 120.400 -0.067 0.000 2.384 26 D HA -0.144 4.526 4.640 0.049 0.000 0.170 26 D C -0.508 175.804 176.300 0.021 0.000 1.010 26 D CA 1.453 55.442 54.000 -0.019 0.000 1.035 26 D CB -1.280 39.515 40.800 -0.009 0.000 1.093 26 D HN 0.489 nan 8.370 nan 0.000 0.476 27 T N 1.395 115.969 114.554 0.034 0.000 2.822 27 T HA 0.240 4.620 4.350 0.049 0.000 0.288 27 T C 0.446 175.255 174.700 0.182 0.000 0.991 27 T CA 0.174 62.344 62.100 0.116 0.000 1.176 27 T CB 0.777 69.767 68.868 0.204 0.000 0.951 27 T HN -0.054 nan 8.240 nan 0.000 0.526 28 V N 6.374 126.366 119.914 0.131 0.000 2.394 28 V HA 0.413 4.562 4.120 0.049 0.000 0.282 28 V C 0.239 176.351 176.094 0.031 0.000 1.031 28 V CA -0.712 61.654 62.300 0.111 0.000 0.881 28 V CB 1.354 33.206 31.823 0.049 0.000 0.982 28 V HN 0.720 nan 8.190 nan 0.000 0.451 29 I N 3.853 124.387 120.570 -0.060 0.000 2.441 29 I HA 0.417 4.617 4.170 0.049 0.000 0.295 29 I C 0.223 176.190 176.117 -0.250 0.000 0.994 29 I CA -0.042 61.099 61.300 -0.266 0.000 1.144 29 I CB 2.388 40.004 38.000 -0.640 0.000 1.314 29 I HN 0.537 nan 8.210 nan 0.000 0.445 30 T N 5.659 120.072 114.554 -0.234 0.000 2.895 30 T HA 0.513 4.892 4.350 0.049 0.000 0.283 30 T C -0.781 173.792 174.700 -0.211 0.000 1.014 30 T CA -0.252 61.757 62.100 -0.153 0.000 1.037 30 T CB 1.028 69.844 68.868 -0.087 0.000 1.006 30 T HN 0.183 nan 8.240 nan 0.000 0.468 31 Y N 1.360 121.567 120.300 -0.155 0.000 2.361 31 Y HA 0.454 5.033 4.550 0.048 0.000 0.332 31 Y C 0.851 176.868 175.900 0.195 0.000 1.101 31 Y CA -0.794 57.316 58.100 0.016 0.000 1.137 31 Y CB 1.238 39.761 38.460 0.104 0.000 1.207 31 Y HN 0.153 nan 8.280 nan 0.000 0.463 32 K N 2.661 123.223 120.400 0.269 0.000 2.307 32 K HA 0.350 4.700 4.320 0.049 0.000 0.263 32 K C -0.666 176.017 176.600 0.138 0.000 0.973 32 K CA -0.520 55.885 56.287 0.196 0.000 0.846 32 K CB 1.368 33.921 32.500 0.089 0.000 1.100 32 K HN 0.749 nan 8.250 nan 0.000 0.438 33 c N 2.025 120.660 118.600 0.058 0.000 2.837 33 c HA -0.015 4.585 4.570 0.049 0.000 0.381 33 c C 1.244 175.360 174.090 0.044 0.000 1.298 33 c CA 0.019 56.299 56.329 -0.083 0.000 2.083 33 c CB -0.296 42.149 42.510 -0.107 0.000 2.664 33 c HN 0.706 nan 8.230 nan 0.000 0.736 34 E N -0.435 119.836 120.200 0.119 0.000 2.259 34 E HA 0.259 4.638 4.350 0.049 0.000 0.257 34 E C -0.403 176.356 176.600 0.265 0.000 0.998 34 E CA -0.622 55.900 56.400 0.204 0.000 0.866 34 E CB 0.605 30.436 29.700 0.217 0.000 1.220 34 E HN 0.607 nan 8.360 nan 0.000 0.415 35 E N 0.147 120.433 120.200 0.143 0.000 2.508 35 E HA -0.107 4.273 4.350 0.049 0.000 0.266 35 E C -0.319 176.215 176.600 -0.111 0.000 1.010 35 E CA 1.030 57.453 56.400 0.038 0.000 0.955 35 E CB 0.252 29.960 29.700 0.014 0.000 0.946 35 E HN 0.589 nan 8.360 nan 0.000 0.454 36 S N 0.102 115.695 115.700 -0.178 0.000 3.084 36 S HA -0.246 4.254 4.470 0.049 0.000 0.277 36 S C -0.319 173.927 174.600 -0.589 0.000 1.295 36 S CA 1.071 59.035 58.200 -0.393 0.000 1.170 36 S CB -1.649 61.223 63.200 -0.547 0.000 1.412 36 S HN 0.474 nan 8.310 nan 0.000 0.669 37 F N 0.067 120.007 119.950 -0.016 0.000 2.551 37 F HA 0.700 5.256 4.527 0.048 0.000 0.316 37 F C 0.025 175.811 175.800 -0.023 0.000 1.089 37 F CA -1.038 56.941 58.000 -0.036 0.000 0.915 37 F CB 2.131 41.074 39.000 -0.096 0.000 1.186 37 F HN -0.067 nan 8.300 nan 0.000 0.456 38 V N 3.140 123.185 119.914 0.218 0.000 2.532 38 V HA 0.205 4.354 4.120 0.049 0.000 0.294 38 V C -0.795 175.270 176.094 -0.049 0.000 1.036 38 V CA -1.379 60.993 62.300 0.120 0.000 0.876 38 V CB 1.919 33.882 31.823 0.234 0.000 1.012 38 V HN 0.723 nan 8.190 nan 0.000 0.432 39 K N 4.678 125.004 120.400 -0.124 0.000 2.569 39 K HA 0.116 4.466 4.320 0.049 0.000 0.280 39 K C -0.486 175.892 176.600 -0.370 0.000 0.984 39 K CA 0.326 56.517 56.287 -0.159 0.000 1.064 39 K CB 0.251 32.837 32.500 0.144 0.000 0.866 39 K HN 0.388 nan 8.250 nan 0.000 0.492 40 I N 4.636 125.004 120.570 -0.337 0.000 2.529 40 I HA 0.128 4.328 4.170 0.049 0.000 0.284 40 I C -1.959 173.979 176.117 -0.300 0.000 1.082 40 I CA -2.190 58.805 61.300 -0.509 0.000 1.406 40 I CB 0.567 38.435 38.000 -0.219 0.000 1.405 40 I HN 0.634 nan 8.210 nan 0.000 0.548 41 P HA 0.088 nan 4.420 nan 0.000 0.267 41 P C 0.718 177.971 177.300 -0.078 0.000 1.200 41 P CA 0.438 63.449 63.100 -0.147 0.000 0.772 41 P CB 0.571 32.217 31.700 -0.090 0.000 0.855 42 G N 0.840 109.607 108.800 -0.054 0.000 2.187 42 G HA2 -0.239 3.750 3.960 0.049 0.000 0.261 42 G HA3 -0.239 3.750 3.960 0.049 0.000 0.261 42 G C -0.075 174.802 174.900 -0.038 0.000 1.000 42 G CA -0.043 45.034 45.100 -0.038 0.000 0.718 42 G HN 0.580 nan 8.290 nan 0.000 0.519 43 E N 0.439 120.615 120.200 -0.040 0.000 2.158 43 E HA 0.279 4.658 4.350 0.049 0.000 0.271 43 E C 0.143 176.703 176.600 -0.066 0.000 0.911 43 E CA -0.791 55.592 56.400 -0.029 0.000 0.767 43 E CB 1.201 30.910 29.700 0.015 0.000 1.120 43 E HN 0.474 nan 8.360 nan 0.000 0.405 44 K N 1.875 122.210 120.400 -0.107 0.000 2.451 44 K HA 0.008 4.357 4.320 0.049 0.000 0.280 44 K C 0.022 176.375 176.600 -0.411 0.000 1.020 44 K CA 0.214 56.388 56.287 -0.189 0.000 1.008 44 K CB 0.177 32.588 32.500 -0.149 0.000 0.917 44 K HN 0.398 nan 8.250 nan 0.000 0.478 45 D N -0.087 119.993 120.400 -0.533 0.000 2.620 45 D HA 0.089 4.759 4.640 0.049 0.000 0.260 45 D C -0.571 175.425 176.300 -0.507 0.000 1.367 45 D CA -0.422 52.935 54.000 -1.073 0.000 0.805 45 D CB 0.697 40.827 40.800 -1.118 0.000 1.096 45 D HN 0.178 nan 8.370 nan 0.000 0.488 46 S N -0.065 115.465 115.700 -0.284 0.000 2.548 46 S HA 0.623 5.123 4.470 0.049 0.000 0.276 46 S C -0.639 173.923 174.600 -0.062 0.000 1.129 46 S CA -0.695 57.437 58.200 -0.115 0.000 0.931 46 S CB 1.683 64.826 63.200 -0.095 0.000 1.068 46 S HN 0.255 nan 8.310 nan 0.000 0.480 47 V N 2.188 122.100 119.914 -0.002 0.000 2.975 47 V HA 0.787 4.937 4.120 0.049 0.000 0.318 47 V C -0.375 175.827 176.094 0.179 0.000 1.077 47 V CA -0.717 61.625 62.300 0.071 0.000 1.000 47 V CB 1.621 33.479 31.823 0.059 0.000 1.066 47 V HN 0.874 nan 8.190 nan 0.000 0.452 48 I N 2.936 123.660 120.570 0.256 0.000 2.468 48 I HA 0.443 4.643 4.170 0.049 0.000 0.285 48 I C -0.271 175.962 176.117 0.192 0.000 1.039 48 I CA -0.551 60.885 61.300 0.227 0.000 1.074 48 I CB 1.120 39.175 38.000 0.092 0.000 1.228 48 I HN 1.120 nan 8.210 nan 0.000 0.436 49 c N 8.631 127.235 118.600 0.006 0.000 2.657 49 c HA 0.413 5.012 4.570 0.049 0.000 0.404 49 c C 0.289 174.243 174.090 -0.226 0.000 1.369 49 c CA -0.326 55.726 56.329 -0.461 0.000 1.665 49 c CB -1.672 40.199 42.510 -1.065 0.000 2.453 49 c HN 0.727 nan 8.230 nan 0.000 0.599 50 L N 4.518 125.639 121.223 -0.170 0.000 2.793 50 L HA 0.597 4.966 4.340 0.049 0.000 0.242 50 L C 0.304 177.107 176.870 -0.112 0.000 1.315 50 L CA -1.001 53.779 54.840 -0.101 0.000 1.263 50 L CB -0.092 41.938 42.059 -0.048 0.000 2.076 50 L HN 0.370 nan 8.230 nan 0.000 0.575 51 K N -0.042 120.315 120.400 -0.072 0.000 2.326 51 K HA 0.408 4.757 4.320 0.049 0.000 0.275 51 K C 0.531 177.094 176.600 -0.063 0.000 1.018 51 K CA 0.985 57.234 56.287 -0.064 0.000 0.962 51 K CB 0.469 32.944 32.500 -0.042 0.000 0.953 51 K HN 0.749 nan 8.250 nan 0.000 0.475 52 G N 1.811 110.574 108.800 -0.063 0.000 2.132 52 G HA2 -0.299 3.690 3.960 0.049 0.000 0.228 52 G HA3 -0.299 3.690 3.960 0.049 0.000 0.228 52 G C 0.101 174.960 174.900 -0.069 0.000 1.000 52 G CA 0.272 45.340 45.100 -0.052 0.000 0.693 52 G HN 0.836 nan 8.290 nan 0.000 0.515 53 S N -1.988 113.646 115.700 -0.110 0.000 3.628 53 S HA -0.250 4.250 4.470 0.049 0.000 0.373 53 S C 0.211 174.709 174.600 -0.168 0.000 0.968 53 S CA 2.333 60.438 58.200 -0.158 0.000 1.215 53 S CB -0.970 62.174 63.200 -0.093 0.000 0.912 53 S HN 2.154 nan 8.310 nan 0.000 0.495 54 Q N 0.978 120.668 119.800 -0.184 0.000 2.320 54 Q HA 0.595 4.964 4.340 0.049 0.000 0.268 54 Q C -0.623 175.327 176.000 -0.082 0.000 1.023 54 Q CA -0.687 55.060 55.803 -0.092 0.000 0.744 54 Q CB 0.766 29.487 28.738 -0.028 0.000 1.246 54 Q HN 0.550 nan 8.270 nan 0.000 0.462 55 W N 2.890 124.195 121.300 0.008 0.000 2.181 55 W HA 0.223 4.913 4.660 0.050 0.000 0.335 55 W C 1.095 177.607 176.519 -0.012 0.000 1.310 55 W CA -0.242 57.100 57.345 -0.006 0.000 1.226 55 W CB 0.826 30.282 29.460 -0.006 0.000 1.155 55 W HN 0.745 nan 8.180 nan 0.000 0.565 56 S N 1.371 117.230 115.700 0.265 0.000 2.641 56 S HA 0.050 4.550 4.470 0.049 0.000 0.251 56 S C -0.048 174.607 174.600 0.092 0.000 1.332 56 S CA -0.561 57.716 58.200 0.128 0.000 0.968 56 S CB 0.500 63.755 63.200 0.092 0.000 0.987 56 S HN 0.447 nan 8.310 nan 0.000 0.587 57 D N 0.322 120.742 120.400 0.033 0.000 2.264 57 D HA 0.490 5.160 4.640 0.049 0.000 0.249 57 D C -0.461 175.808 176.300 -0.051 0.000 1.070 57 D CA -0.080 53.917 54.000 -0.005 0.000 0.912 57 D CB 1.208 42.002 40.800 -0.010 0.000 1.193 57 D HN 0.510 nan 8.370 nan 0.000 0.427 58 I N 1.437 121.952 120.570 -0.093 0.000 2.710 58 I HA 0.131 4.331 4.170 0.049 0.000 0.290 58 I C -1.473 174.549 176.117 -0.157 0.000 1.318 58 I CA -0.478 60.723 61.300 -0.165 0.000 1.045 58 I CB 2.010 39.840 38.000 -0.283 0.000 1.307 58 I HN 0.218 nan 8.210 nan 0.000 0.424 59 E N 4.895 125.023 120.200 -0.119 0.000 2.221 59 E HA 0.377 4.756 4.350 0.049 0.000 0.268 59 E C -0.952 175.639 176.600 -0.015 0.000 0.933 59 E CA -0.672 55.684 56.400 -0.073 0.000 0.809 59 E CB 1.366 31.037 29.700 -0.047 0.000 1.190 59 E HN 0.398 nan 8.360 nan 0.000 0.406 60 E N 1.256 121.444 120.200 -0.020 0.000 2.966 60 E HA -0.136 4.244 4.350 0.049 0.000 0.254 60 E C -0.163 176.480 176.600 0.071 0.000 0.923 60 E CA 0.596 56.991 56.400 -0.009 0.000 0.960 60 E CB 0.076 29.717 29.700 -0.099 0.000 0.901 60 E HN 0.438 nan 8.360 nan 0.000 0.525 61 F N 0.429 120.274 119.950 -0.175 0.000 2.781 61 F HA 0.355 4.911 4.527 0.047 0.000 0.322 61 F C -0.170 175.549 175.800 -0.135 0.000 1.108 61 F CA -1.099 56.814 58.000 -0.145 0.000 1.179 61 F CB -0.298 38.615 39.000 -0.144 0.000 1.072 61 F HN 0.133 nan 8.300 nan 0.000 0.545 62 c N 2.137 120.307 118.600 -0.718 0.000 2.341 62 c HA 0.629 5.228 4.570 0.049 0.000 0.338 62 c C 0.132 174.103 174.090 -0.199 0.000 1.257 62 c CA -0.381 55.595 56.329 -0.589 0.000 1.883 62 c CB 0.477 42.476 42.510 -0.852 0.000 2.334 62 c HN 0.513 nan 8.230 nan 0.000 0.524 63 N N 0.451 119.216 118.700 0.108 0.000 2.405 63 N HA 0.513 5.282 4.740 0.049 0.000 0.285 63 N C -0.993 174.791 175.510 0.457 0.000 1.262 63 N CA -0.739 52.491 53.050 0.300 0.000 0.773 63 N CB 1.467 40.129 38.487 0.292 0.000 1.490 63 N HN 0.575 nan 8.380 nan 0.000 0.486 64 R N 0.296 120.944 120.500 0.246 0.000 2.390 64 R HA 0.564 4.934 4.340 0.049 0.000 0.291 64 R C -0.116 176.153 176.300 -0.052 0.000 1.070 64 R CA -0.461 55.605 56.100 -0.056 0.000 1.014 64 R CB 0.735 30.959 30.300 -0.128 0.000 1.007 64 R HN 0.465 nan 8.270 nan 0.000 0.466 65 S N 1.438 117.072 115.700 -0.111 0.000 2.565 65 S HA 0.376 4.875 4.470 0.049 0.000 0.269 65 S C -0.784 173.763 174.600 -0.088 0.000 1.153 65 S CA -0.941 57.207 58.200 -0.087 0.000 0.835 65 S CB 1.057 64.254 63.200 -0.006 0.000 1.122 65 S HN 0.642 nan 8.310 nan 0.000 0.462 66 c N 2.658 121.207 118.600 -0.086 0.000 2.459 66 c HA 0.645 5.244 4.570 0.049 0.000 0.374 66 c C 0.661 174.936 174.090 0.309 0.000 1.241 66 c CA -0.309 55.963 56.329 -0.095 0.000 2.352 66 c CB 0.198 42.273 42.510 -0.725 0.000 2.490 66 c HN 0.979 nan 8.230 nan 0.000 0.583 67 E N 0.755 121.136 120.200 0.301 0.000 2.428 67 E HA 0.192 4.571 4.350 0.049 0.000 0.257 67 E C -0.189 176.763 176.600 0.587 0.000 1.197 67 E CA -0.062 56.562 56.400 0.373 0.000 0.974 67 E CB 0.208 30.054 29.700 0.244 0.000 0.976 67 E HN 0.446 nan 8.360 nan 0.000 0.463 68 V N 2.440 122.642 119.914 0.480 0.000 2.720 68 V HA 0.019 4.168 4.120 0.049 0.000 0.307 68 V C -1.988 174.184 176.094 0.131 0.000 1.071 68 V CA -1.114 61.453 62.300 0.444 0.000 1.199 68 V CB -0.366 31.634 31.823 0.296 0.000 0.900 68 V HN 0.617 nan 8.190 nan 0.000 0.494 69 P HA 0.040 nan 4.420 nan 0.000 0.264 69 P C 0.172 177.363 177.300 -0.182 0.000 1.183 69 P CA 0.329 63.112 63.100 -0.530 0.000 0.763 69 P CB 0.138 31.421 31.700 -0.696 0.000 0.807 70 T N 3.705 118.170 114.554 -0.149 0.000 2.930 70 T HA 0.057 4.437 4.350 0.049 0.000 0.306 70 T C 0.645 175.334 174.700 -0.018 0.000 1.045 70 T CA -0.251 61.826 62.100 -0.038 0.000 1.134 70 T CB 0.076 68.933 68.868 -0.018 0.000 0.961 70 T HN 0.275 nan 8.240 nan 0.000 0.545 71 R N 3.025 123.525 120.500 -0.000 0.000 2.585 71 R HA 0.146 4.515 4.340 0.049 0.000 0.275 71 R C -0.564 175.714 176.300 -0.037 0.000 1.018 71 R CA 0.196 56.297 56.100 0.003 0.000 1.072 71 R CB 0.130 30.432 30.300 0.004 0.000 0.953 71 R HN 0.512 nan 8.270 nan 0.000 0.419 72 L N 3.922 125.107 121.223 -0.064 0.000 2.365 72 L HA 0.229 4.599 4.340 0.049 0.000 0.273 72 L C 0.652 177.407 176.870 -0.191 0.000 1.000 72 L CA -0.655 54.085 54.840 -0.167 0.000 0.819 72 L CB 2.064 43.939 42.059 -0.307 0.000 1.284 72 L HN 0.697 nan 8.230 nan 0.000 0.418 73 N N -0.010 118.562 118.700 -0.213 0.000 2.331 73 N HA -0.149 4.621 4.740 0.049 0.000 0.180 73 N C 1.785 176.972 175.510 -0.537 0.000 1.019 73 N CA 1.131 54.054 53.050 -0.212 0.000 0.881 73 N CB 0.202 38.641 38.487 -0.080 0.000 0.972 73 N HN 0.672 nan 8.380 nan 0.000 0.435 74 S N -0.512 114.718 115.700 -0.783 0.000 2.371 74 S HA 0.292 4.791 4.470 0.049 0.000 0.221 74 S C 0.770 174.872 174.600 -0.830 0.000 1.036 74 S CA 0.215 57.589 58.200 -1.377 0.000 0.965 74 S CB 0.003 62.609 63.200 -0.991 0.000 0.845 74 S HN 0.183 nan 8.310 nan 0.000 0.475 75 A N 1.221 123.707 122.820 -0.557 0.000 2.380 75 A HA 0.756 5.105 4.320 0.049 0.000 0.315 75 A C -0.214 177.365 177.584 -0.008 0.000 1.101 75 A CA -0.352 51.528 52.037 -0.262 0.000 0.771 75 A CB 1.719 20.580 19.000 -0.232 0.000 1.287 75 A HN 0.808 nan 8.150 nan 0.000 0.436 76 S N 1.734 117.504 115.700 0.117 0.000 2.513 76 S HA 0.653 5.152 4.470 0.049 0.000 0.299 76 S C -0.343 174.341 174.600 0.140 0.000 1.087 76 S CA -0.641 57.645 58.200 0.145 0.000 1.012 76 S CB 0.793 64.020 63.200 0.046 0.000 1.044 76 S HN 0.691 nan 8.310 nan 0.000 0.485 77 L N 2.741 123.954 121.223 -0.016 0.000 2.517 77 L HA 0.224 4.594 4.340 0.049 0.000 0.294 77 L C 0.914 177.724 176.870 -0.100 0.000 1.264 77 L CA 1.097 55.776 54.840 -0.268 0.000 0.839 77 L CB -0.118 41.781 42.059 -0.267 0.000 1.098 77 L HN 0.783 nan 8.230 nan 0.000 0.525 78 K N 0.923 121.251 120.400 -0.120 0.000 2.288 78 K HA 0.368 4.717 4.320 0.049 0.000 0.234 78 K C -0.638 176.104 176.600 0.237 0.000 1.037 78 K CA -1.086 55.228 56.287 0.046 0.000 0.914 78 K CB 0.751 33.266 32.500 0.025 0.000 1.197 78 K HN 0.329 nan 8.250 nan 0.000 0.471 79 Q N 1.795 121.712 119.800 0.195 0.000 2.288 79 Q HA 0.147 4.517 4.340 0.049 0.000 0.254 79 Q C -1.987 174.072 176.000 0.098 0.000 0.932 79 Q CA -1.380 54.507 55.803 0.140 0.000 0.902 79 Q CB 0.817 29.593 28.738 0.063 0.000 1.203 79 Q HN 0.193 nan 8.270 nan 0.000 0.415 80 P HA 0.094 nan 4.420 nan 0.000 0.280 80 P C -0.376 176.901 177.300 -0.038 0.000 1.431 80 P CA 0.112 63.159 63.100 -0.089 0.000 1.058 80 P CB 0.242 31.861 31.700 -0.135 0.000 1.521 81 Y N -0.473 119.848 120.300 0.035 0.000 2.465 81 Y HA -0.070 4.499 4.550 0.032 0.000 0.289 81 Y C 2.119 178.068 175.900 0.081 0.000 1.150 81 Y CA 0.223 58.373 58.100 0.085 0.000 1.293 81 Y CB -1.441 37.001 38.460 -0.030 0.000 0.977 81 Y HN -0.053 nan 8.280 nan 0.000 0.556 82 I N 0.191 120.882 120.570 0.201 0.000 2.614 82 I HA -0.185 4.015 4.170 0.049 0.000 0.258 82 I C 1.826 178.009 176.117 0.111 0.000 1.189 82 I CA 1.699 63.068 61.300 0.115 0.000 1.462 82 I CB -0.157 37.887 38.000 0.073 0.000 1.092 82 I HN 0.352 nan 8.210 nan 0.000 0.442 83 T N -3.550 111.066 114.554 0.103 0.000 3.084 83 T HA 0.281 4.660 4.350 0.049 0.000 0.270 83 T C 0.689 175.423 174.700 0.057 0.000 1.008 83 T CA -0.384 61.757 62.100 0.069 0.000 0.900 83 T CB -0.033 68.858 68.868 0.038 0.000 1.084 83 T HN 0.183 nan 8.240 nan 0.000 0.538 84 Q N 1.604 121.462 119.800 0.097 0.000 2.237 84 Q HA 0.533 4.902 4.340 0.049 0.000 0.219 84 Q C 0.692 176.591 176.000 -0.168 0.000 0.999 84 Q CA -0.054 55.738 55.803 -0.019 0.000 0.959 84 Q CB 0.867 29.620 28.738 0.026 0.000 1.173 84 Q HN 0.665 nan 8.270 nan 0.000 0.527 85 N N -2.232 116.186 118.700 -0.470 0.000 1.893 85 N HA -0.046 4.723 4.740 0.049 0.000 0.232 85 N C -0.916 174.225 175.510 -0.614 0.000 1.392 85 N CA -0.326 52.437 53.050 -0.479 0.000 0.801 85 N CB 0.153 38.566 38.487 -0.124 0.000 1.084 85 N HN 0.470 nan 8.380 nan 0.000 0.479 86 Y N 1.701 121.590 120.300 -0.684 0.000 2.650 86 Y HA 0.428 5.005 4.550 0.044 0.000 0.343 86 Y C -1.095 174.568 175.900 -0.394 0.000 1.078 86 Y CA -1.108 56.753 58.100 -0.398 0.000 1.356 86 Y CB -0.060 38.286 38.460 -0.189 0.000 1.204 86 Y HN -0.046 nan 8.280 nan 0.000 0.508 87 F N 8.047 127.903 119.950 -0.156 0.000 2.441 87 F HA 0.305 4.843 4.527 0.018 0.000 0.337 87 F C -1.946 173.619 175.800 -0.393 0.000 1.182 87 F CA -2.598 55.282 58.000 -0.200 0.000 1.279 87 F CB 0.129 39.179 39.000 0.084 0.000 1.614 87 F HN 0.422 nan 8.300 nan 0.000 0.574 88 P HA -0.065 nan 4.420 nan 0.000 0.267 88 P C 0.160 177.331 177.300 -0.215 0.000 1.200 88 P CA 0.184 63.024 63.100 -0.433 0.000 0.772 88 P CB 1.310 32.694 31.700 -0.527 0.000 0.855 89 V N 2.206 122.018 119.914 -0.171 0.000 2.788 89 V HA 0.238 4.387 4.120 0.049 0.000 0.307 89 V C 1.776 177.804 176.094 -0.110 0.000 1.069 89 V CA 1.772 63.973 62.300 -0.166 0.000 1.173 89 V CB -0.482 31.254 31.823 -0.145 0.000 0.925 89 V HN 1.082 nan 8.190 nan 0.000 0.492 90 G N 3.185 111.923 108.800 -0.103 0.000 2.149 90 G HA2 -0.203 3.786 3.960 0.049 0.000 0.235 90 G HA3 -0.203 3.786 3.960 0.049 0.000 0.235 90 G C 0.131 175.025 174.900 -0.010 0.000 1.018 90 G CA 0.080 45.152 45.100 -0.047 0.000 0.728 90 G HN 0.816 nan 8.290 nan 0.000 0.508 91 T N 0.304 114.858 114.554 0.001 0.000 2.829 91 T HA 0.639 5.019 4.350 0.049 0.000 0.282 91 T C 0.475 175.278 174.700 0.173 0.000 0.990 91 T CA 0.118 62.274 62.100 0.093 0.000 1.028 91 T CB 2.300 71.252 68.868 0.140 0.000 0.951 91 T HN 1.319 nan 8.240 nan 0.000 0.460 92 V N 1.272 121.286 119.914 0.166 0.000 2.547 92 V HA 0.913 5.063 4.120 0.049 0.000 0.299 92 V C -0.225 175.915 176.094 0.077 0.000 1.040 92 V CA -1.014 61.353 62.300 0.112 0.000 0.913 92 V CB 1.217 33.074 31.823 0.055 0.000 0.992 92 V HN 0.705 nan 8.190 nan 0.000 0.449 93 V N 0.915 120.696 119.914 -0.223 0.000 2.604 93 V HA 0.674 4.823 4.120 0.049 0.000 0.305 93 V C -0.311 175.249 176.094 -0.890 0.000 1.043 93 V CA -0.599 61.283 62.300 -0.695 0.000 0.888 93 V CB 1.455 32.816 31.823 -0.769 0.000 0.995 93 V HN 1.061 nan 8.190 nan 0.000 0.429 94 E N 2.229 121.616 120.200 -1.356 0.000 2.166 94 E HA 0.514 4.894 4.350 0.049 0.000 0.275 94 E C -1.677 174.567 176.600 -0.594 0.000 0.941 94 E CA -0.632 55.330 56.400 -0.731 0.000 0.784 94 E CB 1.598 31.007 29.700 -0.485 0.000 1.115 94 E HN 0.773 nan 8.360 nan 0.000 0.399 95 Y N 1.379 121.529 120.300 -0.249 0.000 2.488 95 Y HA 0.240 4.820 4.550 0.050 0.000 0.325 95 Y C 0.137 176.039 175.900 0.003 0.000 1.204 95 Y CA -0.516 57.541 58.100 -0.072 0.000 1.229 95 Y CB 1.485 40.038 38.460 0.155 0.000 1.274 95 Y HN 0.440 nan 8.280 nan 0.000 0.493 96 E N 0.027 120.353 120.200 0.209 0.000 2.263 96 E HA 0.448 4.828 4.350 0.049 0.000 0.268 96 E C -1.435 175.206 176.600 0.069 0.000 0.884 96 E CA -0.886 55.582 56.400 0.113 0.000 0.766 96 E CB 1.031 30.766 29.700 0.058 0.000 1.196 96 E HN 0.462 nan 8.360 nan 0.000 0.416 97 c N 2.869 121.487 118.600 0.029 0.000 2.608 97 c HA 0.020 4.619 4.570 0.049 0.000 0.407 97 c C 1.150 175.220 174.090 -0.033 0.000 1.322 97 c CA 0.077 56.380 56.329 -0.043 0.000 1.778 97 c CB -0.764 41.740 42.510 -0.009 0.000 2.654 97 c HN 0.730 nan 8.230 nan 0.000 0.622 98 R N 2.284 122.737 120.500 -0.079 0.000 2.527 98 R HA 0.403 4.772 4.340 0.049 0.000 0.236 98 R C -2.555 173.791 176.300 0.076 0.000 1.257 98 R CA -0.916 55.175 56.100 -0.016 0.000 1.088 98 R CB -0.092 30.155 30.300 -0.089 0.000 1.396 98 R HN 0.403 nan 8.270 nan 0.000 0.571 99 P HA 0.247 nan 4.420 nan 0.000 0.304 99 P C -1.463 175.689 177.300 -0.246 0.000 1.406 99 P CA -0.416 62.630 63.100 -0.090 0.000 0.948 99 P CB 1.873 33.526 31.700 -0.079 0.000 0.972 100 G N 2.961 111.240 108.800 -0.868 0.000 2.660 100 G HA2 0.584 4.573 3.960 0.049 0.000 0.305 100 G HA3 0.584 4.573 3.960 0.049 0.000 0.305 100 G C -1.467 173.064 174.900 -0.616 0.000 1.329 100 G CA -0.210 44.491 45.100 -0.664 0.000 1.000 100 G HN 0.301 nan 8.290 nan 0.000 0.514 101 Y N 0.560 120.711 120.300 -0.249 0.000 2.570 101 Y HA 0.686 5.270 4.550 0.055 0.000 0.345 101 Y C 0.441 176.266 175.900 -0.125 0.000 1.014 101 Y CA -1.291 56.719 58.100 -0.150 0.000 1.063 101 Y CB 2.578 40.960 38.460 -0.130 0.000 1.272 101 Y HN 0.659 nan 8.280 nan 0.000 0.477 102 R N 0.935 121.469 120.500 0.057 0.000 2.740 102 R HA 0.607 4.977 4.340 0.049 0.000 0.282 102 R C -1.062 175.246 176.300 0.013 0.000 0.969 102 R CA -1.082 55.026 56.100 0.012 0.000 0.918 102 R CB 1.385 31.676 30.300 -0.015 0.000 1.175 102 R HN 0.455 nan 8.270 nan 0.000 0.464 103 R N 1.571 122.081 120.500 0.017 0.000 2.537 103 R HA 0.005 4.374 4.340 0.049 0.000 0.280 103 R C -0.498 175.823 176.300 0.034 0.000 1.058 103 R CA -0.120 56.000 56.100 0.034 0.000 1.057 103 R CB 0.962 31.293 30.300 0.051 0.000 0.973 103 R HN 0.745 nan 8.270 nan 0.000 0.438 104 E N 6.030 126.262 120.200 0.052 0.000 2.079 104 E HA 0.155 4.534 4.350 0.049 0.000 0.252 104 E C -1.572 175.060 176.600 0.054 0.000 0.992 104 E CA -2.041 54.387 56.400 0.046 0.000 0.829 104 E CB 0.671 30.399 29.700 0.048 0.000 1.158 104 E HN 0.251 nan 8.360 nan 0.000 0.435 105 P HA -0.382 nan 4.420 nan 0.000 0.229 105 P C 0.874 178.193 177.300 0.030 0.000 1.147 105 P CA 2.236 65.355 63.100 0.032 0.000 0.949 105 P CB -0.169 31.544 31.700 0.021 0.000 0.786 106 S N -1.061 114.656 115.700 0.028 0.000 2.500 106 S HA 0.011 4.511 4.470 0.049 0.000 0.239 106 S C 1.172 175.788 174.600 0.026 0.000 0.989 106 S CA 0.435 58.648 58.200 0.023 0.000 0.951 106 S CB -0.666 62.545 63.200 0.019 0.000 0.759 106 S HN 0.119 nan 8.310 nan 0.000 0.523 107 L N 1.163 122.413 121.223 0.046 0.000 2.334 107 L HA 0.488 4.858 4.340 0.049 0.000 0.276 107 L C 0.106 176.995 176.870 0.032 0.000 1.014 107 L CA -0.534 54.338 54.840 0.053 0.000 0.815 107 L CB 1.778 43.903 42.059 0.111 0.000 1.268 107 L HN 0.036 nan 8.230 nan 0.000 0.428 108 S N 2.975 118.647 115.700 -0.047 0.000 2.523 108 S HA 0.303 4.802 4.470 0.049 0.000 0.275 108 S C -1.581 172.803 174.600 -0.361 0.000 1.281 108 S CA -1.105 57.017 58.200 -0.130 0.000 1.050 108 S CB 0.952 64.075 63.200 -0.129 0.000 0.937 108 S HN 0.442 nan 8.310 nan 0.000 0.492 109 P HA 0.149 nan 4.420 nan 0.000 0.257 109 P C -0.416 176.574 177.300 -0.516 0.000 1.281 109 P CA 0.128 62.863 63.100 -0.609 0.000 0.826 109 P CB 0.192 31.908 31.700 0.026 0.000 1.237 110 K N 0.079 120.248 120.400 -0.384 0.000 2.106 110 K HA 0.590 4.940 4.320 0.049 0.000 0.246 110 K C -0.038 176.421 176.600 -0.235 0.000 0.987 110 K CA -0.815 55.315 56.287 -0.262 0.000 0.904 110 K CB 1.389 33.782 32.500 -0.178 0.000 1.071 110 K HN -0.024 nan 8.250 nan 0.000 0.453 111 L N 0.215 121.338 121.223 -0.165 0.000 2.359 111 L HA 0.513 4.883 4.340 0.049 0.000 0.256 111 L C -0.614 176.334 176.870 0.131 0.000 1.026 111 L CA -0.672 54.129 54.840 -0.064 0.000 0.828 111 L CB 2.742 44.702 42.059 -0.166 0.000 1.406 111 L HN 0.669 nan 8.230 nan 0.000 0.413 112 T N 0.026 114.791 114.554 0.351 0.000 2.900 112 T HA 0.243 4.623 4.350 0.049 0.000 0.303 112 T C -1.386 173.437 174.700 0.204 0.000 1.142 112 T CA -0.311 61.980 62.100 0.319 0.000 1.007 112 T CB 2.099 71.027 68.868 0.101 0.000 1.156 112 T HN 0.649 nan 8.240 nan 0.000 0.490 113 c N 5.153 123.589 118.600 -0.273 0.000 2.264 113 c HA 0.752 5.351 4.570 0.049 0.000 0.324 113 c C -0.134 173.708 174.090 -0.415 0.000 1.267 113 c CA -0.760 55.101 56.329 -0.780 0.000 1.618 113 c CB -1.869 39.918 42.510 -1.206 0.000 2.278 113 c HN 0.687 nan 8.230 nan 0.000 0.499 114 L N 4.312 125.318 121.223 -0.362 0.000 2.482 114 L HA 0.303 4.672 4.340 0.049 0.000 0.242 114 L C 1.839 178.593 176.870 -0.193 0.000 1.210 114 L CA 0.542 55.256 54.840 -0.210 0.000 0.819 114 L CB 0.035 42.012 42.059 -0.137 0.000 1.203 114 L HN 0.684 nan 8.230 nan 0.000 0.495 115 Q N 0.795 120.517 119.800 -0.130 0.000 2.123 115 Q HA -0.115 4.254 4.340 0.049 0.000 0.199 115 Q C 0.943 176.876 176.000 -0.112 0.000 0.966 115 Q CA 1.207 56.944 55.803 -0.109 0.000 0.845 115 Q CB -0.096 28.597 28.738 -0.075 0.000 0.907 115 Q HN 0.781 nan 8.270 nan 0.000 0.439 116 N N -0.171 118.467 118.700 -0.104 0.000 2.362 116 N HA -0.001 4.769 4.740 0.049 0.000 0.211 116 N C -0.295 175.144 175.510 -0.119 0.000 1.170 116 N CA -0.007 52.986 53.050 -0.095 0.000 0.828 116 N CB -0.605 37.842 38.487 -0.066 0.000 1.034 116 N HN 0.197 nan 8.380 nan 0.000 0.475 117 L N -1.637 119.487 121.223 -0.165 0.000 3.573 117 L HA -0.276 4.093 4.340 0.049 0.000 0.578 117 L C -0.272 176.472 176.870 -0.209 0.000 1.299 117 L CA 0.625 55.340 54.840 -0.209 0.000 0.914 117 L CB -1.538 40.416 42.059 -0.174 0.000 1.563 117 L HN 0.374 nan 8.230 nan 0.000 0.860 118 K N -0.754 119.490 120.400 -0.261 0.000 2.283 118 K HA 0.682 5.032 4.320 0.049 0.000 0.257 118 K C -1.058 175.338 176.600 -0.341 0.000 1.066 118 K CA -0.795 55.375 56.287 -0.195 0.000 0.891 118 K CB 2.110 34.571 32.500 -0.066 0.000 1.438 118 K HN 0.082 nan 8.250 nan 0.000 0.464 119 W N 0.350 121.628 121.300 -0.036 0.000 2.799 119 W HA 0.255 4.950 4.660 0.058 0.000 0.349 119 W C 0.160 176.654 176.519 -0.042 0.000 1.100 119 W CA -0.678 56.638 57.345 -0.047 0.000 1.174 119 W CB 1.654 31.084 29.460 -0.050 0.000 1.427 119 W HN 0.482 nan 8.180 nan 0.000 0.547 120 S N 0.780 116.656 115.700 0.293 0.000 2.481 120 S HA 0.119 4.618 4.470 0.049 0.000 0.282 120 S C 0.126 174.790 174.600 0.106 0.000 1.243 120 S CA -0.468 57.815 58.200 0.138 0.000 1.078 120 S CB -0.131 63.127 63.200 0.096 0.000 0.916 120 S HN 0.395 nan 8.310 nan 0.000 0.495 121 T N 4.333 118.928 114.554 0.069 0.000 2.800 121 T HA 0.314 4.693 4.350 0.049 0.000 0.283 121 T C 0.753 175.464 174.700 0.018 0.000 0.999 121 T CA 0.234 62.360 62.100 0.043 0.000 1.176 121 T CB -0.241 68.645 68.868 0.030 0.000 0.973 121 T HN 1.034 nan 8.240 nan 0.000 0.519 122 A N 4.016 126.841 122.820 0.009 0.000 2.462 122 A HA 0.512 4.861 4.320 0.049 0.000 0.243 122 A C 0.966 178.597 177.584 0.078 0.000 1.076 122 A CA -0.800 51.247 52.037 0.016 0.000 0.773 122 A CB 0.049 19.069 19.000 0.034 0.000 1.010 122 A HN 0.873 nan 8.150 nan 0.000 0.493 123 V N 0.085 120.080 119.914 0.136 0.000 3.882 123 V HA 0.391 4.540 4.120 0.049 0.000 0.271 123 V C 0.655 176.892 176.094 0.239 0.000 1.026 123 V CA -0.401 61.997 62.300 0.162 0.000 0.841 123 V CB 0.100 32.002 31.823 0.131 0.000 1.206 123 V HN 0.789 nan 8.190 nan 0.000 0.404 124 E N 0.092 120.385 120.200 0.156 0.000 2.723 124 E HA 0.249 4.628 4.350 0.049 0.000 0.219 124 E C 1.076 177.674 176.600 -0.004 0.000 1.060 124 E CA -0.053 56.347 56.400 0.000 0.000 1.291 124 E CB 0.080 29.774 29.700 -0.011 0.000 1.265 124 E HN 0.767 nan 8.360 nan 0.000 0.438 125 F N -1.257 118.645 119.950 -0.079 0.000 2.154 125 F HA -0.145 4.407 4.527 0.041 0.000 0.301 125 F C 1.189 176.961 175.800 -0.047 0.000 1.087 125 F CA 0.125 58.087 58.000 -0.062 0.000 1.274 125 F CB -0.377 38.577 39.000 -0.077 0.000 1.009 125 F HN -0.034 nan 8.300 nan 0.000 0.485 126 c N 3.114 121.351 118.600 -0.604 0.000 2.239 126 c HA 0.487 5.087 4.570 0.049 0.000 0.323 126 c C 0.326 174.322 174.090 -0.155 0.000 1.205 126 c CA -1.034 55.075 56.329 -0.367 0.000 1.584 126 c CB -0.179 41.998 42.510 -0.554 0.000 2.201 126 c HN 0.135 nan 8.230 nan 0.000 0.475 127 K N 1.932 122.329 120.400 -0.004 0.000 2.090 127 K HA 0.388 4.737 4.320 0.049 0.000 0.249 127 K C 0.101 176.788 176.600 0.145 0.000 0.995 127 K CA -0.497 55.828 56.287 0.062 0.000 0.914 127 K CB 0.510 33.019 32.500 0.015 0.000 1.057 127 K HN 0.504 nan 8.250 nan 0.000 0.462 128 K N 1.584 122.021 120.400 0.062 0.000 2.350 128 K HA 0.087 4.437 4.320 0.049 0.000 0.279 128 K C -0.153 176.370 176.600 -0.127 0.000 1.027 128 K CA 0.087 56.288 56.287 -0.144 0.000 0.969 128 K CB 0.574 33.008 32.500 -0.110 0.000 0.954 128 K HN 0.251 nan 8.250 nan 0.000 0.474 129 K N 1.386 121.659 120.400 -0.212 0.000 2.350 129 K HA 0.016 4.365 4.320 0.049 0.000 0.279 129 K C 0.016 176.545 176.600 -0.119 0.000 1.027 129 K CA 0.042 56.232 56.287 -0.163 0.000 0.969 129 K CB 1.142 33.495 32.500 -0.244 0.000 0.954 129 K HN 0.434 nan 8.250 nan 0.000 0.474 130 S N 2.068 117.708 115.700 -0.100 0.000 2.586 130 S HA 0.196 4.695 4.470 0.049 0.000 0.274 130 S C -0.122 174.398 174.600 -0.135 0.000 1.281 130 S CA -0.886 57.258 58.200 -0.094 0.000 1.035 130 S CB 0.589 63.758 63.200 -0.051 0.000 0.962 130 S HN 0.619 nan 8.310 nan 0.000 0.512 131 c N 4.342 122.830 118.600 -0.188 0.000 2.362 131 c HA 0.669 5.269 4.570 0.049 0.000 0.363 131 c C -2.219 171.850 174.090 -0.035 0.000 1.220 131 c CA -1.450 54.698 56.329 -0.301 0.000 2.379 131 c CB 0.532 42.511 42.510 -0.885 0.000 2.351 131 c HN 0.721 nan 8.230 nan 0.000 0.582 132 P HA 0.104 nan 4.420 nan 0.000 0.271 132 P C -0.761 176.778 177.300 0.397 0.000 1.216 132 P CA -0.067 63.154 63.100 0.203 0.000 0.776 132 P CB 0.260 32.081 31.700 0.202 0.000 0.881 133 N N 3.914 122.751 118.700 0.228 0.000 2.301 133 N HA -0.069 4.700 4.740 0.049 0.000 0.267 133 N C -1.317 174.288 175.510 0.158 0.000 1.304 133 N CA -0.740 52.420 53.050 0.183 0.000 0.851 133 N CB -0.266 38.276 38.487 0.091 0.000 1.070 133 N HN 0.251 nan 8.380 nan 0.000 0.483 134 P HA -0.033 nan 4.420 nan 0.000 0.217 134 P C 0.468 177.701 177.300 -0.111 0.000 1.151 134 P CA 1.659 64.628 63.100 -0.219 0.000 0.849 134 P CB -0.212 31.310 31.700 -0.298 0.000 0.787 135 G N -1.053 107.721 108.800 -0.043 0.000 2.472 135 G HA2 -0.097 3.893 3.960 0.049 0.000 0.205 135 G HA3 -0.097 3.893 3.960 0.049 0.000 0.205 135 G C -1.186 173.687 174.900 -0.046 0.000 1.270 135 G CA -0.239 44.840 45.100 -0.036 0.000 0.974 135 G HN 0.443 nan 8.290 nan 0.000 0.542 136 E N -0.840 119.328 120.200 -0.053 0.000 2.256 136 E HA 0.716 5.096 4.350 0.049 0.000 0.267 136 E C -0.415 176.136 176.600 -0.082 0.000 0.892 136 E CA -0.891 55.475 56.400 -0.057 0.000 0.775 136 E CB 1.367 31.038 29.700 -0.048 0.000 1.207 136 E HN 0.606 nan 8.360 nan 0.000 0.420 137 I N 4.036 124.553 120.570 -0.087 0.000 2.355 137 I HA 0.339 4.539 4.170 0.049 0.000 0.288 137 I C 0.287 176.324 176.117 -0.133 0.000 0.999 137 I CA -0.870 60.357 61.300 -0.122 0.000 1.163 137 I CB 1.379 39.302 38.000 -0.129 0.000 1.316 137 I HN 0.459 nan 8.210 nan 0.000 0.454 138 R N 6.690 127.101 120.500 -0.148 0.000 2.473 138 R HA -0.031 4.339 4.340 0.049 0.000 0.315 138 R C 0.171 176.302 176.300 -0.282 0.000 0.972 138 R CA 0.477 56.468 56.100 -0.181 0.000 1.047 138 R CB 0.046 30.247 30.300 -0.165 0.000 0.932 138 R HN 0.659 nan 8.270 nan 0.000 0.411 139 N N 1.348 119.859 118.700 -0.315 0.000 2.735 139 N HA -0.173 4.596 4.740 0.049 0.000 0.248 139 N C -0.368 174.958 175.510 -0.306 0.000 1.083 139 N CA 1.406 54.168 53.050 -0.480 0.000 0.703 139 N CB -0.728 37.002 38.487 -1.263 0.000 1.005 139 N HN 0.863 nan 8.380 nan 0.000 0.550 140 G N -1.031 107.665 108.800 -0.174 0.000 2.749 140 G HA2 0.703 4.692 3.960 0.049 0.000 0.300 140 G HA3 0.703 4.692 3.960 0.049 0.000 0.300 140 G C -1.432 173.432 174.900 -0.060 0.000 1.352 140 G CA -0.440 44.598 45.100 -0.103 0.000 0.789 140 G HN 0.083 nan 8.290 nan 0.000 0.509 141 Q N -1.073 118.716 119.800 -0.020 0.000 2.462 141 Q HA 0.527 4.896 4.340 0.049 0.000 0.285 141 Q C -1.218 174.808 176.000 0.043 0.000 1.035 141 Q CA -0.746 55.053 55.803 -0.006 0.000 0.799 141 Q CB 3.089 31.817 28.738 -0.018 0.000 1.452 141 Q HN 0.460 nan 8.270 nan 0.000 0.404 142 I N 1.215 121.794 120.570 0.016 0.000 2.382 142 I HA 0.249 4.448 4.170 0.049 0.000 0.286 142 I C -0.770 175.293 176.117 -0.090 0.000 1.002 142 I CA -0.622 60.677 61.300 -0.002 0.000 1.135 142 I CB 1.438 39.436 38.000 -0.003 0.000 1.288 142 I HN 0.523 nan 8.210 nan 0.000 0.448 143 D N 7.060 127.369 120.400 -0.152 0.000 2.339 143 D HA 0.181 4.850 4.640 0.049 0.000 0.241 143 D C -0.506 175.687 176.300 -0.178 0.000 1.183 143 D CA -0.223 53.691 54.000 -0.145 0.000 0.859 143 D CB 1.711 42.425 40.800 -0.142 0.000 1.067 143 D HN 0.193 nan 8.370 nan 0.000 0.484 144 V N 7.953 127.793 119.914 -0.124 0.000 2.184 144 V HA 0.124 4.274 4.120 0.049 0.000 0.262 144 V C -0.922 175.124 176.094 -0.081 0.000 1.209 144 V CA -1.091 61.146 62.300 -0.106 0.000 1.070 144 V CB 0.576 32.363 31.823 -0.061 0.000 1.244 144 V HN 0.530 nan 8.190 nan 0.000 0.477 145 P HA -0.118 nan 4.420 nan 0.000 0.217 145 P C 0.862 178.125 177.300 -0.061 0.000 1.162 145 P CA 1.776 64.827 63.100 -0.082 0.000 0.901 145 P CB 0.343 31.982 31.700 -0.102 0.000 0.793 146 G N -1.582 107.182 108.800 -0.060 0.000 3.703 146 G HA2 0.520 4.510 3.960 0.049 0.000 0.311 146 G HA3 0.520 4.510 3.960 0.049 0.000 0.311 146 G C 0.085 174.966 174.900 -0.031 0.000 1.430 146 G CA 0.180 45.253 45.100 -0.045 0.000 0.785 146 G HN 0.491 nan 8.290 nan 0.000 0.491 147 G N 0.777 109.571 108.800 -0.010 0.000 2.804 147 G HA2 -0.036 3.954 3.960 0.049 0.000 0.230 147 G HA3 -0.036 3.954 3.960 0.049 0.000 0.230 147 G C 0.539 175.479 174.900 0.066 0.000 1.386 147 G CA 0.149 45.258 45.100 0.015 0.000 0.875 147 G HN 1.646 nan 8.290 nan 0.000 0.557 148 I N -2.385 118.237 120.570 0.087 0.000 3.833 148 I HA 0.503 4.703 4.170 0.049 0.000 0.328 148 I C 0.742 176.815 176.117 -0.074 0.000 1.554 148 I CA -0.701 60.693 61.300 0.157 0.000 1.116 148 I CB -0.023 38.194 38.000 0.360 0.000 1.182 148 I HN 0.363 nan 8.210 nan 0.000 0.459 149 L N 0.894 122.071 121.223 -0.077 0.000 2.476 149 L HA 0.273 4.642 4.340 0.049 0.000 0.255 149 L C 0.300 177.080 176.870 -0.150 0.000 1.218 149 L CA -0.552 54.224 54.840 -0.107 0.000 0.819 149 L CB 0.525 42.538 42.059 -0.077 0.000 1.119 149 L HN 0.261 nan 8.230 nan 0.000 0.485 150 F N 1.190 120.969 119.950 -0.285 0.000 2.593 150 F HA 0.191 4.746 4.527 0.046 0.000 0.393 150 F C 1.090 176.756 175.800 -0.224 0.000 1.037 150 F CA 0.969 58.785 58.000 -0.306 0.000 1.195 150 F CB 0.176 38.941 39.000 -0.392 0.000 1.034 150 F HN 0.656 nan 8.300 nan 0.000 0.552 151 G N 3.518 111.925 108.800 -0.654 0.000 2.176 151 G HA2 -0.129 3.860 3.960 0.049 0.000 0.232 151 G HA3 -0.129 3.860 3.960 0.049 0.000 0.232 151 G C 0.112 174.855 174.900 -0.262 0.000 0.986 151 G CA -0.146 44.601 45.100 -0.589 0.000 0.643 151 G HN 1.294 nan 8.290 nan 0.000 0.522 152 A N -0.496 122.186 122.820 -0.230 0.000 2.296 152 A HA 0.844 5.193 4.320 0.049 0.000 0.264 152 A C 0.496 177.965 177.584 -0.191 0.000 1.097 152 A CA 1.047 52.988 52.037 -0.161 0.000 0.811 152 A CB 0.769 19.723 19.000 -0.077 0.000 1.072 152 A HN 0.867 nan 8.150 nan 0.000 0.495 153 T N 0.782 115.198 114.554 -0.230 0.000 2.909 153 T HA 0.604 4.984 4.350 0.049 0.000 0.299 153 T C -0.457 174.081 174.700 -0.271 0.000 1.073 153 T CA -0.101 61.723 62.100 -0.461 0.000 0.999 153 T CB 1.132 69.507 68.868 -0.822 0.000 1.098 153 T HN 0.892 nan 8.240 nan 0.000 0.477 154 I N -0.475 119.870 120.570 -0.375 0.000 2.865 154 I HA 0.888 5.087 4.170 0.049 0.000 0.302 154 I C -0.633 175.056 176.117 -0.714 0.000 1.140 154 I CA -0.944 60.058 61.300 -0.497 0.000 1.021 154 I CB 2.542 40.166 38.000 -0.627 0.000 1.233 154 I HN 0.708 nan 8.210 nan 0.000 0.427 155 S N 3.101 118.385 115.700 -0.693 0.000 2.638 155 S HA 0.805 5.305 4.470 0.049 0.000 0.302 155 S C -1.012 173.127 174.600 -0.768 0.000 1.096 155 S CA -0.663 57.115 58.200 -0.704 0.000 0.953 155 S CB 1.779 64.785 63.200 -0.323 0.000 1.107 155 S HN 0.589 nan 8.310 nan 0.000 0.503 156 F N 0.729 120.620 119.950 -0.098 0.000 2.577 156 F HA 0.787 5.344 4.527 0.049 0.000 0.318 156 F C 0.461 176.209 175.800 -0.087 0.000 1.065 156 F CA -0.587 57.353 58.000 -0.101 0.000 0.929 156 F CB 2.554 41.494 39.000 -0.100 0.000 1.237 156 F HN 0.917 nan 8.300 nan 0.000 0.468 157 S N 0.154 115.921 115.700 0.111 0.000 2.570 157 S HA 0.760 5.259 4.470 0.049 0.000 0.270 157 S C -1.545 173.051 174.600 -0.007 0.000 1.149 157 S CA -0.842 57.371 58.200 0.021 0.000 0.837 157 S CB 1.306 64.501 63.200 -0.009 0.000 1.124 157 S HN 0.711 nan 8.310 nan 0.000 0.465 158 c N 1.490 120.070 118.600 -0.033 0.000 2.470 158 c HA 0.601 5.201 4.570 0.049 0.000 0.341 158 c C 0.599 174.683 174.090 -0.010 0.000 1.190 158 c CA -0.775 55.533 56.329 -0.034 0.000 1.904 158 c CB 0.763 43.249 42.510 -0.039 0.000 2.354 158 c HN 1.028 nan 8.230 nan 0.000 0.509 159 N N 0.472 119.192 118.700 0.033 0.000 2.482 159 N HA 0.182 4.952 4.740 0.049 0.000 0.260 159 N C -0.296 175.240 175.510 0.043 0.000 1.236 159 N CA 0.000 53.089 53.050 0.064 0.000 0.938 159 N CB 0.387 38.942 38.487 0.113 0.000 1.128 159 N HN 0.610 nan 8.380 nan 0.000 0.448 160 T N 1.188 115.690 114.554 -0.086 0.000 2.849 160 T HA 0.146 4.526 4.350 0.049 0.000 0.289 160 T C 1.377 175.764 174.700 -0.522 0.000 1.010 160 T CA 1.466 63.386 62.100 -0.301 0.000 1.161 160 T CB -0.051 68.611 68.868 -0.343 0.000 0.989 160 T HN 0.842 nan 8.240 nan 0.000 0.523 161 G N 2.772 111.197 108.800 -0.625 0.000 2.195 161 G HA2 -0.200 3.790 3.960 0.049 0.000 0.224 161 G HA3 -0.200 3.790 3.960 0.049 0.000 0.224 161 G C -0.208 174.240 174.900 -0.752 0.000 0.990 161 G CA -0.397 44.257 45.100 -0.744 0.000 0.639 161 G HN 0.701 nan 8.290 nan 0.000 0.514 162 Y N 0.283 120.447 120.300 -0.227 0.000 2.446 162 Y HA 0.701 5.281 4.550 0.049 0.000 0.345 162 Y C 0.413 176.177 175.900 -0.226 0.000 0.984 162 Y CA -0.942 57.038 58.100 -0.199 0.000 1.058 162 Y CB 1.819 40.183 38.460 -0.160 0.000 1.220 162 Y HN 0.049 nan 8.280 nan 0.000 0.455 163 K N 2.757 123.087 120.400 -0.117 0.000 2.156 163 K HA 0.472 4.821 4.320 0.049 0.000 0.254 163 K C -1.229 175.061 176.600 -0.516 0.000 0.950 163 K CA -0.724 55.355 56.287 -0.346 0.000 0.849 163 K CB 1.195 33.414 32.500 -0.468 0.000 1.100 163 K HN 0.684 nan 8.250 nan 0.000 0.434 164 L N 4.610 125.525 121.223 -0.513 0.000 2.290 164 L HA 0.322 4.691 4.340 0.049 0.000 0.284 164 L C -1.347 175.179 176.870 -0.575 0.000 1.078 164 L CA -0.378 54.224 54.840 -0.397 0.000 0.815 164 L CB 0.184 42.127 42.059 -0.192 0.000 1.162 164 L HN 0.581 nan 8.230 nan 0.000 0.435 165 F N 3.985 123.912 119.950 -0.038 0.000 2.513 165 F HA 0.697 5.253 4.527 0.049 0.000 0.358 165 F C 0.620 176.389 175.800 -0.052 0.000 1.118 165 F CA -0.437 57.541 58.000 -0.036 0.000 1.037 165 F CB 1.417 40.396 39.000 -0.035 0.000 1.276 165 F HN 0.615 nan 8.300 nan 0.000 0.446 166 G N 0.988 109.872 108.800 0.139 0.000 2.260 166 G HA2 0.144 4.134 3.960 0.049 0.000 0.250 166 G HA3 0.144 4.134 3.960 0.049 0.000 0.250 166 G C -1.229 173.709 174.900 0.064 0.000 1.340 166 G CA -0.836 44.302 45.100 0.064 0.000 1.056 166 G HN 0.492 nan 8.290 nan 0.000 0.471 167 S N -0.080 115.660 115.700 0.067 0.000 2.565 167 S HA 0.474 4.973 4.470 0.049 0.000 0.274 167 S C 1.425 176.183 174.600 0.264 0.000 1.309 167 S CA 0.510 58.800 58.200 0.149 0.000 1.043 167 S CB 1.481 64.794 63.200 0.188 0.000 0.939 167 S HN 1.546 nan 8.310 nan 0.000 0.504 168 T N -1.899 112.792 114.554 0.229 0.000 3.081 168 T HA 0.241 4.621 4.350 0.049 0.000 0.250 168 T C 0.629 175.403 174.700 0.124 0.000 1.100 168 T CA 0.247 62.478 62.100 0.218 0.000 1.038 168 T CB -0.356 68.565 68.868 0.088 0.000 0.962 168 T HN 0.773 nan 8.240 nan 0.000 0.516 169 S N -0.551 115.227 115.700 0.130 0.000 2.588 169 S HA 0.704 5.203 4.470 0.049 0.000 0.269 169 S C -1.191 173.462 174.600 0.088 0.000 1.157 169 S CA -0.718 57.405 58.200 -0.130 0.000 0.824 169 S CB 2.014 65.189 63.200 -0.041 0.000 1.126 169 S HN 0.175 nan 8.310 nan 0.000 0.464 170 S N 0.075 115.747 115.700 -0.047 0.000 2.564 170 S HA 0.829 5.328 4.470 0.049 0.000 0.274 170 S C -2.023 172.746 174.600 0.282 0.000 1.124 170 S CA -0.622 57.715 58.200 0.227 0.000 0.869 170 S CB 0.874 64.200 63.200 0.211 0.000 1.105 170 S HN 0.592 nan 8.310 nan 0.000 0.472 171 F N 1.436 121.579 119.950 0.322 0.000 2.540 171 F HA 0.436 4.992 4.527 0.049 0.000 0.317 171 F C 0.220 176.169 175.800 0.248 0.000 1.104 171 F CA -0.690 57.472 58.000 0.270 0.000 0.913 171 F CB 1.504 40.572 39.000 0.113 0.000 1.170 171 F HN 0.598 nan 8.300 nan 0.000 0.450 172 c N 6.751 125.409 118.600 0.098 0.000 2.345 172 c HA 0.585 5.184 4.570 0.049 0.000 0.349 172 c C -0.521 173.593 174.090 0.040 0.000 1.130 172 c CA -0.473 55.679 56.329 -0.296 0.000 1.574 172 c CB -2.237 39.825 42.510 -0.747 0.000 2.108 172 c HN 0.514 nan 8.230 nan 0.000 0.516 173 L N 6.685 127.977 121.223 0.114 0.000 2.334 173 L HA 0.582 4.952 4.340 0.049 0.000 0.270 173 L C 0.374 177.323 176.870 0.131 0.000 1.018 173 L CA -0.718 54.249 54.840 0.213 0.000 0.811 173 L CB 1.214 43.364 42.059 0.151 0.000 1.271 173 L HN 0.555 nan 8.230 nan 0.000 0.443 174 I N 0.520 121.159 120.570 0.115 0.000 2.471 174 I HA 0.201 4.401 4.170 0.049 0.000 0.286 174 I C 0.647 176.736 176.117 -0.047 0.000 1.079 174 I CA 0.556 61.785 61.300 -0.117 0.000 1.398 174 I CB 1.338 39.179 38.000 -0.265 0.000 1.403 174 I HN 0.785 nan 8.210 nan 0.000 0.530 175 S N 5.979 121.641 115.700 -0.063 0.000 2.566 175 S HA 0.416 4.915 4.470 0.049 0.000 0.166 175 S C 1.174 175.751 174.600 -0.038 0.000 0.811 175 S CA 0.545 58.727 58.200 -0.030 0.000 0.940 175 S CB -0.258 62.931 63.200 -0.019 0.000 0.768 175 S HN 0.792 nan 8.310 nan 0.000 0.534 176 G N 0.569 109.344 108.800 -0.041 0.000 2.593 176 G HA2 0.191 4.180 3.960 0.049 0.000 0.212 176 G HA3 0.191 4.180 3.960 0.049 0.000 0.212 176 G C 1.186 176.054 174.900 -0.054 0.000 1.934 176 G CA 0.684 45.762 45.100 -0.037 0.000 0.861 176 G HN 0.940 nan 8.290 nan 0.000 0.629 177 S N -0.204 115.465 115.700 -0.052 0.000 2.614 177 S HA 0.443 4.943 4.470 0.049 0.000 0.230 177 S C 0.337 174.887 174.600 -0.084 0.000 0.952 177 S CA 0.630 58.794 58.200 -0.060 0.000 0.949 177 S CB -0.524 62.652 63.200 -0.040 0.000 0.786 177 S HN 1.180 nan 8.310 nan 0.000 0.478 178 S N -0.240 115.397 115.700 -0.105 0.000 2.615 178 S HA 0.561 5.061 4.470 0.049 0.000 0.268 178 S C -0.737 173.764 174.600 -0.165 0.000 1.146 178 S CA -0.409 57.709 58.200 -0.137 0.000 0.818 178 S CB 0.763 63.904 63.200 -0.098 0.000 1.111 178 S HN 1.066 nan 8.310 nan 0.000 0.465 179 V N -0.083 119.706 119.914 -0.208 0.000 2.546 179 V HA 0.811 4.960 4.120 0.049 0.000 0.284 179 V C -0.741 175.246 176.094 -0.179 0.000 1.050 179 V CA -0.058 62.122 62.300 -0.200 0.000 0.981 179 V CB 0.953 32.651 31.823 -0.209 0.000 0.990 179 V HN 0.893 nan 8.190 nan 0.000 0.474 180 Q N 3.052 122.769 119.800 -0.138 0.000 2.345 180 Q HA 0.379 4.749 4.340 0.049 0.000 0.275 180 Q C -1.214 174.756 176.000 -0.049 0.000 1.063 180 Q CA -0.292 55.445 55.803 -0.110 0.000 0.819 180 Q CB 2.184 30.918 28.738 -0.007 0.000 1.356 180 Q HN 0.975 nan 8.270 nan 0.000 0.418 181 W N 1.821 123.166 121.300 0.076 0.000 2.347 181 W HA -0.070 4.621 4.660 0.052 0.000 0.333 181 W C 1.850 178.437 176.519 0.112 0.000 1.383 181 W CA 0.670 58.075 57.345 0.099 0.000 1.283 181 W CB 0.449 29.968 29.460 0.097 0.000 1.253 181 W HN 0.768 nan 8.180 nan 0.000 0.563 182 S N 1.016 116.960 115.700 0.407 0.000 2.383 182 S HA -0.160 4.339 4.470 0.049 0.000 0.229 182 S C 0.273 175.016 174.600 0.238 0.000 1.030 182 S CA 1.168 59.535 58.200 0.279 0.000 1.002 182 S CB -0.122 63.246 63.200 0.281 0.000 0.829 182 S HN 0.485 nan 8.310 nan 0.000 0.467 183 D N 1.476 122.045 120.400 0.281 0.000 2.490 183 D HA 0.546 5.216 4.640 0.049 0.000 0.232 183 D C -2.844 173.556 176.300 0.167 0.000 1.053 183 D CA -1.660 52.462 54.000 0.204 0.000 0.914 183 D CB 1.561 42.491 40.800 0.215 0.000 1.431 183 D HN 0.200 nan 8.370 nan 0.000 0.483 184 P HA 0.222 nan 4.420 nan 0.000 0.279 184 P C -0.253 176.956 177.300 -0.152 0.000 1.252 184 P CA -0.737 62.361 63.100 -0.005 0.000 0.811 184 P CB 0.928 32.620 31.700 -0.013 0.000 1.035 185 L N 4.458 125.540 121.223 -0.234 0.000 2.534 185 L HA 0.148 4.518 4.340 0.049 0.000 0.271 185 L C -1.485 175.127 176.870 -0.430 0.000 1.178 185 L CA -0.897 53.650 54.840 -0.488 0.000 0.907 185 L CB -0.939 40.922 42.059 -0.329 0.000 1.164 185 L HN 0.373 nan 8.230 nan 0.000 0.482 186 P HA 0.143 nan 4.420 nan 0.000 0.293 186 P C -0.817 176.344 177.300 -0.231 0.000 1.298 186 P CA -0.526 62.378 63.100 -0.328 0.000 0.757 186 P CB 0.772 32.274 31.700 -0.331 0.000 1.262 187 E N -1.334 118.806 120.200 -0.100 0.000 2.238 187 E HA 0.366 4.746 4.350 0.049 0.000 0.267 187 E C -1.192 175.393 176.600 -0.025 0.000 0.887 187 E CA -0.671 55.699 56.400 -0.050 0.000 0.769 187 E CB 1.702 31.415 29.700 0.021 0.000 1.187 187 E HN 0.320 nan 8.360 nan 0.000 0.416 188 c N 3.943 122.499 118.600 -0.074 0.000 2.203 188 c HA 0.397 4.996 4.570 0.049 0.000 0.325 188 c C 0.180 174.278 174.090 0.014 0.000 1.156 188 c CA -0.736 55.545 56.329 -0.080 0.000 1.597 188 c CB -0.662 41.743 42.510 -0.176 0.000 2.148 188 c HN 0.406 nan 8.230 nan 0.000 0.472 189 R N 2.038 122.616 120.500 0.129 0.000 2.254 189 R HA 0.207 4.576 4.340 0.049 0.000 0.318 189 R C 0.207 176.614 176.300 0.178 0.000 1.031 189 R CA -0.226 56.009 56.100 0.225 0.000 0.905 189 R CB 1.034 31.634 30.300 0.500 0.000 1.050 189 R HN 0.758 nan 8.270 nan 0.000 0.456 190 E N 3.197 123.468 120.200 0.117 0.000 2.606 190 E HA -0.081 4.298 4.350 0.049 0.000 0.248 190 E C -0.464 175.822 176.600 -0.523 0.000 1.005 190 E CA 0.078 56.321 56.400 -0.263 0.000 0.946 190 E CB 0.273 29.663 29.700 -0.517 0.000 0.928 190 E HN 0.371 nan 8.360 nan 0.000 0.494 191 I N 6.424 126.730 120.570 -0.441 0.000 2.389 191 I HA 0.025 4.224 4.170 0.049 0.000 0.295 191 I C -0.456 175.493 176.117 -0.280 0.000 1.117 191 I CA -0.198 60.930 61.300 -0.286 0.000 1.317 191 I CB -0.156 37.709 38.000 -0.224 0.000 1.431 191 I HN 0.472 nan 8.210 nan 0.000 0.521 192 Y N 4.873 125.161 120.300 -0.019 0.000 2.301 192 Y HA 0.235 4.814 4.550 0.049 0.000 0.325 192 Y C 0.761 176.637 175.900 -0.040 0.000 1.203 192 Y CA -0.591 57.516 58.100 0.011 0.000 1.255 192 Y CB 0.771 39.301 38.460 0.118 0.000 1.232 192 Y HN 0.496 nan 8.280 nan 0.000 0.501 193 c N 5.285 123.923 118.600 0.064 0.000 2.520 193 c HA 0.376 4.976 4.570 0.049 0.000 0.376 193 c C -1.777 172.296 174.090 -0.027 0.000 1.268 193 c CA -1.210 54.985 56.329 -0.225 0.000 2.414 193 c CB 0.076 42.077 42.510 -0.848 0.000 2.521 193 c HN 0.597 nan 8.230 nan 0.000 0.618 194 P HA 0.231 nan 4.420 nan 0.000 0.271 194 P C -0.766 176.783 177.300 0.414 0.000 1.216 194 P CA 0.137 63.339 63.100 0.169 0.000 0.776 194 P CB 0.384 32.179 31.700 0.158 0.000 0.881 195 A N 5.563 128.563 122.820 0.300 0.000 2.584 195 A HA 0.152 4.502 4.320 0.049 0.000 0.239 195 A C -1.630 176.130 177.584 0.293 0.000 1.043 195 A CA -0.623 51.589 52.037 0.291 0.000 0.756 195 A CB -1.473 17.609 19.000 0.137 0.000 0.963 195 A HN 0.467 nan 8.150 nan 0.000 0.511 196 P HA 0.162 nan 4.420 nan 0.000 0.268 196 P C -2.554 174.632 177.300 -0.189 0.000 1.205 196 P CA -0.939 61.917 63.100 -0.408 0.000 0.771 196 P CB -0.288 30.928 31.700 -0.807 0.000 0.858 197 P HA 0.071 nan 4.420 nan 0.000 0.268 197 P C -0.134 177.152 177.300 -0.023 0.000 1.204 197 P CA 0.246 63.296 63.100 -0.083 0.000 0.768 197 P CB 0.427 32.059 31.700 -0.114 0.000 0.842 198 Q N 2.020 121.805 119.800 -0.025 0.000 2.274 198 Q HA 0.353 4.722 4.340 0.049 0.000 0.256 198 Q C 0.256 176.214 176.000 -0.070 0.000 0.927 198 Q CA -0.523 55.275 55.803 -0.008 0.000 0.939 198 Q CB 0.893 29.621 28.738 -0.016 0.000 1.201 198 Q HN 0.463 nan 8.270 nan 0.000 0.426 199 I N -1.351 119.158 120.570 -0.102 0.000 2.676 199 I HA 0.443 4.642 4.170 0.049 0.000 0.309 199 I C 0.123 176.143 176.117 -0.163 0.000 0.990 199 I CA -0.922 60.262 61.300 -0.193 0.000 1.168 199 I CB 1.097 38.879 38.000 -0.363 0.000 1.343 199 I HN 0.202 nan 8.210 nan 0.000 0.482 200 D N 3.597 123.891 120.400 -0.177 0.000 2.351 200 D HA 0.185 4.855 4.640 0.049 0.000 0.251 200 D C 0.184 176.301 176.300 -0.305 0.000 1.137 200 D CA 0.533 54.416 54.000 -0.195 0.000 0.879 200 D CB 0.249 40.955 40.800 -0.157 0.000 1.181 200 D HN 0.739 nan 8.370 nan 0.000 0.448 201 N N 1.520 119.986 118.700 -0.390 0.000 2.909 201 N HA -0.129 4.640 4.740 0.049 0.000 0.242 201 N C 0.160 175.401 175.510 -0.449 0.000 0.975 201 N CA 1.369 53.993 53.050 -0.709 0.000 0.921 201 N CB -1.346 36.277 38.487 -1.440 0.000 1.112 201 N HN 0.533 nan 8.380 nan 0.000 0.581 202 G N -0.336 108.317 108.800 -0.244 0.000 2.798 202 G HA2 0.825 4.815 3.960 0.049 0.000 0.286 202 G HA3 0.825 4.815 3.960 0.049 0.000 0.286 202 G C -0.396 174.481 174.900 -0.040 0.000 1.389 202 G CA -0.329 44.701 45.100 -0.117 0.000 0.894 202 G HN 0.288 nan 8.290 nan 0.000 0.488 203 I N -3.231 117.360 120.570 0.035 0.000 3.354 203 I HA 0.707 4.907 4.170 0.049 0.000 0.316 203 I C -1.244 174.920 176.117 0.079 0.000 1.182 203 I CA -1.417 59.911 61.300 0.047 0.000 0.942 203 I CB 2.173 40.175 38.000 0.004 0.000 1.299 203 I HN 0.320 nan 8.210 nan 0.000 0.473 204 I N 2.051 122.598 120.570 -0.039 0.000 2.347 204 I HA 0.262 4.461 4.170 0.049 0.000 0.283 204 I C -0.149 175.879 176.117 -0.147 0.000 1.058 204 I CA -0.161 61.006 61.300 -0.223 0.000 1.202 204 I CB 0.975 38.792 38.000 -0.304 0.000 1.386 204 I HN 0.575 nan 8.210 nan 0.000 0.475 205 Q N 5.371 125.088 119.800 -0.139 0.000 2.586 205 Q HA 0.038 4.408 4.340 0.049 0.000 0.312 205 Q C 0.971 176.934 176.000 -0.061 0.000 1.165 205 Q CA 0.672 56.427 55.803 -0.080 0.000 1.065 205 Q CB 0.065 28.757 28.738 -0.077 0.000 1.054 205 Q HN 0.917 nan 8.270 nan 0.000 0.408 206 G N 3.194 111.973 108.800 -0.035 0.000 2.342 206 G HA2 -0.312 3.677 3.960 0.049 0.000 0.267 206 G HA3 -0.312 3.677 3.960 0.049 0.000 0.267 206 G C 0.137 175.034 174.900 -0.005 0.000 0.922 206 G CA 0.440 45.530 45.100 -0.018 0.000 1.342 206 G HN 0.746 nan 8.290 nan 0.000 0.430 207 E N 0.233 120.431 120.200 -0.002 0.000 4.421 207 E HA 0.428 4.808 4.350 0.049 0.000 0.565 207 E C 1.007 177.642 176.600 0.059 0.000 1.516 207 E CA 0.598 57.031 56.400 0.055 0.000 3.748 207 E CB 0.290 30.010 29.700 0.033 0.000 1.150 207 E HN 0.685 nan 8.360 nan 0.000 0.387 208 R N -1.400 119.112 120.500 0.020 0.000 2.739 208 R HA 0.023 4.393 4.340 0.049 0.000 0.266 208 R C -0.622 175.528 176.300 -0.250 0.000 1.044 208 R CA -0.315 55.638 56.100 -0.246 0.000 0.885 208 R CB 0.713 30.534 30.300 -0.798 0.000 1.260 208 R HN 0.511 nan 8.270 nan 0.000 0.477 209 D N 0.288 120.531 120.400 -0.263 0.000 2.091 209 D HA -0.039 4.631 4.640 0.049 0.000 0.199 209 D C -0.429 175.560 176.300 -0.518 0.000 0.980 209 D CA 1.773 55.602 54.000 -0.286 0.000 0.831 209 D CB 0.299 41.006 40.800 -0.154 0.000 0.987 209 D HN 0.463 nan 8.370 nan 0.000 0.460 210 H N -1.973 116.896 119.070 -0.335 0.000 2.679 210 H HA 0.346 4.932 4.556 0.049 0.000 0.360 210 H C -1.175 173.983 175.328 -0.283 0.000 1.105 210 H CA -0.631 55.207 56.048 -0.351 0.000 1.196 210 H CB 1.362 30.666 29.762 -0.763 0.000 1.636 210 H HN -0.079 nan 8.280 nan 0.000 0.531 211 Y N 1.294 121.722 120.300 0.212 0.000 2.334 211 Y HA 0.477 5.057 4.550 0.049 0.000 0.336 211 Y C 0.910 176.946 175.900 0.227 0.000 0.960 211 Y CA -0.488 57.750 58.100 0.230 0.000 1.164 211 Y CB 1.642 40.292 38.460 0.316 0.000 1.155 211 Y HN 0.804 nan 8.280 nan 0.000 0.478 212 G N 1.174 110.171 108.800 0.329 0.000 2.641 212 G HA2 0.095 4.085 3.960 0.049 0.000 0.239 212 G HA3 0.095 4.085 3.960 0.049 0.000 0.239 212 G C -1.485 173.475 174.900 0.100 0.000 1.402 212 G CA -0.569 44.640 45.100 0.181 0.000 1.046 212 G HN 0.522 nan 8.290 nan 0.000 0.565 213 Y N 0.614 120.850 120.300 -0.107 0.000 2.544 213 Y HA 0.322 4.902 4.550 0.049 0.000 0.330 213 Y C 1.309 177.219 175.900 0.016 0.000 1.136 213 Y CA 0.034 58.080 58.100 -0.090 0.000 1.417 213 Y CB 0.506 38.860 38.460 -0.178 0.000 1.229 213 Y HN 0.529 nan 8.280 nan 0.000 0.532 214 R N 1.476 121.751 120.500 -0.376 0.000 3.922 214 R HA -0.246 4.123 4.340 0.049 0.000 0.447 214 R C -0.487 175.813 176.300 0.001 0.000 1.035 214 R CA 1.245 57.174 56.100 -0.285 0.000 1.289 214 R CB -1.800 28.156 30.300 -0.574 0.000 1.906 214 R HN 0.889 nan 8.270 nan 0.000 0.540 215 Q N 0.608 120.473 119.800 0.108 0.000 2.327 215 Q HA 0.370 4.740 4.340 0.049 0.000 0.254 215 Q C 0.460 176.681 176.000 0.368 0.000 0.952 215 Q CA 0.436 56.380 55.803 0.235 0.000 0.884 215 Q CB 1.442 30.371 28.738 0.318 0.000 1.224 215 Q HN 0.308 nan 8.270 nan 0.000 0.422 216 S N 0.961 116.852 115.700 0.317 0.000 2.621 216 S HA 0.574 5.073 4.470 0.049 0.000 0.302 216 S C -0.877 173.806 174.600 0.138 0.000 1.093 216 S CA -0.802 57.559 58.200 0.269 0.000 1.017 216 S CB 1.925 65.228 63.200 0.173 0.000 1.077 216 S HN 0.384 nan 8.310 nan 0.000 0.517 217 V N 2.877 122.714 119.914 -0.127 0.000 2.378 217 V HA 0.549 4.698 4.120 0.049 0.000 0.288 217 V C -0.428 175.401 176.094 -0.442 0.000 1.016 217 V CA -0.188 61.857 62.300 -0.425 0.000 0.840 217 V CB 1.514 32.760 31.823 -0.963 0.000 0.994 217 V HN 1.136 nan 8.190 nan 0.000 0.431 218 T N 7.132 121.465 114.554 -0.369 0.000 2.845 218 T HA 0.535 4.915 4.350 0.049 0.000 0.288 218 T C -0.852 173.554 174.700 -0.490 0.000 0.980 218 T CA 0.223 62.101 62.100 -0.370 0.000 1.071 218 T CB 0.700 69.421 68.868 -0.245 0.000 0.941 218 T HN 0.556 nan 8.240 nan 0.000 0.487 219 Y N 0.659 120.757 120.300 -0.336 0.000 2.567 219 Y HA 0.644 5.223 4.550 0.049 0.000 0.333 219 Y C 0.224 175.994 175.900 -0.217 0.000 1.106 219 Y CA -1.012 56.943 58.100 -0.242 0.000 1.157 219 Y CB 1.769 40.109 38.460 -0.201 0.000 1.277 219 Y HN 0.745 nan 8.280 nan 0.000 0.490 220 A N 1.009 123.886 122.820 0.095 0.000 2.491 220 A HA 0.551 4.901 4.320 0.049 0.000 0.293 220 A C -1.353 176.268 177.584 0.062 0.000 1.047 220 A CA -0.704 51.374 52.037 0.070 0.000 0.735 220 A CB 0.026 19.053 19.000 0.045 0.000 1.281 220 A HN 0.786 nan 8.150 nan 0.000 0.398 221 c N 2.066 120.708 118.600 0.070 0.000 2.595 221 c HA 0.376 4.976 4.570 0.049 0.000 0.384 221 c C 0.979 175.116 174.090 0.080 0.000 1.289 221 c CA -0.576 55.785 56.329 0.053 0.000 2.372 221 c CB 0.068 42.639 42.510 0.102 0.000 2.593 221 c HN 0.889 nan 8.230 nan 0.000 0.639 222 N N 1.293 120.039 118.700 0.076 0.000 2.347 222 N HA 0.146 4.916 4.740 0.049 0.000 0.253 222 N C -0.126 175.542 175.510 0.264 0.000 1.274 222 N CA -0.226 52.909 53.050 0.142 0.000 0.941 222 N CB 0.362 38.910 38.487 0.102 0.000 1.200 222 N HN 0.516 nan 8.380 nan 0.000 0.514 223 K N 0.426 120.943 120.400 0.194 0.000 2.451 223 K HA 0.076 4.426 4.320 0.049 0.000 0.280 223 K C 0.724 177.394 176.600 0.115 0.000 1.020 223 K CA 0.557 56.923 56.287 0.131 0.000 1.008 223 K CB 0.204 32.749 32.500 0.075 0.000 0.917 223 K HN 0.847 nan 8.250 nan 0.000 0.478 224 G N 2.787 111.577 108.800 -0.017 0.000 2.141 224 G HA2 -0.249 3.741 3.960 0.049 0.000 0.242 224 G HA3 -0.249 3.741 3.960 0.049 0.000 0.242 224 G C -0.353 174.221 174.900 -0.543 0.000 0.982 224 G CA -0.285 44.661 45.100 -0.256 0.000 0.662 224 G HN 0.475 nan 8.290 nan 0.000 0.527 225 F N 0.212 120.162 119.950 -0.000 0.000 2.563 225 F HA 0.684 5.240 4.527 0.049 0.000 0.316 225 F C 0.435 176.235 175.800 0.000 0.000 1.076 225 F CA -0.676 57.322 58.000 -0.003 0.000 0.921 225 F CB 2.350 41.347 39.000 -0.006 0.000 1.209 225 F HN -0.047 nan 8.300 nan 0.000 0.462 226 T N 3.151 117.813 114.554 0.179 0.000 2.794 226 T HA 0.376 4.755 4.350 0.049 0.000 0.280 226 T C -0.370 174.386 174.700 0.093 0.000 0.987 226 T CA -0.556 61.603 62.100 0.099 0.000 0.993 226 T CB 1.204 70.104 68.868 0.053 0.000 0.939 226 T HN 0.528 nan 8.240 nan 0.000 0.449 227 M N 4.769 124.414 119.600 0.075 0.000 2.162 227 M HA 0.402 4.912 4.480 0.049 0.000 0.356 227 M C -1.003 175.322 176.300 0.040 0.000 1.303 227 M CA -0.183 55.153 55.300 0.060 0.000 1.116 227 M CB 0.132 32.787 32.600 0.092 0.000 1.632 227 M HN 0.489 nan 8.290 nan 0.000 0.469 228 I N 5.491 126.073 120.570 0.020 0.000 2.595 228 I HA 0.595 4.794 4.170 0.049 0.000 0.275 228 I C 0.190 176.307 176.117 -0.000 0.000 1.092 228 I CA -0.331 60.976 61.300 0.011 0.000 1.145 228 I CB 0.089 38.092 38.000 0.006 0.000 1.276 228 I HN 0.939 nan 8.210 nan 0.000 0.497 229 G N 4.549 113.358 108.800 0.015 0.000 2.350 229 G HA2 -0.001 3.989 3.960 0.049 0.000 0.282 229 G HA3 -0.001 3.989 3.960 0.049 0.000 0.282 229 G C -1.144 173.783 174.900 0.046 0.000 1.314 229 G CA -0.880 44.228 45.100 0.013 0.000 0.915 229 G HN 0.288 nan 8.290 nan 0.000 0.499 230 E N 0.522 120.751 120.200 0.049 0.000 2.415 230 E HA 0.036 4.415 4.350 0.049 0.000 0.260 230 E C 1.170 177.855 176.600 0.142 0.000 1.016 230 E CA -0.151 56.306 56.400 0.094 0.000 0.924 230 E CB 0.601 30.355 29.700 0.089 0.000 0.961 230 E HN 0.689 nan 8.360 nan 0.000 0.459 231 H N 2.063 121.167 119.070 0.056 0.000 2.460 231 H HA -0.145 4.441 4.556 0.049 0.000 0.297 231 H C 0.248 175.644 175.328 0.113 0.000 1.103 231 H CA 1.241 57.332 56.048 0.071 0.000 1.292 231 H CB 0.624 30.415 29.762 0.050 0.000 1.376 231 H HN 0.503 nan 8.280 nan 0.000 0.531 232 S N -0.543 115.221 115.700 0.107 0.000 2.611 232 S HA 0.493 4.992 4.470 0.049 0.000 0.268 232 S C -0.696 173.971 174.600 0.112 0.000 1.156 232 S CA -0.805 57.424 58.200 0.048 0.000 0.817 232 S CB 2.134 65.312 63.200 -0.037 0.000 1.122 232 S HN 0.324 nan 8.310 nan 0.000 0.466 233 I N -0.944 119.664 120.570 0.064 0.000 2.934 233 I HA 0.880 5.080 4.170 0.049 0.000 0.306 233 I C -1.408 174.860 176.117 0.251 0.000 1.110 233 I CA -1.389 59.990 61.300 0.131 0.000 1.019 233 I CB 1.958 39.961 38.000 0.006 0.000 1.227 233 I HN 0.926 nan 8.210 nan 0.000 0.434 234 Y N 2.300 122.736 120.300 0.226 0.000 2.570 234 Y HA 0.701 5.280 4.550 0.049 0.000 0.345 234 Y C -0.548 175.563 175.900 0.351 0.000 1.014 234 Y CA -1.947 56.327 58.100 0.290 0.000 1.063 234 Y CB 0.797 39.324 38.460 0.112 0.000 1.272 234 Y HN 0.833 nan 8.280 nan 0.000 0.477 235 c N 3.519 122.232 118.600 0.188 0.000 2.394 235 c HA 0.691 5.291 4.570 0.049 0.000 0.362 235 c C 0.492 174.522 174.090 -0.100 0.000 1.268 235 c CA 0.470 56.647 56.329 -0.254 0.000 1.828 235 c CB -1.288 40.953 42.510 -0.449 0.000 2.442 235 c HN 1.023 nan 8.230 nan 0.000 0.549 236 T N 3.798 118.259 114.554 -0.155 0.000 2.888 236 T HA 0.697 5.076 4.350 0.049 0.000 0.284 236 T C -0.860 173.853 174.700 0.021 0.000 1.017 236 T CA -0.606 61.503 62.100 0.016 0.000 1.022 236 T CB 1.439 70.275 68.868 -0.054 0.000 1.013 236 T HN 0.594 nan 8.240 nan 0.000 0.465 237 V N 3.269 123.247 119.914 0.106 0.000 2.487 237 V HA 0.532 4.682 4.120 0.049 0.000 0.298 237 V C -0.780 175.268 176.094 -0.077 0.000 1.028 237 V CA -0.918 61.351 62.300 -0.051 0.000 0.860 237 V CB 1.459 33.179 31.823 -0.171 0.000 0.991 237 V HN 1.029 nan 8.190 nan 0.000 0.427 238 N N 4.228 122.882 118.700 -0.077 0.000 2.549 238 N HA 0.442 5.212 4.740 0.049 0.000 0.281 238 N C -0.348 175.122 175.510 -0.068 0.000 1.084 238 N CA -0.536 52.476 53.050 -0.064 0.000 0.862 238 N CB 0.899 39.363 38.487 -0.038 0.000 1.333 238 N HN 0.599 nan 8.380 nan 0.000 0.523 239 N N 2.855 121.508 118.700 -0.079 0.000 2.806 239 N HA -0.140 4.629 4.740 0.049 0.000 0.248 239 N C -0.955 174.505 175.510 -0.084 0.000 1.081 239 N CA 0.827 53.833 53.050 -0.073 0.000 0.680 239 N CB -0.715 37.742 38.487 -0.050 0.000 0.941 239 N HN 0.811 nan 8.380 nan 0.000 0.554 240 D N -2.124 118.207 120.400 -0.115 0.000 3.018 240 D HA -0.250 4.420 4.640 0.049 0.000 0.224 240 D C 0.132 176.376 176.300 -0.093 0.000 1.185 240 D CA 1.481 55.404 54.000 -0.128 0.000 0.858 240 D CB -1.070 39.648 40.800 -0.137 0.000 1.112 240 D HN 0.750 nan 8.370 nan 0.000 0.415 241 E N 0.287 120.436 120.200 -0.085 0.000 2.155 241 E HA 0.546 4.925 4.350 0.049 0.000 0.264 241 E C 0.121 176.669 176.600 -0.086 0.000 0.886 241 E CA -0.581 55.781 56.400 -0.064 0.000 0.752 241 E CB 1.201 30.874 29.700 -0.045 0.000 1.133 241 E HN 0.184 nan 8.360 nan 0.000 0.414 242 G N 3.567 112.309 108.800 -0.096 0.000 2.380 242 G HA2 0.326 4.315 3.960 0.049 0.000 0.262 242 G HA3 0.326 4.315 3.960 0.049 0.000 0.262 242 G C -0.674 174.112 174.900 -0.190 0.000 1.243 242 G CA -0.224 44.784 45.100 -0.153 0.000 0.865 242 G HN 0.530 nan 8.290 nan 0.000 0.513 243 E N 1.656 121.718 120.200 -0.229 0.000 2.290 243 E HA 0.231 4.610 4.350 0.049 0.000 0.274 243 E C -1.050 175.400 176.600 -0.251 0.000 0.889 243 E CA -0.939 55.343 56.400 -0.198 0.000 0.760 243 E CB 1.672 31.321 29.700 -0.085 0.000 1.206 243 E HN 0.536 nan 8.360 nan 0.000 0.419 244 W N 2.654 123.912 121.300 -0.070 0.000 2.181 244 W HA -0.007 4.682 4.660 0.050 0.000 0.335 244 W C 2.003 178.405 176.519 -0.196 0.000 1.310 244 W CA 0.362 57.632 57.345 -0.125 0.000 1.226 244 W CB 1.102 30.507 29.460 -0.092 0.000 1.155 244 W HN 0.716 nan 8.180 nan 0.000 0.565 245 S N 2.242 117.918 115.700 -0.040 0.000 2.381 245 S HA -0.076 4.424 4.470 0.049 0.000 0.230 245 S C 0.839 175.381 174.600 -0.097 0.000 1.052 245 S CA 1.430 59.431 58.200 -0.332 0.000 1.068 245 S CB -0.557 62.166 63.200 -0.796 0.000 0.918 245 S HN 0.761 nan 8.310 nan 0.000 0.448 246 G N 0.175 108.975 108.800 0.001 0.000 2.570 246 G HA2 0.549 4.539 3.960 0.049 0.000 0.310 246 G HA3 0.549 4.539 3.960 0.049 0.000 0.310 246 G C -3.351 171.556 174.900 0.011 0.000 1.266 246 G CA -0.538 44.569 45.100 0.012 0.000 0.825 246 G HN 0.304 nan 8.290 nan 0.000 0.483 247 P HA 0.344 nan 4.420 nan 0.000 0.275 247 P C -2.420 174.822 177.300 -0.096 0.000 1.227 247 P CA -0.904 62.165 63.100 -0.051 0.000 0.781 247 P CB 0.878 32.550 31.700 -0.047 0.000 0.906 248 P HA 0.187 nan 4.420 nan 0.000 0.271 248 P C -2.323 174.785 177.300 -0.321 0.000 1.244 248 P CA -1.074 61.825 63.100 -0.336 0.000 0.793 248 P CB -0.968 30.399 31.700 -0.554 0.000 0.984 249 P HA 0.195 nan 4.420 nan 0.000 0.277 249 P C -0.575 176.569 177.300 -0.260 0.000 1.271 249 P CA -0.084 62.869 63.100 -0.245 0.000 0.795 249 P CB 0.780 32.375 31.700 -0.175 0.000 1.101 250 E N -0.551 119.560 120.200 -0.149 0.000 2.212 250 E HA 0.348 4.727 4.350 0.049 0.000 0.268 250 E C -1.315 175.238 176.600 -0.080 0.000 0.902 250 E CA -0.749 55.578 56.400 -0.121 0.000 0.779 250 E CB 1.069 30.725 29.700 -0.073 0.000 1.172 250 E HN 0.293 nan 8.360 nan 0.000 0.409 251 c N 5.012 123.560 118.600 -0.087 0.000 2.376 251 c HA 0.341 4.940 4.570 0.049 0.000 0.341 251 c C 0.254 174.401 174.090 0.094 0.000 1.106 251 c CA -0.597 55.714 56.329 -0.030 0.000 1.631 251 c CB -1.532 40.887 42.510 -0.152 0.000 1.649 251 c HN 0.655 nan 8.230 nan 0.000 0.456 252 R N 1.477 122.055 120.500 0.129 0.000 2.489 252 R HA 0.456 4.825 4.340 0.049 0.000 0.287 252 R C 0.649 177.126 176.300 0.295 0.000 1.053 252 R CA 0.444 56.644 56.100 0.168 0.000 1.036 252 R CB 0.395 30.741 30.300 0.075 0.000 0.966 252 R HN 0.658 nan 8.270 nan 0.000 0.432 253 G N 0.000 108.982 108.800 0.303 0.000 5.446 253 G HA2 0.000 3.989 3.960 0.049 0.000 0.244 253 G HA3 0.000 3.989 3.960 0.049 0.000 0.244 253 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925