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 2fd8_1_A DATA FIRST_RESID 15 DATA SEQUENCE LAAGAVILRR FAFNAAEQLI RDINDVASQS PFRQMVTPGG YTMSVAMTNC DATA SEQUENCE GHLGWTTHRQ GYLYSPIDPQ TNKPWPAMPQ SFHNLCQRAA TAAGYPDFQP DATA SEQUENCE DACLINRYAP GAKLSLHQDK DEPDLRAPIV SVSLGLPAIF QFGGLKRNDP DATA SEQUENCE LKRLLLEHGD VVVWGGESRL FYHGIQPLKA GFHPLTIDCR YNLTFRQAGK 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 177.083 176.870 0.355 0.000 1.165 15 L CA 0.000 54.973 54.840 0.222 0.000 0.813 15 L CB 0.000 42.146 42.059 0.144 0.000 0.961 16 A N 3.146 126.135 122.820 0.282 0.000 2.449 16 A HA 0.979 5.300 4.320 0.000 0.000 0.302 16 A C -0.988 176.688 177.584 0.154 0.000 1.048 16 A CA -0.064 52.164 52.037 0.318 0.000 0.708 16 A CB 1.757 20.877 19.000 0.200 0.000 1.274 16 A HN 1.332 nan 8.150 nan 0.000 0.410 17 A N 0.832 123.742 122.820 0.149 0.000 2.252 17 A HA 0.617 4.937 4.320 0.000 0.000 0.309 17 A C 1.257 178.811 177.584 -0.049 0.000 1.285 17 A CA 0.464 52.527 52.037 0.044 0.000 0.900 17 A CB -0.426 18.616 19.000 0.070 0.000 1.157 17 A HN 2.772 nan 8.150 nan 0.000 0.536 18 G N 1.265 110.037 108.800 -0.047 0.000 2.217 18 G HA2 0.112 4.072 3.960 0.000 0.000 0.246 18 G HA3 0.112 4.072 3.960 0.000 0.000 0.246 18 G C 0.585 175.430 174.900 -0.091 0.000 0.990 18 G CA 0.201 45.266 45.100 -0.057 0.000 0.627 18 G HN 2.112 nan 8.290 nan 0.000 0.522 19 A N 0.268 123.008 122.820 -0.134 0.000 2.320 19 A HA 0.696 5.016 4.320 0.000 0.000 0.287 19 A C 0.115 177.503 177.584 -0.327 0.000 1.181 19 A CA 0.108 51.965 52.037 -0.301 0.000 0.831 19 A CB 1.231 20.014 19.000 -0.363 0.000 1.102 19 A HN 1.109 nan 8.150 nan 0.000 0.513 20 V N 5.157 124.828 119.914 -0.404 0.000 2.313 20 V HA 0.251 4.371 4.120 0.000 0.000 0.278 20 V C -0.227 175.601 176.094 -0.444 0.000 1.017 20 V CA -0.064 62.034 62.300 -0.337 0.000 0.823 20 V CB 0.708 32.379 31.823 -0.254 0.000 1.010 20 V HN 0.718 nan 8.190 nan 0.000 0.443 21 I N 6.300 126.643 120.570 -0.378 0.000 2.312 21 I HA 0.350 4.521 4.170 0.000 0.000 0.291 21 I C -0.302 175.662 176.117 -0.256 0.000 1.031 21 I CA -0.117 60.964 61.300 -0.364 0.000 1.293 21 I CB 0.851 38.674 38.000 -0.294 0.000 1.403 21 I HN 0.399 nan 8.210 nan 0.000 0.484 22 L N 7.369 128.431 121.223 -0.268 0.000 2.371 22 L HA 0.450 4.790 4.340 0.000 0.000 0.262 22 L C 0.170 177.005 176.870 -0.058 0.000 1.054 22 L CA -0.489 54.241 54.840 -0.183 0.000 0.924 22 L CB 0.194 42.017 42.059 -0.394 0.000 1.295 22 L HN 0.538 nan 8.230 nan 0.000 0.441 23 R N 2.732 123.214 120.500 -0.030 0.000 2.489 23 R HA 0.250 4.590 4.340 0.000 0.000 0.287 23 R C 0.386 176.721 176.300 0.059 0.000 1.053 23 R CA -0.309 55.793 56.100 0.003 0.000 1.036 23 R CB 0.297 30.591 30.300 -0.011 0.000 0.966 23 R HN 0.465 nan 8.270 nan 0.000 0.432 24 R N 1.011 121.552 120.500 0.069 0.000 3.953 24 R HA -0.273 4.067 4.340 0.000 0.000 0.340 24 R C 0.661 177.041 176.300 0.134 0.000 1.195 24 R CA 0.849 57.004 56.100 0.093 0.000 0.929 24 R CB -1.912 28.401 30.300 0.021 0.000 1.402 24 R HN 0.613 nan 8.270 nan 0.000 0.540 25 F N 0.981 120.923 119.950 -0.014 0.000 2.171 25 F HA -0.081 4.446 4.527 0.001 0.000 0.300 25 F C 2.146 177.947 175.800 0.002 0.000 1.090 25 F CA 1.960 59.950 58.000 -0.017 0.000 1.293 25 F CB 0.095 39.061 39.000 -0.057 0.000 1.013 25 F HN 0.196 nan 8.300 nan 0.000 0.486 26 A N -1.173 121.722 122.820 0.125 0.000 2.415 26 A HA 0.085 4.405 4.320 0.000 0.000 0.248 26 A C 1.509 179.075 177.584 -0.030 0.000 1.299 26 A CA -0.333 51.714 52.037 0.017 0.000 0.899 26 A CB -1.499 17.509 19.000 0.014 0.000 0.997 26 A HN 0.477 nan 8.150 nan 0.000 0.506 27 F N 1.451 121.336 119.950 -0.109 0.000 2.095 27 F HA -0.235 4.292 4.527 0.000 0.000 0.298 27 F C 1.799 177.592 175.800 -0.013 0.000 1.104 27 F CA 2.436 60.404 58.000 -0.053 0.000 1.232 27 F CB -0.327 38.674 39.000 0.001 0.000 0.987 27 F HN 0.407 nan 8.300 nan 0.000 0.475 28 N N -0.280 118.420 118.700 0.000 0.000 2.244 28 N HA -0.072 4.668 4.740 0.000 0.000 0.183 28 N C 1.731 177.176 175.510 -0.107 0.000 1.016 28 N CA 0.803 53.809 53.050 -0.073 0.000 0.866 28 N CB -0.272 38.209 38.487 -0.009 0.000 0.980 28 N HN 0.352 nan 8.380 nan 0.000 0.430 29 A N 0.823 123.589 122.820 -0.090 0.000 2.132 29 A HA 0.328 4.648 4.320 0.000 0.000 0.213 29 A C 2.236 179.788 177.584 -0.054 0.000 1.154 29 A CA 0.726 52.730 52.037 -0.056 0.000 0.753 29 A CB -0.385 18.594 19.000 -0.034 0.000 0.826 29 A HN 0.268 nan 8.150 nan 0.000 0.469 30 A N 0.583 123.340 122.820 -0.104 0.000 1.915 30 A HA -0.295 4.025 4.320 0.000 0.000 0.220 30 A C 1.909 179.492 177.584 -0.002 0.000 1.198 30 A CA 2.021 54.013 52.037 -0.076 0.000 0.647 30 A CB -0.606 18.321 19.000 -0.121 0.000 0.825 30 A HN 0.629 nan 8.150 nan 0.000 0.456 31 E N -1.606 118.579 120.200 -0.025 0.000 2.072 31 E HA -0.231 4.119 4.350 0.000 0.000 0.191 31 E C 2.275 178.888 176.600 0.021 0.000 0.985 31 E CA 1.360 57.762 56.400 0.004 0.000 0.801 31 E CB -0.108 29.580 29.700 -0.020 0.000 0.750 31 E HN 0.677 nan 8.360 nan 0.000 0.452 32 Q N 0.783 120.596 119.800 0.021 0.000 2.230 32 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 32 Q C 1.921 177.979 176.000 0.096 0.000 0.963 32 Q CA 0.898 56.729 55.803 0.047 0.000 0.866 32 Q CB -0.023 28.742 28.738 0.044 0.000 0.931 32 Q HN 0.263 nan 8.270 nan 0.000 0.452 33 L N -0.655 120.628 121.223 0.100 0.000 2.109 33 L HA -0.086 4.254 4.340 0.000 0.000 0.207 33 L C 2.098 179.056 176.870 0.147 0.000 1.086 33 L CA 0.866 55.812 54.840 0.177 0.000 0.760 33 L CB -0.303 41.772 42.059 0.028 0.000 0.910 33 L HN 0.233 nan 8.230 nan 0.000 0.437 34 I N -0.695 119.902 120.570 0.046 0.000 2.439 34 I HA -0.219 3.951 4.170 0.000 0.000 0.251 34 I C 2.646 178.761 176.117 -0.004 0.000 1.139 34 I CA 1.002 62.288 61.300 -0.024 0.000 1.438 34 I CB -0.204 37.805 38.000 0.015 0.000 1.085 34 I HN 0.160 nan 8.210 nan 0.000 0.427 35 R N 0.439 120.958 120.500 0.031 0.000 2.090 35 R HA -0.123 4.217 4.340 0.000 0.000 0.228 35 R C 1.602 177.910 176.300 0.014 0.000 1.110 35 R CA 1.224 57.339 56.100 0.024 0.000 0.973 35 R CB -0.214 30.102 30.300 0.027 0.000 0.869 35 R HN 0.314 nan 8.270 nan 0.000 0.440 36 D N 0.426 120.849 120.400 0.038 0.000 2.277 36 D HA -0.033 4.608 4.640 0.000 0.000 0.208 36 D C 1.799 178.061 176.300 -0.063 0.000 0.962 36 D CA 0.785 54.771 54.000 -0.024 0.000 0.865 36 D CB 0.117 40.904 40.800 -0.021 0.000 0.939 36 D HN 0.210 nan 8.370 nan 0.000 0.510 37 I N 1.037 121.631 120.570 0.040 0.000 2.286 37 I HA -0.208 3.962 4.170 0.000 0.000 0.245 37 I C 1.979 178.075 176.117 -0.034 0.000 1.104 37 I CA 0.621 61.926 61.300 0.008 0.000 1.397 37 I CB -0.071 37.854 38.000 -0.125 0.000 1.072 37 I HN -0.091 nan 8.210 nan 0.000 0.417 38 N N 0.667 119.359 118.700 -0.014 0.000 2.166 38 N HA -0.226 4.514 4.740 0.000 0.000 0.186 38 N C 1.494 177.003 175.510 -0.002 0.000 1.019 38 N CA 1.553 54.620 53.050 0.028 0.000 0.856 38 N CB -0.403 38.106 38.487 0.037 0.000 0.993 38 N HN 0.364 nan 8.380 nan 0.000 0.426 39 D N 0.342 120.721 120.400 -0.035 0.000 2.123 39 D HA -0.042 4.598 4.640 0.000 0.000 0.200 39 D C 1.924 178.177 176.300 -0.078 0.000 0.976 39 D CA 0.446 54.415 54.000 -0.052 0.000 0.831 39 D CB 0.090 40.850 40.800 -0.067 0.000 0.974 39 D HN -0.089 nan 8.370 nan 0.000 0.469 40 V N 0.755 120.594 119.914 -0.124 0.000 2.343 40 V HA -0.191 3.929 4.120 0.000 0.000 0.247 40 V C 2.509 178.528 176.094 -0.125 0.000 1.051 40 V CA 1.759 63.971 62.300 -0.146 0.000 1.036 40 V CB -0.861 30.833 31.823 -0.215 0.000 0.654 40 V HN 0.327 nan 8.190 nan 0.000 0.451 41 A N 0.429 123.163 122.820 -0.143 0.000 2.125 41 A HA -0.167 4.153 4.320 0.000 0.000 0.219 41 A C 2.437 179.999 177.584 -0.036 0.000 1.156 41 A CA 1.897 53.848 52.037 -0.143 0.000 0.671 41 A CB -0.528 18.438 19.000 -0.057 0.000 0.794 41 A HN 0.698 nan 8.150 nan 0.000 0.459 42 S N -1.528 114.159 115.700 -0.021 0.000 2.496 42 S HA -0.060 4.410 4.470 0.000 0.000 0.224 42 S C 1.827 176.419 174.600 -0.013 0.000 0.996 42 S CA 0.959 59.158 58.200 -0.002 0.000 0.927 42 S CB -0.055 63.146 63.200 0.002 0.000 0.774 42 S HN 0.691 nan 8.310 nan 0.000 0.524 43 Q N 0.551 120.335 119.800 -0.027 0.000 2.287 43 Q HA 0.291 4.632 4.340 0.000 0.000 0.201 43 Q C -0.210 175.774 176.000 -0.028 0.000 0.946 43 Q CA 0.457 56.244 55.803 -0.027 0.000 0.868 43 Q CB 0.548 29.269 28.738 -0.028 0.000 0.967 43 Q HN 0.462 nan 8.270 nan 0.000 0.516 44 S N 2.492 118.181 115.700 -0.018 0.000 2.577 44 S HA 0.432 4.902 4.470 0.000 0.000 0.294 44 S C -2.584 172.000 174.600 -0.027 0.000 1.161 44 S CA -1.187 57.017 58.200 0.007 0.000 1.143 44 S CB 1.626 64.914 63.200 0.146 0.000 0.991 44 S HN 0.176 nan 8.310 nan 0.000 0.475 45 P HA 0.119 nan 4.420 nan 0.000 0.270 45 P C -0.491 176.829 177.300 0.034 0.000 1.223 45 P CA -0.222 62.889 63.100 0.019 0.000 0.785 45 P CB 0.318 32.054 31.700 0.061 0.000 0.923 46 F N 2.311 122.319 119.950 0.097 0.000 2.504 46 F HA 0.209 4.736 4.527 0.000 0.000 0.369 46 F C 1.581 177.428 175.800 0.080 0.000 1.082 46 F CA 0.450 58.510 58.000 0.099 0.000 1.216 46 F CB 0.499 39.559 39.000 0.100 0.000 1.108 46 F HN 0.176 nan 8.300 nan 0.000 0.554 47 R N 3.877 124.552 120.500 0.291 0.000 2.725 47 R HA 0.361 4.701 4.340 0.000 0.000 0.277 47 R C -1.756 174.641 176.300 0.163 0.000 0.987 47 R CA -0.986 55.224 56.100 0.184 0.000 0.901 47 R CB 1.154 31.535 30.300 0.135 0.000 1.207 47 R HN 0.664 nan 8.270 nan 0.000 0.463 48 Q N 3.123 122.988 119.800 0.109 0.000 2.406 48 Q HA 0.326 4.666 4.340 0.000 0.000 0.242 48 Q C -0.159 175.893 176.000 0.086 0.000 1.036 48 Q CA -0.175 55.678 55.803 0.083 0.000 0.904 48 Q CB 1.330 30.099 28.738 0.052 0.000 1.244 48 Q HN 0.439 nan 8.270 nan 0.000 0.478 49 M N 1.696 121.362 119.600 0.109 0.000 2.252 49 M HA 0.101 4.581 4.480 0.000 0.000 0.333 49 M C -0.258 176.100 176.300 0.096 0.000 1.111 49 M CA -0.079 55.285 55.300 0.107 0.000 1.140 49 M CB 0.581 33.265 32.600 0.141 0.000 1.538 49 M HN 0.232 nan 8.290 nan 0.000 0.448 50 V N 2.349 122.306 119.914 0.070 0.000 2.383 50 V HA 0.201 4.321 4.120 0.000 0.000 0.275 50 V C 0.568 176.714 176.094 0.087 0.000 1.036 50 V CA -0.825 61.513 62.300 0.063 0.000 0.889 50 V CB 0.949 32.779 31.823 0.011 0.000 0.985 50 V HN 0.978 nan 8.190 nan 0.000 0.459 51 T N 4.092 118.733 114.554 0.145 0.000 2.900 51 T HA 0.148 4.498 4.350 0.000 0.000 0.307 51 T C -1.078 173.672 174.700 0.082 0.000 1.065 51 T CA -1.160 61.051 62.100 0.186 0.000 1.105 51 T CB 0.779 69.796 68.868 0.248 0.000 0.979 51 T HN 0.542 nan 8.240 nan 0.000 0.544 52 P HA -0.092 nan 4.420 nan 0.000 0.219 52 P C 1.481 178.780 177.300 -0.001 0.000 1.144 52 P CA 1.432 64.501 63.100 -0.051 0.000 0.806 52 P CB -0.489 31.125 31.700 -0.142 0.000 0.771 53 G N -1.257 107.586 108.800 0.072 0.000 2.920 53 G HA2 0.237 4.197 3.960 0.000 0.000 0.208 53 G HA3 0.237 4.197 3.960 0.000 0.000 0.208 53 G C 1.117 176.087 174.900 0.116 0.000 1.159 53 G CA 0.472 45.654 45.100 0.136 0.000 0.784 53 G HN 0.468 nan 8.290 nan 0.000 0.535 54 G N -1.547 107.268 108.800 0.024 0.000 2.141 54 G HA2 -0.254 3.706 3.960 0.000 0.000 0.231 54 G HA3 -0.254 3.706 3.960 0.000 0.000 0.231 54 G C -0.116 174.595 174.900 -0.315 0.000 0.984 54 G CA -0.076 44.930 45.100 -0.156 0.000 0.660 54 G HN 0.395 nan 8.290 nan 0.000 0.525 55 Y N 1.284 121.596 120.300 0.020 0.000 2.331 55 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 55 Y C 1.046 176.967 175.900 0.035 0.000 0.992 55 Y CA -0.392 57.723 58.100 0.026 0.000 1.121 55 Y CB 1.620 40.098 38.460 0.029 0.000 1.184 55 Y HN 0.055 nan 8.280 nan 0.000 0.469 56 T N 5.224 119.856 114.554 0.129 0.000 2.851 56 T HA 0.240 4.591 4.350 0.000 0.000 0.298 56 T C 0.309 175.074 174.700 0.109 0.000 0.977 56 T CA -0.382 61.775 62.100 0.094 0.000 1.126 56 T CB 0.108 69.007 68.868 0.053 0.000 0.916 56 T HN 0.460 nan 8.240 nan 0.000 0.529 57 M N 2.437 122.092 119.600 0.092 0.000 2.238 57 M HA 0.111 4.591 4.480 0.000 0.000 0.347 57 M C 1.812 178.130 176.300 0.030 0.000 1.173 57 M CA -0.340 54.999 55.300 0.064 0.000 1.147 57 M CB 0.921 33.558 32.600 0.061 0.000 1.547 57 M HN 0.828 nan 8.290 nan 0.000 0.455 58 S N 0.947 116.652 115.700 0.009 0.000 2.436 58 S HA 0.040 4.510 4.470 0.000 0.000 0.228 58 S C 0.590 175.148 174.600 -0.070 0.000 1.014 58 S CA -0.086 58.108 58.200 -0.010 0.000 0.950 58 S CB -0.300 62.905 63.200 0.009 0.000 0.784 58 S HN 0.534 nan 8.310 nan 0.000 0.504 59 V N 2.538 122.374 119.914 -0.131 0.000 2.530 59 V HA 0.632 4.752 4.120 0.000 0.000 0.282 59 V C 0.584 176.581 176.094 -0.163 0.000 1.048 59 V CA -0.460 61.659 62.300 -0.303 0.000 0.997 59 V CB 0.505 32.033 31.823 -0.493 0.000 0.987 59 V HN 0.571 nan 8.190 nan 0.000 0.477 60 A N 7.025 129.745 122.820 -0.167 0.000 2.301 60 A HA 0.854 5.175 4.320 0.000 0.000 0.298 60 A C -0.289 177.409 177.584 0.190 0.000 1.185 60 A CA -0.430 51.615 52.037 0.013 0.000 0.830 60 A CB 0.426 19.392 19.000 -0.055 0.000 1.112 60 A HN 0.847 nan 8.150 nan 0.000 0.508 61 M N 1.067 120.863 119.600 0.326 0.000 2.619 61 M HA 0.654 5.134 4.480 0.000 0.000 0.297 61 M C -0.179 176.273 176.300 0.254 0.000 1.229 61 M CA -0.368 55.135 55.300 0.338 0.000 0.860 61 M CB 2.787 35.508 32.600 0.203 0.000 1.741 61 M HN 0.747 nan 8.290 nan 0.000 0.462 62 T N 0.030 114.616 114.554 0.053 0.000 2.739 62 T HA 0.544 4.895 4.350 0.000 0.000 0.303 62 T C -1.958 172.618 174.700 -0.206 0.000 1.389 62 T CA -0.771 61.279 62.100 -0.084 0.000 1.001 62 T CB 1.709 70.347 68.868 -0.382 0.000 1.436 62 T HN 0.795 nan 8.240 nan 0.000 0.500 63 N N -0.355 118.147 118.700 -0.329 0.000 2.525 63 N HA 0.710 5.450 4.740 0.000 0.000 0.270 63 N C -1.328 174.029 175.510 -0.255 0.000 1.321 63 N CA -0.496 52.243 53.050 -0.518 0.000 0.797 63 N CB 2.027 39.751 38.487 -1.273 0.000 1.529 63 N HN 0.963 nan 8.380 nan 0.000 0.491 64 C N -1.498 117.658 119.300 -0.240 0.000 2.985 64 C HA 0.986 5.446 4.460 0.000 0.000 0.314 64 C C 0.425 175.322 174.990 -0.155 0.000 1.215 64 C CA -0.289 58.645 59.018 -0.140 0.000 1.414 64 C CB 0.817 28.426 27.740 -0.218 0.000 1.842 64 C HN 1.034 nan 8.230 nan 0.000 0.477 65 G N 1.304 110.033 108.800 -0.117 0.000 2.373 65 G HA2 0.055 4.015 3.960 0.000 0.000 0.634 65 G HA3 0.055 4.015 3.960 0.000 0.000 0.634 65 G C -0.330 174.532 174.900 -0.064 0.000 1.267 65 G CA 0.104 45.099 45.100 -0.176 0.000 1.008 65 G HN 1.068 nan 8.290 nan 0.000 0.497 66 H N -0.760 118.349 119.070 0.064 0.000 2.423 66 H HA 0.298 4.854 4.556 0.000 0.000 0.297 66 H C 1.305 176.724 175.328 0.151 0.000 1.075 66 H CA 1.286 57.393 56.048 0.098 0.000 1.342 66 H CB 0.115 29.914 29.762 0.061 0.000 1.395 66 H HN 0.294 nan 8.280 nan 0.000 0.530 67 L N -0.377 120.968 121.223 0.204 0.000 2.333 67 L HA 0.619 4.959 4.340 0.000 0.000 0.263 67 L C -0.007 176.872 176.870 0.016 0.000 1.014 67 L CA -0.951 54.009 54.840 0.201 0.000 0.820 67 L CB 2.522 44.669 42.059 0.147 0.000 1.352 67 L HN 0.123 nan 8.230 nan 0.000 0.421 68 G N -0.165 108.643 108.800 0.014 0.000 2.731 68 G HA2 0.349 4.310 3.960 0.000 0.000 0.298 68 G HA3 0.349 4.310 3.960 0.000 0.000 0.298 68 G C -2.356 172.503 174.900 -0.068 0.000 1.424 68 G CA -0.475 44.348 45.100 -0.461 0.000 1.029 68 G HN 0.540 nan 8.290 nan 0.000 0.518 69 W N 2.180 123.301 121.300 -0.299 0.000 2.253 69 W HA 0.577 5.237 4.660 0.000 0.000 0.322 69 W C 0.298 176.692 176.519 -0.208 0.000 1.342 69 W CA 0.614 57.683 57.345 -0.460 0.000 1.218 69 W CB 1.394 30.573 29.460 -0.469 0.000 1.205 69 W HN 0.603 nan 8.180 nan 0.000 0.551 70 T N 3.766 117.837 114.554 -0.806 0.000 2.840 70 T HA 0.396 4.746 4.350 0.000 0.000 0.317 70 T C -0.411 173.795 174.700 -0.823 0.000 1.401 70 T CA -0.468 61.296 62.100 -0.559 0.000 1.028 70 T CB 0.624 69.493 68.868 0.002 0.000 1.317 70 T HN 0.432 nan 8.240 nan 0.000 0.495 71 T N 0.811 115.101 114.554 -0.440 0.000 2.913 71 T HA 0.723 5.073 4.350 0.000 0.000 0.287 71 T C -0.438 174.243 174.700 -0.032 0.000 1.008 71 T CA -0.294 61.702 62.100 -0.173 0.000 1.067 71 T CB 1.224 70.098 68.868 0.009 0.000 0.996 71 T HN 0.788 nan 8.240 nan 0.000 0.513 72 H N -0.773 118.209 119.070 -0.147 0.000 2.966 72 H HA 0.488 5.044 4.556 0.000 0.000 0.330 72 H C 1.091 176.351 175.328 -0.115 0.000 1.292 72 H CA -0.972 55.007 56.048 -0.115 0.000 1.127 72 H CB 1.682 31.375 29.762 -0.115 0.000 1.863 72 H HN 0.577 nan 8.280 nan 0.000 0.543 73 R N -0.194 120.170 120.500 -0.228 0.000 2.096 73 R HA -0.087 4.254 4.340 0.000 0.000 0.235 73 R C 1.253 177.531 176.300 -0.038 0.000 1.127 73 R CA 1.465 57.485 56.100 -0.133 0.000 0.968 73 R CB 0.106 30.303 30.300 -0.173 0.000 0.861 73 R HN 0.538 nan 8.270 nan 0.000 0.440 74 Q N -0.428 119.410 119.800 0.063 0.000 2.425 74 Q HA 0.176 4.516 4.340 0.000 0.000 0.204 74 Q C 0.725 176.682 176.000 -0.071 0.000 0.933 74 Q CA 0.842 56.653 55.803 0.014 0.000 0.939 74 Q CB 1.447 30.217 28.738 0.054 0.000 1.044 74 Q HN 0.456 nan 8.270 nan 0.000 0.513 75 G N -0.273 108.448 108.800 -0.132 0.000 2.278 75 G HA2 -0.056 3.904 3.960 0.000 0.000 0.265 75 G HA3 -0.056 3.904 3.960 0.000 0.000 0.265 75 G C -1.786 172.908 174.900 -0.343 0.000 1.329 75 G CA -0.997 43.891 45.100 -0.353 0.000 1.017 75 G HN 0.020 nan 8.290 nan 0.000 0.472 76 Y N 0.618 120.872 120.300 -0.076 0.000 2.323 76 Y HA 0.737 5.287 4.550 0.000 0.000 0.331 76 Y C 0.649 176.398 175.900 -0.251 0.000 1.092 76 Y CA -0.707 57.242 58.100 -0.252 0.000 1.150 76 Y CB 1.371 39.800 38.460 -0.052 0.000 1.200 76 Y HN 0.783 nan 8.280 nan 0.000 0.472 77 L N -0.248 120.805 121.223 -0.284 0.000 2.568 77 L HA 0.632 4.972 4.340 0.000 0.000 0.257 77 L C -1.924 174.758 176.870 -0.313 0.000 1.024 77 L CA -1.971 52.749 54.840 -0.199 0.000 0.854 77 L CB 1.013 42.991 42.059 -0.135 0.000 1.460 77 L HN 0.384 nan 8.230 nan 0.000 0.409 78 Y N -0.093 120.208 120.300 0.002 0.000 2.320 78 Y HA 0.728 5.278 4.550 0.000 0.000 0.334 78 Y C 0.564 176.508 175.900 0.074 0.000 1.055 78 Y CA 0.237 58.371 58.100 0.056 0.000 1.143 78 Y CB 2.054 40.571 38.460 0.095 0.000 1.193 78 Y HN 0.784 nan 8.280 nan 0.000 0.477 79 S N 4.245 120.136 115.700 0.318 0.000 2.536 79 S HA 0.406 4.876 4.470 0.000 0.000 0.287 79 S C -2.228 172.643 174.600 0.450 0.000 1.101 79 S CA -1.859 56.519 58.200 0.295 0.000 0.950 79 S CB 1.581 64.915 63.200 0.225 0.000 1.056 79 S HN 0.462 nan 8.310 nan 0.000 0.481 80 P HA 0.209 nan 4.420 nan 0.000 0.245 80 P C -0.224 177.167 177.300 0.152 0.000 1.206 80 P CA 0.207 63.485 63.100 0.296 0.000 0.781 80 P CB 0.087 31.886 31.700 0.165 0.000 0.994 81 I N 0.710 121.279 120.570 -0.001 0.000 2.474 81 I HA 0.274 4.444 4.170 0.000 0.000 0.294 81 I C 0.191 175.930 176.117 -0.631 0.000 1.005 81 I CA -1.448 59.681 61.300 -0.285 0.000 1.113 81 I CB 1.476 39.389 38.000 -0.145 0.000 1.289 81 I HN -0.200 nan 8.210 nan 0.000 0.436 82 D N 8.520 128.270 120.400 -1.085 0.000 2.338 82 D HA 0.171 4.811 4.640 0.000 0.000 0.255 82 D C -1.533 174.441 176.300 -0.544 0.000 1.237 82 D CA -1.895 51.283 54.000 -1.370 0.000 0.883 82 D CB 1.565 41.581 40.800 -1.307 0.000 1.087 82 D HN 0.237 nan 8.370 nan 0.000 0.485 83 P HA -0.154 nan 4.420 nan 0.000 0.228 83 P C 1.047 178.279 177.300 -0.114 0.000 1.151 83 P CA 0.899 63.923 63.100 -0.126 0.000 0.770 83 P CB 0.521 32.213 31.700 -0.014 0.000 0.786 84 Q N 0.476 120.194 119.800 -0.138 0.000 2.107 84 Q HA -0.048 4.292 4.340 0.000 0.000 0.195 84 Q C 2.094 178.030 176.000 -0.106 0.000 0.964 84 Q CA 1.892 57.641 55.803 -0.090 0.000 0.833 84 Q CB -0.238 28.472 28.738 -0.048 0.000 0.910 84 Q HN 0.220 nan 8.270 nan 0.000 0.465 85 T N -2.728 111.733 114.554 -0.157 0.000 3.067 85 T HA 0.092 4.442 4.350 0.000 0.000 0.257 85 T C 0.335 174.950 174.700 -0.140 0.000 1.105 85 T CA 0.757 62.775 62.100 -0.137 0.000 1.104 85 T CB -0.259 68.519 68.868 -0.150 0.000 0.925 85 T HN 0.595 nan 8.240 nan 0.000 0.498 86 N N 0.239 118.833 118.700 -0.177 0.000 2.753 86 N HA -0.152 4.588 4.740 0.000 0.000 0.251 86 N C -0.513 174.905 175.510 -0.154 0.000 1.097 86 N CA 0.909 53.868 53.050 -0.152 0.000 0.786 86 N CB -1.142 37.287 38.487 -0.097 0.000 1.137 86 N HN 0.564 nan 8.380 nan 0.000 0.566 87 K N 0.182 120.464 120.400 -0.196 0.000 2.258 87 K HA 0.509 4.829 4.320 0.000 0.000 0.236 87 K C -2.440 174.015 176.600 -0.242 0.000 1.008 87 K CA -1.931 54.256 56.287 -0.167 0.000 0.869 87 K CB 1.330 33.749 32.500 -0.135 0.000 1.171 87 K HN -0.155 nan 8.250 nan 0.000 0.447 88 P HA 0.038 nan 4.420 nan 0.000 0.274 88 P C -0.881 176.336 177.300 -0.138 0.000 1.246 88 P CA -0.334 62.674 63.100 -0.153 0.000 0.795 88 P CB 0.399 32.090 31.700 -0.016 0.000 1.006 89 W N 0.744 122.044 121.300 -0.000 0.000 2.137 89 W HA 0.201 4.861 4.660 0.000 0.000 0.344 89 W C -1.703 174.790 176.519 -0.044 0.000 1.286 89 W CA -1.311 56.021 57.345 -0.023 0.000 1.240 89 W CB -1.325 28.130 29.460 -0.008 0.000 1.141 89 W HN 0.323 nan 8.180 nan 0.000 0.579 90 P HA 0.116 nan 4.420 nan 0.000 0.271 90 P C -0.497 176.805 177.300 0.004 0.000 1.233 90 P CA -0.215 62.911 63.100 0.042 0.000 0.789 90 P CB 0.407 32.094 31.700 -0.022 0.000 0.951 91 A N 2.133 124.930 122.820 -0.039 0.000 2.425 91 A HA 0.310 4.630 4.320 0.000 0.000 0.242 91 A C 0.321 177.807 177.584 -0.164 0.000 1.077 91 A CA -0.213 51.778 52.037 -0.076 0.000 0.781 91 A CB -0.456 18.518 19.000 -0.043 0.000 1.020 91 A HN 0.594 nan 8.150 nan 0.000 0.494 92 M N 2.819 122.294 119.600 -0.208 0.000 2.268 92 M HA 0.275 4.755 4.480 0.000 0.000 0.349 92 M C -2.229 173.914 176.300 -0.262 0.000 1.485 92 M CA -1.133 53.983 55.300 -0.305 0.000 1.094 92 M CB 0.066 32.391 32.600 -0.458 0.000 1.843 92 M HN 0.336 nan 8.290 nan 0.000 0.460 93 P HA 0.037 nan 4.420 nan 0.000 0.269 93 P C -0.310 176.985 177.300 -0.008 0.000 1.215 93 P CA -0.135 62.812 63.100 -0.255 0.000 0.780 93 P CB 0.623 32.010 31.700 -0.521 0.000 0.898 94 Q N 1.540 121.379 119.800 0.065 0.000 2.119 94 Q HA -0.154 4.187 4.340 0.000 0.000 0.201 94 Q C 1.931 178.039 176.000 0.181 0.000 0.972 94 Q CA 2.246 58.138 55.803 0.148 0.000 0.847 94 Q CB -0.849 27.942 28.738 0.090 0.000 0.903 94 Q HN 0.572 nan 8.270 nan 0.000 0.433 95 S N -0.928 114.879 115.700 0.178 0.000 2.382 95 S HA -0.133 4.337 4.470 0.000 0.000 0.228 95 S C 1.752 176.543 174.600 0.317 0.000 1.027 95 S CA 0.995 59.324 58.200 0.214 0.000 0.991 95 S CB -0.661 62.669 63.200 0.217 0.000 0.823 95 S HN 0.296 nan 8.310 nan 0.000 0.469 96 F N 2.276 122.280 119.950 0.090 0.000 2.075 96 F HA 0.006 4.533 4.527 0.000 0.000 0.297 96 F C 2.913 178.726 175.800 0.021 0.000 1.113 96 F CA 1.137 59.246 58.000 0.180 0.000 1.218 96 F CB -1.176 37.964 39.000 0.233 0.000 0.984 96 F HN 0.262 nan 8.300 nan 0.000 0.472 97 H N 0.380 119.587 119.070 0.229 0.000 2.319 97 H HA -0.132 4.424 4.556 0.000 0.000 0.299 97 H C 2.048 177.352 175.328 -0.040 0.000 1.092 97 H CA 1.725 57.797 56.048 0.040 0.000 1.302 97 H CB -0.611 29.177 29.762 0.043 0.000 1.373 97 H HN 0.173 nan 8.280 nan 0.000 0.497 98 N N 0.634 119.423 118.700 0.148 0.000 2.084 98 N HA -0.129 4.611 4.740 0.000 0.000 0.190 98 N C 2.222 177.749 175.510 0.028 0.000 1.030 98 N CA 0.700 53.790 53.050 0.068 0.000 0.849 98 N CB -0.668 37.859 38.487 0.067 0.000 1.012 98 N HN 0.232 nan 8.380 nan 0.000 0.423 99 L N 0.562 121.789 121.223 0.007 0.000 2.027 99 L HA -0.062 4.278 4.340 0.000 0.000 0.206 99 L C 2.571 179.395 176.870 -0.077 0.000 1.074 99 L CA 1.498 56.337 54.840 -0.001 0.000 0.745 99 L CB -0.958 41.095 42.059 -0.011 0.000 0.898 99 L HN 0.251 nan 8.230 nan 0.000 0.433 100 C N -0.437 118.660 119.300 -0.339 0.000 2.413 100 C HA -0.206 4.255 4.460 0.000 0.000 0.276 100 C C 2.863 177.753 174.990 -0.167 0.000 1.248 100 C CA 1.497 60.211 59.018 -0.506 0.000 1.742 100 C CB -0.877 26.162 27.740 -1.170 0.000 2.017 100 C HN 0.764 nan 8.230 nan 0.000 0.481 101 Q N -0.149 119.601 119.800 -0.082 0.000 2.050 101 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 101 Q C 2.541 178.562 176.000 0.034 0.000 0.980 101 Q CA 1.541 57.348 55.803 0.006 0.000 0.840 101 Q CB -0.196 28.547 28.738 0.009 0.000 0.898 101 Q HN 0.664 nan 8.270 nan 0.000 0.424 102 R N -0.395 120.144 120.500 0.065 0.000 2.115 102 R HA -0.078 4.262 4.340 0.000 0.000 0.230 102 R C 2.226 178.610 176.300 0.141 0.000 1.111 102 R CA 0.961 57.149 56.100 0.147 0.000 0.976 102 R CB -0.223 30.206 30.300 0.216 0.000 0.870 102 R HN 0.282 nan 8.270 nan 0.000 0.445 103 A N 1.201 124.036 122.820 0.024 0.000 1.897 103 A HA -0.015 4.306 4.320 0.000 0.000 0.215 103 A C 2.346 179.770 177.584 -0.267 0.000 1.181 103 A CA 1.425 53.255 52.037 -0.344 0.000 0.620 103 A CB -0.474 18.337 19.000 -0.316 0.000 0.821 103 A HN 0.352 nan 8.150 nan 0.000 0.443 104 A N -0.984 121.771 122.820 -0.108 0.000 1.930 104 A HA -0.042 4.278 4.320 0.000 0.000 0.217 104 A C 2.266 179.867 177.584 0.027 0.000 1.175 104 A CA 2.177 54.200 52.037 -0.023 0.000 0.627 104 A CB -1.132 17.940 19.000 0.120 0.000 0.815 104 A HN 0.414 nan 8.150 nan 0.000 0.443 105 T N 0.260 114.822 114.554 0.014 0.000 2.777 105 T HA 0.023 4.373 4.350 0.000 0.000 0.266 105 T C 2.154 176.831 174.700 -0.038 0.000 1.040 105 T CA 1.387 63.491 62.100 0.008 0.000 1.141 105 T CB -0.350 68.534 68.868 0.026 0.000 0.868 105 T HN 0.565 nan 8.240 nan 0.000 0.444 106 A N 0.996 123.776 122.820 -0.068 0.000 2.067 106 A HA 0.328 4.649 4.320 0.000 0.000 0.219 106 A C 2.398 179.891 177.584 -0.151 0.000 1.158 106 A CA 1.430 53.405 52.037 -0.103 0.000 0.661 106 A CB -0.604 18.301 19.000 -0.158 0.000 0.801 106 A HN 0.492 nan 8.150 nan 0.000 0.452 107 A N -2.090 120.638 122.820 -0.155 0.000 2.132 107 A HA 0.436 4.757 4.320 0.000 0.000 0.213 107 A C 1.638 179.113 177.584 -0.182 0.000 1.154 107 A CA 1.216 53.171 52.037 -0.137 0.000 0.753 107 A CB -0.413 18.541 19.000 -0.077 0.000 0.826 107 A HN 1.764 nan 8.150 nan 0.000 0.469 108 G N -2.366 106.308 108.800 -0.210 0.000 2.143 108 G HA2 -0.192 3.768 3.960 0.000 0.000 0.175 108 G HA3 -0.192 3.768 3.960 0.000 0.000 0.175 108 G C -0.281 174.278 174.900 -0.569 0.000 1.004 108 G CA 0.016 44.889 45.100 -0.378 0.000 0.671 108 G HN 0.434 nan 8.290 nan 0.000 0.512 109 Y N -0.358 119.888 120.300 -0.089 0.000 2.748 109 Y HA 0.433 4.983 4.550 0.000 0.000 0.359 109 Y C -1.740 174.166 175.900 0.009 0.000 1.030 109 Y CA -2.024 56.044 58.100 -0.052 0.000 1.169 109 Y CB 1.802 40.191 38.460 -0.119 0.000 1.127 109 Y HN 0.063 nan 8.280 nan 0.000 0.644 110 P HA -0.017 nan 4.420 nan 0.000 0.231 110 P C 0.624 177.984 177.300 0.100 0.000 1.168 110 P CA 1.111 64.257 63.100 0.077 0.000 0.779 110 P CB 0.591 32.305 31.700 0.024 0.000 0.844 111 D N -1.425 119.056 120.400 0.135 0.000 2.346 111 D HA 0.004 4.644 4.640 0.000 0.000 0.206 111 D C 0.371 176.769 176.300 0.164 0.000 1.001 111 D CA -0.003 54.070 54.000 0.122 0.000 0.871 111 D CB -0.335 40.529 40.800 0.107 0.000 0.943 111 D HN 0.111 nan 8.370 nan 0.000 0.518 112 F N 3.507 123.489 119.950 0.054 0.000 2.569 112 F HA -0.069 4.458 4.527 0.000 0.000 0.395 112 F C 0.539 176.350 175.800 0.019 0.000 1.028 112 F CA -0.018 57.997 58.000 0.025 0.000 1.158 112 F CB 0.100 39.099 39.000 -0.002 0.000 1.023 112 F HN -0.119 nan 8.300 nan 0.000 0.547 113 Q N 8.464 128.006 119.800 -0.431 0.000 2.523 113 Q HA 0.422 4.762 4.340 0.000 0.000 0.251 113 Q C -2.942 172.746 176.000 -0.520 0.000 1.033 113 Q CA -2.135 53.446 55.803 -0.370 0.000 0.746 113 Q CB 1.246 29.900 28.738 -0.140 0.000 1.189 113 Q HN 0.363 nan 8.270 nan 0.000 0.508 114 P HA 0.055 nan 4.420 nan 0.000 0.275 114 P C -0.630 176.616 177.300 -0.090 0.000 1.227 114 P CA 0.025 62.878 63.100 -0.412 0.000 0.781 114 P CB 1.068 32.628 31.700 -0.233 0.000 0.906 115 D N 0.271 120.638 120.400 -0.055 0.000 2.503 115 D HA 0.389 5.029 4.640 0.000 0.000 0.218 115 D C -0.150 176.138 176.300 -0.020 0.000 1.183 115 D CA -0.441 53.574 54.000 0.025 0.000 0.827 115 D CB 0.286 41.165 40.800 0.131 0.000 1.034 115 D HN 0.390 nan 8.370 nan 0.000 0.510 116 A N -0.308 122.492 122.820 -0.034 0.000 2.488 116 A HA 0.606 4.927 4.320 0.000 0.000 0.298 116 A C -1.458 176.100 177.584 -0.042 0.000 1.044 116 A CA -0.835 51.177 52.037 -0.041 0.000 0.693 116 A CB 1.586 20.574 19.000 -0.020 0.000 1.272 116 A HN 0.298 nan 8.150 nan 0.000 0.402 117 C N 4.072 123.291 119.300 -0.136 0.000 2.407 117 C HA 0.649 5.109 4.460 0.000 0.000 0.328 117 C C -0.851 174.004 174.990 -0.226 0.000 1.137 117 C CA -0.580 58.271 59.018 -0.278 0.000 1.390 117 C CB -0.487 27.008 27.740 -0.407 0.000 1.989 117 C HN 1.033 nan 8.230 nan 0.000 0.432 118 L N 7.685 128.806 121.223 -0.171 0.000 2.313 118 L HA 0.585 4.925 4.340 0.000 0.000 0.282 118 L C -0.296 176.519 176.870 -0.092 0.000 1.092 118 L CA 0.389 55.158 54.840 -0.120 0.000 0.831 118 L CB 0.440 42.450 42.059 -0.082 0.000 1.159 118 L HN 0.607 nan 8.230 nan 0.000 0.442 119 I N 5.706 126.259 120.570 -0.028 0.000 2.330 119 I HA 0.316 4.486 4.170 0.000 0.000 0.289 119 I C -0.160 176.125 176.117 0.279 0.000 1.001 119 I CA -0.287 61.080 61.300 0.112 0.000 1.193 119 I CB 0.594 38.661 38.000 0.112 0.000 1.345 119 I HN 0.641 nan 8.210 nan 0.000 0.461 120 N N 6.466 125.325 118.700 0.265 0.000 2.400 120 N HA 0.446 5.187 4.740 0.000 0.000 0.288 120 N C -0.676 174.929 175.510 0.159 0.000 1.024 120 N CA -0.846 52.302 53.050 0.163 0.000 0.894 120 N CB 1.980 40.502 38.487 0.057 0.000 1.173 120 N HN 0.485 nan 8.380 nan 0.000 0.487 121 R N 2.735 123.154 120.500 -0.136 0.000 2.437 121 R HA 0.283 4.623 4.340 0.000 0.000 0.310 121 R C -1.574 174.453 176.300 -0.454 0.000 0.955 121 R CA -0.513 55.352 56.100 -0.392 0.000 0.851 121 R CB 0.668 30.422 30.300 -0.910 0.000 1.161 121 R HN 0.531 nan 8.270 nan 0.000 0.446 122 Y N 2.681 122.820 120.300 -0.268 0.000 2.356 122 Y HA 0.441 4.992 4.550 0.000 0.000 0.334 122 Y C 0.506 176.286 175.900 -0.199 0.000 0.958 122 Y CA -0.443 57.553 58.100 -0.173 0.000 1.196 122 Y CB 1.905 40.301 38.460 -0.107 0.000 1.137 122 Y HN 0.685 nan 8.280 nan 0.000 0.485 123 A N 5.111 127.901 122.820 -0.050 0.000 2.272 123 A HA 0.634 4.954 4.320 0.000 0.000 0.275 123 A C -2.614 174.971 177.584 0.001 0.000 1.096 123 A CA -1.942 50.060 52.037 -0.058 0.000 0.822 123 A CB 0.056 19.017 19.000 -0.065 0.000 1.088 123 A HN 0.487 nan 8.150 nan 0.000 0.495 124 P HA 0.268 nan 4.420 nan 0.000 0.263 124 P C 0.892 178.208 177.300 0.026 0.000 1.195 124 P CA 2.055 65.165 63.100 0.017 0.000 0.762 124 P CB 0.615 32.325 31.700 0.017 0.000 0.799 125 G N 2.471 111.293 108.800 0.036 0.000 2.217 125 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 125 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 125 G C 0.469 175.402 174.900 0.055 0.000 0.990 125 G CA -0.057 45.066 45.100 0.037 0.000 0.627 125 G HN 0.831 nan 8.290 nan 0.000 0.522 126 A N 0.786 123.653 122.820 0.078 0.000 2.511 126 A HA 0.567 4.887 4.320 0.000 0.000 0.242 126 A C 0.654 178.353 177.584 0.193 0.000 1.069 126 A CA 1.315 53.419 52.037 0.110 0.000 0.763 126 A CB 0.219 19.277 19.000 0.096 0.000 1.001 126 A HN 1.297 nan 8.150 nan 0.000 0.498 127 K N 0.656 121.147 120.400 0.151 0.000 2.466 127 K HA 0.822 5.142 4.320 0.000 0.000 0.260 127 K C -1.966 174.723 176.600 0.149 0.000 1.011 127 K CA -0.918 55.465 56.287 0.159 0.000 0.871 127 K CB 1.507 34.052 32.500 0.075 0.000 1.404 127 K HN 0.479 nan 8.250 nan 0.000 0.450 128 L N 1.052 122.361 121.223 0.142 0.000 2.504 128 L HA 0.304 4.644 4.340 0.000 0.000 0.265 128 L C -0.651 176.251 176.870 0.053 0.000 0.975 128 L CA -0.051 54.840 54.840 0.086 0.000 0.864 128 L CB 1.782 43.935 42.059 0.157 0.000 1.212 128 L HN 0.887 nan 8.230 nan 0.000 0.416 129 S N 3.703 119.418 115.700 0.026 0.000 2.589 129 S HA 0.457 4.927 4.470 0.000 0.000 0.265 129 S C 0.291 174.943 174.600 0.087 0.000 1.342 129 S CA -0.480 57.736 58.200 0.026 0.000 1.005 129 S CB 0.328 63.534 63.200 0.010 0.000 0.909 129 S HN 0.581 nan 8.310 nan 0.000 0.555 130 L N 5.535 126.780 121.223 0.037 0.000 2.578 130 L HA 0.148 4.488 4.340 0.000 0.000 0.279 130 L C 0.612 177.598 176.870 0.193 0.000 1.227 130 L CA 0.395 55.263 54.840 0.046 0.000 0.900 130 L CB -0.320 41.732 42.059 -0.011 0.000 1.144 130 L HN 0.768 nan 8.230 nan 0.000 0.496 131 H N 2.070 121.108 119.070 -0.055 0.000 2.981 131 H HA 0.467 5.023 4.556 0.000 0.000 0.327 131 H C -1.624 173.424 175.328 -0.468 0.000 1.342 131 H CA -1.130 54.837 56.048 -0.136 0.000 1.123 131 H CB 1.465 31.094 29.762 -0.223 0.000 1.851 131 H HN 0.515 nan 8.280 nan 0.000 0.531 132 Q N 0.245 119.778 119.800 -0.445 0.000 2.345 132 Q HA 0.304 4.644 4.340 0.000 0.000 0.268 132 Q C -1.295 174.646 176.000 -0.097 0.000 1.054 132 Q CA -0.933 54.624 55.803 -0.410 0.000 0.835 132 Q CB 2.129 30.579 28.738 -0.480 0.000 1.339 132 Q HN 0.485 nan 8.270 nan 0.000 0.447 133 D N 1.998 122.402 120.400 0.006 0.000 2.479 133 D HA 0.113 4.754 4.640 0.000 0.000 0.218 133 D C -0.242 176.105 176.300 0.078 0.000 1.131 133 D CA -0.056 53.985 54.000 0.068 0.000 0.916 133 D CB 0.431 41.274 40.800 0.073 0.000 1.022 133 D HN 0.327 nan 8.370 nan 0.000 0.515 134 K N 0.462 120.934 120.400 0.119 0.000 2.792 134 K HA 0.231 4.551 4.320 0.000 0.000 0.207 134 K C -0.434 176.284 176.600 0.196 0.000 1.103 134 K CA -0.443 55.921 56.287 0.129 0.000 1.048 134 K CB 0.756 33.307 32.500 0.085 0.000 0.777 134 K HN -0.065 nan 8.250 nan 0.000 0.468 135 D N 1.357 121.927 120.400 0.284 0.000 2.369 135 D HA 0.024 4.664 4.640 0.000 0.000 0.211 135 D C -0.477 176.086 176.300 0.439 0.000 1.077 135 D CA 0.349 54.569 54.000 0.367 0.000 0.842 135 D CB 0.567 41.622 40.800 0.424 0.000 0.947 135 D HN 0.318 nan 8.370 nan 0.000 0.509 136 E N 1.486 121.885 120.200 0.331 0.000 2.301 136 E HA 0.140 4.491 4.350 0.000 0.000 0.275 136 E C -1.233 175.439 176.600 0.120 0.000 1.030 136 E CA -1.458 55.056 56.400 0.190 0.000 0.852 136 E CB 1.149 30.931 29.700 0.136 0.000 1.060 136 E HN -0.064 nan 8.360 nan 0.000 0.401 137 P HA -0.119 nan 4.420 nan 0.000 0.217 137 P C -0.355 176.976 177.300 0.053 0.000 1.151 137 P CA 1.121 64.257 63.100 0.060 0.000 0.828 137 P CB 0.485 32.208 31.700 0.039 0.000 0.788 138 D N -0.052 120.377 120.400 0.049 0.000 2.453 138 D HA 0.190 4.830 4.640 0.000 0.000 0.238 138 D C 0.759 177.086 176.300 0.045 0.000 1.088 138 D CA -0.494 53.534 54.000 0.046 0.000 0.854 138 D CB 1.279 42.107 40.800 0.047 0.000 1.076 138 D HN -0.206 nan 8.370 nan 0.000 0.533 139 L N 3.240 124.486 121.223 0.038 0.000 2.622 139 L HA 0.042 4.382 4.340 0.000 0.000 0.233 139 L C 2.278 179.151 176.870 0.004 0.000 1.156 139 L CA 0.740 55.594 54.840 0.024 0.000 0.866 139 L CB -0.256 41.818 42.059 0.025 0.000 0.980 139 L HN 0.180 nan 8.230 nan 0.000 0.448 140 R N -0.046 120.463 120.500 0.016 0.000 2.153 140 R HA 0.181 4.522 4.340 0.000 0.000 0.218 140 R C 1.013 177.309 176.300 -0.008 0.000 1.072 140 R CA 0.519 56.629 56.100 0.017 0.000 0.990 140 R CB -0.133 30.191 30.300 0.041 0.000 0.889 140 R HN 0.270 nan 8.270 nan 0.000 0.452 141 A N 2.637 125.454 122.820 -0.005 0.000 2.401 141 A HA 0.304 4.624 4.320 0.000 0.000 0.259 141 A C -2.122 175.336 177.584 -0.209 0.000 1.103 141 A CA -1.389 50.624 52.037 -0.039 0.000 0.789 141 A CB 0.042 19.119 19.000 0.128 0.000 1.035 141 A HN 0.006 nan 8.150 nan 0.000 0.491 142 P HA 0.446 nan 4.420 nan 0.000 0.279 142 P C -0.752 176.224 177.300 -0.540 0.000 1.282 142 P CA -0.238 62.444 63.100 -0.696 0.000 0.788 142 P CB 0.918 31.860 31.700 -1.263 0.000 1.139 143 I N -0.054 120.326 120.570 -0.317 0.000 2.466 143 I HA 0.218 4.388 4.170 0.000 0.000 0.289 143 I C -0.379 175.696 176.117 -0.070 0.000 1.026 143 I CA -1.127 60.139 61.300 -0.058 0.000 1.078 143 I CB 2.248 40.294 38.000 0.078 0.000 1.249 143 I HN -0.042 nan 8.210 nan 0.000 0.429 144 V N 5.121 125.051 119.914 0.027 0.000 2.364 144 V HA 0.267 4.387 4.120 0.000 0.000 0.272 144 V C 0.233 176.441 176.094 0.189 0.000 1.036 144 V CA -0.250 62.063 62.300 0.022 0.000 0.880 144 V CB 1.430 33.282 31.823 0.047 0.000 0.991 144 V HN 0.758 nan 8.190 nan 0.000 0.460 145 S N 4.842 120.577 115.700 0.059 0.000 2.437 145 S HA 0.714 5.184 4.470 0.000 0.000 0.305 145 S C -0.789 173.828 174.600 0.028 0.000 1.109 145 S CA -0.488 57.767 58.200 0.093 0.000 1.099 145 S CB 1.294 64.591 63.200 0.161 0.000 1.004 145 S HN 0.470 nan 8.310 nan 0.000 0.475 146 V N 4.688 124.639 119.914 0.062 0.000 2.444 146 V HA 0.478 4.598 4.120 0.000 0.000 0.294 146 V C -0.150 175.953 176.094 0.015 0.000 1.022 146 V CA -0.730 61.586 62.300 0.027 0.000 0.850 146 V CB 1.680 33.537 31.823 0.057 0.000 0.992 146 V HN 0.889 nan 8.190 nan 0.000 0.426 147 S N 5.942 121.639 115.700 -0.005 0.000 2.508 147 S HA 0.811 5.282 4.470 0.000 0.000 0.284 147 S C -0.506 174.086 174.600 -0.014 0.000 1.192 147 S CA -0.469 57.737 58.200 0.010 0.000 1.070 147 S CB 0.934 64.133 63.200 -0.001 0.000 1.004 147 S HN 0.527 nan 8.310 nan 0.000 0.493 148 L N 2.173 123.427 121.223 0.050 0.000 2.431 148 L HA 0.745 5.085 4.340 0.000 0.000 0.266 148 L C 0.610 177.540 176.870 0.101 0.000 0.978 148 L CA -0.421 54.475 54.840 0.094 0.000 0.822 148 L CB 1.847 43.993 42.059 0.145 0.000 1.310 148 L HN 0.937 nan 8.230 nan 0.000 0.409 149 G N 2.020 110.824 108.800 0.007 0.000 2.481 149 G HA2 -0.191 3.769 3.960 0.000 0.000 0.230 149 G HA3 -0.191 3.769 3.960 0.000 0.000 0.230 149 G C -0.487 174.232 174.900 -0.302 0.000 1.210 149 G CA -0.728 44.098 45.100 -0.456 0.000 0.936 149 G HN 0.491 nan 8.290 nan 0.000 0.583 150 L N 3.278 124.418 121.223 -0.139 0.000 2.506 150 L HA 0.256 4.596 4.340 0.000 0.000 0.281 150 L C -1.132 175.737 176.870 -0.002 0.000 1.228 150 L CA -0.934 53.898 54.840 -0.014 0.000 0.850 150 L CB 0.184 42.230 42.059 -0.022 0.000 1.110 150 L HN 0.502 nan 8.230 nan 0.000 0.496 151 P HA 0.251 nan 4.420 nan 0.000 0.275 151 P C -1.258 176.039 177.300 -0.005 0.000 1.228 151 P CA -0.360 62.759 63.100 0.032 0.000 0.786 151 P CB 1.461 33.196 31.700 0.058 0.000 0.927 152 A N 3.153 125.966 122.820 -0.012 0.000 2.475 152 A HA 0.637 4.957 4.320 0.000 0.000 0.301 152 A C -0.473 177.134 177.584 0.037 0.000 1.059 152 A CA -0.891 51.124 52.037 -0.036 0.000 0.710 152 A CB 1.003 19.908 19.000 -0.158 0.000 1.288 152 A HN 0.442 nan 8.150 nan 0.000 0.408 153 I N 2.002 122.598 120.570 0.043 0.000 2.301 153 I HA 0.223 4.393 4.170 0.000 0.000 0.292 153 I C -0.648 175.554 176.117 0.141 0.000 1.046 153 I CA -0.021 61.338 61.300 0.098 0.000 1.282 153 I CB 0.450 38.486 38.000 0.061 0.000 1.409 153 I HN 0.626 nan 8.210 nan 0.000 0.484 154 F N 7.268 127.264 119.950 0.078 0.000 2.411 154 F HA 0.327 4.855 4.527 0.001 0.000 0.350 154 F C 0.176 176.096 175.800 0.201 0.000 1.114 154 F CA -0.286 57.790 58.000 0.128 0.000 1.135 154 F CB 0.781 39.883 39.000 0.169 0.000 1.120 154 F HN 0.460 nan 8.300 nan 0.000 0.495 155 Q N 6.977 126.634 119.800 -0.239 0.000 2.333 155 Q HA 0.557 4.897 4.340 0.000 0.000 0.267 155 Q C -1.698 174.228 176.000 -0.123 0.000 1.012 155 Q CA -0.844 54.911 55.803 -0.081 0.000 0.824 155 Q CB 2.271 30.945 28.738 -0.106 0.000 1.290 155 Q HN 0.669 nan 8.270 nan 0.000 0.449 156 F N -0.642 119.248 119.950 -0.100 0.000 2.565 156 F HA 0.902 5.429 4.527 0.000 0.000 0.313 156 F C -0.210 175.558 175.800 -0.053 0.000 1.091 156 F CA -0.810 57.168 58.000 -0.038 0.000 0.915 156 F CB 1.651 40.757 39.000 0.177 0.000 1.208 156 F HN 0.660 nan 8.300 nan 0.000 0.453 157 G N 0.887 109.668 108.800 -0.032 0.000 3.414 157 G HA2 0.668 4.629 3.960 0.000 0.000 0.196 157 G HA3 0.668 4.629 3.960 0.000 0.000 0.196 157 G C -0.398 174.212 174.900 -0.484 0.000 1.486 157 G CA -0.313 44.647 45.100 -0.232 0.000 0.811 157 G HN 1.094 nan 8.290 nan 0.000 0.704 158 G N -1.524 107.052 108.800 -0.373 0.000 3.214 158 G HA2 0.416 4.376 3.960 0.000 0.000 0.188 158 G HA3 0.416 4.376 3.960 0.000 0.000 0.188 158 G C 0.750 175.651 174.900 0.002 0.000 1.126 158 G CA -0.263 44.504 45.100 -0.555 0.000 0.796 158 G HN 0.367 nan 8.290 nan 0.000 0.631 159 L N -0.169 121.114 121.223 0.100 0.000 2.179 159 L HA 0.243 4.583 4.340 0.000 0.000 0.208 159 L C 1.340 178.393 176.870 0.305 0.000 1.096 159 L CA 0.920 55.900 54.840 0.232 0.000 0.779 159 L CB -0.302 41.863 42.059 0.175 0.000 0.922 159 L HN 0.169 nan 8.230 nan 0.000 0.443 160 K N -0.900 119.591 120.400 0.151 0.000 2.210 160 K HA 0.309 4.629 4.320 0.000 0.000 0.236 160 K C 0.857 177.313 176.600 -0.239 0.000 1.016 160 K CA -0.969 55.340 56.287 0.035 0.000 0.913 160 K CB 1.339 33.829 32.500 -0.016 0.000 1.141 160 K HN -0.207 nan 8.250 nan 0.000 0.462 161 R N 0.749 121.017 120.500 -0.387 0.000 2.062 161 R HA -0.019 4.321 4.340 0.000 0.000 0.229 161 R C 0.867 176.978 176.300 -0.315 0.000 1.128 161 R CA 1.141 56.918 56.100 -0.538 0.000 0.960 161 R CB -0.312 29.746 30.300 -0.404 0.000 0.855 161 R HN 0.563 nan 8.270 nan 0.000 0.432 162 N N 2.033 120.613 118.700 -0.201 0.000 2.466 162 N HA -0.014 4.726 4.740 0.000 0.000 0.251 162 N C -1.000 174.431 175.510 -0.131 0.000 1.164 162 N CA 0.089 53.050 53.050 -0.147 0.000 0.888 162 N CB 0.081 38.504 38.487 -0.107 0.000 1.177 162 N HN 0.126 nan 8.380 nan 0.000 0.498 163 D N 0.895 121.202 120.400 -0.155 0.000 2.210 163 D HA 0.217 4.858 4.640 0.000 0.000 0.249 163 D C -2.058 174.145 176.300 -0.162 0.000 1.062 163 D CA -1.422 52.491 54.000 -0.145 0.000 0.891 163 D CB 1.198 41.905 40.800 -0.155 0.000 1.186 163 D HN 0.160 nan 8.370 nan 0.000 0.432 164 P HA -0.013 nan 4.420 nan 0.000 0.258 164 P C -0.659 176.512 177.300 -0.215 0.000 1.187 164 P CA 0.234 63.239 63.100 -0.158 0.000 0.767 164 P CB 0.335 31.957 31.700 -0.131 0.000 0.770 165 L N 3.901 125.000 121.223 -0.206 0.000 2.349 165 L HA 0.287 4.627 4.340 0.000 0.000 0.275 165 L C 1.140 177.832 176.870 -0.296 0.000 1.115 165 L CA -0.109 54.578 54.840 -0.255 0.000 0.820 165 L CB 0.438 42.386 42.059 -0.185 0.000 1.135 165 L HN 0.282 nan 8.230 nan 0.000 0.445 166 K N 3.268 123.372 120.400 -0.493 0.000 2.259 166 K HA 0.593 4.913 4.320 0.000 0.000 0.249 166 K C -0.888 175.525 176.600 -0.310 0.000 0.942 166 K CA -0.894 55.098 56.287 -0.491 0.000 0.816 166 K CB 2.254 34.249 32.500 -0.842 0.000 1.155 166 K HN 0.500 nan 8.250 nan 0.000 0.428 167 R N 1.897 122.365 120.500 -0.054 0.000 2.664 167 R HA 0.610 4.951 4.340 0.000 0.000 0.286 167 R C -0.813 175.645 176.300 0.264 0.000 0.967 167 R CA -0.819 55.352 56.100 0.119 0.000 0.933 167 R CB 1.185 31.522 30.300 0.063 0.000 1.146 167 R HN 0.355 nan 8.270 nan 0.000 0.468 168 L N 2.775 124.211 121.223 0.354 0.000 2.505 168 L HA 0.353 4.693 4.340 0.000 0.000 0.266 168 L C -1.370 175.647 176.870 0.244 0.000 0.954 168 L CA -1.002 54.032 54.840 0.323 0.000 0.852 168 L CB 2.286 44.599 42.059 0.424 0.000 1.282 168 L HN 0.378 nan 8.230 nan 0.000 0.403 169 L N 4.421 125.735 121.223 0.152 0.000 2.290 169 L HA 0.454 4.794 4.340 0.000 0.000 0.284 169 L C -0.884 176.037 176.870 0.086 0.000 1.078 169 L CA 0.261 55.168 54.840 0.112 0.000 0.815 169 L CB 0.836 42.942 42.059 0.079 0.000 1.162 169 L HN 0.419 nan 8.230 nan 0.000 0.435 170 L N 5.797 127.066 121.223 0.076 0.000 2.294 170 L HA 0.485 4.825 4.340 0.000 0.000 0.283 170 L C -0.010 176.882 176.870 0.037 0.000 1.015 170 L CA -0.406 54.455 54.840 0.034 0.000 0.831 170 L CB 1.181 43.251 42.059 0.020 0.000 1.217 170 L HN 0.667 nan 8.230 nan 0.000 0.420 171 E N 1.012 121.240 120.200 0.047 0.000 2.284 171 E HA 0.246 4.597 4.350 0.000 0.000 0.255 171 E C -0.401 176.262 176.600 0.105 0.000 1.052 171 E CA -0.935 55.517 56.400 0.087 0.000 0.904 171 E CB 1.211 30.975 29.700 0.107 0.000 1.217 171 E HN 0.445 nan 8.360 nan 0.000 0.438 172 H N 0.046 119.155 119.070 0.065 0.000 3.107 172 H HA -0.039 4.517 4.556 0.000 0.000 0.301 172 H C 0.810 176.224 175.328 0.144 0.000 0.981 172 H CA 1.776 57.869 56.048 0.074 0.000 1.443 172 H CB 0.125 29.966 29.762 0.132 0.000 1.479 172 H HN 0.808 nan 8.280 nan 0.000 0.564 173 G N 4.680 113.278 108.800 -0.337 0.000 2.217 173 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 173 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 173 G C -0.065 174.824 174.900 -0.019 0.000 0.990 173 G CA 0.196 45.191 45.100 -0.175 0.000 0.627 173 G HN 0.657 nan 8.290 nan 0.000 0.522 174 D N 0.627 121.019 120.400 -0.014 0.000 2.458 174 D HA 0.451 5.091 4.640 0.000 0.000 0.243 174 D C 0.338 176.606 176.300 -0.055 0.000 1.146 174 D CA 0.368 54.355 54.000 -0.022 0.000 0.877 174 D CB 1.697 42.474 40.800 -0.037 0.000 1.176 174 D HN 0.252 nan 8.370 nan 0.000 0.461 175 V N 2.980 122.841 119.914 -0.088 0.000 2.487 175 V HA 0.404 4.525 4.120 0.000 0.000 0.298 175 V C -0.100 175.802 176.094 -0.320 0.000 1.028 175 V CA -0.779 61.424 62.300 -0.162 0.000 0.860 175 V CB 2.086 33.822 31.823 -0.145 0.000 0.991 175 V HN 0.253 nan 8.190 nan 0.000 0.427 176 V N 5.101 124.763 119.914 -0.421 0.000 2.531 176 V HA 0.483 4.603 4.120 0.000 0.000 0.301 176 V C -0.351 175.239 176.094 -0.839 0.000 1.034 176 V CA -0.736 61.113 62.300 -0.750 0.000 0.865 176 V CB 2.048 33.200 31.823 -1.119 0.000 0.995 176 V HN 0.565 nan 8.190 nan 0.000 0.424 177 V N 3.758 123.196 119.914 -0.793 0.000 2.318 177 V HA 0.300 4.420 4.120 0.000 0.000 0.271 177 V C -0.691 174.985 176.094 -0.697 0.000 1.030 177 V CA -0.442 61.481 62.300 -0.629 0.000 0.844 177 V CB 0.877 32.440 31.823 -0.433 0.000 1.015 177 V HN 0.951 nan 8.190 nan 0.000 0.460 178 W N 4.222 125.302 121.300 -0.367 0.000 2.072 178 W HA 0.599 5.260 4.660 0.001 0.000 0.413 178 W C 0.970 177.263 176.519 -0.378 0.000 0.865 178 W CA -0.307 56.822 57.345 -0.360 0.000 1.579 178 W CB 0.649 29.896 29.460 -0.355 0.000 1.720 178 W HN 0.700 nan 8.180 nan 0.000 0.301 179 G N 0.490 109.186 108.800 -0.174 0.000 2.601 179 G HA2 0.631 4.591 3.960 0.000 0.000 0.317 179 G HA3 0.631 4.591 3.960 0.000 0.000 0.317 179 G C 0.628 175.486 174.900 -0.069 0.000 1.246 179 G CA -0.087 44.908 45.100 -0.175 0.000 1.012 179 G HN 0.714 nan 8.290 nan 0.000 0.494 180 G N -0.293 108.498 108.800 -0.015 0.000 2.634 180 G HA2 -0.370 3.590 3.960 0.000 0.000 0.309 180 G HA3 -0.370 3.590 3.960 0.000 0.000 0.309 180 G C 1.144 175.971 174.900 -0.121 0.000 1.265 180 G CA 1.090 46.166 45.100 -0.039 0.000 0.998 180 G HN 0.849 nan 8.290 nan 0.000 0.551 181 E N 0.377 120.471 120.200 -0.176 0.000 2.106 181 E HA -0.069 4.281 4.350 0.000 0.000 0.192 181 E C 2.890 179.042 176.600 -0.747 0.000 0.984 181 E CA 1.739 57.944 56.400 -0.324 0.000 0.806 181 E CB -0.220 29.339 29.700 -0.235 0.000 0.750 181 E HN 0.657 nan 8.360 nan 0.000 0.458 182 S N 0.415 115.698 115.700 -0.696 0.000 2.442 182 S HA -0.186 4.284 4.470 0.000 0.000 0.236 182 S C 1.868 176.233 174.600 -0.392 0.000 1.007 182 S CA 0.996 58.756 58.200 -0.734 0.000 0.965 182 S CB -0.198 62.933 63.200 -0.115 0.000 0.773 182 S HN 0.102 nan 8.310 nan 0.000 0.504 183 R N 1.179 121.525 120.500 -0.256 0.000 2.152 183 R HA 0.206 4.546 4.340 0.000 0.000 0.232 183 R C 1.814 178.029 176.300 -0.141 0.000 1.117 183 R CA 1.301 57.304 56.100 -0.162 0.000 0.981 183 R CB -0.717 29.511 30.300 -0.120 0.000 0.870 183 R HN 0.553 nan 8.270 nan 0.000 0.451 184 L N -0.147 120.995 121.223 -0.135 0.000 2.640 184 L HA 0.306 4.646 4.340 0.000 0.000 0.230 184 L C -0.097 176.855 176.870 0.137 0.000 1.123 184 L CA -0.461 54.370 54.840 -0.015 0.000 0.900 184 L CB 0.138 42.208 42.059 0.019 0.000 1.146 184 L HN 0.080 nan 8.230 nan 0.000 0.484 185 F N -0.786 119.149 119.950 -0.026 0.000 2.459 185 F HA 0.015 4.542 4.527 0.000 0.000 0.346 185 F C 0.372 176.194 175.800 0.038 0.000 1.128 185 F CA -0.879 57.148 58.000 0.046 0.000 1.268 185 F CB 0.455 39.531 39.000 0.126 0.000 1.161 185 F HN -0.146 nan 8.300 nan 0.000 0.583 186 Y N 2.712 123.123 120.300 0.185 0.000 2.442 186 Y HA 0.100 4.651 4.550 0.000 0.000 0.330 186 Y C 0.677 176.555 175.900 -0.036 0.000 1.129 186 Y CA 0.090 58.180 58.100 -0.017 0.000 1.365 186 Y CB 0.102 38.516 38.460 -0.077 0.000 1.233 186 Y HN 0.363 nan 8.280 nan 0.000 0.529 187 H N 0.890 119.826 119.070 -0.222 0.000 2.990 187 H HA 0.879 5.435 4.556 0.000 0.000 0.343 187 H C -0.718 174.328 175.328 -0.470 0.000 1.270 187 H CA -1.169 54.624 56.048 -0.424 0.000 1.118 187 H CB 1.651 31.073 29.762 -0.567 0.000 1.861 187 H HN 0.763 nan 8.280 nan 0.000 0.544 188 G N 0.030 108.527 108.800 -0.505 0.000 2.441 188 G HA2 0.400 4.360 3.960 0.000 0.000 0.294 188 G HA3 0.400 4.360 3.960 0.000 0.000 0.294 188 G C -1.934 172.797 174.900 -0.280 0.000 1.393 188 G CA -0.772 44.173 45.100 -0.257 0.000 0.796 188 G HN 0.451 nan 8.290 nan 0.000 0.494 189 I N 0.939 121.476 120.570 -0.056 0.000 2.433 189 I HA 0.350 4.521 4.170 0.000 0.000 0.292 189 I C 0.282 176.398 176.117 -0.003 0.000 1.001 189 I CA -0.533 60.750 61.300 -0.029 0.000 1.119 189 I CB 1.545 39.525 38.000 -0.033 0.000 1.289 189 I HN 0.549 nan 8.210 nan 0.000 0.438 190 Q N 5.867 125.657 119.800 -0.017 0.000 2.354 190 Q HA 0.272 4.612 4.340 0.000 0.000 0.244 190 Q C -2.187 173.819 176.000 0.011 0.000 0.969 190 Q CA -1.553 54.248 55.803 -0.003 0.000 0.885 190 Q CB 0.312 29.047 28.738 -0.005 0.000 1.241 190 Q HN 0.283 nan 8.270 nan 0.000 0.461 191 P HA -0.134 nan 4.420 nan 0.000 0.255 191 P C -0.791 176.523 177.300 0.024 0.000 1.161 191 P CA 0.198 63.319 63.100 0.034 0.000 0.768 191 P CB 0.139 31.854 31.700 0.025 0.000 0.746 192 L N 4.420 125.663 121.223 0.033 0.000 2.584 192 L HA -0.005 4.335 4.340 0.000 0.000 0.272 192 L C 0.803 177.683 176.870 0.017 0.000 1.195 192 L CA 0.559 55.405 54.840 0.010 0.000 0.920 192 L CB -0.248 41.826 42.059 0.024 0.000 1.173 192 L HN 0.227 nan 8.230 nan 0.000 0.489 193 K N 4.458 124.866 120.400 0.013 0.000 2.350 193 K HA 0.417 4.737 4.320 0.000 0.000 0.279 193 K C -0.194 176.423 176.600 0.027 0.000 1.027 193 K CA -0.158 56.142 56.287 0.022 0.000 0.969 193 K CB 0.682 33.197 32.500 0.024 0.000 0.954 193 K HN 0.819 nan 8.250 nan 0.000 0.474 194 A N 2.711 125.550 122.820 0.032 0.000 2.445 194 A HA 0.529 4.850 4.320 0.000 0.000 0.242 194 A C 0.405 178.024 177.584 0.057 0.000 1.075 194 A CA 0.608 52.670 52.037 0.041 0.000 0.777 194 A CB 0.382 19.406 19.000 0.041 0.000 1.013 194 A HN 0.920 nan 8.150 nan 0.000 0.493 195 G N -0.620 108.227 108.800 0.079 0.000 2.341 195 G HA2 0.471 4.431 3.960 0.000 0.000 0.299 195 G HA3 0.471 4.431 3.960 0.000 0.000 0.299 195 G C -1.632 173.379 174.900 0.185 0.000 1.274 195 G CA -0.485 44.687 45.100 0.119 0.000 0.853 195 G HN 1.086 nan 8.290 nan 0.000 0.493 196 F N 0.716 120.687 119.950 0.036 0.000 2.551 196 F HA 0.763 5.290 4.527 0.000 0.000 0.316 196 F C -0.684 175.151 175.800 0.059 0.000 1.089 196 F CA -0.687 57.337 58.000 0.040 0.000 0.915 196 F CB 2.314 41.322 39.000 0.013 0.000 1.186 196 F HN 0.601 nan 8.300 nan 0.000 0.456 197 H N 6.390 125.038 119.070 -0.704 0.000 2.759 197 H HA 0.336 4.893 4.556 0.000 0.000 0.354 197 H C -2.405 172.496 175.328 -0.712 0.000 1.074 197 H CA -1.978 53.800 56.048 -0.450 0.000 1.226 197 H CB 2.852 32.442 29.762 -0.286 0.000 1.648 197 H HN 0.321 nan 8.280 nan 0.000 0.529 198 P HA -0.105 nan 4.420 nan 0.000 0.217 198 P C 1.417 178.671 177.300 -0.077 0.000 1.148 198 P CA 1.169 64.167 63.100 -0.170 0.000 0.828 198 P CB 0.427 32.065 31.700 -0.104 0.000 0.783 199 L N -2.048 119.218 121.223 0.073 0.000 2.249 199 L HA 0.052 4.392 4.340 0.000 0.000 0.207 199 L C 1.946 178.876 176.870 0.099 0.000 1.090 199 L CA 1.692 56.601 54.840 0.116 0.000 0.802 199 L CB -1.007 41.142 42.059 0.149 0.000 0.947 199 L HN 0.089 nan 8.230 nan 0.000 0.453 200 T N -4.462 110.133 114.554 0.068 0.000 3.044 200 T HA 0.233 4.583 4.350 0.000 0.000 0.260 200 T C 1.305 175.948 174.700 -0.095 0.000 1.019 200 T CA -0.262 61.863 62.100 0.042 0.000 0.921 200 T CB 0.715 69.591 68.868 0.013 0.000 1.053 200 T HN 0.005 nan 8.240 nan 0.000 0.533 201 I N 2.181 122.583 120.570 -0.280 0.000 4.823 201 I HA -0.326 3.844 4.170 0.000 0.000 0.040 201 I C 0.696 176.580 176.117 -0.390 0.000 0.632 201 I CA 2.519 63.543 61.300 -0.460 0.000 0.503 201 I CB -1.992 35.953 38.000 -0.092 0.000 0.507 201 I HN 0.664 nan 8.210 nan 0.000 0.153 202 D N 0.922 121.230 120.400 -0.154 0.000 2.556 202 D HA 0.343 4.983 4.640 0.000 0.000 0.237 202 D C 0.307 176.547 176.300 -0.099 0.000 1.296 202 D CA 0.346 54.301 54.000 -0.075 0.000 0.807 202 D CB -0.279 40.525 40.800 0.008 0.000 1.084 202 D HN 0.717 nan 8.370 nan 0.000 0.510 203 C N -1.003 118.193 119.300 -0.174 0.000 3.161 203 C HA 0.866 5.327 4.460 0.000 0.000 0.330 203 C C -0.512 174.307 174.990 -0.286 0.000 1.396 203 C CA -1.123 57.748 59.018 -0.244 0.000 1.536 203 C CB 1.947 29.450 27.740 -0.394 0.000 1.978 203 C HN 0.261 nan 8.230 nan 0.000 0.454 204 R N 0.101 120.429 120.500 -0.287 0.000 2.686 204 R HA 0.661 5.001 4.340 0.000 0.000 0.286 204 R C -2.077 174.083 176.300 -0.233 0.000 0.969 204 R CA -0.339 55.645 56.100 -0.194 0.000 0.898 204 R CB 1.515 31.763 30.300 -0.087 0.000 1.183 204 R HN 0.878 nan 8.270 nan 0.000 0.456 205 Y N 1.380 121.732 120.300 0.086 0.000 2.468 205 Y HA 0.405 4.955 4.550 0.000 0.000 0.342 205 Y C 0.145 176.122 175.900 0.128 0.000 1.021 205 Y CA -0.772 57.402 58.100 0.124 0.000 1.079 205 Y CB 2.286 40.804 38.460 0.097 0.000 1.226 205 Y HN 0.498 nan 8.280 nan 0.000 0.460 206 N N 3.139 122.047 118.700 0.346 0.000 2.397 206 N HA 0.420 5.160 4.740 0.000 0.000 0.291 206 N C -2.169 173.413 175.510 0.120 0.000 1.065 206 N CA -0.385 52.793 53.050 0.215 0.000 0.884 206 N CB 1.389 40.036 38.487 0.268 0.000 1.551 206 N HN 0.675 nan 8.380 nan 0.000 0.487 207 L N 2.459 123.678 121.223 -0.007 0.000 2.296 207 L HA 0.463 4.804 4.340 0.000 0.000 0.286 207 L C 0.133 176.893 176.870 -0.184 0.000 1.023 207 L CA -0.724 53.989 54.840 -0.212 0.000 0.812 207 L CB 1.723 43.507 42.059 -0.459 0.000 1.223 207 L HN 0.531 nan 8.230 nan 0.000 0.421 208 T N -0.763 113.661 114.554 -0.217 0.000 2.842 208 T HA 0.531 4.881 4.350 0.000 0.000 0.308 208 T C -0.477 174.146 174.700 -0.127 0.000 1.041 208 T CA -0.468 61.593 62.100 -0.066 0.000 0.964 208 T CB 0.147 69.023 68.868 0.012 0.000 0.972 208 T HN 0.091 nan 8.240 nan 0.000 0.460 209 F N 2.786 122.788 119.950 0.088 0.000 2.438 209 F HA 0.588 5.115 4.527 0.000 0.000 0.356 209 F C 1.110 177.053 175.800 0.238 0.000 1.099 209 F CA -0.644 57.437 58.000 0.134 0.000 1.185 209 F CB 0.849 39.952 39.000 0.172 0.000 1.115 209 F HN 0.370 nan 8.300 nan 0.000 0.526 210 R N 1.210 121.891 120.500 0.302 0.000 2.795 210 R HA 0.368 4.709 4.340 0.000 0.000 0.275 210 R C -1.103 175.242 176.300 0.076 0.000 0.981 210 R CA -1.044 55.205 56.100 0.248 0.000 0.917 210 R CB 1.604 31.994 30.300 0.150 0.000 1.202 210 R HN 0.542 nan 8.270 nan 0.000 0.469 211 Q N 1.299 121.157 119.800 0.097 0.000 2.509 211 Q HA 0.366 4.706 4.340 0.000 0.000 0.230 211 Q C -0.273 175.662 176.000 -0.108 0.000 1.089 211 Q CA -0.210 55.575 55.803 -0.030 0.000 0.901 211 Q CB 1.161 29.956 28.738 0.094 0.000 1.208 211 Q HN 0.864 nan 8.270 nan 0.000 0.529 212 A N 2.732 125.391 122.820 -0.269 0.000 2.115 212 A HA 0.265 4.585 4.320 0.000 0.000 0.211 212 A C 1.018 178.443 177.584 -0.266 0.000 1.169 212 A CA 0.519 52.242 52.037 -0.523 0.000 0.787 212 A CB 0.218 18.513 19.000 -1.176 0.000 0.858 212 A HN 0.670 nan 8.150 nan 0.000 0.474 213 G N -0.414 108.304 108.800 -0.138 0.000 2.406 213 G HA2 0.575 4.535 3.960 0.000 0.000 0.251 213 G HA3 0.575 4.535 3.960 0.000 0.000 0.251 213 G C -0.228 174.653 174.900 -0.032 0.000 1.271 213 G CA 0.792 45.857 45.100 -0.058 0.000 0.859 213 G HN 0.947 nan 8.290 nan 0.000 0.540 214 K N 0.000 120.394 120.400 -0.011 0.000 2.780 214 K HA 0.000 4.320 4.320 0.000 0.000 0.191 214 K CA 0.000 nan 56.287 nan 0.000 0.838 214 K CB 0.000 nan 32.500 nan 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543