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 1g76_1_A DATA FIRST_RESID 20 DATA SEQUENCE GGLRRRDLPA DPLTLFERWL SQACEAKLAD PTAMVVATVD EHGQPYQRIV DATA SEQUENCE LLKHYDEKGM VFYTNLGSRK AHQIENNPRV SLLFPWHTLE RQVMVIGKAE DATA SEQUENCE RLSTLEVMKY FHSRPRDSQI GAWVSKQSSR ISARGILESK FLELKQKFQQ DATA SEQUENCE GEVPLPSFWG GFRVSLEQIE FWQGGEHRLH DRFLYQREND AWKIDRLAP 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 20 G C 0.000 174.903 174.900 0.005 0.000 0.946 20 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 21 G N -0.692 108.116 108.800 0.013 0.000 2.525 21 G HA2 0.437 4.397 3.960 0.000 0.000 0.685 21 G HA3 0.437 4.397 3.960 0.000 0.000 0.685 21 G C -1.642 173.302 174.900 0.074 0.000 1.285 21 G CA -0.299 44.823 45.100 0.035 0.000 0.849 21 G HN 1.859 nan 8.290 nan 0.000 0.653 22 L N 1.609 122.904 121.223 0.119 0.000 2.388 22 L HA 0.774 5.114 4.340 0.000 0.000 0.267 22 L C -0.104 176.912 176.870 0.243 0.000 0.995 22 L CA -1.026 53.927 54.840 0.187 0.000 0.864 22 L CB 1.086 43.320 42.059 0.292 0.000 1.216 22 L HN 0.621 nan 8.230 nan 0.000 0.430 23 R N 2.839 123.408 120.500 0.114 0.000 2.474 23 R HA 0.424 4.764 4.340 0.000 0.000 0.295 23 R C 1.011 177.265 176.300 -0.076 0.000 0.980 23 R CA -0.613 55.548 56.100 0.102 0.000 0.934 23 R CB 1.298 31.629 30.300 0.052 0.000 1.101 23 R HN 0.627 nan 8.270 nan 0.000 0.469 24 R N 2.304 122.778 120.500 -0.043 0.000 2.103 24 R HA -0.202 4.138 4.340 0.000 0.000 0.242 24 R C 1.693 177.861 176.300 -0.220 0.000 1.142 24 R CA 2.217 58.133 56.100 -0.306 0.000 0.960 24 R CB 0.044 30.343 30.300 -0.002 0.000 0.858 24 R HN 0.584 nan 8.270 nan 0.000 0.439 25 R N -0.249 120.192 120.500 -0.097 0.000 2.249 25 R HA -0.088 4.252 4.340 0.000 0.000 0.230 25 R C 0.632 176.876 176.300 -0.093 0.000 1.121 25 R CA 1.772 57.826 56.100 -0.076 0.000 0.997 25 R CB -0.174 30.105 30.300 -0.034 0.000 0.867 25 R HN 0.220 nan 8.270 nan 0.000 0.465 26 D N 0.416 120.746 120.400 -0.116 0.000 2.350 26 D HA 0.061 4.701 4.640 0.000 0.000 0.213 26 D C -0.053 176.155 176.300 -0.153 0.000 1.031 26 D CA 0.093 54.030 54.000 -0.106 0.000 0.861 26 D CB 0.154 40.910 40.800 -0.073 0.000 0.926 26 D HN 0.066 nan 8.370 nan 0.000 0.520 27 L N 3.100 124.184 121.223 -0.231 0.000 2.453 27 L HA 0.179 4.519 4.340 0.000 0.000 0.272 27 L C -1.580 175.203 176.870 -0.145 0.000 1.182 27 L CA -1.277 53.412 54.840 -0.252 0.000 0.858 27 L CB -0.282 41.542 42.059 -0.391 0.000 1.120 27 L HN -0.077 nan 8.230 nan 0.000 0.474 28 P HA 0.229 nan 4.420 nan 0.000 0.279 28 P C -0.197 177.107 177.300 0.006 0.000 1.252 28 P CA -0.550 62.505 63.100 -0.075 0.000 0.811 28 P CB 1.095 32.720 31.700 -0.125 0.000 1.035 29 A N 0.883 123.717 122.820 0.023 0.000 1.968 29 A HA -0.075 4.245 4.320 0.000 0.000 0.217 29 A C 0.951 178.605 177.584 0.116 0.000 1.169 29 A CA 1.264 53.357 52.037 0.094 0.000 0.638 29 A CB -0.747 18.306 19.000 0.087 0.000 0.812 29 A HN 0.600 nan 8.150 nan 0.000 0.446 30 D N -0.875 119.518 120.400 -0.010 0.000 2.317 30 D HA 0.284 4.924 4.640 0.000 0.000 0.234 30 D C -1.606 174.437 176.300 -0.428 0.000 1.112 30 D CA -2.430 51.472 54.000 -0.162 0.000 0.840 30 D CB 1.454 42.232 40.800 -0.036 0.000 1.078 30 D HN 0.011 nan 8.370 nan 0.000 0.486 31 P HA -0.159 nan 4.420 nan 0.000 0.218 31 P C 1.763 178.760 177.300 -0.504 0.000 1.146 31 P CA 0.731 63.115 63.100 -1.192 0.000 0.813 31 P CB 0.455 31.194 31.700 -1.603 0.000 0.778 32 L N -0.787 120.240 121.223 -0.326 0.000 2.131 32 L HA -0.130 4.210 4.340 0.000 0.000 0.210 32 L C 2.547 179.438 176.870 0.035 0.000 1.092 32 L CA 1.728 56.541 54.840 -0.044 0.000 0.759 32 L CB -1.458 40.637 42.059 0.059 0.000 0.903 32 L HN 0.056 nan 8.230 nan 0.000 0.435 33 T N 0.250 114.756 114.554 -0.080 0.000 2.708 33 T HA -0.211 4.139 4.350 0.000 0.000 0.266 33 T C 1.816 176.439 174.700 -0.129 0.000 1.037 33 T CA 1.395 63.455 62.100 -0.066 0.000 1.146 33 T CB -0.252 68.558 68.868 -0.096 0.000 0.865 33 T HN 0.124 nan 8.240 nan 0.000 0.435 34 L N 0.752 121.791 121.223 -0.308 0.000 2.017 34 L HA 0.076 4.416 4.340 0.000 0.000 0.208 34 L C 2.047 178.685 176.870 -0.387 0.000 1.073 34 L CA 1.594 56.115 54.840 -0.533 0.000 0.745 34 L CB -1.010 40.391 42.059 -1.096 0.000 0.894 34 L HN 0.304 nan 8.230 nan 0.000 0.432 35 F N 0.493 120.287 119.950 -0.259 0.000 2.126 35 F HA -0.260 4.267 4.527 0.000 0.000 0.299 35 F C 2.477 178.265 175.800 -0.020 0.000 1.096 35 F CA 2.074 60.054 58.000 -0.034 0.000 1.255 35 F CB -0.200 38.709 39.000 -0.152 0.000 0.997 35 F HN 0.339 nan 8.300 nan 0.000 0.479 36 E N 0.183 120.382 120.200 -0.003 0.000 2.038 36 E HA -0.271 4.079 4.350 0.000 0.000 0.195 36 E C 2.423 178.981 176.600 -0.070 0.000 1.000 36 E CA 1.517 57.913 56.400 -0.006 0.000 0.803 36 E CB -0.169 29.630 29.700 0.165 0.000 0.750 36 E HN 0.390 nan 8.360 nan 0.000 0.448 37 R N -0.644 119.842 120.500 -0.022 0.000 2.091 37 R HA -0.169 4.171 4.340 0.000 0.000 0.238 37 R C 2.071 178.424 176.300 0.088 0.000 1.136 37 R CA 1.826 57.943 56.100 0.028 0.000 0.959 37 R CB -0.297 30.035 30.300 0.053 0.000 0.856 37 R HN 0.344 nan 8.270 nan 0.000 0.437 38 W N 0.267 121.441 121.300 -0.210 0.000 2.388 38 W HA -0.078 4.582 4.660 0.000 0.000 0.294 38 W C 1.893 178.059 176.519 -0.588 0.000 1.212 38 W CA 0.365 57.551 57.345 -0.265 0.000 1.271 38 W CB -0.857 28.604 29.460 0.002 0.000 1.126 38 W HN 0.109 nan 8.180 nan 0.000 0.535 39 L N 0.095 121.070 121.223 -0.412 0.000 2.056 39 L HA -0.143 4.197 4.340 0.000 0.000 0.207 39 L C 2.587 179.231 176.870 -0.376 0.000 1.078 39 L CA 2.495 56.986 54.840 -0.581 0.000 0.749 39 L CB -1.457 40.238 42.059 -0.606 0.000 0.901 39 L HN -0.087 nan 8.230 nan 0.000 0.433 40 S N -0.895 114.670 115.700 -0.225 0.000 2.353 40 S HA -0.271 4.199 4.470 0.000 0.000 0.222 40 S C 1.951 176.445 174.600 -0.178 0.000 1.035 40 S CA 1.745 59.862 58.200 -0.140 0.000 1.025 40 S CB -0.313 62.844 63.200 -0.071 0.000 0.902 40 S HN 0.702 nan 8.310 nan 0.000 0.440 41 Q N 0.324 120.003 119.800 -0.203 0.000 2.170 41 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 41 Q C 2.474 178.293 176.000 -0.301 0.000 0.976 41 Q CA 1.326 56.998 55.803 -0.219 0.000 0.858 41 Q CB -0.370 28.237 28.738 -0.217 0.000 0.907 41 Q HN 0.713 nan 8.270 nan 0.000 0.433 42 A N 0.286 122.830 122.820 -0.460 0.000 1.898 42 A HA -0.164 4.156 4.320 0.000 0.000 0.216 42 A C 2.295 179.682 177.584 -0.328 0.000 1.181 42 A CA 1.028 52.737 52.037 -0.546 0.000 0.620 42 A CB -0.881 17.492 19.000 -1.044 0.000 0.819 42 A HN 0.463 nan 8.150 nan 0.000 0.442 43 C N 0.192 119.341 119.300 -0.253 0.000 2.436 43 C HA -0.132 4.328 4.460 0.000 0.000 0.277 43 C C 2.823 177.751 174.990 -0.104 0.000 1.241 43 C CA 1.358 60.296 59.018 -0.133 0.000 1.721 43 C CB -1.224 26.466 27.740 -0.083 0.000 2.043 43 C HN 0.861 nan 8.230 nan 0.000 0.472 44 E N 1.535 121.669 120.200 -0.111 0.000 2.150 44 E HA -0.084 4.266 4.350 0.000 0.000 0.193 44 E C 1.912 178.456 176.600 -0.093 0.000 0.985 44 E CA 1.321 57.670 56.400 -0.084 0.000 0.814 44 E CB -0.382 29.271 29.700 -0.078 0.000 0.752 44 E HN 0.534 nan 8.360 nan 0.000 0.466 45 A N 1.471 124.213 122.820 -0.129 0.000 2.259 45 A HA -0.076 4.244 4.320 0.000 0.000 0.212 45 A C 1.115 178.638 177.584 -0.102 0.000 1.178 45 A CA 1.060 53.021 52.037 -0.126 0.000 0.734 45 A CB -0.571 18.325 19.000 -0.174 0.000 0.774 45 A HN 0.264 nan 8.150 nan 0.000 0.481 46 K N -1.634 118.712 120.400 -0.090 0.000 3.117 46 K HA -0.135 4.185 4.320 0.000 0.000 0.269 46 K C -0.450 176.115 176.600 -0.058 0.000 1.098 46 K CA 0.400 56.651 56.287 -0.061 0.000 0.785 46 K CB -2.537 29.936 32.500 -0.044 0.000 1.242 46 K HN 0.547 nan 8.250 nan 0.000 0.491 47 L N 0.550 121.722 121.223 -0.084 0.000 2.467 47 L HA 0.281 4.621 4.340 0.000 0.000 0.270 47 L C 1.010 177.876 176.870 -0.007 0.000 1.205 47 L CA 0.063 54.866 54.840 -0.061 0.000 0.828 47 L CB 0.553 42.550 42.059 -0.103 0.000 1.101 47 L HN 0.373 nan 8.230 nan 0.000 0.479 48 A N 2.134 124.966 122.820 0.020 0.000 2.451 48 A HA 0.148 4.468 4.320 0.000 0.000 0.266 48 A C 0.067 177.705 177.584 0.090 0.000 1.119 48 A CA -0.343 51.722 52.037 0.047 0.000 0.786 48 A CB -0.197 18.829 19.000 0.042 0.000 1.061 48 A HN 0.890 nan 8.150 nan 0.000 0.503 49 D N 2.368 122.828 120.400 0.100 0.000 2.927 49 D HA -0.132 4.508 4.640 0.000 0.000 0.236 49 D C -1.975 174.458 176.300 0.221 0.000 1.163 49 D CA 0.827 54.915 54.000 0.147 0.000 0.801 49 D CB -0.878 40.007 40.800 0.142 0.000 0.975 49 D HN 0.401 nan 8.370 nan 0.000 0.413 50 P HA -0.150 nan 4.420 nan 0.000 0.221 50 P C 1.626 179.254 177.300 0.546 0.000 1.145 50 P CA 1.553 64.827 63.100 0.290 0.000 0.795 50 P CB 0.102 31.821 31.700 0.032 0.000 0.775 51 T N -4.103 110.689 114.554 0.396 0.000 3.113 51 T HA 0.276 4.626 4.350 0.000 0.000 0.256 51 T C 0.894 175.826 174.700 0.386 0.000 1.131 51 T CA -0.130 62.242 62.100 0.453 0.000 1.074 51 T CB -0.681 68.394 68.868 0.345 0.000 0.944 51 T HN 0.007 nan 8.240 nan 0.000 0.516 52 A N 2.800 125.798 122.820 0.297 0.000 2.488 52 A HA 0.633 4.953 4.320 0.000 0.000 0.249 52 A C 0.271 177.842 177.584 -0.022 0.000 1.083 52 A CA -0.598 51.519 52.037 0.134 0.000 0.768 52 A CB -0.380 18.693 19.000 0.121 0.000 1.017 52 A HN 0.801 nan 8.150 nan 0.000 0.496 53 M N 1.602 121.054 119.600 -0.247 0.000 2.531 53 M HA 0.660 5.140 4.480 0.000 0.000 0.286 53 M C -1.530 174.512 176.300 -0.431 0.000 1.232 53 M CA -0.852 54.089 55.300 -0.598 0.000 0.877 53 M CB 1.967 33.826 32.600 -1.236 0.000 1.726 53 M HN 0.139 nan 8.290 nan 0.000 0.463 54 V N 2.581 122.248 119.914 -0.412 0.000 2.385 54 V HA 0.369 4.489 4.120 0.000 0.000 0.269 54 V C -0.260 175.630 176.094 -0.341 0.000 1.043 54 V CA -0.686 61.431 62.300 -0.305 0.000 0.906 54 V CB 1.103 32.789 31.823 -0.229 0.000 0.995 54 V HN 0.674 nan 8.190 nan 0.000 0.467 55 V N 5.973 125.677 119.914 -0.349 0.000 2.407 55 V HA 0.855 4.975 4.120 0.000 0.000 0.278 55 V C 0.389 176.341 176.094 -0.236 0.000 1.037 55 V CA -0.161 61.924 62.300 -0.358 0.000 0.900 55 V CB 1.244 32.732 31.823 -0.558 0.000 0.983 55 V HN 1.013 nan 8.190 nan 0.000 0.459 56 A N 5.167 127.876 122.820 -0.184 0.000 2.317 56 A HA 0.915 5.235 4.320 0.000 0.000 0.327 56 A C 0.161 177.688 177.584 -0.095 0.000 1.178 56 A CA -0.006 51.963 52.037 -0.114 0.000 0.817 56 A CB 1.359 20.298 19.000 -0.101 0.000 1.189 56 A HN 1.197 nan 8.150 nan 0.000 0.489 57 T N -1.457 113.068 114.554 -0.048 0.000 2.887 57 T HA 0.763 5.113 4.350 0.000 0.000 0.292 57 T C -0.722 173.988 174.700 0.017 0.000 1.087 57 T CA -0.726 61.346 62.100 -0.047 0.000 1.009 57 T CB 1.345 70.162 68.868 -0.084 0.000 1.203 57 T HN 0.797 nan 8.240 nan 0.000 0.518 58 V N 1.934 121.847 119.914 -0.001 0.000 2.588 58 V HA 0.523 4.643 4.120 0.000 0.000 0.304 58 V C -0.492 175.601 176.094 -0.002 0.000 1.042 58 V CA -1.064 61.258 62.300 0.036 0.000 0.877 58 V CB 1.547 33.377 31.823 0.011 0.000 0.996 58 V HN 1.163 nan 8.190 nan 0.000 0.425 59 D N 2.248 122.665 120.400 0.028 0.000 2.451 59 D HA 0.121 4.761 4.640 0.000 0.000 0.259 59 D C 1.184 177.429 176.300 -0.092 0.000 1.201 59 D CA -0.245 53.713 54.000 -0.070 0.000 1.028 59 D CB 0.555 41.302 40.800 -0.088 0.000 1.095 59 D HN 0.728 nan 8.370 nan 0.000 0.539 60 E N -0.769 119.306 120.200 -0.209 0.000 2.265 60 E HA -0.281 4.069 4.350 0.000 0.000 0.196 60 E C 0.593 177.034 176.600 -0.265 0.000 0.996 60 E CA 1.136 57.378 56.400 -0.263 0.000 0.832 60 E CB -0.612 28.872 29.700 -0.361 0.000 0.756 60 E HN 0.644 nan 8.360 nan 0.000 0.491 61 H N -0.434 118.647 119.070 0.017 0.000 2.517 61 H HA 0.289 4.845 4.556 0.000 0.000 0.282 61 H C 0.996 176.338 175.328 0.023 0.000 1.023 61 H CA 0.029 56.089 56.048 0.020 0.000 1.169 61 H CB 1.015 30.793 29.762 0.026 0.000 1.454 61 H HN 0.399 nan 8.280 nan 0.000 0.556 62 G N 1.193 110.045 108.800 0.086 0.000 2.159 62 G HA2 -0.356 3.604 3.960 0.000 0.000 0.256 62 G HA3 -0.356 3.604 3.960 0.000 0.000 0.256 62 G C 0.303 175.248 174.900 0.075 0.000 0.977 62 G CA 0.225 45.364 45.100 0.064 0.000 0.652 62 G HN 0.446 nan 8.290 nan 0.000 0.531 63 Q N 1.691 121.566 119.800 0.125 0.000 2.294 63 Q HA 0.546 4.886 4.340 0.000 0.000 0.257 63 Q C -1.991 174.106 176.000 0.162 0.000 0.955 63 Q CA -2.216 53.660 55.803 0.122 0.000 0.936 63 Q CB 1.301 30.150 28.738 0.185 0.000 1.188 63 Q HN 0.329 nan 8.270 nan 0.000 0.420 64 P HA 0.138 nan 4.420 nan 0.000 0.277 64 P C -1.364 175.933 177.300 -0.005 0.000 1.240 64 P CA -0.119 63.016 63.100 0.057 0.000 0.798 64 P CB 0.666 32.353 31.700 -0.020 0.000 0.979 65 Y N -0.189 120.077 120.300 -0.058 0.000 2.524 65 Y HA 0.420 4.970 4.550 -0.000 0.000 0.347 65 Y C 0.527 176.377 175.900 -0.084 0.000 1.005 65 Y CA -0.355 57.709 58.100 -0.060 0.000 1.025 65 Y CB 2.610 41.040 38.460 -0.051 0.000 1.275 65 Y HN 0.325 nan 8.280 nan 0.000 0.460 66 Q N 3.195 123.015 119.800 0.034 0.000 2.451 66 Q HA 0.782 5.122 4.340 0.000 0.000 0.281 66 Q C -1.239 174.740 176.000 -0.034 0.000 1.099 66 Q CA -1.436 54.344 55.803 -0.037 0.000 0.806 66 Q CB 3.373 32.060 28.738 -0.085 0.000 1.419 66 Q HN 0.623 nan 8.270 nan 0.000 0.427 67 R N 0.518 120.969 120.500 -0.082 0.000 2.687 67 R HA 0.381 4.721 4.340 0.000 0.000 0.265 67 R C -1.771 174.452 176.300 -0.129 0.000 1.048 67 R CA -0.649 55.407 56.100 -0.074 0.000 0.884 67 R CB 0.357 30.630 30.300 -0.044 0.000 1.258 67 R HN 0.553 nan 8.270 nan 0.000 0.469 68 I N 2.378 122.890 120.570 -0.097 0.000 2.519 68 I HA 0.405 4.575 4.170 0.000 0.000 0.287 68 I C 0.944 176.994 176.117 -0.112 0.000 1.047 68 I CA -0.461 60.770 61.300 -0.115 0.000 1.381 68 I CB 1.179 39.148 38.000 -0.050 0.000 1.417 68 I HN 0.592 nan 8.210 nan 0.000 0.540 69 V N 4.562 124.378 119.914 -0.163 0.000 3.181 69 V HA 0.607 4.727 4.120 0.000 0.000 0.308 69 V C -0.804 175.270 176.094 -0.033 0.000 1.214 69 V CA -1.058 61.179 62.300 -0.106 0.000 1.053 69 V CB 2.443 34.087 31.823 -0.299 0.000 1.069 69 V HN 0.471 nan 8.190 nan 0.000 0.441 70 L N 2.191 123.474 121.223 0.099 0.000 2.295 70 L HA 0.524 4.864 4.340 0.000 0.000 0.285 70 L C -0.330 176.670 176.870 0.216 0.000 1.035 70 L CA -0.767 54.171 54.840 0.163 0.000 0.806 70 L CB 1.583 43.771 42.059 0.215 0.000 1.214 70 L HN 0.682 nan 8.230 nan 0.000 0.426 71 L N 4.480 125.851 121.223 0.248 0.000 2.455 71 L HA 0.093 4.433 4.340 0.000 0.000 0.272 71 L C 0.779 177.843 176.870 0.323 0.000 1.174 71 L CA 0.832 55.864 54.840 0.320 0.000 0.869 71 L CB 0.171 42.518 42.059 0.479 0.000 1.130 71 L HN 0.520 nan 8.230 nan 0.000 0.474 72 K N 2.743 123.320 120.400 0.294 0.000 2.435 72 K HA 0.197 4.517 4.320 0.000 0.000 0.199 72 K C -0.433 176.383 176.600 0.360 0.000 1.153 72 K CA 0.113 56.572 56.287 0.287 0.000 0.974 72 K CB 0.248 32.864 32.500 0.193 0.000 0.997 72 K HN 0.815 nan 8.250 nan 0.000 0.547 73 H N -0.712 118.500 119.070 0.237 0.000 3.068 73 H HA 0.375 4.931 4.556 0.000 0.000 0.342 73 H C -1.886 173.604 175.328 0.271 0.000 1.284 73 H CA -1.082 55.087 56.048 0.201 0.000 1.181 73 H CB 1.042 30.870 29.762 0.111 0.000 1.898 73 H HN -0.019 nan 8.280 nan 0.000 0.540 74 Y N 1.606 121.473 120.300 -0.723 0.000 2.558 74 Y HA 0.621 5.171 4.550 0.000 0.000 0.333 74 Y C -1.909 173.709 175.900 -0.471 0.000 1.125 74 Y CA -0.761 57.091 58.100 -0.413 0.000 1.039 74 Y CB 1.435 39.806 38.460 -0.148 0.000 1.331 74 Y HN 0.871 nan 8.280 nan 0.000 0.456 75 D N -0.000 120.314 120.400 -0.143 0.000 2.792 75 D HA 0.128 4.768 4.640 0.000 0.000 0.335 75 D C 0.585 176.926 176.300 0.069 0.000 1.353 75 D CA -0.309 53.653 54.000 -0.064 0.000 0.839 75 D CB 0.201 40.977 40.800 -0.040 0.000 1.396 75 D HN 0.577 nan 8.370 nan 0.000 0.479 76 E N 0.798 121.051 120.200 0.089 0.000 2.233 76 E HA -0.296 4.054 4.350 0.000 0.000 0.199 76 E C 1.038 177.707 176.600 0.115 0.000 1.004 76 E CA 1.390 57.867 56.400 0.129 0.000 0.819 76 E CB -0.462 29.312 29.700 0.124 0.000 0.738 76 E HN 0.605 nan 8.360 nan 0.000 0.478 77 K N 0.733 121.187 120.400 0.089 0.000 2.288 77 K HA 0.096 4.417 4.320 0.000 0.000 0.201 77 K C 0.931 177.576 176.600 0.074 0.000 1.048 77 K CA 0.753 57.085 56.287 0.075 0.000 0.956 77 K CB 0.140 32.683 32.500 0.071 0.000 0.746 77 K HN 0.358 nan 8.250 nan 0.000 0.461 78 G N 0.163 109.012 108.800 0.081 0.000 2.346 78 G HA2 -0.014 3.946 3.960 0.000 0.000 0.294 78 G HA3 -0.014 3.946 3.960 0.000 0.000 0.294 78 G C -1.462 173.483 174.900 0.074 0.000 1.294 78 G CA -1.031 44.111 45.100 0.070 0.000 0.962 78 G HN -0.059 nan 8.290 nan 0.000 0.508 79 M N 0.330 119.974 119.600 0.073 0.000 2.336 79 M HA 0.606 5.086 4.480 0.000 0.000 0.342 79 M C -0.218 176.161 176.300 0.131 0.000 1.128 79 M CA -0.927 54.440 55.300 0.112 0.000 1.016 79 M CB 2.066 34.721 32.600 0.091 0.000 1.665 79 M HN 0.348 nan 8.290 nan 0.000 0.445 80 V N 3.646 123.640 119.914 0.133 0.000 2.483 80 V HA 0.669 4.789 4.120 0.000 0.000 0.295 80 V C -0.741 175.366 176.094 0.022 0.000 1.035 80 V CA -0.577 61.720 62.300 -0.005 0.000 0.896 80 V CB 1.430 33.209 31.823 -0.074 0.000 0.986 80 V HN 0.779 nan 8.190 nan 0.000 0.447 81 F N 2.639 122.438 119.950 -0.252 0.000 2.613 81 F HA 0.838 5.365 4.527 0.000 0.000 0.310 81 F C -1.657 173.901 175.800 -0.403 0.000 1.085 81 F CA -1.452 56.420 58.000 -0.214 0.000 0.945 81 F CB 1.362 40.325 39.000 -0.061 0.000 1.298 81 F HN 0.350 nan 8.300 nan 0.000 0.455 82 Y N 0.263 120.565 120.300 0.004 0.000 2.487 82 Y HA 0.754 5.304 4.550 0.000 0.000 0.337 82 Y C 0.478 176.307 175.900 -0.118 0.000 1.076 82 Y CA -0.734 57.261 58.100 -0.175 0.000 1.115 82 Y CB 2.203 40.643 38.460 -0.033 0.000 1.235 82 Y HN 0.994 nan 8.280 nan 0.000 0.468 83 T N 0.703 115.036 114.554 -0.369 0.000 2.739 83 T HA 0.208 4.558 4.350 0.000 0.000 0.303 83 T C -1.744 172.490 174.700 -0.776 0.000 1.389 83 T CA -0.962 60.903 62.100 -0.391 0.000 1.001 83 T CB 1.167 70.103 68.868 0.114 0.000 1.436 83 T HN 0.644 nan 8.240 nan 0.000 0.500 84 N N 2.122 120.605 118.700 -0.361 0.000 2.458 84 N HA 0.210 4.950 4.740 0.000 0.000 0.270 84 N C 1.189 176.679 175.510 -0.033 0.000 1.102 84 N CA -0.114 52.881 53.050 -0.092 0.000 0.967 84 N CB 0.781 39.383 38.487 0.191 0.000 1.078 84 N HN 0.585 nan 8.380 nan 0.000 0.471 85 L N 2.425 123.637 121.223 -0.018 0.000 2.551 85 L HA 0.052 4.392 4.340 0.000 0.000 0.228 85 L C 1.782 178.610 176.870 -0.069 0.000 1.153 85 L CA 0.610 55.430 54.840 -0.033 0.000 0.851 85 L CB -0.076 41.947 42.059 -0.060 0.000 0.959 85 L HN 0.613 nan 8.230 nan 0.000 0.451 86 G N -0.918 107.869 108.800 -0.023 0.000 3.159 86 G HA2 0.026 3.986 3.960 0.000 0.000 0.232 86 G HA3 0.026 3.986 3.960 0.000 0.000 0.232 86 G C 0.702 175.619 174.900 0.027 0.000 1.116 86 G CA 0.231 45.300 45.100 -0.052 0.000 0.767 86 G HN 0.354 nan 8.290 nan 0.000 0.547 87 S N -0.385 115.331 115.700 0.026 0.000 2.608 87 S HA 0.289 4.759 4.470 0.000 0.000 0.261 87 S C 1.414 176.080 174.600 0.109 0.000 1.314 87 S CA -0.424 57.819 58.200 0.073 0.000 0.992 87 S CB 1.482 64.718 63.200 0.059 0.000 0.935 87 S HN 0.260 nan 8.310 nan 0.000 0.564 88 R N 1.349 121.892 120.500 0.071 0.000 2.073 88 R HA -0.112 4.228 4.340 0.000 0.000 0.234 88 R C 2.444 178.718 176.300 -0.044 0.000 1.134 88 R CA 1.824 57.929 56.100 0.009 0.000 0.952 88 R CB -0.535 29.701 30.300 -0.107 0.000 0.850 88 R HN 0.899 nan 8.270 nan 0.000 0.433 89 K N 0.741 121.109 120.400 -0.053 0.000 2.103 89 K HA -0.072 4.248 4.320 0.000 0.000 0.207 89 K C 2.120 178.642 176.600 -0.130 0.000 1.048 89 K CA 1.615 57.844 56.287 -0.097 0.000 0.930 89 K CB -0.263 32.190 32.500 -0.079 0.000 0.716 89 K HN 0.103 nan 8.250 nan 0.000 0.444 90 A N 2.188 124.962 122.820 -0.077 0.000 1.858 90 A HA -0.184 4.136 4.320 0.000 0.000 0.216 90 A C 2.082 179.607 177.584 -0.098 0.000 1.190 90 A CA 1.508 53.502 52.037 -0.072 0.000 0.617 90 A CB -0.998 17.995 19.000 -0.012 0.000 0.827 90 A HN 0.447 nan 8.150 nan 0.000 0.443 91 H N -0.315 118.724 119.070 -0.051 0.000 2.352 91 H HA -0.138 4.418 4.556 0.000 0.000 0.299 91 H C 2.277 177.548 175.328 -0.096 0.000 1.097 91 H CA 1.966 57.976 56.048 -0.064 0.000 1.311 91 H CB -0.196 29.518 29.762 -0.081 0.000 1.377 91 H HN 0.682 nan 8.280 nan 0.000 0.504 92 Q N 0.060 119.852 119.800 -0.013 0.000 2.079 92 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 92 Q C 2.569 178.515 176.000 -0.090 0.000 0.974 92 Q CA 0.989 56.742 55.803 -0.083 0.000 0.840 92 Q CB 0.065 28.719 28.738 -0.139 0.000 0.898 92 Q HN 0.436 nan 8.270 nan 0.000 0.430 93 I N 0.814 121.303 120.570 -0.135 0.000 2.286 93 I HA -0.260 3.910 4.170 0.000 0.000 0.248 93 I C 1.988 178.065 176.117 -0.067 0.000 1.115 93 I CA 1.164 62.368 61.300 -0.160 0.000 1.392 93 I CB -0.190 37.581 38.000 -0.381 0.000 1.065 93 I HN 0.257 nan 8.210 nan 0.000 0.418 94 E N 0.529 120.710 120.200 -0.031 0.000 2.153 94 E HA -0.238 4.112 4.350 0.000 0.000 0.194 94 E C 1.895 178.491 176.600 -0.006 0.000 0.988 94 E CA 1.075 57.477 56.400 0.003 0.000 0.811 94 E CB -0.133 29.573 29.700 0.010 0.000 0.746 94 E HN 0.458 nan 8.360 nan 0.000 0.466 95 N N 0.499 119.188 118.700 -0.019 0.000 2.395 95 N HA -0.094 4.646 4.740 0.000 0.000 0.175 95 N C -0.151 175.339 175.510 -0.034 0.000 1.029 95 N CA 0.553 53.586 53.050 -0.028 0.000 0.897 95 N CB 0.443 38.904 38.487 -0.043 0.000 0.991 95 N HN -0.028 nan 8.380 nan 0.000 0.441 96 N N 0.305 118.981 118.700 -0.040 0.000 2.629 96 N HA 0.201 4.941 4.740 0.000 0.000 0.277 96 N C -2.513 172.968 175.510 -0.048 0.000 1.188 96 N CA -1.322 51.705 53.050 -0.039 0.000 0.835 96 N CB 1.836 40.299 38.487 -0.040 0.000 1.420 96 N HN -0.053 nan 8.380 nan 0.000 0.542 97 P HA 0.026 nan 4.420 nan 0.000 0.242 97 P C -0.325 176.950 177.300 -0.042 0.000 1.197 97 P CA 0.217 63.292 63.100 -0.041 0.000 0.765 97 P CB 0.319 32.012 31.700 -0.011 0.000 0.936 98 R N 0.931 121.408 120.500 -0.037 0.000 2.370 98 R HA 0.323 4.663 4.340 0.000 0.000 0.309 98 R C 0.493 176.765 176.300 -0.047 0.000 1.059 98 R CA -0.123 55.957 56.100 -0.033 0.000 0.981 98 R CB 0.647 30.932 30.300 -0.025 0.000 0.972 98 R HN 0.051 nan 8.270 nan 0.000 0.437 99 V N -1.086 118.799 119.914 -0.048 0.000 3.141 99 V HA 0.771 4.891 4.120 0.000 0.000 0.312 99 V C -0.716 175.337 176.094 -0.069 0.000 1.157 99 V CA -0.810 61.449 62.300 -0.068 0.000 1.041 99 V CB 2.320 34.094 31.823 -0.082 0.000 1.071 99 V HN 0.634 nan 8.190 nan 0.000 0.441 100 S N 1.008 116.649 115.700 -0.099 0.000 2.536 100 S HA 0.833 5.303 4.470 0.000 0.000 0.287 100 S C -1.278 173.221 174.600 -0.169 0.000 1.101 100 S CA -0.691 57.443 58.200 -0.110 0.000 0.950 100 S CB 1.259 64.399 63.200 -0.100 0.000 1.056 100 S HN 0.877 nan 8.310 nan 0.000 0.481 101 L N 4.118 125.228 121.223 -0.188 0.000 2.365 101 L HA 0.704 5.044 4.340 0.000 0.000 0.273 101 L C -0.982 175.702 176.870 -0.311 0.000 1.000 101 L CA -0.767 53.892 54.840 -0.302 0.000 0.819 101 L CB 1.921 43.794 42.059 -0.309 0.000 1.284 101 L HN 0.625 nan 8.230 nan 0.000 0.418 102 L N 2.516 123.490 121.223 -0.416 0.000 2.409 102 L HA 0.555 4.895 4.340 0.000 0.000 0.272 102 L C -1.461 175.111 176.870 -0.496 0.000 0.980 102 L CA -0.258 54.384 54.840 -0.331 0.000 0.826 102 L CB 1.844 43.764 42.059 -0.232 0.000 1.268 102 L HN 0.334 nan 8.230 nan 0.000 0.407 103 F N 6.214 125.920 119.950 -0.407 0.000 2.350 103 F HA 0.381 4.908 4.527 0.000 0.000 0.365 103 F C -1.706 173.743 175.800 -0.585 0.000 1.122 103 F CA -1.951 55.648 58.000 -0.668 0.000 1.139 103 F CB 0.880 39.099 39.000 -1.302 0.000 1.220 103 F HN 0.305 nan 8.300 nan 0.000 0.499 104 P HA 0.001 nan 4.420 nan 0.000 0.238 104 P C -0.494 177.031 177.300 0.374 0.000 1.794 104 P CA -0.146 63.024 63.100 0.117 0.000 1.088 104 P CB -0.011 31.770 31.700 0.134 0.000 1.923 105 W N 1.759 123.199 121.300 0.234 0.000 2.987 105 W HA 0.150 4.811 4.660 0.000 0.000 0.441 105 W C 1.338 177.887 176.519 0.049 0.000 0.853 105 W CA -0.397 57.001 57.345 0.088 0.000 2.222 105 W CB -1.669 27.840 29.460 0.081 0.000 1.139 105 W HN 0.586 nan 8.180 nan 0.000 0.819 106 H N -2.220 116.963 119.070 0.189 0.000 2.521 106 H HA -0.108 4.448 4.556 0.000 0.000 0.286 106 H C 2.027 177.411 175.328 0.093 0.000 1.034 106 H CA 1.756 57.871 56.048 0.111 0.000 1.278 106 H CB -0.522 29.241 29.762 0.001 0.000 1.386 106 H HN -0.034 nan 8.280 nan 0.000 0.567 107 T N -0.395 114.013 114.554 -0.243 0.000 2.915 107 T HA -0.050 4.300 4.350 0.000 0.000 0.269 107 T C 1.497 176.157 174.700 -0.066 0.000 1.071 107 T CA 0.758 62.767 62.100 -0.152 0.000 1.132 107 T CB -0.214 68.546 68.868 -0.179 0.000 0.878 107 T HN 0.430 nan 8.240 nan 0.000 0.479 108 L N 0.808 122.002 121.223 -0.050 0.000 2.685 108 L HA 0.341 4.681 4.340 0.000 0.000 0.233 108 L C 0.200 177.051 176.870 -0.033 0.000 1.173 108 L CA -0.091 54.698 54.840 -0.085 0.000 0.961 108 L CB -0.737 41.214 42.059 -0.181 0.000 1.217 108 L HN 0.335 nan 8.230 nan 0.000 0.478 109 E N 0.669 120.921 120.200 0.087 0.000 2.360 109 E HA -0.227 4.123 4.350 0.000 0.000 0.238 109 E C -0.043 176.759 176.600 0.337 0.000 1.186 109 E CA 0.476 57.011 56.400 0.224 0.000 0.719 109 E CB -0.952 28.793 29.700 0.074 0.000 1.236 109 E HN 0.569 nan 8.360 nan 0.000 0.386 110 R N -0.159 120.566 120.500 0.376 0.000 2.808 110 R HA 0.562 4.902 4.340 0.000 0.000 0.272 110 R C -0.588 176.049 176.300 0.562 0.000 0.995 110 R CA -0.718 55.653 56.100 0.451 0.000 0.917 110 R CB 1.806 32.105 30.300 -0.002 0.000 1.217 110 R HN 0.017 nan 8.270 nan 0.000 0.471 111 Q N 0.701 120.897 119.800 0.661 0.000 2.340 111 Q HA 0.482 4.822 4.340 0.000 0.000 0.276 111 Q C -1.611 174.624 176.000 0.391 0.000 1.048 111 Q CA -0.878 55.132 55.803 0.345 0.000 0.832 111 Q CB 3.430 32.209 28.738 0.068 0.000 1.373 111 Q HN 0.225 nan 8.270 nan 0.000 0.409 112 V N 2.775 122.760 119.914 0.118 0.000 2.482 112 V HA 0.467 4.588 4.120 0.000 0.000 0.295 112 V C -0.686 175.383 176.094 -0.041 0.000 1.026 112 V CA -0.519 61.754 62.300 -0.045 0.000 0.856 112 V CB 1.864 33.603 31.823 -0.139 0.000 1.001 112 V HN 0.734 nan 8.190 nan 0.000 0.424 113 M N 5.520 125.043 119.600 -0.128 0.000 2.243 113 M HA 0.649 5.129 4.480 0.000 0.000 0.324 113 M C -1.504 174.716 176.300 -0.133 0.000 1.031 113 M CA -0.463 54.775 55.300 -0.103 0.000 0.949 113 M CB 1.843 34.397 32.600 -0.078 0.000 1.615 113 M HN 0.453 nan 8.290 nan 0.000 0.430 114 V N 6.231 126.082 119.914 -0.106 0.000 2.513 114 V HA 0.584 4.704 4.120 0.000 0.000 0.299 114 V C -0.281 175.778 176.094 -0.059 0.000 1.035 114 V CA -0.656 61.587 62.300 -0.096 0.000 0.889 114 V CB 2.180 33.948 31.823 -0.093 0.000 0.988 114 V HN 0.764 nan 8.190 nan 0.000 0.440 115 I N 3.014 123.573 120.570 -0.018 0.000 2.465 115 I HA 0.854 5.024 4.170 0.000 0.000 0.291 115 I C 0.477 176.604 176.117 0.017 0.000 1.014 115 I CA -0.025 61.272 61.300 -0.006 0.000 1.093 115 I CB 2.069 40.074 38.000 0.008 0.000 1.267 115 I HN 0.854 nan 8.210 nan 0.000 0.431 116 G N 5.462 114.265 108.800 0.005 0.000 2.427 116 G HA2 0.354 4.315 3.960 0.000 0.000 0.306 116 G HA3 0.354 4.315 3.960 0.000 0.000 0.306 116 G C -1.874 173.029 174.900 0.005 0.000 1.280 116 G CA -0.685 44.424 45.100 0.015 0.000 0.837 116 G HN 0.284 nan 8.290 nan 0.000 0.482 117 K N 0.077 120.484 120.400 0.011 0.000 2.164 117 K HA 0.733 5.053 4.320 0.000 0.000 0.258 117 K C -0.294 176.321 176.600 0.025 0.000 0.951 117 K CA -0.532 55.760 56.287 0.008 0.000 0.844 117 K CB 2.204 34.709 32.500 0.008 0.000 1.099 117 K HN 0.795 nan 8.250 nan 0.000 0.435 118 A N 3.031 125.865 122.820 0.022 0.000 2.290 118 A HA 0.340 4.660 4.320 0.000 0.000 0.310 118 A C -0.256 177.415 177.584 0.144 0.000 1.202 118 A CA -0.562 51.517 52.037 0.069 0.000 0.837 118 A CB 0.354 19.321 19.000 -0.054 0.000 1.139 118 A HN 0.724 nan 8.150 nan 0.000 0.509 119 E N 3.157 123.458 120.200 0.167 0.000 2.248 119 E HA 0.410 4.760 4.350 0.000 0.000 0.267 119 E C -0.887 175.722 176.600 0.014 0.000 0.877 119 E CA -1.140 55.319 56.400 0.099 0.000 0.759 119 E CB 1.485 31.199 29.700 0.023 0.000 1.182 119 E HN 0.517 nan 8.360 nan 0.000 0.418 120 R N 1.691 122.113 120.500 -0.129 0.000 2.679 120 R HA 0.240 4.581 4.340 0.000 0.000 0.268 120 R C 0.254 176.359 176.300 -0.326 0.000 1.044 120 R CA -0.084 55.741 56.100 -0.458 0.000 1.105 120 R CB 0.301 30.366 30.300 -0.393 0.000 0.989 120 R HN 0.523 nan 8.270 nan 0.000 0.447 121 L N 1.392 122.374 121.223 -0.402 0.000 2.399 121 L HA 0.176 4.517 4.340 0.000 0.000 0.266 121 L C 1.137 177.900 176.870 -0.179 0.000 1.114 121 L CA -0.432 54.262 54.840 -0.243 0.000 0.804 121 L CB 1.186 43.101 42.059 -0.240 0.000 1.146 121 L HN 0.721 nan 8.230 nan 0.000 0.451 122 S N -0.872 114.765 115.700 -0.105 0.000 2.589 122 S HA -0.002 4.468 4.470 0.000 0.000 0.265 122 S C 1.222 175.786 174.600 -0.059 0.000 1.342 122 S CA -0.024 58.129 58.200 -0.077 0.000 1.005 122 S CB 1.157 64.329 63.200 -0.047 0.000 0.909 122 S HN 0.832 nan 8.310 nan 0.000 0.555 123 T N -0.344 114.178 114.554 -0.053 0.000 2.915 123 T HA -0.111 4.239 4.350 0.000 0.000 0.269 123 T C 1.607 176.304 174.700 -0.005 0.000 1.071 123 T CA 1.054 63.130 62.100 -0.040 0.000 1.132 123 T CB -0.573 68.267 68.868 -0.047 0.000 0.878 123 T HN 0.443 nan 8.240 nan 0.000 0.479 124 L N 1.555 122.779 121.223 0.001 0.000 2.046 124 L HA 0.020 4.360 4.340 0.000 0.000 0.208 124 L C 2.535 179.433 176.870 0.045 0.000 1.077 124 L CA 1.885 56.738 54.840 0.021 0.000 0.747 124 L CB -0.680 41.386 42.059 0.012 0.000 0.896 124 L HN 0.412 nan 8.230 nan 0.000 0.432 125 E N -1.309 118.918 120.200 0.045 0.000 2.047 125 E HA -0.182 4.168 4.350 0.000 0.000 0.191 125 E C 2.132 178.837 176.600 0.176 0.000 0.987 125 E CA 1.453 57.907 56.400 0.090 0.000 0.799 125 E CB -0.418 29.319 29.700 0.062 0.000 0.752 125 E HN 0.350 nan 8.360 nan 0.000 0.449 126 V N 1.730 121.747 119.914 0.171 0.000 2.282 126 V HA -0.328 3.792 4.120 0.000 0.000 0.249 126 V C 2.469 178.646 176.094 0.139 0.000 1.057 126 V CA 2.096 64.540 62.300 0.239 0.000 1.032 126 V CB -0.478 31.419 31.823 0.122 0.000 0.645 126 V HN 0.290 nan 8.190 nan 0.000 0.447 127 M N -0.294 119.343 119.600 0.061 0.000 2.080 127 M HA -0.249 4.231 4.480 0.000 0.000 0.260 127 M C 2.358 178.690 176.300 0.054 0.000 1.068 127 M CA 2.176 57.484 55.300 0.013 0.000 1.109 127 M CB -0.312 32.328 32.600 0.067 0.000 1.342 127 M HN 0.229 nan 8.290 nan 0.000 0.405 128 K N -0.909 119.552 120.400 0.102 0.000 2.009 128 K HA -0.269 4.051 4.320 0.000 0.000 0.210 128 K C 2.021 178.661 176.600 0.068 0.000 1.049 128 K CA 2.160 58.509 56.287 0.104 0.000 0.929 128 K CB -0.521 32.039 32.500 0.099 0.000 0.714 128 K HN 0.496 nan 8.250 nan 0.000 0.440 129 Y N 0.139 120.418 120.300 -0.034 0.000 2.200 129 Y HA -0.221 4.329 4.550 0.000 0.000 0.290 129 Y C 1.986 177.782 175.900 -0.174 0.000 1.137 129 Y CA 1.621 59.638 58.100 -0.139 0.000 1.163 129 Y CB -0.383 37.844 38.460 -0.388 0.000 0.988 129 Y HN 0.137 nan 8.280 nan 0.000 0.518 130 F N 1.000 120.704 119.950 -0.410 0.000 2.091 130 F HA -0.249 4.278 4.527 0.000 0.000 0.299 130 F C 1.474 176.965 175.800 -0.515 0.000 1.103 130 F CA 2.117 59.803 58.000 -0.523 0.000 1.228 130 F CB -0.817 37.873 39.000 -0.515 0.000 0.984 130 F HN 0.135 nan 8.300 nan 0.000 0.477 131 H N -0.767 118.199 119.070 -0.172 0.000 3.109 131 H HA 0.153 4.709 4.556 0.000 0.000 0.298 131 H C 1.158 176.328 175.328 -0.264 0.000 1.248 131 H CA 0.234 56.152 56.048 -0.217 0.000 1.204 131 H CB -0.250 29.485 29.762 -0.046 0.000 1.367 131 H HN 0.272 nan 8.280 nan 0.000 0.592 132 S N -0.436 115.053 115.700 -0.352 0.000 2.918 132 S HA 0.062 4.532 4.470 0.000 0.000 0.264 132 S C 0.771 175.155 174.600 -0.360 0.000 1.078 132 S CA -0.768 57.246 58.200 -0.309 0.000 0.918 132 S CB 0.551 63.557 63.200 -0.323 0.000 0.882 132 S HN 0.305 nan 8.310 nan 0.000 0.466 133 R N 1.928 122.095 120.500 -0.555 0.000 2.738 133 R HA 0.443 4.783 4.340 0.000 0.000 0.268 133 R C -2.823 173.306 176.300 -0.284 0.000 1.062 133 R CA -1.534 54.325 56.100 -0.401 0.000 1.158 133 R CB -1.331 28.700 30.300 -0.448 0.000 1.046 133 R HN 0.124 nan 8.270 nan 0.000 0.493 134 P HA -0.125 nan 4.420 nan 0.000 0.260 134 P C 0.453 177.683 177.300 -0.116 0.000 1.172 134 P CA 0.082 63.123 63.100 -0.099 0.000 0.760 134 P CB 0.444 32.123 31.700 -0.035 0.000 0.773 135 R N 4.752 125.199 120.500 -0.088 0.000 2.140 135 R HA -0.243 4.098 4.340 0.000 0.000 0.250 135 R C 0.755 177.054 176.300 -0.001 0.000 1.150 135 R CA 2.201 58.261 56.100 -0.066 0.000 0.966 135 R CB -1.876 28.406 30.300 -0.031 0.000 0.869 135 R HN 0.429 nan 8.270 nan 0.000 0.445 136 D N 0.663 121.099 120.400 0.060 0.000 2.178 136 D HA -0.031 4.609 4.640 0.000 0.000 0.202 136 D C 1.669 178.101 176.300 0.220 0.000 0.974 136 D CA 1.437 55.555 54.000 0.196 0.000 0.841 136 D CB 0.048 40.988 40.800 0.233 0.000 0.953 136 D HN 0.325 nan 8.370 nan 0.000 0.478 137 S N 0.855 116.598 115.700 0.073 0.000 2.406 137 S HA -0.109 4.361 4.470 0.000 0.000 0.228 137 S C 1.962 176.540 174.600 -0.036 0.000 1.020 137 S CA 0.635 58.855 58.200 0.033 0.000 0.965 137 S CB 0.020 63.197 63.200 -0.038 0.000 0.798 137 S HN 0.344 nan 8.310 nan 0.000 0.488 138 Q N 0.551 120.271 119.800 -0.134 0.000 2.119 138 Q HA 0.005 4.346 4.340 0.000 0.000 0.201 138 Q C 1.907 178.108 176.000 0.335 0.000 0.972 138 Q CA 0.922 56.630 55.803 -0.158 0.000 0.847 138 Q CB -0.239 28.277 28.738 -0.370 0.000 0.903 138 Q HN 0.438 nan 8.270 nan 0.000 0.433 139 I N 0.612 121.356 120.570 0.291 0.000 2.252 139 I HA -0.138 4.032 4.170 0.000 0.000 0.245 139 I C 2.338 178.699 176.117 0.407 0.000 1.102 139 I CA 1.539 63.031 61.300 0.319 0.000 1.385 139 I CB -1.526 36.415 38.000 -0.098 0.000 1.064 139 I HN 0.261 nan 8.210 nan 0.000 0.414 140 G N 0.796 109.868 108.800 0.454 0.000 2.432 140 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 140 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 140 G C 1.856 176.951 174.900 0.325 0.000 1.135 140 G CA 0.880 46.257 45.100 0.463 0.000 0.767 140 G HN 0.483 nan 8.290 nan 0.000 0.550 141 A N 0.005 122.935 122.820 0.183 0.000 1.972 141 A HA -0.042 4.278 4.320 0.000 0.000 0.219 141 A C 2.133 179.881 177.584 0.273 0.000 1.169 141 A CA 1.366 53.400 52.037 -0.006 0.000 0.635 141 A CB -0.561 18.105 19.000 -0.557 0.000 0.810 141 A HN 0.531 nan 8.150 nan 0.000 0.446 142 W N -0.353 121.129 121.300 0.303 0.000 2.418 142 W HA -0.045 4.615 4.660 -0.000 0.000 0.292 142 W C 2.234 178.969 176.519 0.359 0.000 1.213 142 W CA 1.224 58.825 57.345 0.426 0.000 1.283 142 W CB -0.419 29.226 29.460 0.308 0.000 1.119 142 W HN 0.116 nan 8.180 nan 0.000 0.542 143 V N -0.402 119.813 119.914 0.501 0.000 2.295 143 V HA -0.218 3.902 4.120 0.000 0.000 0.246 143 V C 1.274 177.512 176.094 0.239 0.000 1.049 143 V CA 1.607 64.109 62.300 0.338 0.000 1.024 143 V CB -1.256 30.783 31.823 0.361 0.000 0.648 143 V HN 0.045 nan 8.190 nan 0.000 0.447 144 S N 0.152 115.996 115.700 0.241 0.000 2.452 144 S HA 0.258 4.728 4.470 0.000 0.000 0.284 144 S C 0.164 174.805 174.600 0.069 0.000 1.171 144 S CA -0.622 57.673 58.200 0.157 0.000 1.064 144 S CB 0.467 63.777 63.200 0.184 0.000 0.967 144 S HN 0.452 nan 8.310 nan 0.000 0.484 145 K N 4.746 125.141 120.400 -0.008 0.000 2.502 145 K HA 0.124 4.444 4.320 0.000 0.000 0.244 145 K C 0.414 177.013 176.600 -0.002 0.000 1.249 145 K CA -0.245 55.985 56.287 -0.095 0.000 1.193 145 K CB -0.181 32.262 32.500 -0.094 0.000 1.674 145 K HN 0.762 nan 8.250 nan 0.000 0.302 146 Q N 1.283 121.118 119.800 0.057 0.000 3.130 146 Q HA -0.230 4.110 4.340 0.000 0.000 0.382 146 Q C -0.342 175.698 176.000 0.068 0.000 1.060 146 Q CA 1.511 57.370 55.803 0.093 0.000 1.211 146 Q CB 0.149 28.973 28.738 0.143 0.000 1.041 146 Q HN 0.853 nan 8.270 nan 0.000 0.440 147 S N 0.252 115.990 115.700 0.065 0.000 2.261 147 S HA -0.235 4.235 4.470 0.000 0.000 0.247 147 S C 0.179 174.801 174.600 0.036 0.000 1.195 147 S CA 1.120 59.351 58.200 0.051 0.000 1.464 147 S CB -1.605 61.626 63.200 0.051 0.000 1.835 147 S HN 1.005 nan 8.310 nan 0.000 0.598 148 S N 1.741 117.459 115.700 0.030 0.000 2.592 148 S HA 0.589 5.059 4.470 0.000 0.000 0.271 148 S C -0.041 174.570 174.600 0.019 0.000 1.326 148 S CA -0.672 57.538 58.200 0.017 0.000 1.024 148 S CB 0.743 63.948 63.200 0.009 0.000 0.921 148 S HN 0.412 nan 8.310 nan 0.000 0.527 149 R N 1.410 121.918 120.500 0.014 0.000 2.347 149 R HA 0.416 4.756 4.340 0.000 0.000 0.304 149 R C -0.015 176.294 176.300 0.016 0.000 1.072 149 R CA -0.098 56.012 56.100 0.016 0.000 0.980 149 R CB 0.052 30.359 30.300 0.012 0.000 0.986 149 R HN 0.757 nan 8.270 nan 0.000 0.448 150 I N -0.944 119.638 120.570 0.020 0.000 2.603 150 I HA 0.345 4.515 4.170 0.000 0.000 0.300 150 I C 0.408 176.536 176.117 0.019 0.000 1.017 150 I CA -0.688 60.624 61.300 0.021 0.000 1.098 150 I CB 2.483 40.499 38.000 0.027 0.000 1.279 150 I HN 0.354 nan 8.210 nan 0.000 0.437 151 S N 3.228 118.939 115.700 0.017 0.000 2.489 151 S HA 0.391 4.861 4.470 0.000 0.000 0.228 151 S C 0.586 175.196 174.600 0.016 0.000 0.995 151 S CA 0.616 58.825 58.200 0.015 0.000 0.934 151 S CB -0.176 63.032 63.200 0.013 0.000 0.771 151 S HN 0.872 nan 8.310 nan 0.000 0.522 152 A N 0.143 122.974 122.820 0.019 0.000 2.605 152 A HA 0.608 4.929 4.320 0.000 0.000 0.294 152 A C 0.479 178.077 177.584 0.022 0.000 1.062 152 A CA -0.727 51.322 52.037 0.019 0.000 0.682 152 A CB 0.701 19.712 19.000 0.017 0.000 1.278 152 A HN 0.073 nan 8.150 nan 0.000 0.410 153 R N 0.847 121.360 120.500 0.020 0.000 2.096 153 R HA -0.094 4.246 4.340 0.000 0.000 0.235 153 R C 1.878 178.193 176.300 0.025 0.000 1.127 153 R CA 2.440 58.553 56.100 0.022 0.000 0.968 153 R CB -0.493 29.815 30.300 0.015 0.000 0.861 153 R HN 1.006 nan 8.270 nan 0.000 0.440 154 G N 1.416 110.230 108.800 0.023 0.000 2.503 154 G HA2 -0.276 3.684 3.960 0.000 0.000 0.221 154 G HA3 -0.276 3.684 3.960 0.000 0.000 0.221 154 G C 1.433 176.355 174.900 0.036 0.000 1.131 154 G CA 1.136 46.252 45.100 0.027 0.000 0.756 154 G HN 0.323 nan 8.290 nan 0.000 0.572 155 I N 0.254 120.845 120.570 0.036 0.000 2.163 155 I HA -0.204 3.966 4.170 0.000 0.000 0.243 155 I C 2.759 178.913 176.117 0.061 0.000 1.085 155 I CA 0.856 62.181 61.300 0.042 0.000 1.347 155 I CB -0.266 37.756 38.000 0.037 0.000 1.044 155 I HN 0.177 nan 8.210 nan 0.000 0.408 156 L N 0.293 121.555 121.223 0.064 0.000 1.994 156 L HA -0.223 4.118 4.340 0.000 0.000 0.208 156 L C 2.521 179.461 176.870 0.116 0.000 1.071 156 L CA 1.635 56.529 54.840 0.091 0.000 0.745 156 L CB -0.752 41.349 42.059 0.069 0.000 0.892 156 L HN 0.236 nan 8.230 nan 0.000 0.431 157 E N -0.225 120.022 120.200 0.079 0.000 2.160 157 E HA -0.177 4.173 4.350 0.000 0.000 0.195 157 E C 2.247 178.923 176.600 0.127 0.000 0.991 157 E CA 1.418 57.872 56.400 0.089 0.000 0.810 157 E CB -0.067 29.657 29.700 0.041 0.000 0.742 157 E HN 0.398 nan 8.360 nan 0.000 0.466 158 S N 0.778 116.532 115.700 0.090 0.000 2.336 158 S HA -0.114 4.356 4.470 0.000 0.000 0.214 158 S C 1.768 176.412 174.600 0.073 0.000 1.032 158 S CA 0.576 58.817 58.200 0.068 0.000 1.001 158 S CB -0.135 63.091 63.200 0.042 0.000 0.953 158 S HN 0.088 nan 8.310 nan 0.000 0.430 159 K N 0.714 121.159 120.400 0.075 0.000 2.107 159 K HA -0.149 4.172 4.320 0.000 0.000 0.211 159 K C 1.808 178.440 176.600 0.054 0.000 1.049 159 K CA 1.417 57.738 56.287 0.056 0.000 0.927 159 K CB -0.726 31.830 32.500 0.094 0.000 0.714 159 K HN 0.373 nan 8.250 nan 0.000 0.452 160 F N 1.564 121.518 119.950 0.007 0.000 2.069 160 F HA -0.219 4.308 4.527 0.000 0.000 0.298 160 F C 2.165 177.948 175.800 -0.029 0.000 1.113 160 F CA 1.505 59.510 58.000 0.007 0.000 1.214 160 F CB -0.327 38.691 39.000 0.030 0.000 0.978 160 F HN -0.062 nan 8.300 nan 0.000 0.474 161 L N -0.036 121.261 121.223 0.124 0.000 2.083 161 L HA -0.205 4.135 4.340 0.000 0.000 0.209 161 L C 2.422 179.225 176.870 -0.113 0.000 1.083 161 L CA 1.813 56.660 54.840 0.012 0.000 0.752 161 L CB -0.936 41.172 42.059 0.083 0.000 0.899 161 L HN 0.280 nan 8.230 nan 0.000 0.433 162 E N 0.605 120.742 120.200 -0.105 0.000 2.265 162 E HA -0.188 4.162 4.350 0.000 0.000 0.196 162 E C 2.076 178.508 176.600 -0.280 0.000 0.996 162 E CA 0.846 57.158 56.400 -0.147 0.000 0.832 162 E CB 0.189 29.827 29.700 -0.104 0.000 0.756 162 E HN 0.540 nan 8.360 nan 0.000 0.491 163 L N -0.369 120.619 121.223 -0.392 0.000 2.388 163 L HA 0.083 4.423 4.340 0.000 0.000 0.209 163 L C 2.418 178.939 176.870 -0.582 0.000 1.061 163 L CA 0.285 54.718 54.840 -0.679 0.000 0.834 163 L CB -0.209 41.383 42.059 -0.778 0.000 1.029 163 L HN -0.023 nan 8.230 nan 0.000 0.473 164 K N 1.592 121.681 120.400 -0.519 0.000 2.173 164 K HA -0.256 4.064 4.320 0.000 0.000 0.207 164 K C 1.948 178.425 176.600 -0.204 0.000 1.046 164 K CA 2.287 58.328 56.287 -0.410 0.000 0.929 164 K CB 0.055 32.300 32.500 -0.426 0.000 0.720 164 K HN 0.504 nan 8.250 nan 0.000 0.453 165 Q N -0.644 119.041 119.800 -0.191 0.000 2.390 165 Q HA 0.099 4.439 4.340 0.000 0.000 0.216 165 Q C 1.886 177.818 176.000 -0.114 0.000 0.916 165 Q CA 0.715 56.450 55.803 -0.113 0.000 0.911 165 Q CB -0.315 28.372 28.738 -0.086 0.000 1.035 165 Q HN 0.231 nan 8.270 nan 0.000 0.541 166 K N 0.504 120.784 120.400 -0.200 0.000 2.063 166 K HA -0.113 4.207 4.320 0.000 0.000 0.208 166 K C 1.588 178.149 176.600 -0.065 0.000 1.048 166 K CA 1.518 57.688 56.287 -0.194 0.000 0.928 166 K CB -0.257 32.032 32.500 -0.352 0.000 0.713 166 K HN 0.355 nan 8.250 nan 0.000 0.442 167 F N 0.562 120.396 119.950 -0.192 0.000 2.367 167 F HA -0.116 4.411 4.527 0.000 0.000 0.298 167 F C 1.783 177.506 175.800 -0.128 0.000 1.094 167 F CA 0.520 58.409 58.000 -0.185 0.000 1.409 167 F CB 0.215 39.078 39.000 -0.228 0.000 1.064 167 F HN 0.311 nan 8.300 nan 0.000 0.528 168 Q N 0.863 120.704 119.800 0.069 0.000 2.284 168 Q HA -0.390 3.950 4.340 0.000 0.000 0.205 168 Q C 0.234 176.245 176.000 0.018 0.000 0.682 168 Q CA 1.767 57.580 55.803 0.017 0.000 1.401 168 Q CB -1.191 27.551 28.738 0.007 0.000 1.643 168 Q HN 0.643 nan 8.270 nan 0.000 0.717 169 Q N -3.791 116.038 119.800 0.048 0.000 2.459 169 Q HA -0.181 4.160 4.340 0.000 0.000 0.244 169 Q C 0.852 176.828 176.000 -0.039 0.000 0.737 169 Q CA 1.410 57.217 55.803 0.006 0.000 1.243 169 Q CB -2.027 26.708 28.738 -0.005 0.000 1.302 169 Q HN 0.696 nan 8.270 nan 0.000 0.740 170 G N 0.807 109.580 108.800 -0.044 0.000 2.657 170 G HA2 -0.271 3.689 3.960 0.000 0.000 0.224 170 G HA3 -0.271 3.689 3.960 0.000 0.000 0.224 170 G C 0.926 175.764 174.900 -0.103 0.000 1.086 170 G CA 1.759 46.818 45.100 -0.069 0.000 0.730 170 G HN 0.554 nan 8.290 nan 0.000 0.602 171 E N -3.515 116.603 120.200 -0.136 0.000 1.237 171 E HA -0.026 4.324 4.350 0.000 0.000 0.205 171 E C -0.111 176.412 176.600 -0.128 0.000 0.979 171 E CA 0.355 56.671 56.400 -0.141 0.000 0.945 171 E CB 0.040 29.642 29.700 -0.164 0.000 4.739 171 E HN 0.286 nan 8.360 nan 0.000 0.646 172 V N 1.900 121.650 119.914 -0.273 0.000 3.865 172 V HA -0.168 3.953 4.120 0.000 0.000 0.463 172 V C -2.568 173.504 176.094 -0.038 0.000 0.682 172 V CA 0.831 62.904 62.300 -0.379 0.000 1.913 172 V CB -0.858 30.952 31.823 -0.022 0.000 2.326 172 V HN 0.228 nan 8.190 nan 0.000 0.496 173 P HA 0.293 nan 4.420 nan 0.000 0.269 173 P C -0.196 177.300 177.300 0.327 0.000 1.209 173 P CA -0.495 62.692 63.100 0.144 0.000 0.776 173 P CB 0.566 32.308 31.700 0.070 0.000 0.876 174 L N 5.771 126.983 121.223 -0.019 0.000 2.418 174 L HA 0.290 4.630 4.340 0.000 0.000 0.274 174 L C -2.320 174.075 176.870 -0.792 0.000 1.135 174 L CA -1.743 52.617 54.840 -0.801 0.000 0.870 174 L CB -0.595 41.104 42.059 -0.600 0.000 1.154 174 L HN 0.278 nan 8.230 nan 0.000 0.462 175 P HA 0.144 nan 4.420 nan 0.000 0.271 175 P C 0.329 176.976 177.300 -1.088 0.000 1.218 175 P CA -0.052 61.943 63.100 -1.842 0.000 0.780 175 P CB 0.704 30.855 31.700 -2.581 0.000 0.901 176 S N 1.764 116.980 115.700 -0.806 0.000 2.453 176 S HA -0.137 4.333 4.470 0.000 0.000 0.231 176 S C 1.154 175.587 174.600 -0.279 0.000 1.005 176 S CA 0.639 58.612 58.200 -0.378 0.000 0.949 176 S CB -1.137 61.977 63.200 -0.143 0.000 0.774 176 S HN 0.488 nan 8.310 nan 0.000 0.510 177 F N -0.932 118.939 119.950 -0.130 0.000 2.664 177 F HA 0.528 5.055 4.527 0.001 0.000 0.301 177 F C 0.329 176.117 175.800 -0.020 0.000 1.126 177 F CA -2.126 55.833 58.000 -0.069 0.000 1.373 177 F CB -0.545 38.435 39.000 -0.032 0.000 1.042 177 F HN 0.215 nan 8.300 nan 0.000 0.535 178 W N 2.290 123.391 121.300 -0.331 0.000 2.417 178 W HA 0.618 5.278 4.660 -0.000 0.000 0.315 178 W C -0.506 175.910 176.519 -0.172 0.000 1.045 178 W CA -0.713 56.499 57.345 -0.222 0.000 1.221 178 W CB 1.841 31.026 29.460 -0.458 0.000 1.309 178 W HN 0.233 nan 8.180 nan 0.000 0.453 179 G N 2.000 110.426 108.800 -0.623 0.000 3.021 179 G HA2 0.733 4.693 3.960 0.000 0.000 0.290 179 G HA3 0.733 4.693 3.960 0.000 0.000 0.290 179 G C -1.256 173.363 174.900 -0.468 0.000 1.291 179 G CA -0.383 44.449 45.100 -0.447 0.000 0.834 179 G HN 0.645 nan 8.290 nan 0.000 0.564 180 G N -1.775 106.668 108.800 -0.595 0.000 2.677 180 G HA2 0.643 4.603 3.960 0.000 0.000 0.291 180 G HA3 0.643 4.603 3.960 0.000 0.000 0.291 180 G C -2.067 172.193 174.900 -1.066 0.000 1.435 180 G CA -0.622 44.014 45.100 -0.774 0.000 0.826 180 G HN 0.433 nan 8.290 nan 0.000 0.491 181 F N -0.591 118.801 119.950 -0.929 0.000 2.588 181 F HA 0.759 5.286 4.527 0.000 0.000 0.314 181 F C 0.168 175.638 175.800 -0.550 0.000 1.069 181 F CA -0.935 56.647 58.000 -0.696 0.000 0.931 181 F CB 2.935 41.487 39.000 -0.746 0.000 1.260 181 F HN 0.475 nan 8.300 nan 0.000 0.465 182 R N 1.645 122.093 120.500 -0.087 0.000 2.337 182 R HA 0.687 5.027 4.340 0.000 0.000 0.319 182 R C -2.190 174.140 176.300 0.049 0.000 0.954 182 R CA -0.415 55.667 56.100 -0.029 0.000 0.840 182 R CB 1.063 31.345 30.300 -0.031 0.000 1.164 182 R HN 0.477 nan 8.270 nan 0.000 0.472 183 V N 5.005 124.969 119.914 0.084 0.000 2.406 183 V HA 0.281 4.401 4.120 0.000 0.000 0.272 183 V C 0.293 176.420 176.094 0.056 0.000 1.043 183 V CA -0.368 61.979 62.300 0.079 0.000 0.915 183 V CB 1.051 32.929 31.823 0.092 0.000 0.988 183 V HN 1.003 nan 8.190 nan 0.000 0.466 184 S N 6.024 121.751 115.700 0.046 0.000 2.593 184 S HA 0.454 4.924 4.470 0.000 0.000 0.269 184 S C -0.244 174.394 174.600 0.063 0.000 1.334 184 S CA -0.622 57.607 58.200 0.048 0.000 1.015 184 S CB 0.454 63.673 63.200 0.032 0.000 0.912 184 S HN 0.518 nan 8.310 nan 0.000 0.541 185 L N 2.147 123.432 121.223 0.104 0.000 2.352 185 L HA 0.342 4.682 4.340 0.000 0.000 0.272 185 L C 1.031 178.031 176.870 0.218 0.000 1.109 185 L CA -0.186 54.772 54.840 0.195 0.000 0.952 185 L CB -0.234 42.022 42.059 0.328 0.000 1.314 185 L HN 0.850 nan 8.230 nan 0.000 0.427 186 E N 1.147 121.427 120.200 0.133 0.000 2.276 186 E HA 0.085 4.435 4.350 0.000 0.000 0.193 186 E C 0.069 176.782 176.600 0.187 0.000 0.983 186 E CA 0.484 56.931 56.400 0.079 0.000 0.861 186 E CB 0.568 30.289 29.700 0.035 0.000 0.817 186 E HN 0.589 nan 8.360 nan 0.000 0.485 187 Q N 0.171 120.114 119.800 0.239 0.000 2.353 187 Q HA 0.484 4.824 4.340 0.000 0.000 0.275 187 Q C -1.488 174.605 176.000 0.156 0.000 1.029 187 Q CA -0.311 55.652 55.803 0.267 0.000 0.848 187 Q CB 2.691 31.518 28.738 0.149 0.000 1.390 187 Q HN 0.001 nan 8.270 nan 0.000 0.401 188 I N 1.416 122.058 120.570 0.120 0.000 2.571 188 I HA 0.355 4.526 4.170 0.000 0.000 0.289 188 I C -0.882 175.180 176.117 -0.091 0.000 1.115 188 I CA -0.497 60.721 61.300 -0.137 0.000 1.045 188 I CB 2.249 40.027 38.000 -0.371 0.000 1.238 188 I HN 0.553 nan 8.210 nan 0.000 0.424 189 E N 5.917 125.995 120.200 -0.203 0.000 2.199 189 E HA 0.593 4.943 4.350 0.000 0.000 0.269 189 E C -1.799 174.665 176.600 -0.226 0.000 0.899 189 E CA -0.547 55.832 56.400 -0.034 0.000 0.772 189 E CB 1.703 31.443 29.700 0.066 0.000 1.155 189 E HN 0.343 nan 8.360 nan 0.000 0.408 190 F N 3.403 123.489 119.950 0.225 0.000 2.495 190 F HA 0.477 5.004 4.527 0.000 0.000 0.327 190 F C -0.700 175.386 175.800 0.477 0.000 1.103 190 F CA -0.640 57.512 58.000 0.253 0.000 0.949 190 F CB 1.179 40.158 39.000 -0.035 0.000 1.142 190 F HN 0.467 nan 8.300 nan 0.000 0.457 191 W N 4.854 126.495 121.300 0.568 0.000 2.839 191 W HA 0.573 5.234 4.660 0.000 0.000 0.334 191 W C -1.646 175.157 176.519 0.474 0.000 1.064 191 W CA -0.564 57.033 57.345 0.420 0.000 1.236 191 W CB 1.468 31.073 29.460 0.242 0.000 1.405 191 W HN 0.485 nan 8.180 nan 0.000 0.478 192 Q N 4.340 124.063 119.800 -0.130 0.000 2.305 192 Q HA 0.479 4.819 4.340 0.000 0.000 0.271 192 Q C 0.297 175.786 176.000 -0.851 0.000 1.046 192 Q CA -0.842 54.810 55.803 -0.250 0.000 0.798 192 Q CB 1.792 30.570 28.738 0.066 0.000 1.286 192 Q HN 0.780 nan 8.270 nan 0.000 0.435 193 G N 1.483 109.821 108.800 -0.771 0.000 2.187 193 G HA2 0.284 4.244 3.960 0.000 0.000 0.239 193 G HA3 0.284 4.244 3.960 0.000 0.000 0.239 193 G C 0.011 174.737 174.900 -0.289 0.000 1.200 193 G CA 0.449 45.171 45.100 -0.629 0.000 0.888 193 G HN 0.589 nan 8.290 nan 0.000 0.482 194 G N 2.140 110.944 108.800 0.007 0.000 2.542 194 G HA2 0.597 4.557 3.960 0.000 0.000 0.311 194 G HA3 0.597 4.557 3.960 0.000 0.000 0.311 194 G C -0.049 174.914 174.900 0.105 0.000 1.298 194 G CA -0.648 44.511 45.100 0.099 0.000 0.973 194 G HN 0.754 nan 8.290 nan 0.000 0.487 195 E N 1.174 121.358 120.200 -0.027 0.000 2.422 195 E HA -0.016 4.334 4.350 0.000 0.000 0.260 195 E C -0.087 176.450 176.600 -0.106 0.000 1.108 195 E CA -0.210 56.093 56.400 -0.161 0.000 0.943 195 E CB 0.246 29.772 29.700 -0.290 0.000 0.961 195 E HN 0.682 nan 8.360 nan 0.000 0.443 196 H N 0.744 119.829 119.070 0.025 0.000 2.845 196 H HA -0.235 4.321 4.556 0.000 0.000 0.296 196 H C 0.599 175.913 175.328 -0.024 0.000 1.116 196 H CA 1.333 57.384 56.048 0.005 0.000 1.162 196 H CB -1.012 28.745 29.762 -0.008 0.000 1.338 196 H HN 0.738 nan 8.280 nan 0.000 0.370 197 R N -1.354 119.168 120.500 0.037 0.000 3.804 197 R HA -0.109 4.231 4.340 0.000 0.000 0.459 197 R C -0.668 175.344 176.300 -0.480 0.000 1.009 197 R CA 1.071 57.086 56.100 -0.142 0.000 1.210 197 R CB -1.722 28.550 30.300 -0.045 0.000 1.860 197 R HN 0.471 nan 8.270 nan 0.000 0.526 198 L N 2.872 123.935 121.223 -0.267 0.000 2.407 198 L HA 0.382 4.722 4.340 0.000 0.000 0.261 198 L C 0.297 177.052 176.870 -0.192 0.000 1.108 198 L CA -0.834 53.866 54.840 -0.234 0.000 0.995 198 L CB 0.512 42.526 42.059 -0.075 0.000 1.349 198 L HN 0.104 nan 8.230 nan 0.000 0.423 199 H N 0.693 119.696 119.070 -0.111 0.000 2.547 199 H HA 0.278 4.834 4.556 0.000 0.000 0.362 199 H C -0.501 174.653 175.328 -0.291 0.000 1.181 199 H CA -0.583 55.274 56.048 -0.318 0.000 1.376 199 H CB 0.992 30.413 29.762 -0.569 0.000 1.488 199 H HN 0.347 nan 8.280 nan 0.000 0.583 200 D N 1.661 121.937 120.400 -0.208 0.000 2.198 200 D HA 0.310 4.950 4.640 0.000 0.000 0.245 200 D C 0.186 176.420 176.300 -0.110 0.000 1.079 200 D CA -0.272 53.655 54.000 -0.121 0.000 0.854 200 D CB 1.508 42.335 40.800 0.045 0.000 1.148 200 D HN 0.327 nan 8.370 nan 0.000 0.456 201 R N 1.925 122.325 120.500 -0.168 0.000 2.574 201 R HA 0.509 4.849 4.340 0.000 0.000 0.288 201 R C -1.081 175.062 176.300 -0.263 0.000 1.004 201 R CA -0.701 55.394 56.100 -0.010 0.000 0.895 201 R CB 1.725 32.074 30.300 0.082 0.000 1.191 201 R HN 0.281 nan 8.270 nan 0.000 0.444 202 F N 2.564 122.650 119.950 0.226 0.000 2.557 202 F HA 0.369 4.896 4.527 0.000 0.000 0.316 202 F C -0.791 175.165 175.800 0.259 0.000 1.141 202 F CA -0.991 57.118 58.000 0.181 0.000 0.922 202 F CB 1.931 41.016 39.000 0.143 0.000 1.194 202 F HN 0.218 nan 8.300 nan 0.000 0.443 203 L N 4.983 126.406 121.223 0.332 0.000 2.280 203 L HA 0.521 4.861 4.340 0.000 0.000 0.287 203 L C -1.627 175.420 176.870 0.295 0.000 1.023 203 L CA -0.594 54.426 54.840 0.301 0.000 0.819 203 L CB 0.283 42.455 42.059 0.188 0.000 1.212 203 L HN 0.412 nan 8.230 nan 0.000 0.420 204 Y N 3.809 124.243 120.300 0.224 0.000 2.350 204 Y HA 0.499 5.049 4.550 0.000 0.000 0.340 204 Y C 0.171 176.313 175.900 0.403 0.000 1.006 204 Y CA 0.071 58.321 58.100 0.251 0.000 1.166 204 Y CB 1.179 39.647 38.460 0.013 0.000 1.168 204 Y HN 0.573 nan 8.280 nan 0.000 0.502 205 Q N 3.184 123.323 119.800 0.564 0.000 2.339 205 Q HA 0.374 4.714 4.340 0.000 0.000 0.268 205 Q C -0.760 175.403 176.000 0.271 0.000 1.027 205 Q CA -1.303 54.743 55.803 0.406 0.000 0.759 205 Q CB 0.881 29.743 28.738 0.207 0.000 1.244 205 Q HN 0.532 nan 8.270 nan 0.000 0.464 206 R N 2.687 123.186 120.500 -0.001 0.000 2.480 206 R HA 0.002 4.343 4.340 0.000 0.000 0.303 206 R C -1.138 175.003 176.300 -0.266 0.000 0.985 206 R CA 0.864 56.603 56.100 -0.602 0.000 1.051 206 R CB 0.183 30.039 30.300 -0.741 0.000 0.935 206 R HN 0.651 nan 8.270 nan 0.000 0.410 207 E N 4.623 124.671 120.200 -0.253 0.000 2.274 207 E HA 0.233 4.583 4.350 0.000 0.000 0.269 207 E C -0.505 176.012 176.600 -0.139 0.000 0.891 207 E CA -0.691 55.630 56.400 -0.131 0.000 0.784 207 E CB 0.470 30.140 29.700 -0.050 0.000 1.225 207 E HN 0.819 nan 8.360 nan 0.000 0.412 208 N N 2.973 121.603 118.700 -0.115 0.000 1.258 208 N HA -0.233 4.507 4.740 0.000 0.000 0.141 208 N C -0.523 174.908 175.510 -0.131 0.000 0.811 208 N CA 1.288 54.281 53.050 -0.095 0.000 0.960 208 N CB -0.756 37.694 38.487 -0.063 0.000 1.205 208 N HN 0.674 nan 8.380 nan 0.000 0.527 209 D N 2.535 122.873 120.400 -0.103 0.000 2.722 209 D HA 0.581 5.221 4.640 0.000 0.000 0.239 209 D C -0.050 176.180 176.300 -0.116 0.000 1.249 209 D CA 0.391 54.327 54.000 -0.107 0.000 0.830 209 D CB 0.020 40.788 40.800 -0.054 0.000 1.025 209 D HN 0.565 nan 8.370 nan 0.000 0.486 210 A N -0.260 122.446 122.820 -0.190 0.000 2.493 210 A HA 0.597 4.917 4.320 0.000 0.000 0.300 210 A C -2.020 175.410 177.584 -0.257 0.000 1.152 210 A CA -0.893 51.060 52.037 -0.140 0.000 0.643 210 A CB 0.928 19.929 19.000 0.002 0.000 1.316 210 A HN 0.142 nan 8.150 nan 0.000 0.469 211 W N 0.981 122.327 121.300 0.077 0.000 2.417 211 W HA 0.621 5.281 4.660 0.000 0.000 0.315 211 W C 0.254 176.805 176.519 0.052 0.000 1.045 211 W CA -0.241 57.171 57.345 0.111 0.000 1.221 211 W CB 1.698 31.298 29.460 0.233 0.000 1.309 211 W HN 0.704 nan 8.180 nan 0.000 0.453 212 K N 4.543 125.100 120.400 0.263 0.000 2.227 212 K HA 0.551 4.872 4.320 0.000 0.000 0.280 212 K C -0.749 175.908 176.600 0.096 0.000 1.041 212 K CA -0.285 56.081 56.287 0.132 0.000 0.905 212 K CB 0.574 33.130 32.500 0.093 0.000 1.068 212 K HN 0.543 nan 8.250 nan 0.000 0.470 213 I N 3.639 124.200 120.570 -0.014 0.000 2.441 213 I HA 0.299 4.469 4.170 0.000 0.000 0.295 213 I C -0.537 175.595 176.117 0.024 0.000 0.994 213 I CA -0.765 60.468 61.300 -0.112 0.000 1.144 213 I CB 1.764 39.549 38.000 -0.359 0.000 1.314 213 I HN 0.604 nan 8.210 nan 0.000 0.445 214 D N 5.111 125.569 120.400 0.096 0.000 2.819 214 D HA 0.270 4.910 4.640 0.000 0.000 0.232 214 D C -0.885 175.478 176.300 0.103 0.000 1.160 214 D CA -0.642 53.421 54.000 0.105 0.000 0.858 214 D CB 2.979 43.818 40.800 0.064 0.000 1.610 214 D HN 0.426 nan 8.370 nan 0.000 0.481 215 R N 2.036 122.524 120.500 -0.020 0.000 2.410 215 R HA 0.537 4.877 4.340 0.000 0.000 0.288 215 R C -0.859 175.324 176.300 -0.195 0.000 1.051 215 R CA -0.344 55.523 56.100 -0.388 0.000 1.021 215 R CB 0.659 30.672 30.300 -0.478 0.000 1.032 215 R HN 0.374 nan 8.270 nan 0.000 0.481 216 L N 3.139 124.244 121.223 -0.197 0.000 2.346 216 L HA 0.529 4.869 4.340 0.000 0.000 0.274 216 L C 0.079 176.910 176.870 -0.065 0.000 1.007 216 L CA -1.237 53.561 54.840 -0.070 0.000 0.818 216 L CB 1.910 43.973 42.059 0.006 0.000 1.284 216 L HN 0.767 nan 8.230 nan 0.000 0.424 217 A N 4.019 126.820 122.820 -0.031 0.000 2.498 217 A HA 0.441 4.761 4.320 0.000 0.000 0.239 217 A C -1.955 175.642 177.584 0.022 0.000 1.068 217 A CA -0.670 51.354 52.037 -0.021 0.000 0.766 217 A CB -0.620 18.373 19.000 -0.012 0.000 1.003 217 A HN 0.541 nan 8.150 nan 0.000 0.497 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.161 63.100 0.102 0.000 0.800 218 P CB 0.000 31.694 31.700 -0.009 0.000 0.726