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 3q0i_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLRIVFAGTP DFAARHLAAL LSSEHEIIAV YTQPEXXXXX XXXXTASPVK DATA SEQUENCE TLALEHNVPV YQPENFKSDE SKQQLAALNA DLXVVVAYGL LLPKVVLDTP DATA SEQUENCE KLGCINVHGS ILPRWRGAAP IQRSIWAGDS ETGVTIXQXD VGLDTGDXLK DATA SEQUENCE IATLPIEASD TSASXYDKLA ELGPQALLEC LQDIAQGTAV AVKQDDGLAN DATA SEQUENCE YAHKLSKEEA RINWSDAATH IERCIRAFNP WPXSHFEVAE NSIKVWQARV DATA SEQUENCE ETRAVTQTPG TIIQADKSGI YVATGQDVLV LESLQIPGKK ALPVQDILNA DATA SEQUENCE RADWFSVGSQ LS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.608 174.600 0.013 0.000 1.055 4 S CA 0.000 58.187 58.200 -0.023 0.000 1.107 4 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 5 L N 4.296 125.545 121.223 0.044 0.000 2.397 5 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 5 L C 0.895 177.801 176.870 0.061 0.000 1.148 5 L CA -0.313 54.560 54.840 0.054 0.000 0.825 5 L CB 0.417 42.520 42.059 0.074 0.000 1.117 5 L HN 0.524 nan 8.230 nan 0.000 0.456 6 R N 3.977 124.503 120.500 0.044 0.000 2.272 6 R HA 0.395 4.735 4.340 -0.000 0.000 0.334 6 R C -0.692 175.637 176.300 0.048 0.000 1.117 6 R CA -0.010 56.118 56.100 0.046 0.000 0.966 6 R CB 0.063 30.383 30.300 0.034 0.000 1.049 6 R HN 0.486 nan 8.270 nan 0.000 0.477 7 I N 3.105 123.716 120.570 0.068 0.000 2.377 7 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 7 I C -0.038 176.126 176.117 0.077 0.000 0.987 7 I CA -1.045 60.293 61.300 0.064 0.000 1.185 7 I CB 1.996 40.045 38.000 0.082 0.000 1.341 7 I HN 0.170 nan 8.210 nan 0.000 0.455 8 V N 6.601 126.542 119.914 0.045 0.000 2.439 8 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 8 V C -0.437 175.693 176.094 0.060 0.000 1.039 8 V CA -0.444 61.894 62.300 0.063 0.000 0.913 8 V CB 1.351 33.154 31.823 -0.033 0.000 0.983 8 V HN 0.412 nan 8.190 nan 0.000 0.460 9 F N 4.518 124.467 119.950 -0.002 0.000 2.427 9 F HA 0.752 5.279 4.527 -0.000 0.000 0.346 9 F C 0.230 175.992 175.800 -0.062 0.000 1.120 9 F CA -0.546 57.430 58.000 -0.041 0.000 1.033 9 F CB 1.128 40.114 39.000 -0.023 0.000 1.126 9 F HN 0.532 nan 8.300 nan 0.000 0.462 10 A N 4.320 126.562 122.820 -0.963 0.000 2.330 10 A HA 0.895 5.215 4.320 -0.000 0.000 0.313 10 A C -0.360 176.632 177.584 -0.987 0.000 1.124 10 A CA 0.029 51.509 52.037 -0.929 0.000 0.774 10 A CB 0.785 19.108 19.000 -1.127 0.000 1.198 10 A HN 1.422 nan 8.150 nan 0.000 0.465 11 G N 0.022 108.560 108.800 -0.436 0.000 2.340 11 G HA2 0.474 4.434 3.960 -0.000 0.000 0.298 11 G HA3 0.474 4.434 3.960 -0.000 0.000 0.298 11 G C -0.299 174.763 174.900 0.269 0.000 1.498 11 G CA 0.392 45.512 45.100 0.033 0.000 0.847 11 G HN 0.680 nan 8.290 nan 0.000 0.594 12 T N 0.452 115.178 114.554 0.286 0.000 3.321 12 T HA 0.425 4.775 4.350 -0.000 0.000 0.251 12 T C -1.969 172.853 174.700 0.204 0.000 0.999 12 T CA 0.770 63.013 62.100 0.239 0.000 1.186 12 T CB 0.561 69.556 68.868 0.212 0.000 1.163 12 T HN 0.533 nan 8.240 nan 0.000 0.399 13 P HA 0.304 nan 4.420 nan 0.000 0.306 13 P C 0.163 177.602 177.300 0.232 0.000 1.309 13 P CA -0.007 63.203 63.100 0.184 0.000 0.759 13 P CB 0.864 32.663 31.700 0.164 0.000 1.314 14 D N -0.905 119.630 120.400 0.225 0.000 2.149 14 D HA -0.253 4.387 4.640 -0.000 0.000 0.194 14 D C 1.661 178.173 176.300 0.353 0.000 1.001 14 D CA 1.441 55.596 54.000 0.258 0.000 0.849 14 D CB -0.683 40.276 40.800 0.266 0.000 0.939 14 D HN 0.231 nan 8.370 nan 0.000 0.449 15 F N 0.667 120.805 119.950 0.313 0.000 2.126 15 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 15 F C 2.174 178.172 175.800 0.330 0.000 1.096 15 F CA 1.656 59.829 58.000 0.288 0.000 1.255 15 F CB -0.601 38.581 39.000 0.303 0.000 0.997 15 F HN 0.061 nan 8.300 nan 0.000 0.479 16 A N 0.217 123.278 122.820 0.402 0.000 1.877 16 A HA -0.050 4.269 4.320 -0.000 0.000 0.216 16 A C 2.420 180.165 177.584 0.270 0.000 1.186 16 A CA 1.712 53.988 52.037 0.398 0.000 0.620 16 A CB -1.569 17.693 19.000 0.436 0.000 0.822 16 A HN 0.466 nan 8.150 nan 0.000 0.443 17 A N -0.245 122.676 122.820 0.169 0.000 1.940 17 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 17 A C 2.144 179.685 177.584 -0.071 0.000 1.176 17 A CA 1.583 53.635 52.037 0.025 0.000 0.631 17 A CB -0.456 18.579 19.000 0.059 0.000 0.814 17 A HN 0.415 nan 8.150 nan 0.000 0.446 18 R N -0.575 119.892 120.500 -0.054 0.000 2.120 18 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 18 R C 1.812 177.921 176.300 -0.319 0.000 1.123 18 R CA 1.889 57.872 56.100 -0.194 0.000 0.975 18 R CB -1.070 29.059 30.300 -0.285 0.000 0.866 18 R HN 0.775 nan 8.270 nan 0.000 0.446 19 H N 0.304 119.217 119.070 -0.260 0.000 2.363 19 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 19 H C 1.827 176.903 175.328 -0.420 0.000 1.074 19 H CA 1.099 56.995 56.048 -0.253 0.000 1.354 19 H CB -0.214 29.501 29.762 -0.079 0.000 1.397 19 H HN -0.003 nan 8.280 nan 0.000 0.516 20 L N 0.772 121.616 121.223 -0.631 0.000 2.046 20 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 20 L C 2.298 178.895 176.870 -0.455 0.000 1.077 20 L CA 1.808 56.114 54.840 -0.889 0.000 0.747 20 L CB -1.063 40.386 42.059 -1.017 0.000 0.896 20 L HN 0.245 nan 8.230 nan 0.000 0.432 21 A N -0.335 122.291 122.820 -0.323 0.000 1.908 21 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 21 A C 2.466 179.930 177.584 -0.201 0.000 1.181 21 A CA 2.082 53.982 52.037 -0.228 0.000 0.627 21 A CB -1.238 17.673 19.000 -0.148 0.000 0.818 21 A HN 0.599 nan 8.150 nan 0.000 0.445 22 A N -0.498 122.196 122.820 -0.211 0.000 1.933 22 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 22 A C 2.174 179.670 177.584 -0.146 0.000 1.175 22 A CA 1.448 53.386 52.037 -0.165 0.000 0.628 22 A CB -0.546 18.339 19.000 -0.192 0.000 0.814 22 A HN 0.476 nan 8.150 nan 0.000 0.444 23 L N -0.802 120.291 121.223 -0.217 0.000 2.056 23 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 23 L C 2.510 179.339 176.870 -0.069 0.000 1.078 23 L CA 0.932 55.628 54.840 -0.241 0.000 0.749 23 L CB -0.472 41.420 42.059 -0.278 0.000 0.901 23 L HN 0.363 nan 8.230 nan 0.000 0.433 24 L N -1.036 120.091 121.223 -0.160 0.000 2.093 24 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 24 L C 2.788 179.621 176.870 -0.061 0.000 1.085 24 L CA 1.353 56.090 54.840 -0.172 0.000 0.755 24 L CB -0.457 41.326 42.059 -0.459 0.000 0.904 24 L HN 0.251 nan 8.230 nan 0.000 0.435 25 S N -1.458 114.213 115.700 -0.048 0.000 2.436 25 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 25 S C 1.451 176.069 174.600 0.030 0.000 1.014 25 S CA 0.635 58.832 58.200 -0.005 0.000 0.950 25 S CB 0.116 63.301 63.200 -0.026 0.000 0.784 25 S HN 0.337 nan 8.310 nan 0.000 0.504 26 S N 0.819 116.571 115.700 0.086 0.000 2.337 26 S HA 0.302 4.772 4.470 -0.000 0.000 0.258 26 S C 1.204 175.826 174.600 0.037 0.000 1.178 26 S CA -0.293 57.966 58.200 0.099 0.000 1.023 26 S CB -0.029 63.297 63.200 0.210 0.000 1.136 26 S HN 0.461 nan 8.310 nan 0.000 0.458 27 E N 0.868 120.960 120.200 -0.180 0.000 2.097 27 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 27 E C 0.286 176.757 176.600 -0.216 0.000 1.000 27 E CA 1.238 57.437 56.400 -0.336 0.000 0.804 27 E CB -0.315 29.007 29.700 -0.629 0.000 0.740 27 E HN 0.456 nan 8.360 nan 0.000 0.454 28 H N 0.578 119.638 119.070 -0.018 0.000 2.690 28 H HA 0.093 4.649 4.556 -0.000 0.000 0.365 28 H C 0.011 175.336 175.328 -0.004 0.000 1.142 28 H CA 0.190 56.232 56.048 -0.010 0.000 1.417 28 H CB 0.546 30.300 29.762 -0.013 0.000 1.446 28 H HN 0.121 nan 8.280 nan 0.000 0.599 29 E N 2.991 123.257 120.200 0.109 0.000 1.986 29 E HA 0.106 4.456 4.350 -0.000 0.000 0.264 29 E C -0.568 176.088 176.600 0.092 0.000 1.023 29 E CA -0.659 55.786 56.400 0.075 0.000 0.834 29 E CB -0.096 29.634 29.700 0.050 0.000 1.111 29 E HN 0.309 nan 8.360 nan 0.000 0.417 30 I N 7.341 127.961 120.570 0.084 0.000 2.281 30 I HA 0.047 4.216 4.170 -0.000 0.000 0.293 30 I C 1.281 177.454 176.117 0.094 0.000 1.085 30 I CA -0.029 61.321 61.300 0.084 0.000 1.257 30 I CB 0.087 38.114 38.000 0.046 0.000 1.430 30 I HN 0.633 nan 8.210 nan 0.000 0.489 31 I N 2.390 123.024 120.570 0.107 0.000 3.226 31 I HA 0.480 4.650 4.170 -0.000 0.000 0.277 31 I C 0.759 176.975 176.117 0.165 0.000 1.243 31 I CA 0.252 61.622 61.300 0.116 0.000 1.459 31 I CB 0.265 38.324 38.000 0.099 0.000 1.093 31 I HN 0.489 nan 8.210 nan 0.000 0.453 32 A N 0.257 123.198 122.820 0.201 0.000 2.597 32 A HA 0.733 5.053 4.320 -0.000 0.000 0.292 32 A C -1.344 176.425 177.584 0.308 0.000 1.057 32 A CA -0.450 51.763 52.037 0.294 0.000 0.674 32 A CB 1.544 20.800 19.000 0.427 0.000 1.278 32 A HN -0.067 nan 8.150 nan 0.000 0.416 33 V N 1.190 121.298 119.914 0.323 0.000 2.604 33 V HA 0.564 4.684 4.120 -0.000 0.000 0.305 33 V C -1.519 174.777 176.094 0.337 0.000 1.043 33 V CA -0.416 62.080 62.300 0.327 0.000 0.888 33 V CB 1.651 33.615 31.823 0.236 0.000 0.995 33 V HN 0.762 nan 8.190 nan 0.000 0.429 34 Y N 2.358 122.713 120.300 0.092 0.000 2.352 34 Y HA 0.741 5.291 4.550 -0.000 0.000 0.339 34 Y C 0.484 176.395 175.900 0.019 0.000 0.992 34 Y CA -0.205 57.931 58.100 0.060 0.000 1.100 34 Y CB 2.212 40.628 38.460 -0.074 0.000 1.192 34 Y HN 0.682 nan 8.280 nan 0.000 0.458 35 T N 2.179 116.894 114.554 0.268 0.000 2.731 35 T HA 0.522 4.872 4.350 -0.000 0.000 0.300 35 T C -1.584 173.287 174.700 0.284 0.000 1.283 35 T CA -0.698 61.582 62.100 0.301 0.000 1.005 35 T CB 1.372 70.361 68.868 0.202 0.000 1.420 35 T HN 0.628 nan 8.240 nan 0.000 0.503 36 Q N 1.254 121.185 119.800 0.219 0.000 2.387 36 Q HA 0.572 4.912 4.340 -0.000 0.000 0.273 36 Q C -2.503 173.542 176.000 0.073 0.000 1.089 36 Q CA -2.136 53.736 55.803 0.116 0.000 0.824 36 Q CB 2.069 30.851 28.738 0.074 0.000 1.367 36 Q HN 0.406 nan 8.270 nan 0.000 0.443 37 P HA 0.078 nan 4.420 nan 0.000 0.274 37 P C -0.728 176.583 177.300 0.018 0.000 1.256 37 P CA -0.278 62.837 63.100 0.024 0.000 0.795 37 P CB 0.803 32.507 31.700 0.007 0.000 1.038 49 A N 3.001 125.830 122.820 0.016 0.000 2.548 49 A HA 0.541 4.860 4.320 -0.000 0.000 0.247 49 A C 1.021 178.627 177.584 0.037 0.000 1.067 49 A CA 0.140 52.192 52.037 0.025 0.000 0.757 49 A CB -0.209 18.803 19.000 0.021 0.000 0.996 49 A HN 1.235 nan 8.150 nan 0.000 0.504 50 S N 3.328 119.060 115.700 0.052 0.000 2.576 50 S HA 0.257 4.727 4.470 -0.000 0.000 0.272 50 S C -1.615 173.028 174.600 0.072 0.000 1.352 50 S CA -0.484 57.758 58.200 0.070 0.000 1.021 50 S CB 0.235 63.495 63.200 0.099 0.000 0.887 50 S HN 0.514 nan 8.310 nan 0.000 0.542 51 P HA -0.059 nan 4.420 nan 0.000 0.218 51 P C 1.579 178.926 177.300 0.079 0.000 1.148 51 P CA 0.565 63.711 63.100 0.075 0.000 0.822 51 P CB -0.223 31.530 31.700 0.088 0.000 0.784 52 V N 0.756 120.736 119.914 0.109 0.000 2.307 52 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 52 V C 2.691 178.843 176.094 0.097 0.000 1.045 52 V CA 1.997 64.369 62.300 0.121 0.000 1.024 52 V CB -1.056 30.903 31.823 0.227 0.000 0.651 52 V HN 0.137 nan 8.190 nan 0.000 0.449 53 K N -0.257 120.200 120.400 0.095 0.000 2.044 53 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 53 K C 2.153 178.784 176.600 0.053 0.000 1.049 53 K CA 2.232 58.560 56.287 0.068 0.000 0.927 53 K CB -0.385 32.147 32.500 0.053 0.000 0.713 53 K HN 0.500 nan 8.250 nan 0.000 0.443 54 T N 1.658 116.243 114.554 0.051 0.000 2.746 54 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 54 T C 1.646 176.381 174.700 0.058 0.000 1.039 54 T CA 1.224 63.350 62.100 0.044 0.000 1.142 54 T CB -0.201 68.690 68.868 0.039 0.000 0.866 54 T HN 0.129 nan 8.240 nan 0.000 0.444 55 L N 1.481 122.742 121.223 0.064 0.000 2.017 55 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 55 L C 2.669 179.623 176.870 0.140 0.000 1.073 55 L CA 1.866 56.761 54.840 0.091 0.000 0.745 55 L CB -1.257 40.812 42.059 0.018 0.000 0.894 55 L HN 0.238 nan 8.230 nan 0.000 0.432 56 A N -0.494 122.372 122.820 0.076 0.000 1.892 56 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 56 A C 2.282 179.925 177.584 0.098 0.000 1.188 56 A CA 2.270 54.355 52.037 0.081 0.000 0.631 56 A CB -1.029 18.012 19.000 0.069 0.000 0.822 56 A HN 0.501 nan 8.150 nan 0.000 0.447 57 L N -0.906 120.356 121.223 0.066 0.000 2.042 57 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 57 L C 2.648 179.538 176.870 0.033 0.000 1.076 57 L CA 1.838 56.701 54.840 0.038 0.000 0.749 57 L CB -0.569 41.501 42.059 0.018 0.000 0.893 57 L HN 0.608 nan 8.230 nan 0.000 0.432 58 E N -0.166 120.062 120.200 0.046 0.000 2.204 58 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 58 E C 1.073 177.558 176.600 -0.191 0.000 0.990 58 E CA 1.205 57.572 56.400 -0.054 0.000 0.821 58 E CB 0.109 29.781 29.700 -0.048 0.000 0.750 58 E HN 0.615 nan 8.360 nan 0.000 0.477 59 H N -0.334 118.733 119.070 -0.005 0.000 2.505 59 H HA 0.231 4.787 4.556 -0.000 0.000 0.286 59 H C -0.343 174.986 175.328 0.003 0.000 1.072 59 H CA 0.050 56.097 56.048 -0.002 0.000 1.141 59 H CB 0.415 30.175 29.762 -0.004 0.000 1.550 59 H HN 0.100 nan 8.280 nan 0.000 0.547 60 N N 0.055 118.796 118.700 0.069 0.000 2.721 60 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 60 N C -1.016 174.528 175.510 0.057 0.000 1.072 60 N CA 0.565 53.641 53.050 0.043 0.000 0.710 60 N CB -1.508 36.993 38.487 0.024 0.000 0.993 60 N HN 0.139 nan 8.380 nan 0.000 0.547 61 V N 0.770 120.728 119.914 0.074 0.000 2.432 61 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 61 V C -1.680 174.440 176.094 0.043 0.000 1.043 61 V CA -1.401 60.943 62.300 0.073 0.000 0.925 61 V CB 1.409 33.283 31.823 0.085 0.000 0.985 61 V HN -0.011 nan 8.190 nan 0.000 0.466 62 P HA 0.089 nan 4.420 nan 0.000 0.264 62 P C -0.725 176.532 177.300 -0.071 0.000 1.183 62 P CA 0.188 63.259 63.100 -0.049 0.000 0.763 62 P CB 0.421 32.125 31.700 0.008 0.000 0.807 63 V N 4.878 124.657 119.914 -0.225 0.000 2.459 63 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 63 V C -0.546 175.278 176.094 -0.449 0.000 1.029 63 V CA -0.406 61.783 62.300 -0.184 0.000 0.874 63 V CB 0.799 32.568 31.823 -0.091 0.000 0.985 63 V HN 0.397 nan 8.190 nan 0.000 0.438 64 Y N 2.712 122.836 120.300 -0.295 0.000 2.393 64 Y HA 0.559 5.109 4.550 -0.000 0.000 0.341 64 Y C 0.489 176.175 175.900 -0.358 0.000 0.988 64 Y CA -0.646 57.175 58.100 -0.466 0.000 1.078 64 Y CB 2.062 39.898 38.460 -1.041 0.000 1.203 64 Y HN 0.534 nan 8.280 nan 0.000 0.453 65 Q N 3.826 123.584 119.800 -0.070 0.000 2.928 65 Q HA 0.255 4.595 4.340 -0.000 0.000 0.353 65 Q C -2.623 173.369 176.000 -0.013 0.000 0.870 65 Q CA -1.815 53.985 55.803 -0.005 0.000 0.963 65 Q CB 0.917 29.653 28.738 -0.004 0.000 1.419 65 Q HN 0.424 nan 8.270 nan 0.000 0.396 66 P HA 0.044 nan 4.420 nan 0.000 0.272 66 P C 0.275 177.499 177.300 -0.127 0.000 1.230 66 P CA -0.050 62.990 63.100 -0.099 0.000 0.788 66 P CB 1.367 32.936 31.700 -0.219 0.000 0.949 67 E N 0.852 120.973 120.200 -0.131 0.000 2.170 67 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 67 E C 0.431 176.928 176.600 -0.171 0.000 0.981 67 E CA 1.088 57.416 56.400 -0.121 0.000 0.830 67 E CB -0.069 29.582 29.700 -0.081 0.000 0.775 67 E HN 0.650 nan 8.360 nan 0.000 0.470 68 N N -1.725 116.838 118.700 -0.228 0.000 3.261 68 N HA 0.091 4.831 4.740 -0.000 0.000 0.248 68 N C -0.921 174.381 175.510 -0.347 0.000 1.498 68 N CA -0.671 52.234 53.050 -0.242 0.000 0.884 68 N CB -0.252 38.178 38.487 -0.095 0.000 1.428 68 N HN -0.218 nan 8.380 nan 0.000 0.517 69 F N 0.176 120.142 119.950 0.026 0.000 2.668 69 F HA 0.468 4.996 4.527 0.000 0.000 0.297 69 F C 1.571 177.382 175.800 0.018 0.000 1.124 69 F CA -0.414 57.606 58.000 0.033 0.000 1.353 69 F CB 0.135 39.151 39.000 0.027 0.000 0.992 69 F HN 0.424 nan 8.300 nan 0.000 0.524 70 K N 0.187 120.651 120.400 0.106 0.000 2.057 70 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 70 K C 1.307 177.948 176.600 0.068 0.000 1.050 70 K CA 1.024 57.354 56.287 0.073 0.000 0.935 70 K CB -0.196 32.324 32.500 0.033 0.000 0.715 70 K HN 0.287 nan 8.250 nan 0.000 0.439 71 S N 1.247 116.981 115.700 0.057 0.000 2.572 71 S HA -0.001 4.469 4.470 -0.000 0.000 0.279 71 S C 0.546 175.191 174.600 0.075 0.000 1.341 71 S CA -0.655 57.576 58.200 0.052 0.000 1.043 71 S CB 1.029 64.251 63.200 0.036 0.000 0.887 71 S HN 0.039 nan 8.310 nan 0.000 0.516 72 D N 1.863 122.298 120.400 0.058 0.000 2.144 72 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 72 D C 1.744 178.086 176.300 0.069 0.000 0.978 72 D CA 1.407 55.442 54.000 0.058 0.000 0.833 72 D CB -0.318 40.506 40.800 0.040 0.000 0.961 72 D HN 0.753 nan 8.370 nan 0.000 0.470 73 E N 0.536 120.774 120.200 0.063 0.000 2.097 73 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 73 E C 2.170 178.830 176.600 0.099 0.000 1.000 73 E CA 1.593 58.034 56.400 0.068 0.000 0.804 73 E CB -0.347 29.386 29.700 0.054 0.000 0.740 73 E HN 0.285 nan 8.360 nan 0.000 0.454 74 S N 0.370 116.142 115.700 0.121 0.000 2.383 74 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 74 S C 1.775 176.562 174.600 0.311 0.000 1.026 74 S CA 1.044 59.360 58.200 0.194 0.000 0.981 74 S CB -0.128 63.153 63.200 0.135 0.000 0.818 74 S HN 0.118 nan 8.310 nan 0.000 0.472 75 K N 0.446 120.989 120.400 0.238 0.000 2.103 75 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 75 K C 2.512 179.159 176.600 0.077 0.000 1.052 75 K CA 1.301 57.677 56.287 0.149 0.000 0.945 75 K CB -0.204 32.347 32.500 0.084 0.000 0.722 75 K HN 0.302 nan 8.250 nan 0.000 0.443 76 Q N 1.417 121.263 119.800 0.076 0.000 2.187 76 Q HA -0.134 4.205 4.340 -0.000 0.000 0.199 76 Q C 1.945 177.974 176.000 0.049 0.000 0.957 76 Q CA 1.412 57.243 55.803 0.048 0.000 0.857 76 Q CB 0.030 28.794 28.738 0.044 0.000 0.929 76 Q HN 0.312 nan 8.270 nan 0.000 0.453 77 Q N -0.674 119.170 119.800 0.072 0.000 2.084 77 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 77 Q C 1.848 177.848 176.000 0.000 0.000 0.978 77 Q CA 1.484 57.317 55.803 0.049 0.000 0.844 77 Q CB -0.183 28.602 28.738 0.078 0.000 0.898 77 Q HN 0.443 nan 8.270 nan 0.000 0.426 78 L N 0.598 121.855 121.223 0.058 0.000 2.056 78 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 78 L C 2.244 179.086 176.870 -0.046 0.000 1.078 78 L CA 2.186 57.025 54.840 -0.002 0.000 0.749 78 L CB -0.869 41.154 42.059 -0.059 0.000 0.901 78 L HN 0.250 nan 8.230 nan 0.000 0.433 79 A N -0.405 122.398 122.820 -0.029 0.000 1.972 79 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 79 A C 2.338 179.914 177.584 -0.014 0.000 1.169 79 A CA 1.560 53.579 52.037 -0.030 0.000 0.635 79 A CB -1.100 17.888 19.000 -0.020 0.000 0.810 79 A HN 0.567 nan 8.150 nan 0.000 0.446 80 A N -0.686 122.134 122.820 0.001 0.000 2.209 80 A HA 0.225 4.545 4.320 -0.000 0.000 0.212 80 A C 1.845 179.440 177.584 0.019 0.000 1.158 80 A CA 0.782 52.828 52.037 0.015 0.000 0.742 80 A CB -0.478 18.541 19.000 0.031 0.000 0.790 80 A HN 0.479 nan 8.150 nan 0.000 0.472 81 L N -1.165 120.062 121.223 0.006 0.000 2.418 81 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 81 L C 0.101 176.982 176.870 0.018 0.000 1.125 81 L CA -0.014 54.839 54.840 0.022 0.000 0.835 81 L CB -0.493 41.575 42.059 0.015 0.000 0.953 81 L HN 0.368 nan 8.230 nan 0.000 0.454 82 N N 0.566 119.267 118.700 0.001 0.000 2.714 82 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 82 N C 0.042 175.550 175.510 -0.002 0.000 1.024 82 N CA 0.892 53.941 53.050 -0.001 0.000 0.726 82 N CB -0.954 37.538 38.487 0.008 0.000 0.908 82 N HN 0.365 nan 8.380 nan 0.000 0.542 83 A N -0.143 122.667 122.820 -0.016 0.000 2.388 83 A HA 0.265 4.585 4.320 -0.000 0.000 0.257 83 A C 1.181 178.753 177.584 -0.020 0.000 1.095 83 A CA -0.227 51.801 52.037 -0.016 0.000 0.791 83 A CB 0.505 19.480 19.000 -0.041 0.000 1.029 83 A HN 0.189 nan 8.150 nan 0.000 0.489 84 D N 0.045 120.441 120.400 -0.007 0.000 2.194 84 D HA 0.128 4.768 4.640 -0.000 0.000 0.204 84 D C 0.366 176.656 176.300 -0.017 0.000 0.964 84 D CA 1.296 55.291 54.000 -0.008 0.000 0.846 84 D CB 0.022 40.826 40.800 0.007 0.000 0.962 84 D HN 0.398 nan 8.370 nan 0.000 0.490 88 V N 5.097 124.823 119.914 -0.314 0.000 2.444 88 V HA 0.747 4.867 4.120 -0.000 0.000 0.294 88 V C -0.601 175.342 176.094 -0.252 0.000 1.022 88 V CA -0.603 61.481 62.300 -0.360 0.000 0.850 88 V CB 1.980 33.704 31.823 -0.165 0.000 0.992 88 V HN 0.618 nan 8.190 nan 0.000 0.426 89 V N 3.506 123.243 119.914 -0.294 0.000 2.524 89 V HA 0.712 4.832 4.120 -0.000 0.000 0.297 89 V C 0.389 176.539 176.094 0.094 0.000 1.035 89 V CA -0.270 61.986 62.300 -0.075 0.000 0.867 89 V CB 1.497 33.231 31.823 -0.148 0.000 1.004 89 V HN 1.357 nan 8.190 nan 0.000 0.426 90 A N 4.219 127.147 122.820 0.180 0.000 2.519 90 A HA -0.230 4.090 4.320 -0.000 0.000 0.297 90 A C -0.653 177.070 177.584 0.232 0.000 1.472 90 A CA 0.983 53.146 52.037 0.210 0.000 0.739 90 A CB -1.706 17.470 19.000 0.294 0.000 1.096 90 A HN 1.582 nan 8.150 nan 0.000 0.414 91 Y N -0.286 120.039 120.300 0.040 0.000 2.350 91 Y HA 0.539 5.089 4.550 -0.000 0.000 0.338 91 Y C 1.019 176.944 175.900 0.042 0.000 0.961 91 Y CA -0.701 57.420 58.100 0.034 0.000 1.100 91 Y CB 1.364 39.822 38.460 -0.002 0.000 1.179 91 Y HN 0.408 nan 8.280 nan 0.000 0.454 92 G N 4.772 113.440 108.800 -0.220 0.000 2.712 92 G HA2 0.008 3.968 3.960 -0.000 0.000 0.212 92 G HA3 0.008 3.968 3.960 -0.000 0.000 0.212 92 G C -0.046 174.693 174.900 -0.268 0.000 1.142 92 G CA -0.026 44.958 45.100 -0.193 0.000 0.789 92 G HN 0.402 nan 8.290 nan 0.000 0.535 93 L N 0.655 121.558 121.223 -0.533 0.000 2.380 93 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 93 L C 0.454 177.294 176.870 -0.050 0.000 1.138 93 L CA -0.328 54.336 54.840 -0.294 0.000 0.832 93 L CB 1.464 43.319 42.059 -0.340 0.000 1.124 93 L HN 0.064 nan 8.230 nan 0.000 0.454 94 L N 4.533 125.761 121.223 0.009 0.000 2.453 94 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 94 L C -0.752 176.194 176.870 0.125 0.000 1.182 94 L CA 0.000 54.872 54.840 0.053 0.000 0.858 94 L CB 0.210 42.289 42.059 0.034 0.000 1.120 94 L HN 0.443 nan 8.230 nan 0.000 0.474 95 L N 7.738 129.007 121.223 0.077 0.000 2.277 95 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 95 L C -1.986 174.873 176.870 -0.019 0.000 1.028 95 L CA -1.971 52.880 54.840 0.019 0.000 0.835 95 L CB 1.029 43.066 42.059 -0.038 0.000 1.215 95 L HN 0.535 nan 8.230 nan 0.000 0.425 96 P HA 0.069 nan 4.420 nan 0.000 0.274 96 P C 0.418 177.682 177.300 -0.060 0.000 1.256 96 P CA -0.538 62.549 63.100 -0.023 0.000 0.795 96 P CB 1.319 33.020 31.700 0.001 0.000 1.038 97 K N 0.362 120.736 120.400 -0.043 0.000 2.059 97 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 97 K C 1.768 178.327 176.600 -0.069 0.000 1.050 97 K CA 1.707 57.964 56.287 -0.050 0.000 0.927 97 K CB -0.619 31.861 32.500 -0.033 0.000 0.714 97 K HN 0.137 nan 8.250 nan 0.000 0.447 98 V N 0.249 120.123 119.914 -0.067 0.000 2.407 98 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 98 V C 2.015 178.034 176.094 -0.125 0.000 1.055 98 V CA 1.673 63.928 62.300 -0.075 0.000 1.049 98 V CB 0.093 31.886 31.823 -0.051 0.000 0.662 98 V HN 0.224 nan 8.190 nan 0.000 0.455 99 V N -0.071 119.732 119.914 -0.184 0.000 2.307 99 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 99 V C 2.396 178.330 176.094 -0.266 0.000 1.045 99 V CA 2.200 64.305 62.300 -0.325 0.000 1.024 99 V CB -0.506 30.976 31.823 -0.569 0.000 0.651 99 V HN 0.503 nan 8.190 nan 0.000 0.449 100 L N 0.043 121.149 121.223 -0.193 0.000 2.081 100 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 100 L C 1.874 178.672 176.870 -0.121 0.000 1.080 100 L CA 1.592 56.346 54.840 -0.143 0.000 0.754 100 L CB -0.592 41.410 42.059 -0.095 0.000 0.893 100 L HN 0.384 nan 8.230 nan 0.000 0.433 101 D N -1.711 118.624 120.400 -0.109 0.000 2.339 101 D HA -0.026 4.614 4.640 -0.000 0.000 0.217 101 D C 1.971 178.217 176.300 -0.090 0.000 1.050 101 D CA 0.419 54.368 54.000 -0.084 0.000 0.856 101 D CB 0.301 41.062 40.800 -0.064 0.000 0.922 101 D HN 0.198 nan 8.370 nan 0.000 0.518 102 T N 1.242 115.723 114.554 -0.122 0.000 2.701 102 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 102 T C -1.712 172.930 174.700 -0.098 0.000 1.040 102 T CA 0.483 62.513 62.100 -0.116 0.000 1.147 102 T CB -0.823 67.952 68.868 -0.155 0.000 0.865 102 T HN 0.199 nan 8.240 nan 0.000 0.426 103 P HA 0.232 nan 4.420 nan 0.000 0.271 103 P C 0.398 177.662 177.300 -0.059 0.000 1.218 103 P CA -0.117 62.933 63.100 -0.083 0.000 0.780 103 P CB 0.660 32.303 31.700 -0.095 0.000 0.901 104 K N 1.142 121.517 120.400 -0.042 0.000 2.074 104 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 104 K C 1.190 177.772 176.600 -0.030 0.000 1.048 104 K CA 1.456 57.725 56.287 -0.031 0.000 0.926 104 K CB -0.394 32.095 32.500 -0.019 0.000 0.713 104 K HN 0.425 nan 8.250 nan 0.000 0.444 105 L N 0.065 121.270 121.223 -0.030 0.000 2.700 105 L HA 0.196 4.536 4.340 -0.000 0.000 0.234 105 L C 0.854 177.701 176.870 -0.038 0.000 1.156 105 L CA -0.248 54.576 54.840 -0.027 0.000 0.946 105 L CB -0.032 42.017 42.059 -0.017 0.000 1.216 105 L HN 0.358 nan 8.230 nan 0.000 0.493 106 G N -0.235 108.533 108.800 -0.053 0.000 2.584 106 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.229 106 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.229 106 G C -0.586 174.267 174.900 -0.078 0.000 1.320 106 G CA -0.407 44.654 45.100 -0.066 0.000 0.891 106 G HN 0.157 nan 8.290 nan 0.000 0.573 107 C N -0.282 118.970 119.300 -0.080 0.000 2.396 107 C HA 0.750 5.210 4.460 -0.000 0.000 0.321 107 C C 0.562 175.513 174.990 -0.064 0.000 1.233 107 C CA -0.436 58.527 59.018 -0.092 0.000 1.440 107 C CB 0.340 28.012 27.740 -0.112 0.000 2.110 107 C HN 0.648 nan 8.230 nan 0.000 0.473 108 I N 3.578 124.111 120.570 -0.061 0.000 2.493 108 I HA 0.423 4.593 4.170 -0.000 0.000 0.298 108 I C -0.127 175.964 176.117 -0.043 0.000 0.998 108 I CA -0.106 61.171 61.300 -0.038 0.000 1.137 108 I CB 1.319 39.305 38.000 -0.022 0.000 1.310 108 I HN 0.699 nan 8.210 nan 0.000 0.445 109 N N 4.427 123.117 118.700 -0.016 0.000 2.272 109 N HA 0.480 5.220 4.740 -0.000 0.000 0.305 109 N C -1.662 173.866 175.510 0.029 0.000 1.103 109 N CA -0.438 52.612 53.050 -0.001 0.000 0.791 109 N CB 2.472 40.978 38.487 0.033 0.000 1.356 109 N HN 0.219 nan 8.380 nan 0.000 0.486 110 V N 2.598 122.521 119.914 0.016 0.000 2.347 110 V HA 0.227 4.347 4.120 -0.000 0.000 0.280 110 V C -0.521 175.680 176.094 0.178 0.000 1.021 110 V CA -0.576 61.760 62.300 0.061 0.000 0.847 110 V CB 0.401 32.166 31.823 -0.096 0.000 0.990 110 V HN 0.677 nan 8.190 nan 0.000 0.444 111 H N 3.121 122.256 119.070 0.108 0.000 2.466 111 H HA 0.573 5.129 4.556 -0.000 0.000 0.338 111 H C 0.833 176.238 175.328 0.129 0.000 1.091 111 H CA -0.130 55.983 56.048 0.108 0.000 1.207 111 H CB 1.903 31.707 29.762 0.071 0.000 1.466 111 H HN 0.677 nan 8.280 nan 0.000 0.493 112 G N 3.640 112.188 108.800 -0.421 0.000 3.471 112 G HA2 0.301 4.261 3.960 -0.000 0.000 0.254 112 G HA3 0.301 4.261 3.960 -0.000 0.000 0.254 112 G C -0.563 174.261 174.900 -0.127 0.000 1.199 112 G CA 0.412 45.387 45.100 -0.208 0.000 1.683 112 G HN 0.665 nan 8.290 nan 0.000 0.625 113 S N -0.983 114.753 115.700 0.059 0.000 2.671 113 S HA 0.572 5.042 4.470 -0.000 0.000 0.277 113 S C -0.602 174.130 174.600 0.220 0.000 1.165 113 S CA -0.947 57.386 58.200 0.221 0.000 0.822 113 S CB 1.236 64.672 63.200 0.394 0.000 1.150 113 S HN 0.062 nan 8.310 nan 0.000 0.479 114 I N 2.158 122.841 120.570 0.189 0.000 2.260 114 I HA 0.225 4.395 4.170 -0.000 0.000 0.297 114 I C -0.213 175.950 176.117 0.077 0.000 1.143 114 I CA -0.401 60.969 61.300 0.116 0.000 1.271 114 I CB -0.105 37.945 38.000 0.084 0.000 1.461 114 I HN 0.442 nan 8.210 nan 0.000 0.530 115 L N 8.264 129.533 121.223 0.077 0.000 2.483 115 L HA 0.083 4.423 4.340 -0.000 0.000 0.276 115 L C -0.878 175.967 176.870 -0.041 0.000 1.213 115 L CA -0.856 53.983 54.840 -0.001 0.000 0.843 115 L CB 0.308 42.352 42.059 -0.024 0.000 1.107 115 L HN 0.434 nan 8.230 nan 0.000 0.487 116 P HA 0.017 nan 4.420 nan 0.000 0.257 116 P C 0.119 177.286 177.300 -0.221 0.000 1.281 116 P CA 0.130 63.143 63.100 -0.146 0.000 0.826 116 P CB 0.206 31.821 31.700 -0.142 0.000 1.237 117 R N -0.055 120.310 120.500 -0.224 0.000 2.539 117 R HA 0.118 4.458 4.340 -0.000 0.000 0.275 117 R C -0.287 175.871 176.300 -0.236 0.000 1.077 117 R CA -0.053 55.794 56.100 -0.423 0.000 1.097 117 R CB -0.097 29.898 30.300 -0.509 0.000 1.018 117 R HN 0.005 nan 8.270 nan 0.000 0.483 118 W N 1.613 122.874 121.300 -0.064 0.000 5.563 118 W HA -0.274 4.386 4.660 -0.000 0.000 0.396 118 W C -0.163 176.389 176.519 0.056 0.000 1.519 118 W CA -0.126 57.216 57.345 -0.006 0.000 0.953 118 W CB -1.322 28.176 29.460 0.063 0.000 2.691 118 W HN 0.549 nan 8.180 nan 0.000 1.444 119 R N 1.072 121.554 120.500 -0.029 0.000 2.756 119 R HA 0.389 4.729 4.340 -0.000 0.000 0.264 119 R C 1.148 177.559 176.300 0.185 0.000 1.026 119 R CA 1.118 57.152 56.100 -0.108 0.000 1.121 119 R CB 0.225 30.294 30.300 -0.384 0.000 0.999 119 R HN 0.374 nan 8.270 nan 0.000 0.449 120 G N 0.150 109.095 108.800 0.241 0.000 2.482 120 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 120 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 120 G C 0.277 175.333 174.900 0.259 0.000 1.271 120 G CA -0.102 45.168 45.100 0.283 0.000 0.944 120 G HN 0.638 nan 8.290 nan 0.000 0.568 121 A N -0.870 122.046 122.820 0.161 0.000 1.984 121 A HA 0.665 4.985 4.320 -0.000 0.000 0.214 121 A C 1.907 179.498 177.584 0.012 0.000 1.173 121 A CA 2.216 54.301 52.037 0.079 0.000 0.673 121 A CB -0.184 18.847 19.000 0.052 0.000 0.830 121 A HN 2.431 nan 8.150 nan 0.000 0.453 122 A N -0.248 122.571 122.820 -0.003 0.000 3.113 122 A HA 0.529 4.849 4.320 -0.000 0.000 0.307 122 A C -1.451 176.040 177.584 -0.154 0.000 1.025 122 A CA -0.701 51.286 52.037 -0.084 0.000 1.012 122 A CB 0.301 19.243 19.000 -0.096 0.000 1.085 122 A HN 0.270 nan 8.150 nan 0.000 0.519 123 P HA -0.115 nan 4.420 nan 0.000 0.217 123 P C 1.609 178.749 177.300 -0.267 0.000 1.151 123 P CA 0.830 63.841 63.100 -0.149 0.000 0.828 123 P CB 0.172 31.852 31.700 -0.032 0.000 0.788 124 I N -0.166 120.294 120.570 -0.184 0.000 2.142 124 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 124 I C 2.647 178.675 176.117 -0.149 0.000 1.078 124 I CA 1.714 62.936 61.300 -0.130 0.000 1.343 124 I CB -0.859 37.105 38.000 -0.061 0.000 1.046 124 I HN -0.085 nan 8.210 nan 0.000 0.405 125 Q N 0.256 119.973 119.800 -0.140 0.000 2.084 125 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 125 Q C 2.298 178.199 176.000 -0.165 0.000 0.978 125 Q CA 1.240 56.989 55.803 -0.090 0.000 0.844 125 Q CB -0.203 28.516 28.738 -0.032 0.000 0.898 125 Q HN 0.274 nan 8.270 nan 0.000 0.426 126 R N 0.195 120.440 120.500 -0.425 0.000 2.115 126 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 126 R C 2.424 178.281 176.300 -0.738 0.000 1.100 126 R CA 1.384 57.080 56.100 -0.673 0.000 0.980 126 R CB -0.875 28.675 30.300 -1.250 0.000 0.875 126 R HN 0.472 nan 8.270 nan 0.000 0.445 127 S N 0.668 115.889 115.700 -0.797 0.000 2.383 127 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 127 S C 2.154 176.748 174.600 -0.010 0.000 1.030 127 S CA 1.057 59.110 58.200 -0.245 0.000 1.002 127 S CB -0.450 62.723 63.200 -0.045 0.000 0.829 127 S HN 0.224 nan 8.310 nan 0.000 0.467 128 I N -0.256 120.288 120.570 -0.044 0.000 2.233 128 I HA -0.043 4.127 4.170 -0.000 0.000 0.243 128 I C 2.454 178.581 176.117 0.015 0.000 1.093 128 I CA 1.375 62.672 61.300 -0.004 0.000 1.380 128 I CB -0.446 37.544 38.000 -0.017 0.000 1.067 128 I HN 0.452 nan 8.210 nan 0.000 0.413 129 W N 2.138 123.324 121.300 -0.191 0.000 2.338 129 W HA -0.253 4.407 4.660 -0.000 0.000 0.304 129 W C 2.322 178.790 176.519 -0.084 0.000 1.212 129 W CA 1.850 59.073 57.345 -0.204 0.000 1.264 129 W CB -0.054 29.313 29.460 -0.155 0.000 1.142 129 W HN 0.074 nan 8.180 nan 0.000 0.512 130 A N 0.122 122.977 122.820 0.059 0.000 2.208 130 A HA 0.320 4.640 4.320 -0.000 0.000 0.209 130 A C 1.755 179.314 177.584 -0.041 0.000 1.161 130 A CA 1.077 53.070 52.037 -0.073 0.000 0.782 130 A CB -1.184 18.066 19.000 0.417 0.000 0.816 130 A HN 0.999 nan 8.150 nan 0.000 0.477 131 G N 0.305 109.093 108.800 -0.021 0.000 2.198 131 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 131 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 131 G C -0.533 174.396 174.900 0.049 0.000 1.042 131 G CA 0.158 45.253 45.100 -0.009 0.000 0.791 131 G HN 0.462 nan 8.290 nan 0.000 0.502 132 D N 0.061 120.532 120.400 0.118 0.000 2.449 132 D HA 0.358 4.998 4.640 -0.000 0.000 0.236 132 D C 1.839 178.190 176.300 0.084 0.000 1.149 132 D CA 0.651 54.733 54.000 0.137 0.000 0.878 132 D CB 1.022 41.968 40.800 0.243 0.000 1.198 132 D HN 0.395 nan 8.370 nan 0.000 0.446 133 S N 0.631 116.371 115.700 0.068 0.000 2.470 133 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 133 S C 0.511 175.142 174.600 0.052 0.000 1.006 133 S CA 0.236 58.465 58.200 0.047 0.000 0.934 133 S CB -0.148 63.073 63.200 0.034 0.000 0.778 133 S HN 0.666 nan 8.310 nan 0.000 0.517 134 E N -1.366 118.876 120.200 0.070 0.000 2.449 134 E HA 0.701 5.051 4.350 -0.000 0.000 0.278 134 E C -0.704 175.957 176.600 0.102 0.000 0.992 134 E CA -1.031 55.412 56.400 0.071 0.000 0.807 134 E CB 1.412 31.147 29.700 0.057 0.000 1.350 134 E HN -0.016 nan 8.360 nan 0.000 0.462 135 T N -1.229 113.381 114.554 0.094 0.000 2.598 135 T HA 0.823 5.173 4.350 -0.000 0.000 0.289 135 T C -0.793 173.964 174.700 0.095 0.000 1.056 135 T CA 0.010 62.181 62.100 0.119 0.000 1.088 135 T CB 1.355 70.299 68.868 0.127 0.000 1.519 135 T HN 1.118 nan 8.240 nan 0.000 0.488 136 G N -0.319 108.541 108.800 0.100 0.000 2.336 136 G HA2 0.474 4.434 3.960 -0.000 0.000 0.286 136 G HA3 0.474 4.434 3.960 -0.000 0.000 0.286 136 G C -1.390 173.572 174.900 0.105 0.000 1.269 136 G CA 0.163 45.318 45.100 0.091 0.000 0.873 136 G HN 1.594 nan 8.290 nan 0.000 0.494 137 V N -2.395 117.585 119.914 0.109 0.000 2.680 137 V HA 0.936 5.056 4.120 -0.000 0.000 0.309 137 V C -0.341 175.828 176.094 0.125 0.000 1.052 137 V CA -0.546 61.835 62.300 0.135 0.000 0.908 137 V CB 1.497 33.416 31.823 0.160 0.000 1.001 137 V HN 0.988 nan 8.190 nan 0.000 0.431 138 T N 5.953 120.597 114.554 0.151 0.000 2.807 138 T HA 0.689 5.039 4.350 -0.000 0.000 0.279 138 T C -0.168 174.603 174.700 0.118 0.000 0.993 138 T CA -0.346 61.829 62.100 0.124 0.000 0.970 138 T CB 1.316 70.258 68.868 0.124 0.000 0.950 138 T HN 0.604 nan 8.240 nan 0.000 0.441 144 V N 1.231 121.136 119.914 -0.015 0.000 2.585 144 V HA 0.603 4.723 4.120 -0.000 0.000 0.296 144 V C 1.194 177.288 176.094 0.001 0.000 1.035 144 V CA 1.433 63.728 62.300 -0.008 0.000 1.084 144 V CB 0.003 31.820 31.823 -0.009 0.000 0.953 144 V HN 0.923 nan 8.190 nan 0.000 0.483 145 G N 3.884 112.689 108.800 0.008 0.000 2.440 145 G HA2 0.062 4.022 3.960 -0.000 0.000 0.684 145 G HA3 0.062 4.022 3.960 -0.000 0.000 0.684 145 G C -1.266 173.653 174.900 0.032 0.000 1.309 145 G CA -0.796 44.316 45.100 0.021 0.000 0.931 145 G HN 0.914 nan 8.290 nan 0.000 0.612 146 L N 1.459 122.719 121.223 0.061 0.000 2.363 146 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 146 L C 0.539 177.450 176.870 0.068 0.000 1.106 146 L CA 0.515 55.407 54.840 0.086 0.000 0.859 146 L CB -0.270 41.874 42.059 0.141 0.000 1.223 146 L HN 0.658 nan 8.230 nan 0.000 0.446 147 D N 2.238 122.635 120.400 -0.005 0.000 2.689 147 D HA -0.205 4.435 4.640 -0.000 0.000 0.237 147 D C 1.014 177.258 176.300 -0.093 0.000 1.148 147 D CA 1.308 55.244 54.000 -0.107 0.000 0.656 147 D CB -0.961 39.681 40.800 -0.262 0.000 1.050 147 D HN 0.829 nan 8.370 nan 0.000 0.426 148 T N -3.862 110.667 114.554 -0.041 0.000 3.023 148 T HA 0.351 4.701 4.350 -0.000 0.000 0.253 148 T C 1.176 175.855 174.700 -0.035 0.000 1.038 148 T CA 0.193 62.275 62.100 -0.031 0.000 0.962 148 T CB 0.768 69.636 68.868 -0.000 0.000 1.018 148 T HN 0.314 nan 8.240 nan 0.000 0.521 149 G N 1.206 109.984 108.800 -0.037 0.000 2.606 149 G HA2 0.408 4.368 3.960 -0.000 0.000 0.252 149 G HA3 0.408 4.368 3.960 -0.000 0.000 0.252 149 G C -0.465 174.418 174.900 -0.028 0.000 1.206 149 G CA -0.504 44.579 45.100 -0.029 0.000 0.861 149 G HN 0.191 nan 8.290 nan 0.000 0.561 153 K N 1.094 121.509 120.400 0.025 0.000 2.557 153 K HA 0.642 4.962 4.320 -0.000 0.000 0.257 153 K C -1.943 174.680 176.600 0.040 0.000 0.933 153 K CA -0.454 55.850 56.287 0.030 0.000 0.820 153 K CB 2.422 34.941 32.500 0.031 0.000 1.330 153 K HN 0.012 nan 8.250 nan 0.000 0.432 154 I N 2.688 123.281 120.570 0.038 0.000 2.465 154 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 154 I C -0.683 175.460 176.117 0.045 0.000 1.014 154 I CA -0.933 60.395 61.300 0.047 0.000 1.093 154 I CB 2.079 40.104 38.000 0.042 0.000 1.267 154 I HN 0.700 nan 8.210 nan 0.000 0.431 155 A N 4.029 126.881 122.820 0.054 0.000 2.343 155 A HA 0.823 5.143 4.320 -0.000 0.000 0.316 155 A C -0.217 177.398 177.584 0.052 0.000 1.104 155 A CA -0.494 51.571 52.037 0.046 0.000 0.768 155 A CB 1.317 20.343 19.000 0.044 0.000 1.213 155 A HN 0.715 nan 8.150 nan 0.000 0.456 156 T N -0.166 114.414 114.554 0.044 0.000 2.942 156 T HA 0.820 5.170 4.350 -0.000 0.000 0.289 156 T C -0.601 174.124 174.700 0.042 0.000 1.044 156 T CA -0.661 61.468 62.100 0.048 0.000 1.023 156 T CB 1.203 70.098 68.868 0.045 0.000 1.123 156 T HN 1.542 nan 8.240 nan 0.000 0.512 157 L N -2.240 119.010 121.223 0.046 0.000 2.518 157 L HA 0.813 5.153 4.340 -0.000 0.000 0.257 157 L C -3.249 173.646 176.870 0.042 0.000 0.980 157 L CA -2.813 52.050 54.840 0.039 0.000 0.837 157 L CB 0.038 42.119 42.059 0.036 0.000 1.410 157 L HN 0.401 nan 8.230 nan 0.000 0.410 158 P HA 0.366 nan 4.420 nan 0.000 0.275 158 P C -0.418 176.904 177.300 0.036 0.000 1.228 158 P CA 0.068 63.189 63.100 0.035 0.000 0.786 158 P CB 0.831 32.547 31.700 0.027 0.000 0.927 159 I N 2.307 122.900 120.570 0.038 0.000 2.337 159 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 159 I C 1.081 177.213 176.117 0.025 0.000 1.046 159 I CA -0.215 61.106 61.300 0.034 0.000 1.324 159 I CB 0.154 38.177 38.000 0.037 0.000 1.409 159 I HN 0.250 nan 8.210 nan 0.000 0.494 160 E N 3.952 124.165 120.200 0.022 0.000 2.349 160 E HA 0.246 4.596 4.350 -0.000 0.000 0.265 160 E C 0.901 177.508 176.600 0.011 0.000 1.064 160 E CA -0.307 56.103 56.400 0.018 0.000 0.886 160 E CB 1.241 30.953 29.700 0.020 0.000 1.036 160 E HN 0.738 nan 8.360 nan 0.000 0.413 161 A N 1.679 124.503 122.820 0.008 0.000 2.024 161 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 161 A C 1.968 179.553 177.584 0.001 0.000 1.164 161 A CA 1.930 53.967 52.037 0.001 0.000 0.643 161 A CB -0.474 18.526 19.000 0.001 0.000 0.806 161 A HN 0.546 nan 8.150 nan 0.000 0.451 162 S N -0.696 115.010 115.700 0.010 0.000 2.575 162 S HA 0.073 4.543 4.470 -0.000 0.000 0.215 162 S C 0.008 174.620 174.600 0.020 0.000 0.966 162 S CA -0.297 57.913 58.200 0.015 0.000 0.911 162 S CB -0.187 63.027 63.200 0.023 0.000 0.780 162 S HN 0.400 nan 8.310 nan 0.000 0.514 163 D N 3.553 123.963 120.400 0.017 0.000 2.389 163 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 163 D C 0.610 176.920 176.300 0.016 0.000 1.128 163 D CA 0.587 54.602 54.000 0.024 0.000 0.884 163 D CB 1.594 42.410 40.800 0.026 0.000 1.194 163 D HN 0.529 nan 8.370 nan 0.000 0.441 164 T N -1.528 113.043 114.554 0.029 0.000 2.938 164 T HA 0.296 4.646 4.350 -0.000 0.000 0.285 164 T C 1.314 176.035 174.700 0.035 0.000 1.028 164 T CA -0.707 61.404 62.100 0.019 0.000 1.005 164 T CB 1.308 70.192 68.868 0.027 0.000 1.157 164 T HN 0.059 nan 8.240 nan 0.000 0.550 165 S N 0.178 115.896 115.700 0.031 0.000 2.399 165 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 165 S C 2.379 177.032 174.600 0.089 0.000 1.022 165 S CA 1.015 59.245 58.200 0.049 0.000 0.983 165 S CB -0.929 62.295 63.200 0.040 0.000 0.803 165 S HN 0.854 nan 8.310 nan 0.000 0.480 166 A N 1.832 124.697 122.820 0.075 0.000 1.858 166 A HA -0.014 4.305 4.320 -0.000 0.000 0.216 166 A C 1.692 179.374 177.584 0.163 0.000 1.190 166 A CA 1.373 53.474 52.037 0.106 0.000 0.617 166 A CB -0.981 18.070 19.000 0.084 0.000 0.827 166 A HN 0.599 nan 8.150 nan 0.000 0.443 170 D N 1.747 122.259 120.400 0.187 0.000 2.123 170 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 170 D C 1.577 177.874 176.300 -0.004 0.000 0.992 170 D CA 1.881 55.938 54.000 0.096 0.000 0.833 170 D CB 0.004 40.891 40.800 0.145 0.000 0.954 170 D HN 0.491 nan 8.370 nan 0.000 0.455 171 K N 0.150 120.561 120.400 0.019 0.000 2.057 171 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 171 K C 2.278 178.875 176.600 -0.006 0.000 1.050 171 K CA 0.564 56.856 56.287 0.008 0.000 0.935 171 K CB -0.119 32.397 32.500 0.027 0.000 0.715 171 K HN 0.161 nan 8.250 nan 0.000 0.439 172 L N 0.323 121.548 121.223 0.004 0.000 2.291 172 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 172 L C 2.367 179.288 176.870 0.085 0.000 1.120 172 L CA 0.517 55.399 54.840 0.071 0.000 0.799 172 L CB -0.452 41.678 42.059 0.118 0.000 0.925 172 L HN 0.169 nan 8.230 nan 0.000 0.446 173 A N -0.521 122.258 122.820 -0.068 0.000 2.119 173 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 173 A C 2.133 179.560 177.584 -0.262 0.000 1.153 173 A CA 1.005 52.908 52.037 -0.223 0.000 0.692 173 A CB -0.110 18.704 19.000 -0.310 0.000 0.799 173 A HN 0.307 nan 8.150 nan 0.000 0.458 174 E N -0.806 119.300 120.200 -0.155 0.000 2.127 174 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 174 E C 1.876 178.399 176.600 -0.128 0.000 0.964 174 E CA 0.485 56.800 56.400 -0.142 0.000 0.832 174 E CB -0.486 29.168 29.700 -0.077 0.000 0.790 174 E HN 0.477 nan 8.360 nan 0.000 0.465 175 L N 1.272 122.454 121.223 -0.069 0.000 2.056 175 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 175 L C 2.152 179.008 176.870 -0.023 0.000 1.078 175 L CA 2.087 56.910 54.840 -0.027 0.000 0.749 175 L CB -0.973 41.097 42.059 0.018 0.000 0.901 175 L HN 0.150 nan 8.230 nan 0.000 0.433 176 G N -0.232 108.560 108.800 -0.014 0.000 2.491 176 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 176 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 176 G C -0.670 174.226 174.900 -0.007 0.000 1.180 176 G CA 1.006 46.170 45.100 0.107 0.000 0.774 176 G HN 0.365 nan 8.290 nan 0.000 0.562 177 P HA -0.073 nan 4.420 nan 0.000 0.217 177 P C 1.822 179.041 177.300 -0.135 0.000 1.150 177 P CA 1.414 64.299 63.100 -0.358 0.000 0.832 177 P CB -0.071 31.306 31.700 -0.538 0.000 0.787 178 Q N -0.106 119.628 119.800 -0.109 0.000 2.050 178 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 178 Q C 1.967 177.957 176.000 -0.016 0.000 0.980 178 Q CA 1.985 57.756 55.803 -0.054 0.000 0.840 178 Q CB -0.647 28.063 28.738 -0.046 0.000 0.898 178 Q HN 0.089 nan 8.270 nan 0.000 0.424 179 A N 0.987 123.808 122.820 0.002 0.000 1.898 179 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 179 A C 2.024 179.629 177.584 0.034 0.000 1.181 179 A CA 1.293 53.346 52.037 0.027 0.000 0.620 179 A CB -0.782 18.247 19.000 0.049 0.000 0.819 179 A HN 0.491 nan 8.150 nan 0.000 0.442 180 L N -0.019 121.233 121.223 0.048 0.000 1.989 180 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 180 L C 2.308 179.186 176.870 0.013 0.000 1.071 180 L CA 1.886 56.755 54.840 0.050 0.000 0.749 180 L CB -0.543 41.579 42.059 0.105 0.000 0.890 180 L HN 0.410 nan 8.230 nan 0.000 0.431 181 L N -0.832 120.386 121.223 -0.007 0.000 2.083 181 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 181 L C 2.535 179.424 176.870 0.031 0.000 1.083 181 L CA 1.550 56.387 54.840 -0.004 0.000 0.752 181 L CB -0.594 41.464 42.059 -0.002 0.000 0.899 181 L HN 0.386 nan 8.230 nan 0.000 0.433 182 E N -0.859 119.355 120.200 0.023 0.000 2.051 182 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 182 E C 2.320 178.938 176.600 0.029 0.000 0.991 182 E CA 1.596 58.012 56.400 0.026 0.000 0.799 182 E CB -0.273 29.439 29.700 0.020 0.000 0.748 182 E HN 0.496 nan 8.360 nan 0.000 0.449 183 C N 0.721 120.037 119.300 0.027 0.000 2.429 183 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 183 C C 2.502 177.510 174.990 0.030 0.000 1.262 183 C CA 0.629 59.663 59.018 0.027 0.000 1.733 183 C CB -0.999 26.757 27.740 0.027 0.000 2.010 183 C HN 0.385 nan 8.230 nan 0.000 0.483 184 L N 0.456 121.700 121.223 0.034 0.000 2.083 184 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 184 L C 2.876 179.788 176.870 0.070 0.000 1.083 184 L CA 1.906 56.777 54.840 0.051 0.000 0.752 184 L CB -0.907 41.182 42.059 0.051 0.000 0.899 184 L HN 0.530 nan 8.230 nan 0.000 0.433 185 Q N 0.251 120.092 119.800 0.069 0.000 2.061 185 Q HA -0.251 4.088 4.340 -0.000 0.000 0.204 185 Q C 1.652 177.673 176.000 0.035 0.000 0.984 185 Q CA 2.048 57.884 55.803 0.054 0.000 0.846 185 Q CB 0.015 28.779 28.738 0.044 0.000 0.902 185 Q HN 0.502 nan 8.270 nan 0.000 0.421 186 D N 0.401 120.819 120.400 0.029 0.000 2.117 186 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 186 D C 2.014 178.325 176.300 0.019 0.000 0.987 186 D CA 1.087 55.099 54.000 0.021 0.000 0.829 186 D CB -0.295 40.516 40.800 0.018 0.000 0.961 186 D HN 0.348 nan 8.370 nan 0.000 0.460 187 I N 1.296 121.879 120.570 0.022 0.000 2.179 187 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 187 I C 2.514 178.643 176.117 0.020 0.000 1.088 187 I CA 1.177 62.488 61.300 0.019 0.000 1.357 187 I CB -0.247 37.765 38.000 0.020 0.000 1.051 187 I HN -0.077 nan 8.210 nan 0.000 0.409 188 A N -0.100 122.737 122.820 0.028 0.000 1.940 188 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 188 A C 2.195 179.788 177.584 0.015 0.000 1.176 188 A CA 1.637 53.689 52.037 0.024 0.000 0.631 188 A CB -0.547 18.471 19.000 0.032 0.000 0.814 188 A HN 0.527 nan 8.150 nan 0.000 0.446 189 Q N -1.797 118.011 119.800 0.014 0.000 2.425 189 Q HA 0.258 4.598 4.340 -0.000 0.000 0.204 189 Q C 0.906 176.910 176.000 0.007 0.000 0.933 189 Q CA 0.294 56.103 55.803 0.009 0.000 0.939 189 Q CB 0.160 28.904 28.738 0.010 0.000 1.044 189 Q HN 0.877 nan 8.270 nan 0.000 0.513 190 G N 1.680 110.485 108.800 0.008 0.000 2.225 190 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 190 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 190 G C 0.503 175.406 174.900 0.005 0.000 1.060 190 G CA 0.707 45.810 45.100 0.005 0.000 0.833 190 G HN 0.432 nan 8.290 nan 0.000 0.498 191 T N -3.807 110.751 114.554 0.007 0.000 3.091 191 T HA 0.702 5.052 4.350 -0.000 0.000 0.277 191 T C 1.135 175.839 174.700 0.007 0.000 0.996 191 T CA 1.177 63.280 62.100 0.006 0.000 0.897 191 T CB 0.778 69.650 68.868 0.007 0.000 1.109 191 T HN 1.667 nan 8.240 nan 0.000 0.534 192 A N 1.130 123.954 122.820 0.008 0.000 2.425 192 A HA 0.647 4.967 4.320 -0.000 0.000 0.242 192 A C -0.119 177.468 177.584 0.005 0.000 1.077 192 A CA -0.309 51.733 52.037 0.008 0.000 0.781 192 A CB 0.414 19.419 19.000 0.008 0.000 1.020 192 A HN 0.444 nan 8.150 nan 0.000 0.494 193 V N 1.220 121.136 119.914 0.005 0.000 2.577 193 V HA 0.583 4.703 4.120 -0.000 0.000 0.303 193 V C 0.364 176.459 176.094 0.002 0.000 1.042 193 V CA -0.267 62.035 62.300 0.003 0.000 0.872 193 V CB 1.441 33.266 31.823 0.003 0.000 0.998 193 V HN 1.236 nan 8.190 nan 0.000 0.423 194 A N 4.781 127.600 122.820 -0.001 0.000 2.301 194 A HA 0.807 5.127 4.320 -0.000 0.000 0.298 194 A C -0.574 177.008 177.584 -0.004 0.000 1.185 194 A CA -0.397 51.638 52.037 -0.003 0.000 0.830 194 A CB 1.003 20.000 19.000 -0.006 0.000 1.112 194 A HN 0.725 nan 8.150 nan 0.000 0.508 195 V N 3.445 123.356 119.914 -0.005 0.000 2.409 195 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 195 V C 0.322 176.409 176.094 -0.012 0.000 1.020 195 V CA -0.810 61.486 62.300 -0.007 0.000 0.848 195 V CB 1.491 33.311 31.823 -0.006 0.000 0.990 195 V HN 0.975 nan 8.190 nan 0.000 0.430 196 K N 4.191 124.583 120.400 -0.013 0.000 2.412 196 K HA 0.222 4.542 4.320 -0.000 0.000 0.281 196 K C 0.162 176.749 176.600 -0.022 0.000 1.027 196 K CA -0.221 56.056 56.287 -0.017 0.000 0.989 196 K CB 0.562 33.053 32.500 -0.015 0.000 0.935 196 K HN 0.701 nan 8.250 nan 0.000 0.475 197 Q N 2.255 122.038 119.800 -0.028 0.000 2.364 197 Q HA -0.040 4.300 4.340 -0.000 0.000 0.267 197 Q C -0.563 175.415 176.000 -0.036 0.000 0.999 197 Q CA 0.031 55.811 55.803 -0.038 0.000 0.886 197 Q CB 0.725 29.432 28.738 -0.053 0.000 1.243 197 Q HN 0.491 nan 8.270 nan 0.000 0.415 198 D N 1.886 122.261 120.400 -0.042 0.000 2.411 198 D HA 0.016 4.656 4.640 -0.000 0.000 0.225 198 D C 0.078 176.348 176.300 -0.049 0.000 1.156 198 D CA -0.226 53.751 54.000 -0.039 0.000 0.874 198 D CB 0.600 41.378 40.800 -0.038 0.000 1.034 198 D HN 0.365 nan 8.370 nan 0.000 0.502 199 D N 2.790 123.167 120.400 -0.037 0.000 2.172 199 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 199 D C 1.889 178.167 176.300 -0.037 0.000 0.999 199 D CA 1.269 55.249 54.000 -0.033 0.000 0.856 199 D CB -0.056 40.740 40.800 -0.006 0.000 0.934 199 D HN 0.671 nan 8.370 nan 0.000 0.453 200 G N -0.111 108.669 108.800 -0.032 0.000 2.509 200 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 200 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 200 G C 1.439 176.307 174.900 -0.053 0.000 1.124 200 G CA 0.108 45.189 45.100 -0.032 0.000 0.776 200 G HN 0.302 nan 8.290 nan 0.000 0.547 201 L N 0.154 121.333 121.223 -0.074 0.000 2.693 201 L HA 0.400 4.740 4.340 -0.000 0.000 0.235 201 L C 1.357 178.132 176.870 -0.160 0.000 1.127 201 L CA -0.422 54.355 54.840 -0.103 0.000 0.914 201 L CB 0.159 42.163 42.059 -0.093 0.000 1.193 201 L HN 0.172 nan 8.230 nan 0.000 0.502 202 A N 1.610 124.332 122.820 -0.163 0.000 2.322 202 A HA 0.544 4.864 4.320 -0.000 0.000 0.269 202 A C -0.094 177.308 177.584 -0.303 0.000 1.094 202 A CA -0.248 51.634 52.037 -0.257 0.000 0.807 202 A CB 0.473 19.326 19.000 -0.246 0.000 1.047 202 A HN 0.440 nan 8.150 nan 0.000 0.487 203 N N -0.856 117.569 118.700 -0.459 0.000 3.204 203 N HA 0.495 5.235 4.740 -0.000 0.000 0.285 203 N C -1.850 173.303 175.510 -0.595 0.000 1.536 203 N CA -0.660 52.143 53.050 -0.413 0.000 0.832 203 N CB 0.552 38.849 38.487 -0.316 0.000 1.645 203 N HN 0.411 nan 8.380 nan 0.000 0.586 204 Y N -0.782 119.490 120.300 -0.047 0.000 2.409 204 Y HA 0.706 5.256 4.550 -0.000 0.000 0.343 204 Y C -0.086 175.779 175.900 -0.058 0.000 0.973 204 Y CA -1.107 56.978 58.100 -0.026 0.000 1.064 204 Y CB 2.376 40.811 38.460 -0.040 0.000 1.207 204 Y HN 0.791 nan 8.280 nan 0.000 0.452 205 A N 3.838 126.803 122.820 0.243 0.000 2.506 205 A HA 0.343 4.663 4.320 -0.000 0.000 0.320 205 A C -0.689 176.888 177.584 -0.011 0.000 1.424 205 A CA -0.607 51.508 52.037 0.130 0.000 1.044 205 A CB -0.659 18.420 19.000 0.132 0.000 1.140 205 A HN 0.709 nan 8.150 nan 0.000 0.538 206 H N 1.757 120.875 119.070 0.081 0.000 2.707 206 H HA 0.106 4.662 4.556 -0.000 0.000 0.359 206 H C 0.357 175.636 175.328 -0.081 0.000 1.113 206 H CA 0.185 56.236 56.048 0.005 0.000 1.422 206 H CB 0.643 30.395 29.762 -0.016 0.000 1.443 206 H HN 0.577 nan 8.280 nan 0.000 0.591 207 K N 1.936 122.380 120.400 0.074 0.000 2.494 207 K HA 0.048 4.368 4.320 -0.000 0.000 0.273 207 K C 0.505 177.073 176.600 -0.053 0.000 0.970 207 K CA 0.031 56.316 56.287 -0.002 0.000 0.963 207 K CB 0.490 32.992 32.500 0.002 0.000 0.913 207 K HN 0.320 nan 8.250 nan 0.000 0.502 208 L N 0.859 122.050 121.223 -0.053 0.000 2.454 208 L HA 0.295 4.635 4.340 -0.000 0.000 0.256 208 L C 0.519 177.366 176.870 -0.039 0.000 1.136 208 L CA -0.368 54.377 54.840 -0.159 0.000 0.804 208 L CB 1.191 43.140 42.059 -0.183 0.000 1.181 208 L HN 0.809 nan 8.230 nan 0.000 0.469 209 S N -1.543 114.011 115.700 -0.243 0.000 2.570 209 S HA 0.335 4.805 4.470 -0.000 0.000 0.270 209 S C -0.035 174.344 174.600 -0.368 0.000 1.149 209 S CA -0.995 57.110 58.200 -0.158 0.000 0.837 209 S CB 1.962 65.112 63.200 -0.083 0.000 1.124 209 S HN 0.580 nan 8.310 nan 0.000 0.465 210 K N 0.955 121.177 120.400 -0.296 0.000 2.097 210 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 210 K C 1.911 178.476 176.600 -0.058 0.000 1.049 210 K CA 1.719 57.851 56.287 -0.259 0.000 0.933 210 K CB -0.196 32.184 32.500 -0.202 0.000 0.717 210 K HN 0.832 nan 8.250 nan 0.000 0.442 211 E N 1.500 121.661 120.200 -0.066 0.000 2.106 211 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 211 E C 1.983 178.544 176.600 -0.064 0.000 0.984 211 E CA 1.072 57.453 56.400 -0.031 0.000 0.806 211 E CB 0.127 29.811 29.700 -0.026 0.000 0.750 211 E HN 0.289 nan 8.360 nan 0.000 0.458 212 E N -0.360 119.769 120.200 -0.119 0.000 2.208 212 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 212 E C 1.704 178.273 176.600 -0.051 0.000 0.988 212 E CA 0.717 57.065 56.400 -0.086 0.000 0.828 212 E CB -0.036 29.575 29.700 -0.149 0.000 0.763 212 E HN 0.352 nan 8.360 nan 0.000 0.478 213 A N 1.073 123.774 122.820 -0.200 0.000 2.119 213 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 213 A C 1.354 178.742 177.584 -0.326 0.000 1.153 213 A CA 0.045 52.022 52.037 -0.099 0.000 0.692 213 A CB -0.228 18.657 19.000 -0.191 0.000 0.799 213 A HN 0.029 nan 8.150 nan 0.000 0.458 214 R N 0.899 121.091 120.500 -0.513 0.000 2.480 214 R HA 0.191 4.531 4.340 -0.000 0.000 0.303 214 R C -0.536 175.547 176.300 -0.362 0.000 0.985 214 R CA -0.071 55.623 56.100 -0.677 0.000 1.051 214 R CB -0.799 29.317 30.300 -0.306 0.000 0.935 214 R HN 0.395 nan 8.270 nan 0.000 0.410 215 I N 4.254 124.581 120.570 -0.405 0.000 2.618 215 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 215 I C 0.598 176.416 176.117 -0.499 0.000 1.146 215 I CA 0.219 61.225 61.300 -0.490 0.000 1.425 215 I CB 0.387 37.898 38.000 -0.814 0.000 1.383 215 I HN 0.582 nan 8.210 nan 0.000 0.562 216 N N 6.277 124.765 118.700 -0.352 0.000 2.457 216 N HA 0.122 4.862 4.740 -0.000 0.000 0.250 216 N C 0.151 175.535 175.510 -0.211 0.000 0.982 216 N CA -0.384 52.534 53.050 -0.219 0.000 0.941 216 N CB 0.629 39.077 38.487 -0.064 0.000 1.120 216 N HN 0.479 nan 8.380 nan 0.000 0.505 217 W N 1.659 122.970 121.300 0.018 0.000 2.595 217 W HA -0.078 4.582 4.660 -0.000 0.000 0.257 217 W C 2.235 178.757 176.519 0.006 0.000 1.267 217 W CA 0.480 57.826 57.345 0.002 0.000 1.300 217 W CB 0.139 29.590 29.460 -0.016 0.000 1.120 217 W HN 0.655 nan 8.180 nan 0.000 0.618 218 S N -0.831 114.978 115.700 0.182 0.000 2.515 218 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 218 S C 0.460 175.100 174.600 0.066 0.000 0.987 218 S CA 0.380 58.647 58.200 0.111 0.000 0.936 218 S CB -0.407 62.838 63.200 0.075 0.000 0.766 218 S HN -0.047 nan 8.310 nan 0.000 0.528 219 D N 2.444 122.875 120.400 0.052 0.000 2.361 219 D HA 0.508 5.148 4.640 -0.000 0.000 0.239 219 D C 0.347 176.681 176.300 0.056 0.000 1.200 219 D CA 0.381 54.397 54.000 0.027 0.000 0.915 219 D CB 0.638 41.481 40.800 0.072 0.000 1.170 219 D HN 0.436 nan 8.370 nan 0.000 0.444 220 A N 0.567 123.409 122.820 0.036 0.000 2.462 220 A HA 0.400 4.720 4.320 -0.000 0.000 0.243 220 A C 1.296 178.922 177.584 0.071 0.000 1.076 220 A CA 0.334 52.401 52.037 0.048 0.000 0.773 220 A CB 0.311 19.323 19.000 0.021 0.000 1.010 220 A HN 0.569 nan 8.150 nan 0.000 0.493 221 A N 2.056 124.915 122.820 0.065 0.000 1.940 221 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 221 A C 2.297 179.889 177.584 0.014 0.000 1.176 221 A CA 2.685 54.756 52.037 0.058 0.000 0.631 221 A CB -1.476 17.560 19.000 0.059 0.000 0.814 221 A HN 1.462 nan 8.150 nan 0.000 0.446 222 T N -2.688 111.872 114.554 0.009 0.000 2.720 222 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 222 T C 1.822 176.489 174.700 -0.055 0.000 1.037 222 T CA 1.930 64.016 62.100 -0.023 0.000 1.144 222 T CB -0.628 68.229 68.868 -0.018 0.000 0.864 222 T HN 0.709 nan 8.240 nan 0.000 0.444 223 H N 1.384 120.380 119.070 -0.122 0.000 2.357 223 H HA 0.171 4.727 4.556 -0.000 0.000 0.301 223 H C 2.006 177.223 175.328 -0.185 0.000 1.082 223 H CA 1.486 57.423 56.048 -0.184 0.000 1.342 223 H CB -0.564 29.098 29.762 -0.167 0.000 1.389 223 H HN 0.413 nan 8.280 nan 0.000 0.511 224 I N 0.266 120.734 120.570 -0.171 0.000 2.226 224 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 224 I C 2.422 178.388 176.117 -0.252 0.000 1.100 224 I CA 1.653 62.815 61.300 -0.230 0.000 1.374 224 I CB -0.249 37.673 38.000 -0.130 0.000 1.057 224 I HN 0.338 nan 8.210 nan 0.000 0.413 225 E N 1.551 121.646 120.200 -0.175 0.000 2.106 225 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 225 E C 2.227 178.704 176.600 -0.205 0.000 0.984 225 E CA 1.436 57.749 56.400 -0.146 0.000 0.806 225 E CB -0.083 29.566 29.700 -0.085 0.000 0.750 225 E HN 0.290 nan 8.360 nan 0.000 0.458 226 R N -0.436 119.906 120.500 -0.263 0.000 2.081 226 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 226 R C 2.614 178.663 176.300 -0.418 0.000 1.131 226 R CA 1.427 57.348 56.100 -0.298 0.000 0.960 226 R CB -0.790 29.313 30.300 -0.328 0.000 0.856 226 R HN 0.305 nan 8.270 nan 0.000 0.436 227 C N 0.738 119.673 119.300 -0.608 0.000 2.413 227 C HA -0.090 4.370 4.460 -0.000 0.000 0.276 227 C C 2.589 177.135 174.990 -0.740 0.000 1.248 227 C CA 0.485 58.919 59.018 -0.973 0.000 1.742 227 C CB -0.823 26.375 27.740 -0.902 0.000 2.017 227 C HN 0.432 nan 8.230 nan 0.000 0.481 228 I N 0.423 120.762 120.570 -0.385 0.000 2.264 228 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 228 I C 2.808 178.817 176.117 -0.181 0.000 1.111 228 I CA 1.635 62.806 61.300 -0.215 0.000 1.382 228 I CB -0.409 37.518 38.000 -0.123 0.000 1.060 228 I HN 0.366 nan 8.210 nan 0.000 0.418 229 R N 0.251 120.643 120.500 -0.181 0.000 2.075 229 R HA 0.013 4.352 4.340 -0.000 0.000 0.226 229 R C 2.426 178.667 176.300 -0.098 0.000 1.114 229 R CA 1.219 57.251 56.100 -0.112 0.000 0.972 229 R CB -0.363 29.885 30.300 -0.086 0.000 0.869 229 R HN 0.319 nan 8.270 nan 0.000 0.437 230 A N 0.680 123.403 122.820 -0.162 0.000 1.969 230 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 230 A C 1.264 178.938 177.584 0.150 0.000 1.169 230 A CA 1.030 53.037 52.037 -0.051 0.000 0.635 230 A CB -0.224 18.736 19.000 -0.067 0.000 0.810 230 A HN 0.171 nan 8.150 nan 0.000 0.445 231 F N 0.027 119.923 119.950 -0.089 0.000 2.732 231 F HA 0.227 4.754 4.527 -0.000 0.000 0.303 231 F C 0.638 176.330 175.800 -0.181 0.000 1.110 231 F CA -1.001 56.917 58.000 -0.136 0.000 1.355 231 F CB -0.924 37.975 39.000 -0.168 0.000 1.081 231 F HN 0.167 nan 8.300 nan 0.000 0.565 232 N N 2.578 121.272 118.700 -0.009 0.000 2.437 232 N HA 0.204 4.944 4.740 -0.000 0.000 0.259 232 N C -2.084 173.408 175.510 -0.030 0.000 0.983 232 N CA -2.226 50.749 53.050 -0.124 0.000 0.937 232 N CB 1.950 40.325 38.487 -0.187 0.000 1.122 232 N HN -0.112 nan 8.380 nan 0.000 0.499 233 P HA 0.147 nan 4.420 nan 0.000 0.264 233 P C -0.662 176.658 177.300 0.034 0.000 1.259 233 P CA 0.191 63.272 63.100 -0.032 0.000 0.841 233 P CB 0.371 32.086 31.700 0.025 0.000 1.232 234 W N 2.076 123.307 121.300 -0.114 0.000 3.259 234 W HA 0.439 5.099 4.660 -0.000 0.000 0.331 234 W C -2.768 173.674 176.519 -0.129 0.000 1.144 234 W CA -1.880 55.395 57.345 -0.118 0.000 1.227 234 W CB 2.044 31.435 29.460 -0.114 0.000 1.371 234 W HN -0.293 nan 8.180 nan 0.000 0.491 238 H N -0.175 118.896 119.070 0.001 0.000 3.012 238 H HA 0.853 5.409 4.556 -0.000 0.000 0.367 238 H C -1.016 174.373 175.328 0.102 0.000 1.211 238 H CA -1.166 54.883 56.048 0.003 0.000 1.139 238 H CB 0.867 30.580 29.762 -0.081 0.000 1.838 238 H HN 0.567 nan 8.280 nan 0.000 0.550 239 F N -0.926 119.102 119.950 0.130 0.000 2.691 239 F HA 0.785 5.312 4.527 -0.000 0.000 0.334 239 F C -0.917 175.002 175.800 0.198 0.000 1.107 239 F CA -1.340 56.745 58.000 0.142 0.000 0.991 239 F CB 1.832 41.027 39.000 0.325 0.000 1.400 239 F HN 0.635 nan 8.300 nan 0.000 0.503 240 E N 0.935 121.375 120.200 0.401 0.000 2.187 240 E HA 0.657 5.007 4.350 -0.000 0.000 0.268 240 E C -1.889 174.847 176.600 0.227 0.000 0.896 240 E CA -0.785 55.717 56.400 0.170 0.000 0.766 240 E CB 2.018 31.792 29.700 0.124 0.000 1.142 240 E HN 0.809 nan 8.360 nan 0.000 0.408 241 V N 3.673 123.582 119.914 -0.007 0.000 3.012 241 V HA 0.789 4.909 4.120 -0.000 0.000 0.307 241 V C 0.218 176.011 176.094 -0.501 0.000 1.166 241 V CA 0.298 62.512 62.300 -0.144 0.000 0.974 241 V CB 1.279 33.062 31.823 -0.068 0.000 1.040 241 V HN 1.096 nan 8.190 nan 0.000 0.428 242 A N 4.727 127.235 122.820 -0.520 0.000 5.318 242 A HA -0.290 4.030 4.320 -0.000 0.000 0.329 242 A C 0.660 178.015 177.584 -0.382 0.000 1.789 242 A CA 1.851 53.550 52.037 -0.563 0.000 0.711 242 A CB -1.566 16.793 19.000 -1.069 0.000 1.398 242 A HN 1.116 nan 8.150 nan 0.000 0.392 243 E N 1.146 121.112 120.200 -0.391 0.000 2.723 243 E HA 0.372 4.722 4.350 -0.000 0.000 0.219 243 E C -0.908 175.568 176.600 -0.207 0.000 1.060 243 E CA -0.025 56.241 56.400 -0.223 0.000 1.291 243 E CB 0.050 29.665 29.700 -0.141 0.000 1.265 243 E HN 0.504 nan 8.360 nan 0.000 0.438 244 N N -0.463 118.071 118.700 -0.277 0.000 2.242 244 N HA 0.194 4.934 4.740 -0.000 0.000 0.292 244 N C -1.384 174.036 175.510 -0.150 0.000 1.125 244 N CA -0.566 52.359 53.050 -0.208 0.000 0.783 244 N CB 2.086 40.397 38.487 -0.293 0.000 1.558 244 N HN -0.136 nan 8.380 nan 0.000 0.472 245 S N 1.982 117.628 115.700 -0.090 0.000 2.423 245 S HA 0.423 4.893 4.470 -0.000 0.000 0.317 245 S C -0.701 173.836 174.600 -0.105 0.000 1.065 245 S CA -0.702 57.449 58.200 -0.082 0.000 1.111 245 S CB -0.281 62.881 63.200 -0.062 0.000 0.968 245 S HN 0.333 nan 8.310 nan 0.000 0.474 246 I N 5.056 125.465 120.570 -0.268 0.000 2.331 246 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 246 I C 0.442 176.460 176.117 -0.165 0.000 0.998 246 I CA -0.555 60.583 61.300 -0.270 0.000 1.267 246 I CB 1.011 38.642 38.000 -0.614 0.000 1.386 246 I HN 0.527 nan 8.210 nan 0.000 0.476 247 K N 4.660 125.089 120.400 0.049 0.000 2.172 247 K HA 0.523 4.843 4.320 -0.000 0.000 0.276 247 K C -0.736 176.002 176.600 0.230 0.000 1.013 247 K CA -0.601 55.758 56.287 0.120 0.000 0.913 247 K CB 1.855 34.434 32.500 0.132 0.000 1.055 247 K HN 0.294 nan 8.250 nan 0.000 0.461 248 V N 3.604 123.617 119.914 0.165 0.000 2.350 248 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 248 V C -0.165 175.976 176.094 0.078 0.000 1.028 248 V CA -0.482 61.954 62.300 0.227 0.000 0.860 248 V CB 0.604 32.569 31.823 0.236 0.000 0.990 248 V HN 0.874 nan 8.190 nan 0.000 0.453 249 W N 2.090 123.432 121.300 0.070 0.000 2.704 249 W HA 0.267 4.927 4.660 -0.000 0.000 0.266 249 W C 1.052 177.588 176.519 0.029 0.000 1.266 249 W CA 0.125 57.496 57.345 0.044 0.000 1.377 249 W CB 0.566 30.047 29.460 0.036 0.000 1.082 249 W HN 0.457 nan 8.180 nan 0.000 0.608 250 Q N -0.137 119.800 119.800 0.230 0.000 2.320 250 Q HA 0.580 4.920 4.340 -0.000 0.000 0.272 250 Q C -1.360 174.685 176.000 0.075 0.000 1.023 250 Q CA -0.448 55.431 55.803 0.125 0.000 0.855 250 Q CB 2.156 30.966 28.738 0.119 0.000 1.367 250 Q HN -0.081 nan 8.270 nan 0.000 0.406 251 A N 2.674 125.512 122.820 0.031 0.000 2.602 251 A HA 0.909 5.229 4.320 -0.000 0.000 0.290 251 A C -1.695 175.876 177.584 -0.022 0.000 1.114 251 A CA -0.809 51.228 52.037 -0.000 0.000 0.683 251 A CB 1.702 20.710 19.000 0.013 0.000 1.281 251 A HN 0.826 nan 8.150 nan 0.000 0.416 252 R N -0.297 120.175 120.500 -0.046 0.000 2.808 252 R HA 0.800 5.140 4.340 -0.000 0.000 0.272 252 R C -1.767 174.509 176.300 -0.040 0.000 0.995 252 R CA -0.753 55.322 56.100 -0.042 0.000 0.917 252 R CB 1.456 31.731 30.300 -0.042 0.000 1.217 252 R HN 0.410 nan 8.270 nan 0.000 0.471 253 V N 1.156 121.057 119.914 -0.021 0.000 2.481 253 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 253 V C -0.054 176.046 176.094 0.009 0.000 1.042 253 V CA -0.428 61.869 62.300 -0.004 0.000 0.928 253 V CB 1.290 33.112 31.823 -0.000 0.000 0.986 253 V HN 0.818 nan 8.190 nan 0.000 0.462 254 E N 2.520 122.739 120.200 0.031 0.000 2.158 254 E HA 0.347 4.696 4.350 -0.000 0.000 0.271 254 E C -0.777 175.854 176.600 0.052 0.000 0.911 254 E CA -0.576 55.860 56.400 0.059 0.000 0.767 254 E CB 1.337 31.113 29.700 0.125 0.000 1.120 254 E HN 0.699 nan 8.360 nan 0.000 0.405 255 T N 5.519 120.097 114.554 0.040 0.000 2.752 255 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 255 T C -0.144 174.576 174.700 0.033 0.000 0.923 255 T CA -0.053 62.066 62.100 0.030 0.000 1.112 255 T CB 0.156 69.036 68.868 0.021 0.000 0.884 255 T HN 0.362 nan 8.240 nan 0.000 0.525 256 R N 1.794 122.314 120.500 0.032 0.000 2.678 256 R HA 0.450 4.790 4.340 -0.000 0.000 0.267 256 R C -1.070 175.244 176.300 0.023 0.000 1.173 256 R CA -0.547 55.570 56.100 0.029 0.000 1.061 256 R CB 1.054 31.379 30.300 0.042 0.000 1.262 256 R HN 0.713 nan 8.270 nan 0.000 0.427 257 A N 3.413 126.242 122.820 0.015 0.000 2.511 257 A HA 0.324 4.644 4.320 -0.000 0.000 0.242 257 A C -0.048 177.543 177.584 0.012 0.000 1.069 257 A CA -0.029 52.016 52.037 0.013 0.000 0.763 257 A CB 0.540 19.545 19.000 0.008 0.000 1.001 257 A HN 0.360 nan 8.150 nan 0.000 0.498 258 V N 2.557 122.479 119.914 0.014 0.000 2.472 258 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 258 V C 1.224 177.322 176.094 0.007 0.000 1.037 258 V CA 0.539 62.846 62.300 0.012 0.000 0.908 258 V CB 1.538 33.373 31.823 0.020 0.000 0.985 258 V HN 1.146 nan 8.190 nan 0.000 0.454 259 T N -0.001 114.554 114.554 0.001 0.000 3.058 259 T HA 0.301 4.651 4.350 -0.000 0.000 0.278 259 T C 0.247 174.945 174.700 -0.004 0.000 0.974 259 T CA -0.299 61.800 62.100 -0.002 0.000 0.893 259 T CB 0.306 69.171 68.868 -0.005 0.000 1.138 259 T HN 0.513 nan 8.240 nan 0.000 0.529 260 Q N 1.615 121.411 119.800 -0.007 0.000 2.351 260 Q HA 0.432 4.772 4.340 -0.000 0.000 0.273 260 Q C -0.612 175.382 176.000 -0.010 0.000 1.077 260 Q CA -0.536 55.259 55.803 -0.013 0.000 0.843 260 Q CB 1.714 30.437 28.738 -0.025 0.000 1.367 260 Q HN 0.197 nan 8.270 nan 0.000 0.449 261 T N 3.282 117.828 114.554 -0.013 0.000 2.934 261 T HA 0.115 4.465 4.350 -0.000 0.000 0.306 261 T C -2.285 172.406 174.700 -0.014 0.000 1.042 261 T CA -0.627 61.469 62.100 -0.006 0.000 1.145 261 T CB -0.154 68.709 68.868 -0.008 0.000 0.982 261 T HN 0.216 nan 8.240 nan 0.000 0.544 262 P HA 0.241 nan 4.420 nan 0.000 0.267 262 P C 1.026 178.316 177.300 -0.017 0.000 1.205 262 P CA 0.793 63.921 63.100 0.046 0.000 0.765 262 P CB 0.409 32.186 31.700 0.129 0.000 0.828 263 G N 1.565 110.233 108.800 -0.220 0.000 2.213 263 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 263 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 263 G C 0.264 174.857 174.900 -0.513 0.000 0.992 263 G CA -0.197 44.487 45.100 -0.694 0.000 0.632 263 G HN 0.560 nan 8.290 nan 0.000 0.511 264 T N 1.902 116.294 114.554 -0.270 0.000 2.870 264 T HA 0.475 4.825 4.350 -0.000 0.000 0.300 264 T C 0.901 175.496 174.700 -0.174 0.000 0.989 264 T CA 0.153 62.147 62.100 -0.176 0.000 1.139 264 T CB 1.126 69.937 68.868 -0.095 0.000 0.920 264 T HN 0.320 nan 8.240 nan 0.000 0.537 265 I N 4.699 125.195 120.570 -0.124 0.000 2.436 265 I HA 0.129 4.299 4.170 -0.000 0.000 0.289 265 I C 1.589 177.692 176.117 -0.023 0.000 1.083 265 I CA 0.032 61.298 61.300 -0.057 0.000 1.372 265 I CB 0.537 38.547 38.000 0.018 0.000 1.408 265 I HN 0.716 nan 8.210 nan 0.000 0.516 266 I N 2.606 123.172 120.570 -0.005 0.000 3.708 266 I HA 0.271 4.441 4.170 -0.000 0.000 0.302 266 I C 0.512 176.603 176.117 -0.043 0.000 1.255 266 I CA 0.228 61.514 61.300 -0.022 0.000 1.362 266 I CB 0.327 38.311 38.000 -0.027 0.000 1.100 266 I HN 0.631 nan 8.210 nan 0.000 0.434 267 Q N 1.499 121.295 119.800 -0.006 0.000 2.352 267 Q HA 0.694 5.034 4.340 -0.000 0.000 0.270 267 Q C -2.121 173.949 176.000 0.118 0.000 1.006 267 Q CA -0.647 55.122 55.803 -0.056 0.000 0.880 267 Q CB 2.565 31.056 28.738 -0.411 0.000 1.392 267 Q HN 0.351 nan 8.270 nan 0.000 0.401 268 A N 3.453 126.326 122.820 0.088 0.000 2.530 268 A HA 0.693 5.013 4.320 -0.000 0.000 0.279 268 A C -1.706 175.928 177.584 0.083 0.000 1.109 268 A CA -0.197 51.910 52.037 0.117 0.000 0.763 268 A CB 0.824 19.889 19.000 0.108 0.000 1.257 268 A HN 0.863 nan 8.150 nan 0.000 0.424 269 D N 0.523 120.984 120.400 0.101 0.000 2.768 269 D HA 0.239 4.879 4.640 -0.000 0.000 0.327 269 D C 0.790 177.125 176.300 0.058 0.000 1.302 269 D CA -0.204 53.835 54.000 0.065 0.000 0.897 269 D CB 0.326 41.160 40.800 0.056 0.000 1.420 269 D HN 0.280 nan 8.370 nan 0.000 0.494 270 K N -0.427 119.996 120.400 0.038 0.000 2.211 270 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 270 K C 1.338 177.956 176.600 0.031 0.000 1.047 270 K CA 1.966 58.266 56.287 0.022 0.000 0.935 270 K CB -0.396 32.112 32.500 0.014 0.000 0.728 270 K HN 0.329 nan 8.250 nan 0.000 0.452 271 S N -0.435 115.311 115.700 0.077 0.000 2.527 271 S HA 0.210 4.680 4.470 -0.000 0.000 0.222 271 S C 0.709 175.333 174.600 0.041 0.000 0.985 271 S CA -0.034 58.220 58.200 0.091 0.000 0.921 271 S CB 0.057 63.355 63.200 0.163 0.000 0.772 271 S HN 0.641 nan 8.310 nan 0.000 0.529 272 G N 0.020 108.847 108.800 0.045 0.000 2.347 272 G HA2 0.367 4.327 3.960 -0.000 0.000 0.303 272 G HA3 0.367 4.327 3.960 -0.000 0.000 0.303 272 G C -1.718 173.158 174.900 -0.040 0.000 1.481 272 G CA -1.090 43.900 45.100 -0.182 0.000 0.914 272 G HN 0.262 nan 8.290 nan 0.000 0.638 273 I N 1.193 121.675 120.570 -0.146 0.000 2.328 273 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 273 I C -0.898 175.181 176.117 -0.064 0.000 1.012 273 I CA -0.688 60.590 61.300 -0.037 0.000 1.195 273 I CB 1.107 39.008 38.000 -0.166 0.000 1.350 273 I HN 0.372 nan 8.210 nan 0.000 0.464 274 Y N 5.787 126.052 120.300 -0.058 0.000 2.353 274 Y HA 0.476 5.026 4.550 -0.000 0.000 0.340 274 Y C 0.025 175.867 175.900 -0.095 0.000 0.972 274 Y CA -0.751 57.316 58.100 -0.054 0.000 1.157 274 Y CB 1.323 39.761 38.460 -0.037 0.000 1.157 274 Y HN 0.169 nan 8.280 nan 0.000 0.495 275 V N 3.417 123.324 119.914 -0.012 0.000 2.448 275 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 275 V C 0.138 176.177 176.094 -0.092 0.000 1.025 275 V CA -1.404 60.790 62.300 -0.177 0.000 0.859 275 V CB 1.405 32.935 31.823 -0.489 0.000 0.988 275 V HN 0.901 nan 8.190 nan 0.000 0.431 276 A N 3.920 126.679 122.820 -0.102 0.000 2.511 276 A HA 0.608 4.928 4.320 -0.000 0.000 0.242 276 A C 0.659 178.254 177.584 0.019 0.000 1.069 276 A CA 0.670 52.690 52.037 -0.030 0.000 0.763 276 A CB 0.189 19.168 19.000 -0.036 0.000 1.001 276 A HN 1.129 nan 8.150 nan 0.000 0.498 277 T N -1.178 113.429 114.554 0.087 0.000 2.724 277 T HA 0.596 4.946 4.350 -0.000 0.000 0.274 277 T C 1.223 175.985 174.700 0.103 0.000 0.984 277 T CA 0.118 62.315 62.100 0.161 0.000 1.024 277 T CB 1.015 70.001 68.868 0.197 0.000 1.320 277 T HN 1.008 nan 8.240 nan 0.000 0.555 278 G N -0.558 108.303 108.800 0.102 0.000 2.509 278 G HA2 0.227 4.187 3.960 -0.000 0.000 0.218 278 G HA3 0.227 4.187 3.960 -0.000 0.000 0.218 278 G C 0.408 175.334 174.900 0.043 0.000 1.124 278 G CA 0.879 46.016 45.100 0.061 0.000 0.776 278 G HN 0.835 nan 8.290 nan 0.000 0.547 279 Q N 0.367 120.195 119.800 0.048 0.000 2.331 279 Q HA 0.356 4.696 4.340 -0.000 0.000 0.249 279 Q C -1.081 174.944 176.000 0.041 0.000 0.913 279 Q CA -0.576 55.248 55.803 0.035 0.000 0.874 279 Q CB 1.125 29.875 28.738 0.021 0.000 1.384 279 Q HN 0.199 nan 8.270 nan 0.000 0.427 280 D N 0.039 120.462 120.400 0.038 0.000 6.122 280 D HA -0.157 4.483 4.640 -0.000 0.000 0.318 280 D C -1.004 175.330 176.300 0.057 0.000 2.527 280 D CA 0.749 54.774 54.000 0.042 0.000 1.441 280 D CB -0.420 40.401 40.800 0.035 0.000 1.140 280 D HN 0.388 nan 8.370 nan 0.000 1.272 281 V N 0.593 120.545 119.914 0.063 0.000 2.459 281 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 281 V C 0.124 176.257 176.094 0.065 0.000 1.029 281 V CA -0.773 61.573 62.300 0.077 0.000 0.874 281 V CB 1.591 33.483 31.823 0.115 0.000 0.985 281 V HN 0.419 nan 8.190 nan 0.000 0.438 282 L N 6.266 127.534 121.223 0.075 0.000 2.264 282 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 282 L C -0.325 176.533 176.870 -0.020 0.000 1.044 282 L CA 0.235 55.113 54.840 0.063 0.000 0.807 282 L CB 1.442 43.609 42.059 0.179 0.000 1.192 282 L HN 0.470 nan 8.230 nan 0.000 0.425 283 V N 6.891 126.737 119.914 -0.114 0.000 2.318 283 V HA 0.286 4.406 4.120 -0.000 0.000 0.271 283 V C 0.331 176.311 176.094 -0.190 0.000 1.030 283 V CA -0.644 61.467 62.300 -0.315 0.000 0.844 283 V CB 0.744 32.245 31.823 -0.537 0.000 1.015 283 V HN 0.580 nan 8.190 nan 0.000 0.460 284 L N 4.409 125.551 121.223 -0.136 0.000 2.416 284 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 284 L C 1.096 177.917 176.870 -0.082 0.000 1.161 284 L CA 0.391 55.206 54.840 -0.042 0.000 0.845 284 L CB 0.572 42.638 42.059 0.011 0.000 1.119 284 L HN 0.677 nan 8.230 nan 0.000 0.464 285 E N 0.487 120.673 120.200 -0.024 0.000 2.399 285 E HA 0.079 4.429 4.350 -0.000 0.000 0.206 285 E C -0.005 176.600 176.600 0.009 0.000 0.812 285 E CA 0.026 56.409 56.400 -0.028 0.000 1.138 285 E CB 1.155 30.841 29.700 -0.022 0.000 1.140 285 E HN 0.498 nan 8.360 nan 0.000 0.536 286 S N 0.845 116.586 115.700 0.068 0.000 2.614 286 S HA 0.573 5.043 4.470 -0.000 0.000 0.288 286 S C -1.398 173.312 174.600 0.183 0.000 1.137 286 S CA -0.661 57.593 58.200 0.090 0.000 0.992 286 S CB 0.563 63.824 63.200 0.101 0.000 1.026 286 S HN 0.097 nan 8.310 nan 0.000 0.486 287 L N 3.615 124.923 121.223 0.142 0.000 2.388 287 L HA 0.611 4.951 4.340 -0.000 0.000 0.264 287 L C -0.483 176.488 176.870 0.168 0.000 0.998 287 L CA -0.704 54.269 54.840 0.222 0.000 0.817 287 L CB 2.326 44.505 42.059 0.201 0.000 1.338 287 L HN 0.635 nan 8.230 nan 0.000 0.414 288 Q N 2.788 122.741 119.800 0.255 0.000 2.381 288 Q HA 0.510 4.850 4.340 -0.000 0.000 0.263 288 Q C -1.133 174.965 176.000 0.164 0.000 1.030 288 Q CA -0.488 55.425 55.803 0.184 0.000 0.772 288 Q CB 1.474 30.403 28.738 0.318 0.000 1.232 288 Q HN 0.551 nan 8.270 nan 0.000 0.476 289 I N 5.951 126.602 120.570 0.135 0.000 2.529 289 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 289 I C -1.937 174.251 176.117 0.118 0.000 1.082 289 I CA -2.195 59.201 61.300 0.160 0.000 1.406 289 I CB 0.877 38.965 38.000 0.147 0.000 1.405 289 I HN 0.491 nan 8.210 nan 0.000 0.548 290 P HA -0.003 nan 4.420 nan 0.000 0.260 290 P C 0.739 178.082 177.300 0.071 0.000 1.172 290 P CA 0.827 63.975 63.100 0.079 0.000 0.760 290 P CB 0.451 32.191 31.700 0.067 0.000 0.773 291 G N 2.041 110.874 108.800 0.054 0.000 2.339 291 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 291 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 291 G C -0.062 174.854 174.900 0.027 0.000 1.015 291 G CA -0.338 44.786 45.100 0.040 0.000 0.635 291 G HN 0.505 nan 8.290 nan 0.000 0.499 292 K N 1.049 121.464 120.400 0.025 0.000 2.221 292 K HA 0.609 4.929 4.320 -0.000 0.000 0.243 292 K C 0.207 176.789 176.600 -0.030 0.000 0.968 292 K CA -0.791 55.494 56.287 -0.003 0.000 0.846 292 K CB 1.593 34.091 32.500 -0.004 0.000 1.141 292 K HN 0.322 nan 8.250 nan 0.000 0.434 293 K N 0.738 121.096 120.400 -0.070 0.000 2.276 293 K HA 0.201 4.521 4.320 -0.000 0.000 0.259 293 K C 0.146 176.633 176.600 -0.188 0.000 1.001 293 K CA -0.172 56.026 56.287 -0.149 0.000 0.927 293 K CB 0.415 32.819 32.500 -0.159 0.000 0.969 293 K HN 0.707 nan 8.250 nan 0.000 0.490 294 A N 2.740 125.337 122.820 -0.371 0.000 2.540 294 A HA 0.131 4.451 4.320 -0.000 0.000 0.239 294 A C -0.279 177.160 177.584 -0.241 0.000 1.061 294 A CA 0.247 52.038 52.037 -0.411 0.000 0.758 294 A CB -0.224 18.182 19.000 -0.990 0.000 0.991 294 A HN 0.562 nan 8.150 nan 0.000 0.502 295 L N 3.550 124.695 121.223 -0.130 0.000 2.354 295 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 295 L C -2.276 174.560 176.870 -0.057 0.000 1.005 295 L CA -2.391 52.397 54.840 -0.087 0.000 0.819 295 L CB 2.324 44.347 42.059 -0.060 0.000 1.311 295 L HN 0.421 nan 8.230 nan 0.000 0.423 296 P HA -0.068 nan 4.420 nan 0.000 0.266 296 P C 0.914 178.188 177.300 -0.044 0.000 1.193 296 P CA -0.209 62.869 63.100 -0.037 0.000 0.770 296 P CB 0.494 32.173 31.700 -0.034 0.000 0.836 297 V N 1.191 121.074 119.914 -0.052 0.000 2.594 297 V HA -0.286 3.833 4.120 -0.000 0.000 0.253 297 V C 2.167 178.219 176.094 -0.069 0.000 1.069 297 V CA 1.879 64.127 62.300 -0.086 0.000 1.082 297 V CB -1.629 30.122 31.823 -0.119 0.000 0.680 297 V HN 0.551 nan 8.190 nan 0.000 0.469 298 Q N 0.748 120.523 119.800 -0.043 0.000 2.077 298 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 298 Q C 1.953 177.933 176.000 -0.033 0.000 0.989 298 Q CA 2.589 58.375 55.803 -0.028 0.000 0.853 298 Q CB -0.250 28.477 28.738 -0.019 0.000 0.907 298 Q HN 0.705 nan 8.270 nan 0.000 0.418 299 D N 0.323 120.700 120.400 -0.038 0.000 2.144 299 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 299 D C 1.900 178.171 176.300 -0.048 0.000 0.978 299 D CA 0.847 54.823 54.000 -0.041 0.000 0.833 299 D CB -0.105 40.669 40.800 -0.043 0.000 0.961 299 D HN 0.340 nan 8.370 nan 0.000 0.470 300 I N 0.535 121.072 120.570 -0.055 0.000 2.286 300 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 300 I C 2.251 178.344 176.117 -0.040 0.000 1.115 300 I CA 0.798 62.065 61.300 -0.054 0.000 1.392 300 I CB -0.493 37.459 38.000 -0.080 0.000 1.065 300 I HN 0.060 nan 8.210 nan 0.000 0.418 301 L N 0.228 121.429 121.223 -0.038 0.000 2.313 301 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 301 L C 2.215 179.081 176.870 -0.007 0.000 1.119 301 L CA 0.419 55.262 54.840 0.004 0.000 0.809 301 L CB -0.527 41.534 42.059 0.004 0.000 0.933 301 L HN 0.258 nan 8.230 nan 0.000 0.449 302 N N 0.804 119.488 118.700 -0.027 0.000 2.028 302 N HA -0.150 4.590 4.740 -0.000 0.000 0.194 302 N C 1.930 177.409 175.510 -0.052 0.000 1.050 302 N CA 1.699 54.730 53.050 -0.032 0.000 0.848 302 N CB -0.442 38.025 38.487 -0.033 0.000 1.038 302 N HN 0.267 nan 8.380 nan 0.000 0.423 303 A N 1.108 123.882 122.820 -0.076 0.000 1.841 303 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 303 A C 1.287 178.764 177.584 -0.178 0.000 1.199 303 A CA 1.506 53.471 52.037 -0.119 0.000 0.621 303 A CB -0.352 18.565 19.000 -0.139 0.000 0.835 303 A HN 0.312 nan 8.150 nan 0.000 0.445 304 R N -1.140 119.220 120.500 -0.233 0.000 3.026 304 R HA 0.473 4.813 4.340 -0.000 0.000 0.317 304 R C 0.979 177.196 176.300 -0.138 0.000 1.278 304 R CA 0.415 56.271 56.100 -0.408 0.000 1.407 304 R CB 0.478 30.144 30.300 -1.058 0.000 1.368 304 R HN 0.448 nan 8.270 nan 0.000 0.612 305 A N 0.341 123.147 122.820 -0.024 0.000 2.084 305 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 305 A C 1.377 179.030 177.584 0.114 0.000 1.161 305 A CA 1.544 53.631 52.037 0.082 0.000 0.653 305 A CB -0.088 18.941 19.000 0.047 0.000 0.802 305 A HN 0.316 nan 8.150 nan 0.000 0.457 306 D N -1.196 119.240 120.400 0.060 0.000 2.178 306 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 306 D C 1.445 177.884 176.300 0.232 0.000 0.974 306 D CA 0.867 54.945 54.000 0.129 0.000 0.841 306 D CB -0.249 40.637 40.800 0.144 0.000 0.953 306 D HN 0.717 nan 8.370 nan 0.000 0.478 307 W N -0.263 120.972 121.300 -0.109 0.000 2.519 307 W HA 0.076 4.736 4.660 -0.000 0.000 0.266 307 W C 0.642 176.808 176.519 -0.589 0.000 1.253 307 W CA -0.003 57.106 57.345 -0.393 0.000 1.274 307 W CB -0.817 28.277 29.460 -0.609 0.000 1.114 307 W HN -0.075 nan 8.180 nan 0.000 0.596 308 F N 0.597 120.697 119.950 0.250 0.000 2.761 308 F HA 0.207 4.734 4.527 -0.000 0.000 0.367 308 F C 0.776 176.626 175.800 0.084 0.000 1.386 308 F CA -1.126 56.965 58.000 0.151 0.000 1.177 308 F CB -0.582 38.505 39.000 0.146 0.000 1.092 308 F HN -0.361 nan 8.300 nan 0.000 0.517 309 S N -0.216 115.586 115.700 0.170 0.000 2.565 309 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 309 S C 0.039 174.687 174.600 0.080 0.000 1.309 309 S CA -0.718 57.549 58.200 0.112 0.000 1.043 309 S CB 1.375 64.620 63.200 0.075 0.000 0.939 309 S HN 0.033 nan 8.310 nan 0.000 0.504 310 V N 3.936 123.886 119.914 0.061 0.000 2.617 310 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 310 V C 1.750 177.852 176.094 0.014 0.000 1.040 310 V CA 1.433 63.753 62.300 0.033 0.000 1.149 310 V CB -0.271 31.562 31.823 0.018 0.000 0.914 310 V HN 1.480 nan 8.190 nan 0.000 0.487 311 G N 3.676 112.474 108.800 -0.003 0.000 2.234 311 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 311 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 311 G C 0.439 175.327 174.900 -0.020 0.000 0.997 311 G CA 0.283 45.375 45.100 -0.013 0.000 0.623 311 G HN 1.277 nan 8.290 nan 0.000 0.514 312 S N -0.306 115.386 115.700 -0.014 0.000 2.614 312 S HA 0.623 5.093 4.470 -0.000 0.000 0.265 312 S C -0.045 174.519 174.600 -0.061 0.000 1.303 312 S CA 0.441 58.626 58.200 -0.026 0.000 1.000 312 S CB 1.910 65.103 63.200 -0.011 0.000 0.935 312 S HN 0.729 nan 8.310 nan 0.000 0.551 313 Q N 0.910 120.666 119.800 -0.073 0.000 2.325 313 Q HA 0.492 4.832 4.340 -0.000 0.000 0.270 313 Q C -1.267 174.659 176.000 -0.125 0.000 1.020 313 Q CA -0.628 55.106 55.803 -0.115 0.000 0.785 313 Q CB 1.076 29.768 28.738 -0.076 0.000 1.259 313 Q HN 0.772 nan 8.270 nan 0.000 0.452 314 L N 2.050 123.126 121.223 -0.245 0.000 2.418 314 L HA 0.405 4.745 4.340 -0.000 0.000 0.265 314 L C 0.522 177.402 176.870 0.016 0.000 1.143 314 L CA -0.276 54.471 54.840 -0.155 0.000 0.809 314 L CB 1.238 43.055 42.059 -0.403 0.000 1.124 314 L HN 0.722 nan 8.230 nan 0.000 0.456 315 S N 0.000 115.846 115.700 0.244 0.000 2.498 315 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 315 S CA 0.000 58.387 58.200 0.311 0.000 1.107 315 S CB 0.000 63.300 63.200 0.166 0.000 0.593 315 S HN 0.000 nan 8.310 nan 0.000 0.517