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 1k23_1_D DATA FIRST_RESID 2 DATA SEQUENCE EKILIFGHQN PDTDTICSAI AYADLKNKLG FNAEPVRLGQ VNGETQYALD DATA SEQUENCE YFKQESPRLV ETAANEVNGV ILVDHNERQQ SIKDIEEVQV LEVIDHHRIA DATA SEQUENCE NFETAEPLYY RAEPVGCTAT ILNKXYKENN VKIEKEIAGL XLSAIISDSL DATA SEQUENCE LFKSPTCTDQ DVAAAKELAE IAGVDAEEYG LNXLKAGADL SKXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXIAQVNT VDIEDVXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE LVITDILEND SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XVSRKKQVVP DATA SEQUENCE VLTDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.630 176.600 0.050 0.000 1.382 2 E CA 0.000 56.423 56.400 0.039 0.000 0.976 2 E CB 0.000 29.727 29.700 0.045 0.000 0.812 3 K N 3.518 123.943 120.400 0.041 0.000 2.249 3 K HA 0.461 4.782 4.320 0.000 0.000 0.280 3 K C -0.448 176.179 176.600 0.045 0.000 1.033 3 K CA -0.226 56.087 56.287 0.043 0.000 0.946 3 K CB 0.560 33.081 32.500 0.036 0.000 1.005 3 K HN 0.356 nan 8.250 nan 0.000 0.469 4 I N 3.819 124.413 120.570 0.040 0.000 2.603 4 I HA 0.270 4.440 4.170 0.000 0.000 0.300 4 I C -1.002 175.139 176.117 0.039 0.000 1.017 4 I CA -1.307 60.009 61.300 0.027 0.000 1.098 4 I CB 1.714 39.704 38.000 -0.017 0.000 1.279 4 I HN 0.386 nan 8.210 nan 0.000 0.437 5 L N 6.097 127.361 121.223 0.068 0.000 2.305 5 L HA 0.542 4.882 4.340 0.000 0.000 0.284 5 L C -0.515 176.402 176.870 0.079 0.000 1.013 5 L CA -0.193 54.731 54.840 0.141 0.000 0.819 5 L CB 1.322 43.540 42.059 0.266 0.000 1.227 5 L HN 0.348 nan 8.230 nan 0.000 0.417 6 I N 5.491 126.102 120.570 0.069 0.000 2.378 6 I HA 0.539 4.709 4.170 0.000 0.000 0.291 6 I C -0.845 175.329 176.117 0.096 0.000 0.992 6 I CA -0.608 60.665 61.300 -0.046 0.000 1.154 6 I CB 1.043 39.032 38.000 -0.017 0.000 1.315 6 I HN 0.496 nan 8.210 nan 0.000 0.448 7 F N 3.385 123.383 119.950 0.081 0.000 2.693 7 F HA 0.850 5.377 4.527 0.000 0.000 0.309 7 F C -0.069 175.803 175.800 0.119 0.000 1.129 7 F CA -0.932 57.109 58.000 0.069 0.000 0.948 7 F CB 0.508 39.535 39.000 0.046 0.000 1.315 7 F HN 0.424 nan 8.300 nan 0.000 0.447 8 G N -0.468 108.501 108.800 0.281 0.000 2.641 8 G HA2 0.508 4.468 3.960 0.000 0.000 0.239 8 G HA3 0.508 4.468 3.960 0.000 0.000 0.239 8 G C -0.940 173.826 174.900 -0.222 0.000 1.402 8 G CA -0.355 44.807 45.100 0.102 0.000 1.046 8 G HN 1.108 nan 8.290 nan 0.000 0.565 9 H N -1.456 117.319 119.070 -0.492 0.000 2.548 9 H HA 0.498 5.054 4.556 0.000 0.000 0.366 9 H C 0.356 175.546 175.328 -0.231 0.000 1.433 9 H CA -0.527 55.152 56.048 -0.615 0.000 1.443 9 H CB 0.172 29.643 29.762 -0.485 0.000 1.594 9 H HN 0.404 nan 8.280 nan 0.000 0.608 10 Q N -0.136 119.679 119.800 0.025 0.000 2.396 10 Q HA 0.110 4.450 4.340 0.000 0.000 0.221 10 Q C -0.143 175.937 176.000 0.132 0.000 1.025 10 Q CA -0.579 55.239 55.803 0.025 0.000 0.946 10 Q CB 0.350 29.095 28.738 0.012 0.000 1.224 10 Q HN 0.677 nan 8.270 nan 0.000 0.539 11 N N 0.470 119.203 118.700 0.055 0.000 2.696 11 N HA -0.113 4.627 4.740 0.000 0.000 0.256 11 N C -2.497 173.075 175.510 0.103 0.000 1.031 11 N CA 0.361 53.453 53.050 0.071 0.000 0.730 11 N CB -1.386 37.147 38.487 0.076 0.000 0.894 11 N HN 0.470 nan 8.380 nan 0.000 0.544 12 P HA -0.042 nan 4.420 nan 0.000 0.258 12 P C -0.008 177.278 177.300 -0.023 0.000 1.172 12 P CA 0.552 63.577 63.100 -0.125 0.000 0.762 12 P CB 0.444 32.080 31.700 -0.107 0.000 0.764 13 D N 1.473 121.865 120.400 -0.014 0.000 2.437 13 D HA 0.144 4.784 4.640 0.000 0.000 0.259 13 D C 1.047 177.369 176.300 0.036 0.000 1.118 13 D CA -0.686 53.359 54.000 0.074 0.000 1.017 13 D CB -0.465 40.445 40.800 0.184 0.000 1.120 13 D HN 0.135 nan 8.370 nan 0.000 0.541 14 T N -0.787 113.802 114.554 0.059 0.000 2.881 14 T HA -0.157 4.193 4.350 0.000 0.000 0.270 14 T C 1.058 175.792 174.700 0.057 0.000 1.068 14 T CA 1.490 63.625 62.100 0.058 0.000 1.131 14 T CB -0.243 68.664 68.868 0.066 0.000 0.871 14 T HN 0.468 nan 8.240 nan 0.000 0.479 15 D N 0.857 121.302 120.400 0.076 0.000 2.084 15 D HA -0.064 4.576 4.640 0.000 0.000 0.196 15 D C 2.317 178.654 176.300 0.062 0.000 0.985 15 D CA 1.136 55.189 54.000 0.088 0.000 0.826 15 D CB -0.475 40.425 40.800 0.166 0.000 0.978 15 D HN 0.180 nan 8.370 nan 0.000 0.456 16 T N 0.661 115.221 114.554 0.010 0.000 2.737 16 T HA -0.118 4.232 4.350 0.000 0.000 0.269 16 T C 1.820 176.501 174.700 -0.032 0.000 1.040 16 T CA 0.714 62.759 62.100 -0.092 0.000 1.142 16 T CB 0.013 68.601 68.868 -0.466 0.000 0.861 16 T HN 0.140 nan 8.240 nan 0.000 0.456 17 I N 0.399 120.961 120.570 -0.013 0.000 2.270 17 I HA -0.050 4.120 4.170 0.000 0.000 0.239 17 I C 2.731 178.874 176.117 0.043 0.000 1.080 17 I CA 0.772 62.083 61.300 0.019 0.000 1.383 17 I CB -1.453 36.562 38.000 0.025 0.000 1.097 17 I HN 0.322 nan 8.210 nan 0.000 0.420 18 C N 0.651 119.978 119.300 0.045 0.000 2.432 18 C HA -0.116 4.344 4.460 0.000 0.000 0.277 18 C C 3.194 178.216 174.990 0.054 0.000 1.249 18 C CA 1.062 60.106 59.018 0.044 0.000 1.725 18 C CB -1.019 26.740 27.740 0.032 0.000 2.028 18 C HN 0.497 nan 8.230 nan 0.000 0.477 19 S N 0.863 116.597 115.700 0.058 0.000 2.383 19 S HA -0.132 4.338 4.470 0.000 0.000 0.229 19 S C 2.164 176.825 174.600 0.102 0.000 1.030 19 S CA 1.381 59.623 58.200 0.072 0.000 1.002 19 S CB -0.461 62.773 63.200 0.057 0.000 0.829 19 S HN 0.716 nan 8.310 nan 0.000 0.467 20 A N 1.490 124.365 122.820 0.092 0.000 1.877 20 A HA -0.059 4.261 4.320 0.000 0.000 0.216 20 A C 2.063 179.708 177.584 0.102 0.000 1.186 20 A CA 1.286 53.386 52.037 0.105 0.000 0.620 20 A CB -0.710 18.351 19.000 0.102 0.000 0.822 20 A HN 0.492 nan 8.150 nan 0.000 0.443 21 I N -0.276 120.345 120.570 0.085 0.000 2.226 21 I HA -0.274 3.896 4.170 0.000 0.000 0.245 21 I C 2.994 179.167 176.117 0.095 0.000 1.100 21 I CA 1.019 62.364 61.300 0.075 0.000 1.374 21 I CB -0.417 37.620 38.000 0.061 0.000 1.057 21 I HN 0.366 nan 8.210 nan 0.000 0.413 22 A N 0.334 123.226 122.820 0.119 0.000 1.865 22 A HA -0.292 4.028 4.320 0.000 0.000 0.217 22 A C 2.340 180.072 177.584 0.248 0.000 1.191 22 A CA 1.744 53.892 52.037 0.186 0.000 0.623 22 A CB -1.128 17.980 19.000 0.181 0.000 0.826 22 A HN 0.473 nan 8.150 nan 0.000 0.444 23 Y N 0.599 120.916 120.300 0.029 0.000 2.242 23 Y HA -0.017 4.534 4.550 0.000 0.000 0.291 23 Y C 2.715 178.575 175.900 -0.066 0.000 1.137 23 Y CA 0.550 58.617 58.100 -0.056 0.000 1.181 23 Y CB -0.802 37.612 38.460 -0.077 0.000 0.989 23 Y HN 0.324 nan 8.280 nan 0.000 0.527 24 A N -0.196 122.600 122.820 -0.040 0.000 1.908 24 A HA -0.251 4.069 4.320 0.000 0.000 0.218 24 A C 2.038 179.569 177.584 -0.088 0.000 1.181 24 A CA 2.070 54.040 52.037 -0.111 0.000 0.627 24 A CB -1.039 17.950 19.000 -0.018 0.000 0.818 24 A HN 0.532 nan 8.150 nan 0.000 0.445 25 D N -0.371 120.031 120.400 0.004 0.000 2.078 25 D HA -0.165 4.475 4.640 0.000 0.000 0.193 25 D C 1.876 178.179 176.300 0.005 0.000 0.990 25 D CA 1.387 55.415 54.000 0.046 0.000 0.827 25 D CB -0.299 40.584 40.800 0.138 0.000 0.975 25 D HN 0.303 nan 8.370 nan 0.000 0.451 26 L N -0.068 121.125 121.223 -0.050 0.000 2.021 26 L HA -0.234 4.106 4.340 0.000 0.000 0.215 26 L C 2.311 179.044 176.870 -0.228 0.000 1.074 26 L CA 1.530 56.219 54.840 -0.251 0.000 0.760 26 L CB -0.355 41.382 42.059 -0.536 0.000 0.889 26 L HN 0.105 nan 8.230 nan 0.000 0.433 27 K N 0.078 120.256 120.400 -0.369 0.000 2.009 27 K HA -0.176 4.144 4.320 0.000 0.000 0.210 27 K C 1.824 178.413 176.600 -0.018 0.000 1.049 27 K CA 1.558 57.637 56.287 -0.347 0.000 0.929 27 K CB -0.665 31.494 32.500 -0.569 0.000 0.714 27 K HN 0.468 nan 8.250 nan 0.000 0.440 28 N N 1.055 119.738 118.700 -0.030 0.000 2.120 28 N HA -0.132 4.608 4.740 0.000 0.000 0.188 28 N C 1.489 177.021 175.510 0.036 0.000 1.024 28 N CA 0.925 53.995 53.050 0.033 0.000 0.852 28 N CB -0.098 38.397 38.487 0.012 0.000 1.003 28 N HN 0.157 nan 8.380 nan 0.000 0.424 29 K N 0.927 121.341 120.400 0.024 0.000 2.360 29 K HA 0.001 4.321 4.320 0.000 0.000 0.201 29 K C 1.419 178.037 176.600 0.030 0.000 1.046 29 K CA 0.402 56.707 56.287 0.031 0.000 0.945 29 K CB -0.093 32.438 32.500 0.052 0.000 0.750 29 K HN 0.311 nan 8.250 nan 0.000 0.464 30 L N -0.028 121.233 121.223 0.063 0.000 2.653 30 L HA 0.146 4.486 4.340 0.000 0.000 0.231 30 L C 0.744 177.625 176.870 0.020 0.000 1.153 30 L CA 0.080 54.977 54.840 0.095 0.000 0.933 30 L CB 0.036 42.202 42.059 0.179 0.000 1.175 30 L HN 0.298 nan 8.230 nan 0.000 0.473 31 G N -0.489 108.283 108.800 -0.047 0.000 2.132 31 G HA2 -0.271 3.689 3.960 0.000 0.000 0.228 31 G HA3 -0.271 3.689 3.960 0.000 0.000 0.228 31 G C -0.076 174.567 174.900 -0.428 0.000 1.000 31 G CA -0.347 44.609 45.100 -0.240 0.000 0.693 31 G HN 0.177 nan 8.290 nan 0.000 0.515 32 F N -0.413 119.488 119.950 -0.082 0.000 2.525 32 F HA 0.707 5.234 4.527 0.000 0.000 0.346 32 F C 0.638 176.396 175.800 -0.071 0.000 1.072 32 F CA -1.369 56.581 58.000 -0.083 0.000 1.033 32 F CB 1.129 40.058 39.000 -0.118 0.000 1.324 32 F HN -0.020 nan 8.300 nan 0.000 0.491 33 N N 0.676 119.470 118.700 0.157 0.000 2.898 33 N HA 0.558 5.298 4.740 0.000 0.000 0.245 33 N C -1.587 173.955 175.510 0.053 0.000 1.185 33 N CA -0.062 53.030 53.050 0.069 0.000 0.879 33 N CB 0.505 39.018 38.487 0.043 0.000 1.157 33 N HN 0.710 nan 8.380 nan 0.000 0.503 34 A N 1.549 124.384 122.820 0.025 0.000 2.355 34 A HA 0.673 4.993 4.320 0.000 0.000 0.324 34 A C -0.718 176.866 177.584 0.000 0.000 1.117 34 A CA -0.682 51.347 52.037 -0.012 0.000 0.785 34 A CB 1.198 20.143 19.000 -0.092 0.000 1.254 34 A HN 0.536 nan 8.150 nan 0.000 0.453 35 E N 1.886 122.096 120.200 0.016 0.000 2.246 35 E HA 0.478 4.828 4.350 0.000 0.000 0.266 35 E C -2.884 173.750 176.600 0.057 0.000 0.880 35 E CA -2.114 54.307 56.400 0.035 0.000 0.762 35 E CB 2.229 31.954 29.700 0.043 0.000 1.180 35 E HN 0.345 nan 8.360 nan 0.000 0.416 36 P HA 0.121 nan 4.420 nan 0.000 0.271 36 P C -1.147 176.211 177.300 0.097 0.000 1.216 36 P CA -0.224 62.924 63.100 0.080 0.000 0.771 36 P CB 0.937 32.676 31.700 0.065 0.000 0.864 37 V N 3.883 123.885 119.914 0.147 0.000 2.971 37 V HA 0.532 4.652 4.120 0.000 0.000 0.309 37 V C 0.008 176.171 176.094 0.115 0.000 1.130 37 V CA -0.785 61.589 62.300 0.123 0.000 0.964 37 V CB 2.490 34.396 31.823 0.139 0.000 1.029 37 V HN 0.546 nan 8.190 nan 0.000 0.427 38 R N 3.441 123.958 120.500 0.028 0.000 2.787 38 R HA 0.757 5.097 4.340 0.000 0.000 0.271 38 R C -0.720 175.530 176.300 -0.084 0.000 0.993 38 R CA -0.827 55.268 56.100 -0.010 0.000 0.993 38 R CB 1.594 31.889 30.300 -0.010 0.000 1.155 38 R HN 0.574 nan 8.270 nan 0.000 0.486 39 L N 0.233 121.391 121.223 -0.108 0.000 2.808 39 L HA 0.433 4.773 4.340 0.000 0.000 0.246 39 L C 0.512 177.331 176.870 -0.086 0.000 1.153 39 L CA 0.008 54.762 54.840 -0.143 0.000 0.956 39 L CB 0.887 42.833 42.059 -0.188 0.000 1.270 39 L HN 0.994 nan 8.230 nan 0.000 0.528 40 G N -0.975 107.789 108.800 -0.060 0.000 2.634 40 G HA2 0.429 4.389 3.960 0.000 0.000 0.309 40 G HA3 0.429 4.389 3.960 0.000 0.000 0.309 40 G C -1.677 173.209 174.900 -0.022 0.000 1.299 40 G CA -0.516 44.562 45.100 -0.036 0.000 0.798 40 G HN -0.134 nan 8.290 nan 0.000 0.490 41 Q N -0.239 119.555 119.800 -0.011 0.000 2.327 41 Q HA 0.482 4.823 4.340 0.000 0.000 0.254 41 Q C 0.178 176.181 176.000 0.005 0.000 0.952 41 Q CA -0.268 55.534 55.803 -0.001 0.000 0.884 41 Q CB 1.681 30.421 28.738 0.003 0.000 1.224 41 Q HN 0.328 nan 8.270 nan 0.000 0.422 42 V N 3.652 123.573 119.914 0.012 0.000 2.455 42 V HA 0.125 4.245 4.120 0.000 0.000 0.273 42 V C 0.215 176.327 176.094 0.029 0.000 1.045 42 V CA -0.823 61.490 62.300 0.022 0.000 0.976 42 V CB 0.005 31.846 31.823 0.030 0.000 0.993 42 V HN 0.853 nan 8.190 nan 0.000 0.475 43 N N 4.280 122.999 118.700 0.032 0.000 2.381 43 N HA 0.254 4.994 4.740 0.000 0.000 0.254 43 N C 1.414 176.952 175.510 0.047 0.000 1.264 43 N CA 0.137 53.208 53.050 0.034 0.000 0.942 43 N CB 0.662 39.167 38.487 0.030 0.000 1.190 43 N HN 0.460 nan 8.380 nan 0.000 0.495 44 G N -0.440 108.386 108.800 0.043 0.000 2.469 44 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 44 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 44 G C 1.100 176.047 174.900 0.078 0.000 1.150 44 G CA 0.958 46.093 45.100 0.057 0.000 0.763 44 G HN 0.815 nan 8.290 nan 0.000 0.561 45 E N -0.221 120.008 120.200 0.049 0.000 2.038 45 E HA -0.154 4.196 4.350 0.000 0.000 0.195 45 E C 2.704 179.369 176.600 0.109 0.000 1.000 45 E CA 1.684 58.111 56.400 0.045 0.000 0.803 45 E CB -0.198 29.509 29.700 0.012 0.000 0.750 45 E HN 0.400 nan 8.360 nan 0.000 0.448 46 T N 1.463 116.074 114.554 0.094 0.000 2.652 46 T HA -0.208 4.142 4.350 0.000 0.000 0.267 46 T C 1.836 176.623 174.700 0.145 0.000 1.039 46 T CA 1.292 63.458 62.100 0.110 0.000 1.153 46 T CB -0.290 68.623 68.868 0.075 0.000 0.863 46 T HN 0.162 nan 8.240 nan 0.000 0.428 47 Q N 0.228 120.104 119.800 0.127 0.000 1.998 47 Q HA -0.193 4.147 4.340 0.000 0.000 0.209 47 Q C 2.043 178.149 176.000 0.176 0.000 1.002 47 Q CA 2.015 57.895 55.803 0.128 0.000 0.858 47 Q CB -0.955 27.846 28.738 0.105 0.000 0.932 47 Q HN 0.708 nan 8.270 nan 0.000 0.416 48 Y N 0.739 121.091 120.300 0.086 0.000 2.132 48 Y HA -0.349 4.201 4.550 0.000 0.000 0.280 48 Y C 2.181 178.216 175.900 0.225 0.000 1.193 48 Y CA 2.313 60.481 58.100 0.113 0.000 1.157 48 Y CB -0.370 38.114 38.460 0.040 0.000 0.966 48 Y HN 0.189 nan 8.280 nan 0.000 0.511 49 A N -0.123 122.937 122.820 0.400 0.000 1.897 49 A HA -0.102 4.218 4.320 0.000 0.000 0.215 49 A C 2.273 180.100 177.584 0.405 0.000 1.181 49 A CA 1.575 53.915 52.037 0.504 0.000 0.620 49 A CB -0.995 18.276 19.000 0.452 0.000 0.821 49 A HN 0.550 nan 8.150 nan 0.000 0.443 50 L N -0.390 120.980 121.223 0.244 0.000 2.017 50 L HA -0.192 4.148 4.340 0.000 0.000 0.208 50 L C 2.165 179.122 176.870 0.145 0.000 1.073 50 L CA 1.555 56.504 54.840 0.181 0.000 0.745 50 L CB -0.666 41.464 42.059 0.118 0.000 0.894 50 L HN 0.376 nan 8.230 nan 0.000 0.432 51 D N -0.781 119.668 120.400 0.082 0.000 2.084 51 D HA -0.237 4.403 4.640 0.000 0.000 0.196 51 D C 1.979 178.241 176.300 -0.063 0.000 0.985 51 D CA 1.374 55.371 54.000 -0.005 0.000 0.826 51 D CB -0.296 40.475 40.800 -0.049 0.000 0.978 51 D HN 0.296 nan 8.370 nan 0.000 0.456 52 Y N 0.329 120.488 120.300 -0.235 0.000 2.193 52 Y HA -0.249 4.301 4.550 0.000 0.000 0.285 52 Y C 1.339 176.973 175.900 -0.442 0.000 1.166 52 Y CA 1.501 59.362 58.100 -0.398 0.000 1.181 52 Y CB -0.194 37.986 38.460 -0.467 0.000 0.976 52 Y HN -0.141 nan 8.280 nan 0.000 0.520 53 F N 0.869 120.906 119.950 0.145 0.000 2.730 53 F HA 0.243 4.770 4.527 0.000 0.000 0.295 53 F C 0.270 176.073 175.800 0.005 0.000 1.143 53 F CA -0.463 57.583 58.000 0.076 0.000 1.367 53 F CB -0.281 38.775 39.000 0.093 0.000 0.970 53 F HN -0.231 nan 8.300 nan 0.000 0.514 54 K N 1.316 121.755 120.400 0.065 0.000 3.730 54 K HA -0.222 4.098 4.320 0.000 0.000 0.276 54 K C -0.623 176.020 176.600 0.072 0.000 0.904 54 K CA 0.265 56.572 56.287 0.033 0.000 0.741 54 K CB -1.030 31.467 32.500 -0.005 0.000 1.542 54 K HN 0.264 nan 8.250 nan 0.000 0.446 55 Q N 1.173 121.027 119.800 0.090 0.000 2.337 55 Q HA 0.225 4.565 4.340 0.000 0.000 0.270 55 Q C -0.528 175.509 176.000 0.061 0.000 1.043 55 Q CA -0.828 55.024 55.803 0.081 0.000 0.794 55 Q CB 2.096 30.895 28.738 0.102 0.000 1.281 55 Q HN 0.230 nan 8.270 nan 0.000 0.446 56 E N 0.861 121.089 120.200 0.047 0.000 2.384 56 E HA 0.052 4.402 4.350 0.000 0.000 0.266 56 E C -0.500 176.126 176.600 0.042 0.000 1.012 56 E CA 0.279 56.702 56.400 0.038 0.000 0.901 56 E CB 0.730 30.448 29.700 0.031 0.000 0.967 56 E HN 0.439 nan 8.360 nan 0.000 0.435 57 S N 6.260 121.983 115.700 0.038 0.000 2.481 57 S HA 0.160 4.630 4.470 0.000 0.000 0.282 57 S C -2.076 172.544 174.600 0.033 0.000 1.243 57 S CA -1.412 56.811 58.200 0.038 0.000 1.078 57 S CB 0.098 63.317 63.200 0.032 0.000 0.916 57 S HN 0.393 nan 8.310 nan 0.000 0.495 58 P HA -0.051 nan 4.420 nan 0.000 0.264 58 P C -0.190 177.126 177.300 0.027 0.000 1.179 58 P CA -0.095 63.027 63.100 0.037 0.000 0.763 58 P CB 0.332 32.060 31.700 0.047 0.000 0.806 59 R N 1.897 122.412 120.500 0.026 0.000 2.537 59 R HA 0.035 4.375 4.340 0.000 0.000 0.281 59 R C 0.265 176.566 176.300 0.002 0.000 0.988 59 R CA -0.376 55.733 56.100 0.015 0.000 1.077 59 R CB -0.102 30.209 30.300 0.017 0.000 0.932 59 R HN 0.404 nan 8.270 nan 0.000 0.409 60 L N 4.910 126.128 121.223 -0.008 0.000 2.397 60 L HA 0.299 4.639 4.340 0.000 0.000 0.271 60 L C -0.908 175.938 176.870 -0.040 0.000 1.148 60 L CA 0.274 55.099 54.840 -0.026 0.000 0.825 60 L CB 1.441 43.486 42.059 -0.023 0.000 1.117 60 L HN 0.362 nan 8.230 nan 0.000 0.456 61 V N 4.668 124.538 119.914 -0.074 0.000 2.971 61 V HA 0.351 4.471 4.120 0.000 0.000 0.309 61 V C 0.078 176.101 176.094 -0.117 0.000 1.130 61 V CA -0.443 61.801 62.300 -0.092 0.000 0.964 61 V CB 2.059 33.810 31.823 -0.120 0.000 1.029 61 V HN 0.928 nan 8.190 nan 0.000 0.427 62 E N 0.955 121.100 120.200 -0.091 0.000 2.372 62 E HA 0.190 4.540 4.350 0.000 0.000 0.201 62 E C 0.048 176.596 176.600 -0.087 0.000 0.938 62 E CA 0.611 56.961 56.400 -0.083 0.000 0.944 62 E CB 1.134 30.804 29.700 -0.050 0.000 0.937 62 E HN 0.861 nan 8.360 nan 0.000 0.495 63 T N -3.078 111.428 114.554 -0.080 0.000 2.868 63 T HA 0.655 5.005 4.350 0.000 0.000 0.306 63 T C 0.121 174.795 174.700 -0.045 0.000 1.224 63 T CA -0.488 61.578 62.100 -0.057 0.000 1.012 63 T CB 1.841 70.695 68.868 -0.023 0.000 1.221 63 T HN -0.081 nan 8.240 nan 0.000 0.499 64 A N 0.371 123.187 122.820 -0.006 0.000 2.074 64 A HA 0.746 5.066 4.320 0.000 0.000 0.200 64 A C 2.294 179.911 177.584 0.056 0.000 1.335 64 A CA 0.853 52.916 52.037 0.043 0.000 0.922 64 A CB -0.891 18.185 19.000 0.125 0.000 0.972 64 A HN 1.318 nan 8.150 nan 0.000 0.475 65 A N 2.290 125.139 122.820 0.049 0.000 1.927 65 A HA -0.304 4.016 4.320 0.000 0.000 0.220 65 A C 1.707 179.312 177.584 0.034 0.000 1.185 65 A CA 2.395 54.459 52.037 0.044 0.000 0.639 65 A CB -1.083 17.938 19.000 0.035 0.000 0.820 65 A HN 0.833 nan 8.150 nan 0.000 0.451 66 N N -0.727 117.988 118.700 0.025 0.000 2.453 66 N HA -0.085 4.655 4.740 0.000 0.000 0.183 66 N C 1.276 176.800 175.510 0.023 0.000 1.041 66 N CA 1.587 54.649 53.050 0.020 0.000 0.900 66 N CB -0.199 38.295 38.487 0.012 0.000 0.961 66 N HN 0.709 nan 8.380 nan 0.000 0.443 67 E N -0.549 119.670 120.200 0.030 0.000 2.290 67 E HA 0.129 4.479 4.350 0.000 0.000 0.199 67 E C 0.204 176.829 176.600 0.041 0.000 0.912 67 E CA 0.389 56.809 56.400 0.034 0.000 0.924 67 E CB 0.794 30.516 29.700 0.036 0.000 0.901 67 E HN 0.295 nan 8.360 nan 0.000 0.487 68 V N -2.220 117.726 119.914 0.052 0.000 3.156 68 V HA 0.374 4.495 4.120 0.000 0.000 0.310 68 V C -0.289 175.838 176.094 0.055 0.000 1.234 68 V CA -0.884 61.449 62.300 0.055 0.000 1.065 68 V CB 1.729 33.594 31.823 0.069 0.000 1.088 68 V HN -0.048 nan 8.190 nan 0.000 0.451 69 N N -0.378 118.353 118.700 0.052 0.000 2.332 69 N HA 0.431 5.171 4.740 0.000 0.000 0.190 69 N C 0.481 176.023 175.510 0.054 0.000 1.117 69 N CA 0.583 53.661 53.050 0.048 0.000 0.883 69 N CB 1.026 39.537 38.487 0.039 0.000 1.089 69 N HN 0.992 nan 8.380 nan 0.000 0.480 70 G N 1.046 109.879 108.800 0.055 0.000 2.591 70 G HA2 0.551 4.511 3.960 0.000 0.000 0.306 70 G HA3 0.551 4.511 3.960 0.000 0.000 0.306 70 G C -0.880 174.050 174.900 0.049 0.000 1.334 70 G CA -0.432 44.697 45.100 0.049 0.000 0.981 70 G HN -0.011 nan 8.290 nan 0.000 0.491 71 V N -0.586 119.350 119.914 0.036 0.000 3.102 71 V HA 0.812 4.932 4.120 0.000 0.000 0.312 71 V C -0.637 175.392 176.094 -0.109 0.000 1.135 71 V CA -1.341 60.950 62.300 -0.014 0.000 1.022 71 V CB 2.017 33.868 31.823 0.047 0.000 1.056 71 V HN 0.662 nan 8.190 nan 0.000 0.436 72 I N 2.417 122.853 120.570 -0.224 0.000 2.447 72 I HA 0.449 4.619 4.170 0.000 0.000 0.287 72 I C -0.748 175.145 176.117 -0.373 0.000 1.023 72 I CA -0.508 60.669 61.300 -0.203 0.000 1.083 72 I CB 1.887 39.828 38.000 -0.099 0.000 1.245 72 I HN 0.482 nan 8.210 nan 0.000 0.434 73 L N 7.136 128.151 121.223 -0.348 0.000 2.312 73 L HA 0.613 4.954 4.340 0.000 0.000 0.281 73 L C -0.261 176.446 176.870 -0.272 0.000 1.070 73 L CA -0.874 53.720 54.840 -0.410 0.000 0.805 73 L CB 1.501 43.228 42.059 -0.554 0.000 1.174 73 L HN 0.364 nan 8.230 nan 0.000 0.434 74 V N -1.333 118.526 119.914 -0.090 0.000 2.823 74 V HA 0.518 4.638 4.120 0.000 0.000 0.312 74 V C -0.030 176.174 176.094 0.184 0.000 1.072 74 V CA -0.604 61.690 62.300 -0.010 0.000 0.937 74 V CB 1.615 33.449 31.823 0.019 0.000 1.013 74 V HN 0.869 nan 8.190 nan 0.000 0.430 75 D N 1.161 121.664 120.400 0.172 0.000 3.059 75 D HA -0.196 4.444 4.640 0.000 0.000 0.220 75 D C -0.008 176.463 176.300 0.285 0.000 1.169 75 D CA 2.200 56.392 54.000 0.321 0.000 0.902 75 D CB -1.183 39.825 40.800 0.346 0.000 1.116 75 D HN 1.633 nan 8.370 nan 0.000 0.417 76 H N -2.945 116.101 119.070 -0.040 0.000 2.904 76 H HA 0.419 4.975 4.556 0.000 0.000 0.290 76 H C 0.127 175.358 175.328 -0.161 0.000 1.437 76 H CA -0.050 55.916 56.048 -0.136 0.000 1.147 76 H CB -0.026 29.714 29.762 -0.038 0.000 1.824 76 H HN 0.090 nan 8.280 nan 0.000 0.505 77 N N -1.126 117.418 118.700 -0.261 0.000 1.895 77 N HA 0.028 4.768 4.740 0.000 0.000 0.243 77 N C -1.049 174.453 175.510 -0.013 0.000 1.350 77 N CA -0.271 52.545 53.050 -0.390 0.000 0.789 77 N CB 0.701 38.850 38.487 -0.562 0.000 1.195 77 N HN 0.491 nan 8.380 nan 0.000 0.489 78 E N 1.321 121.569 120.200 0.079 0.000 2.376 78 E HA 0.145 4.495 4.350 0.000 0.000 0.266 78 E C 0.315 177.035 176.600 0.201 0.000 1.009 78 E CA -0.276 56.213 56.400 0.148 0.000 0.902 78 E CB 1.273 31.020 29.700 0.078 0.000 0.972 78 E HN 0.244 nan 8.360 nan 0.000 0.439 79 R N 2.445 123.064 120.500 0.198 0.000 2.115 79 R HA -0.297 4.043 4.340 0.000 0.000 0.239 79 R C 2.161 178.547 176.300 0.145 0.000 1.133 79 R CA 2.223 58.430 56.100 0.178 0.000 0.935 79 R CB -0.360 30.015 30.300 0.125 0.000 0.853 79 R HN 0.546 nan 8.270 nan 0.000 0.433 80 Q N 0.809 120.669 119.800 0.099 0.000 2.197 80 Q HA -0.226 4.115 4.340 0.000 0.000 0.207 80 Q C 1.747 177.787 176.000 0.067 0.000 0.984 80 Q CA 1.706 57.550 55.803 0.067 0.000 0.869 80 Q CB -0.295 28.468 28.738 0.041 0.000 0.906 80 Q HN 0.492 nan 8.270 nan 0.000 0.426 81 Q N -0.078 119.776 119.800 0.089 0.000 2.432 81 Q HA 0.144 4.484 4.340 0.000 0.000 0.205 81 Q C 0.538 176.589 176.000 0.084 0.000 0.945 81 Q CA 0.198 56.038 55.803 0.062 0.000 0.924 81 Q CB 0.390 29.150 28.738 0.035 0.000 1.016 81 Q HN 0.210 nan 8.270 nan 0.000 0.503 82 S N -0.257 115.576 115.700 0.222 0.000 2.713 82 S HA 0.300 4.770 4.470 0.000 0.000 0.277 82 S C 0.280 174.985 174.600 0.174 0.000 1.168 82 S CA -0.759 57.640 58.200 0.332 0.000 0.994 82 S CB 0.423 63.919 63.200 0.494 0.000 1.054 82 S HN 0.268 nan 8.310 nan 0.000 0.555 83 I N 1.591 122.269 120.570 0.180 0.000 3.205 83 I HA -0.035 4.135 4.170 0.000 0.000 0.287 83 I C 1.683 177.817 176.117 0.027 0.000 1.266 83 I CA 0.399 61.685 61.300 -0.024 0.000 1.378 83 I CB 0.456 38.358 38.000 -0.163 0.000 1.347 83 I HN 0.805 nan 8.210 nan 0.000 0.603 84 K N 2.357 122.746 120.400 -0.018 0.000 2.001 84 K HA -0.169 4.152 4.320 0.000 0.000 0.208 84 K C 0.883 177.499 176.600 0.026 0.000 1.048 84 K CA 1.814 58.104 56.287 0.005 0.000 0.932 84 K CB -0.135 32.357 32.500 -0.014 0.000 0.715 84 K HN 0.809 nan 8.250 nan 0.000 0.437 85 D N 1.009 121.422 120.400 0.022 0.000 2.690 85 D HA -0.061 4.579 4.640 0.000 0.000 0.236 85 D C 1.276 177.618 176.300 0.070 0.000 1.218 85 D CA -0.123 53.899 54.000 0.038 0.000 0.829 85 D CB 0.116 40.931 40.800 0.025 0.000 1.009 85 D HN 0.207 nan 8.370 nan 0.000 0.482 86 I N 0.671 121.301 120.570 0.099 0.000 2.335 86 I HA -0.225 3.945 4.170 0.000 0.000 0.251 86 I C 1.937 178.117 176.117 0.105 0.000 1.129 86 I CA 1.292 62.680 61.300 0.147 0.000 1.402 86 I CB -0.064 38.052 38.000 0.194 0.000 1.069 86 I HN -0.078 nan 8.210 nan 0.000 0.424 87 E N 0.770 121.013 120.200 0.072 0.000 2.265 87 E HA -0.193 4.157 4.350 0.000 0.000 0.196 87 E C 1.653 178.277 176.600 0.039 0.000 0.996 87 E CA 1.134 57.561 56.400 0.045 0.000 0.832 87 E CB -0.097 29.622 29.700 0.032 0.000 0.756 87 E HN 0.604 nan 8.360 nan 0.000 0.491 88 E N -0.505 119.724 120.200 0.048 0.000 2.437 88 E HA 0.081 4.432 4.350 0.000 0.000 0.189 88 E C -0.252 176.379 176.600 0.051 0.000 1.054 88 E CA -0.051 56.374 56.400 0.042 0.000 0.874 88 E CB 0.719 30.441 29.700 0.036 0.000 1.011 88 E HN 0.096 nan 8.360 nan 0.000 0.474 89 V N -2.445 117.509 119.914 0.067 0.000 3.141 89 V HA 0.368 4.488 4.120 0.000 0.000 0.312 89 V C -0.718 175.417 176.094 0.068 0.000 1.157 89 V CA -1.323 61.022 62.300 0.074 0.000 1.041 89 V CB 1.888 33.776 31.823 0.107 0.000 1.071 89 V HN -0.101 nan 8.190 nan 0.000 0.441 90 Q N 0.734 120.571 119.800 0.062 0.000 2.303 90 Q HA 0.566 4.907 4.340 0.000 0.000 0.257 90 Q C -1.167 174.871 176.000 0.064 0.000 0.941 90 Q CA -0.623 55.212 55.803 0.053 0.000 0.931 90 Q CB 1.847 30.611 28.738 0.043 0.000 1.215 90 Q HN 0.773 nan 8.270 nan 0.000 0.437 91 V N 6.674 126.637 119.914 0.081 0.000 2.381 91 V HA -0.052 4.068 4.120 0.000 0.000 0.257 91 V C 1.075 177.222 176.094 0.089 0.000 1.057 91 V CA -0.014 62.346 62.300 0.101 0.000 1.013 91 V CB 0.334 32.288 31.823 0.218 0.000 1.069 91 V HN 0.889 nan 8.190 nan 0.000 0.484 92 L N 4.192 125.442 121.223 0.045 0.000 2.093 92 L HA 0.044 4.384 4.340 0.000 0.000 0.208 92 L C 1.137 178.048 176.870 0.069 0.000 1.085 92 L CA 1.310 56.174 54.840 0.040 0.000 0.755 92 L CB -0.612 41.443 42.059 -0.007 0.000 0.904 92 L HN 0.918 nan 8.230 nan 0.000 0.435 93 E N -3.084 117.144 120.200 0.047 0.000 2.416 93 E HA 0.566 4.916 4.350 0.000 0.000 0.280 93 E C -1.485 175.070 176.600 -0.075 0.000 1.055 93 E CA -0.781 55.662 56.400 0.072 0.000 0.825 93 E CB 1.905 31.707 29.700 0.171 0.000 1.312 93 E HN -0.298 nan 8.360 nan 0.000 0.452 94 V N 1.699 121.472 119.914 -0.235 0.000 2.623 94 V HA 0.389 4.509 4.120 0.000 0.000 0.304 94 V C -1.088 174.681 176.094 -0.542 0.000 1.054 94 V CA -0.790 61.197 62.300 -0.522 0.000 0.882 94 V CB 1.750 32.970 31.823 -1.004 0.000 1.002 94 V HN 0.591 nan 8.190 nan 0.000 0.424 95 I N 3.975 124.307 120.570 -0.395 0.000 2.382 95 I HA 0.625 4.795 4.170 0.000 0.000 0.285 95 I C -0.416 175.565 176.117 -0.227 0.000 1.007 95 I CA 0.006 61.112 61.300 -0.323 0.000 1.142 95 I CB 1.191 38.963 38.000 -0.381 0.000 1.289 95 I HN 0.763 nan 8.210 nan 0.000 0.453 96 D N 3.756 124.050 120.400 -0.177 0.000 2.664 96 D HA 0.479 5.119 4.640 0.000 0.000 0.292 96 D C -0.237 176.152 176.300 0.148 0.000 1.214 96 D CA -0.283 53.725 54.000 0.013 0.000 0.932 96 D CB 1.290 42.037 40.800 -0.088 0.000 1.420 96 D HN 0.637 nan 8.370 nan 0.000 0.471 97 H N -1.957 117.154 119.070 0.069 0.000 3.043 97 H HA 0.465 5.021 4.556 0.000 0.000 0.244 97 H C -0.806 174.375 175.328 -0.246 0.000 1.199 97 H CA -0.499 55.494 56.048 -0.092 0.000 0.956 97 H CB -0.408 29.258 29.762 -0.161 0.000 2.305 97 H HN 0.128 nan 8.280 nan 0.000 0.665 98 H N -0.015 118.962 119.070 -0.156 0.000 2.824 98 H HA 0.434 4.990 4.556 0.000 0.000 0.345 98 H C 0.203 175.498 175.328 -0.054 0.000 1.252 98 H CA -1.086 54.871 56.048 -0.152 0.000 1.246 98 H CB 0.810 30.452 29.762 -0.199 0.000 1.908 98 H HN 0.385 nan 8.280 nan 0.000 0.601 99 R N 0.654 121.213 120.500 0.098 0.000 2.863 99 R HA 0.216 4.556 4.340 0.000 0.000 0.273 99 R C -0.738 175.594 176.300 0.053 0.000 1.057 99 R CA 0.006 56.136 56.100 0.051 0.000 1.191 99 R CB 0.143 30.464 30.300 0.035 0.000 1.104 99 R HN 0.485 nan 8.270 nan 0.000 0.519 100 I N 0.758 121.345 120.570 0.029 0.000 2.362 100 I HA 0.528 4.698 4.170 0.000 0.000 0.289 100 I C -0.281 175.865 176.117 0.047 0.000 0.994 100 I CA -0.578 60.738 61.300 0.028 0.000 1.158 100 I CB 1.630 39.606 38.000 -0.039 0.000 1.315 100 I HN 0.883 nan 8.210 nan 0.000 0.451 101 A N 4.557 127.427 122.820 0.085 0.000 2.608 101 A HA 0.465 4.785 4.320 0.000 0.000 0.292 101 A C -0.280 177.383 177.584 0.132 0.000 1.066 101 A CA -0.709 51.380 52.037 0.087 0.000 0.676 101 A CB 1.141 20.171 19.000 0.050 0.000 1.277 101 A HN 0.733 nan 8.150 nan 0.000 0.413 102 N N -1.059 117.705 118.700 0.106 0.000 2.716 102 N HA -0.190 4.550 4.740 0.000 0.000 0.250 102 N C -0.821 174.808 175.510 0.198 0.000 1.033 102 N CA 1.989 55.105 53.050 0.110 0.000 0.727 102 N CB -1.093 37.449 38.487 0.091 0.000 0.950 102 N HN 0.906 nan 8.380 nan 0.000 0.541 103 F N 0.353 120.315 119.950 0.019 0.000 2.591 103 F HA 0.593 5.120 4.527 0.000 0.000 0.309 103 F C -0.720 175.087 175.800 0.012 0.000 1.098 103 F CA -0.761 57.257 58.000 0.030 0.000 0.937 103 F CB 1.909 40.941 39.000 0.053 0.000 1.250 103 F HN 0.066 nan 8.300 nan 0.000 0.447 104 E N 2.354 122.004 120.200 -0.917 0.000 2.388 104 E HA 0.466 4.816 4.350 0.000 0.000 0.282 104 E C -1.964 174.230 176.600 -0.677 0.000 1.026 104 E CA -0.669 55.385 56.400 -0.576 0.000 0.820 104 E CB 2.000 31.545 29.700 -0.259 0.000 1.226 104 E HN 0.731 nan 8.360 nan 0.000 0.432 105 T N -0.324 113.989 114.554 -0.402 0.000 2.900 105 T HA 0.711 5.061 4.350 0.000 0.000 0.295 105 T C 0.465 175.091 174.700 -0.123 0.000 1.044 105 T CA -0.110 61.841 62.100 -0.248 0.000 0.995 105 T CB 1.725 70.509 68.868 -0.139 0.000 1.072 105 T HN 0.437 nan 8.240 nan 0.000 0.473 106 A N 0.906 123.678 122.820 -0.080 0.000 2.030 106 A HA 0.419 4.739 4.320 0.000 0.000 0.215 106 A C 0.821 178.390 177.584 -0.024 0.000 1.164 106 A CA 0.604 52.613 52.037 -0.047 0.000 0.697 106 A CB -0.336 18.643 19.000 -0.035 0.000 0.827 106 A HN 0.759 nan 8.150 nan 0.000 0.457 107 E N -0.908 119.284 120.200 -0.012 0.000 2.339 107 E HA 0.573 4.924 4.350 0.000 0.000 0.262 107 E C -2.725 173.889 176.600 0.024 0.000 0.934 107 E CA -2.226 54.179 56.400 0.008 0.000 0.802 107 E CB 1.271 30.982 29.700 0.018 0.000 1.275 107 E HN 0.015 nan 8.360 nan 0.000 0.427 108 P HA 0.301 nan 4.420 nan 0.000 0.274 108 P C -1.176 176.174 177.300 0.083 0.000 1.260 108 P CA -0.358 62.774 63.100 0.053 0.000 0.793 108 P CB 0.399 32.128 31.700 0.048 0.000 1.048 109 L N -2.087 119.205 121.223 0.114 0.000 2.999 109 L HA 0.399 4.739 4.340 0.000 0.000 0.274 109 L C -1.721 175.262 176.870 0.189 0.000 1.044 109 L CA -1.242 53.691 54.840 0.154 0.000 0.943 109 L CB -0.196 41.971 42.059 0.179 0.000 1.522 109 L HN 0.303 nan 8.230 nan 0.000 0.400 110 Y N 1.382 121.723 120.300 0.068 0.000 2.650 110 Y HA 0.507 5.057 4.550 0.000 0.000 0.343 110 Y C -1.173 174.758 175.900 0.052 0.000 1.078 110 Y CA -0.228 57.901 58.100 0.050 0.000 1.356 110 Y CB 0.158 38.621 38.460 0.004 0.000 1.204 110 Y HN 0.549 nan 8.280 nan 0.000 0.508 111 Y N 6.407 126.559 120.300 -0.246 0.000 2.335 111 Y HA 0.501 5.052 4.550 0.000 0.000 0.339 111 Y C -0.377 175.295 175.900 -0.379 0.000 0.987 111 Y CA -0.779 57.189 58.100 -0.220 0.000 1.140 111 Y CB 0.607 39.005 38.460 -0.104 0.000 1.173 111 Y HN 0.568 nan 8.280 nan 0.000 0.486 112 R N 4.840 125.159 120.500 -0.301 0.000 2.545 112 R HA 0.722 5.062 4.340 0.000 0.000 0.289 112 R C -1.960 174.270 176.300 -0.116 0.000 1.327 112 R CA -0.395 55.580 56.100 -0.208 0.000 1.040 112 R CB 0.505 30.623 30.300 -0.303 0.000 1.176 112 R HN 0.694 nan 8.270 nan 0.000 0.518 113 A N 3.437 126.287 122.820 0.051 0.000 2.350 113 A HA 0.630 4.950 4.320 0.000 0.000 0.324 113 A C -0.910 176.699 177.584 0.041 0.000 1.118 113 A CA -0.624 51.454 52.037 0.068 0.000 0.783 113 A CB 1.310 20.445 19.000 0.225 0.000 1.236 113 A HN 0.747 nan 8.150 nan 0.000 0.457 114 E N 1.443 121.663 120.200 0.033 0.000 2.317 114 E HA 0.355 4.706 4.350 0.000 0.000 0.270 114 E C -2.541 174.076 176.600 0.028 0.000 0.885 114 E CA -1.869 54.541 56.400 0.017 0.000 0.760 114 E CB 2.253 31.951 29.700 -0.004 0.000 1.227 114 E HN 0.298 nan 8.360 nan 0.000 0.434 115 P HA -0.001 nan 4.420 nan 0.000 0.249 115 P C -0.394 176.912 177.300 0.009 0.000 1.686 115 P CA 0.194 63.302 63.100 0.013 0.000 0.873 115 P CB -0.305 31.398 31.700 0.005 0.000 1.828 116 V N -4.005 115.912 119.914 0.004 0.000 3.267 116 V HA 0.768 4.888 4.120 0.000 0.000 0.317 116 V C 1.416 177.482 176.094 -0.046 0.000 1.131 116 V CA -0.381 61.901 62.300 -0.030 0.000 1.031 116 V CB 0.894 32.680 31.823 -0.062 0.000 1.159 116 V HN 0.049 nan 8.190 nan 0.000 0.454 117 G N -1.368 107.380 108.800 -0.087 0.000 2.985 117 G HA2 0.269 4.229 3.960 0.000 0.000 0.209 117 G HA3 0.269 4.229 3.960 0.000 0.000 0.209 117 G C 0.200 174.884 174.900 -0.360 0.000 1.165 117 G CA 0.845 45.889 45.100 -0.093 0.000 0.776 117 G HN 1.134 nan 8.290 nan 0.000 0.541 118 C N -1.017 117.885 119.300 -0.663 0.000 3.181 118 C HA 0.481 4.941 4.460 0.000 0.000 0.362 118 C C 1.804 176.427 174.990 -0.612 0.000 1.125 118 C CA 0.105 58.675 59.018 -0.745 0.000 1.265 118 C CB 0.821 28.411 27.740 -0.251 0.000 1.632 118 C HN 0.212 nan 8.230 nan 0.000 0.525 119 T N 2.529 116.832 114.554 -0.419 0.000 2.759 119 T HA -0.126 4.224 4.350 0.000 0.000 0.269 119 T C 1.937 176.582 174.700 -0.091 0.000 1.042 119 T CA 1.968 64.005 62.100 -0.105 0.000 1.140 119 T CB -0.240 68.674 68.868 0.077 0.000 0.864 119 T HN 1.046 nan 8.240 nan 0.000 0.455 120 A N 1.608 124.385 122.820 -0.072 0.000 1.933 120 A HA -0.136 4.184 4.320 0.000 0.000 0.218 120 A C 2.560 180.125 177.584 -0.030 0.000 1.175 120 A CA 1.992 54.011 52.037 -0.031 0.000 0.628 120 A CB -1.331 17.657 19.000 -0.019 0.000 0.814 120 A HN 0.485 nan 8.150 nan 0.000 0.444 121 T N 0.479 114.997 114.554 -0.062 0.000 2.759 121 T HA -0.146 4.204 4.350 0.000 0.000 0.269 121 T C 1.745 176.427 174.700 -0.031 0.000 1.042 121 T CA 1.649 63.724 62.100 -0.042 0.000 1.140 121 T CB -0.440 68.390 68.868 -0.063 0.000 0.864 121 T HN 0.491 nan 8.240 nan 0.000 0.455 122 I N 0.504 121.041 120.570 -0.054 0.000 2.193 122 I HA -0.091 4.079 4.170 0.000 0.000 0.240 122 I C 2.308 178.403 176.117 -0.036 0.000 1.084 122 I CA 1.051 62.322 61.300 -0.049 0.000 1.365 122 I CB -0.491 37.463 38.000 -0.076 0.000 1.064 122 I HN 0.171 nan 8.210 nan 0.000 0.410 123 L N 0.797 121.993 121.223 -0.045 0.000 2.013 123 L HA -0.290 4.050 4.340 0.000 0.000 0.212 123 L C 2.404 179.363 176.870 0.149 0.000 1.073 123 L CA 2.017 56.855 54.840 -0.003 0.000 0.753 123 L CB -0.973 41.116 42.059 0.050 0.000 0.890 123 L HN 0.371 nan 8.230 nan 0.000 0.432 124 N N 0.120 118.905 118.700 0.143 0.000 2.137 124 N HA -0.171 4.569 4.740 0.000 0.000 0.190 124 N C 0.814 176.401 175.510 0.129 0.000 1.017 124 N CA 1.198 54.338 53.050 0.150 0.000 0.859 124 N CB 0.061 38.578 38.487 0.050 0.000 1.002 124 N HN 0.228 nan 8.380 nan 0.000 0.428 128 K N 1.218 121.731 120.400 0.188 0.000 2.097 128 K HA -0.130 4.190 4.320 0.000 0.000 0.205 128 K C 1.242 177.887 176.600 0.075 0.000 1.050 128 K CA 1.811 58.163 56.287 0.108 0.000 0.938 128 K CB -0.093 32.452 32.500 0.075 0.000 0.718 128 K HN 0.426 nan 8.250 nan 0.000 0.442 129 E N 0.822 121.061 120.200 0.065 0.000 2.110 129 E HA -0.116 4.234 4.350 0.000 0.000 0.193 129 E C 1.368 177.992 176.600 0.040 0.000 0.988 129 E CA 0.746 57.174 56.400 0.047 0.000 0.804 129 E CB 0.001 29.728 29.700 0.045 0.000 0.745 129 E HN 0.281 nan 8.360 nan 0.000 0.458 130 N N 1.128 119.849 118.700 0.036 0.000 2.270 130 N HA -0.045 4.695 4.740 0.000 0.000 0.198 130 N C -0.336 175.200 175.510 0.043 0.000 1.117 130 N CA 0.052 53.117 53.050 0.025 0.000 0.845 130 N CB 0.174 38.657 38.487 -0.007 0.000 0.980 130 N HN 0.068 nan 8.380 nan 0.000 0.486 131 N N 0.744 119.480 118.700 0.061 0.000 2.586 131 N HA -0.195 4.545 4.740 0.000 0.000 0.282 131 N C -1.780 173.779 175.510 0.082 0.000 1.171 131 N CA 0.312 53.402 53.050 0.067 0.000 0.733 131 N CB -0.954 37.560 38.487 0.045 0.000 0.910 131 N HN -0.126 nan 8.380 nan 0.000 0.548 132 V N 2.927 122.923 119.914 0.137 0.000 2.569 132 V HA 0.283 4.403 4.120 0.000 0.000 0.301 132 V C 0.484 176.699 176.094 0.202 0.000 1.044 132 V CA -1.018 61.385 62.300 0.172 0.000 0.874 132 V CB 1.734 33.683 31.823 0.210 0.000 1.002 132 V HN 0.493 nan 8.190 nan 0.000 0.424 133 K N 4.461 124.926 120.400 0.109 0.000 2.401 133 K HA 0.369 4.689 4.320 0.000 0.000 0.278 133 K C -0.557 176.039 176.600 -0.008 0.000 1.018 133 K CA -0.178 56.134 56.287 0.041 0.000 0.981 133 K CB 0.518 33.031 32.500 0.022 0.000 0.933 133 K HN 0.612 nan 8.250 nan 0.000 0.477 134 I N 4.471 124.952 120.570 -0.147 0.000 2.312 134 I HA 0.054 4.224 4.170 0.000 0.000 0.291 134 I C 0.233 176.246 176.117 -0.174 0.000 1.031 134 I CA -0.318 60.785 61.300 -0.329 0.000 1.293 134 I CB 1.179 38.873 38.000 -0.510 0.000 1.403 134 I HN 0.640 nan 8.210 nan 0.000 0.484 135 E N 6.087 126.215 120.200 -0.120 0.000 2.415 135 E HA -0.060 4.290 4.350 0.000 0.000 0.263 135 E C 1.069 177.625 176.600 -0.074 0.000 0.995 135 E CA 0.009 56.373 56.400 -0.060 0.000 0.915 135 E CB 0.953 30.641 29.700 -0.020 0.000 0.951 135 E HN 0.462 nan 8.360 nan 0.000 0.449 136 K N 3.695 124.075 120.400 -0.035 0.000 2.077 136 K HA -0.308 4.012 4.320 0.000 0.000 0.213 136 K C 1.270 177.869 176.600 -0.002 0.000 1.051 136 K CA 1.658 57.940 56.287 -0.009 0.000 0.929 136 K CB 0.117 32.640 32.500 0.038 0.000 0.715 136 K HN 0.467 nan 8.250 nan 0.000 0.451 137 E N 0.880 121.100 120.200 0.032 0.000 2.048 137 E HA -0.245 4.105 4.350 0.000 0.000 0.202 137 E C 2.145 178.691 176.600 -0.091 0.000 1.021 137 E CA 2.072 58.510 56.400 0.063 0.000 0.825 137 E CB -0.484 29.253 29.700 0.062 0.000 0.756 137 E HN 0.694 nan 8.360 nan 0.000 0.454 138 I N -1.613 118.894 120.570 -0.106 0.000 2.353 138 I HA -0.037 4.133 4.170 0.000 0.000 0.248 138 I C 2.452 178.415 176.117 -0.256 0.000 1.119 138 I CA 1.288 62.499 61.300 -0.149 0.000 1.417 138 I CB -0.529 37.433 38.000 -0.064 0.000 1.078 138 I HN -0.107 nan 8.210 nan 0.000 0.421 139 A N 2.238 124.899 122.820 -0.265 0.000 1.958 139 A HA -0.158 4.162 4.320 0.000 0.000 0.221 139 A C 2.409 179.752 177.584 -0.401 0.000 1.178 139 A CA 2.235 54.103 52.037 -0.280 0.000 0.642 139 A CB -1.732 17.138 19.000 -0.216 0.000 0.816 139 A HN 0.589 nan 8.150 nan 0.000 0.453 140 G N -0.507 107.858 108.800 -0.724 0.000 2.418 140 G HA2 0.032 3.992 3.960 0.000 0.000 0.217 140 G HA3 0.032 3.992 3.960 0.000 0.000 0.217 140 G C 0.928 175.211 174.900 -1.029 0.000 1.158 140 G CA 0.655 44.848 45.100 -1.511 0.000 0.771 140 G HN 0.454 nan 8.290 nan 0.000 0.545 144 S N 1.400 117.123 115.700 0.038 0.000 2.351 144 S HA -0.114 4.356 4.470 0.000 0.000 0.220 144 S C 1.993 176.640 174.600 0.078 0.000 1.035 144 S CA 2.003 60.314 58.200 0.185 0.000 1.031 144 S CB -0.377 62.958 63.200 0.226 0.000 0.928 144 S HN 0.619 nan 8.310 nan 0.000 0.433 145 A N 1.541 124.383 122.820 0.038 0.000 1.892 145 A HA -0.148 4.172 4.320 0.000 0.000 0.218 145 A C 2.114 179.696 177.584 -0.003 0.000 1.188 145 A CA 1.648 53.700 52.037 0.024 0.000 0.631 145 A CB -0.921 18.090 19.000 0.019 0.000 0.822 145 A HN 0.494 nan 8.150 nan 0.000 0.447 146 I N -0.074 120.488 120.570 -0.014 0.000 2.127 146 I HA -0.261 3.909 4.170 0.000 0.000 0.241 146 I C 2.290 178.347 176.117 -0.101 0.000 1.075 146 I CA 1.080 62.361 61.300 -0.031 0.000 1.334 146 I CB -0.421 37.594 38.000 0.026 0.000 1.040 146 I HN 0.264 nan 8.210 nan 0.000 0.405 147 I N 0.494 120.988 120.570 -0.127 0.000 2.118 147 I HA -0.361 3.809 4.170 0.000 0.000 0.241 147 I C 2.843 178.851 176.117 -0.182 0.000 1.070 147 I CA 1.913 63.058 61.300 -0.259 0.000 1.327 147 I CB -1.542 36.374 38.000 -0.141 0.000 1.034 147 I HN 0.304 nan 8.210 nan 0.000 0.405 148 S N 0.673 116.324 115.700 -0.081 0.000 2.359 148 S HA -0.247 4.223 4.470 0.000 0.000 0.223 148 S C 1.780 176.360 174.600 -0.033 0.000 1.039 148 S CA 2.136 60.309 58.200 -0.046 0.000 1.042 148 S CB -0.240 62.964 63.200 0.006 0.000 0.915 148 S HN 0.387 nan 8.310 nan 0.000 0.439 149 D N 0.439 120.831 120.400 -0.014 0.000 2.183 149 D HA 0.005 4.646 4.640 0.000 0.000 0.203 149 D C 2.069 178.361 176.300 -0.013 0.000 0.969 149 D CA 1.394 55.406 54.000 0.019 0.000 0.842 149 D CB -0.267 40.557 40.800 0.040 0.000 0.957 149 D HN 0.615 nan 8.370 nan 0.000 0.484 150 S N -0.328 115.328 115.700 -0.073 0.000 2.605 150 S HA 0.113 4.584 4.470 0.000 0.000 0.217 150 S C 1.088 175.617 174.600 -0.119 0.000 0.958 150 S CA -0.309 57.843 58.200 -0.079 0.000 0.919 150 S CB -0.309 62.842 63.200 -0.080 0.000 0.780 150 S HN 0.286 nan 8.310 nan 0.000 0.507 151 L N 1.006 122.153 121.223 -0.126 0.000 3.762 151 L HA -0.185 4.155 4.340 0.000 0.000 0.460 151 L C 0.219 176.981 176.870 -0.179 0.000 1.255 151 L CA 0.104 54.871 54.840 -0.121 0.000 0.783 151 L CB -1.468 40.554 42.059 -0.062 0.000 1.600 151 L HN 0.516 nan 8.230 nan 0.000 0.862 152 L N 0.523 121.536 121.223 -0.350 0.000 3.548 152 L HA -0.282 4.058 4.340 0.000 0.000 0.443 152 L C 0.895 177.499 176.870 -0.443 0.000 1.286 152 L CA 1.783 56.297 54.840 -0.545 0.000 0.863 152 L CB -1.277 40.640 42.059 -0.237 0.000 1.734 152 L HN 0.492 nan 8.230 nan 0.000 0.873 153 F N -3.056 116.893 119.950 -0.002 0.000 2.871 153 F HA -0.400 4.128 4.527 0.000 0.000 0.326 153 F C 1.634 177.432 175.800 -0.004 0.000 0.675 153 F CA 1.124 59.122 58.000 -0.003 0.000 1.188 153 F CB -1.153 37.846 39.000 -0.003 0.000 1.567 153 F HN 0.323 nan 8.300 nan 0.000 0.325 154 K N 0.508 120.954 120.400 0.077 0.000 2.379 154 K HA 0.177 4.497 4.320 0.000 0.000 0.194 154 K C 1.105 177.726 176.600 0.035 0.000 1.031 154 K CA 0.777 57.097 56.287 0.055 0.000 1.037 154 K CB 0.209 32.724 32.500 0.024 0.000 0.824 154 K HN 0.261 nan 8.250 nan 0.000 0.516 155 S N 2.648 118.361 115.700 0.023 0.000 2.568 155 S HA 0.051 4.521 4.470 0.000 0.000 0.282 155 S C -1.311 173.307 174.600 0.029 0.000 1.338 155 S CA -1.059 57.152 58.200 0.019 0.000 1.045 155 S CB 0.762 63.969 63.200 0.012 0.000 0.873 155 S HN 0.024 nan 8.310 nan 0.000 0.516 156 P HA -0.051 nan 4.420 nan 0.000 0.226 156 P C 1.145 178.458 177.300 0.022 0.000 1.153 156 P CA 1.224 64.337 63.100 0.021 0.000 0.777 156 P CB -0.352 31.357 31.700 0.015 0.000 0.794 157 T N -4.151 110.418 114.554 0.024 0.000 3.057 157 T HA 0.042 4.392 4.350 0.000 0.000 0.254 157 T C 1.068 175.785 174.700 0.029 0.000 1.094 157 T CA -0.289 61.826 62.100 0.025 0.000 1.088 157 T CB -1.336 67.550 68.868 0.029 0.000 0.934 157 T HN 0.063 nan 8.240 nan 0.000 0.497 158 C N 2.924 122.248 119.300 0.040 0.000 2.665 158 C HA 0.485 4.945 4.460 0.000 0.000 0.416 158 C C 0.596 175.615 174.990 0.049 0.000 1.305 158 C CA 0.255 59.309 59.018 0.060 0.000 1.903 158 C CB -0.616 27.189 27.740 0.108 0.000 2.704 158 C HN 0.647 nan 8.230 nan 0.000 0.629 159 T N 4.474 119.055 114.554 0.046 0.000 2.901 159 T HA 0.292 4.642 4.350 0.000 0.000 0.293 159 T C 0.657 175.366 174.700 0.015 0.000 1.084 159 T CA -0.489 61.625 62.100 0.023 0.000 1.008 159 T CB 1.561 70.433 68.868 0.007 0.000 1.170 159 T HN 0.724 nan 8.240 nan 0.000 0.509 160 D N 0.708 121.106 120.400 -0.003 0.000 2.221 160 D HA -0.133 4.507 4.640 0.000 0.000 0.204 160 D C 1.751 178.036 176.300 -0.024 0.000 0.982 160 D CA 1.414 55.401 54.000 -0.023 0.000 0.857 160 D CB 0.328 41.114 40.800 -0.023 0.000 0.934 160 D HN 0.539 nan 8.370 nan 0.000 0.475 161 Q N 0.408 120.201 119.800 -0.012 0.000 2.123 161 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 161 Q C 1.723 177.721 176.000 -0.003 0.000 0.966 161 Q CA 0.684 56.480 55.803 -0.011 0.000 0.845 161 Q CB 0.131 28.862 28.738 -0.011 0.000 0.907 161 Q HN 0.356 nan 8.270 nan 0.000 0.439 162 D N 0.329 120.737 120.400 0.014 0.000 2.097 162 D HA -0.128 4.512 4.640 0.000 0.000 0.195 162 D C 2.039 178.395 176.300 0.094 0.000 0.989 162 D CA 1.187 55.218 54.000 0.051 0.000 0.827 162 D CB 0.142 40.986 40.800 0.073 0.000 0.966 162 D HN 0.064 nan 8.370 nan 0.000 0.456 163 V N 1.802 121.736 119.914 0.032 0.000 2.343 163 V HA -0.214 3.906 4.120 0.000 0.000 0.247 163 V C 2.602 178.609 176.094 -0.145 0.000 1.051 163 V CA 1.787 63.992 62.300 -0.158 0.000 1.036 163 V CB -0.703 30.945 31.823 -0.292 0.000 0.654 163 V HN 0.165 nan 8.190 nan 0.000 0.451 164 A N -0.172 122.598 122.820 -0.083 0.000 1.969 164 A HA -0.018 4.302 4.320 0.000 0.000 0.218 164 A C 2.381 179.946 177.584 -0.032 0.000 1.169 164 A CA 1.836 53.835 52.037 -0.064 0.000 0.635 164 A CB -0.598 18.375 19.000 -0.045 0.000 0.810 164 A HN 0.549 nan 8.150 nan 0.000 0.445 165 A N -0.100 122.715 122.820 -0.008 0.000 1.897 165 A HA 0.239 4.559 4.320 0.000 0.000 0.215 165 A C 2.488 180.086 177.584 0.022 0.000 1.181 165 A CA 1.807 53.848 52.037 0.006 0.000 0.620 165 A CB -0.952 18.055 19.000 0.012 0.000 0.821 165 A HN 0.961 nan 8.150 nan 0.000 0.443 166 A N -0.274 122.589 122.820 0.070 0.000 1.877 166 A HA -0.146 4.174 4.320 0.000 0.000 0.216 166 A C 2.067 179.696 177.584 0.075 0.000 1.186 166 A CA 2.246 54.364 52.037 0.134 0.000 0.620 166 A CB -0.425 18.810 19.000 0.391 0.000 0.822 166 A HN 0.370 nan 8.150 nan 0.000 0.443 167 K N -0.102 120.305 120.400 0.011 0.000 2.032 167 K HA -0.172 4.148 4.320 0.000 0.000 0.209 167 K C 2.011 178.607 176.600 -0.006 0.000 1.048 167 K CA 1.914 58.193 56.287 -0.014 0.000 0.927 167 K CB -0.323 32.141 32.500 -0.061 0.000 0.712 167 K HN 0.694 nan 8.250 nan 0.000 0.441 168 E N -0.054 120.138 120.200 -0.013 0.000 2.051 168 E HA -0.173 4.177 4.350 0.000 0.000 0.192 168 E C 1.889 178.473 176.600 -0.025 0.000 0.991 168 E CA 1.177 57.566 56.400 -0.018 0.000 0.799 168 E CB -0.044 29.645 29.700 -0.019 0.000 0.748 168 E HN 0.198 nan 8.360 nan 0.000 0.449 169 L N 0.268 121.474 121.223 -0.028 0.000 2.027 169 L HA -0.121 4.219 4.340 0.000 0.000 0.206 169 L C 2.691 179.533 176.870 -0.048 0.000 1.074 169 L CA 0.966 55.771 54.840 -0.057 0.000 0.745 169 L CB -0.499 41.520 42.059 -0.067 0.000 0.898 169 L HN 0.203 nan 8.230 nan 0.000 0.433 170 A N 0.089 122.902 122.820 -0.010 0.000 1.978 170 A HA -0.291 4.029 4.320 0.000 0.000 0.220 170 A C 2.234 179.826 177.584 0.014 0.000 1.170 170 A CA 2.135 54.178 52.037 0.010 0.000 0.636 170 A CB -0.528 18.506 19.000 0.057 0.000 0.810 170 A HN 0.543 nan 8.150 nan 0.000 0.448 171 E N -0.031 120.172 120.200 0.006 0.000 2.028 171 E HA -0.140 4.210 4.350 0.000 0.000 0.191 171 E C 1.855 178.458 176.600 0.004 0.000 0.988 171 E CA 1.250 57.655 56.400 0.008 0.000 0.799 171 E CB -0.300 29.400 29.700 0.001 0.000 0.755 171 E HN 0.620 nan 8.360 nan 0.000 0.447 172 I N 1.187 121.748 120.570 -0.015 0.000 2.208 172 I HA -0.266 3.904 4.170 0.000 0.000 0.245 172 I C 2.422 178.536 176.117 -0.004 0.000 1.097 172 I CA 1.192 62.478 61.300 -0.024 0.000 1.363 172 I CB -0.398 37.566 38.000 -0.059 0.000 1.051 172 I HN 0.232 nan 8.210 nan 0.000 0.413 173 A N 0.604 123.423 122.820 -0.003 0.000 2.239 173 A HA 0.201 4.521 4.320 0.000 0.000 0.209 173 A C 1.677 179.348 177.584 0.144 0.000 1.171 173 A CA 0.756 52.837 52.037 0.073 0.000 0.768 173 A CB -0.927 18.079 19.000 0.011 0.000 0.790 173 A HN 0.608 nan 8.150 nan 0.000 0.478 174 G N -0.836 108.011 108.800 0.078 0.000 2.359 174 G HA2 -0.051 3.910 3.960 0.000 0.000 0.298 174 G HA3 -0.051 3.910 3.960 0.000 0.000 0.298 174 G C -0.142 174.811 174.900 0.090 0.000 1.030 174 G CA 0.431 45.576 45.100 0.074 0.000 1.149 174 G HN 1.048 nan 8.290 nan 0.000 0.512 175 V N -0.745 119.215 119.914 0.076 0.000 3.202 175 V HA 0.687 4.807 4.120 0.000 0.000 0.306 175 V C -0.787 175.352 176.094 0.076 0.000 1.283 175 V CA -0.791 61.551 62.300 0.072 0.000 1.065 175 V CB 2.199 34.026 31.823 0.007 0.000 1.079 175 V HN 0.344 nan 8.190 nan 0.000 0.448 176 D N 0.448 120.909 120.400 0.102 0.000 2.392 176 D HA 0.656 5.296 4.640 0.000 0.000 0.228 176 D C 0.792 177.184 176.300 0.152 0.000 1.074 176 D CA 0.345 54.410 54.000 0.108 0.000 0.838 176 D CB 1.655 42.513 40.800 0.098 0.000 1.067 176 D HN 0.723 nan 8.370 nan 0.000 0.511 177 A N 5.042 127.955 122.820 0.156 0.000 1.879 177 A HA -0.309 4.011 4.320 0.000 0.000 0.222 177 A C 1.833 179.555 177.584 0.230 0.000 1.368 177 A CA 2.181 54.354 52.037 0.227 0.000 0.707 177 A CB -0.692 18.471 19.000 0.271 0.000 0.846 177 A HN 0.747 nan 8.150 nan 0.000 0.468 178 E N -0.197 120.130 120.200 0.211 0.000 2.110 178 E HA -0.242 4.109 4.350 0.000 0.000 0.193 178 E C 1.889 178.538 176.600 0.082 0.000 0.988 178 E CA 1.430 57.919 56.400 0.149 0.000 0.804 178 E CB -0.621 29.165 29.700 0.144 0.000 0.745 178 E HN 0.856 nan 8.360 nan 0.000 0.458 179 E N 0.342 120.599 120.200 0.096 0.000 2.007 179 E HA -0.214 4.136 4.350 0.000 0.000 0.194 179 E C 2.136 178.771 176.600 0.059 0.000 0.999 179 E CA 1.046 57.490 56.400 0.072 0.000 0.811 179 E CB -0.300 29.454 29.700 0.090 0.000 0.762 179 E HN 0.307 nan 8.360 nan 0.000 0.450 180 Y N 0.752 121.045 120.300 -0.011 0.000 2.165 180 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 180 Y C 1.992 177.855 175.900 -0.063 0.000 1.155 180 Y CA 2.095 60.163 58.100 -0.053 0.000 1.164 180 Y CB -0.841 37.564 38.460 -0.092 0.000 0.978 180 Y HN 0.116 nan 8.280 nan 0.000 0.513 181 G N 0.868 109.618 108.800 -0.083 0.000 2.491 181 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 181 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 181 G C 1.770 176.496 174.900 -0.289 0.000 1.180 181 G CA 1.374 46.356 45.100 -0.197 0.000 0.774 181 G HN 0.487 nan 8.290 nan 0.000 0.562 182 L N 0.420 121.525 121.223 -0.196 0.000 2.013 182 L HA -0.068 4.272 4.340 0.000 0.000 0.212 182 L C 1.607 178.304 176.870 -0.289 0.000 1.073 182 L CA 0.519 55.245 54.840 -0.190 0.000 0.753 182 L CB -0.565 41.428 42.059 -0.110 0.000 0.890 182 L HN 0.202 nan 8.230 nan 0.000 0.432 186 K N 1.471 121.726 120.400 -0.242 0.000 2.032 186 K HA -0.049 4.271 4.320 0.000 0.000 0.209 186 K C 1.807 178.307 176.600 -0.167 0.000 1.048 186 K CA 1.648 57.823 56.287 -0.186 0.000 0.927 186 K CB -0.216 32.170 32.500 -0.191 0.000 0.712 186 K HN 0.349 nan 8.250 nan 0.000 0.441 187 A N 1.462 124.137 122.820 -0.242 0.000 2.234 187 A HA -0.098 4.222 4.320 0.000 0.000 0.216 187 A C 2.106 179.647 177.584 -0.071 0.000 1.167 187 A CA 1.599 53.550 52.037 -0.143 0.000 0.698 187 A CB -1.110 17.793 19.000 -0.162 0.000 0.779 187 A HN 0.459 nan 8.150 nan 0.000 0.475 188 G N -0.215 108.532 108.800 -0.088 0.000 2.639 188 G HA2 -0.033 3.928 3.960 0.000 0.000 0.216 188 G HA3 -0.033 3.928 3.960 0.000 0.000 0.216 188 G C 1.536 176.420 174.900 -0.028 0.000 1.267 188 G CA 1.330 46.401 45.100 -0.049 0.000 0.801 188 G HN 0.962 nan 8.290 nan 0.000 0.592 189 A N -1.115 121.685 122.820 -0.033 0.000 2.308 189 A HA 0.368 4.688 4.320 0.000 0.000 0.217 189 A C 1.093 178.666 177.584 -0.018 0.000 1.216 189 A CA 1.102 53.127 52.037 -0.020 0.000 0.864 189 A CB 0.002 18.990 19.000 -0.020 0.000 0.902 189 A HN 0.327 nan 8.150 nan 0.000 0.499 190 D N -0.920 119.465 120.400 -0.025 0.000 2.782 190 D HA -0.190 4.450 4.640 0.000 0.000 0.231 190 D C 0.835 177.126 176.300 -0.015 0.000 1.163 190 D CA 0.639 54.628 54.000 -0.018 0.000 0.680 190 D CB -1.504 39.295 40.800 -0.002 0.000 1.062 190 D HN 0.522 nan 8.370 nan 0.000 0.425 191 L N -0.308 120.903 121.223 -0.020 0.000 2.197 191 L HA -0.228 4.112 4.340 0.000 0.000 0.215 191 L C 1.984 178.846 176.870 -0.013 0.000 1.095 191 L CA 1.664 56.495 54.840 -0.016 0.000 0.764 191 L CB -0.545 41.503 42.059 -0.019 0.000 0.897 191 L HN 0.217 nan 8.230 nan 0.000 0.436 192 S N -0.721 114.970 115.700 -0.016 0.000 2.988 192 S HA 0.049 4.519 4.470 0.000 0.000 0.237 192 S C 0.299 174.896 174.600 -0.005 0.000 0.989 192 S CA 0.343 58.536 58.200 -0.011 0.000 1.054 192 S CB -0.495 62.697 63.200 -0.014 0.000 0.818 192 S HN 0.381 nan 8.310 nan 0.000 0.526 217 A N 5.115 127.933 122.820 -0.002 0.000 2.240 217 A HA 0.860 5.180 4.320 0.000 0.000 0.292 217 A C -0.429 177.154 177.584 -0.003 0.000 1.121 217 A CA -0.152 51.884 52.037 -0.002 0.000 0.851 217 A CB 1.571 20.569 19.000 -0.002 0.000 1.167 217 A HN 0.706 nan 8.150 nan 0.000 0.503 218 Q N -0.242 119.556 119.800 -0.003 0.000 2.429 218 Q HA 0.485 4.825 4.340 0.000 0.000 0.247 218 Q C -1.971 174.026 176.000 -0.005 0.000 0.915 218 Q CA -0.348 55.452 55.803 -0.004 0.000 0.971 218 Q CB 1.700 30.436 28.738 -0.004 0.000 1.468 218 Q HN 0.612 nan 8.270 nan 0.000 0.439 219 V N 2.540 122.451 119.914 -0.006 0.000 3.267 219 V HA 0.643 4.763 4.120 0.000 0.000 0.317 219 V C -0.341 175.747 176.094 -0.009 0.000 1.131 219 V CA -0.736 61.559 62.300 -0.007 0.000 1.031 219 V CB 2.129 33.947 31.823 -0.008 0.000 1.159 219 V HN 0.754 nan 8.190 nan 0.000 0.454 220 N N 0.320 119.013 118.700 -0.011 0.000 2.519 220 N HA 0.430 5.170 4.740 0.000 0.000 0.291 220 N C -1.341 174.158 175.510 -0.019 0.000 1.107 220 N CA -0.069 52.973 53.050 -0.013 0.000 0.904 220 N CB 2.200 40.680 38.487 -0.012 0.000 1.500 220 N HN 0.756 nan 8.380 nan 0.000 0.510 221 T N 0.058 114.600 114.554 -0.021 0.000 2.883 221 T HA 0.297 4.648 4.350 0.000 0.000 0.296 221 T C 0.778 175.459 174.700 -0.032 0.000 1.117 221 T CA -0.358 61.726 62.100 -0.028 0.000 1.006 221 T CB 1.854 70.706 68.868 -0.026 0.000 1.191 221 T HN 0.073 nan 8.240 nan 0.000 0.508 222 V N 1.297 121.185 119.914 -0.043 0.000 2.446 222 V HA 0.246 4.367 4.120 0.000 0.000 0.244 222 V C 0.267 176.336 176.094 -0.042 0.000 1.039 222 V CA 1.821 64.091 62.300 -0.050 0.000 1.045 222 V CB -0.014 31.765 31.823 -0.073 0.000 0.681 222 V HN 0.891 nan 8.190 nan 0.000 0.459 223 D N -1.393 118.984 120.400 -0.040 0.000 2.549 223 D HA 0.337 4.977 4.640 0.000 0.000 0.251 223 D C 0.867 177.153 176.300 -0.024 0.000 1.153 223 D CA -0.397 53.584 54.000 -0.031 0.000 0.861 223 D CB 1.051 41.830 40.800 -0.034 0.000 1.207 223 D HN 0.225 nan 8.370 nan 0.000 0.543 224 I N 2.281 122.840 120.570 -0.018 0.000 2.493 224 I HA -0.097 4.073 4.170 0.000 0.000 0.254 224 I C 1.993 178.102 176.117 -0.013 0.000 1.160 224 I CA 0.485 61.776 61.300 -0.014 0.000 1.445 224 I CB -0.091 37.902 38.000 -0.011 0.000 1.086 224 I HN 0.492 nan 8.210 nan 0.000 0.433 225 E N 2.099 122.291 120.200 -0.013 0.000 2.012 225 E HA -0.284 4.066 4.350 0.000 0.000 0.197 225 E C 1.688 178.281 176.600 -0.013 0.000 1.007 225 E CA 2.020 58.413 56.400 -0.011 0.000 0.816 225 E CB -0.198 29.495 29.700 -0.011 0.000 0.762 225 E HN 0.338 nan 8.360 nan 0.000 0.451 226 D N -0.426 119.964 120.400 -0.017 0.000 2.276 226 D HA -0.157 4.483 4.640 0.000 0.000 0.200 226 D C 0.451 176.743 176.300 -0.014 0.000 1.004 226 D CA 1.054 55.043 54.000 -0.018 0.000 0.898 226 D CB 0.012 40.797 40.800 -0.026 0.000 0.906 226 D HN 0.073 nan 8.370 nan 0.000 0.457 253 V N 2.546 122.458 119.914 -0.004 0.000 2.666 253 V HA 0.496 4.616 4.120 0.000 0.000 0.261 253 V C 0.179 176.270 176.094 -0.005 0.000 0.892 253 V CA -0.519 61.778 62.300 -0.004 0.000 0.937 253 V CB 0.583 32.404 31.823 -0.003 0.000 1.063 253 V HN 0.629 nan 8.190 nan 0.000 0.494 254 I N 2.517 123.084 120.570 -0.006 0.000 3.311 254 I HA -0.039 4.131 4.170 0.000 0.000 0.304 254 I C 1.193 177.306 176.117 -0.008 0.000 1.245 254 I CA 1.711 63.006 61.300 -0.007 0.000 1.369 254 I CB -0.687 37.309 38.000 -0.008 0.000 1.433 254 I HN 0.631 nan 8.210 nan 0.000 0.525 255 T N 5.251 119.801 114.554 -0.008 0.000 2.806 255 T HA 0.187 4.537 4.350 0.000 0.000 0.290 255 T C -0.039 174.654 174.700 -0.011 0.000 0.966 255 T CA -0.440 61.655 62.100 -0.008 0.000 1.060 255 T CB 0.698 69.561 68.868 -0.007 0.000 0.927 255 T HN 0.525 nan 8.240 nan 0.000 0.485 256 D N 2.834 123.228 120.400 -0.011 0.000 2.359 256 D HA 0.192 4.832 4.640 0.000 0.000 0.230 256 D C 1.592 177.883 176.300 -0.014 0.000 1.118 256 D CA -0.806 53.186 54.000 -0.014 0.000 0.844 256 D CB 0.349 41.142 40.800 -0.012 0.000 1.059 256 D HN 0.548 nan 8.370 nan 0.000 0.493 257 I N 1.073 121.632 120.570 -0.018 0.000 2.567 257 I HA -0.177 3.993 4.170 0.000 0.000 0.257 257 I C 1.082 177.188 176.117 -0.019 0.000 1.184 257 I CA 0.758 62.047 61.300 -0.019 0.000 1.451 257 I CB -0.332 37.653 38.000 -0.024 0.000 1.089 257 I HN 0.367 nan 8.210 nan 0.000 0.441 258 L N 0.556 121.767 121.223 -0.020 0.000 2.121 258 L HA 0.076 4.416 4.340 0.000 0.000 0.200 258 L C 2.258 179.125 176.870 -0.006 0.000 1.077 258 L CA 0.747 55.577 54.840 -0.017 0.000 0.766 258 L CB -0.588 41.459 42.059 -0.021 0.000 0.931 258 L HN 0.117 nan 8.230 nan 0.000 0.452 259 E N 0.073 120.270 120.200 -0.004 0.000 2.489 259 E HA 0.002 4.352 4.350 0.000 0.000 0.193 259 E C -0.170 176.430 176.600 -0.000 0.000 1.057 259 E CA -0.099 56.301 56.400 0.000 0.000 0.866 259 E CB -0.253 29.447 29.700 0.000 0.000 0.916 259 E HN 0.312 nan 8.360 nan 0.000 0.500 260 N N 2.563 121.262 118.700 -0.002 0.000 2.725 260 N HA -0.141 4.599 4.740 0.000 0.000 0.251 260 N C -1.180 174.329 175.510 -0.002 0.000 1.031 260 N CA 0.915 53.963 53.050 -0.002 0.000 0.720 260 N CB -0.609 37.878 38.487 0.001 0.000 0.930 260 N HN 0.222 nan 8.380 nan 0.000 0.543 261 D N -0.027 120.371 120.400 -0.003 0.000 2.686 261 D HA 0.269 4.909 4.640 0.000 0.000 0.249 261 D C -0.060 176.238 176.300 -0.004 0.000 1.260 261 D CA -0.222 53.777 54.000 -0.003 0.000 0.910 261 D CB 1.380 42.178 40.800 -0.002 0.000 1.323 261 D HN -0.070 nan 8.370 nan 0.000 0.561 294 S N 1.012 116.711 115.700 -0.002 0.000 2.620 294 S HA 0.409 4.879 4.470 0.000 0.000 0.244 294 S C 1.031 175.630 174.600 -0.001 0.000 1.192 294 S CA -0.213 57.986 58.200 -0.001 0.000 1.148 294 S CB 1.085 64.284 63.200 -0.001 0.000 1.106 294 S HN 0.483 nan 8.310 nan 0.000 0.474 295 R N 3.992 124.491 120.500 -0.002 0.000 2.211 295 R HA -0.078 4.262 4.340 0.000 0.000 0.240 295 R C 1.581 177.880 176.300 -0.001 0.000 1.144 295 R CA 1.299 57.398 56.100 -0.001 0.000 0.992 295 R CB -0.436 29.863 30.300 -0.002 0.000 0.869 295 R HN 0.348 nan 8.270 nan 0.000 0.462 296 K N 1.777 122.177 120.400 -0.001 0.000 1.969 296 K HA -0.129 4.191 4.320 0.000 0.000 0.216 296 K C 1.817 178.417 176.600 -0.001 0.000 1.048 296 K CA 2.092 58.379 56.287 -0.001 0.000 0.948 296 K CB -0.383 32.116 32.500 -0.001 0.000 0.726 296 K HN 0.381 nan 8.250 nan 0.000 0.442 297 K N 0.616 121.016 120.400 -0.001 0.000 2.314 297 K HA 0.009 4.329 4.320 0.000 0.000 0.198 297 K C 2.291 178.891 176.600 -0.000 0.000 1.045 297 K CA 0.666 56.953 56.287 -0.000 0.000 0.988 297 K CB 0.247 32.747 32.500 -0.000 0.000 0.783 297 K HN 0.245 nan 8.250 nan 0.000 0.484 298 Q N -0.073 119.727 119.800 -0.000 0.000 2.527 298 Q HA 0.056 4.396 4.340 0.000 0.000 0.194 298 Q C 2.125 178.125 176.000 -0.001 0.000 0.963 298 Q CA 0.312 56.115 55.803 -0.000 0.000 0.861 298 Q CB -0.038 28.700 28.738 -0.000 0.000 1.051 298 Q HN -0.048 nan 8.270 nan 0.000 0.605 299 V N 1.338 121.252 119.914 -0.001 0.000 2.324 299 V HA -0.227 3.893 4.120 0.000 0.000 0.250 299 V C 2.255 178.348 176.094 -0.001 0.000 1.060 299 V CA 1.613 63.912 62.300 -0.001 0.000 1.042 299 V CB -0.665 31.158 31.823 -0.001 0.000 0.650 299 V HN 0.149 nan 8.190 nan 0.000 0.450 300 V N 0.752 120.665 119.914 -0.001 0.000 2.302 300 V HA -0.056 4.064 4.120 0.000 0.000 0.243 300 V C 0.403 176.497 176.094 -0.001 0.000 1.036 300 V CA 2.156 64.455 62.300 -0.001 0.000 1.020 300 V CB -1.687 30.136 31.823 -0.001 0.000 0.657 300 V HN 0.517 nan 8.190 nan 0.000 0.453 301 P HA -0.109 nan 4.420 nan 0.000 0.217 301 P C 1.955 179.255 177.300 -0.000 0.000 1.150 301 P CA 1.342 64.442 63.100 -0.000 0.000 0.832 301 P CB 0.033 31.733 31.700 -0.000 0.000 0.787 302 V N -0.149 119.765 119.914 -0.000 0.000 2.548 302 V HA -0.095 4.025 4.120 0.000 0.000 0.249 302 V C 2.399 178.493 176.094 -0.000 0.000 1.055 302 V CA 1.021 63.320 62.300 -0.000 0.000 1.065 302 V CB -0.918 30.905 31.823 -0.000 0.000 0.681 302 V HN 0.008 nan 8.190 nan 0.000 0.462 303 L N -0.843 120.380 121.223 -0.001 0.000 2.492 303 L HA -0.045 4.295 4.340 0.000 0.000 0.223 303 L C 2.212 179.082 176.870 -0.001 0.000 1.132 303 L CA 1.235 56.075 54.840 -0.001 0.000 0.850 303 L CB -0.232 41.827 42.059 -0.001 0.000 0.966 303 L HN 0.409 nan 8.230 nan 0.000 0.454 304 T N -0.049 114.505 114.554 -0.000 0.000 2.684 304 T HA -0.128 4.222 4.350 0.000 0.000 0.253 304 T C 0.633 175.333 174.700 -0.000 0.000 1.057 304 T CA 1.481 63.581 62.100 -0.000 0.000 1.162 304 T CB -0.275 68.592 68.868 -0.000 0.000 0.868 304 T HN 0.485 nan 8.240 nan 0.000 0.409 305 D N 1.353 121.753 120.400 -0.000 0.000 2.870 305 D HA 0.511 5.151 4.640 0.000 0.000 0.241 305 D C -0.054 176.246 176.300 -0.000 0.000 1.234 305 D CA -0.310 53.690 54.000 -0.000 0.000 0.844 305 D CB -0.171 40.628 40.800 -0.000 0.000 1.051 305 D HN 0.396 nan 8.370 nan 0.000 0.469 306 A N 0.000 122.820 122.820 -0.000 0.000 2.254 306 A HA 0.000 4.320 4.320 0.000 0.000 0.244 306 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 306 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486