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 2pb0_1_A DATA FIRST_RESID 12 DATA SEQUENCE TFDEVILPVY APADFIPVKG KGSRVWDQQG KEYIDFAGGI AVTALGHCHP DATA SEQUENCE ALVEALKSQG ETLWHTSNVF TNEPALRLGR KLIDATFAER VLFMNSGTEA DATA SEQUENCE NETAFKLARH YACVRHSPFK TKIIAFHNAF HGRSLFTVSV GGQPKYSDGF DATA SEQUENCE GPKPADIIHV PFNDLHAVKA VMDDHTCAVV VEPIQGEGGV QAATPEFLKG DATA SEQUENCE LRDLCDEHQA LLVFDEVQCG MGRTGDLFAY MHYGVTPDIL TSAKALGGGF DATA SEQUENCE PVSAMLTTQE IASAFXXXXX GSTYGGNPLA CAVAGAAFDI INTPEVLQGI DATA SEQUENCE HTKRQQFVQH LQAIDEQFDI FSDIRGMGLL IGAELKPKYK GRARDFLYAG DATA SEQUENCE AEAGVMVLNA GADVMRFAPS LVVEEADIHE GMQRFAQAVG KVVA 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.762 174.700 0.103 0.000 1.109 12 T CA 0.000 62.150 62.100 0.083 0.000 1.349 12 T CB 0.000 68.910 68.868 0.071 0.000 0.612 13 F N 3.614 123.573 119.950 0.014 0.000 2.091 13 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 13 F C 1.719 177.536 175.800 0.027 0.000 1.103 13 F CA 2.031 60.044 58.000 0.021 0.000 1.228 13 F CB -0.127 38.885 39.000 0.019 0.000 0.984 13 F HN 0.060 nan 8.300 nan 0.000 0.477 14 D N 0.067 120.599 120.400 0.219 0.000 2.264 14 D HA -0.143 4.497 4.640 -0.001 0.000 0.208 14 D C 1.801 178.098 176.300 -0.006 0.000 0.966 14 D CA 1.284 55.352 54.000 0.114 0.000 0.864 14 D CB -0.307 40.582 40.800 0.147 0.000 0.933 14 D HN 0.583 nan 8.370 nan 0.000 0.499 15 E N -0.162 120.030 120.200 -0.014 0.000 2.400 15 E HA 0.016 4.366 4.350 -0.001 0.000 0.195 15 E C 1.768 178.331 176.600 -0.062 0.000 1.012 15 E CA -0.012 56.373 56.400 -0.025 0.000 0.875 15 E CB 0.980 30.679 29.700 -0.000 0.000 0.859 15 E HN 0.033 nan 8.360 nan 0.000 0.498 16 V N 0.089 119.931 119.914 -0.120 0.000 2.996 16 V HA 0.232 4.352 4.120 -0.001 0.000 0.235 16 V C 0.283 176.264 176.094 -0.188 0.000 1.205 16 V CA 0.021 62.244 62.300 -0.128 0.000 1.225 16 V CB 0.903 32.667 31.823 -0.098 0.000 0.995 16 V HN 0.067 nan 8.190 nan 0.000 0.484 17 I N 1.786 122.141 120.570 -0.359 0.000 2.603 17 I HA 0.412 4.581 4.170 -0.001 0.000 0.300 17 I C -0.367 175.541 176.117 -0.349 0.000 1.017 17 I CA -0.705 60.375 61.300 -0.367 0.000 1.098 17 I CB 1.919 39.662 38.000 -0.429 0.000 1.279 17 I HN 0.139 nan 8.210 nan 0.000 0.437 18 L N 6.937 128.050 121.223 -0.183 0.000 2.529 18 L HA 0.101 4.441 4.340 -0.001 0.000 0.287 18 L C -1.634 175.171 176.870 -0.108 0.000 1.241 18 L CA -0.393 54.375 54.840 -0.120 0.000 0.857 18 L CB -0.428 41.581 42.059 -0.083 0.000 1.113 18 L HN 0.534 nan 8.230 nan 0.000 0.504 19 P HA 0.292 nan 4.420 nan 0.000 0.249 19 P C 0.549 177.847 177.300 -0.003 0.000 1.686 19 P CA 0.851 63.973 63.100 0.037 0.000 0.873 19 P CB -0.482 31.238 31.700 0.034 0.000 1.828 20 V N -2.289 117.545 119.914 -0.134 0.000 3.590 20 V HA 0.334 4.453 4.120 -0.001 0.000 0.265 20 V C 0.710 176.542 176.094 -0.436 0.000 1.239 20 V CA 0.638 62.720 62.300 -0.364 0.000 1.117 20 V CB -0.423 31.006 31.823 -0.656 0.000 0.818 20 V HN 0.404 nan 8.190 nan 0.000 0.451 21 Y N -0.972 119.466 120.300 0.230 0.000 2.570 21 Y HA 0.764 5.314 4.550 -0.001 0.000 0.345 21 Y C 0.020 175.963 175.900 0.071 0.000 1.014 21 Y CA -0.955 57.239 58.100 0.156 0.000 1.063 21 Y CB 2.079 40.645 38.460 0.176 0.000 1.272 21 Y HN -0.052 nan 8.280 nan 0.000 0.477 22 A N 2.914 125.805 122.820 0.118 0.000 2.802 22 A HA 0.623 4.943 4.320 -0.001 0.000 0.344 22 A C -2.639 174.868 177.584 -0.128 0.000 1.215 22 A CA -1.412 50.613 52.037 -0.020 0.000 0.821 22 A CB -0.754 18.278 19.000 0.054 0.000 1.099 22 A HN 0.508 nan 8.150 nan 0.000 0.479 23 P HA 0.523 nan 4.420 nan 0.000 0.274 23 P C 0.408 177.549 177.300 -0.265 0.000 1.256 23 P CA -0.358 62.508 63.100 -0.391 0.000 0.795 23 P CB 0.651 31.946 31.700 -0.676 0.000 1.038 24 A N 0.092 122.734 122.820 -0.298 0.000 2.448 24 A HA 0.357 4.677 4.320 -0.001 0.000 0.239 24 A C 1.638 179.066 177.584 -0.260 0.000 1.080 24 A CA 0.503 52.380 52.037 -0.267 0.000 0.779 24 A CB -1.032 17.590 19.000 -0.629 0.000 1.026 24 A HN 0.693 nan 8.150 nan 0.000 0.499 25 D N 0.223 120.576 120.400 -0.077 0.000 2.263 25 D HA 0.181 4.820 4.640 -0.001 0.000 0.208 25 D C 0.508 176.848 176.300 0.067 0.000 0.971 25 D CA 1.339 55.341 54.000 0.003 0.000 0.867 25 D CB -0.633 40.207 40.800 0.068 0.000 0.929 25 D HN 0.733 nan 8.370 nan 0.000 0.492 26 F N -2.013 117.921 119.950 -0.027 0.000 2.440 26 F HA 0.689 5.216 4.527 -0.001 0.000 0.328 26 F C -0.382 175.386 175.800 -0.053 0.000 1.070 26 F CA -1.928 56.063 58.000 -0.015 0.000 1.011 26 F CB 1.371 40.388 39.000 0.027 0.000 1.226 26 F HN -0.109 nan 8.300 nan 0.000 0.491 27 I N 3.044 123.674 120.570 0.101 0.000 2.390 27 I HA 0.331 4.500 4.170 -0.001 0.000 0.283 27 I C -2.513 173.666 176.117 0.104 0.000 1.016 27 I CA -2.266 59.038 61.300 0.006 0.000 1.151 27 I CB 1.429 39.447 38.000 0.030 0.000 1.293 27 I HN 0.363 nan 8.210 nan 0.000 0.458 28 P HA -0.029 nan 4.420 nan 0.000 0.267 28 P C 0.788 178.132 177.300 0.074 0.000 1.209 28 P CA 0.059 63.212 63.100 0.088 0.000 0.763 28 P CB 0.856 32.553 31.700 -0.005 0.000 0.816 29 V N 0.804 120.789 119.914 0.118 0.000 3.455 29 V HA 0.338 4.457 4.120 -0.001 0.000 0.250 29 V C 0.494 176.646 176.094 0.095 0.000 1.230 29 V CA 0.733 63.090 62.300 0.095 0.000 1.105 29 V CB -0.309 31.572 31.823 0.098 0.000 0.850 29 V HN 0.352 nan 8.190 nan 0.000 0.461 30 K N 0.068 120.559 120.400 0.151 0.000 2.523 30 K HA 0.669 4.988 4.320 -0.001 0.000 0.257 30 K C -0.878 175.867 176.600 0.242 0.000 0.932 30 K CA -0.028 56.362 56.287 0.172 0.000 0.812 30 K CB 2.237 34.819 32.500 0.137 0.000 1.326 30 K HN 0.417 nan 8.250 nan 0.000 0.433 31 G N 2.275 111.158 108.800 0.139 0.000 2.638 31 G HA2 0.560 4.520 3.960 -0.001 0.000 0.302 31 G HA3 0.560 4.520 3.960 -0.001 0.000 0.302 31 G C -1.832 173.232 174.900 0.274 0.000 1.365 31 G CA -0.432 44.682 45.100 0.024 0.000 0.987 31 G HN 0.371 nan 8.290 nan 0.000 0.495 32 K N 1.092 121.713 120.400 0.368 0.000 2.601 32 K HA 0.633 4.952 4.320 -0.001 0.000 0.249 32 K C 0.718 177.470 176.600 0.252 0.000 0.966 32 K CA 0.789 57.267 56.287 0.318 0.000 0.827 32 K CB 1.327 34.024 32.500 0.328 0.000 1.178 32 K HN 1.666 nan 8.250 nan 0.000 0.437 33 G N 1.936 110.865 108.800 0.215 0.000 2.591 33 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.298 33 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.298 33 G C 0.194 175.215 174.900 0.203 0.000 1.195 33 G CA 0.336 45.536 45.100 0.167 0.000 0.989 33 G HN 0.582 nan 8.290 nan 0.000 0.551 34 S N 1.464 117.249 115.700 0.142 0.000 2.561 34 S HA 0.414 4.883 4.470 -0.001 0.000 0.245 34 S C 0.665 175.275 174.600 0.017 0.000 1.001 34 S CA 0.052 58.333 58.200 0.135 0.000 1.002 34 S CB 0.110 63.399 63.200 0.149 0.000 0.805 34 S HN 0.545 nan 8.310 nan 0.000 0.458 35 R N 0.693 121.156 120.500 -0.062 0.000 2.670 35 R HA 0.720 5.060 4.340 -0.001 0.000 0.289 35 R C -1.321 174.624 176.300 -0.591 0.000 0.965 35 R CA -0.511 55.365 56.100 -0.374 0.000 0.899 35 R CB 2.033 32.049 30.300 -0.473 0.000 1.173 35 R HN 0.029 nan 8.270 nan 0.000 0.456 36 V N 2.207 121.686 119.914 -0.725 0.000 2.841 36 V HA 0.508 4.628 4.120 -0.001 0.000 0.310 36 V C -0.876 174.938 176.094 -0.467 0.000 1.090 36 V CA -0.880 61.134 62.300 -0.475 0.000 0.930 36 V CB 2.379 34.043 31.823 -0.265 0.000 1.014 36 V HN 0.648 nan 8.190 nan 0.000 0.425 37 W N 2.089 123.430 121.300 0.069 0.000 2.666 37 W HA 0.490 5.150 4.660 -0.001 0.000 0.334 37 W C -0.525 176.081 176.519 0.145 0.000 1.051 37 W CA -0.584 56.832 57.345 0.118 0.000 1.224 37 W CB 2.296 31.782 29.460 0.044 0.000 1.405 37 W HN 0.792 nan 8.180 nan 0.000 0.513 38 D N -0.466 120.180 120.400 0.411 0.000 2.539 38 D HA 0.104 4.743 4.640 -0.001 0.000 0.276 38 D C 0.827 177.271 176.300 0.239 0.000 1.206 38 D CA -0.287 53.911 54.000 0.331 0.000 1.081 38 D CB 0.513 41.566 40.800 0.422 0.000 1.142 38 D HN 0.360 nan 8.370 nan 0.000 0.595 39 Q N -1.447 118.466 119.800 0.189 0.000 2.291 39 Q HA -0.143 4.197 4.340 -0.001 0.000 0.206 39 Q C 1.225 177.289 176.000 0.108 0.000 0.976 39 Q CA 1.213 57.093 55.803 0.128 0.000 0.875 39 Q CB -0.099 28.702 28.738 0.106 0.000 0.927 39 Q HN 0.414 nan 8.270 nan 0.000 0.450 40 Q N -1.169 118.704 119.800 0.122 0.000 2.360 40 Q HA 0.150 4.489 4.340 -0.001 0.000 0.202 40 Q C 0.830 176.880 176.000 0.083 0.000 0.915 40 Q CA 0.622 56.476 55.803 0.085 0.000 0.943 40 Q CB 0.857 29.638 28.738 0.072 0.000 1.064 40 Q HN 0.470 nan 8.270 nan 0.000 0.511 41 G N 0.774 109.652 108.800 0.131 0.000 2.179 41 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.260 41 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.260 41 G C 0.170 175.194 174.900 0.206 0.000 0.977 41 G CA 0.336 45.534 45.100 0.164 0.000 0.641 41 G HN 0.305 nan 8.290 nan 0.000 0.533 42 K N 1.037 121.494 120.400 0.095 0.000 2.412 42 K HA 0.327 4.646 4.320 -0.001 0.000 0.281 42 K C 0.305 176.774 176.600 -0.219 0.000 1.027 42 K CA -0.061 56.155 56.287 -0.118 0.000 0.989 42 K CB 0.283 32.615 32.500 -0.281 0.000 0.935 42 K HN 0.391 nan 8.250 nan 0.000 0.475 43 E N 3.756 123.736 120.200 -0.367 0.000 2.197 43 E HA 0.154 4.504 4.350 -0.001 0.000 0.281 43 E C -1.446 174.727 176.600 -0.711 0.000 0.995 43 E CA -0.629 55.421 56.400 -0.582 0.000 0.808 43 E CB 0.577 30.059 29.700 -0.362 0.000 1.093 43 E HN 0.417 nan 8.360 nan 0.000 0.394 44 Y N 3.025 123.006 120.300 -0.532 0.000 2.485 44 Y HA 0.351 4.900 4.550 -0.001 0.000 0.345 44 Y C 0.063 175.721 175.900 -0.402 0.000 0.998 44 Y CA -1.197 56.664 58.100 -0.398 0.000 1.059 44 Y CB 1.158 39.420 38.460 -0.330 0.000 1.234 44 Y HN 0.368 nan 8.280 nan 0.000 0.461 45 I N 2.219 122.663 120.570 -0.210 0.000 2.365 45 I HA 0.109 4.279 4.170 -0.001 0.000 0.291 45 I C -0.216 175.698 176.117 -0.337 0.000 1.004 45 I CA -0.581 60.524 61.300 -0.325 0.000 1.311 45 I CB 1.023 38.727 38.000 -0.493 0.000 1.401 45 I HN 0.612 nan 8.210 nan 0.000 0.491 46 D N 6.215 126.494 120.400 -0.201 0.000 2.428 46 D HA 0.255 4.894 4.640 -0.001 0.000 0.221 46 D C 0.134 176.519 176.300 0.141 0.000 1.123 46 D CA -0.132 53.848 54.000 -0.032 0.000 0.869 46 D CB 0.241 41.109 40.800 0.113 0.000 1.032 46 D HN 0.361 nan 8.370 nan 0.000 0.506 47 F N 1.590 121.592 119.950 0.087 0.000 2.653 47 F HA 0.258 4.785 4.527 -0.001 0.000 0.304 47 F C 1.716 177.499 175.800 -0.027 0.000 1.092 47 F CA -0.472 57.583 58.000 0.091 0.000 1.279 47 F CB 0.796 39.938 39.000 0.237 0.000 1.044 47 F HN 0.438 nan 8.300 nan 0.000 0.564 48 A N -0.136 122.754 122.820 0.117 0.000 2.013 48 A HA 0.406 4.726 4.320 -0.001 0.000 0.204 48 A C 1.920 179.496 177.584 -0.013 0.000 1.262 48 A CA 0.758 52.794 52.037 -0.002 0.000 0.800 48 A CB -0.622 18.355 19.000 -0.039 0.000 0.909 48 A HN 0.366 nan 8.150 nan 0.000 0.472 49 G N -0.628 108.183 108.800 0.020 0.000 2.305 49 G HA2 0.144 4.104 3.960 -0.001 0.000 0.287 49 G HA3 0.144 4.104 3.960 -0.001 0.000 0.287 49 G C 1.433 176.306 174.900 -0.044 0.000 1.036 49 G CA 0.811 45.897 45.100 -0.023 0.000 0.887 49 G HN 2.060 nan 8.290 nan 0.000 0.505 50 G N -0.478 108.307 108.800 -0.025 0.000 2.305 50 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.287 50 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.287 50 G C 0.725 175.588 174.900 -0.061 0.000 1.036 50 G CA 0.411 45.485 45.100 -0.043 0.000 0.887 50 G HN 2.212 nan 8.290 nan 0.000 0.505 51 I N -3.796 116.731 120.570 -0.070 0.000 6.579 51 I HA -0.151 4.018 4.170 -0.001 0.000 0.126 51 I C 1.366 177.448 176.117 -0.058 0.000 1.827 51 I CA 0.473 61.726 61.300 -0.079 0.000 2.040 51 I CB -1.973 35.972 38.000 -0.091 0.000 3.510 51 I HN 2.198 nan 8.210 nan 0.000 0.170 52 A N 0.805 123.589 122.820 -0.061 0.000 2.860 52 A HA -0.187 4.132 4.320 -0.001 0.000 0.267 52 A C 1.029 178.589 177.584 -0.040 0.000 1.421 52 A CA 1.328 53.333 52.037 -0.055 0.000 0.831 52 A CB -1.768 17.200 19.000 -0.054 0.000 1.041 52 A HN 0.791 nan 8.150 nan 0.000 0.623 53 V N -0.171 119.718 119.914 -0.043 0.000 2.521 53 V HA -0.001 4.119 4.120 -0.001 0.000 0.239 53 V C 1.834 177.896 176.094 -0.053 0.000 1.053 53 V CA 1.997 64.278 62.300 -0.032 0.000 1.073 53 V CB -0.208 31.599 31.823 -0.027 0.000 0.746 53 V HN 1.143 nan 8.190 nan 0.000 0.476 54 T N -0.019 114.478 114.554 -0.094 0.000 4.219 54 T HA 0.408 4.757 4.350 -0.001 0.000 0.263 54 T C 0.993 175.629 174.700 -0.106 0.000 1.217 54 T CA 0.441 62.456 62.100 -0.142 0.000 1.145 54 T CB 0.567 69.235 68.868 -0.334 0.000 1.298 54 T HN 0.343 nan 8.240 nan 0.000 0.999 55 A N 2.358 125.134 122.820 -0.074 0.000 2.168 55 A HA 0.286 4.606 4.320 -0.001 0.000 0.215 55 A C 1.691 179.241 177.584 -0.056 0.000 1.152 55 A CA 0.480 52.477 52.037 -0.066 0.000 0.716 55 A CB -0.288 18.668 19.000 -0.073 0.000 0.794 55 A HN 0.767 nan 8.150 nan 0.000 0.465 56 L N -1.154 120.038 121.223 -0.053 0.000 3.014 56 L HA 0.400 4.739 4.340 -0.001 0.000 0.263 56 L C 1.031 177.953 176.870 0.085 0.000 1.207 56 L CA 0.068 54.902 54.840 -0.010 0.000 1.017 56 L CB -0.158 41.808 42.059 -0.155 0.000 1.360 56 L HN 0.517 nan 8.230 nan 0.000 0.560 57 G N 0.036 108.838 108.800 0.003 0.000 2.741 57 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.222 57 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.222 57 G C -0.567 174.292 174.900 -0.068 0.000 1.364 57 G CA -0.746 44.348 45.100 -0.011 0.000 0.866 57 G HN 0.279 nan 8.290 nan 0.000 0.555 58 H N -0.783 118.348 119.070 0.102 0.000 2.548 58 H HA 0.330 4.885 4.556 -0.001 0.000 0.331 58 H C 1.306 176.703 175.328 0.116 0.000 1.093 58 H CA 0.601 56.711 56.048 0.103 0.000 1.367 58 H CB 0.721 30.545 29.762 0.104 0.000 1.455 58 H HN 1.202 nan 8.280 nan 0.000 0.519 59 C N 3.152 122.582 119.300 0.216 0.000 3.744 59 C HA -0.195 4.265 4.460 -0.001 0.000 0.290 59 C C 1.153 176.231 174.990 0.148 0.000 1.385 59 C CA 0.229 59.344 59.018 0.163 0.000 2.099 59 C CB -3.002 24.824 27.740 0.143 0.000 1.359 59 C HN 0.762 nan 8.230 nan 0.000 0.629 60 H N 2.808 121.918 119.070 0.067 0.000 3.004 60 H HA 0.080 4.635 4.556 -0.001 0.000 0.316 60 H C -0.739 174.614 175.328 0.041 0.000 1.014 60 H CA -0.512 55.565 56.048 0.049 0.000 1.454 60 H CB 1.180 30.960 29.762 0.031 0.000 1.472 60 H HN 0.278 nan 8.280 nan 0.000 0.571 61 P HA -0.170 nan 4.420 nan 0.000 0.216 61 P C 1.077 178.463 177.300 0.142 0.000 1.150 61 P CA 1.804 64.924 63.100 0.034 0.000 0.843 61 P CB 0.071 31.738 31.700 -0.055 0.000 0.787 62 A N -0.208 122.808 122.820 0.326 0.000 1.929 62 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 62 A C 2.405 180.064 177.584 0.125 0.000 1.176 62 A CA 1.079 53.246 52.037 0.217 0.000 0.628 62 A CB -1.339 17.794 19.000 0.221 0.000 0.816 62 A HN 0.119 nan 8.150 nan 0.000 0.444 63 L N -0.614 120.699 121.223 0.150 0.000 2.131 63 L HA -0.090 4.249 4.340 -0.001 0.000 0.206 63 L C 2.459 179.365 176.870 0.059 0.000 1.087 63 L CA 0.779 55.655 54.840 0.060 0.000 0.767 63 L CB -0.689 41.399 42.059 0.048 0.000 0.917 63 L HN 0.216 nan 8.230 nan 0.000 0.441 64 V N 0.203 120.170 119.914 0.088 0.000 2.343 64 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 64 V C 2.483 178.601 176.094 0.040 0.000 1.051 64 V CA 1.936 64.274 62.300 0.063 0.000 1.036 64 V CB -0.481 31.382 31.823 0.067 0.000 0.654 64 V HN 0.484 nan 8.190 nan 0.000 0.451 65 E N 0.191 120.417 120.200 0.044 0.000 2.058 65 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 65 E C 2.262 178.867 176.600 0.008 0.000 0.997 65 E CA 1.559 57.976 56.400 0.029 0.000 0.801 65 E CB -0.253 29.469 29.700 0.037 0.000 0.746 65 E HN 0.570 nan 8.360 nan 0.000 0.450 66 A N 0.843 123.661 122.820 -0.004 0.000 1.902 66 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 66 A C 2.147 179.688 177.584 -0.071 0.000 1.181 66 A CA 1.299 53.312 52.037 -0.040 0.000 0.623 66 A CB -0.672 18.294 19.000 -0.057 0.000 0.818 66 A HN 0.377 nan 8.150 nan 0.000 0.443 67 L N -0.239 120.947 121.223 -0.062 0.000 2.017 67 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 67 L C 2.290 179.123 176.870 -0.062 0.000 1.073 67 L CA 2.283 57.073 54.840 -0.083 0.000 0.745 67 L CB -0.340 41.708 42.059 -0.018 0.000 0.894 67 L HN 0.323 nan 8.230 nan 0.000 0.432 68 K N -1.321 119.070 120.400 -0.015 0.000 2.057 68 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 68 K C 2.349 178.962 176.600 0.021 0.000 1.050 68 K CA 1.384 57.679 56.287 0.014 0.000 0.935 68 K CB -0.286 32.230 32.500 0.026 0.000 0.715 68 K HN 0.362 nan 8.250 nan 0.000 0.439 69 S N 0.865 116.568 115.700 0.005 0.000 2.355 69 S HA -0.184 4.285 4.470 -0.001 0.000 0.222 69 S C 2.093 176.699 174.600 0.011 0.000 1.031 69 S CA 1.352 59.558 58.200 0.010 0.000 0.993 69 S CB -0.031 63.168 63.200 -0.001 0.000 0.859 69 S HN 0.181 nan 8.310 nan 0.000 0.453 70 Q N 0.709 120.496 119.800 -0.022 0.000 2.172 70 Q HA 0.160 4.499 4.340 -0.001 0.000 0.200 70 Q C 1.947 177.969 176.000 0.037 0.000 0.964 70 Q CA 1.678 57.467 55.803 -0.024 0.000 0.855 70 Q CB -1.077 27.601 28.738 -0.101 0.000 0.918 70 Q HN 0.563 nan 8.270 nan 0.000 0.444 71 G N 0.492 109.295 108.800 0.005 0.000 2.470 71 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 71 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 71 G C 0.930 176.087 174.900 0.428 0.000 1.121 71 G CA 0.949 46.119 45.100 0.117 0.000 0.766 71 G HN 0.654 nan 8.290 nan 0.000 0.553 72 E N -0.695 119.636 120.200 0.218 0.000 2.481 72 E HA 0.145 4.495 4.350 -0.001 0.000 0.198 72 E C 1.383 178.056 176.600 0.122 0.000 1.027 72 E CA 0.490 56.991 56.400 0.168 0.000 0.900 72 E CB 0.207 29.968 29.700 0.102 0.000 0.993 72 E HN 0.234 nan 8.360 nan 0.000 0.482 73 T N 0.471 115.108 114.554 0.137 0.000 3.156 73 T HA 0.255 4.604 4.350 -0.001 0.000 0.236 73 T C -0.257 174.502 174.700 0.098 0.000 0.978 73 T CA 0.199 62.350 62.100 0.084 0.000 1.240 73 T CB 0.323 69.221 68.868 0.049 0.000 0.951 73 T HN 0.103 nan 8.240 nan 0.000 0.420 74 L N 0.191 121.515 121.223 0.167 0.000 2.705 74 L HA 0.392 4.732 4.340 -0.001 0.000 0.260 74 L C -1.529 175.532 176.870 0.318 0.000 0.921 74 L CA -0.546 54.399 54.840 0.175 0.000 0.948 74 L CB 1.419 43.511 42.059 0.055 0.000 1.427 74 L HN 0.117 nan 8.230 nan 0.000 0.432 75 W N 1.990 123.299 121.300 0.016 0.000 2.644 75 W HA 0.298 4.958 4.660 -0.001 0.000 0.279 75 W C 0.713 177.285 176.519 0.089 0.000 1.164 75 W CA 0.436 57.813 57.345 0.053 0.000 1.457 75 W CB 0.013 29.525 29.460 0.088 0.000 1.087 75 W HN 0.539 nan 8.180 nan 0.000 0.573 76 H N -0.287 118.923 119.070 0.233 0.000 2.667 76 H HA 0.387 4.942 4.556 -0.001 0.000 0.353 76 H C -0.908 174.458 175.328 0.064 0.000 1.072 76 H CA 0.021 56.152 56.048 0.138 0.000 1.214 76 H CB 2.159 32.014 29.762 0.155 0.000 1.600 76 H HN -0.079 nan 8.280 nan 0.000 0.527 77 T N 1.370 115.598 114.554 -0.543 0.000 2.907 77 T HA 0.434 4.784 4.350 -0.001 0.000 0.292 77 T C 0.168 174.467 174.700 -0.669 0.000 1.043 77 T CA -0.838 60.990 62.100 -0.453 0.000 1.003 77 T CB 1.578 70.354 68.868 -0.153 0.000 1.084 77 T HN 0.571 nan 8.240 nan 0.000 0.483 78 S N 1.707 117.266 115.700 -0.234 0.000 2.634 78 S HA 0.232 4.702 4.470 -0.001 0.000 0.261 78 S C 0.814 175.373 174.600 -0.068 0.000 1.271 78 S CA -0.640 57.519 58.200 -0.068 0.000 0.985 78 S CB 0.024 63.283 63.200 0.097 0.000 0.968 78 S HN 0.679 nan 8.310 nan 0.000 0.568 79 N N 0.099 118.738 118.700 -0.102 0.000 2.550 79 N HA 0.009 4.749 4.740 -0.001 0.000 0.186 79 N C 1.386 176.783 175.510 -0.188 0.000 1.110 79 N CA 0.276 53.169 53.050 -0.262 0.000 0.912 79 N CB -0.719 37.571 38.487 -0.328 0.000 0.968 79 N HN 0.441 nan 8.380 nan 0.000 0.448 80 V N -0.033 119.801 119.914 -0.133 0.000 2.358 80 V HA -0.110 4.010 4.120 -0.001 0.000 0.246 80 V C 0.705 176.576 176.094 -0.372 0.000 1.047 80 V CA 1.210 63.350 62.300 -0.267 0.000 1.035 80 V CB -0.404 31.161 31.823 -0.431 0.000 0.658 80 V HN 0.066 nan 8.190 nan 0.000 0.452 81 F N -0.681 119.229 119.950 -0.066 0.000 2.399 81 F HA 0.477 5.004 4.527 -0.001 0.000 0.328 81 F C 0.696 176.445 175.800 -0.085 0.000 1.084 81 F CA -0.185 57.778 58.000 -0.062 0.000 1.053 81 F CB 1.175 40.135 39.000 -0.066 0.000 1.209 81 F HN -0.226 nan 8.300 nan 0.000 0.502 82 T N 0.889 115.534 114.554 0.152 0.000 2.884 82 T HA 0.551 4.901 4.350 -0.001 0.000 0.277 82 T C -0.897 173.837 174.700 0.057 0.000 0.976 82 T CA -0.547 61.594 62.100 0.069 0.000 0.956 82 T CB 0.626 69.530 68.868 0.060 0.000 1.113 82 T HN 0.807 nan 8.240 nan 0.000 0.554 83 N N -0.671 118.036 118.700 0.012 0.000 2.708 83 N HA 0.344 5.083 4.740 -0.001 0.000 0.257 83 N C 0.280 175.774 175.510 -0.025 0.000 1.373 83 N CA -0.830 52.209 53.050 -0.019 0.000 0.843 83 N CB 0.966 39.423 38.487 -0.051 0.000 1.503 83 N HN 0.519 nan 8.380 nan 0.000 0.504 84 E N -0.608 119.572 120.200 -0.034 0.000 2.051 84 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 84 E C -0.977 175.591 176.600 -0.053 0.000 0.991 84 E CA 1.410 57.791 56.400 -0.033 0.000 0.799 84 E CB -0.884 28.798 29.700 -0.030 0.000 0.748 84 E HN 0.536 nan 8.360 nan 0.000 0.449 85 P HA -0.174 nan 4.420 nan 0.000 0.215 85 P C 1.105 178.309 177.300 -0.160 0.000 1.153 85 P CA 1.801 64.825 63.100 -0.126 0.000 0.853 85 P CB -0.011 31.593 31.700 -0.159 0.000 0.788 86 A N -0.689 122.040 122.820 -0.152 0.000 1.898 86 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 86 A C 2.215 179.833 177.584 0.056 0.000 1.181 86 A CA 1.379 53.332 52.037 -0.139 0.000 0.620 86 A CB -1.632 17.336 19.000 -0.052 0.000 0.819 86 A HN 0.103 nan 8.150 nan 0.000 0.442 87 L N -1.108 120.135 121.223 0.033 0.000 2.046 87 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 87 L C 2.872 179.752 176.870 0.017 0.000 1.077 87 L CA 1.555 56.422 54.840 0.045 0.000 0.747 87 L CB -0.468 41.605 42.059 0.022 0.000 0.896 87 L HN 0.332 nan 8.230 nan 0.000 0.432 88 R N -0.425 120.063 120.500 -0.021 0.000 2.081 88 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 88 R C 2.215 178.471 176.300 -0.074 0.000 1.131 88 R CA 1.288 57.361 56.100 -0.045 0.000 0.960 88 R CB -0.496 29.771 30.300 -0.055 0.000 0.856 88 R HN 0.166 nan 8.270 nan 0.000 0.436 89 L N 0.439 121.613 121.223 -0.081 0.000 2.056 89 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 89 L C 2.105 178.987 176.870 0.020 0.000 1.078 89 L CA 2.049 56.826 54.840 -0.105 0.000 0.749 89 L CB -0.993 40.968 42.059 -0.164 0.000 0.901 89 L HN 0.184 nan 8.230 nan 0.000 0.433 90 G N -1.040 107.878 108.800 0.198 0.000 2.491 90 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.218 90 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.218 90 G C 1.823 176.710 174.900 -0.021 0.000 1.180 90 G CA 1.122 46.299 45.100 0.128 0.000 0.774 90 G HN 0.352 nan 8.290 nan 0.000 0.562 91 R N 0.504 120.986 120.500 -0.030 0.000 2.091 91 R HA -0.041 4.299 4.340 -0.001 0.000 0.238 91 R C 2.730 178.975 176.300 -0.092 0.000 1.136 91 R CA 2.251 58.321 56.100 -0.050 0.000 0.959 91 R CB -0.839 29.441 30.300 -0.033 0.000 0.856 91 R HN 0.616 nan 8.270 nan 0.000 0.437 92 K N -0.054 120.233 120.400 -0.188 0.000 2.057 92 K HA -0.004 4.316 4.320 -0.001 0.000 0.207 92 K C 2.337 178.718 176.600 -0.366 0.000 1.049 92 K CA 1.909 57.989 56.287 -0.346 0.000 0.931 92 K CB -0.300 31.783 32.500 -0.695 0.000 0.714 92 K HN 0.263 nan 8.250 nan 0.000 0.440 93 L N 0.594 121.617 121.223 -0.334 0.000 2.056 93 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 93 L C 2.273 179.132 176.870 -0.018 0.000 1.078 93 L CA 0.985 55.777 54.840 -0.081 0.000 0.749 93 L CB -0.291 41.752 42.059 -0.027 0.000 0.901 93 L HN 0.148 nan 8.230 nan 0.000 0.433 94 I N -0.178 120.348 120.570 -0.073 0.000 2.179 94 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 94 I C 2.025 178.135 176.117 -0.012 0.000 1.088 94 I CA 1.261 62.517 61.300 -0.075 0.000 1.357 94 I CB -0.336 37.617 38.000 -0.077 0.000 1.051 94 I HN 0.253 nan 8.210 nan 0.000 0.409 95 D N 0.790 121.200 120.400 0.016 0.000 2.178 95 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 95 D C 2.081 178.451 176.300 0.117 0.000 0.974 95 D CA 1.449 55.483 54.000 0.057 0.000 0.841 95 D CB -0.038 40.795 40.800 0.055 0.000 0.953 95 D HN 0.366 nan 8.370 nan 0.000 0.478 96 A N -0.124 122.806 122.820 0.183 0.000 2.147 96 A HA 0.164 4.484 4.320 -0.001 0.000 0.211 96 A C 1.277 179.027 177.584 0.277 0.000 1.160 96 A CA 0.957 53.155 52.037 0.268 0.000 0.781 96 A CB -0.020 19.261 19.000 0.468 0.000 0.842 96 A HN 0.337 nan 8.150 nan 0.000 0.475 97 T N -4.798 109.894 114.554 0.230 0.000 2.724 97 T HA 0.465 4.815 4.350 -0.001 0.000 0.274 97 T C 0.762 175.573 174.700 0.185 0.000 0.984 97 T CA 0.046 62.322 62.100 0.293 0.000 1.024 97 T CB 0.290 69.288 68.868 0.216 0.000 1.320 97 T HN 0.563 nan 8.240 nan 0.000 0.555 98 F N 0.876 120.908 119.950 0.136 0.000 2.451 98 F HA 0.531 5.057 4.527 -0.001 0.000 0.299 98 F C 1.034 176.802 175.800 -0.052 0.000 1.101 98 F CA -0.545 57.455 58.000 -0.001 0.000 1.436 98 F CB -1.206 37.708 39.000 -0.143 0.000 1.074 98 F HN 0.703 nan 8.300 nan 0.000 0.553 99 A N 1.187 123.440 122.820 -0.945 0.000 2.483 99 A HA 0.190 4.510 4.320 -0.001 0.000 0.238 99 A C 0.963 178.352 177.584 -0.326 0.000 1.070 99 A CA 0.129 51.690 52.037 -0.794 0.000 0.770 99 A CB 0.067 18.633 19.000 -0.723 0.000 1.008 99 A HN 0.628 nan 8.150 nan 0.000 0.497 100 E N 0.281 120.337 120.200 -0.240 0.000 2.485 100 E HA 0.104 4.454 4.350 -0.001 0.000 0.213 100 E C -0.132 176.393 176.600 -0.124 0.000 0.923 100 E CA -0.009 56.312 56.400 -0.132 0.000 1.054 100 E CB 0.528 30.180 29.700 -0.081 0.000 1.077 100 E HN 0.529 nan 8.360 nan 0.000 0.509 101 R N 0.802 121.205 120.500 -0.161 0.000 2.725 101 R HA 0.567 4.906 4.340 -0.001 0.000 0.277 101 R C -1.080 175.100 176.300 -0.199 0.000 0.987 101 R CA -0.765 55.252 56.100 -0.138 0.000 0.901 101 R CB 2.304 32.549 30.300 -0.091 0.000 1.207 101 R HN -0.155 nan 8.270 nan 0.000 0.463 102 V N 2.768 122.551 119.914 -0.219 0.000 2.789 102 V HA 0.532 4.651 4.120 -0.001 0.000 0.311 102 V C -0.638 175.229 176.094 -0.379 0.000 1.073 102 V CA -0.889 61.193 62.300 -0.364 0.000 0.921 102 V CB 2.747 34.251 31.823 -0.532 0.000 1.009 102 V HN 0.552 nan 8.190 nan 0.000 0.426 103 L N 4.101 125.107 121.223 -0.363 0.000 2.372 103 L HA 0.638 4.978 4.340 -0.001 0.000 0.274 103 L C -1.247 175.482 176.870 -0.236 0.000 0.988 103 L CA -0.202 54.535 54.840 -0.172 0.000 0.833 103 L CB 1.262 43.346 42.059 0.042 0.000 1.236 103 L HN 0.526 nan 8.230 nan 0.000 0.410 104 F N 5.188 125.180 119.950 0.069 0.000 2.394 104 F HA 0.519 5.046 4.527 -0.001 0.000 0.340 104 F C 0.515 176.342 175.800 0.046 0.000 1.105 104 F CA -0.459 57.565 58.000 0.039 0.000 1.124 104 F CB 1.428 40.430 39.000 0.004 0.000 1.145 104 F HN 0.331 nan 8.300 nan 0.000 0.505 105 M N 1.297 121.053 119.600 0.260 0.000 3.022 105 M HA 0.300 4.779 4.480 -0.001 0.000 0.289 105 M C 0.238 176.632 176.300 0.156 0.000 1.256 105 M CA -0.587 54.813 55.300 0.166 0.000 0.750 105 M CB 1.004 33.674 32.600 0.116 0.000 1.788 105 M HN 0.401 nan 8.290 nan 0.000 0.428 106 N N -0.072 118.700 118.700 0.119 0.000 2.454 106 N HA 0.073 4.812 4.740 -0.001 0.000 0.177 106 N C 0.176 175.744 175.510 0.097 0.000 1.049 106 N CA 0.428 53.546 53.050 0.113 0.000 0.887 106 N CB 0.833 39.376 38.487 0.092 0.000 1.095 106 N HN 0.651 nan 8.380 nan 0.000 0.446 107 S N -1.598 114.150 115.700 0.079 0.000 2.632 107 S HA 0.596 5.066 4.470 -0.001 0.000 0.289 107 S C 1.058 175.692 174.600 0.056 0.000 1.115 107 S CA -0.439 57.800 58.200 0.065 0.000 0.889 107 S CB 1.708 64.936 63.200 0.047 0.000 1.116 107 S HN 0.060 nan 8.310 nan 0.000 0.486 108 G N 0.801 109.634 108.800 0.055 0.000 2.422 108 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.218 108 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.218 108 G C 1.074 175.960 174.900 -0.023 0.000 1.146 108 G CA 1.475 46.599 45.100 0.040 0.000 0.769 108 G HN 0.759 nan 8.290 nan 0.000 0.547 109 T N 0.888 115.424 114.554 -0.029 0.000 2.684 109 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 109 T C 2.168 176.818 174.700 -0.083 0.000 1.036 109 T CA 1.553 63.608 62.100 -0.075 0.000 1.148 109 T CB -0.191 68.651 68.868 -0.044 0.000 0.863 109 T HN 0.466 nan 8.240 nan 0.000 0.436 110 E N 0.882 121.064 120.200 -0.030 0.000 2.106 110 E HA -0.031 4.319 4.350 -0.001 0.000 0.192 110 E C 2.586 179.164 176.600 -0.036 0.000 0.984 110 E CA 0.866 57.258 56.400 -0.013 0.000 0.806 110 E CB -0.202 29.515 29.700 0.029 0.000 0.750 110 E HN 0.480 nan 8.360 nan 0.000 0.458 111 A N 1.839 124.638 122.820 -0.035 0.000 1.902 111 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 111 A C 1.892 179.369 177.584 -0.178 0.000 1.181 111 A CA 1.444 53.452 52.037 -0.048 0.000 0.623 111 A CB -0.417 18.585 19.000 0.003 0.000 0.818 111 A HN 0.129 nan 8.150 nan 0.000 0.443 112 N N -0.022 118.492 118.700 -0.309 0.000 2.142 112 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 112 N C 1.646 176.549 175.510 -1.012 0.000 1.023 112 N CA 1.237 53.820 53.050 -0.778 0.000 0.852 112 N CB -0.384 37.659 38.487 -0.739 0.000 0.998 112 N HN 0.469 nan 8.380 nan 0.000 0.424 113 E N 0.390 120.314 120.200 -0.459 0.000 2.070 113 E HA -0.132 4.217 4.350 -0.001 0.000 0.197 113 E C 1.763 178.347 176.600 -0.027 0.000 1.004 113 E CA 1.323 57.634 56.400 -0.149 0.000 0.805 113 E CB -0.471 29.239 29.700 0.017 0.000 0.744 113 E HN 0.397 nan 8.360 nan 0.000 0.451 114 T N 1.200 115.736 114.554 -0.030 0.000 2.746 114 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 114 T C 1.971 176.742 174.700 0.118 0.000 1.039 114 T CA 1.560 63.725 62.100 0.109 0.000 1.142 114 T CB -0.244 68.685 68.868 0.101 0.000 0.866 114 T HN 0.282 nan 8.240 nan 0.000 0.444 115 A N 1.243 124.026 122.820 -0.062 0.000 1.902 115 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 115 A C 1.954 179.631 177.584 0.154 0.000 1.181 115 A CA 1.257 53.280 52.037 -0.024 0.000 0.623 115 A CB -0.806 18.134 19.000 -0.101 0.000 0.818 115 A HN 0.419 nan 8.150 nan 0.000 0.443 116 F N 0.284 120.239 119.950 0.010 0.000 2.163 116 F HA -0.009 4.517 4.527 -0.001 0.000 0.297 116 F C 2.185 178.122 175.800 0.228 0.000 1.094 116 F CA 1.004 59.014 58.000 0.018 0.000 1.290 116 F CB -1.029 37.811 39.000 -0.266 0.000 1.017 116 F HN 0.169 nan 8.300 nan 0.000 0.483 117 K N -0.016 120.686 120.400 0.503 0.000 2.063 117 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 117 K C 2.054 178.864 176.600 0.349 0.000 1.048 117 K CA 1.286 57.837 56.287 0.440 0.000 0.928 117 K CB -0.640 32.106 32.500 0.410 0.000 0.713 117 K HN 0.126 nan 8.250 nan 0.000 0.442 118 L N 1.026 122.366 121.223 0.194 0.000 2.027 118 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 118 L C 2.198 179.033 176.870 -0.058 0.000 1.074 118 L CA 1.826 56.503 54.840 -0.271 0.000 0.745 118 L CB -0.764 40.971 42.059 -0.540 0.000 0.898 118 L HN 0.121 nan 8.230 nan 0.000 0.433 119 A N -0.491 122.351 122.820 0.036 0.000 1.883 119 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 119 A C 2.394 180.054 177.584 0.127 0.000 1.186 119 A CA 1.630 53.699 52.037 0.053 0.000 0.624 119 A CB -0.558 18.471 19.000 0.048 0.000 0.822 119 A HN 0.428 nan 8.150 nan 0.000 0.444 120 R N -1.309 119.294 120.500 0.171 0.000 2.083 120 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 120 R C 2.165 178.564 176.300 0.166 0.000 1.137 120 R CA 2.037 58.241 56.100 0.173 0.000 0.951 120 R CB -0.963 29.468 30.300 0.218 0.000 0.851 120 R HN 0.811 nan 8.270 nan 0.000 0.434 121 H N -0.515 118.612 119.070 0.096 0.000 2.395 121 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 121 H C 1.831 177.176 175.328 0.027 0.000 1.070 121 H CA 1.631 57.721 56.048 0.070 0.000 1.356 121 H CB -0.278 29.572 29.762 0.147 0.000 1.401 121 H HN 0.236 nan 8.280 nan 0.000 0.524 122 Y N 0.367 120.614 120.300 -0.088 0.000 2.128 122 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 122 Y C 2.575 178.415 175.900 -0.101 0.000 1.154 122 Y CA 1.977 59.997 58.100 -0.133 0.000 1.149 122 Y CB -0.696 37.699 38.460 -0.109 0.000 0.976 122 Y HN 0.289 nan 8.280 nan 0.000 0.505 123 A N -0.683 122.232 122.820 0.159 0.000 1.908 123 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 123 A C 2.471 180.018 177.584 -0.061 0.000 1.181 123 A CA 1.704 53.811 52.037 0.117 0.000 0.627 123 A CB -1.831 17.240 19.000 0.117 0.000 0.818 123 A HN 0.750 nan 8.150 nan 0.000 0.445 124 C N -0.377 118.846 119.300 -0.129 0.000 2.413 124 C HA -0.093 4.367 4.460 -0.001 0.000 0.277 124 C C 2.824 177.639 174.990 -0.291 0.000 1.228 124 C CA 1.880 60.775 59.018 -0.205 0.000 1.731 124 C CB -1.289 26.335 27.740 -0.193 0.000 2.042 124 C HN 0.734 nan 8.230 nan 0.000 0.468 125 V N -0.653 119.016 119.914 -0.408 0.000 2.878 125 V HA 0.199 4.318 4.120 -0.001 0.000 0.250 125 V C 2.284 178.137 176.094 -0.402 0.000 1.075 125 V CA 1.368 63.430 62.300 -0.397 0.000 1.096 125 V CB -0.800 30.756 31.823 -0.444 0.000 0.724 125 V HN 0.419 nan 8.190 nan 0.000 0.467 126 R N -0.986 119.191 120.500 -0.539 0.000 2.290 126 R HA 0.283 4.623 4.340 -0.001 0.000 0.197 126 R C 1.442 177.262 176.300 -0.800 0.000 0.913 126 R CA 0.757 56.422 56.100 -0.723 0.000 1.040 126 R CB -0.169 29.448 30.300 -1.139 0.000 0.992 126 R HN 0.677 nan 8.270 nan 0.000 0.500 127 H N -1.797 117.124 119.070 -0.249 0.000 1.985 127 H HA 0.265 4.821 4.556 -0.000 0.000 0.159 127 H C -0.157 175.071 175.328 -0.166 0.000 1.010 127 H CA 0.192 56.138 56.048 -0.170 0.000 1.075 127 H CB 0.729 30.415 29.762 -0.127 0.000 0.963 127 H HN -0.019 nan 8.280 nan 0.000 0.330 128 S N 1.140 116.808 115.700 -0.054 0.000 2.560 128 S HA 0.195 4.664 4.470 -0.001 0.000 0.283 128 S C -2.382 172.064 174.600 -0.256 0.000 1.141 128 S CA -1.030 57.071 58.200 -0.164 0.000 0.902 128 S CB 1.943 65.081 63.200 -0.104 0.000 1.104 128 S HN -0.050 nan 8.310 nan 0.000 0.454 129 P HA 0.042 nan 4.420 nan 0.000 0.228 129 P C 0.825 177.889 177.300 -0.394 0.000 1.151 129 P CA 0.952 63.770 63.100 -0.469 0.000 0.770 129 P CB -0.250 31.073 31.700 -0.630 0.000 0.786 130 F N -0.195 119.742 119.950 -0.022 0.000 2.776 130 F HA 0.204 4.730 4.527 -0.001 0.000 0.300 130 F C 1.487 177.289 175.800 0.002 0.000 1.116 130 F CA -0.392 57.624 58.000 0.027 0.000 1.375 130 F CB -0.086 38.967 39.000 0.088 0.000 1.109 130 F HN -0.249 nan 8.300 nan 0.000 0.585 131 K N 1.850 122.259 120.400 0.014 0.000 2.111 131 K HA 0.078 4.397 4.320 -0.001 0.000 0.249 131 K C 0.612 177.234 176.600 0.036 0.000 1.157 131 K CA 0.210 56.483 56.287 -0.024 0.000 1.048 131 K CB -0.113 32.343 32.500 -0.073 0.000 1.498 131 K HN 0.205 nan 8.250 nan 0.000 0.344 132 T N -0.929 113.673 114.554 0.080 0.000 2.986 132 T HA 0.156 4.506 4.350 -0.001 0.000 0.264 132 T C 0.218 174.945 174.700 0.046 0.000 0.964 132 T CA -0.402 61.741 62.100 0.071 0.000 0.895 132 T CB 0.167 69.091 68.868 0.093 0.000 1.163 132 T HN 0.228 nan 8.240 nan 0.000 0.517 133 K N 1.732 122.149 120.400 0.029 0.000 2.416 133 K HA 0.379 4.699 4.320 -0.001 0.000 0.283 133 K C -0.658 175.900 176.600 -0.071 0.000 1.037 133 K CA 0.148 56.421 56.287 -0.024 0.000 0.995 133 K CB 0.552 33.028 32.500 -0.039 0.000 0.938 133 K HN 0.394 nan 8.250 nan 0.000 0.475 134 I N 5.006 125.508 120.570 -0.114 0.000 2.362 134 I HA 0.213 4.382 4.170 -0.001 0.000 0.289 134 I C -0.251 175.697 176.117 -0.283 0.000 0.994 134 I CA -0.925 60.256 61.300 -0.198 0.000 1.158 134 I CB 1.172 39.026 38.000 -0.243 0.000 1.315 134 I HN 0.317 nan 8.210 nan 0.000 0.451 135 I N 5.672 126.061 120.570 -0.302 0.000 2.315 135 I HA 0.616 4.786 4.170 -0.001 0.000 0.291 135 I C 0.503 176.295 176.117 -0.541 0.000 1.006 135 I CA -0.087 60.968 61.300 -0.408 0.000 1.265 135 I CB 0.762 38.555 38.000 -0.345 0.000 1.387 135 I HN 0.621 nan 8.210 nan 0.000 0.475 136 A N 6.272 128.683 122.820 -0.683 0.000 2.475 136 A HA 0.933 5.253 4.320 -0.001 0.000 0.281 136 A C -1.391 175.757 177.584 -0.727 0.000 1.263 136 A CA -0.483 51.202 52.037 -0.587 0.000 0.776 136 A CB 1.387 20.215 19.000 -0.286 0.000 1.347 136 A HN 0.409 nan 8.150 nan 0.000 0.443 137 F N -0.138 119.940 119.950 0.214 0.000 2.563 137 F HA 0.452 4.978 4.527 -0.001 0.000 0.316 137 F C 0.367 176.288 175.800 0.201 0.000 1.076 137 F CA -0.596 57.512 58.000 0.180 0.000 0.921 137 F CB 1.361 40.558 39.000 0.328 0.000 1.209 137 F HN 0.456 nan 8.300 nan 0.000 0.462 138 H N 2.836 122.143 119.070 0.396 0.000 2.972 138 H HA 0.051 4.607 4.556 -0.001 0.000 0.343 138 H C 0.462 175.894 175.328 0.174 0.000 1.054 138 H CA 0.727 56.901 56.048 0.210 0.000 1.412 138 H CB 0.365 30.222 29.762 0.159 0.000 1.385 138 H HN 0.636 nan 8.280 nan 0.000 0.600 139 N N -1.585 117.251 118.700 0.227 0.000 2.936 139 N HA -0.175 4.564 4.740 -0.001 0.000 0.236 139 N C 0.075 175.642 175.510 0.094 0.000 0.930 139 N CA 0.965 54.090 53.050 0.125 0.000 0.966 139 N CB -1.243 37.284 38.487 0.068 0.000 1.090 139 N HN 0.728 nan 8.380 nan 0.000 0.592 140 A N 0.296 123.199 122.820 0.138 0.000 2.462 140 A HA 0.495 4.814 4.320 -0.001 0.000 0.243 140 A C -0.134 177.451 177.584 0.001 0.000 1.076 140 A CA 0.152 52.208 52.037 0.031 0.000 0.773 140 A CB 0.092 19.190 19.000 0.163 0.000 1.010 140 A HN 0.274 nan 8.150 nan 0.000 0.493 141 F N 2.214 121.957 119.950 -0.346 0.000 2.518 141 F HA 0.547 5.073 4.527 -0.001 0.000 0.323 141 F C 0.298 175.849 175.800 -0.415 0.000 1.129 141 F CA -0.562 57.285 58.000 -0.256 0.000 0.920 141 F CB 1.471 40.398 39.000 -0.122 0.000 1.160 141 F HN 0.664 nan 8.300 nan 0.000 0.440 142 H N 3.879 122.592 119.070 -0.594 0.000 3.398 142 H HA 0.457 5.013 4.556 -0.001 0.000 0.260 142 H C 0.702 175.682 175.328 -0.581 0.000 1.189 142 H CA 0.286 56.112 56.048 -0.370 0.000 1.145 142 H CB 0.776 30.564 29.762 0.043 0.000 1.599 142 H HN 0.837 nan 8.280 nan 0.000 0.615 143 G N 0.781 108.901 108.800 -1.134 0.000 2.343 143 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.465 143 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.465 143 G C -0.325 174.348 174.900 -0.378 0.000 1.282 143 G CA -0.905 43.801 45.100 -0.657 0.000 0.996 143 G HN 0.175 nan 8.290 nan 0.000 0.521 144 R N -0.223 120.200 120.500 -0.128 0.000 2.565 144 R HA 0.362 4.701 4.340 -0.001 0.000 0.347 144 R C 1.372 177.626 176.300 -0.076 0.000 1.010 144 R CA 0.488 56.551 56.100 -0.061 0.000 1.126 144 R CB 0.714 31.013 30.300 -0.001 0.000 1.331 144 R HN 0.824 nan 8.270 nan 0.000 0.552 145 S N -0.420 115.253 115.700 -0.045 0.000 2.593 145 S HA 0.061 4.530 4.470 -0.001 0.000 0.269 145 S C 1.354 175.964 174.600 0.016 0.000 1.334 145 S CA -0.635 57.556 58.200 -0.015 0.000 1.015 145 S CB 1.043 64.263 63.200 0.034 0.000 0.912 145 S HN 0.175 nan 8.310 nan 0.000 0.541 146 L N 1.055 122.295 121.223 0.029 0.000 2.013 146 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 146 L C 2.163 179.167 176.870 0.224 0.000 1.073 146 L CA 2.015 56.901 54.840 0.077 0.000 0.753 146 L CB -0.511 41.595 42.059 0.078 0.000 0.890 146 L HN 0.941 nan 8.230 nan 0.000 0.432 147 F N 0.487 120.479 119.950 0.069 0.000 2.084 147 F HA -0.306 4.220 4.527 -0.001 0.000 0.296 147 F C 2.748 178.654 175.800 0.177 0.000 1.111 147 F CA 1.804 59.877 58.000 0.121 0.000 1.224 147 F CB -0.016 39.065 39.000 0.135 0.000 0.991 147 F HN 0.244 nan 8.300 nan 0.000 0.471 148 T N -2.215 112.428 114.554 0.147 0.000 2.788 148 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 148 T C 1.847 176.607 174.700 0.100 0.000 1.044 148 T CA 1.219 63.379 62.100 0.099 0.000 1.139 148 T CB -1.017 67.858 68.868 0.012 0.000 0.867 148 T HN 0.213 nan 8.240 nan 0.000 0.454 149 V N 1.281 121.243 119.914 0.080 0.000 2.667 149 V HA -0.084 4.036 4.120 -0.001 0.000 0.252 149 V C 2.627 178.834 176.094 0.187 0.000 1.065 149 V CA 1.904 64.269 62.300 0.107 0.000 1.083 149 V CB -0.654 31.224 31.823 0.092 0.000 0.692 149 V HN 0.588 nan 8.190 nan 0.000 0.468 150 S N -0.569 115.252 115.700 0.203 0.000 2.414 150 S HA -0.086 4.383 4.470 -0.001 0.000 0.227 150 S C 1.811 176.567 174.600 0.260 0.000 1.022 150 S CA 1.330 59.676 58.200 0.244 0.000 0.958 150 S CB 0.216 63.579 63.200 0.271 0.000 0.797 150 S HN 0.481 nan 8.310 nan 0.000 0.493 151 V N 1.636 121.626 119.914 0.126 0.000 2.548 151 V HA 0.038 4.158 4.120 -0.001 0.000 0.249 151 V C 1.646 177.957 176.094 0.361 0.000 1.055 151 V CA 0.852 63.160 62.300 0.015 0.000 1.065 151 V CB -1.409 30.129 31.823 -0.475 0.000 0.681 151 V HN 0.482 nan 8.190 nan 0.000 0.462 152 G N 0.017 109.037 108.800 0.366 0.000 2.484 152 G HA2 0.335 4.295 3.960 -0.001 0.000 0.235 152 G HA3 0.335 4.295 3.960 -0.001 0.000 0.235 152 G C 0.786 175.838 174.900 0.253 0.000 1.282 152 G CA 0.241 45.529 45.100 0.315 0.000 0.857 152 G HN 0.494 nan 8.290 nan 0.000 0.571 153 G N 0.091 109.000 108.800 0.183 0.000 3.814 153 G HA2 0.368 4.327 3.960 -0.001 0.000 0.293 153 G HA3 0.368 4.327 3.960 -0.001 0.000 0.293 153 G C 0.319 175.244 174.900 0.041 0.000 1.243 153 G CA -0.278 44.833 45.100 0.017 0.000 1.053 153 G HN 0.554 nan 8.290 nan 0.000 0.562 154 Q N 0.291 120.147 119.800 0.093 0.000 2.558 154 Q HA 0.202 4.542 4.340 -0.001 0.000 0.252 154 Q C -1.995 174.044 176.000 0.065 0.000 1.015 154 Q CA -1.820 54.040 55.803 0.096 0.000 0.720 154 Q CB 2.666 31.551 28.738 0.243 0.000 1.215 154 Q HN 0.025 nan 8.270 nan 0.000 0.500 155 P HA -0.274 nan 4.420 nan 0.000 0.217 155 P C 1.355 178.664 177.300 0.016 0.000 1.148 155 P CA 1.663 64.767 63.100 0.008 0.000 0.828 155 P CB 0.278 31.963 31.700 -0.025 0.000 0.783 156 K N -0.979 119.378 120.400 -0.073 0.000 2.209 156 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 156 K C 1.964 178.539 176.600 -0.042 0.000 1.048 156 K CA 1.609 57.819 56.287 -0.128 0.000 0.940 156 K CB -2.038 30.297 32.500 -0.275 0.000 0.729 156 K HN 0.330 nan 8.250 nan 0.000 0.451 157 Y N 0.455 120.840 120.300 0.143 0.000 2.503 157 Y HA -0.057 4.493 4.550 -0.001 0.000 0.278 157 Y C 2.753 178.850 175.900 0.328 0.000 1.111 157 Y CA 0.769 59.003 58.100 0.224 0.000 1.270 157 Y CB 0.721 39.308 38.460 0.211 0.000 1.063 157 Y HN 0.419 nan 8.280 nan 0.000 0.548 158 S N -1.985 113.952 115.700 0.394 0.000 2.502 158 S HA 0.050 4.520 4.470 -0.001 0.000 0.215 158 S C 0.076 174.887 174.600 0.350 0.000 1.009 158 S CA -0.333 58.097 58.200 0.384 0.000 0.908 158 S CB -0.046 63.312 63.200 0.263 0.000 0.801 158 S HN 0.036 nan 8.310 nan 0.000 0.505 159 D N 1.968 122.481 120.400 0.188 0.000 2.399 159 D HA 0.466 5.105 4.640 -0.001 0.000 0.241 159 D C 1.194 177.375 176.300 -0.199 0.000 1.133 159 D CA 1.550 55.570 54.000 0.032 0.000 0.890 159 D CB 0.780 41.569 40.800 -0.019 0.000 1.201 159 D HN 0.414 nan 8.370 nan 0.000 0.432 160 G N 1.138 109.794 108.800 -0.240 0.000 2.131 160 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.223 160 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.223 160 G C 0.329 174.846 174.900 -0.638 0.000 0.990 160 G CA -0.316 44.510 45.100 -0.456 0.000 0.671 160 G HN 0.376 nan 8.290 nan 0.000 0.521 161 F N 1.079 121.062 119.950 0.055 0.000 2.764 161 F HA 0.528 5.055 4.527 -0.001 0.000 0.310 161 F C 1.500 177.329 175.800 0.049 0.000 1.124 161 F CA 0.203 58.235 58.000 0.055 0.000 1.252 161 F CB 0.620 39.661 39.000 0.068 0.000 1.010 161 F HN 0.900 nan 8.300 nan 0.000 0.518 162 G N 0.910 109.790 108.800 0.133 0.000 2.725 162 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.220 162 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.220 162 G C -2.650 172.316 174.900 0.110 0.000 1.357 162 G CA -1.459 43.702 45.100 0.101 0.000 0.866 162 G HN 0.038 nan 8.290 nan 0.000 0.548 163 P HA 0.265 nan 4.420 nan 0.000 0.262 163 P C 0.091 177.449 177.300 0.096 0.000 1.199 163 P CA 0.407 63.553 63.100 0.078 0.000 0.763 163 P CB 0.348 32.081 31.700 0.056 0.000 0.790 164 K N 4.619 125.086 120.400 0.110 0.000 2.154 164 K HA 0.318 4.638 4.320 -0.001 0.000 0.264 164 K C -2.125 174.539 176.600 0.108 0.000 1.008 164 K CA -1.676 54.692 56.287 0.135 0.000 0.937 164 K CB -0.203 32.395 32.500 0.162 0.000 1.002 164 K HN 0.304 nan 8.250 nan 0.000 0.469 165 P HA -0.023 nan 4.420 nan 0.000 0.263 165 P C -0.834 176.531 177.300 0.108 0.000 1.195 165 P CA 0.157 63.294 63.100 0.063 0.000 0.762 165 P CB 0.647 32.363 31.700 0.027 0.000 0.799 166 A N 2.777 125.635 122.820 0.064 0.000 2.250 166 A HA 0.386 4.705 4.320 -0.001 0.000 0.283 166 A C 0.442 178.066 177.584 0.067 0.000 1.206 166 A CA -0.205 51.872 52.037 0.067 0.000 0.840 166 A CB -0.243 18.785 19.000 0.047 0.000 1.220 166 A HN 0.575 nan 8.150 nan 0.000 0.505 167 D N -1.823 118.604 120.400 0.044 0.000 2.800 167 D HA -0.131 4.508 4.640 -0.001 0.000 0.232 167 D C -0.666 175.627 176.300 -0.012 0.000 1.137 167 D CA 1.243 55.256 54.000 0.021 0.000 0.718 167 D CB -1.483 39.340 40.800 0.038 0.000 1.084 167 D HN 0.462 nan 8.370 nan 0.000 0.432 168 I N 0.410 120.963 120.570 -0.029 0.000 2.378 168 I HA 0.412 4.582 4.170 -0.001 0.000 0.291 168 I C 0.315 176.303 176.117 -0.215 0.000 0.992 168 I CA -0.875 60.337 61.300 -0.147 0.000 1.154 168 I CB 1.422 39.350 38.000 -0.119 0.000 1.315 168 I HN -0.200 nan 8.210 nan 0.000 0.448 169 I N 5.594 125.963 120.570 -0.336 0.000 2.406 169 I HA 0.308 4.477 4.170 -0.001 0.000 0.290 169 I C -0.562 175.271 176.117 -0.473 0.000 0.999 169 I CA -0.271 60.858 61.300 -0.285 0.000 1.124 169 I CB 1.257 39.143 38.000 -0.190 0.000 1.289 169 I HN 0.451 nan 8.210 nan 0.000 0.441 170 H N 4.657 123.641 119.070 -0.144 0.000 2.459 170 H HA 0.753 5.309 4.556 -0.001 0.000 0.332 170 H C -0.350 174.732 175.328 -0.411 0.000 1.094 170 H CA -0.696 55.189 56.048 -0.273 0.000 1.224 170 H CB 1.562 31.257 29.762 -0.112 0.000 1.449 170 H HN 0.413 nan 8.280 nan 0.000 0.484 171 V N 0.627 120.266 119.914 -0.459 0.000 3.141 171 V HA 0.660 4.780 4.120 -0.001 0.000 0.312 171 V C -2.883 173.085 176.094 -0.211 0.000 1.157 171 V CA -3.211 58.911 62.300 -0.297 0.000 1.041 171 V CB 2.262 34.047 31.823 -0.062 0.000 1.071 171 V HN 0.489 nan 8.190 nan 0.000 0.441 172 P HA 0.208 nan 4.420 nan 0.000 0.268 172 P C -0.629 176.864 177.300 0.322 0.000 1.205 172 P CA 0.091 63.387 63.100 0.327 0.000 0.771 172 P CB 0.064 31.925 31.700 0.268 0.000 0.858 173 F N 3.786 123.794 119.950 0.096 0.000 2.563 173 F HA -0.027 4.499 4.527 -0.001 0.000 0.363 173 F C 1.316 176.746 175.800 -0.616 0.000 1.123 173 F CA 0.835 58.644 58.000 -0.318 0.000 1.307 173 F CB 0.083 38.957 39.000 -0.210 0.000 1.115 173 F HN 0.414 nan 8.300 nan 0.000 0.592 174 N N 1.755 119.111 118.700 -2.240 0.000 2.909 174 N HA -0.257 4.483 4.740 -0.001 0.000 0.242 174 N C -0.891 174.028 175.510 -0.985 0.000 0.975 174 N CA 1.295 53.101 53.050 -2.073 0.000 0.921 174 N CB -1.364 36.530 38.487 -0.989 0.000 1.112 174 N HN 0.633 nan 8.380 nan 0.000 0.581 175 D N 1.077 121.145 120.400 -0.553 0.000 2.499 175 D HA 0.194 4.834 4.640 -0.001 0.000 0.225 175 D C 1.229 177.677 176.300 0.245 0.000 1.124 175 D CA -0.484 53.496 54.000 -0.033 0.000 0.938 175 D CB 0.274 41.114 40.800 0.067 0.000 1.014 175 D HN 0.094 nan 8.370 nan 0.000 0.517 176 L N 4.459 125.879 121.223 0.330 0.000 2.083 176 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 176 L C 2.020 179.036 176.870 0.244 0.000 1.083 176 L CA 1.761 56.821 54.840 0.366 0.000 0.752 176 L CB -0.620 41.610 42.059 0.286 0.000 0.899 176 L HN 0.592 nan 8.230 nan 0.000 0.433 177 H N -0.669 118.478 119.070 0.128 0.000 2.387 177 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 177 H C 1.936 177.318 175.328 0.090 0.000 1.090 177 H CA 1.265 57.368 56.048 0.091 0.000 1.332 177 H CB 0.342 30.145 29.762 0.067 0.000 1.386 177 H HN 0.464 nan 8.280 nan 0.000 0.516 178 A N 0.661 123.488 122.820 0.012 0.000 1.908 178 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 178 A C 2.798 180.356 177.584 -0.044 0.000 1.181 178 A CA 1.751 53.765 52.037 -0.037 0.000 0.627 178 A CB -0.926 18.122 19.000 0.081 0.000 0.818 178 A HN 0.308 nan 8.150 nan 0.000 0.445 179 V N 0.320 120.272 119.914 0.063 0.000 2.295 179 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 179 V C 2.534 178.611 176.094 -0.028 0.000 1.049 179 V CA 2.395 64.720 62.300 0.043 0.000 1.024 179 V CB -0.739 31.182 31.823 0.164 0.000 0.648 179 V HN 0.709 nan 8.190 nan 0.000 0.447 180 K N 0.436 120.827 120.400 -0.014 0.000 2.103 180 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 180 K C 2.143 178.693 176.600 -0.083 0.000 1.048 180 K CA 1.644 57.925 56.287 -0.010 0.000 0.930 180 K CB -0.327 32.196 32.500 0.039 0.000 0.716 180 K HN 0.436 nan 8.250 nan 0.000 0.444 181 A N 0.666 123.367 122.820 -0.198 0.000 1.930 181 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 181 A C 2.112 179.617 177.584 -0.132 0.000 1.175 181 A CA 1.749 53.667 52.037 -0.198 0.000 0.627 181 A CB -0.478 18.343 19.000 -0.298 0.000 0.815 181 A HN 0.307 nan 8.150 nan 0.000 0.443 182 V N -3.772 116.062 119.914 -0.134 0.000 3.354 182 V HA 0.255 4.374 4.120 -0.001 0.000 0.258 182 V C 1.038 177.026 176.094 -0.176 0.000 1.159 182 V CA 0.158 62.378 62.300 -0.133 0.000 1.125 182 V CB -0.780 30.966 31.823 -0.128 0.000 0.774 182 V HN 0.407 nan 8.190 nan 0.000 0.464 183 M N 2.967 122.431 119.600 -0.228 0.000 2.235 183 M HA 0.433 4.913 4.480 -0.001 0.000 0.351 183 M C -0.330 175.590 176.300 -0.633 0.000 1.178 183 M CA 0.137 55.190 55.300 -0.412 0.000 1.143 183 M CB 1.047 33.389 32.600 -0.430 0.000 1.530 183 M HN 0.665 nan 8.290 nan 0.000 0.461 184 D N 0.828 120.864 120.400 -0.606 0.000 2.825 184 D HA 0.135 4.775 4.640 -0.001 0.000 0.327 184 D C -0.194 176.037 176.300 -0.116 0.000 1.277 184 D CA -0.530 53.258 54.000 -0.353 0.000 0.950 184 D CB -0.018 40.721 40.800 -0.102 0.000 1.438 184 D HN 0.555 nan 8.370 nan 0.000 0.526 185 D N -1.386 119.075 120.400 0.102 0.000 2.371 185 D HA -0.129 4.511 4.640 -0.001 0.000 0.221 185 D C 0.549 176.855 176.300 0.010 0.000 0.986 185 D CA 1.024 55.078 54.000 0.090 0.000 0.899 185 D CB -0.488 40.368 40.800 0.094 0.000 0.902 185 D HN 0.420 nan 8.370 nan 0.000 0.530 186 H N -0.905 118.144 119.070 -0.034 0.000 2.517 186 H HA 0.281 4.836 4.556 -0.001 0.000 0.282 186 H C -0.203 175.101 175.328 -0.039 0.000 1.023 186 H CA 0.098 56.138 56.048 -0.013 0.000 1.169 186 H CB 0.353 30.114 29.762 -0.001 0.000 1.454 186 H HN -0.056 nan 8.280 nan 0.000 0.556 187 T N 0.163 114.716 114.554 -0.002 0.000 2.767 187 T HA 0.110 4.459 4.350 -0.001 0.000 0.288 187 T C 1.281 175.954 174.700 -0.045 0.000 0.963 187 T CA -0.337 61.733 62.100 -0.051 0.000 1.019 187 T CB 1.002 69.793 68.868 -0.128 0.000 0.923 187 T HN 0.576 nan 8.240 nan 0.000 0.468 188 C N 1.724 121.006 119.300 -0.030 0.000 2.611 188 C HA 0.770 5.230 4.460 -0.001 0.000 0.282 188 C C 0.909 175.882 174.990 -0.028 0.000 1.321 188 C CA 0.010 59.024 59.018 -0.006 0.000 1.747 188 C CB -1.042 26.717 27.740 0.032 0.000 2.124 188 C HN 0.927 nan 8.230 nan 0.000 0.531 189 A N -0.086 122.695 122.820 -0.065 0.000 2.604 189 A HA 0.674 4.994 4.320 -0.001 0.000 0.295 189 A C -1.523 175.990 177.584 -0.119 0.000 1.067 189 A CA -0.225 51.758 52.037 -0.089 0.000 0.683 189 A CB 0.965 19.911 19.000 -0.091 0.000 1.281 189 A HN 0.446 nan 8.150 nan 0.000 0.407 190 V N 1.399 121.259 119.914 -0.091 0.000 2.409 190 V HA 0.518 4.638 4.120 -0.001 0.000 0.291 190 V C -0.495 175.597 176.094 -0.003 0.000 1.020 190 V CA -0.540 61.720 62.300 -0.066 0.000 0.848 190 V CB 1.468 33.294 31.823 0.004 0.000 0.990 190 V HN 0.703 nan 8.190 nan 0.000 0.430 191 V N 5.747 125.634 119.914 -0.046 0.000 2.398 191 V HA 0.677 4.796 4.120 -0.001 0.000 0.286 191 V C -0.276 176.003 176.094 0.308 0.000 1.026 191 V CA -0.469 61.832 62.300 0.003 0.000 0.868 191 V CB 1.780 33.364 31.823 -0.398 0.000 0.982 191 V HN 0.608 nan 8.190 nan 0.000 0.443 192 V N 4.516 124.670 119.914 0.400 0.000 2.932 192 V HA 0.492 4.612 4.120 -0.001 0.000 0.307 192 V C -0.730 175.547 176.094 0.305 0.000 1.147 192 V CA -0.538 62.047 62.300 0.475 0.000 0.951 192 V CB 2.606 34.648 31.823 0.365 0.000 1.031 192 V HN 0.991 nan 8.190 nan 0.000 0.426 193 E N 7.170 127.541 120.200 0.284 0.000 2.152 193 E HA 0.279 4.629 4.350 -0.001 0.000 0.285 193 E C -1.902 174.711 176.600 0.022 0.000 1.043 193 E CA -1.554 54.914 56.400 0.113 0.000 0.839 193 E CB 1.565 31.289 29.700 0.041 0.000 1.069 193 E HN 0.501 nan 8.360 nan 0.000 0.399 194 P HA -0.167 nan 4.420 nan 0.000 0.217 194 P C -0.208 177.132 177.300 0.066 0.000 1.151 194 P CA 1.384 64.342 63.100 -0.237 0.000 0.849 194 P CB 0.267 31.800 31.700 -0.278 0.000 0.787 195 I N -1.145 119.459 120.570 0.056 0.000 2.478 195 I HA 0.175 4.345 4.170 -0.001 0.000 0.287 195 I C -0.039 176.011 176.117 -0.111 0.000 1.042 195 I CA -0.752 60.563 61.300 0.025 0.000 1.067 195 I CB 2.034 40.057 38.000 0.038 0.000 1.233 195 I HN -0.315 nan 8.210 nan 0.000 0.431 196 Q N 4.447 124.049 119.800 -0.329 0.000 2.348 196 Q HA 0.147 4.487 4.340 -0.001 0.000 0.251 196 Q C 1.165 177.049 176.000 -0.194 0.000 1.113 196 Q CA -0.073 55.522 55.803 -0.347 0.000 0.902 196 Q CB 1.340 29.696 28.738 -0.638 0.000 1.333 196 Q HN 0.969 nan 8.270 nan 0.000 0.457 197 G N 2.827 111.561 108.800 -0.110 0.000 2.424 197 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.214 197 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.214 197 G C 1.111 175.950 174.900 -0.103 0.000 1.202 197 G CA 0.237 45.284 45.100 -0.089 0.000 0.793 197 G HN 0.472 nan 8.290 nan 0.000 0.534 198 E N 0.886 121.028 120.200 -0.097 0.000 2.150 198 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 198 E C 2.236 178.784 176.600 -0.088 0.000 0.985 198 E CA 0.791 57.118 56.400 -0.121 0.000 0.814 198 E CB -0.592 28.997 29.700 -0.185 0.000 0.752 198 E HN 0.304 nan 8.360 nan 0.000 0.466 199 G N 0.220 108.966 108.800 -0.090 0.000 3.455 199 G HA2 0.285 4.244 3.960 -0.001 0.000 0.250 199 G HA3 0.285 4.244 3.960 -0.001 0.000 0.250 199 G C 0.846 175.688 174.900 -0.096 0.000 1.071 199 G CA 0.146 45.194 45.100 -0.087 0.000 1.812 199 G HN 0.281 nan 8.290 nan 0.000 0.643 200 G N -0.520 108.234 108.800 -0.076 0.000 2.160 200 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.251 200 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.251 200 G C 0.661 175.518 174.900 -0.070 0.000 1.008 200 G CA 0.064 45.127 45.100 -0.061 0.000 0.724 200 G HN 1.562 nan 8.290 nan 0.000 0.514 201 V N -1.267 118.591 119.914 -0.094 0.000 5.915 201 V HA -0.228 3.891 4.120 -0.001 0.000 0.250 201 V C 0.498 176.551 176.094 -0.068 0.000 0.647 201 V CA 1.820 64.067 62.300 -0.088 0.000 0.573 201 V CB -1.358 30.417 31.823 -0.081 0.000 0.266 201 V HN 0.817 nan 8.190 nan 0.000 0.580 202 Q N 1.254 120.994 119.800 -0.101 0.000 2.325 202 Q HA 0.755 5.094 4.340 -0.001 0.000 0.262 202 Q C 0.288 176.324 176.000 0.060 0.000 0.968 202 Q CA 0.435 56.223 55.803 -0.025 0.000 0.877 202 Q CB 2.115 30.834 28.738 -0.031 0.000 1.253 202 Q HN 0.836 nan 8.270 nan 0.000 0.448 203 A N 2.006 124.927 122.820 0.168 0.000 2.327 203 A HA 0.663 4.982 4.320 -0.001 0.000 0.283 203 A C 0.099 177.925 177.584 0.403 0.000 1.127 203 A CA -0.299 51.902 52.037 0.272 0.000 0.810 203 A CB 0.545 19.663 19.000 0.197 0.000 1.066 203 A HN 0.777 nan 8.150 nan 0.000 0.492 204 A N 2.108 125.189 122.820 0.435 0.000 2.498 204 A HA 0.495 4.815 4.320 -0.001 0.000 0.239 204 A C 1.018 178.749 177.584 0.246 0.000 1.068 204 A CA 0.535 52.654 52.037 0.136 0.000 0.766 204 A CB -0.452 18.536 19.000 -0.019 0.000 1.003 204 A HN 1.589 nan 8.150 nan 0.000 0.497 205 T N 0.743 115.371 114.554 0.125 0.000 2.899 205 T HA 0.378 4.728 4.350 -0.001 0.000 0.295 205 T C -1.831 173.031 174.700 0.270 0.000 1.033 205 T CA -1.203 61.011 62.100 0.190 0.000 1.084 205 T CB 0.755 69.677 68.868 0.090 0.000 0.979 205 T HN 0.362 nan 8.240 nan 0.000 0.532 206 P HA -0.139 nan 4.420 nan 0.000 0.215 206 P C 1.449 178.841 177.300 0.154 0.000 1.157 206 P CA 1.157 64.416 63.100 0.266 0.000 0.874 206 P CB 0.097 31.899 31.700 0.170 0.000 0.790 207 E N -1.720 118.554 120.200 0.123 0.000 2.106 207 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 207 E C 1.837 178.491 176.600 0.090 0.000 0.984 207 E CA 0.699 57.153 56.400 0.090 0.000 0.806 207 E CB -0.463 29.286 29.700 0.082 0.000 0.750 207 E HN 0.108 nan 8.360 nan 0.000 0.458 208 F N 0.881 120.797 119.950 -0.057 0.000 2.084 208 F HA -0.165 4.362 4.527 -0.001 0.000 0.296 208 F C 1.986 177.710 175.800 -0.127 0.000 1.111 208 F CA 1.106 59.030 58.000 -0.125 0.000 1.224 208 F CB -0.422 38.425 39.000 -0.255 0.000 0.991 208 F HN 0.068 nan 8.300 nan 0.000 0.471 209 L N 0.826 121.900 121.223 -0.248 0.000 2.056 209 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 209 L C 2.553 179.323 176.870 -0.166 0.000 1.078 209 L CA 1.695 56.335 54.840 -0.333 0.000 0.749 209 L CB -0.930 40.919 42.059 -0.349 0.000 0.901 209 L HN 0.052 nan 8.230 nan 0.000 0.433 210 K N -0.447 119.917 120.400 -0.060 0.000 2.063 210 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 210 K C 1.944 178.504 176.600 -0.067 0.000 1.048 210 K CA 1.462 57.733 56.287 -0.026 0.000 0.928 210 K CB -0.652 31.858 32.500 0.018 0.000 0.713 210 K HN 0.485 nan 8.250 nan 0.000 0.442 211 G N 1.428 110.176 108.800 -0.088 0.000 2.440 211 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 211 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 211 G C 1.492 176.318 174.900 -0.124 0.000 1.154 211 G CA 0.472 45.522 45.100 -0.082 0.000 0.767 211 G HN 0.187 nan 8.290 nan 0.000 0.552 212 L N 0.556 121.637 121.223 -0.237 0.000 2.042 212 L HA -0.013 4.327 4.340 -0.001 0.000 0.210 212 L C 2.777 179.578 176.870 -0.114 0.000 1.076 212 L CA 1.719 56.437 54.840 -0.203 0.000 0.749 212 L CB -0.851 41.027 42.059 -0.302 0.000 0.893 212 L HN 0.237 nan 8.230 nan 0.000 0.432 213 R N 0.054 120.486 120.500 -0.112 0.000 2.081 213 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 213 R C 1.877 178.122 176.300 -0.091 0.000 1.131 213 R CA 1.651 57.683 56.100 -0.114 0.000 0.960 213 R CB -0.571 29.663 30.300 -0.111 0.000 0.856 213 R HN 0.338 nan 8.270 nan 0.000 0.436 214 D N 0.148 120.505 120.400 -0.072 0.000 2.117 214 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 214 D C 1.937 178.203 176.300 -0.058 0.000 0.987 214 D CA 1.353 55.318 54.000 -0.060 0.000 0.829 214 D CB -0.134 40.640 40.800 -0.044 0.000 0.961 214 D HN 0.282 nan 8.370 nan 0.000 0.460 215 L N 0.159 121.362 121.223 -0.033 0.000 2.072 215 L HA -0.133 4.207 4.340 -0.001 0.000 0.205 215 L C 2.654 179.556 176.870 0.053 0.000 1.079 215 L CA 0.636 55.493 54.840 0.028 0.000 0.752 215 L CB -0.285 41.819 42.059 0.075 0.000 0.906 215 L HN 0.107 nan 8.230 nan 0.000 0.436 216 C N -0.026 119.271 119.300 -0.004 0.000 2.429 216 C HA -0.169 4.291 4.460 -0.001 0.000 0.277 216 C C 2.429 177.390 174.990 -0.048 0.000 1.262 216 C CA 0.664 59.667 59.018 -0.025 0.000 1.733 216 C CB -0.778 26.915 27.740 -0.078 0.000 2.010 216 C HN 0.551 nan 8.230 nan 0.000 0.483 217 D N 0.304 120.660 120.400 -0.073 0.000 2.123 217 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 217 D C 2.116 178.357 176.300 -0.098 0.000 0.992 217 D CA 1.213 55.165 54.000 -0.080 0.000 0.833 217 D CB -0.581 40.172 40.800 -0.079 0.000 0.954 217 D HN 0.638 nan 8.370 nan 0.000 0.455 218 E N -0.266 119.845 120.200 -0.148 0.000 2.077 218 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 218 E C 1.104 177.500 176.600 -0.340 0.000 0.989 218 E CA 0.873 57.108 56.400 -0.274 0.000 0.800 218 E CB 0.129 29.587 29.700 -0.402 0.000 0.746 218 E HN 0.412 nan 8.360 nan 0.000 0.452 219 H N -0.156 118.875 119.070 -0.066 0.000 2.549 219 H HA 0.158 4.714 4.556 -0.001 0.000 0.279 219 H C 0.096 175.347 175.328 -0.128 0.000 1.018 219 H CA 0.342 56.342 56.048 -0.081 0.000 1.175 219 H CB 0.502 30.224 29.762 -0.068 0.000 1.485 219 H HN 0.263 nan 8.280 nan 0.000 0.543 220 Q N -0.440 119.330 119.800 -0.051 0.000 2.468 220 Q HA -0.149 4.191 4.340 -0.001 0.000 0.289 220 Q C -0.173 175.770 176.000 -0.096 0.000 1.299 220 Q CA 0.413 56.150 55.803 -0.109 0.000 0.838 220 Q CB -1.371 27.197 28.738 -0.283 0.000 1.195 220 Q HN 0.473 nan 8.270 nan 0.000 0.456 221 A N 0.345 123.140 122.820 -0.042 0.000 2.311 221 A HA 0.800 5.120 4.320 -0.001 0.000 0.334 221 A C -0.102 177.435 177.584 -0.078 0.000 1.139 221 A CA -0.669 51.342 52.037 -0.043 0.000 0.830 221 A CB 0.935 19.914 19.000 -0.035 0.000 1.234 221 A HN 0.283 nan 8.150 nan 0.000 0.483 222 L N 1.320 122.481 121.223 -0.103 0.000 2.289 222 L HA 0.339 4.679 4.340 -0.001 0.000 0.285 222 L C -0.555 176.228 176.870 -0.146 0.000 1.049 222 L CA -0.772 53.968 54.840 -0.167 0.000 0.804 222 L CB 1.222 43.149 42.059 -0.220 0.000 1.195 222 L HN 0.612 nan 8.230 nan 0.000 0.428 223 L N 5.091 126.196 121.223 -0.195 0.000 2.315 223 L HA 0.308 4.647 4.340 -0.001 0.000 0.283 223 L C -0.363 176.380 176.870 -0.213 0.000 1.089 223 L CA 0.180 54.904 54.840 -0.193 0.000 0.833 223 L CB 1.138 43.019 42.059 -0.296 0.000 1.170 223 L HN 0.263 nan 8.230 nan 0.000 0.442 224 V N 6.994 126.889 119.914 -0.031 0.000 2.328 224 V HA 0.339 4.459 4.120 -0.001 0.000 0.278 224 V C -0.031 176.252 176.094 0.315 0.000 1.021 224 V CA -0.391 61.947 62.300 0.063 0.000 0.838 224 V CB 0.785 32.671 31.823 0.106 0.000 0.999 224 V HN 0.515 nan 8.190 nan 0.000 0.447 225 F N 3.006 122.960 119.950 0.006 0.000 2.391 225 F HA 0.289 4.816 4.527 -0.000 0.000 0.359 225 F C 0.606 176.478 175.800 0.121 0.000 1.122 225 F CA -0.701 57.335 58.000 0.060 0.000 1.120 225 F CB 1.294 40.303 39.000 0.016 0.000 1.142 225 F HN 0.465 nan 8.300 nan 0.000 0.483 226 D N 5.087 125.686 120.400 0.331 0.000 2.402 226 D HA 0.028 4.668 4.640 -0.001 0.000 0.235 226 D C 0.200 176.651 176.300 0.251 0.000 1.226 226 D CA 0.232 54.408 54.000 0.293 0.000 0.918 226 D CB 0.513 41.564 40.800 0.419 0.000 1.043 226 D HN 0.562 nan 8.370 nan 0.000 0.506 227 E N 2.798 123.159 120.200 0.269 0.000 2.496 227 E HA 0.056 4.406 4.350 -0.001 0.000 0.202 227 E C 1.549 178.321 176.600 0.287 0.000 1.021 227 E CA -0.160 56.425 56.400 0.308 0.000 1.015 227 E CB 1.004 30.992 29.700 0.480 0.000 1.102 227 E HN 0.315 nan 8.360 nan 0.000 0.452 228 V N 0.923 120.968 119.914 0.219 0.000 2.332 228 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 228 V C 2.408 178.590 176.094 0.148 0.000 1.055 228 V CA 2.111 64.520 62.300 0.181 0.000 1.038 228 V CB -0.230 31.682 31.823 0.148 0.000 0.651 228 V HN 0.351 nan 8.190 nan 0.000 0.450 229 Q N -0.768 119.110 119.800 0.129 0.000 2.134 229 Q HA -0.126 4.214 4.340 -0.001 0.000 0.195 229 Q C 2.244 178.279 176.000 0.059 0.000 0.958 229 Q CA 1.644 57.493 55.803 0.077 0.000 0.840 229 Q CB 0.034 28.805 28.738 0.055 0.000 0.918 229 Q HN 0.833 nan 8.270 nan 0.000 0.467 230 C N -0.569 118.785 119.300 0.089 0.000 2.626 230 C HA 0.479 4.938 4.460 -0.001 0.000 0.266 230 C C 1.260 176.312 174.990 0.102 0.000 1.317 230 C CA -0.454 58.607 59.018 0.072 0.000 1.716 230 C CB -1.271 26.519 27.740 0.083 0.000 1.819 230 C HN 0.381 nan 8.230 nan 0.000 0.578 231 G N -1.323 107.575 108.800 0.162 0.000 2.525 231 G HA2 0.491 4.450 3.960 -0.001 0.000 0.287 231 G HA3 0.491 4.450 3.960 -0.001 0.000 0.287 231 G C 0.352 175.127 174.900 -0.207 0.000 1.350 231 G CA -0.464 44.713 45.100 0.128 0.000 1.039 231 G HN 0.306 nan 8.290 nan 0.000 0.513 232 M N -0.460 118.726 119.600 -0.690 0.000 2.212 232 M HA -0.215 4.264 4.480 -0.001 0.000 0.193 232 M C 1.464 177.561 176.300 -0.339 0.000 0.493 232 M CA 1.204 56.194 55.300 -0.516 0.000 0.427 232 M CB -2.067 30.419 32.600 -0.191 0.000 1.120 232 M HN 2.187 nan 8.290 nan 0.000 0.929 233 G N -0.764 107.822 108.800 -0.357 0.000 2.199 233 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.254 233 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.254 233 G C 0.733 175.529 174.900 -0.174 0.000 0.982 233 G CA 0.933 45.894 45.100 -0.233 0.000 0.632 233 G HN 0.567 nan 8.290 nan 0.000 0.529 234 R N 1.396 121.802 120.500 -0.156 0.000 2.103 234 R HA -0.097 4.242 4.340 -0.001 0.000 0.242 234 R C 2.798 179.003 176.300 -0.159 0.000 1.142 234 R CA 3.159 59.179 56.100 -0.134 0.000 0.960 234 R CB -1.045 29.200 30.300 -0.093 0.000 0.858 234 R HN 0.799 nan 8.270 nan 0.000 0.439 235 T N -4.140 110.328 114.554 -0.143 0.000 3.100 235 T HA 0.250 4.599 4.350 -0.001 0.000 0.253 235 T C 1.350 175.906 174.700 -0.239 0.000 1.118 235 T CA 0.578 62.570 62.100 -0.180 0.000 1.058 235 T CB 0.260 69.054 68.868 -0.123 0.000 0.953 235 T HN 0.452 nan 8.240 nan 0.000 0.515 236 G N 0.534 109.223 108.800 -0.184 0.000 2.194 236 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.236 236 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.236 236 G C -0.339 174.641 174.900 0.134 0.000 0.987 236 G CA 0.052 45.108 45.100 -0.073 0.000 0.635 236 G HN 0.590 nan 8.290 nan 0.000 0.520 237 D N -0.287 120.135 120.400 0.036 0.000 2.299 237 D HA 0.429 5.069 4.640 -0.001 0.000 0.243 237 D C 1.335 177.583 176.300 -0.087 0.000 0.982 237 D CA -0.714 53.291 54.000 0.008 0.000 0.924 237 D CB 1.614 42.441 40.800 0.045 0.000 1.238 237 D HN -0.069 nan 8.370 nan 0.000 0.484 238 L N 0.467 121.621 121.223 -0.116 0.000 2.012 238 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 238 L C -0.067 176.515 176.870 -0.481 0.000 1.073 238 L CA 1.867 56.550 54.840 -0.262 0.000 0.748 238 L CB 0.035 42.012 42.059 -0.136 0.000 0.891 238 L HN 0.305 nan 8.230 nan 0.000 0.431 239 F N -2.986 116.966 119.950 0.004 0.000 2.576 239 F HA 0.394 4.921 4.527 -0.001 0.000 0.313 239 F C 0.965 176.793 175.800 0.047 0.000 1.078 239 F CA -0.293 57.758 58.000 0.085 0.000 0.921 239 F CB 1.517 40.682 39.000 0.276 0.000 1.232 239 F HN -0.157 nan 8.300 nan 0.000 0.459 240 A N 2.011 125.045 122.820 0.355 0.000 1.986 240 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 240 A C 1.918 179.784 177.584 0.471 0.000 1.171 240 A CA 2.254 54.489 52.037 0.330 0.000 0.640 240 A CB -1.409 17.777 19.000 0.311 0.000 0.811 240 A HN 0.929 nan 8.150 nan 0.000 0.451 241 Y N -1.339 119.249 120.300 0.478 0.000 2.256 241 Y HA -0.157 4.393 4.550 -0.001 0.000 0.288 241 Y C 2.015 178.153 175.900 0.397 0.000 1.155 241 Y CA 1.622 60.021 58.100 0.498 0.000 1.203 241 Y CB -0.622 38.140 38.460 0.503 0.000 0.980 241 Y HN 0.232 nan 8.280 nan 0.000 0.530 242 M N 0.016 119.413 119.600 -0.338 0.000 2.175 242 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 242 M C 2.217 178.531 176.300 0.023 0.000 1.063 242 M CA 2.122 57.277 55.300 -0.242 0.000 1.119 242 M CB -0.579 31.849 32.600 -0.287 0.000 1.377 242 M HN 0.513 nan 8.290 nan 0.000 0.415 243 H N -0.325 118.748 119.070 0.005 0.000 2.353 243 H HA -0.174 4.381 4.556 -0.001 0.000 0.300 243 H C 1.521 176.813 175.328 -0.061 0.000 1.090 243 H CA 2.074 58.091 56.048 -0.051 0.000 1.327 243 H CB -0.065 29.625 29.762 -0.121 0.000 1.383 243 H HN 0.378 nan 8.280 nan 0.000 0.508 244 Y N -0.559 119.802 120.300 0.102 0.000 2.395 244 Y HA 0.114 4.664 4.550 -0.001 0.000 0.293 244 Y C 2.144 178.073 175.900 0.048 0.000 1.123 244 Y CA 0.736 58.877 58.100 0.069 0.000 1.227 244 Y CB 0.156 38.729 38.460 0.189 0.000 1.012 244 Y HN 0.477 nan 8.280 nan 0.000 0.552 245 G N 0.482 109.419 108.800 0.229 0.000 2.176 245 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.252 245 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.252 245 G C -0.475 174.543 174.900 0.198 0.000 1.024 245 G CA 0.301 45.505 45.100 0.172 0.000 0.755 245 G HN 0.151 nan 8.290 nan 0.000 0.507 246 V N 1.068 121.156 119.914 0.290 0.000 2.357 246 V HA 0.527 4.647 4.120 -0.001 0.000 0.284 246 V C 0.579 176.728 176.094 0.092 0.000 1.018 246 V CA -0.290 62.117 62.300 0.179 0.000 0.841 246 V CB 1.665 33.614 31.823 0.210 0.000 0.991 246 V HN 0.295 nan 8.190 nan 0.000 0.437 247 T N 8.586 123.051 114.554 -0.148 0.000 2.749 247 T HA 0.366 4.716 4.350 -0.001 0.000 0.295 247 T C -2.169 172.011 174.700 -0.867 0.000 0.936 247 T CA -0.715 61.070 62.100 -0.525 0.000 1.060 247 T CB 1.349 69.994 68.868 -0.371 0.000 0.904 247 T HN 0.516 nan 8.240 nan 0.000 0.500 248 P HA 0.366 nan 4.420 nan 0.000 0.279 248 P C 0.185 176.868 177.300 -1.029 0.000 1.276 248 P CA -0.509 61.791 63.100 -1.333 0.000 0.801 248 P CB 1.317 32.039 31.700 -1.630 0.000 1.127 249 D N -0.424 119.606 120.400 -0.617 0.000 2.162 249 D HA 0.107 4.747 4.640 -0.001 0.000 0.205 249 D C 0.677 176.877 176.300 -0.166 0.000 0.964 249 D CA 1.343 55.129 54.000 -0.357 0.000 0.847 249 D CB 0.342 40.956 40.800 -0.309 0.000 0.988 249 D HN 0.331 nan 8.370 nan 0.000 0.480 250 I N 0.765 121.227 120.570 -0.180 0.000 2.647 250 I HA 0.356 4.525 4.170 -0.001 0.000 0.295 250 I C -0.847 175.276 176.117 0.009 0.000 1.078 250 I CA -0.823 60.465 61.300 -0.020 0.000 1.048 250 I CB 3.144 41.116 38.000 -0.047 0.000 1.239 250 I HN -0.193 nan 8.210 nan 0.000 0.421 251 L N 4.718 126.012 121.223 0.119 0.000 2.401 251 L HA 0.706 5.046 4.340 -0.001 0.000 0.266 251 L C -0.475 176.424 176.870 0.048 0.000 0.991 251 L CA -0.075 54.827 54.840 0.103 0.000 0.818 251 L CB 2.304 44.434 42.059 0.118 0.000 1.321 251 L HN 0.777 nan 8.230 nan 0.000 0.413 252 T N 0.373 114.981 114.554 0.090 0.000 2.855 252 T HA 0.683 5.033 4.350 -0.001 0.000 0.281 252 T C -0.462 174.332 174.700 0.157 0.000 1.007 252 T CA -0.677 61.471 62.100 0.078 0.000 1.009 252 T CB 1.699 70.592 68.868 0.042 0.000 0.983 252 T HN 0.552 nan 8.240 nan 0.000 0.455 253 S N 0.523 116.330 115.700 0.178 0.000 2.541 253 S HA 0.842 5.312 4.470 -0.001 0.000 0.280 253 S C -0.600 174.133 174.600 0.223 0.000 1.112 253 S CA 0.059 58.433 58.200 0.290 0.000 0.925 253 S CB 1.063 64.534 63.200 0.452 0.000 1.067 253 S HN 1.467 nan 8.310 nan 0.000 0.479 254 A N 3.612 126.554 122.820 0.204 0.000 4.642 254 A HA 0.754 5.074 4.320 -0.001 0.000 0.248 254 A C 0.337 177.998 177.584 0.129 0.000 0.987 254 A CA 0.176 52.307 52.037 0.158 0.000 0.622 254 A CB -0.496 18.579 19.000 0.125 0.000 1.769 254 A HN 0.880 nan 8.150 nan 0.000 0.864 255 K N -2.068 118.390 120.400 0.097 0.000 7.614 255 K HA -0.394 3.926 4.320 -0.001 0.000 0.367 255 K C 1.707 178.337 176.600 0.050 0.000 0.578 255 K CA 2.303 58.628 56.287 0.064 0.000 1.269 255 K CB -1.667 30.865 32.500 0.054 0.000 0.795 255 K HN 1.439 nan 8.250 nan 0.000 0.991 256 A N 1.219 124.060 122.820 0.035 0.000 2.070 256 A HA -0.087 4.233 4.320 -0.001 0.000 0.220 256 A C 2.027 179.629 177.584 0.030 0.000 1.159 256 A CA 1.702 53.743 52.037 0.007 0.000 0.656 256 A CB -0.443 18.539 19.000 -0.030 0.000 0.800 256 A HN 0.413 nan 8.150 nan 0.000 0.453 257 L N -0.905 120.367 121.223 0.082 0.000 2.021 257 L HA -0.214 4.125 4.340 -0.001 0.000 0.215 257 L C 2.174 179.098 176.870 0.090 0.000 1.074 257 L CA 1.893 56.807 54.840 0.123 0.000 0.760 257 L CB -0.443 41.725 42.059 0.183 0.000 0.889 257 L HN 0.504 nan 8.230 nan 0.000 0.433 258 G N -2.598 106.253 108.800 0.085 0.000 3.277 258 G HA2 0.231 4.191 3.960 -0.001 0.000 0.243 258 G HA3 0.231 4.191 3.960 -0.001 0.000 0.243 258 G C 1.044 175.987 174.900 0.073 0.000 1.107 258 G CA 0.391 45.540 45.100 0.082 0.000 0.771 258 G HN 0.584 nan 8.290 nan 0.000 0.544 259 G N -0.482 108.339 108.800 0.034 0.000 2.269 259 G HA2 0.128 4.088 3.960 -0.001 0.000 0.277 259 G HA3 0.128 4.088 3.960 -0.001 0.000 0.277 259 G C 1.162 176.068 174.900 0.010 0.000 1.008 259 G CA 1.405 46.505 45.100 0.001 0.000 0.774 259 G HN 1.797 nan 8.290 nan 0.000 0.511 260 G N -2.143 106.681 108.800 0.039 0.000 2.624 260 G HA2 0.038 3.998 3.960 -0.001 0.000 0.190 260 G HA3 0.038 3.998 3.960 -0.001 0.000 0.190 260 G C 0.254 175.185 174.900 0.051 0.000 1.008 260 G CA 0.191 45.308 45.100 0.028 0.000 0.731 260 G HN 1.180 nan 8.290 nan 0.000 0.478 261 F N 3.847 123.779 119.950 -0.030 0.000 2.427 261 F HA 0.595 5.122 4.527 -0.001 0.000 0.352 261 F C -1.868 173.918 175.800 -0.022 0.000 1.100 261 F CA -2.375 55.602 58.000 -0.037 0.000 1.191 261 F CB 1.221 40.185 39.000 -0.059 0.000 1.128 261 F HN -0.137 nan 8.300 nan 0.000 0.533 262 P HA 0.083 nan 4.420 nan 0.000 0.258 262 P C -1.004 176.447 177.300 0.251 0.000 1.214 262 P CA 0.495 63.627 63.100 0.053 0.000 0.872 262 P CB 0.466 32.110 31.700 -0.093 0.000 0.890 263 V N 2.770 122.805 119.914 0.201 0.000 3.120 263 V HA 0.727 4.847 4.120 -0.001 0.000 0.303 263 V C -1.101 175.090 176.094 0.163 0.000 1.238 263 V CA -0.294 62.113 62.300 0.178 0.000 1.008 263 V CB 2.628 34.531 31.823 0.132 0.000 1.064 263 V HN 0.558 nan 8.190 nan 0.000 0.434 264 S N 3.716 119.532 115.700 0.193 0.000 2.596 264 S HA 0.992 5.462 4.470 -0.001 0.000 0.270 264 S C -0.877 173.896 174.600 0.288 0.000 1.155 264 S CA -0.155 58.169 58.200 0.206 0.000 0.827 264 S CB 1.855 65.140 63.200 0.141 0.000 1.130 264 S HN 2.253 nan 8.310 nan 0.000 0.467 265 A N 1.868 124.823 122.820 0.224 0.000 2.486 265 A HA 0.808 5.128 4.320 -0.001 0.000 0.300 265 A C -1.041 176.556 177.584 0.022 0.000 1.048 265 A CA -0.653 51.460 52.037 0.126 0.000 0.696 265 A CB 1.857 20.954 19.000 0.163 0.000 1.278 265 A HN 0.993 nan 8.150 nan 0.000 0.405 266 M N 3.588 123.146 119.600 -0.070 0.000 2.181 266 M HA 0.520 5.000 4.480 -0.001 0.000 0.323 266 M C -1.923 174.292 176.300 -0.142 0.000 1.004 266 M CA -0.556 54.703 55.300 -0.069 0.000 0.941 266 M CB 0.681 33.261 32.600 -0.034 0.000 1.579 266 M HN 0.664 nan 8.290 nan 0.000 0.427 267 L N 3.611 124.744 121.223 -0.149 0.000 2.317 267 L HA 0.732 5.071 4.340 -0.001 0.000 0.281 267 L C -0.047 176.688 176.870 -0.224 0.000 1.024 267 L CA -0.447 54.232 54.840 -0.270 0.000 0.810 267 L CB 1.803 43.613 42.059 -0.415 0.000 1.240 267 L HN 0.735 nan 8.230 nan 0.000 0.427 268 T N -0.071 114.320 114.554 -0.273 0.000 2.665 268 T HA 0.417 4.767 4.350 -0.001 0.000 0.303 268 T C -0.577 174.022 174.700 -0.168 0.000 1.334 268 T CA -0.195 61.821 62.100 -0.139 0.000 1.011 268 T CB 1.811 70.620 68.868 -0.099 0.000 1.573 268 T HN 0.783 nan 8.240 nan 0.000 0.492 269 T N 0.238 114.749 114.554 -0.071 0.000 2.847 269 T HA 0.359 4.708 4.350 -0.001 0.000 0.279 269 T C 1.068 175.731 174.700 -0.062 0.000 0.984 269 T CA -0.478 61.586 62.100 -0.060 0.000 0.988 269 T CB 1.157 70.013 68.868 -0.021 0.000 1.040 269 T HN 0.528 nan 8.240 nan 0.000 0.528 270 Q N 0.064 119.838 119.800 -0.044 0.000 2.119 270 Q HA -0.160 4.179 4.340 -0.001 0.000 0.201 270 Q C 1.964 177.959 176.000 -0.009 0.000 0.972 270 Q CA 1.912 57.698 55.803 -0.028 0.000 0.847 270 Q CB -0.350 28.375 28.738 -0.021 0.000 0.903 270 Q HN 0.880 nan 8.270 nan 0.000 0.433 271 E N 0.380 120.581 120.200 0.002 0.000 2.085 271 E HA -0.130 4.220 4.350 -0.001 0.000 0.194 271 E C 1.984 178.645 176.600 0.100 0.000 0.994 271 E CA 1.450 57.876 56.400 0.043 0.000 0.801 271 E CB -0.284 29.445 29.700 0.048 0.000 0.743 271 E HN 0.471 nan 8.360 nan 0.000 0.453 272 I N -0.074 120.507 120.570 0.018 0.000 2.333 272 I HA -0.155 4.015 4.170 -0.001 0.000 0.246 272 I C 2.330 178.434 176.117 -0.021 0.000 1.106 272 I CA 0.859 62.140 61.300 -0.031 0.000 1.411 272 I CB -0.361 37.467 38.000 -0.286 0.000 1.082 272 I HN 0.153 nan 8.210 nan 0.000 0.420 273 A N 0.898 123.683 122.820 -0.059 0.000 1.978 273 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 273 A C 2.439 180.022 177.584 -0.003 0.000 1.170 273 A CA 2.122 54.124 52.037 -0.059 0.000 0.636 273 A CB -0.855 18.121 19.000 -0.040 0.000 0.810 273 A HN 0.543 nan 8.150 nan 0.000 0.448 274 S N -0.161 115.549 115.700 0.017 0.000 2.507 274 S HA 0.133 4.603 4.470 -0.001 0.000 0.235 274 S C 1.859 176.486 174.600 0.046 0.000 0.988 274 S CA 1.047 59.264 58.200 0.029 0.000 0.944 274 S CB -0.486 62.722 63.200 0.014 0.000 0.762 274 S HN 0.850 nan 8.310 nan 0.000 0.526 275 A N 1.083 123.933 122.820 0.050 0.000 1.969 275 A HA 0.218 4.538 4.320 -0.001 0.000 0.218 275 A C 0.984 178.725 177.584 0.261 0.000 1.169 275 A CA 0.356 52.438 52.037 0.074 0.000 0.635 275 A CB -0.645 18.385 19.000 0.050 0.000 0.810 275 A HN 0.587 nan 8.150 nan 0.000 0.445 283 S N -0.831 114.881 115.700 0.020 0.000 2.535 283 S HA 0.361 4.830 4.470 -0.001 0.000 0.214 283 S C 0.758 175.354 174.600 -0.007 0.000 0.980 283 S CA 0.670 58.869 58.200 -0.002 0.000 0.907 283 S CB 0.450 63.642 63.200 -0.013 0.000 0.790 283 S HN 0.705 nan 8.310 nan 0.000 0.510 284 T N 1.206 115.781 114.554 0.034 0.000 2.912 284 T HA 0.510 4.860 4.350 -0.001 0.000 0.299 284 T C -1.956 172.825 174.700 0.135 0.000 1.052 284 T CA -0.494 61.633 62.100 0.043 0.000 0.996 284 T CB 1.723 70.648 68.868 0.096 0.000 1.070 284 T HN 0.319 nan 8.240 nan 0.000 0.465 285 Y N 1.469 121.759 120.300 -0.017 0.000 2.376 285 Y HA 0.548 5.098 4.550 -0.001 0.000 0.340 285 Y C 0.629 176.582 175.900 0.088 0.000 0.965 285 Y CA 0.721 58.835 58.100 0.023 0.000 1.078 285 Y CB 1.094 39.554 38.460 -0.000 0.000 1.193 285 Y HN 1.121 nan 8.280 nan 0.000 0.452 286 G N 2.614 111.074 108.800 -0.566 0.000 2.601 286 G HA2 0.284 4.243 3.960 -0.001 0.000 0.252 286 G HA3 0.284 4.243 3.960 -0.001 0.000 0.252 286 G C 0.017 174.932 174.900 0.025 0.000 1.294 286 G CA -0.153 44.725 45.100 -0.370 0.000 0.912 286 G HN 2.217 nan 8.290 nan 0.000 0.574 287 G N -1.251 107.584 108.800 0.059 0.000 3.445 287 G HA2 0.270 4.230 3.960 -0.001 0.000 0.686 287 G HA3 0.270 4.230 3.960 -0.001 0.000 0.686 287 G C -0.246 174.596 174.900 -0.098 0.000 1.113 287 G CA 0.770 45.872 45.100 0.002 0.000 0.974 287 G HN 1.899 nan 8.290 nan 0.000 0.492 288 N N 3.846 122.505 118.700 -0.069 0.000 2.440 288 N HA 0.161 4.901 4.740 -0.001 0.000 0.265 288 N C -0.553 174.877 175.510 -0.133 0.000 1.239 288 N CA -0.855 52.171 53.050 -0.039 0.000 0.909 288 N CB 1.221 39.757 38.487 0.081 0.000 1.066 288 N HN 0.148 nan 8.380 nan 0.000 0.474 289 P HA -0.186 nan 4.420 nan 0.000 0.216 289 P C 1.763 178.944 177.300 -0.197 0.000 1.157 289 P CA 0.991 64.015 63.100 -0.128 0.000 0.880 289 P CB 0.297 31.966 31.700 -0.050 0.000 0.791 290 L N -1.246 119.855 121.223 -0.203 0.000 2.017 290 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 290 L C 2.292 178.714 176.870 -0.746 0.000 1.073 290 L CA 1.904 56.504 54.840 -0.399 0.000 0.745 290 L CB -0.953 40.875 42.059 -0.385 0.000 0.894 290 L HN -0.042 nan 8.230 nan 0.000 0.432 291 A N -0.900 121.453 122.820 -0.778 0.000 1.883 291 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 291 A C 2.301 179.544 177.584 -0.568 0.000 1.186 291 A CA 2.053 53.550 52.037 -0.900 0.000 0.624 291 A CB -1.291 17.550 19.000 -0.265 0.000 0.822 291 A HN 0.628 nan 8.150 nan 0.000 0.444 292 C N -1.161 117.866 119.300 -0.456 0.000 2.450 292 C HA 0.184 4.643 4.460 -0.001 0.000 0.279 292 C C 3.278 178.071 174.990 -0.328 0.000 1.335 292 C CA 0.378 59.127 59.018 -0.450 0.000 1.749 292 C CB -1.361 26.058 27.740 -0.536 0.000 1.963 292 C HN 0.702 nan 8.230 nan 0.000 0.501 293 A N 0.651 123.287 122.820 -0.306 0.000 1.877 293 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 293 A C 2.287 179.744 177.584 -0.212 0.000 1.186 293 A CA 2.241 54.142 52.037 -0.227 0.000 0.620 293 A CB -0.792 18.082 19.000 -0.209 0.000 0.822 293 A HN 0.349 nan 8.150 nan 0.000 0.443 294 V N -0.153 119.582 119.914 -0.298 0.000 2.343 294 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 294 V C 3.040 179.050 176.094 -0.141 0.000 1.051 294 V CA 1.963 64.127 62.300 -0.227 0.000 1.036 294 V CB -1.237 30.394 31.823 -0.321 0.000 0.654 294 V HN 0.618 nan 8.190 nan 0.000 0.451 295 A N 0.437 123.159 122.820 -0.164 0.000 1.969 295 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 295 A C 2.392 179.973 177.584 -0.006 0.000 1.169 295 A CA 1.784 53.782 52.037 -0.064 0.000 0.635 295 A CB -1.090 17.858 19.000 -0.086 0.000 0.810 295 A HN 0.527 nan 8.150 nan 0.000 0.445 296 G N -0.360 108.399 108.800 -0.068 0.000 2.421 296 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.216 296 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.216 296 G C 1.751 176.675 174.900 0.039 0.000 1.171 296 G CA 1.387 46.472 45.100 -0.026 0.000 0.775 296 G HN 0.778 nan 8.290 nan 0.000 0.543 297 A N 1.033 123.848 122.820 -0.008 0.000 1.933 297 A HA 0.307 4.627 4.320 -0.001 0.000 0.218 297 A C 2.788 180.363 177.584 -0.014 0.000 1.175 297 A CA 2.168 54.202 52.037 -0.006 0.000 0.628 297 A CB -0.684 18.299 19.000 -0.028 0.000 0.814 297 A HN 0.747 nan 8.150 nan 0.000 0.444 298 A N -1.153 121.658 122.820 -0.015 0.000 1.873 298 A HA -0.029 4.291 4.320 -0.001 0.000 0.215 298 A C 2.053 179.640 177.584 0.006 0.000 1.186 298 A CA 1.484 53.497 52.037 -0.040 0.000 0.616 298 A CB -0.756 18.230 19.000 -0.024 0.000 0.823 298 A HN 0.614 nan 8.150 nan 0.000 0.442 299 F N 1.250 121.168 119.950 -0.054 0.000 2.095 299 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 299 F C 1.858 177.640 175.800 -0.031 0.000 1.104 299 F CA 2.255 60.238 58.000 -0.029 0.000 1.232 299 F CB -0.146 38.858 39.000 0.006 0.000 0.987 299 F HN 0.243 nan 8.300 nan 0.000 0.475 300 D N 0.472 121.000 120.400 0.214 0.000 2.158 300 D HA -0.203 4.436 4.640 -0.001 0.000 0.197 300 D C 2.321 178.617 176.300 -0.008 0.000 0.995 300 D CA 1.759 55.830 54.000 0.119 0.000 0.846 300 D CB -0.297 40.561 40.800 0.096 0.000 0.941 300 D HN 0.377 nan 8.370 nan 0.000 0.456 301 I N 0.071 120.608 120.570 -0.056 0.000 2.296 301 I HA -0.129 4.041 4.170 -0.001 0.000 0.242 301 I C 2.368 178.411 176.117 -0.123 0.000 1.087 301 I CA 0.426 61.675 61.300 -0.085 0.000 1.393 301 I CB -0.024 37.894 38.000 -0.137 0.000 1.093 301 I HN -0.100 nan 8.210 nan 0.000 0.421 302 I N 0.819 121.283 120.570 -0.178 0.000 2.179 302 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 302 I C 1.224 177.185 176.117 -0.260 0.000 1.088 302 I CA 1.229 62.401 61.300 -0.213 0.000 1.357 302 I CB -0.417 37.436 38.000 -0.245 0.000 1.051 302 I HN 0.225 nan 8.210 nan 0.000 0.409 303 N N 1.492 119.958 118.700 -0.391 0.000 3.243 303 N HA -0.001 4.738 4.740 -0.001 0.000 0.310 303 N C -0.512 174.892 175.510 -0.178 0.000 1.313 303 N CA 0.081 52.902 53.050 -0.381 0.000 1.204 303 N CB -0.296 37.756 38.487 -0.725 0.000 1.483 303 N HN 0.276 nan 8.380 nan 0.000 0.553 304 T N -2.727 111.755 114.554 -0.120 0.000 2.893 304 T HA 0.433 4.783 4.350 -0.001 0.000 0.291 304 T C -1.954 172.718 174.700 -0.046 0.000 1.028 304 T CA -1.932 60.133 62.100 -0.059 0.000 0.995 304 T CB 2.088 70.934 68.868 -0.037 0.000 1.051 304 T HN -0.191 nan 8.240 nan 0.000 0.470 305 P HA -0.103 nan 4.420 nan 0.000 0.215 305 P C 1.653 178.945 177.300 -0.014 0.000 1.157 305 P CA 0.983 64.072 63.100 -0.019 0.000 0.874 305 P CB 0.081 31.774 31.700 -0.012 0.000 0.790 306 E N -0.977 119.218 120.200 -0.010 0.000 2.072 306 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 306 E C 2.178 178.778 176.600 -0.000 0.000 0.985 306 E CA 1.013 57.412 56.400 -0.002 0.000 0.801 306 E CB -1.432 28.269 29.700 0.003 0.000 0.750 306 E HN 0.093 nan 8.360 nan 0.000 0.452 307 V N 0.904 120.811 119.914 -0.012 0.000 2.358 307 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 307 V C 2.408 178.494 176.094 -0.014 0.000 1.047 307 V CA 1.697 63.987 62.300 -0.017 0.000 1.035 307 V CB -0.510 31.288 31.823 -0.041 0.000 0.658 307 V HN 0.350 nan 8.190 nan 0.000 0.452 308 L N -0.739 120.475 121.223 -0.016 0.000 2.093 308 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 308 L C 2.634 179.565 176.870 0.101 0.000 1.085 308 L CA 1.495 56.345 54.840 0.017 0.000 0.755 308 L CB -0.595 41.461 42.059 -0.006 0.000 0.904 308 L HN 0.336 nan 8.230 nan 0.000 0.435 309 Q N -0.129 119.704 119.800 0.054 0.000 2.084 309 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 309 Q C 2.338 178.391 176.000 0.088 0.000 0.978 309 Q CA 1.548 57.385 55.803 0.056 0.000 0.844 309 Q CB -0.456 28.287 28.738 0.008 0.000 0.898 309 Q HN 0.598 nan 8.270 nan 0.000 0.426 310 G N 0.714 109.545 108.800 0.052 0.000 2.432 310 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 310 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 310 G C 1.365 176.287 174.900 0.036 0.000 1.135 310 G CA 0.545 45.669 45.100 0.039 0.000 0.767 310 G HN 0.235 nan 8.290 nan 0.000 0.550 311 I N 0.078 120.661 120.570 0.023 0.000 2.208 311 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 311 I C 2.572 178.626 176.117 -0.106 0.000 1.097 311 I CA 1.108 62.373 61.300 -0.059 0.000 1.363 311 I CB -0.238 37.689 38.000 -0.122 0.000 1.051 311 I HN 0.229 nan 8.210 nan 0.000 0.413 312 H N -0.154 118.895 119.070 -0.035 0.000 2.395 312 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 312 H C 2.370 177.686 175.328 -0.020 0.000 1.070 312 H CA 1.827 57.855 56.048 -0.034 0.000 1.356 312 H CB -0.253 29.489 29.762 -0.032 0.000 1.401 312 H HN 0.339 nan 8.280 nan 0.000 0.524 313 T N 1.360 115.977 114.554 0.106 0.000 2.684 313 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 313 T C 1.991 176.710 174.700 0.032 0.000 1.036 313 T CA 1.316 63.447 62.100 0.052 0.000 1.148 313 T CB -0.034 68.855 68.868 0.036 0.000 0.863 313 T HN 0.332 nan 8.240 nan 0.000 0.436 314 K N 0.632 121.052 120.400 0.034 0.000 2.097 314 K HA -0.012 4.308 4.320 -0.001 0.000 0.205 314 K C 2.539 179.225 176.600 0.143 0.000 1.050 314 K CA 0.822 57.145 56.287 0.061 0.000 0.938 314 K CB -0.134 32.417 32.500 0.085 0.000 0.718 314 K HN 0.200 nan 8.250 nan 0.000 0.442 315 R N 1.257 121.787 120.500 0.051 0.000 2.094 315 R HA -0.256 4.084 4.340 -0.001 0.000 0.239 315 R C 2.317 178.639 176.300 0.036 0.000 1.137 315 R CA 1.942 58.046 56.100 0.006 0.000 0.943 315 R CB -0.137 30.097 30.300 -0.110 0.000 0.850 315 R HN 0.050 nan 8.270 nan 0.000 0.433 316 Q N 0.546 120.356 119.800 0.016 0.000 2.170 316 Q HA -0.162 4.178 4.340 -0.001 0.000 0.203 316 Q C 1.983 177.976 176.000 -0.013 0.000 0.976 316 Q CA 1.840 57.644 55.803 0.001 0.000 0.858 316 Q CB 0.031 28.771 28.738 0.003 0.000 0.907 316 Q HN 0.503 nan 8.270 nan 0.000 0.433 317 Q N -1.311 118.481 119.800 -0.013 0.000 2.050 317 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 317 Q C 1.795 177.751 176.000 -0.073 0.000 0.980 317 Q CA 1.593 57.357 55.803 -0.064 0.000 0.840 317 Q CB -0.202 28.466 28.738 -0.116 0.000 0.898 317 Q HN 0.391 nan 8.270 nan 0.000 0.424 318 F N -0.263 119.618 119.950 -0.116 0.000 2.102 318 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 318 F C 2.290 177.975 175.800 -0.191 0.000 1.105 318 F CA 0.942 58.813 58.000 -0.215 0.000 1.239 318 F CB -0.334 38.413 39.000 -0.423 0.000 0.991 318 F HN -0.110 nan 8.300 nan 0.000 0.474 319 V N -0.374 119.551 119.914 0.019 0.000 2.343 319 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 319 V C 2.164 178.245 176.094 -0.021 0.000 1.051 319 V CA 1.874 64.150 62.300 -0.040 0.000 1.036 319 V CB -0.686 31.109 31.823 -0.047 0.000 0.654 319 V HN 0.369 nan 8.190 nan 0.000 0.451 320 Q N -1.215 118.557 119.800 -0.047 0.000 2.124 320 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 320 Q C 2.303 178.257 176.000 -0.077 0.000 0.977 320 Q CA 1.601 57.354 55.803 -0.084 0.000 0.850 320 Q CB -0.198 28.449 28.738 -0.152 0.000 0.901 320 Q HN 0.702 nan 8.270 nan 0.000 0.429 321 H N 0.212 119.283 119.070 0.002 0.000 2.326 321 H HA -0.073 4.483 4.556 -0.001 0.000 0.301 321 H C 2.167 177.555 175.328 0.100 0.000 1.081 321 H CA 1.167 57.239 56.048 0.041 0.000 1.334 321 H CB -0.100 29.668 29.762 0.010 0.000 1.385 321 H HN 0.224 nan 8.280 nan 0.000 0.504 322 L N 0.555 121.893 121.223 0.191 0.000 2.131 322 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 322 L C 2.649 179.677 176.870 0.263 0.000 1.092 322 L CA 1.032 56.006 54.840 0.223 0.000 0.759 322 L CB -0.317 41.726 42.059 -0.027 0.000 0.903 322 L HN 0.238 nan 8.230 nan 0.000 0.435 323 Q N -0.405 119.481 119.800 0.144 0.000 2.079 323 Q HA -0.167 4.173 4.340 -0.001 0.000 0.200 323 Q C 2.472 178.541 176.000 0.116 0.000 0.974 323 Q CA 1.549 57.424 55.803 0.120 0.000 0.840 323 Q CB -0.230 28.540 28.738 0.052 0.000 0.898 323 Q HN 0.565 nan 8.270 nan 0.000 0.430 324 A N 0.739 123.622 122.820 0.106 0.000 1.898 324 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 324 A C 2.009 179.667 177.584 0.123 0.000 1.181 324 A CA 1.042 53.132 52.037 0.088 0.000 0.620 324 A CB -0.571 18.478 19.000 0.081 0.000 0.819 324 A HN 0.303 nan 8.150 nan 0.000 0.442 325 I N -0.355 120.350 120.570 0.224 0.000 2.226 325 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 325 I C 2.293 178.535 176.117 0.208 0.000 1.100 325 I CA 1.934 63.410 61.300 0.294 0.000 1.374 325 I CB -0.359 37.864 38.000 0.371 0.000 1.057 325 I HN 0.398 nan 8.210 nan 0.000 0.413 326 D N 0.858 121.365 120.400 0.179 0.000 2.117 326 D HA -0.208 4.432 4.640 -0.001 0.000 0.197 326 D C 2.065 178.386 176.300 0.036 0.000 0.987 326 D CA 1.340 55.388 54.000 0.079 0.000 0.829 326 D CB 0.051 40.970 40.800 0.198 0.000 0.961 326 D HN 0.274 nan 8.370 nan 0.000 0.460 327 E N -0.647 119.572 120.200 0.033 0.000 2.160 327 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 327 E C 1.931 178.473 176.600 -0.097 0.000 0.991 327 E CA 0.872 57.261 56.400 -0.018 0.000 0.810 327 E CB 0.004 29.697 29.700 -0.013 0.000 0.742 327 E HN 0.291 nan 8.360 nan 0.000 0.466 328 Q N -0.705 118.990 119.800 -0.176 0.000 2.123 328 Q HA -0.011 4.328 4.340 -0.001 0.000 0.196 328 Q C 0.894 176.514 176.000 -0.634 0.000 0.958 328 Q CA 1.188 56.701 55.803 -0.483 0.000 0.841 328 Q CB 0.268 28.570 28.738 -0.726 0.000 0.915 328 Q HN 0.223 nan 8.270 nan 0.000 0.455 329 F N -0.738 119.173 119.950 -0.066 0.000 2.706 329 F HA 0.253 4.779 4.527 -0.001 0.000 0.313 329 F C -0.203 175.543 175.800 -0.090 0.000 1.096 329 F CA -0.282 57.663 58.000 -0.090 0.000 1.219 329 F CB 0.734 39.637 39.000 -0.163 0.000 1.051 329 F HN -0.089 nan 8.300 nan 0.000 0.568 330 D N 1.452 121.877 120.400 0.042 0.000 2.812 330 D HA -0.237 4.403 4.640 -0.001 0.000 0.237 330 D C 0.437 176.751 176.300 0.023 0.000 1.162 330 D CA 0.550 54.576 54.000 0.043 0.000 0.740 330 D CB -1.106 39.743 40.800 0.081 0.000 1.000 330 D HN 0.485 nan 8.370 nan 0.000 0.416 331 I N -0.061 120.403 120.570 -0.178 0.000 4.607 331 I HA 0.291 4.460 4.170 -0.001 0.000 0.324 331 I C 0.052 175.912 176.117 -0.428 0.000 1.279 331 I CA -0.044 60.977 61.300 -0.466 0.000 1.286 331 I CB 0.381 37.814 38.000 -0.944 0.000 1.265 331 I HN 0.059 nan 8.210 nan 0.000 0.446 332 F N 0.192 120.150 119.950 0.014 0.000 2.458 332 F HA 0.250 4.777 4.527 -0.001 0.000 0.336 332 F C 1.444 177.270 175.800 0.042 0.000 1.114 332 F CA -0.556 57.457 58.000 0.022 0.000 0.987 332 F CB 1.703 40.718 39.000 0.026 0.000 1.130 332 F HN -0.116 nan 8.300 nan 0.000 0.458 333 S N -0.472 115.376 115.700 0.245 0.000 2.486 333 S HA 0.110 4.579 4.470 -0.001 0.000 0.220 333 S C -0.192 174.479 174.600 0.119 0.000 1.011 333 S CA 0.217 58.507 58.200 0.150 0.000 0.921 333 S CB 0.099 63.371 63.200 0.119 0.000 0.785 333 S HN 0.670 nan 8.310 nan 0.000 0.517 334 D N -0.505 119.965 120.400 0.117 0.000 2.886 334 D HA 0.505 5.144 4.640 -0.001 0.000 0.216 334 D C -1.814 174.479 176.300 -0.010 0.000 1.256 334 D CA -0.373 53.658 54.000 0.051 0.000 0.844 334 D CB 1.518 42.341 40.800 0.038 0.000 1.669 334 D HN 0.201 nan 8.370 nan 0.000 0.513 335 I N 3.929 124.479 120.570 -0.035 0.000 2.410 335 I HA 0.558 4.728 4.170 -0.001 0.000 0.286 335 I C 0.289 176.365 176.117 -0.069 0.000 1.009 335 I CA -0.547 60.695 61.300 -0.097 0.000 1.111 335 I CB 1.234 39.166 38.000 -0.113 0.000 1.262 335 I HN 0.350 nan 8.210 nan 0.000 0.443 336 R N 4.312 124.766 120.500 -0.078 0.000 2.962 336 R HA 0.968 5.307 4.340 -0.001 0.000 0.256 336 R C -0.090 176.164 176.300 -0.076 0.000 1.199 336 R CA -0.737 55.328 56.100 -0.058 0.000 1.012 336 R CB 1.219 31.501 30.300 -0.030 0.000 1.289 336 R HN 0.700 nan 8.270 nan 0.000 0.462 337 G N -0.231 108.531 108.800 -0.063 0.000 2.526 337 G HA2 0.002 3.961 3.960 -0.001 0.000 0.250 337 G HA3 0.002 3.961 3.960 -0.001 0.000 0.250 337 G C -1.021 173.813 174.900 -0.110 0.000 1.289 337 G CA -0.254 44.797 45.100 -0.082 0.000 0.947 337 G HN 0.560 nan 8.290 nan 0.000 0.517 338 M N 0.329 119.843 119.600 -0.144 0.000 2.501 338 M HA 0.549 5.029 4.480 -0.001 0.000 0.293 338 M C 1.023 177.179 176.300 -0.240 0.000 1.192 338 M CA 0.431 55.608 55.300 -0.205 0.000 0.886 338 M CB 1.936 34.385 32.600 -0.251 0.000 1.710 338 M HN 2.643 nan 8.290 nan 0.000 0.457 339 G N 1.722 110.324 108.800 -0.329 0.000 2.651 339 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.315 339 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.315 339 G C 0.080 174.800 174.900 -0.300 0.000 1.258 339 G CA 0.276 45.131 45.100 -0.408 0.000 1.002 339 G HN 0.682 nan 8.290 nan 0.000 0.551 340 L N 0.586 121.647 121.223 -0.270 0.000 2.783 340 L HA 0.462 4.802 4.340 -0.001 0.000 0.236 340 L C 0.645 177.358 176.870 -0.261 0.000 1.225 340 L CA -0.156 54.510 54.840 -0.289 0.000 1.026 340 L CB 0.101 42.006 42.059 -0.256 0.000 1.314 340 L HN 0.316 nan 8.230 nan 0.000 0.489 341 L N 1.776 122.871 121.223 -0.214 0.000 2.277 341 L HA 0.509 4.848 4.340 -0.001 0.000 0.284 341 L C -0.760 176.010 176.870 -0.167 0.000 1.028 341 L CA -0.315 54.423 54.840 -0.169 0.000 0.835 341 L CB 1.017 43.001 42.059 -0.126 0.000 1.215 341 L HN 0.137 nan 8.230 nan 0.000 0.425 342 I N 3.924 124.401 120.570 -0.155 0.000 2.406 342 I HA 0.466 4.635 4.170 -0.001 0.000 0.290 342 I C 0.451 176.550 176.117 -0.029 0.000 0.999 342 I CA -0.499 60.727 61.300 -0.124 0.000 1.124 342 I CB 1.974 39.839 38.000 -0.225 0.000 1.289 342 I HN 0.530 nan 8.210 nan 0.000 0.441 343 G N 4.275 113.034 108.800 -0.067 0.000 2.417 343 G HA2 0.707 4.667 3.960 -0.001 0.000 0.320 343 G HA3 0.707 4.667 3.960 -0.001 0.000 0.320 343 G C -0.963 173.870 174.900 -0.111 0.000 1.204 343 G CA -0.554 44.504 45.100 -0.070 0.000 0.923 343 G HN 0.737 nan 8.290 nan 0.000 0.466 344 A N 2.585 125.314 122.820 -0.151 0.000 2.328 344 A HA 0.623 4.943 4.320 -0.001 0.000 0.318 344 A C 0.037 177.525 177.584 -0.160 0.000 1.347 344 A CA -0.604 51.214 52.037 -0.366 0.000 0.842 344 A CB 0.677 19.111 19.000 -0.943 0.000 1.148 344 A HN 0.672 nan 8.150 nan 0.000 0.499 345 E N 2.932 123.114 120.200 -0.030 0.000 2.316 345 E HA 0.352 4.702 4.350 -0.001 0.000 0.275 345 E C -0.730 176.013 176.600 0.238 0.000 1.029 345 E CA -0.307 56.145 56.400 0.086 0.000 0.871 345 E CB 0.504 30.243 29.700 0.064 0.000 1.022 345 E HN 0.665 nan 8.360 nan 0.000 0.418 346 L N 4.336 125.696 121.223 0.229 0.000 2.397 346 L HA 0.179 4.518 4.340 -0.001 0.000 0.271 346 L C 0.769 177.758 176.870 0.199 0.000 1.148 346 L CA -0.081 54.901 54.840 0.236 0.000 0.825 346 L CB 0.503 42.677 42.059 0.192 0.000 1.117 346 L HN 0.489 nan 8.230 nan 0.000 0.456 347 K N 3.271 123.792 120.400 0.201 0.000 2.336 347 K HA 0.027 4.347 4.320 -0.001 0.000 0.262 347 K C -1.483 175.216 176.600 0.165 0.000 0.992 347 K CA -1.081 55.312 56.287 0.177 0.000 0.927 347 K CB 0.375 32.984 32.500 0.182 0.000 0.956 347 K HN 0.284 nan 8.250 nan 0.000 0.495 348 P HA -0.251 nan 4.420 nan 0.000 0.217 348 P C 0.729 178.042 177.300 0.022 0.000 1.148 348 P CA 1.408 64.544 63.100 0.061 0.000 0.834 348 P CB 0.194 31.917 31.700 0.038 0.000 0.783 349 K N -1.398 118.989 120.400 -0.023 0.000 2.209 349 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 349 K C 0.601 176.980 176.600 -0.369 0.000 1.048 349 K CA 1.244 57.395 56.287 -0.227 0.000 0.940 349 K CB -0.142 32.150 32.500 -0.347 0.000 0.729 349 K HN 0.206 nan 8.250 nan 0.000 0.451 350 Y N -0.114 120.239 120.300 0.088 0.000 2.660 350 Y HA 0.126 4.676 4.550 -0.001 0.000 0.254 350 Y C -0.087 175.896 175.900 0.138 0.000 1.176 350 Y CA -0.438 57.750 58.100 0.146 0.000 1.195 350 Y CB 0.792 39.372 38.460 0.199 0.000 1.190 350 Y HN -0.281 nan 8.280 nan 0.000 0.535 351 K N 0.520 121.025 120.400 0.175 0.000 2.451 351 K HA 0.343 4.663 4.320 -0.001 0.000 0.280 351 K C 1.213 177.887 176.600 0.122 0.000 1.020 351 K CA 0.886 57.252 56.287 0.133 0.000 1.008 351 K CB 0.037 32.585 32.500 0.080 0.000 0.917 351 K HN 0.887 nan 8.250 nan 0.000 0.478 352 G N 3.626 112.496 108.800 0.117 0.000 2.179 352 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 352 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 352 G C 0.524 175.496 174.900 0.121 0.000 0.977 352 G CA 0.635 45.792 45.100 0.095 0.000 0.641 352 G HN 0.667 nan 8.290 nan 0.000 0.533 353 R N -0.107 120.508 120.500 0.192 0.000 2.633 353 R HA 0.554 4.894 4.340 -0.001 0.000 0.348 353 R C 2.246 178.741 176.300 0.325 0.000 1.100 353 R CA 0.480 56.718 56.100 0.230 0.000 1.068 353 R CB 0.259 30.728 30.300 0.281 0.000 1.351 353 R HN 0.361 nan 8.270 nan 0.000 0.575 354 A N 1.142 124.106 122.820 0.240 0.000 1.933 354 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 354 A C 2.110 179.789 177.584 0.158 0.000 1.175 354 A CA 1.129 53.303 52.037 0.228 0.000 0.628 354 A CB -0.245 18.815 19.000 0.101 0.000 0.814 354 A HN 0.258 nan 8.150 nan 0.000 0.444 355 R N -0.388 120.143 120.500 0.052 0.000 2.120 355 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 355 R C 1.275 177.538 176.300 -0.062 0.000 1.123 355 R CA 1.604 57.644 56.100 -0.100 0.000 0.975 355 R CB -0.245 30.003 30.300 -0.086 0.000 0.866 355 R HN 0.463 nan 8.270 nan 0.000 0.446 356 D N -0.249 120.184 120.400 0.056 0.000 2.117 356 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 356 D C 1.547 177.801 176.300 -0.078 0.000 0.987 356 D CA 1.333 55.328 54.000 -0.008 0.000 0.829 356 D CB -0.257 40.447 40.800 -0.159 0.000 0.961 356 D HN 0.242 nan 8.370 nan 0.000 0.460 357 F N 0.417 120.409 119.950 0.069 0.000 2.367 357 F HA 0.057 4.584 4.527 -0.001 0.000 0.298 357 F C 2.305 178.203 175.800 0.164 0.000 1.094 357 F CA 0.118 58.176 58.000 0.097 0.000 1.409 357 F CB -0.293 38.790 39.000 0.139 0.000 1.064 357 F HN -0.083 nan 8.300 nan 0.000 0.528 358 L N -1.119 120.232 121.223 0.213 0.000 2.056 358 L HA -0.237 4.103 4.340 -0.001 0.000 0.207 358 L C 2.218 179.136 176.870 0.080 0.000 1.078 358 L CA 1.691 56.567 54.840 0.061 0.000 0.749 358 L CB -0.496 41.466 42.059 -0.162 0.000 0.901 358 L HN 0.124 nan 8.230 nan 0.000 0.433 359 Y N -0.510 119.849 120.300 0.099 0.000 2.163 359 Y HA -0.247 4.302 4.550 -0.001 0.000 0.288 359 Y C 2.640 178.586 175.900 0.077 0.000 1.136 359 Y CA 0.704 58.849 58.100 0.076 0.000 1.147 359 Y CB -0.346 38.133 38.460 0.032 0.000 0.987 359 Y HN 0.356 nan 8.280 nan 0.000 0.509 360 A N 0.295 123.237 122.820 0.204 0.000 1.933 360 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 360 A C 2.447 180.117 177.584 0.143 0.000 1.175 360 A CA 1.645 53.745 52.037 0.105 0.000 0.628 360 A CB -1.492 17.501 19.000 -0.010 0.000 0.814 360 A HN 0.502 nan 8.150 nan 0.000 0.444 361 G N -0.235 108.707 108.800 0.238 0.000 2.459 361 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.217 361 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.217 361 G C 1.793 176.828 174.900 0.225 0.000 1.183 361 G CA 1.671 46.958 45.100 0.311 0.000 0.776 361 G HN 0.839 nan 8.290 nan 0.000 0.552 362 A N 0.317 123.282 122.820 0.241 0.000 1.908 362 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 362 A C 2.290 179.993 177.584 0.198 0.000 1.181 362 A CA 2.236 54.438 52.037 0.276 0.000 0.627 362 A CB -0.562 18.690 19.000 0.421 0.000 0.818 362 A HN 0.317 nan 8.150 nan 0.000 0.445 363 E N -0.804 119.487 120.200 0.151 0.000 2.110 363 E HA -0.055 4.295 4.350 -0.001 0.000 0.193 363 E C 2.164 178.760 176.600 -0.006 0.000 0.988 363 E CA 1.003 57.440 56.400 0.060 0.000 0.804 363 E CB -0.690 29.041 29.700 0.051 0.000 0.745 363 E HN 0.828 nan 8.360 nan 0.000 0.458 364 A N -0.762 122.070 122.820 0.020 0.000 2.238 364 A HA 0.455 4.775 4.320 -0.001 0.000 0.208 364 A C 1.885 179.428 177.584 -0.068 0.000 1.177 364 A CA 0.788 52.816 52.037 -0.016 0.000 0.804 364 A CB -0.413 18.603 19.000 0.026 0.000 0.823 364 A HN 0.772 nan 8.150 nan 0.000 0.482 365 G N -1.573 107.171 108.800 -0.094 0.000 2.149 365 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.235 365 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.235 365 G C -0.032 174.837 174.900 -0.052 0.000 1.018 365 G CA 0.269 45.225 45.100 -0.240 0.000 0.728 365 G HN 1.425 nan 8.290 nan 0.000 0.508 366 V N 0.660 120.617 119.914 0.071 0.000 2.638 366 V HA 0.790 4.909 4.120 -0.001 0.000 0.306 366 V C 0.148 176.285 176.094 0.071 0.000 1.052 366 V CA -1.058 61.245 62.300 0.004 0.000 0.885 366 V CB 1.607 33.425 31.823 -0.008 0.000 0.999 366 V HN 0.312 nan 8.190 nan 0.000 0.424 367 M N 7.722 127.317 119.600 -0.008 0.000 2.063 367 M HA 0.551 5.030 4.480 -0.001 0.000 0.348 367 M C -0.297 176.000 176.300 -0.005 0.000 1.180 367 M CA -0.434 54.877 55.300 0.018 0.000 1.059 367 M CB 1.287 33.888 32.600 0.003 0.000 1.544 367 M HN 0.658 nan 8.290 nan 0.000 0.447 368 V N 1.990 121.872 119.914 -0.053 0.000 3.182 368 V HA 0.767 4.887 4.120 -0.001 0.000 0.311 368 V C -0.764 175.182 176.094 -0.247 0.000 1.221 368 V CA -0.954 61.215 62.300 -0.218 0.000 1.060 368 V CB 1.907 33.455 31.823 -0.458 0.000 1.164 368 V HN 0.811 nan 8.190 nan 0.000 0.466 369 L N 0.172 121.166 121.223 -0.381 0.000 2.257 369 L HA 0.676 5.016 4.340 -0.001 0.000 0.257 369 L C -0.682 176.017 176.870 -0.285 0.000 1.033 369 L CA -0.790 53.879 54.840 -0.286 0.000 0.835 369 L CB 2.307 44.215 42.059 -0.252 0.000 1.398 369 L HN 0.698 nan 8.230 nan 0.000 0.429 370 N N -0.104 118.475 118.700 -0.203 0.000 2.471 370 N HA 0.740 5.479 4.740 -0.001 0.000 0.288 370 N C -0.980 174.445 175.510 -0.142 0.000 1.220 370 N CA -0.519 52.438 53.050 -0.154 0.000 0.893 370 N CB 2.032 40.455 38.487 -0.107 0.000 1.256 370 N HN 0.635 nan 8.380 nan 0.000 0.534 371 A N 0.024 122.779 122.820 -0.107 0.000 3.266 371 A HA 0.677 4.997 4.320 -0.001 0.000 0.310 371 A C 0.406 177.954 177.584 -0.060 0.000 1.066 371 A CA 0.064 52.043 52.037 -0.096 0.000 0.839 371 A CB -0.587 18.351 19.000 -0.102 0.000 1.192 371 A HN 0.965 nan 8.150 nan 0.000 0.496 372 G N -0.132 108.640 108.800 -0.047 0.000 2.757 372 G HA2 0.291 4.251 3.960 -0.001 0.000 0.638 372 G HA3 0.291 4.251 3.960 -0.001 0.000 0.638 372 G C 0.828 175.724 174.900 -0.007 0.000 1.344 372 G CA -0.214 44.874 45.100 -0.020 0.000 0.855 372 G HN 1.846 nan 8.290 nan 0.000 0.537 373 A N -1.051 121.776 122.820 0.011 0.000 2.206 373 A HA 0.317 4.636 4.320 -0.001 0.000 0.211 373 A C 1.571 179.194 177.584 0.064 0.000 1.158 373 A CA 2.092 54.150 52.037 0.034 0.000 0.761 373 A CB -0.073 18.949 19.000 0.036 0.000 0.801 373 A HN 0.575 nan 8.150 nan 0.000 0.473 374 D N -1.101 119.332 120.400 0.054 0.000 2.433 374 D HA 0.243 4.883 4.640 -0.001 0.000 0.211 374 D C -0.367 175.978 176.300 0.075 0.000 1.114 374 D CA 0.434 54.481 54.000 0.078 0.000 0.837 374 D CB 0.983 41.822 40.800 0.066 0.000 0.984 374 D HN 0.122 nan 8.370 nan 0.000 0.505 375 V N 2.088 122.025 119.914 0.038 0.000 2.577 375 V HA 0.312 4.432 4.120 -0.001 0.000 0.303 375 V C -0.203 175.868 176.094 -0.037 0.000 1.042 375 V CA -0.826 61.477 62.300 0.005 0.000 0.872 375 V CB 2.310 34.117 31.823 -0.027 0.000 0.998 375 V HN -0.074 nan 8.190 nan 0.000 0.423 376 M N 4.447 124.016 119.600 -0.051 0.000 2.180 376 M HA 0.518 4.997 4.480 -0.001 0.000 0.358 376 M C -0.189 175.925 176.300 -0.310 0.000 1.233 376 M CA 0.014 55.202 55.300 -0.187 0.000 1.114 376 M CB 0.624 33.156 32.600 -0.114 0.000 1.594 376 M HN 0.695 nan 8.290 nan 0.000 0.467 377 R N 2.346 122.556 120.500 -0.483 0.000 2.562 377 R HA 0.718 5.057 4.340 -0.001 0.000 0.298 377 R C -1.870 174.013 176.300 -0.695 0.000 0.961 377 R CA -0.363 55.493 56.100 -0.405 0.000 0.881 377 R CB 1.315 31.465 30.300 -0.251 0.000 1.159 377 R HN 0.522 nan 8.270 nan 0.000 0.450 378 F N 2.255 122.039 119.950 -0.276 0.000 2.493 378 F HA 0.586 5.113 4.527 -0.001 0.000 0.329 378 F C 0.087 175.681 175.800 -0.344 0.000 1.126 378 F CA -0.741 57.056 58.000 -0.338 0.000 0.937 378 F CB 2.605 41.278 39.000 -0.545 0.000 1.146 378 F HN 0.630 nan 8.300 nan 0.000 0.442 379 A N 4.333 127.080 122.820 -0.122 0.000 3.410 379 A HA 0.499 4.819 4.320 -0.001 0.000 0.276 379 A C -2.895 174.633 177.584 -0.093 0.000 0.995 379 A CA -1.307 50.647 52.037 -0.138 0.000 0.934 379 A CB -0.182 18.751 19.000 -0.112 0.000 1.191 379 A HN 0.325 nan 8.150 nan 0.000 0.511 380 P HA 0.164 nan 4.420 nan 0.000 0.277 380 P C 0.544 177.843 177.300 -0.001 0.000 1.271 380 P CA -0.005 63.112 63.100 0.028 0.000 0.795 380 P CB 0.783 32.537 31.700 0.090 0.000 1.101 381 S N -0.212 115.520 115.700 0.053 0.000 2.573 381 S HA -0.027 4.442 4.470 -0.001 0.000 0.297 381 S C 1.554 176.164 174.600 0.017 0.000 1.280 381 S CA -0.287 57.928 58.200 0.026 0.000 1.061 381 S CB -0.736 62.501 63.200 0.062 0.000 0.812 381 S HN 0.297 nan 8.310 nan 0.000 0.500 382 L N 4.207 125.419 121.223 -0.018 0.000 2.456 382 L HA -0.008 4.331 4.340 -0.001 0.000 0.224 382 L C 1.512 178.383 176.870 0.002 0.000 1.148 382 L CA 0.606 55.427 54.840 -0.033 0.000 0.825 382 L CB -0.462 41.557 42.059 -0.066 0.000 0.937 382 L HN 0.781 nan 8.230 nan 0.000 0.450 383 V N -4.190 115.743 119.914 0.032 0.000 3.085 383 V HA 0.252 4.371 4.120 -0.001 0.000 0.345 383 V C 0.693 176.831 176.094 0.073 0.000 1.397 383 V CA -0.634 61.698 62.300 0.054 0.000 1.165 383 V CB 0.141 32.010 31.823 0.077 0.000 1.153 383 V HN -0.010 nan 8.190 nan 0.000 0.495 384 V N 2.637 122.606 119.914 0.091 0.000 2.584 384 V HA 0.089 4.209 4.120 -0.001 0.000 0.303 384 V C 0.827 176.965 176.094 0.074 0.000 1.035 384 V CA 0.583 62.956 62.300 0.122 0.000 1.172 384 V CB 0.386 32.340 31.823 0.218 0.000 0.896 384 V HN 0.689 nan 8.190 nan 0.000 0.486 385 E N 4.858 125.094 120.200 0.059 0.000 2.392 385 E HA -0.001 4.348 4.350 -0.001 0.000 0.264 385 E C 0.944 177.521 176.600 -0.038 0.000 1.024 385 E CA 0.233 56.644 56.400 0.020 0.000 0.903 385 E CB 0.861 30.578 29.700 0.029 0.000 0.963 385 E HN 0.861 nan 8.360 nan 0.000 0.432 386 E N 2.400 122.555 120.200 -0.074 0.000 2.130 386 E HA -0.264 4.086 4.350 -0.001 0.000 0.196 386 E C 1.652 178.094 176.600 -0.263 0.000 0.998 386 E CA 1.358 57.634 56.400 -0.207 0.000 0.806 386 E CB 0.094 29.729 29.700 -0.108 0.000 0.738 386 E HN 0.583 nan 8.360 nan 0.000 0.459 387 A N 1.182 123.968 122.820 -0.057 0.000 1.940 387 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 387 A C 1.763 179.349 177.584 0.004 0.000 1.176 387 A CA 1.898 53.949 52.037 0.024 0.000 0.631 387 A CB -0.396 18.632 19.000 0.047 0.000 0.814 387 A HN 0.254 nan 8.150 nan 0.000 0.446 388 D N -0.084 120.312 120.400 -0.006 0.000 2.149 388 D HA -0.056 4.583 4.640 -0.001 0.000 0.201 388 D C 1.875 178.231 176.300 0.093 0.000 0.972 388 D CA 0.902 54.925 54.000 0.037 0.000 0.835 388 D CB -0.306 40.540 40.800 0.076 0.000 0.966 388 D HN 0.545 nan 8.370 nan 0.000 0.476 389 I N 0.896 121.421 120.570 -0.075 0.000 2.142 389 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 389 I C 2.333 178.294 176.117 -0.260 0.000 1.078 389 I CA 1.109 62.200 61.300 -0.349 0.000 1.343 389 I CB -0.347 37.154 38.000 -0.832 0.000 1.046 389 I HN 0.096 nan 8.210 nan 0.000 0.405 390 H N 0.245 119.261 119.070 -0.090 0.000 2.357 390 H HA -0.167 4.389 4.556 -0.001 0.000 0.301 390 H C 2.097 177.365 175.328 -0.100 0.000 1.082 390 H CA 1.718 57.714 56.048 -0.087 0.000 1.342 390 H CB -0.413 29.385 29.762 0.059 0.000 1.389 390 H HN 0.332 nan 8.280 nan 0.000 0.511 391 E N 0.733 120.983 120.200 0.083 0.000 2.031 391 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 391 E C 2.604 179.210 176.600 0.011 0.000 0.994 391 E CA 1.435 57.854 56.400 0.033 0.000 0.800 391 E CB -0.750 28.955 29.700 0.009 0.000 0.752 391 E HN 0.417 nan 8.360 nan 0.000 0.447 392 G N 0.289 109.102 108.800 0.021 0.000 2.440 392 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 392 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 392 G C 1.476 176.529 174.900 0.254 0.000 1.154 392 G CA 1.248 46.312 45.100 -0.060 0.000 0.767 392 G HN 0.210 nan 8.290 nan 0.000 0.552 393 M N 0.030 119.780 119.600 0.249 0.000 2.319 393 M HA 0.035 4.515 4.480 -0.001 0.000 0.265 393 M C 2.381 178.730 176.300 0.082 0.000 1.068 393 M CA 0.871 56.236 55.300 0.110 0.000 1.118 393 M CB -0.631 31.676 32.600 -0.488 0.000 1.395 393 M HN 0.305 nan 8.290 nan 0.000 0.435 394 Q N 0.815 120.623 119.800 0.014 0.000 2.079 394 Q HA -0.071 4.269 4.340 -0.001 0.000 0.200 394 Q C 2.017 178.070 176.000 0.088 0.000 0.974 394 Q CA 1.749 57.587 55.803 0.060 0.000 0.840 394 Q CB -0.093 28.669 28.738 0.041 0.000 0.898 394 Q HN 0.415 nan 8.270 nan 0.000 0.430 395 R N -1.058 119.495 120.500 0.089 0.000 2.081 395 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 395 R C 2.125 178.521 176.300 0.161 0.000 1.131 395 R CA 1.405 57.554 56.100 0.083 0.000 0.960 395 R CB -0.535 29.787 30.300 0.035 0.000 0.856 395 R HN 0.283 nan 8.270 nan 0.000 0.436 396 F N 1.493 121.507 119.950 0.107 0.000 2.186 396 F HA -0.076 4.451 4.527 -0.001 0.000 0.299 396 F C 2.235 178.111 175.800 0.126 0.000 1.090 396 F CA 1.010 59.110 58.000 0.168 0.000 1.307 396 F CB -0.368 38.819 39.000 0.312 0.000 1.019 396 F HN -0.023 nan 8.300 nan 0.000 0.489 397 A N -0.039 122.823 122.820 0.070 0.000 1.902 397 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 397 A C 2.154 179.672 177.584 -0.109 0.000 1.181 397 A CA 1.862 53.895 52.037 -0.007 0.000 0.623 397 A CB -0.831 18.271 19.000 0.171 0.000 0.818 397 A HN 0.577 nan 8.150 nan 0.000 0.443 398 Q N -0.721 119.056 119.800 -0.038 0.000 2.124 398 Q HA -0.086 4.254 4.340 -0.001 0.000 0.202 398 Q C 2.443 178.363 176.000 -0.132 0.000 0.977 398 Q CA 1.279 57.051 55.803 -0.053 0.000 0.850 398 Q CB -0.382 28.351 28.738 -0.008 0.000 0.901 398 Q HN 0.693 nan 8.270 nan 0.000 0.429 399 A N 0.436 123.172 122.820 -0.140 0.000 1.877 399 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 399 A C 2.352 179.781 177.584 -0.259 0.000 1.186 399 A CA 1.393 53.343 52.037 -0.145 0.000 0.620 399 A CB -0.805 18.169 19.000 -0.043 0.000 0.822 399 A HN 0.208 nan 8.150 nan 0.000 0.443 400 V N 0.096 119.738 119.914 -0.452 0.000 2.287 400 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 400 V C 2.842 178.523 176.094 -0.687 0.000 1.053 400 V CA 2.091 64.078 62.300 -0.522 0.000 1.027 400 V CB -1.573 29.767 31.823 -0.804 0.000 0.646 400 V HN 0.627 nan 8.190 nan 0.000 0.447 401 G N -0.223 108.085 108.800 -0.820 0.000 2.440 401 G 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31.010 31.823 0.070 0.000 0.658 404 V HN 0.528 nan 8.190 nan 0.000 0.452 405 A N 0.000 122.840 122.820 0.033 0.000 2.254 405 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 405 A CA 0.000 52.062 52.037 0.041 0.000 0.836 405 A CB 0.000 19.021 19.000 0.035 0.000 0.831 405 A HN 0.000 nan 8.150 nan 0.000 0.486