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 1esj_1_B DATA FIRST_RESID -11 DATA SEQUENCE MRGSHHHHHH GSMDAQSAAK CLTAVRRHSP LVHSITNNVV TNFTANGLLA DATA SEQUENCE LGASPVMAYA KEEVADMAKI AGALVLNIGT LSKESVEAMI IAGKSANEHG DATA SEQUENCE VPVILDPVGA GATPFRTESA RDIIREVRLA AIRGNAAEIA HTVGVTDWLI DATA SEQUENCE KGVDAGEGGG DIIRLAQQAA QKLNTVIAIT GEVDVIADTS HVYTLHNGHK DATA SEQUENCE LLTKVTGAGS LLTSVVGAFC AVEENPLFAA IAAISSYGVA AQLAAQQTAD DATA SEQUENCE KGPGSFQIEL LNKLSTVTEQ DVQEWATIER VTVS 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 -11 M HA 0.000 nan 4.480 nan 0.000 0.227 -11 M C 0.000 176.040 176.300 -0.433 0.000 1.140 -11 M CA 0.000 55.035 55.300 -0.442 0.000 0.988 -11 M CB 0.000 32.487 32.600 -0.189 0.000 1.302 -10 R N 0.295 120.674 120.500 -0.202 0.000 2.560 -10 R HA 0.800 5.141 4.340 0.002 0.000 0.270 -10 R C 0.367 176.600 176.300 -0.112 0.000 1.074 -10 R CA 0.247 56.275 56.100 -0.119 0.000 1.140 -10 R CB 0.884 31.145 30.300 -0.064 0.000 1.073 -10 R HN 0.914 nan 8.270 nan 0.000 0.527 -9 G N -0.738 107.998 108.800 -0.108 0.000 2.559 -9 G HA2 0.280 4.241 3.960 0.002 0.000 0.291 -9 G HA3 0.280 4.241 3.960 0.002 0.000 0.291 -9 G C -1.662 173.036 174.900 -0.337 0.000 1.424 -9 G CA -0.517 44.458 45.100 -0.208 0.000 0.786 -9 G HN 0.380 nan 8.290 nan 0.000 0.485 -8 S N -0.847 114.626 115.700 -0.379 0.000 2.498 -8 S HA 0.473 4.944 4.470 0.002 0.000 0.324 -8 S C 0.047 174.390 174.600 -0.428 0.000 1.071 -8 S CA -0.723 57.274 58.200 -0.339 0.000 1.113 -8 S CB 0.189 63.279 63.200 -0.184 0.000 0.976 -8 S HN 0.580 nan 8.310 nan 0.000 0.462 -7 H N 3.415 122.477 119.070 -0.013 0.000 2.586 -7 H HA 0.281 4.838 4.556 0.002 0.000 0.273 -7 H C 0.386 175.718 175.328 0.007 0.000 0.997 -7 H CA 0.097 56.153 56.048 0.012 0.000 1.177 -7 H CB 0.215 30.000 29.762 0.038 0.000 1.471 -7 H HN 0.677 nan 8.280 nan 0.000 0.538 -6 H N -0.287 118.676 119.070 -0.179 0.000 3.005 -6 H HA 0.212 4.769 4.556 0.002 0.000 0.311 -6 H C -1.522 173.541 175.328 -0.441 0.000 1.366 -6 H CA -0.369 55.493 56.048 -0.310 0.000 1.210 -6 H CB 1.615 31.032 29.762 -0.575 0.000 1.894 -6 H HN 0.169 nan 8.280 nan 0.000 0.520 -5 H N 2.143 120.909 119.070 -0.506 0.000 2.894 -5 H HA 0.151 4.708 4.556 0.002 0.000 0.367 -5 H C 0.715 175.915 175.328 -0.212 0.000 1.144 -5 H CA -0.463 55.428 56.048 -0.263 0.000 1.180 -5 H CB 1.557 30.818 29.762 -0.835 0.000 1.758 -5 H HN 0.694 nan 8.280 nan 0.000 0.541 -4 H N 1.203 120.453 119.070 0.301 0.000 2.423 -4 H HA -0.089 4.468 4.556 0.002 0.000 0.297 -4 H C 1.422 176.829 175.328 0.132 0.000 1.075 -4 H CA 1.116 57.290 56.048 0.210 0.000 1.342 -4 H CB 0.425 30.238 29.762 0.084 0.000 1.395 -4 H HN 0.584 nan 8.280 nan 0.000 0.530 -3 H N 0.355 119.557 119.070 0.220 0.000 2.518 -3 H HA -0.066 4.491 4.556 0.002 0.000 0.292 -3 H C 0.182 175.728 175.328 0.363 0.000 1.068 -3 H CA 0.833 57.019 56.048 0.230 0.000 1.275 -3 H CB -0.114 29.751 29.762 0.173 0.000 1.375 -3 H HN 0.585 nan 8.280 nan 0.000 0.563 -2 H N -0.007 119.153 119.070 0.150 0.000 2.556 -2 H HA 0.343 4.900 4.556 0.002 0.000 0.240 -2 H C 1.158 176.456 175.328 -0.050 0.000 1.543 -2 H CA -0.337 55.700 56.048 -0.017 0.000 1.287 -2 H CB 0.403 30.070 29.762 -0.158 0.000 1.529 -2 H HN 0.354 nan 8.280 nan 0.000 0.553 -1 G N 1.535 110.455 108.800 0.201 0.000 2.707 -1 G HA2 -0.316 3.646 3.960 0.002 0.000 0.279 -1 G HA3 -0.316 3.646 3.960 0.002 0.000 0.279 -1 G C 0.108 175.199 174.900 0.320 0.000 1.345 -1 G CA 0.031 45.258 45.100 0.212 0.000 0.912 -1 G HN 0.551 nan 8.290 nan 0.000 0.563 0 S N -1.090 114.777 115.700 0.277 0.000 2.584 0 S HA 0.480 4.951 4.470 0.002 0.000 0.273 0 S C 0.754 175.411 174.600 0.095 0.000 1.311 0 S CA 0.327 58.703 58.200 0.293 0.000 1.034 0 S CB 0.716 64.061 63.200 0.242 0.000 0.939 0 S HN 1.171 nan 8.310 nan 0.000 0.513 1 M N 4.416 123.877 119.600 -0.232 0.000 2.251 1 M HA 0.198 4.679 4.480 0.002 0.000 0.343 1 M C -0.567 175.548 176.300 -0.309 0.000 1.245 1 M CA 0.487 55.261 55.300 -0.877 0.000 1.061 1 M CB -0.203 31.757 32.600 -1.067 0.000 1.723 1 M HN 0.754 nan 8.290 nan 0.000 0.449 2 D N 3.321 123.548 120.400 -0.287 0.000 2.636 2 D HA 0.581 5.222 4.640 0.002 0.000 0.275 2 D C 0.214 176.464 176.300 -0.082 0.000 1.130 2 D CA -0.169 53.776 54.000 -0.093 0.000 1.031 2 D CB 0.267 41.060 40.800 -0.011 0.000 1.451 2 D HN 0.545 nan 8.370 nan 0.000 0.505 3 A N -0.335 122.468 122.820 -0.027 0.000 1.917 3 A HA -0.278 4.043 4.320 0.002 0.000 0.219 3 A C 2.016 179.593 177.584 -0.011 0.000 1.182 3 A CA 2.441 54.471 52.037 -0.011 0.000 0.633 3 A CB -1.035 17.968 19.000 0.005 0.000 0.819 3 A HN 0.684 nan 8.150 nan 0.000 0.448 4 Q N -0.360 119.435 119.800 -0.008 0.000 2.050 4 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 4 Q C 2.190 178.193 176.000 0.005 0.000 0.980 4 Q CA 1.974 57.778 55.803 0.003 0.000 0.840 4 Q CB -0.166 28.580 28.738 0.012 0.000 0.898 4 Q HN 0.599 nan 8.270 nan 0.000 0.424 5 S N 0.176 115.872 115.700 -0.007 0.000 2.423 5 S HA -0.074 4.398 4.470 0.002 0.000 0.231 5 S C 1.836 176.416 174.600 -0.033 0.000 1.014 5 S CA 0.760 58.956 58.200 -0.008 0.000 0.965 5 S CB -0.166 63.004 63.200 -0.051 0.000 0.785 5 S HN 0.549 nan 8.310 nan 0.000 0.495 6 A N 1.652 124.444 122.820 -0.046 0.000 1.898 6 A HA 0.208 4.529 4.320 0.002 0.000 0.216 6 A C 2.360 179.975 177.584 0.052 0.000 1.181 6 A CA 1.472 53.505 52.037 -0.007 0.000 0.620 6 A CB -1.053 17.929 19.000 -0.030 0.000 0.819 6 A HN 0.494 nan 8.150 nan 0.000 0.442 7 A N -0.268 122.571 122.820 0.031 0.000 1.933 7 A HA -0.152 4.169 4.320 0.002 0.000 0.218 7 A C 2.076 179.664 177.584 0.008 0.000 1.175 7 A CA 1.795 53.854 52.037 0.038 0.000 0.628 7 A CB -0.344 18.670 19.000 0.025 0.000 0.814 7 A HN 0.334 nan 8.150 nan 0.000 0.444 8 K N -0.348 120.039 120.400 -0.020 0.000 2.097 8 K HA -0.106 4.216 4.320 0.002 0.000 0.206 8 K C 2.069 178.530 176.600 -0.231 0.000 1.049 8 K CA 1.339 57.581 56.287 -0.075 0.000 0.933 8 K CB -0.955 31.532 32.500 -0.021 0.000 0.717 8 K HN 0.601 nan 8.250 nan 0.000 0.442 9 C N 0.808 119.978 119.300 -0.218 0.000 2.440 9 C HA -0.076 4.385 4.460 0.002 0.000 0.278 9 C C 2.698 177.527 174.990 -0.268 0.000 1.295 9 C CA 0.153 58.981 59.018 -0.317 0.000 1.738 9 C CB -0.886 26.893 27.740 0.066 0.000 1.987 9 C HN 0.400 nan 8.230 nan 0.000 0.492 10 L N 1.189 122.401 121.223 -0.019 0.000 2.042 10 L HA -0.135 4.207 4.340 0.002 0.000 0.210 10 L C 2.444 179.224 176.870 -0.150 0.000 1.076 10 L CA 2.222 57.034 54.840 -0.047 0.000 0.749 10 L CB -1.181 40.974 42.059 0.160 0.000 0.893 10 L HN 0.270 nan 8.230 nan 0.000 0.432 11 T N -0.191 114.295 114.554 -0.113 0.000 2.821 11 T HA -0.099 4.252 4.350 0.002 0.000 0.267 11 T C 1.894 176.509 174.700 -0.141 0.000 1.046 11 T CA 1.190 63.227 62.100 -0.104 0.000 1.139 11 T CB -0.456 68.368 68.868 -0.073 0.000 0.871 11 T HN 0.535 nan 8.240 nan 0.000 0.454 12 A N 0.914 123.624 122.820 -0.184 0.000 1.930 12 A HA -0.018 4.303 4.320 0.002 0.000 0.217 12 A C 2.541 180.080 177.584 -0.075 0.000 1.175 12 A CA 1.102 53.081 52.037 -0.097 0.000 0.627 12 A CB -0.870 18.044 19.000 -0.142 0.000 0.815 12 A HN 0.363 nan 8.150 nan 0.000 0.443 13 V N -0.123 119.640 119.914 -0.252 0.000 2.343 13 V HA -0.257 3.864 4.120 0.002 0.000 0.247 13 V C 2.626 178.632 176.094 -0.147 0.000 1.051 13 V CA 2.296 64.432 62.300 -0.274 0.000 1.036 13 V CB -0.769 30.709 31.823 -0.573 0.000 0.654 13 V HN 0.536 nan 8.190 nan 0.000 0.451 14 R N -0.419 119.995 120.500 -0.143 0.000 2.115 14 R HA -0.075 4.266 4.340 0.002 0.000 0.226 14 R C 2.513 178.749 176.300 -0.106 0.000 1.100 14 R CA 1.192 57.233 56.100 -0.098 0.000 0.980 14 R CB -0.338 29.914 30.300 -0.081 0.000 0.875 14 R HN 0.416 nan 8.270 nan 0.000 0.445 15 R N 0.042 120.447 120.500 -0.159 0.000 2.075 15 R HA -0.125 4.216 4.340 0.002 0.000 0.232 15 R C 1.414 177.535 176.300 -0.299 0.000 1.126 15 R CA 1.427 57.375 56.100 -0.254 0.000 0.963 15 R CB 0.008 30.087 30.300 -0.369 0.000 0.858 15 R HN 0.367 nan 8.270 nan 0.000 0.435 16 H N -0.868 118.173 119.070 -0.049 0.000 2.562 16 H HA 0.082 4.639 4.556 0.002 0.000 0.267 16 H C 0.525 175.828 175.328 -0.041 0.000 0.959 16 H CA 0.822 56.847 56.048 -0.038 0.000 1.204 16 H CB 0.421 30.164 29.762 -0.032 0.000 1.430 16 H HN 0.164 nan 8.280 nan 0.000 0.545 17 S N 1.792 117.514 115.700 0.037 0.000 3.447 17 S HA -0.097 4.374 4.470 0.002 0.000 0.371 17 S C -2.380 172.232 174.600 0.019 0.000 0.951 17 S CA -0.351 57.853 58.200 0.007 0.000 1.269 17 S CB -0.823 62.375 63.200 -0.004 0.000 0.919 17 S HN 0.352 nan 8.310 nan 0.000 0.516 18 P HA 0.107 nan 4.420 nan 0.000 0.265 18 P C 0.015 177.318 177.300 0.006 0.000 1.193 18 P CA -0.450 62.656 63.100 0.010 0.000 0.765 18 P CB 0.529 32.225 31.700 -0.006 0.000 0.823 19 L N 5.196 126.423 121.223 0.006 0.000 2.385 19 L HA 0.126 4.467 4.340 0.002 0.000 0.281 19 L C -0.430 176.455 176.870 0.025 0.000 1.106 19 L CA -0.021 54.823 54.840 0.007 0.000 0.856 19 L CB 0.226 42.281 42.059 -0.006 0.000 1.186 19 L HN 0.090 nan 8.230 nan 0.000 0.453 20 V N 5.815 125.751 119.914 0.036 0.000 2.328 20 V HA 0.200 4.321 4.120 0.002 0.000 0.278 20 V C 0.031 176.193 176.094 0.113 0.000 1.021 20 V CA -0.596 61.742 62.300 0.062 0.000 0.838 20 V CB 0.755 32.605 31.823 0.045 0.000 0.999 20 V HN 0.714 nan 8.190 nan 0.000 0.447 21 H N 3.821 122.892 119.070 0.003 0.000 2.846 21 H HA 0.401 4.958 4.556 0.002 0.000 0.278 21 H C -0.309 175.027 175.328 0.013 0.000 1.117 21 H CA -0.393 55.659 56.048 0.007 0.000 1.406 21 H CB 0.635 30.397 29.762 0.000 0.000 1.445 21 H HN 0.649 nan 8.280 nan 0.000 0.469 22 S N 6.639 122.450 115.700 0.185 0.000 2.456 22 S HA 0.330 4.802 4.470 0.002 0.000 0.316 22 S C -0.087 174.537 174.600 0.040 0.000 1.089 22 S CA -0.748 57.477 58.200 0.042 0.000 1.101 22 S CB 0.976 64.204 63.200 0.048 0.000 0.995 22 S HN 0.558 nan 8.310 nan 0.000 0.468 23 I N 3.063 123.600 120.570 -0.055 0.000 2.337 23 I HA 0.347 4.518 4.170 0.002 0.000 0.285 23 I C 0.386 176.499 176.117 -0.006 0.000 1.041 23 I CA -0.023 61.272 61.300 -0.008 0.000 1.199 23 I CB 1.254 39.217 38.000 -0.062 0.000 1.370 23 I HN 0.493 nan 8.210 nan 0.000 0.470 24 T N 4.033 118.592 114.554 0.010 0.000 2.742 24 T HA 0.379 4.730 4.350 0.002 0.000 0.282 24 T C -0.551 174.136 174.700 -0.021 0.000 1.025 24 T CA -0.740 61.358 62.100 -0.003 0.000 1.020 24 T CB 1.433 70.307 68.868 0.011 0.000 1.317 24 T HN 0.705 nan 8.240 nan 0.000 0.538 25 N N 1.476 120.167 118.700 -0.016 0.000 2.503 25 N HA 0.135 4.876 4.740 0.002 0.000 0.267 25 N C 1.054 176.544 175.510 -0.032 0.000 1.214 25 N CA -0.386 52.647 53.050 -0.028 0.000 0.959 25 N CB 0.356 38.836 38.487 -0.011 0.000 1.142 25 N HN 0.639 nan 8.380 nan 0.000 0.455 26 N N 1.225 119.892 118.700 -0.055 0.000 2.585 26 N HA -0.130 4.612 4.740 0.002 0.000 0.188 26 N C 0.296 175.795 175.510 -0.017 0.000 1.102 26 N CA 0.671 53.689 53.050 -0.053 0.000 0.920 26 N CB -0.239 38.204 38.487 -0.073 0.000 0.963 26 N HN 0.437 nan 8.380 nan 0.000 0.447 27 V N 0.499 120.410 119.914 -0.005 0.000 3.406 27 V HA -0.012 4.109 4.120 0.002 0.000 0.263 27 V C 1.861 177.970 176.094 0.025 0.000 1.172 27 V CA 1.052 63.355 62.300 0.005 0.000 1.140 27 V CB 0.185 32.009 31.823 0.001 0.000 0.784 27 V HN 0.448 nan 8.190 nan 0.000 0.467 28 V N -3.528 116.413 119.914 0.044 0.000 3.337 28 V HA 0.143 4.264 4.120 0.002 0.000 0.307 28 V C 1.854 178.017 176.094 0.114 0.000 1.505 28 V CA 0.722 63.082 62.300 0.100 0.000 1.072 28 V CB -0.396 31.494 31.823 0.112 0.000 0.929 28 V HN 0.435 nan 8.190 nan 0.000 0.455 29 T N -1.753 112.841 114.554 0.067 0.000 2.684 29 T HA -0.272 4.079 4.350 0.002 0.000 0.267 29 T C 1.857 176.604 174.700 0.078 0.000 1.036 29 T CA 2.241 64.376 62.100 0.060 0.000 1.148 29 T CB -0.798 68.090 68.868 0.032 0.000 0.863 29 T HN 0.560 nan 8.240 nan 0.000 0.436 30 N N 0.380 119.135 118.700 0.091 0.000 2.084 30 N HA -0.125 4.616 4.740 0.002 0.000 0.190 30 N C 1.786 177.377 175.510 0.134 0.000 1.030 30 N CA 1.307 54.415 53.050 0.097 0.000 0.849 30 N CB -0.413 38.130 38.487 0.094 0.000 1.012 30 N HN 0.412 nan 8.380 nan 0.000 0.423 31 F N 2.004 121.966 119.950 0.019 0.000 2.171 31 F HA -0.080 4.448 4.527 0.002 0.000 0.300 31 F C 2.427 178.246 175.800 0.032 0.000 1.090 31 F CA 1.363 59.378 58.000 0.024 0.000 1.293 31 F CB -0.797 38.220 39.000 0.029 0.000 1.013 31 F HN -0.013 nan 8.300 nan 0.000 0.486 32 T N 0.376 114.967 114.554 0.061 0.000 2.708 32 T HA -0.180 4.171 4.350 0.002 0.000 0.266 32 T C 2.237 176.895 174.700 -0.071 0.000 1.037 32 T CA 1.511 63.593 62.100 -0.030 0.000 1.146 32 T CB -0.825 68.066 68.868 0.038 0.000 0.865 32 T HN 0.337 nan 8.240 nan 0.000 0.435 33 A N 2.251 125.057 122.820 -0.024 0.000 1.902 33 A HA -0.149 4.172 4.320 0.002 0.000 0.217 33 A C 2.275 179.825 177.584 -0.057 0.000 1.181 33 A CA 1.507 53.532 52.037 -0.020 0.000 0.623 33 A CB -0.614 18.392 19.000 0.011 0.000 0.818 33 A HN 0.373 nan 8.150 nan 0.000 0.443 34 N N 0.098 118.746 118.700 -0.087 0.000 2.188 34 N HA -0.099 4.642 4.740 0.002 0.000 0.184 34 N C 1.848 177.251 175.510 -0.178 0.000 1.018 34 N CA 1.386 54.370 53.050 -0.110 0.000 0.858 34 N CB -0.733 37.702 38.487 -0.087 0.000 0.989 34 N HN 0.477 nan 8.380 nan 0.000 0.426 35 G N 1.256 109.871 108.800 -0.308 0.000 2.418 35 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 35 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 35 G C 1.702 176.534 174.900 -0.113 0.000 1.158 35 G CA 0.330 45.260 45.100 -0.283 0.000 0.771 35 G HN 0.228 nan 8.290 nan 0.000 0.545 36 L N -0.195 120.978 121.223 -0.084 0.000 2.093 36 L HA 0.041 4.382 4.340 0.002 0.000 0.208 36 L C 2.878 179.732 176.870 -0.027 0.000 1.085 36 L CA 0.447 55.270 54.840 -0.029 0.000 0.755 36 L CB -0.290 41.760 42.059 -0.016 0.000 0.904 36 L HN 0.185 nan 8.230 nan 0.000 0.435 37 L N -0.693 120.506 121.223 -0.040 0.000 2.093 37 L HA -0.166 4.175 4.340 0.002 0.000 0.208 37 L C 2.831 179.681 176.870 -0.033 0.000 1.085 37 L CA 1.036 55.857 54.840 -0.032 0.000 0.755 37 L CB -0.608 41.433 42.059 -0.031 0.000 0.904 37 L HN 0.233 nan 8.230 nan 0.000 0.435 38 A N -0.035 122.757 122.820 -0.046 0.000 1.873 38 A HA -0.218 4.103 4.320 0.002 0.000 0.215 38 A C 2.188 179.758 177.584 -0.023 0.000 1.186 38 A CA 1.498 53.510 52.037 -0.042 0.000 0.616 38 A CB -0.694 18.267 19.000 -0.065 0.000 0.823 38 A HN 0.308 nan 8.150 nan 0.000 0.442 39 L N -0.962 120.256 121.223 -0.008 0.000 2.013 39 L HA 0.024 4.365 4.340 0.002 0.000 0.212 39 L C 1.651 178.520 176.870 -0.002 0.000 1.073 39 L CA 2.708 57.562 54.840 0.024 0.000 0.753 39 L CB -0.333 41.766 42.059 0.068 0.000 0.890 39 L HN 0.768 nan 8.230 nan 0.000 0.432 40 G N -2.962 105.829 108.800 -0.016 0.000 2.276 40 G HA2 0.122 4.084 3.960 0.002 0.000 0.177 40 G HA3 0.122 4.084 3.960 0.002 0.000 0.177 40 G C 0.178 175.059 174.900 -0.032 0.000 1.017 40 G CA -0.009 45.073 45.100 -0.030 0.000 0.750 40 G HN 0.751 nan 8.290 nan 0.000 0.506 41 A N -0.024 122.783 122.820 -0.022 0.000 2.261 41 A HA 0.887 5.208 4.320 0.002 0.000 0.323 41 A C 0.370 177.948 177.584 -0.010 0.000 1.107 41 A CA 0.022 52.049 52.037 -0.017 0.000 0.883 41 A CB 1.151 20.146 19.000 -0.008 0.000 1.251 41 A HN 0.877 nan 8.150 nan 0.000 0.502 42 S N 2.543 118.240 115.700 -0.004 0.000 2.520 42 S HA 0.505 4.977 4.470 0.002 0.000 0.324 42 S C -2.695 171.907 174.600 0.003 0.000 1.069 42 S CA -0.966 57.232 58.200 -0.004 0.000 1.121 42 S CB 0.924 64.120 63.200 -0.006 0.000 0.971 42 S HN 0.594 nan 8.310 nan 0.000 0.463 43 P HA 0.355 nan 4.420 nan 0.000 0.282 43 P C -0.898 176.411 177.300 0.016 0.000 1.249 43 P CA -0.472 62.639 63.100 0.018 0.000 0.806 43 P CB 1.439 33.148 31.700 0.015 0.000 0.984 44 V N 4.976 124.909 119.914 0.032 0.000 2.623 44 V HA 0.294 4.416 4.120 0.002 0.000 0.304 44 V C 0.230 176.380 176.094 0.093 0.000 1.054 44 V CA -0.669 61.632 62.300 0.001 0.000 0.882 44 V CB 1.773 33.532 31.823 -0.107 0.000 1.002 44 V HN 0.340 nan 8.190 nan 0.000 0.424 45 M N 5.257 124.917 119.600 0.100 0.000 2.484 45 M HA 0.438 4.919 4.480 0.002 0.000 0.307 45 M C 0.796 177.250 176.300 0.256 0.000 1.149 45 M CA -0.166 55.248 55.300 0.190 0.000 0.972 45 M CB -0.124 32.562 32.600 0.143 0.000 1.400 45 M HN 0.725 nan 8.290 nan 0.000 0.508 46 A N 1.180 124.097 122.820 0.161 0.000 2.584 46 A HA 0.143 4.465 4.320 0.002 0.000 0.239 46 A C 0.483 178.248 177.584 0.302 0.000 1.043 46 A CA 0.627 52.739 52.037 0.124 0.000 0.756 46 A CB -0.346 18.619 19.000 -0.058 0.000 0.963 46 A HN 0.685 nan 8.150 nan 0.000 0.511 47 Y N 0.037 120.408 120.300 0.119 0.000 2.476 47 Y HA 0.618 5.169 4.550 0.003 0.000 0.261 47 Y C 0.737 176.674 175.900 0.062 0.000 1.077 47 Y CA -0.124 58.030 58.100 0.090 0.000 1.240 47 Y CB -0.512 37.983 38.460 0.059 0.000 1.317 47 Y HN 0.702 nan 8.280 nan 0.000 0.540 48 A N 2.773 125.242 122.820 -0.586 0.000 2.388 48 A HA 0.291 4.613 4.320 0.002 0.000 0.257 48 A C 1.364 178.874 177.584 -0.124 0.000 1.095 48 A CA -0.094 51.722 52.037 -0.368 0.000 0.791 48 A CB 0.597 19.321 19.000 -0.460 0.000 1.029 48 A HN 0.584 nan 8.150 nan 0.000 0.489 49 K N 1.157 121.526 120.400 -0.051 0.000 2.160 49 K HA -0.204 4.118 4.320 0.002 0.000 0.206 49 K C 0.658 177.241 176.600 -0.028 0.000 1.047 49 K CA 2.160 58.437 56.287 -0.016 0.000 0.930 49 K CB -0.148 32.354 32.500 0.003 0.000 0.720 49 K HN 0.605 nan 8.250 nan 0.000 0.450 50 E N 0.984 121.153 120.200 -0.052 0.000 2.409 50 E HA -0.141 4.210 4.350 0.002 0.000 0.198 50 E C 0.774 177.344 176.600 -0.051 0.000 1.024 50 E CA 1.423 57.795 56.400 -0.047 0.000 0.861 50 E CB 0.144 29.812 29.700 -0.054 0.000 0.788 50 E HN 0.806 nan 8.360 nan 0.000 0.521 51 E N -1.745 118.419 120.200 -0.060 0.000 2.679 51 E HA 0.006 4.357 4.350 0.002 0.000 0.221 51 E C 1.481 178.065 176.600 -0.027 0.000 0.928 51 E CA 0.513 56.879 56.400 -0.056 0.000 1.296 51 E CB -0.117 29.533 29.700 -0.083 0.000 1.235 51 E HN 0.139 nan 8.360 nan 0.000 0.622 52 V N -0.389 119.536 119.914 0.018 0.000 2.490 52 V HA -0.073 4.048 4.120 0.002 0.000 0.250 52 V C 2.452 178.615 176.094 0.115 0.000 1.061 52 V CA 1.671 64.052 62.300 0.135 0.000 1.064 52 V CB -0.674 31.231 31.823 0.137 0.000 0.670 52 V HN 0.295 nan 8.190 nan 0.000 0.461 53 A N 0.460 123.307 122.820 0.044 0.000 1.930 53 A HA -0.179 4.143 4.320 0.002 0.000 0.217 53 A C 1.959 179.532 177.584 -0.018 0.000 1.175 53 A CA 1.864 53.916 52.037 0.025 0.000 0.627 53 A CB -0.718 18.294 19.000 0.020 0.000 0.815 53 A HN 0.563 nan 8.150 nan 0.000 0.443 54 D N -0.758 119.622 120.400 -0.034 0.000 2.183 54 D HA -0.074 4.567 4.640 0.002 0.000 0.203 54 D C 1.963 178.205 176.300 -0.097 0.000 0.969 54 D CA 0.926 54.884 54.000 -0.070 0.000 0.842 54 D CB -0.200 40.564 40.800 -0.060 0.000 0.957 54 D HN 0.267 nan 8.370 nan 0.000 0.484 55 M N 0.368 119.905 119.600 -0.104 0.000 2.193 55 M HA 0.042 4.523 4.480 0.002 0.000 0.265 55 M C 2.270 178.501 176.300 -0.114 0.000 1.071 55 M CA 0.550 55.724 55.300 -0.209 0.000 1.140 55 M CB -0.842 31.466 32.600 -0.485 0.000 1.369 55 M HN -0.070 nan 8.290 nan 0.000 0.423 56 A N 1.477 124.351 122.820 0.090 0.000 1.933 56 A HA -0.196 4.125 4.320 0.002 0.000 0.218 56 A C 2.107 179.690 177.584 -0.001 0.000 1.175 56 A CA 1.959 54.108 52.037 0.187 0.000 0.628 56 A CB -0.691 18.418 19.000 0.181 0.000 0.814 56 A HN 0.646 nan 8.150 nan 0.000 0.444 57 K N 0.431 120.748 120.400 -0.139 0.000 2.362 57 K HA -0.024 4.297 4.320 0.002 0.000 0.200 57 K C 1.360 177.817 176.600 -0.239 0.000 1.046 57 K CA 1.623 57.688 56.287 -0.371 0.000 0.952 57 K CB -0.545 31.449 32.500 -0.843 0.000 0.753 57 K HN 0.680 nan 8.250 nan 0.000 0.466 58 I N -2.847 117.641 120.570 -0.137 0.000 4.018 58 I HA 0.357 4.528 4.170 0.002 0.000 0.337 58 I C 0.581 176.670 176.117 -0.046 0.000 1.327 58 I CA -0.918 60.331 61.300 -0.084 0.000 1.100 58 I CB 0.535 38.486 38.000 -0.082 0.000 1.025 58 I HN 0.026 nan 8.210 nan 0.000 0.396 59 A N 1.252 124.056 122.820 -0.026 0.000 2.272 59 A HA 0.662 4.983 4.320 0.002 0.000 0.275 59 A C 1.359 178.951 177.584 0.013 0.000 1.096 59 A CA 0.160 52.201 52.037 0.006 0.000 0.822 59 A CB 0.499 19.536 19.000 0.061 0.000 1.088 59 A HN 0.353 nan 8.150 nan 0.000 0.495 60 G N -1.004 107.805 108.800 0.016 0.000 2.539 60 G HA2 0.464 4.425 3.960 0.002 0.000 0.215 60 G HA3 0.464 4.425 3.960 0.002 0.000 0.215 60 G C 0.409 175.321 174.900 0.020 0.000 1.141 60 G CA 1.158 46.263 45.100 0.009 0.000 0.806 60 G HN 1.677 nan 8.290 nan 0.000 0.533 61 A N -0.975 121.866 122.820 0.036 0.000 2.605 61 A HA 0.635 4.956 4.320 0.002 0.000 0.294 61 A C -2.098 175.516 177.584 0.050 0.000 1.062 61 A CA -0.572 51.487 52.037 0.037 0.000 0.682 61 A CB 1.485 20.506 19.000 0.034 0.000 1.278 61 A HN 0.592 nan 8.150 nan 0.000 0.410 62 L N 1.726 122.964 121.223 0.024 0.000 2.356 62 L HA 0.803 5.144 4.340 0.002 0.000 0.277 62 L C -1.313 175.533 176.870 -0.041 0.000 0.996 62 L CA -0.397 54.433 54.840 -0.016 0.000 0.822 62 L CB 1.871 43.906 42.059 -0.040 0.000 1.256 62 L HN 0.523 nan 8.230 nan 0.000 0.413 63 V N 6.264 126.141 119.914 -0.062 0.000 2.495 63 V HA 0.517 4.638 4.120 0.002 0.000 0.298 63 V C -0.304 175.743 176.094 -0.079 0.000 1.031 63 V CA -0.545 61.724 62.300 -0.052 0.000 0.871 63 V CB 1.682 33.489 31.823 -0.026 0.000 0.988 63 V HN 0.614 nan 8.190 nan 0.000 0.432 64 L N 4.902 126.087 121.223 -0.065 0.000 2.325 64 L HA 0.604 4.945 4.340 0.002 0.000 0.281 64 L C -0.277 176.564 176.870 -0.048 0.000 1.004 64 L CA -0.323 54.479 54.840 -0.064 0.000 0.823 64 L CB 1.673 43.693 42.059 -0.065 0.000 1.236 64 L HN 0.623 nan 8.230 nan 0.000 0.415 65 N N 4.337 123.013 118.700 -0.040 0.000 2.354 65 N HA 0.355 5.097 4.740 0.002 0.000 0.287 65 N C -0.043 175.447 175.510 -0.033 0.000 1.016 65 N CA -0.542 52.489 53.050 -0.032 0.000 0.871 65 N CB 2.312 40.788 38.487 -0.019 0.000 1.299 65 N HN 0.729 nan 8.380 nan 0.000 0.482 66 I N 0.542 121.088 120.570 -0.039 0.000 3.864 66 I HA 0.453 4.624 4.170 0.002 0.000 0.326 66 I C 0.794 176.893 176.117 -0.029 0.000 1.444 66 I CA -0.745 60.526 61.300 -0.048 0.000 1.195 66 I CB -0.110 37.840 38.000 -0.083 0.000 1.124 66 I HN 0.263 nan 8.210 nan 0.000 0.407 67 G N 1.305 110.096 108.800 -0.014 0.000 2.569 67 G HA2 0.284 4.245 3.960 0.002 0.000 0.249 67 G HA3 0.284 4.245 3.960 0.002 0.000 0.249 67 G C 0.875 175.780 174.900 0.008 0.000 1.216 67 G CA 0.398 45.497 45.100 -0.001 0.000 0.845 67 G HN 0.683 nan 8.290 nan 0.000 0.568 68 T N -1.675 112.892 114.554 0.021 0.000 3.538 68 T HA -0.256 4.096 4.350 0.002 0.000 0.385 68 T C 0.401 175.130 174.700 0.047 0.000 0.766 68 T CA 1.114 63.233 62.100 0.031 0.000 1.906 68 T CB -2.204 66.668 68.868 0.008 0.000 1.760 68 T HN 1.381 nan 8.240 nan 0.000 0.678 69 L N -1.277 119.994 121.223 0.080 0.000 2.468 69 L HA 0.809 5.150 4.340 0.002 0.000 0.254 69 L C 0.226 177.239 176.870 0.238 0.000 1.171 69 L CA -0.468 54.437 54.840 0.109 0.000 0.809 69 L CB 1.403 43.483 42.059 0.035 0.000 1.155 69 L HN 0.665 nan 8.230 nan 0.000 0.473 70 S N -0.612 115.236 115.700 0.246 0.000 2.607 70 S HA 0.266 4.737 4.470 0.002 0.000 0.273 70 S C 0.336 175.134 174.600 0.330 0.000 1.148 70 S CA -0.587 57.779 58.200 0.276 0.000 0.833 70 S CB 1.687 64.962 63.200 0.124 0.000 1.130 70 S HN 0.892 nan 8.310 nan 0.000 0.470 71 K N 0.821 121.414 120.400 0.321 0.000 2.074 71 K HA -0.219 4.102 4.320 0.002 0.000 0.209 71 K C 1.743 178.437 176.600 0.157 0.000 1.048 71 K CA 2.034 58.488 56.287 0.279 0.000 0.926 71 K CB -0.432 32.159 32.500 0.152 0.000 0.713 71 K HN 0.809 nan 8.250 nan 0.000 0.444 72 E N 0.450 120.722 120.200 0.120 0.000 2.038 72 E HA -0.198 4.153 4.350 0.002 0.000 0.195 72 E C 1.920 178.582 176.600 0.103 0.000 1.000 72 E CA 2.015 58.474 56.400 0.097 0.000 0.803 72 E CB -0.089 29.666 29.700 0.091 0.000 0.750 72 E HN 0.511 nan 8.360 nan 0.000 0.448 73 S N -0.255 115.511 115.700 0.110 0.000 2.387 73 S HA -0.093 4.379 4.470 0.002 0.000 0.226 73 S C 2.130 176.769 174.600 0.065 0.000 1.026 73 S CA 1.058 59.319 58.200 0.101 0.000 0.972 73 S CB -0.386 62.863 63.200 0.082 0.000 0.814 73 S HN 0.158 nan 8.310 nan 0.000 0.477 74 V N 2.223 122.170 119.914 0.055 0.000 2.343 74 V HA -0.172 3.949 4.120 0.002 0.000 0.247 74 V C 2.771 178.878 176.094 0.020 0.000 1.051 74 V CA 2.166 64.472 62.300 0.010 0.000 1.036 74 V CB -0.905 30.906 31.823 -0.019 0.000 0.654 74 V HN 0.522 nan 8.190 nan 0.000 0.451 75 E N 0.004 120.231 120.200 0.044 0.000 2.077 75 E HA -0.193 4.159 4.350 0.002 0.000 0.193 75 E C 2.315 178.935 176.600 0.033 0.000 0.989 75 E CA 1.313 57.736 56.400 0.038 0.000 0.800 75 E CB -0.304 29.425 29.700 0.048 0.000 0.746 75 E HN 0.606 nan 8.360 nan 0.000 0.452 76 A N 0.549 123.396 122.820 0.046 0.000 1.930 76 A HA -0.168 4.153 4.320 0.002 0.000 0.217 76 A C 2.092 179.692 177.584 0.027 0.000 1.175 76 A CA 1.178 53.242 52.037 0.045 0.000 0.627 76 A CB -0.370 18.676 19.000 0.077 0.000 0.815 76 A HN 0.165 nan 8.150 nan 0.000 0.443 77 M N -0.696 118.914 119.600 0.016 0.000 2.159 77 M HA -0.082 4.399 4.480 0.002 0.000 0.263 77 M C 1.967 178.257 176.300 -0.018 0.000 1.063 77 M CA 1.428 56.719 55.300 -0.016 0.000 1.110 77 M CB -0.427 32.157 32.600 -0.025 0.000 1.374 77 M HN 0.401 nan 8.290 nan 0.000 0.411 78 I N -0.126 120.440 120.570 -0.006 0.000 2.353 78 I HA -0.257 3.914 4.170 0.002 0.000 0.248 78 I C 2.178 178.299 176.117 0.006 0.000 1.119 78 I CA 1.139 62.437 61.300 -0.004 0.000 1.417 78 I CB -0.283 37.717 38.000 -0.000 0.000 1.078 78 I HN 0.243 nan 8.210 nan 0.000 0.421 79 I N 0.891 121.469 120.570 0.013 0.000 2.226 79 I HA -0.284 3.887 4.170 0.002 0.000 0.245 79 I C 2.822 178.953 176.117 0.024 0.000 1.100 79 I CA 1.368 62.680 61.300 0.021 0.000 1.374 79 I CB -0.451 37.563 38.000 0.023 0.000 1.057 79 I HN 0.176 nan 8.210 nan 0.000 0.413 80 A N 0.928 123.758 122.820 0.016 0.000 1.877 80 A HA -0.124 4.197 4.320 0.002 0.000 0.216 80 A C 2.451 180.039 177.584 0.007 0.000 1.186 80 A CA 1.905 53.951 52.037 0.014 0.000 0.620 80 A CB -1.471 17.506 19.000 -0.038 0.000 0.822 80 A HN 0.452 nan 8.150 nan 0.000 0.443 81 G N -0.315 108.480 108.800 -0.009 0.000 2.440 81 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 81 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 81 G C 1.683 176.593 174.900 0.017 0.000 1.154 81 G CA 1.145 46.242 45.100 -0.005 0.000 0.767 81 G HN 0.579 nan 8.290 nan 0.000 0.552 82 K N 0.294 120.707 120.400 0.022 0.000 2.097 82 K HA -0.036 4.286 4.320 0.002 0.000 0.206 82 K C 2.818 179.456 176.600 0.064 0.000 1.049 82 K CA 1.181 57.488 56.287 0.033 0.000 0.933 82 K CB -0.232 32.285 32.500 0.027 0.000 0.717 82 K HN 0.297 nan 8.250 nan 0.000 0.442 83 S N 0.679 116.425 115.700 0.076 0.000 2.368 83 S HA -0.135 4.336 4.470 0.002 0.000 0.225 83 S C 2.066 176.771 174.600 0.174 0.000 1.030 83 S CA 1.201 59.479 58.200 0.130 0.000 0.999 83 S CB -0.163 63.079 63.200 0.069 0.000 0.844 83 S HN 0.370 nan 8.310 nan 0.000 0.459 84 A N 1.994 124.872 122.820 0.095 0.000 1.902 84 A HA -0.113 4.209 4.320 0.002 0.000 0.217 84 A C 2.017 179.662 177.584 0.101 0.000 1.181 84 A CA 1.822 53.911 52.037 0.088 0.000 0.623 84 A CB -0.936 18.091 19.000 0.045 0.000 0.818 84 A HN 0.599 nan 8.150 nan 0.000 0.443 85 N N -0.145 118.597 118.700 0.070 0.000 2.084 85 N HA -0.169 4.573 4.740 0.002 0.000 0.190 85 N C 1.668 177.202 175.510 0.040 0.000 1.030 85 N CA 1.659 54.735 53.050 0.044 0.000 0.849 85 N CB -0.489 38.012 38.487 0.023 0.000 1.012 85 N HN 0.608 nan 8.380 nan 0.000 0.423 86 E N 0.266 120.497 120.200 0.052 0.000 2.267 86 E HA -0.146 4.205 4.350 0.002 0.000 0.197 86 E C 0.389 176.873 176.600 -0.193 0.000 0.998 86 E CA 1.320 57.687 56.400 -0.055 0.000 0.830 86 E CB -0.108 29.555 29.700 -0.061 0.000 0.751 86 E HN 0.531 nan 8.360 nan 0.000 0.491 87 H N -2.030 117.042 119.070 0.004 0.000 2.592 87 H HA 0.404 4.961 4.556 0.001 0.000 0.279 87 H C 0.849 176.178 175.328 0.002 0.000 1.089 87 H CA 0.372 56.422 56.048 0.003 0.000 1.150 87 H CB 1.045 30.811 29.762 0.006 0.000 1.575 87 H HN 0.200 nan 8.280 nan 0.000 0.547 88 G N 0.804 109.651 108.800 0.078 0.000 2.160 88 G HA2 -0.287 3.674 3.960 0.002 0.000 0.251 88 G HA3 -0.287 3.674 3.960 0.002 0.000 0.251 88 G C -0.072 174.857 174.900 0.048 0.000 1.008 88 G CA 0.409 45.537 45.100 0.046 0.000 0.724 88 G HN 0.259 nan 8.290 nan 0.000 0.514 89 V N 2.803 122.755 119.914 0.065 0.000 2.432 89 V HA 0.380 4.502 4.120 0.002 0.000 0.271 89 V C -0.938 175.175 176.094 0.031 0.000 1.046 89 V CA -1.368 60.960 62.300 0.046 0.000 0.945 89 V CB 1.279 33.133 31.823 0.052 0.000 0.992 89 V HN 0.291 nan 8.190 nan 0.000 0.471 90 P HA 0.118 nan 4.420 nan 0.000 0.268 90 P C -0.776 176.529 177.300 0.009 0.000 1.205 90 P CA 0.139 63.247 63.100 0.013 0.000 0.771 90 P CB 1.095 32.803 31.700 0.013 0.000 0.858 91 V N 4.721 124.636 119.914 0.000 0.000 2.495 91 V HA 0.354 4.475 4.120 0.002 0.000 0.298 91 V C 0.364 176.448 176.094 -0.016 0.000 1.031 91 V CA -0.556 61.738 62.300 -0.011 0.000 0.871 91 V CB 1.400 33.214 31.823 -0.015 0.000 0.988 91 V HN 0.347 nan 8.190 nan 0.000 0.432 92 I N 5.362 125.919 120.570 -0.021 0.000 2.474 92 I HA 0.562 4.733 4.170 0.002 0.000 0.294 92 I C -0.567 175.530 176.117 -0.034 0.000 1.005 92 I CA -0.428 60.858 61.300 -0.024 0.000 1.113 92 I CB 1.754 39.743 38.000 -0.019 0.000 1.289 92 I HN 0.498 nan 8.210 nan 0.000 0.436 93 L N 5.546 126.748 121.223 -0.035 0.000 2.334 93 L HA 0.652 4.993 4.340 0.002 0.000 0.276 93 L C -1.048 175.798 176.870 -0.040 0.000 1.014 93 L CA -0.020 54.796 54.840 -0.040 0.000 0.815 93 L CB 1.609 43.643 42.059 -0.040 0.000 1.268 93 L HN 0.546 nan 8.230 nan 0.000 0.428 94 D N 5.825 126.200 120.400 -0.041 0.000 2.454 94 D HA 0.364 5.006 4.640 0.002 0.000 0.247 94 D C -2.427 173.851 176.300 -0.038 0.000 1.129 94 D CA -1.723 52.254 54.000 -0.038 0.000 0.877 94 D CB 2.030 42.809 40.800 -0.034 0.000 1.082 94 D HN 0.390 nan 8.370 nan 0.000 0.537 95 P HA 0.032 nan 4.420 nan 0.000 0.226 95 P C 0.508 177.790 177.300 -0.030 0.000 1.758 95 P CA -0.330 62.746 63.100 -0.040 0.000 0.896 95 P CB 0.146 31.824 31.700 -0.037 0.000 1.784 96 V N 1.318 121.216 119.914 -0.026 0.000 2.644 96 V HA 0.184 4.305 4.120 0.002 0.000 0.305 96 V C 1.584 177.671 176.094 -0.012 0.000 1.053 96 V CA 2.179 64.471 62.300 -0.014 0.000 1.186 96 V CB -0.519 31.299 31.823 -0.009 0.000 0.895 96 V HN 0.720 nan 8.190 nan 0.000 0.490 97 G N 4.218 113.017 108.800 -0.001 0.000 2.225 97 G HA2 -0.150 3.811 3.960 0.002 0.000 0.254 97 G HA3 -0.150 3.811 3.960 0.002 0.000 0.254 97 G C 0.609 175.510 174.900 0.002 0.000 0.988 97 G CA 0.117 45.219 45.100 0.003 0.000 0.625 97 G HN 2.161 nan 8.290 nan 0.000 0.527 98 A N 0.088 122.906 122.820 -0.003 0.000 2.567 98 A HA 0.578 4.899 4.320 0.002 0.000 0.240 98 A C 2.153 179.758 177.584 0.036 0.000 1.053 98 A CA 2.284 54.323 52.037 0.003 0.000 0.755 98 A CB -0.241 18.759 19.000 0.000 0.000 0.978 98 A HN 2.474 nan 8.150 nan 0.000 0.507 99 G N 0.875 109.679 108.800 0.007 0.000 2.241 99 G HA2 -0.044 3.917 3.960 0.002 0.000 0.244 99 G HA3 -0.044 3.917 3.960 0.002 0.000 0.244 99 G C 1.139 175.962 174.900 -0.127 0.000 0.998 99 G CA 1.057 46.110 45.100 -0.079 0.000 0.621 99 G HN 1.977 nan 8.290 nan 0.000 0.519 100 A N -0.516 122.279 122.820 -0.042 0.000 2.030 100 A HA 0.588 4.909 4.320 0.002 0.000 0.215 100 A C 1.364 178.937 177.584 -0.018 0.000 1.164 100 A CA 2.349 54.368 52.037 -0.029 0.000 0.697 100 A CB 0.009 19.008 19.000 -0.001 0.000 0.827 100 A HN 1.901 nan 8.150 nan 0.000 0.457 101 T N -5.172 109.381 114.554 -0.002 0.000 2.894 101 T HA 0.492 4.843 4.350 0.002 0.000 0.309 101 T C -2.447 172.276 174.700 0.038 0.000 1.208 101 T CA -1.026 61.089 62.100 0.026 0.000 1.016 101 T CB 2.129 71.034 68.868 0.063 0.000 1.192 101 T HN -0.086 nan 8.240 nan 0.000 0.491 102 P HA -0.078 nan 4.420 nan 0.000 0.216 102 P C 1.353 178.723 177.300 0.117 0.000 1.153 102 P CA 0.752 63.892 63.100 0.066 0.000 0.848 102 P CB -0.067 31.672 31.700 0.066 0.000 0.787 103 F N 1.643 121.588 119.950 -0.008 0.000 2.171 103 F HA -0.135 4.392 4.527 0.001 0.000 0.300 103 F C 2.306 178.104 175.800 -0.004 0.000 1.090 103 F CA 1.293 59.291 58.000 -0.004 0.000 1.293 103 F CB -0.472 38.526 39.000 -0.004 0.000 1.013 103 F HN -0.277 nan 8.300 nan 0.000 0.486 104 R N -0.082 120.383 120.500 -0.059 0.000 2.062 104 R HA -0.092 4.249 4.340 0.002 0.000 0.231 104 R C 2.201 178.417 176.300 -0.140 0.000 1.136 104 R CA 1.920 57.927 56.100 -0.155 0.000 0.948 104 R CB -1.623 28.649 30.300 -0.046 0.000 0.845 104 R HN 0.243 nan 8.270 nan 0.000 0.430 105 T N 1.307 115.823 114.554 -0.064 0.000 2.665 105 T HA -0.191 4.160 4.350 0.002 0.000 0.268 105 T C 1.750 176.412 174.700 -0.062 0.000 1.035 105 T CA 1.872 63.946 62.100 -0.043 0.000 1.151 105 T CB -0.197 68.663 68.868 -0.012 0.000 0.862 105 T HN 0.226 nan 8.240 nan 0.000 0.438 106 E N 0.905 121.065 120.200 -0.066 0.000 2.106 106 E HA -0.039 4.313 4.350 0.002 0.000 0.192 106 E C 2.397 178.923 176.600 -0.123 0.000 0.984 106 E CA 0.993 57.357 56.400 -0.060 0.000 0.806 106 E CB -0.371 29.327 29.700 -0.003 0.000 0.750 106 E HN 0.343 nan 8.360 nan 0.000 0.458 107 S N -0.105 115.442 115.700 -0.255 0.000 2.368 107 S HA -0.086 4.385 4.470 0.002 0.000 0.224 107 S C 1.979 176.474 174.600 -0.176 0.000 1.029 107 S CA 0.896 58.915 58.200 -0.301 0.000 0.988 107 S CB -0.376 62.490 63.200 -0.556 0.000 0.838 107 S HN 0.487 nan 8.310 nan 0.000 0.462 108 A N 2.056 124.788 122.820 -0.147 0.000 1.877 108 A HA -0.116 4.206 4.320 0.002 0.000 0.216 108 A C 2.139 179.682 177.584 -0.070 0.000 1.186 108 A CA 1.316 53.296 52.037 -0.094 0.000 0.620 108 A CB -0.479 18.477 19.000 -0.073 0.000 0.822 108 A HN 0.409 nan 8.150 nan 0.000 0.443 109 R N -0.483 119.980 120.500 -0.062 0.000 2.096 109 R HA -0.116 4.225 4.340 0.002 0.000 0.235 109 R C 1.570 177.847 176.300 -0.039 0.000 1.127 109 R CA 1.371 57.446 56.100 -0.042 0.000 0.968 109 R CB -0.389 29.893 30.300 -0.031 0.000 0.861 109 R HN 0.462 nan 8.270 nan 0.000 0.440 110 D N 0.682 121.053 120.400 -0.050 0.000 2.117 110 D HA -0.126 4.516 4.640 0.002 0.000 0.197 110 D C 1.854 178.133 176.300 -0.036 0.000 0.987 110 D CA 1.087 55.063 54.000 -0.038 0.000 0.829 110 D CB -0.086 40.686 40.800 -0.046 0.000 0.961 110 D HN 0.213 nan 8.370 nan 0.000 0.460 111 I N 0.458 121.000 120.570 -0.047 0.000 2.252 111 I HA -0.199 3.972 4.170 0.002 0.000 0.245 111 I C 2.297 178.395 176.117 -0.032 0.000 1.102 111 I CA 0.658 61.934 61.300 -0.040 0.000 1.385 111 I CB -0.103 37.867 38.000 -0.050 0.000 1.064 111 I HN -0.040 nan 8.210 nan 0.000 0.414 112 I N 0.314 120.864 120.570 -0.033 0.000 2.286 112 I HA -0.271 3.900 4.170 0.002 0.000 0.248 112 I C 2.699 178.803 176.117 -0.021 0.000 1.115 112 I CA 1.272 62.556 61.300 -0.028 0.000 1.392 112 I CB -0.398 37.584 38.000 -0.029 0.000 1.065 112 I HN 0.152 nan 8.210 nan 0.000 0.418 113 R N 0.443 120.931 120.500 -0.020 0.000 2.092 113 R HA -0.125 4.216 4.340 0.002 0.000 0.231 113 R C 1.905 178.199 176.300 -0.011 0.000 1.119 113 R CA 1.101 57.192 56.100 -0.014 0.000 0.970 113 R CB -0.022 30.271 30.300 -0.012 0.000 0.864 113 R HN 0.354 nan 8.270 nan 0.000 0.440 114 E N -0.396 119.797 120.200 -0.011 0.000 2.415 114 E HA 0.077 4.428 4.350 0.002 0.000 0.197 114 E C 0.009 176.605 176.600 -0.006 0.000 1.007 114 E CA 0.325 56.721 56.400 -0.007 0.000 0.890 114 E CB 0.816 30.513 29.700 -0.005 0.000 0.891 114 E HN -0.005 nan 8.360 nan 0.000 0.496 115 V N 1.722 121.630 119.914 -0.011 0.000 2.540 115 V HA 0.307 4.428 4.120 0.002 0.000 0.302 115 V C 0.080 176.168 176.094 -0.011 0.000 1.035 115 V CA -1.009 61.286 62.300 -0.009 0.000 0.873 115 V CB 2.523 34.338 31.823 -0.013 0.000 0.992 115 V HN -0.017 nan 8.190 nan 0.000 0.428 116 R N 4.123 124.618 120.500 -0.008 0.000 2.389 116 R HA 0.574 4.915 4.340 0.002 0.000 0.295 116 R C -1.285 175.008 176.300 -0.011 0.000 1.075 116 R CA -0.301 55.794 56.100 -0.009 0.000 1.005 116 R CB 0.458 30.755 30.300 -0.006 0.000 0.987 116 R HN 0.694 nan 8.270 nan 0.000 0.452 117 L N 3.925 125.139 121.223 -0.015 0.000 2.334 117 L HA 0.448 4.789 4.340 0.002 0.000 0.276 117 L C 0.838 177.698 176.870 -0.016 0.000 1.014 117 L CA -0.587 54.243 54.840 -0.017 0.000 0.815 117 L CB 1.978 44.024 42.059 -0.022 0.000 1.268 117 L HN 0.837 nan 8.230 nan 0.000 0.428 118 A N 2.250 125.062 122.820 -0.014 0.000 2.030 118 A HA 0.621 4.942 4.320 0.002 0.000 0.215 118 A C 0.771 178.343 177.584 -0.019 0.000 1.164 118 A CA 1.042 53.070 52.037 -0.015 0.000 0.697 118 A CB 0.068 19.063 19.000 -0.008 0.000 0.827 118 A HN 0.782 nan 8.150 nan 0.000 0.457 119 A N -1.299 121.509 122.820 -0.020 0.000 2.608 119 A HA 0.661 4.982 4.320 0.002 0.000 0.292 119 A C -1.478 176.089 177.584 -0.027 0.000 1.066 119 A CA -0.435 51.587 52.037 -0.024 0.000 0.676 119 A CB 0.564 19.550 19.000 -0.023 0.000 1.277 119 A HN 0.270 nan 8.150 nan 0.000 0.413 120 I N 1.024 121.576 120.570 -0.030 0.000 2.499 120 I HA 0.503 4.675 4.170 0.002 0.000 0.288 120 I C -0.193 175.903 176.117 -0.036 0.000 1.048 120 I CA -0.480 60.800 61.300 -0.034 0.000 1.062 120 I CB 1.971 39.951 38.000 -0.034 0.000 1.238 120 I HN 0.653 nan 8.210 nan 0.000 0.426 121 R N 4.560 125.036 120.500 -0.040 0.000 2.439 121 R HA 0.805 5.147 4.340 0.002 0.000 0.310 121 R C -0.816 175.461 176.300 -0.039 0.000 0.955 121 R CA -0.341 55.733 56.100 -0.043 0.000 0.853 121 R CB 2.040 32.307 30.300 -0.054 0.000 1.171 121 R HN 0.934 nan 8.270 nan 0.000 0.449 122 G N 2.267 111.045 108.800 -0.035 0.000 2.600 122 G HA2 0.142 4.103 3.960 0.002 0.000 0.293 122 G HA3 0.142 4.103 3.960 0.002 0.000 0.293 122 G C -1.359 173.525 174.900 -0.027 0.000 1.408 122 G CA -0.927 44.155 45.100 -0.029 0.000 0.782 122 G HN 0.661 nan 8.290 nan 0.000 0.482 123 N N -0.561 118.128 118.700 -0.020 0.000 2.379 123 N HA 0.520 5.261 4.740 0.002 0.000 0.260 123 N C 1.589 177.080 175.510 -0.032 0.000 1.254 123 N CA 0.372 53.410 53.050 -0.020 0.000 0.958 123 N CB 0.837 39.319 38.487 -0.008 0.000 1.208 123 N HN 0.809 nan 8.380 nan 0.000 0.532 124 A N 0.097 122.894 122.820 -0.038 0.000 1.884 124 A HA -0.170 4.151 4.320 0.002 0.000 0.219 124 A C 2.214 179.742 177.584 -0.093 0.000 1.197 124 A CA 2.795 54.795 52.037 -0.063 0.000 0.637 124 A CB -1.756 17.210 19.000 -0.056 0.000 0.827 124 A HN 0.906 nan 8.150 nan 0.000 0.450 125 A N -0.418 122.368 122.820 -0.056 0.000 1.883 125 A HA -0.209 4.112 4.320 0.002 0.000 0.217 125 A C 1.918 179.501 177.584 -0.001 0.000 1.186 125 A CA 1.814 53.828 52.037 -0.038 0.000 0.624 125 A CB -0.647 18.408 19.000 0.091 0.000 0.822 125 A HN 0.671 nan 8.150 nan 0.000 0.444 126 E N -0.439 119.771 120.200 0.017 0.000 2.077 126 E HA -0.156 4.195 4.350 0.002 0.000 0.193 126 E C 1.872 178.460 176.600 -0.021 0.000 0.989 126 E CA 1.134 57.547 56.400 0.021 0.000 0.800 126 E CB -0.204 29.499 29.700 0.004 0.000 0.746 126 E HN 0.547 nan 8.360 nan 0.000 0.452 127 I N 1.008 121.543 120.570 -0.059 0.000 2.233 127 I HA -0.164 4.007 4.170 0.002 0.000 0.243 127 I C 2.497 178.541 176.117 -0.122 0.000 1.093 127 I CA 0.992 62.246 61.300 -0.076 0.000 1.380 127 I CB -1.376 36.579 38.000 -0.074 0.000 1.067 127 I HN 0.027 nan 8.210 nan 0.000 0.413 128 A N 0.477 123.172 122.820 -0.208 0.000 1.883 128 A HA -0.228 4.093 4.320 0.002 0.000 0.217 128 A C 2.155 179.544 177.584 -0.326 0.000 1.186 128 A CA 1.599 53.440 52.037 -0.325 0.000 0.624 128 A CB -0.967 17.737 19.000 -0.493 0.000 0.822 128 A HN 0.450 nan 8.150 nan 0.000 0.444 129 H N -0.736 118.276 119.070 -0.096 0.000 2.462 129 H HA -0.025 4.532 4.556 0.002 0.000 0.292 129 H C 2.205 177.493 175.328 -0.066 0.000 1.049 129 H CA 1.613 57.611 56.048 -0.083 0.000 1.334 129 H CB -0.594 29.133 29.762 -0.059 0.000 1.404 129 H HN 0.448 nan 8.280 nan 0.000 0.544 130 T N 0.622 115.192 114.554 0.027 0.000 2.732 130 T HA -0.059 4.292 4.350 0.002 0.000 0.261 130 T C 2.381 177.067 174.700 -0.024 0.000 1.040 130 T CA 1.192 63.291 62.100 -0.003 0.000 1.145 130 T CB -0.244 68.611 68.868 -0.021 0.000 0.866 130 T HN 0.088 nan 8.240 nan 0.000 0.427 131 V N 0.330 120.214 119.914 -0.050 0.000 2.548 131 V HA 0.242 4.364 4.120 0.002 0.000 0.249 131 V C 1.319 177.378 176.094 -0.058 0.000 1.055 131 V CA 0.971 63.236 62.300 -0.057 0.000 1.065 131 V CB -1.269 30.509 31.823 -0.074 0.000 0.681 131 V HN 0.763 nan 8.190 nan 0.000 0.462 132 G N -0.471 108.286 108.800 -0.072 0.000 3.069 132 G HA2 -0.053 3.909 3.960 0.002 0.000 0.686 132 G HA3 -0.053 3.909 3.960 0.002 0.000 0.686 132 G C -0.841 173.967 174.900 -0.153 0.000 1.161 132 G CA -0.617 44.441 45.100 -0.071 0.000 0.804 132 G HN 0.208 nan 8.290 nan 0.000 0.608 133 V N 2.769 122.548 119.914 -0.224 0.000 2.439 133 V HA 0.444 4.565 4.120 0.002 0.000 0.271 133 V C 1.231 177.101 176.094 -0.373 0.000 1.040 133 V CA 1.092 63.120 62.300 -0.453 0.000 1.002 133 V CB 0.853 32.149 31.823 -0.877 0.000 1.000 133 V HN 0.955 nan 8.190 nan 0.000 0.477 134 T N 2.462 116.840 114.554 -0.294 0.000 2.999 134 T HA 0.124 4.475 4.350 0.002 0.000 0.247 134 T C 0.152 174.789 174.700 -0.104 0.000 1.012 134 T CA 0.137 62.159 62.100 -0.129 0.000 1.048 134 T CB 0.230 69.057 68.868 -0.068 0.000 1.020 134 T HN 0.650 nan 8.240 nan 0.000 0.478 135 D N 0.239 120.528 120.400 -0.185 0.000 2.414 135 D HA 0.364 5.005 4.640 0.002 0.000 0.232 135 D C -0.488 175.730 176.300 -0.137 0.000 1.070 135 D CA -0.479 53.474 54.000 -0.078 0.000 0.839 135 D CB 1.093 41.858 40.800 -0.058 0.000 1.079 135 D HN 0.240 nan 8.370 nan 0.000 0.521 136 W N 1.760 123.054 121.300 -0.009 0.000 2.539 136 W HA 0.148 4.809 4.660 0.002 0.000 0.299 136 W C 0.370 176.885 176.519 -0.006 0.000 1.165 136 W CA -0.343 56.999 57.345 -0.006 0.000 1.400 136 W CB -0.279 29.182 29.460 0.002 0.000 1.123 136 W HN 0.223 nan 8.180 nan 0.000 0.533 137 L N 0.742 122.112 121.223 0.244 0.000 2.536 137 L HA -0.109 4.232 4.340 0.002 0.000 0.294 137 L C 0.896 177.815 176.870 0.083 0.000 1.257 137 L CA 1.329 56.250 54.840 0.135 0.000 0.850 137 L CB -0.189 41.926 42.059 0.093 0.000 1.105 137 L HN 0.107 nan 8.230 nan 0.000 0.517 138 I N -1.024 119.583 120.570 0.062 0.000 3.585 138 I HA 0.133 4.304 4.170 0.002 0.000 0.267 138 I C -0.168 175.967 176.117 0.031 0.000 1.059 138 I CA -0.224 61.099 61.300 0.038 0.000 1.431 138 I CB 0.651 38.671 38.000 0.033 0.000 1.925 138 I HN 0.538 nan 8.210 nan 0.000 0.370 139 K N 0.924 121.345 120.400 0.034 0.000 2.610 139 K HA 0.426 4.747 4.320 0.002 0.000 0.267 139 K C -0.954 175.662 176.600 0.028 0.000 0.943 139 K CA -0.342 55.961 56.287 0.027 0.000 0.862 139 K CB 1.749 34.261 32.500 0.021 0.000 1.376 139 K HN 0.153 nan 8.250 nan 0.000 0.412 140 G N 1.119 109.933 108.800 0.022 0.000 2.569 140 G HA2 0.453 4.415 3.960 0.002 0.000 0.249 140 G HA3 0.453 4.415 3.960 0.002 0.000 0.249 140 G C -0.267 174.644 174.900 0.018 0.000 1.216 140 G CA -0.046 45.066 45.100 0.020 0.000 0.845 140 G HN 0.812 nan 8.290 nan 0.000 0.568 141 V N 0.766 120.691 119.914 0.017 0.000 4.056 141 V HA -0.196 3.925 4.120 0.002 0.000 0.459 141 V C -0.196 175.908 176.094 0.017 0.000 0.682 141 V CA 0.464 62.773 62.300 0.015 0.000 1.872 141 V CB -1.528 30.302 31.823 0.011 0.000 2.268 141 V HN 1.001 nan 8.190 nan 0.000 0.494 142 D N 3.443 123.854 120.400 0.019 0.000 2.487 142 D HA 0.504 5.145 4.640 0.002 0.000 0.243 142 D C 0.629 176.938 176.300 0.015 0.000 1.154 142 D CA 0.982 54.994 54.000 0.020 0.000 0.876 142 D CB 1.318 42.132 40.800 0.023 0.000 1.161 142 D HN 0.835 nan 8.370 nan 0.000 0.478 143 A N 1.893 124.721 122.820 0.014 0.000 1.657 143 A HA 0.618 4.939 4.320 0.002 0.000 0.202 143 A C 0.898 178.488 177.584 0.009 0.000 1.712 143 A CA 0.569 52.612 52.037 0.010 0.000 1.203 143 A CB 0.050 19.056 19.000 0.010 0.000 1.093 143 A HN 0.590 nan 8.150 nan 0.000 0.507 144 G N -0.767 108.039 108.800 0.010 0.000 3.214 144 G HA2 0.482 4.443 3.960 0.002 0.000 0.188 144 G HA3 0.482 4.443 3.960 0.002 0.000 0.188 144 G C 0.107 175.013 174.900 0.008 0.000 1.126 144 G CA 0.587 45.692 45.100 0.008 0.000 0.796 144 G HN 0.059 nan 8.290 nan 0.000 0.631 145 E N -0.663 119.542 120.200 0.007 0.000 2.014 145 E HA 0.362 4.713 4.350 0.002 0.000 0.190 145 E C 1.587 178.192 176.600 0.007 0.000 0.980 145 E CA 1.821 58.224 56.400 0.004 0.000 0.807 145 E CB -0.100 29.601 29.700 0.002 0.000 0.770 145 E HN 0.878 nan 8.360 nan 0.000 0.451 146 G N -2.337 106.469 108.800 0.011 0.000 2.535 146 G HA2 0.198 4.160 3.960 0.002 0.000 0.095 146 G HA3 0.198 4.160 3.960 0.002 0.000 0.095 146 G C 0.748 175.656 174.900 0.015 0.000 2.409 146 G CA 0.193 45.301 45.100 0.012 0.000 1.254 146 G HN 0.802 nan 8.290 nan 0.000 0.367 147 G N -1.003 107.805 108.800 0.014 0.000 3.290 147 G HA2 0.484 4.446 3.960 0.002 0.000 0.220 147 G HA3 0.484 4.446 3.960 0.002 0.000 0.220 147 G C 1.031 175.940 174.900 0.015 0.000 0.940 147 G CA 1.342 46.453 45.100 0.018 0.000 0.884 147 G HN 2.196 nan 8.290 nan 0.000 0.649 148 G N 0.372 109.178 108.800 0.009 0.000 4.452 148 G HA2 0.131 4.093 3.960 0.002 0.000 0.157 148 G HA3 0.131 4.093 3.960 0.002 0.000 0.157 148 G C 0.901 175.800 174.900 -0.002 0.000 0.823 148 G CA 1.220 46.323 45.100 0.005 0.000 0.808 148 G HN 0.445 nan 8.290 nan 0.000 0.443 149 D N 1.782 122.181 120.400 -0.002 0.000 2.097 149 D HA -0.091 4.551 4.640 0.002 0.000 0.195 149 D C 2.251 178.537 176.300 -0.023 0.000 0.989 149 D CA 0.778 54.772 54.000 -0.010 0.000 0.827 149 D CB -0.220 40.576 40.800 -0.006 0.000 0.966 149 D HN 0.244 nan 8.370 nan 0.000 0.456 150 I N 1.067 121.625 120.570 -0.020 0.000 2.394 150 I HA -0.122 4.050 4.170 0.002 0.000 0.251 150 I C 2.703 178.807 176.117 -0.023 0.000 1.136 150 I CA 0.400 61.684 61.300 -0.028 0.000 1.425 150 I CB -0.771 37.215 38.000 -0.023 0.000 1.079 150 I HN 0.060 nan 8.210 nan 0.000 0.425 151 I N 0.521 121.083 120.570 -0.012 0.000 2.315 151 I HA -0.263 3.908 4.170 0.002 0.000 0.248 151 I C 2.710 178.818 176.117 -0.014 0.000 1.117 151 I CA 1.098 62.395 61.300 -0.006 0.000 1.404 151 I CB -0.276 37.724 38.000 0.001 0.000 1.071 151 I HN 0.196 nan 8.210 nan 0.000 0.419 152 R N 0.132 120.620 120.500 -0.020 0.000 2.073 152 R HA -0.139 4.202 4.340 0.002 0.000 0.229 152 R C 2.286 178.563 176.300 -0.039 0.000 1.120 152 R CA 1.044 57.129 56.100 -0.026 0.000 0.967 152 R CB -0.556 29.729 30.300 -0.025 0.000 0.862 152 R HN 0.209 nan 8.270 nan 0.000 0.436 153 L N 1.204 122.397 121.223 -0.049 0.000 2.012 153 L HA -0.144 4.198 4.340 0.002 0.000 0.210 153 L C 2.252 179.088 176.870 -0.057 0.000 1.073 153 L CA 2.064 56.863 54.840 -0.068 0.000 0.748 153 L CB -0.752 41.256 42.059 -0.084 0.000 0.891 153 L HN 0.139 nan 8.230 nan 0.000 0.431 154 A N -0.991 121.805 122.820 -0.041 0.000 1.858 154 A HA -0.298 4.024 4.320 0.002 0.000 0.216 154 A C 2.353 179.924 177.584 -0.023 0.000 1.190 154 A CA 1.880 53.900 52.037 -0.028 0.000 0.617 154 A CB -0.827 18.167 19.000 -0.010 0.000 0.827 154 A HN 0.661 nan 8.150 nan 0.000 0.443 155 Q N -0.794 118.995 119.800 -0.020 0.000 2.167 155 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 155 Q C 2.174 178.155 176.000 -0.033 0.000 0.970 155 Q CA 1.721 57.511 55.803 -0.022 0.000 0.855 155 Q CB -0.121 28.603 28.738 -0.023 0.000 0.911 155 Q HN 0.803 nan 8.270 nan 0.000 0.438 156 Q N -0.721 119.056 119.800 -0.039 0.000 2.123 156 Q HA -0.052 4.290 4.340 0.002 0.000 0.199 156 Q C 2.036 178.009 176.000 -0.046 0.000 0.966 156 Q CA 1.051 56.828 55.803 -0.043 0.000 0.845 156 Q CB -0.035 28.673 28.738 -0.049 0.000 0.907 156 Q HN 0.443 nan 8.270 nan 0.000 0.439 157 A N 1.143 123.933 122.820 -0.050 0.000 1.930 157 A HA -0.078 4.243 4.320 0.002 0.000 0.217 157 A C 2.275 179.835 177.584 -0.039 0.000 1.175 157 A CA 1.487 53.494 52.037 -0.050 0.000 0.627 157 A CB -0.670 18.296 19.000 -0.057 0.000 0.815 157 A HN 0.375 nan 8.150 nan 0.000 0.443 158 A N -0.696 122.105 122.820 -0.033 0.000 1.930 158 A HA -0.176 4.145 4.320 0.002 0.000 0.217 158 A C 2.111 179.678 177.584 -0.029 0.000 1.175 158 A CA 1.575 53.596 52.037 -0.026 0.000 0.627 158 A CB -0.466 18.524 19.000 -0.017 0.000 0.815 158 A HN 0.656 nan 8.150 nan 0.000 0.443 159 Q N -0.419 119.361 119.800 -0.033 0.000 2.123 159 Q HA -0.105 4.237 4.340 0.002 0.000 0.199 159 Q C 2.008 177.990 176.000 -0.030 0.000 0.966 159 Q CA 1.420 57.203 55.803 -0.034 0.000 0.845 159 Q CB -0.131 28.585 28.738 -0.037 0.000 0.907 159 Q HN 0.640 nan 8.270 nan 0.000 0.439 160 K N 0.539 120.920 120.400 -0.032 0.000 2.025 160 K HA -0.061 4.260 4.320 0.002 0.000 0.207 160 K C 1.773 178.357 176.600 -0.027 0.000 1.049 160 K CA 0.969 57.238 56.287 -0.030 0.000 0.933 160 K CB 0.048 32.528 32.500 -0.034 0.000 0.714 160 K HN 0.158 nan 8.250 nan 0.000 0.438 161 L N 0.706 121.912 121.223 -0.029 0.000 2.592 161 L HA 0.082 4.423 4.340 0.002 0.000 0.227 161 L C 0.123 176.978 176.870 -0.024 0.000 1.127 161 L CA -0.285 54.540 54.840 -0.026 0.000 0.884 161 L CB -0.616 41.426 42.059 -0.029 0.000 1.065 161 L HN 0.303 nan 8.230 nan 0.000 0.457 162 N N 0.988 119.673 118.700 -0.024 0.000 2.688 162 N HA -0.202 4.539 4.740 0.002 0.000 0.258 162 N C -0.227 175.270 175.510 -0.022 0.000 1.016 162 N CA 1.097 54.134 53.050 -0.023 0.000 0.747 162 N CB -0.629 37.846 38.487 -0.020 0.000 0.895 162 N HN 0.454 nan 8.380 nan 0.000 0.543 163 T N -1.745 112.796 114.554 -0.022 0.000 2.671 163 T HA 0.610 4.962 4.350 0.002 0.000 0.300 163 T C -1.190 173.498 174.700 -0.020 0.000 1.238 163 T CA -0.161 61.926 62.100 -0.022 0.000 1.020 163 T CB 1.033 69.887 68.868 -0.023 0.000 1.503 163 T HN -0.026 nan 8.240 nan 0.000 0.497 164 V N 2.939 122.841 119.914 -0.020 0.000 2.439 164 V HA 0.517 4.638 4.120 0.002 0.000 0.282 164 V C -0.358 175.727 176.094 -0.016 0.000 1.039 164 V CA -0.681 61.610 62.300 -0.014 0.000 0.913 164 V CB 1.255 33.066 31.823 -0.021 0.000 0.983 164 V HN 0.579 nan 8.190 nan 0.000 0.460 165 I N 4.439 125.004 120.570 -0.009 0.000 2.362 165 I HA 0.552 4.723 4.170 0.002 0.000 0.289 165 I C 0.305 176.415 176.117 -0.012 0.000 0.994 165 I CA -0.420 60.870 61.300 -0.016 0.000 1.158 165 I CB 1.470 39.458 38.000 -0.021 0.000 1.315 165 I HN 0.661 nan 8.210 nan 0.000 0.451 166 A N 8.268 131.075 122.820 -0.022 0.000 2.316 166 A HA 0.667 4.988 4.320 0.002 0.000 0.324 166 A C -0.262 177.304 177.584 -0.030 0.000 1.375 166 A CA -0.446 51.576 52.037 -0.025 0.000 0.882 166 A CB 0.203 19.181 19.000 -0.037 0.000 1.152 166 A HN 0.641 nan 8.150 nan 0.000 0.512 167 I N 3.712 124.266 120.570 -0.027 0.000 2.301 167 I HA 0.188 4.359 4.170 0.002 0.000 0.292 167 I C 0.747 176.845 176.117 -0.032 0.000 1.046 167 I CA -0.108 61.173 61.300 -0.032 0.000 1.282 167 I CB 1.296 39.276 38.000 -0.034 0.000 1.409 167 I HN 0.711 nan 8.210 nan 0.000 0.484 168 T N 2.553 117.089 114.554 -0.030 0.000 2.913 168 T HA 0.834 5.185 4.350 0.002 0.000 0.287 168 T C 0.226 174.914 174.700 -0.019 0.000 1.008 168 T CA -0.565 61.520 62.100 -0.025 0.000 1.067 168 T CB 2.107 70.962 68.868 -0.020 0.000 0.996 168 T HN 0.883 nan 8.240 nan 0.000 0.513 169 G N 1.053 109.843 108.800 -0.017 0.000 2.317 169 G HA2 0.311 4.272 3.960 0.002 0.000 0.293 169 G HA3 0.311 4.272 3.960 0.002 0.000 0.293 169 G C -0.137 174.751 174.900 -0.020 0.000 1.287 169 G CA -0.363 44.728 45.100 -0.015 0.000 0.850 169 G HN 0.623 nan 8.290 nan 0.000 0.515 170 E N -0.151 120.038 120.200 -0.020 0.000 2.482 170 E HA 0.044 4.395 4.350 0.002 0.000 0.200 170 E C 1.066 177.645 176.600 -0.035 0.000 1.147 170 E CA 1.098 57.486 56.400 -0.020 0.000 0.912 170 E CB 0.188 29.877 29.700 -0.018 0.000 0.938 170 E HN 0.471 nan 8.360 nan 0.000 0.519 171 V N -0.449 119.421 119.914 -0.072 0.000 3.283 171 V HA -0.048 4.073 4.120 0.002 0.000 0.265 171 V C -0.558 175.404 176.094 -0.220 0.000 1.672 171 V CA -0.117 62.081 62.300 -0.169 0.000 1.020 171 V CB -0.094 31.664 31.823 -0.108 0.000 0.854 171 V HN 0.093 nan 8.190 nan 0.000 0.408 172 D N 1.507 121.839 120.400 -0.114 0.000 5.987 172 D HA -0.136 4.505 4.640 0.002 0.000 0.250 172 D C -0.498 175.755 176.300 -0.078 0.000 1.479 172 D CA 0.784 54.734 54.000 -0.084 0.000 1.520 172 D CB 0.119 40.876 40.800 -0.071 0.000 0.811 172 D HN 0.293 nan 8.370 nan 0.000 0.466 173 V N 4.582 124.474 119.914 -0.037 0.000 2.407 173 V HA 0.479 4.600 4.120 0.002 0.000 0.291 173 V C 0.740 176.846 176.094 0.020 0.000 1.018 173 V CA -0.695 61.604 62.300 -0.003 0.000 0.842 173 V CB 1.626 33.445 31.823 -0.007 0.000 0.996 173 V HN 0.329 nan 8.190 nan 0.000 0.426 174 I N 3.899 124.508 120.570 0.064 0.000 2.474 174 I HA 0.917 5.089 4.170 0.002 0.000 0.294 174 I C 0.157 176.352 176.117 0.130 0.000 1.005 174 I CA -0.535 60.807 61.300 0.070 0.000 1.113 174 I CB 1.976 40.007 38.000 0.051 0.000 1.289 174 I HN 0.705 nan 8.210 nan 0.000 0.436 175 A N 4.414 127.290 122.820 0.093 0.000 2.606 175 A HA 0.751 5.072 4.320 0.002 0.000 0.293 175 A C -1.683 175.946 177.584 0.075 0.000 1.082 175 A CA -0.583 51.524 52.037 0.115 0.000 0.685 175 A CB 1.985 21.029 19.000 0.073 0.000 1.284 175 A HN 0.741 nan 8.150 nan 0.000 0.408 176 D N -0.838 119.614 120.400 0.088 0.000 2.727 176 D HA 0.431 5.072 4.640 0.002 0.000 0.264 176 D C 0.759 177.060 176.300 0.002 0.000 1.101 176 D CA 0.355 54.379 54.000 0.040 0.000 1.122 176 D CB -0.118 40.715 40.800 0.055 0.000 1.390 176 D HN 0.224 nan 8.370 nan 0.000 0.606 177 T N -0.686 113.851 114.554 -0.028 0.000 2.778 177 T HA -0.097 4.254 4.350 0.002 0.000 0.269 177 T C 1.326 175.954 174.700 -0.120 0.000 1.050 177 T CA 2.260 64.323 62.100 -0.062 0.000 1.137 177 T CB -0.308 68.525 68.868 -0.059 0.000 0.860 177 T HN 0.571 nan 8.240 nan 0.000 0.468 178 S N -0.550 115.020 115.700 -0.216 0.000 2.847 178 S HA 0.221 4.692 4.470 0.002 0.000 0.254 178 S C -0.055 174.167 174.600 -0.631 0.000 1.039 178 S CA -0.765 57.184 58.200 -0.418 0.000 1.113 178 S CB 0.399 63.285 63.200 -0.523 0.000 1.092 178 S HN 0.458 nan 8.310 nan 0.000 0.620 179 H N 0.372 119.437 119.070 -0.008 0.000 2.806 179 H HA 0.714 5.271 4.556 0.002 0.000 0.367 179 H C -1.439 173.951 175.328 0.102 0.000 1.136 179 H CA -0.630 55.434 56.048 0.028 0.000 1.178 179 H CB 2.137 31.973 29.762 0.124 0.000 1.718 179 H HN 0.070 nan 8.280 nan 0.000 0.540 180 V N 2.939 122.958 119.914 0.175 0.000 2.760 180 V HA 0.353 4.474 4.120 0.002 0.000 0.309 180 V C -1.254 174.887 176.094 0.077 0.000 1.077 180 V CA -0.800 61.592 62.300 0.153 0.000 0.910 180 V CB 1.967 33.822 31.823 0.054 0.000 1.008 180 V HN 0.599 nan 8.190 nan 0.000 0.424 181 Y N 1.060 121.412 120.300 0.086 0.000 2.512 181 Y HA 0.685 5.237 4.550 0.002 0.000 0.348 181 Y C 0.470 176.397 175.900 0.045 0.000 0.990 181 Y CA -0.796 57.352 58.100 0.079 0.000 1.033 181 Y CB 2.539 41.050 38.460 0.085 0.000 1.259 181 Y HN 0.715 nan 8.280 nan 0.000 0.461 182 T N 1.387 116.067 114.554 0.210 0.000 2.823 182 T HA 0.806 5.157 4.350 0.002 0.000 0.279 182 T C -0.971 173.760 174.700 0.053 0.000 0.998 182 T CA -0.786 61.361 62.100 0.079 0.000 0.994 182 T CB 0.675 69.614 68.868 0.118 0.000 0.960 182 T HN 0.480 nan 8.240 nan 0.000 0.448 183 L N 3.501 124.635 121.223 -0.150 0.000 2.346 183 L HA 0.482 4.824 4.340 0.002 0.000 0.276 183 L C 0.158 176.839 176.870 -0.315 0.000 1.006 183 L CA -1.031 53.762 54.840 -0.079 0.000 0.817 183 L CB 1.618 43.662 42.059 -0.026 0.000 1.272 183 L HN 0.800 nan 8.230 nan 0.000 0.421 184 H N 2.327 121.432 119.070 0.058 0.000 2.471 184 H HA 0.397 4.955 4.556 0.002 0.000 0.234 184 H C -0.913 174.451 175.328 0.060 0.000 1.388 184 H CA -0.377 55.703 56.048 0.054 0.000 1.198 184 H CB 0.623 30.417 29.762 0.054 0.000 1.714 184 H HN 0.590 nan 8.280 nan 0.000 0.536 185 N N 0.431 119.199 118.700 0.114 0.000 2.509 185 N HA 0.533 5.274 4.740 0.002 0.000 0.280 185 N C 0.473 176.031 175.510 0.080 0.000 1.306 185 N CA 0.051 53.163 53.050 0.103 0.000 0.782 185 N CB 3.122 41.671 38.487 0.103 0.000 1.493 185 N HN 0.577 nan 8.380 nan 0.000 0.498 186 G N -0.356 108.490 108.800 0.077 0.000 2.373 186 G HA2 0.036 3.997 3.960 0.002 0.000 0.634 186 G HA3 0.036 3.997 3.960 0.002 0.000 0.634 186 G C -1.745 173.224 174.900 0.116 0.000 1.267 186 G CA -0.701 44.455 45.100 0.094 0.000 1.008 186 G HN 0.920 nan 8.290 nan 0.000 0.497 187 H N -0.949 118.125 119.070 0.005 0.000 3.079 187 H HA 0.616 5.173 4.556 0.002 0.000 0.356 187 H C 1.033 176.303 175.328 -0.096 0.000 1.221 187 H CA -0.053 55.961 56.048 -0.056 0.000 1.185 187 H CB 1.815 31.526 29.762 -0.085 0.000 1.882 187 H HN 0.662 nan 8.280 nan 0.000 0.543 188 K N 2.670 122.824 120.400 -0.411 0.000 2.211 188 K HA -0.071 4.251 4.320 0.002 0.000 0.204 188 K C 1.187 177.719 176.600 -0.115 0.000 1.047 188 K CA 1.419 57.576 56.287 -0.215 0.000 0.935 188 K CB -0.027 32.306 32.500 -0.279 0.000 0.728 188 K HN 0.653 nan 8.250 nan 0.000 0.452 189 L N 0.929 122.105 121.223 -0.078 0.000 2.261 189 L HA -0.191 4.150 4.340 0.002 0.000 0.216 189 L C 2.035 178.691 176.870 -0.356 0.000 1.114 189 L CA 0.712 55.257 54.840 -0.491 0.000 0.777 189 L CB -0.273 40.947 42.059 -1.399 0.000 0.910 189 L HN 0.260 nan 8.230 nan 0.000 0.440 190 L N -0.447 120.726 121.223 -0.083 0.000 2.187 190 L HA -0.211 4.131 4.340 0.002 0.000 0.213 190 L C 2.627 179.572 176.870 0.124 0.000 1.100 190 L CA 1.767 56.739 54.840 0.219 0.000 0.765 190 L CB -0.906 41.310 42.059 0.262 0.000 0.904 190 L HN 0.474 nan 8.230 nan 0.000 0.437 191 T N -4.193 110.382 114.554 0.035 0.000 3.113 191 T HA -0.056 4.295 4.350 0.002 0.000 0.263 191 T C 1.552 176.255 174.700 0.005 0.000 1.143 191 T CA 0.423 62.535 62.100 0.019 0.000 1.090 191 T CB -0.033 68.830 68.868 -0.007 0.000 0.922 191 T HN 0.111 nan 8.240 nan 0.000 0.521 192 K N 0.964 121.363 120.400 -0.001 0.000 2.358 192 K HA 0.335 4.656 4.320 0.002 0.000 0.197 192 K C -0.129 176.475 176.600 0.007 0.000 1.025 192 K CA 0.022 56.305 56.287 -0.006 0.000 1.104 192 K CB 0.899 33.383 32.500 -0.027 0.000 0.855 192 K HN 0.329 nan 8.250 nan 0.000 0.531 193 V N 1.524 121.453 119.914 0.025 0.000 2.378 193 V HA 0.145 4.267 4.120 0.002 0.000 0.288 193 V C 0.213 176.237 176.094 -0.117 0.000 1.016 193 V CA -0.894 61.368 62.300 -0.064 0.000 0.840 193 V CB 1.676 33.479 31.823 -0.033 0.000 0.994 193 V HN 0.031 nan 8.190 nan 0.000 0.431 194 T N 3.591 118.045 114.554 -0.166 0.000 2.930 194 T HA 0.448 4.799 4.350 0.002 0.000 0.306 194 T C 1.217 175.828 174.700 -0.148 0.000 1.045 194 T CA 1.430 63.462 62.100 -0.114 0.000 1.134 194 T CB 0.419 69.235 68.868 -0.088 0.000 0.961 194 T HN 1.679 nan 8.240 nan 0.000 0.545 195 G N 2.534 111.343 108.800 0.015 0.000 2.157 195 G HA2 -0.206 3.755 3.960 0.002 0.000 0.239 195 G HA3 -0.206 3.755 3.960 0.002 0.000 0.239 195 G C 1.076 176.168 174.900 0.320 0.000 0.982 195 G CA 0.526 45.730 45.100 0.174 0.000 0.650 195 G HN 1.151 nan 8.290 nan 0.000 0.527 196 A N 0.384 123.344 122.820 0.233 0.000 1.835 196 A HA 0.301 4.622 4.320 0.002 0.000 0.215 196 A C 2.831 180.544 177.584 0.215 0.000 1.199 196 A CA 2.581 54.826 52.037 0.346 0.000 0.615 196 A CB -1.209 17.955 19.000 0.274 0.000 0.838 196 A HN 1.613 nan 8.150 nan 0.000 0.444 197 G N -0.707 108.161 108.800 0.114 0.000 2.422 197 G HA2 -0.126 3.835 3.960 0.002 0.000 0.218 197 G HA3 -0.126 3.835 3.960 0.002 0.000 0.218 197 G C 1.800 176.692 174.900 -0.013 0.000 1.146 197 G CA 1.460 46.574 45.100 0.023 0.000 0.769 197 G HN 0.529 nan 8.290 nan 0.000 0.547 198 S N 0.777 116.500 115.700 0.038 0.000 2.359 198 S HA -0.192 4.279 4.470 0.002 0.000 0.223 198 S C 2.167 176.769 174.600 0.004 0.000 1.039 198 S CA 1.394 59.613 58.200 0.031 0.000 1.042 198 S CB -0.478 62.767 63.200 0.075 0.000 0.915 198 S HN 0.280 nan 8.310 nan 0.000 0.439 199 L N 1.695 122.942 121.223 0.040 0.000 2.046 199 L HA 0.037 4.378 4.340 0.002 0.000 0.208 199 L C 2.108 178.848 176.870 -0.217 0.000 1.077 199 L CA 1.385 56.201 54.840 -0.039 0.000 0.747 199 L CB -0.917 41.160 42.059 0.029 0.000 0.896 199 L HN 0.279 nan 8.230 nan 0.000 0.432 200 L N -0.557 120.417 121.223 -0.415 0.000 2.043 200 L HA -0.218 4.123 4.340 0.002 0.000 0.212 200 L C 2.320 179.005 176.870 -0.309 0.000 1.075 200 L CA 2.611 57.059 54.840 -0.652 0.000 0.752 200 L CB -1.338 40.341 42.059 -0.633 0.000 0.891 200 L HN 0.397 nan 8.230 nan 0.000 0.432 201 T N -1.154 113.293 114.554 -0.179 0.000 2.746 201 T HA -0.146 4.206 4.350 0.002 0.000 0.267 201 T C 1.982 176.637 174.700 -0.075 0.000 1.039 201 T CA 1.595 63.631 62.100 -0.106 0.000 1.142 201 T CB -0.339 68.488 68.868 -0.069 0.000 0.866 201 T HN 0.395 nan 8.240 nan 0.000 0.444 202 S N 0.673 116.332 115.700 -0.067 0.000 2.402 202 S HA -0.046 4.425 4.470 0.002 0.000 0.229 202 S C 2.283 176.883 174.600 -0.000 0.000 1.021 202 S CA 0.552 58.736 58.200 -0.026 0.000 0.974 202 S CB -0.359 62.830 63.200 -0.019 0.000 0.800 202 S HN 0.278 nan 8.310 nan 0.000 0.484 203 V N 1.259 121.154 119.914 -0.032 0.000 2.427 203 V HA -0.109 4.013 4.120 0.002 0.000 0.248 203 V C 2.260 178.430 176.094 0.126 0.000 1.051 203 V CA 1.214 63.551 62.300 0.062 0.000 1.048 203 V CB -0.638 31.175 31.823 -0.018 0.000 0.666 203 V HN 0.325 nan 8.190 nan 0.000 0.456 204 V N 0.989 120.896 119.914 -0.011 0.000 2.332 204 V HA -0.213 3.909 4.120 0.002 0.000 0.248 204 V C 2.611 178.760 176.094 0.092 0.000 1.055 204 V CA 2.229 64.530 62.300 0.001 0.000 1.038 204 V CB -1.328 30.461 31.823 -0.057 0.000 0.651 204 V HN 0.619 nan 8.190 nan 0.000 0.450 205 G N -0.451 108.385 108.800 0.060 0.000 2.421 205 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 205 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 205 G C 1.801 176.757 174.900 0.092 0.000 1.171 205 G CA 1.076 46.212 45.100 0.060 0.000 0.775 205 G HN 0.612 nan 8.290 nan 0.000 0.543 206 A N 0.369 123.260 122.820 0.119 0.000 1.908 206 A HA 0.038 4.360 4.320 0.002 0.000 0.218 206 A C 2.188 179.809 177.584 0.061 0.000 1.181 206 A CA 1.616 53.703 52.037 0.083 0.000 0.627 206 A CB -0.585 18.468 19.000 0.088 0.000 0.818 206 A HN 0.298 nan 8.150 nan 0.000 0.445 207 F N -0.606 119.347 119.950 0.004 0.000 2.186 207 F HA -0.141 4.387 4.527 0.002 0.000 0.299 207 F C 2.618 178.431 175.800 0.022 0.000 1.090 207 F CA 0.906 58.913 58.000 0.012 0.000 1.307 207 F CB -0.804 38.198 39.000 0.003 0.000 1.019 207 F HN 0.238 nan 8.300 nan 0.000 0.489 208 C N -0.297 119.112 119.300 0.182 0.000 2.432 208 C HA -0.035 4.426 4.460 0.002 0.000 0.282 208 C C 2.991 178.017 174.990 0.060 0.000 1.388 208 C CA 0.902 59.980 59.018 0.101 0.000 1.777 208 C CB -1.663 26.115 27.740 0.063 0.000 1.882 208 C HN 0.463 nan 8.230 nan 0.000 0.520 209 A N 0.336 123.182 122.820 0.044 0.000 2.119 209 A HA 0.034 4.356 4.320 0.002 0.000 0.217 209 A C 1.942 179.517 177.584 -0.016 0.000 1.153 209 A CA 1.915 53.956 52.037 0.008 0.000 0.692 209 A CB -0.275 18.725 19.000 0.001 0.000 0.799 209 A HN 0.697 nan 8.150 nan 0.000 0.458 210 V N -3.442 116.475 119.914 0.004 0.000 3.432 210 V HA 0.374 4.495 4.120 0.002 0.000 0.298 210 V C -0.053 176.132 176.094 0.151 0.000 1.464 210 V CA 0.496 62.810 62.300 0.023 0.000 1.046 210 V CB 0.215 32.054 31.823 0.027 0.000 0.887 210 V HN 0.289 nan 8.190 nan 0.000 0.441 211 E N 0.871 121.158 120.200 0.146 0.000 2.185 211 E HA 0.361 4.712 4.350 0.002 0.000 0.261 211 E C 0.785 177.437 176.600 0.087 0.000 0.879 211 E CA -0.279 56.240 56.400 0.199 0.000 0.756 211 E CB 1.668 31.548 29.700 0.301 0.000 1.152 211 E HN 0.355 nan 8.360 nan 0.000 0.416 212 E N 2.786 123.004 120.200 0.029 0.000 2.085 212 E HA -0.176 4.175 4.350 0.002 0.000 0.194 212 E C 0.283 176.870 176.600 -0.020 0.000 0.994 212 E CA 0.774 57.174 56.400 -0.001 0.000 0.801 212 E CB 0.012 29.704 29.700 -0.014 0.000 0.743 212 E HN 0.366 nan 8.360 nan 0.000 0.453 213 N N 1.192 119.867 118.700 -0.042 0.000 2.415 213 N HA 0.013 4.754 4.740 0.002 0.000 0.246 213 N C -1.751 173.676 175.510 -0.140 0.000 1.078 213 N CA -1.721 51.217 53.050 -0.187 0.000 0.942 213 N CB 1.163 39.331 38.487 -0.532 0.000 1.140 213 N HN -0.118 nan 8.380 nan 0.000 0.501 214 P HA -0.179 nan 4.420 nan 0.000 0.219 214 P C 1.569 178.828 177.300 -0.069 0.000 1.146 214 P CA 0.565 63.635 63.100 -0.051 0.000 0.808 214 P CB 0.553 32.229 31.700 -0.041 0.000 0.779 215 L N -0.692 120.436 121.223 -0.158 0.000 2.017 215 L HA -0.071 4.271 4.340 0.002 0.000 0.208 215 L C 2.643 179.493 176.870 -0.034 0.000 1.073 215 L CA 1.748 56.516 54.840 -0.121 0.000 0.745 215 L CB -1.417 40.542 42.059 -0.166 0.000 0.894 215 L HN -0.183 nan 8.230 nan 0.000 0.432 216 F N -0.691 119.184 119.950 -0.124 0.000 2.146 216 F HA -0.170 4.359 4.527 0.002 0.000 0.298 216 F C 2.506 178.248 175.800 -0.097 0.000 1.096 216 F CA 0.353 58.241 58.000 -0.185 0.000 1.275 216 F CB -0.623 38.280 39.000 -0.162 0.000 1.008 216 F HN 0.240 nan 8.300 nan 0.000 0.480 217 A N 0.584 123.501 122.820 0.161 0.000 1.883 217 A HA -0.187 4.134 4.320 0.002 0.000 0.217 217 A C 2.360 179.971 177.584 0.045 0.000 1.186 217 A CA 1.896 54.033 52.037 0.167 0.000 0.624 217 A CB -1.159 17.933 19.000 0.154 0.000 0.822 217 A HN 0.341 nan 8.150 nan 0.000 0.444 218 A N -0.266 122.547 122.820 -0.013 0.000 1.898 218 A HA -0.038 4.284 4.320 0.002 0.000 0.216 218 A C 2.131 179.632 177.584 -0.137 0.000 1.181 218 A CA 1.438 53.427 52.037 -0.080 0.000 0.620 218 A CB -0.574 18.393 19.000 -0.054 0.000 0.819 218 A HN 0.501 nan 8.150 nan 0.000 0.442 219 I N -0.270 120.232 120.570 -0.114 0.000 2.179 219 I HA -0.285 3.886 4.170 0.002 0.000 0.242 219 I C 2.977 178.982 176.117 -0.186 0.000 1.088 219 I CA 1.118 62.329 61.300 -0.149 0.000 1.357 219 I CB -0.349 37.522 38.000 -0.215 0.000 1.051 219 I HN 0.364 nan 8.210 nan 0.000 0.409 220 A N 0.675 123.381 122.820 -0.190 0.000 1.898 220 A HA -0.129 4.192 4.320 0.002 0.000 0.216 220 A C 2.535 179.709 177.584 -0.683 0.000 1.181 220 A CA 1.779 53.677 52.037 -0.232 0.000 0.620 220 A CB -0.779 18.242 19.000 0.035 0.000 0.819 220 A HN 0.431 nan 8.150 nan 0.000 0.442 221 A N 0.011 122.190 122.820 -1.069 0.000 1.877 221 A HA -0.069 4.252 4.320 0.002 0.000 0.216 221 A C 2.123 179.371 177.584 -0.561 0.000 1.186 221 A CA 1.535 52.706 52.037 -1.443 0.000 0.620 221 A CB -0.606 17.871 19.000 -0.872 0.000 0.822 221 A HN 0.484 nan 8.150 nan 0.000 0.443 222 I N -0.167 120.212 120.570 -0.319 0.000 2.315 222 I HA -0.206 3.965 4.170 0.002 0.000 0.248 222 I C 2.625 178.717 176.117 -0.042 0.000 1.117 222 I CA 1.361 62.586 61.300 -0.125 0.000 1.404 222 I CB -0.256 37.687 38.000 -0.096 0.000 1.071 222 I HN 0.235 nan 8.210 nan 0.000 0.419 223 S N 0.271 115.917 115.700 -0.090 0.000 2.355 223 S HA -0.145 4.326 4.470 0.002 0.000 0.222 223 S C 2.218 176.822 174.600 0.007 0.000 1.031 223 S CA 1.568 59.757 58.200 -0.020 0.000 0.993 223 S CB -0.186 62.996 63.200 -0.030 0.000 0.859 223 S HN 0.361 nan 8.310 nan 0.000 0.453 224 S N 0.520 116.192 115.700 -0.047 0.000 2.356 224 S HA -0.120 4.351 4.470 0.002 0.000 0.223 224 S C 1.652 176.297 174.600 0.075 0.000 1.032 224 S CA 1.315 59.535 58.200 0.033 0.000 1.005 224 S CB -0.498 62.745 63.200 0.072 0.000 0.867 224 S HN 0.599 nan 8.310 nan 0.000 0.449 225 Y N 2.316 122.577 120.300 -0.064 0.000 2.145 225 Y HA -0.093 4.458 4.550 0.002 0.000 0.286 225 Y C 2.438 178.343 175.900 0.010 0.000 1.145 225 Y CA 1.360 59.447 58.100 -0.023 0.000 1.148 225 Y CB -0.993 37.441 38.460 -0.043 0.000 0.981 225 Y HN 0.229 nan 8.280 nan 0.000 0.507 226 G N -0.731 108.135 108.800 0.110 0.000 2.418 226 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 226 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 226 G C 1.737 176.638 174.900 0.000 0.000 1.158 226 G CA 1.355 46.488 45.100 0.055 0.000 0.771 226 G HN 0.360 nan 8.290 nan 0.000 0.545 227 V N 1.537 121.463 119.914 0.020 0.000 2.343 227 V HA -0.138 3.983 4.120 0.002 0.000 0.247 227 V C 3.329 179.387 176.094 -0.060 0.000 1.051 227 V CA 2.026 64.332 62.300 0.009 0.000 1.036 227 V CB -0.808 31.071 31.823 0.094 0.000 0.654 227 V HN 0.481 nan 8.190 nan 0.000 0.451 228 A N -0.089 122.686 122.820 -0.074 0.000 1.933 228 A HA -0.119 4.202 4.320 0.002 0.000 0.218 228 A C 2.419 179.901 177.584 -0.171 0.000 1.175 228 A CA 2.067 54.031 52.037 -0.123 0.000 0.628 228 A CB -0.730 18.184 19.000 -0.144 0.000 0.814 228 A HN 0.572 nan 8.150 nan 0.000 0.444 229 A N -0.581 122.123 122.820 -0.194 0.000 1.902 229 A HA -0.207 4.114 4.320 0.002 0.000 0.217 229 A C 2.119 179.723 177.584 0.034 0.000 1.181 229 A CA 1.635 53.628 52.037 -0.074 0.000 0.623 229 A CB -0.582 18.405 19.000 -0.022 0.000 0.818 229 A HN 0.662 nan 8.150 nan 0.000 0.443 230 Q N -0.360 119.421 119.800 -0.032 0.000 2.050 230 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 230 Q C 2.090 177.996 176.000 -0.157 0.000 0.980 230 Q CA 1.510 57.265 55.803 -0.081 0.000 0.840 230 Q CB -0.379 28.265 28.738 -0.158 0.000 0.898 230 Q HN 0.668 nan 8.270 nan 0.000 0.424 231 L N 0.194 121.311 121.223 -0.176 0.000 2.046 231 L HA -0.188 4.154 4.340 0.002 0.000 0.208 231 L C 2.527 179.330 176.870 -0.112 0.000 1.077 231 L CA 0.952 55.693 54.840 -0.165 0.000 0.747 231 L CB -0.593 41.386 42.059 -0.132 0.000 0.896 231 L HN 0.231 nan 8.230 nan 0.000 0.432 232 A N -0.021 122.740 122.820 -0.099 0.000 1.902 232 A HA -0.144 4.177 4.320 0.002 0.000 0.217 232 A C 2.523 180.133 177.584 0.042 0.000 1.181 232 A CA 1.637 53.614 52.037 -0.099 0.000 0.623 232 A CB -0.666 18.151 19.000 -0.305 0.000 0.818 232 A HN 0.394 nan 8.150 nan 0.000 0.443 233 A N -0.672 122.202 122.820 0.091 0.000 1.933 233 A HA -0.193 4.128 4.320 0.002 0.000 0.218 233 A C 2.101 179.581 177.584 -0.173 0.000 1.175 233 A CA 1.652 53.599 52.037 -0.150 0.000 0.628 233 A CB -0.500 17.977 19.000 -0.871 0.000 0.814 233 A HN 0.664 nan 8.150 nan 0.000 0.444 234 Q N -1.356 118.361 119.800 -0.139 0.000 2.123 234 Q HA -0.206 4.135 4.340 0.002 0.000 0.199 234 Q C 2.280 178.242 176.000 -0.064 0.000 0.966 234 Q CA 1.592 57.331 55.803 -0.105 0.000 0.845 234 Q CB -0.139 28.526 28.738 -0.123 0.000 0.907 234 Q HN 0.752 nan 8.270 nan 0.000 0.439 235 Q N 0.202 119.970 119.800 -0.053 0.000 2.083 235 Q HA -0.097 4.245 4.340 0.002 0.000 0.198 235 Q C 1.838 177.828 176.000 -0.017 0.000 0.969 235 Q CA 1.870 57.653 55.803 -0.034 0.000 0.838 235 Q CB -0.193 28.522 28.738 -0.038 0.000 0.900 235 Q HN 0.224 nan 8.270 nan 0.000 0.436 236 T N 0.461 115.016 114.554 0.002 0.000 2.746 236 T HA 0.011 4.362 4.350 0.002 0.000 0.267 236 T C 1.166 175.868 174.700 0.003 0.000 1.039 236 T CA 1.334 63.452 62.100 0.029 0.000 1.142 236 T CB -0.725 68.216 68.868 0.122 0.000 0.866 236 T HN 0.630 nan 8.240 nan 0.000 0.444 237 A N 1.654 124.459 122.820 -0.024 0.000 5.195 237 A HA -0.259 4.062 4.320 0.002 0.000 0.310 237 A C 0.826 178.397 177.584 -0.022 0.000 1.951 237 A CA 1.533 53.554 52.037 -0.028 0.000 0.714 237 A CB -1.556 17.435 19.000 -0.015 0.000 1.301 237 A HN 0.511 nan 8.150 nan 0.000 0.369 238 D N 0.192 120.585 120.400 -0.011 0.000 2.424 238 D HA 0.226 4.867 4.640 0.002 0.000 0.220 238 D C 1.244 177.543 176.300 -0.001 0.000 1.150 238 D CA 0.387 54.382 54.000 -0.008 0.000 0.831 238 D CB 0.234 41.031 40.800 -0.006 0.000 0.981 238 D HN 0.573 nan 8.370 nan 0.000 0.500 239 K N 0.770 121.173 120.400 0.005 0.000 2.097 239 K HA 0.087 4.408 4.320 0.002 0.000 0.206 239 K C 1.262 177.871 176.600 0.015 0.000 1.049 239 K CA 0.741 57.035 56.287 0.011 0.000 0.933 239 K CB 0.254 32.764 32.500 0.016 0.000 0.717 239 K HN 0.190 nan 8.250 nan 0.000 0.442 240 G N -0.459 108.353 108.800 0.021 0.000 2.347 240 G HA2 -0.100 3.861 3.960 0.002 0.000 0.477 240 G HA3 -0.100 3.861 3.960 0.002 0.000 0.477 240 G C -2.600 172.332 174.900 0.053 0.000 1.349 240 G CA -0.611 44.502 45.100 0.022 0.000 1.000 240 G HN -0.180 nan 8.290 nan 0.000 0.605 241 P HA -0.003 nan 4.420 nan 0.000 0.223 241 P C 1.812 179.176 177.300 0.106 0.000 1.151 241 P CA 1.893 65.043 63.100 0.083 0.000 0.787 241 P CB -0.088 31.630 31.700 0.030 0.000 0.788 242 G N 0.377 109.211 108.800 0.058 0.000 2.414 242 G HA2 -0.187 3.774 3.960 0.002 0.000 0.215 242 G HA3 -0.187 3.774 3.960 0.002 0.000 0.215 242 G C 1.795 176.724 174.900 0.049 0.000 1.188 242 G CA 0.736 45.859 45.100 0.038 0.000 0.783 242 G HN 0.211 nan 8.290 nan 0.000 0.537 243 S N 0.236 115.970 115.700 0.057 0.000 2.382 243 S HA -0.089 4.382 4.470 0.002 0.000 0.228 243 S C 1.870 176.508 174.600 0.063 0.000 1.027 243 S CA 1.027 59.255 58.200 0.047 0.000 0.991 243 S CB -0.333 62.892 63.200 0.042 0.000 0.823 243 S HN 0.397 nan 8.310 nan 0.000 0.469 244 F N 2.496 122.427 119.950 -0.031 0.000 2.134 244 F HA -0.123 4.406 4.527 0.002 0.000 0.299 244 F C 2.504 178.301 175.800 -0.005 0.000 1.097 244 F CA 1.756 59.733 58.000 -0.039 0.000 1.264 244 F CB -0.628 38.342 39.000 -0.051 0.000 1.001 244 F HN 0.191 nan 8.300 nan 0.000 0.479 245 Q N 0.347 120.129 119.800 -0.030 0.000 2.045 245 Q HA -0.227 4.115 4.340 0.002 0.000 0.206 245 Q C 2.133 178.108 176.000 -0.043 0.000 0.991 245 Q CA 2.301 58.066 55.803 -0.063 0.000 0.851 245 Q CB -0.265 28.455 28.738 -0.031 0.000 0.911 245 Q HN 0.414 nan 8.270 nan 0.000 0.418 246 I N 0.994 121.544 120.570 -0.034 0.000 2.315 246 I HA -0.187 3.984 4.170 0.002 0.000 0.248 246 I C 2.202 178.264 176.117 -0.092 0.000 1.117 246 I CA 1.263 62.548 61.300 -0.025 0.000 1.404 246 I CB -1.195 36.799 38.000 -0.011 0.000 1.071 246 I HN 0.289 nan 8.210 nan 0.000 0.419 247 E N 0.921 121.021 120.200 -0.165 0.000 2.150 247 E HA -0.182 4.169 4.350 0.002 0.000 0.193 247 E C 2.017 178.442 176.600 -0.293 0.000 0.985 247 E CA 0.628 56.906 56.400 -0.202 0.000 0.814 247 E CB -0.308 29.279 29.700 -0.188 0.000 0.752 247 E HN 0.289 nan 8.360 nan 0.000 0.466 248 L N 0.007 120.954 121.223 -0.461 0.000 2.046 248 L HA -0.090 4.251 4.340 0.002 0.000 0.208 248 L C 1.910 178.644 176.870 -0.227 0.000 1.077 248 L CA 1.544 56.124 54.840 -0.434 0.000 0.747 248 L CB -0.376 41.388 42.059 -0.491 0.000 0.896 248 L HN 0.204 nan 8.230 nan 0.000 0.432 249 L N -0.644 120.491 121.223 -0.146 0.000 2.056 249 L HA -0.194 4.147 4.340 0.002 0.000 0.207 249 L C 2.357 179.169 176.870 -0.098 0.000 1.078 249 L CA 1.072 55.842 54.840 -0.117 0.000 0.749 249 L CB -0.827 41.191 42.059 -0.068 0.000 0.901 249 L HN 0.346 nan 8.230 nan 0.000 0.433 250 N N 0.207 118.850 118.700 -0.095 0.000 2.043 250 N HA -0.166 4.576 4.740 0.002 0.000 0.193 250 N C 1.769 177.234 175.510 -0.076 0.000 1.037 250 N CA 1.193 54.198 53.050 -0.075 0.000 0.851 250 N CB -0.188 38.257 38.487 -0.071 0.000 1.027 250 N HN 0.157 nan 8.380 nan 0.000 0.422 251 K N 0.963 121.300 120.400 -0.104 0.000 2.211 251 K HA 0.037 4.358 4.320 0.002 0.000 0.203 251 K C 2.036 178.592 176.600 -0.073 0.000 1.050 251 K CA 0.269 56.501 56.287 -0.093 0.000 0.945 251 K CB -0.446 31.978 32.500 -0.127 0.000 0.732 251 K HN 0.287 nan 8.250 nan 0.000 0.451 252 L N 0.557 121.731 121.223 -0.082 0.000 2.275 252 L HA -0.114 4.228 4.340 0.002 0.000 0.215 252 L C 2.438 179.300 176.870 -0.013 0.000 1.119 252 L CA 0.838 55.656 54.840 -0.038 0.000 0.790 252 L CB -0.208 41.829 42.059 -0.036 0.000 0.919 252 L HN 0.124 nan 8.230 nan 0.000 0.443 253 S N -1.193 114.489 115.700 -0.029 0.000 2.468 253 S HA -0.085 4.386 4.470 0.002 0.000 0.226 253 S C 1.991 176.582 174.600 -0.014 0.000 1.051 253 S CA 1.033 59.221 58.200 -0.020 0.000 0.943 253 S CB 0.025 63.208 63.200 -0.028 0.000 0.810 253 S HN 0.543 nan 8.310 nan 0.000 0.509 254 T N -0.622 113.921 114.554 -0.018 0.000 3.067 254 T HA 0.247 4.598 4.350 0.002 0.000 0.257 254 T C 0.761 175.463 174.700 0.004 0.000 1.105 254 T CA 0.217 62.311 62.100 -0.010 0.000 1.104 254 T CB -0.538 68.321 68.868 -0.015 0.000 0.925 254 T HN 0.156 nan 8.240 nan 0.000 0.498 255 V N 4.216 124.133 119.914 0.005 0.000 2.617 255 V HA 0.347 4.468 4.120 0.002 0.000 0.304 255 V C 0.650 176.769 176.094 0.041 0.000 1.040 255 V CA 0.586 62.903 62.300 0.028 0.000 1.149 255 V CB 0.371 32.212 31.823 0.031 0.000 0.914 255 V HN 0.826 nan 8.190 nan 0.000 0.487 256 T N 2.051 116.638 114.554 0.055 0.000 2.948 256 T HA 0.415 4.767 4.350 0.002 0.000 0.285 256 T C 0.900 175.634 174.700 0.056 0.000 1.019 256 T CA -0.218 61.910 62.100 0.047 0.000 1.013 256 T CB 1.443 70.335 68.868 0.040 0.000 1.117 256 T HN 0.701 nan 8.240 nan 0.000 0.533 257 E N 0.048 120.270 120.200 0.037 0.000 2.118 257 E HA -0.228 4.123 4.350 0.002 0.000 0.195 257 E C 2.038 178.659 176.600 0.036 0.000 0.992 257 E CA 1.479 57.899 56.400 0.034 0.000 0.804 257 E CB -0.045 29.664 29.700 0.015 0.000 0.741 257 E HN 0.649 nan 8.360 nan 0.000 0.458 258 Q N 0.519 120.337 119.800 0.031 0.000 2.124 258 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 258 Q C 1.703 177.727 176.000 0.040 0.000 0.977 258 Q CA 1.362 57.177 55.803 0.019 0.000 0.850 258 Q CB 0.034 28.780 28.738 0.014 0.000 0.901 258 Q HN 0.256 nan 8.270 nan 0.000 0.429 259 D N -0.452 120.011 120.400 0.106 0.000 2.144 259 D HA -0.104 4.537 4.640 0.002 0.000 0.200 259 D C 1.872 178.319 176.300 0.245 0.000 0.978 259 D CA 0.994 55.137 54.000 0.238 0.000 0.833 259 D CB 0.021 40.966 40.800 0.241 0.000 0.961 259 D HN 0.096 nan 8.370 nan 0.000 0.470 260 V N 1.154 121.155 119.914 0.145 0.000 2.307 260 V HA -0.252 3.869 4.120 0.002 0.000 0.245 260 V C 2.546 178.684 176.094 0.074 0.000 1.045 260 V CA 1.572 63.945 62.300 0.123 0.000 1.024 260 V CB -0.563 31.313 31.823 0.089 0.000 0.651 260 V HN 0.152 nan 8.190 nan 0.000 0.449 261 Q N -0.349 119.467 119.800 0.026 0.000 2.096 261 Q HA -0.287 4.054 4.340 0.002 0.000 0.204 261 Q C 2.371 178.326 176.000 -0.076 0.000 0.982 261 Q CA 2.182 57.974 55.803 -0.018 0.000 0.850 261 Q CB -0.183 28.538 28.738 -0.028 0.000 0.901 261 Q HN 0.749 nan 8.270 nan 0.000 0.422 262 E N -0.651 119.456 120.200 -0.154 0.000 2.107 262 E HA -0.163 4.188 4.350 0.002 0.000 0.191 262 E C 1.088 177.392 176.600 -0.492 0.000 0.982 262 E CA 0.918 57.070 56.400 -0.413 0.000 0.809 262 E CB 0.101 29.407 29.700 -0.657 0.000 0.756 262 E HN 0.429 nan 8.360 nan 0.000 0.459 263 W N 0.438 121.749 121.300 0.017 0.000 2.993 263 W HA 0.435 5.096 4.660 0.002 0.000 0.290 263 W C 0.560 177.096 176.519 0.029 0.000 1.203 263 W CA -0.233 57.126 57.345 0.023 0.000 1.582 263 W CB 0.338 29.813 29.460 0.025 0.000 1.033 263 W HN -0.058 nan 8.180 nan 0.000 0.594 264 A N 1.250 124.197 122.820 0.211 0.000 2.524 264 A HA 0.358 4.679 4.320 0.002 0.000 0.250 264 A C 0.113 177.771 177.584 0.123 0.000 1.078 264 A CA 0.613 52.736 52.037 0.144 0.000 0.761 264 A CB -0.086 18.965 19.000 0.086 0.000 1.012 264 A HN 0.043 nan 8.150 nan 0.000 0.500 265 T N 4.412 119.054 114.554 0.146 0.000 2.947 265 T HA 0.495 4.846 4.350 0.002 0.000 0.337 265 T C -0.242 174.574 174.700 0.193 0.000 1.139 265 T CA 0.193 62.383 62.100 0.150 0.000 0.992 265 T CB -0.396 68.574 68.868 0.170 0.000 1.043 265 T HN 0.458 nan 8.240 nan 0.000 0.498 266 I N 2.888 123.549 120.570 0.152 0.000 2.406 266 I HA 0.419 4.590 4.170 0.002 0.000 0.290 266 I C 0.060 176.308 176.117 0.218 0.000 0.999 266 I CA -0.723 60.688 61.300 0.185 0.000 1.124 266 I CB 1.863 39.925 38.000 0.104 0.000 1.289 266 I HN 0.421 nan 8.210 nan 0.000 0.441 267 E N 5.717 126.086 120.200 0.281 0.000 2.218 267 E HA 0.370 4.721 4.350 0.002 0.000 0.263 267 E C -0.874 175.795 176.600 0.115 0.000 0.879 267 E CA -0.944 55.570 56.400 0.190 0.000 0.762 267 E CB 2.815 32.605 29.700 0.150 0.000 1.166 267 E HN 0.418 nan 8.360 nan 0.000 0.415 268 R N 2.517 122.965 120.500 -0.086 0.000 2.298 268 R HA 0.214 4.555 4.340 0.002 0.000 0.310 268 R C -0.620 175.530 176.300 -0.251 0.000 1.068 268 R CA -0.340 55.434 56.100 -0.543 0.000 0.957 268 R CB 0.641 30.620 30.300 -0.534 0.000 1.003 268 R HN 0.254 nan 8.270 nan 0.000 0.454 269 V N 4.693 124.467 119.914 -0.234 0.000 2.488 269 V HA 0.071 4.192 4.120 0.002 0.000 0.277 269 V C 0.509 176.552 176.094 -0.085 0.000 1.046 269 V CA -0.404 61.839 62.300 -0.096 0.000 0.986 269 V CB 1.121 32.916 31.823 -0.047 0.000 0.989 269 V HN 0.931 nan 8.190 nan 0.000 0.475 270 T N 2.777 117.302 114.554 -0.049 0.000 2.752 270 T HA 0.451 4.802 4.350 0.002 0.000 0.295 270 T C -0.415 174.270 174.700 -0.026 0.000 0.923 270 T CA -0.515 61.564 62.100 -0.034 0.000 1.112 270 T CB 0.767 69.623 68.868 -0.019 0.000 0.884 270 T HN 0.327 nan 8.240 nan 0.000 0.525 271 V N 3.771 123.669 119.914 -0.027 0.000 2.289 271 V HA 0.430 4.551 4.120 0.002 0.000 0.272 271 V C 0.511 176.591 176.094 -0.023 0.000 1.026 271 V CA -0.757 61.528 62.300 -0.025 0.000 0.807 271 V CB 0.710 32.513 31.823 -0.034 0.000 1.044 271 V HN 1.078 nan 8.190 nan 0.000 0.443 272 S N 0.000 115.690 115.700 -0.016 0.000 2.498 272 S HA 0.000 4.471 4.470 0.002 0.000 0.327 272 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 272 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517