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 3gtm_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDcFCEDHc DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 4 E N 0.058 120.259 120.200 0.001 0.000 2.941 4 E HA 0.277 4.631 4.350 0.008 0.000 0.180 4 E C 0.952 177.555 176.600 0.004 0.000 1.130 4 E CA 0.328 56.729 56.400 0.002 0.000 1.243 4 E CB 0.657 30.358 29.700 0.001 0.000 1.582 4 E HN 0.200 nan 8.360 nan 0.000 0.499 5 G N 1.555 110.358 108.800 0.005 0.000 3.137 5 G HA2 0.225 4.190 3.960 0.008 0.000 0.163 5 G HA3 0.225 4.190 3.960 0.008 0.000 0.163 5 G C -2.302 172.605 174.900 0.011 0.000 1.602 5 G CA -0.580 44.524 45.100 0.008 0.000 1.067 5 G HN -0.019 nan 8.290 nan 0.000 0.568 6 P HA 0.050 nan 4.420 nan 0.000 0.263 6 P C -0.516 176.798 177.300 0.022 0.000 1.162 6 P CA 0.936 64.051 63.100 0.025 0.000 0.758 6 P CB 0.390 32.106 31.700 0.027 0.000 0.773 7 Q N 0.528 120.345 119.800 0.029 0.000 2.484 7 Q HA 0.705 5.050 4.340 0.008 0.000 0.285 7 Q C -1.303 174.722 176.000 0.042 0.000 1.097 7 Q CA -0.965 54.853 55.803 0.024 0.000 0.802 7 Q CB 2.281 31.028 28.738 0.015 0.000 1.444 7 Q HN 0.123 nan 8.270 nan 0.000 0.429 8 V N 1.022 120.958 119.914 0.037 0.000 2.925 8 V HA 0.506 4.631 4.120 0.008 0.000 0.311 8 V C -0.885 175.240 176.094 0.052 0.000 1.104 8 V CA -0.765 61.575 62.300 0.067 0.000 0.954 8 V CB 2.212 34.053 31.823 0.030 0.000 1.022 8 V HN 0.646 nan 8.190 nan 0.000 0.427 9 K N 3.396 123.840 120.400 0.074 0.000 3.207 9 K HA 0.453 4.778 4.320 0.008 0.000 0.166 9 K C -0.546 176.100 176.600 0.077 0.000 1.079 9 K CA -0.407 55.915 56.287 0.058 0.000 0.818 9 K CB 0.976 33.503 32.500 0.045 0.000 0.967 9 K HN 0.623 nan 8.250 nan 0.000 0.594 10 I N 2.043 122.673 120.570 0.100 0.000 3.252 10 I HA -0.296 3.879 4.170 0.008 0.000 0.331 10 I C 1.611 177.777 176.117 0.082 0.000 1.237 10 I CA 0.812 62.184 61.300 0.120 0.000 1.436 10 I CB 0.084 38.130 38.000 0.076 0.000 1.338 10 I HN 0.366 nan 8.210 nan 0.000 0.512 11 R N 4.654 125.196 120.500 0.070 0.000 2.055 11 R HA 0.098 4.443 4.340 0.008 0.000 0.226 11 R C 0.139 176.480 176.300 0.068 0.000 1.135 11 R CA 0.970 57.105 56.100 0.058 0.000 0.959 11 R CB 0.161 30.465 30.300 0.006 0.000 0.854 11 R HN 0.648 nan 8.270 nan 0.000 0.431 12 E N -0.998 119.242 120.200 0.066 0.000 2.314 12 E HA 0.562 4.917 4.350 0.008 0.000 0.272 12 E C -1.693 174.944 176.600 0.063 0.000 0.884 12 E CA -0.647 55.789 56.400 0.061 0.000 0.753 12 E CB 2.430 32.164 29.700 0.056 0.000 1.213 12 E HN 0.202 nan 8.360 nan 0.000 0.432 13 A N 1.515 124.365 122.820 0.050 0.000 2.435 13 A HA 0.852 5.177 4.320 0.008 0.000 0.304 13 A C -0.702 176.903 177.584 0.035 0.000 1.064 13 A CA -0.480 51.584 52.037 0.045 0.000 0.727 13 A CB 1.599 20.620 19.000 0.034 0.000 1.284 13 A HN 0.625 nan 8.150 nan 0.000 0.415 14 S N 0.441 116.161 115.700 0.033 0.000 2.727 14 S HA 0.445 4.920 4.470 0.008 0.000 0.278 14 S C 0.357 174.971 174.600 0.023 0.000 1.186 14 S CA -0.419 57.797 58.200 0.026 0.000 0.836 14 S CB 1.036 64.252 63.200 0.027 0.000 1.186 14 S HN 0.647 nan 8.310 nan 0.000 0.499 15 K N 0.015 120.427 120.400 0.019 0.000 2.504 15 K HA 0.025 4.349 4.320 0.008 0.000 0.195 15 K C -0.431 176.181 176.600 0.020 0.000 1.036 15 K CA 1.383 57.679 56.287 0.016 0.000 0.984 15 K CB -0.338 32.169 32.500 0.011 0.000 0.788 15 K HN 0.617 nan 8.250 nan 0.000 0.488 16 D N -1.258 119.157 120.400 0.025 0.000 2.510 16 D HA 0.118 4.763 4.640 0.008 0.000 0.234 16 D C -0.527 175.798 176.300 0.041 0.000 1.178 16 D CA -0.231 53.787 54.000 0.030 0.000 0.816 16 D CB 0.565 41.381 40.800 0.026 0.000 1.143 16 D HN -0.040 nan 8.370 nan 0.000 0.526 17 N N 0.439 119.166 118.700 0.045 0.000 2.229 17 N HA 0.493 5.238 4.740 0.008 0.000 0.298 17 N C -1.422 174.133 175.510 0.075 0.000 1.114 17 N CA -0.447 52.640 53.050 0.061 0.000 0.776 17 N CB 3.357 41.876 38.487 0.054 0.000 1.501 17 N HN -0.274 nan 8.380 nan 0.000 0.474 18 V N 0.444 120.427 119.914 0.115 0.000 2.516 18 V HA 0.171 4.296 4.120 0.008 0.000 0.271 18 V C -0.725 175.525 176.094 0.260 0.000 0.992 18 V CA -0.841 61.555 62.300 0.160 0.000 0.857 18 V CB 1.327 33.233 31.823 0.139 0.000 1.047 18 V HN 0.534 nan 8.190 nan 0.000 0.455 19 D N 5.192 125.691 120.400 0.164 0.000 2.393 19 D HA 0.436 5.081 4.640 0.008 0.000 0.232 19 D C -0.421 175.953 176.300 0.123 0.000 1.192 19 D CA -0.017 54.039 54.000 0.092 0.000 0.882 19 D CB 0.348 41.166 40.800 0.031 0.000 1.038 19 D HN 0.472 nan 8.370 nan 0.000 0.499 20 F N 1.677 121.610 119.950 -0.029 0.000 2.579 20 F HA 0.649 5.181 4.527 0.008 0.000 0.324 20 F C -0.702 175.047 175.800 -0.085 0.000 1.058 20 F CA -1.374 56.597 58.000 -0.049 0.000 0.944 20 F CB 1.013 39.995 39.000 -0.030 0.000 1.245 20 F HN -0.036 nan 8.300 nan 0.000 0.477 21 I N 3.404 123.968 120.570 -0.011 0.000 2.339 21 I HA 0.363 4.538 4.170 0.008 0.000 0.290 21 I C -1.132 174.972 176.117 -0.022 0.000 0.994 21 I CA -0.685 60.502 61.300 -0.187 0.000 1.191 21 I CB 1.808 39.672 38.000 -0.226 0.000 1.343 21 I HN 0.627 nan 8.210 nan 0.000 0.458 22 L N 7.918 129.099 121.223 -0.070 0.000 2.318 22 L HA 0.497 4.841 4.340 0.008 0.000 0.277 22 L C -0.140 176.758 176.870 0.047 0.000 1.008 22 L CA 0.146 55.040 54.840 0.090 0.000 0.846 22 L CB 0.727 42.909 42.059 0.204 0.000 1.220 22 L HN 0.716 nan 8.230 nan 0.000 0.423 23 S N 2.322 118.036 115.700 0.023 0.000 2.677 23 S HA 0.528 5.003 4.470 0.008 0.000 0.304 23 S C -0.012 174.606 174.600 0.031 0.000 1.108 23 S CA -0.832 57.368 58.200 0.000 0.000 0.944 23 S CB 1.523 64.682 63.200 -0.069 0.000 1.127 23 S HN 0.704 nan 8.310 nan 0.000 0.511 24 N N -0.187 118.525 118.700 0.020 0.000 2.699 24 N HA -0.147 4.598 4.740 0.008 0.000 0.257 24 N C -0.592 174.951 175.510 0.054 0.000 1.077 24 N CA 0.933 53.999 53.050 0.027 0.000 0.702 24 N CB -1.579 36.916 38.487 0.014 0.000 0.886 24 N HN 1.295 nan 8.380 nan 0.000 0.549 25 V N -2.260 117.713 119.914 0.097 0.000 3.216 25 V HA 0.650 4.775 4.120 0.008 0.000 0.302 25 V C -0.101 176.086 176.094 0.154 0.000 1.286 25 V CA -1.189 61.176 62.300 0.109 0.000 1.048 25 V CB 1.907 33.797 31.823 0.112 0.000 1.081 25 V HN 0.107 nan 8.190 nan 0.000 0.442 26 D N 0.760 121.216 120.400 0.094 0.000 2.358 26 D HA 0.434 5.079 4.640 0.008 0.000 0.244 26 D C 0.920 177.280 176.300 0.100 0.000 1.163 26 D CA -0.139 53.920 54.000 0.099 0.000 0.945 26 D CB 1.164 41.992 40.800 0.046 0.000 1.152 26 D HN 0.728 nan 8.370 nan 0.000 0.451 27 L N 1.437 122.742 121.223 0.136 0.000 1.955 27 L HA -0.162 4.183 4.340 0.008 0.000 0.213 27 L C 2.060 178.887 176.870 -0.071 0.000 1.072 27 L CA 2.305 57.176 54.840 0.053 0.000 0.755 27 L CB -0.898 41.238 42.059 0.128 0.000 0.888 27 L HN 0.495 nan 8.230 nan 0.000 0.432 28 A N -0.600 122.213 122.820 -0.011 0.000 2.038 28 A HA -0.374 3.951 4.320 0.008 0.000 0.224 28 A C 2.347 179.902 177.584 -0.048 0.000 1.190 28 A CA 2.881 54.904 52.037 -0.024 0.000 0.668 28 A CB -0.889 18.109 19.000 -0.003 0.000 0.820 28 A HN 0.745 nan 8.150 nan 0.000 0.474 29 M N -1.306 118.257 119.600 -0.061 0.000 2.142 29 M HA 0.160 4.644 4.480 0.008 0.000 0.256 29 M C 2.394 178.637 176.300 -0.096 0.000 1.098 29 M CA 1.413 56.677 55.300 -0.059 0.000 1.151 29 M CB -0.262 32.316 32.600 -0.036 0.000 1.299 29 M HN 0.370 nan 8.290 nan 0.000 0.431 30 A N 0.966 123.662 122.820 -0.207 0.000 1.929 30 A HA -0.332 3.993 4.320 0.008 0.000 0.221 30 A C 1.752 179.315 177.584 -0.035 0.000 1.211 30 A CA 2.756 54.649 52.037 -0.240 0.000 0.657 30 A CB -1.743 16.723 19.000 -0.891 0.000 0.827 30 A HN 0.797 nan 8.150 nan 0.000 0.462 31 N N -0.433 118.208 118.700 -0.099 0.000 2.028 31 N HA -0.132 4.613 4.740 0.008 0.000 0.194 31 N C 1.758 177.204 175.510 -0.107 0.000 1.050 31 N CA 2.259 55.211 53.050 -0.164 0.000 0.848 31 N CB -0.440 37.941 38.487 -0.178 0.000 1.038 31 N HN 0.304 nan 8.380 nan 0.000 0.423 32 S N -0.225 115.431 115.700 -0.074 0.000 2.420 32 S HA -0.122 4.353 4.470 0.008 0.000 0.237 32 S C 1.613 176.197 174.600 -0.026 0.000 1.023 32 S CA 0.898 59.070 58.200 -0.047 0.000 0.991 32 S CB -0.452 62.727 63.200 -0.034 0.000 0.792 32 S HN 0.391 nan 8.310 nan 0.000 0.488 33 L N 2.045 123.260 121.223 -0.014 0.000 2.179 33 L HA 0.110 4.455 4.340 0.008 0.000 0.208 33 L C 2.247 179.141 176.870 0.040 0.000 1.096 33 L CA 1.509 56.360 54.840 0.019 0.000 0.779 33 L CB -0.691 41.389 42.059 0.036 0.000 0.922 33 L HN 0.189 nan 8.230 nan 0.000 0.443 34 R N -0.314 120.207 120.500 0.034 0.000 2.066 34 R HA -0.135 4.210 4.340 0.008 0.000 0.232 34 R C 2.286 178.583 176.300 -0.004 0.000 1.131 34 R CA 1.379 57.499 56.100 0.033 0.000 0.955 34 R CB -0.222 30.063 30.300 -0.026 0.000 0.851 34 R HN 0.340 nan 8.270 nan 0.000 0.432 35 R N 0.220 120.697 120.500 -0.039 0.000 2.094 35 R HA -0.123 4.222 4.340 0.008 0.000 0.239 35 R C 2.403 178.699 176.300 -0.005 0.000 1.137 35 R CA 1.815 57.895 56.100 -0.033 0.000 0.943 35 R CB -0.767 29.507 30.300 -0.043 0.000 0.850 35 R HN 0.103 nan 8.270 nan 0.000 0.433 36 V N 1.567 121.481 119.914 0.001 0.000 2.295 36 V HA -0.242 3.882 4.120 0.008 0.000 0.246 36 V C 2.436 178.545 176.094 0.024 0.000 1.049 36 V CA 1.765 64.071 62.300 0.011 0.000 1.024 36 V CB -0.396 31.432 31.823 0.008 0.000 0.648 36 V HN 0.334 nan 8.190 nan 0.000 0.447 37 M N -1.140 118.479 119.600 0.033 0.000 2.260 37 M HA -0.232 4.252 4.480 0.008 0.000 0.261 37 M C 2.005 178.334 176.300 0.048 0.000 1.066 37 M CA 1.929 57.257 55.300 0.047 0.000 1.082 37 M CB -0.379 32.264 32.600 0.072 0.000 1.388 37 M HN 0.331 nan 8.290 nan 0.000 0.419 38 I N -1.046 119.547 120.570 0.038 0.000 2.296 38 I HA -0.113 4.062 4.170 0.008 0.000 0.242 38 I C 1.350 177.495 176.117 0.046 0.000 1.087 38 I CA 0.956 62.279 61.300 0.038 0.000 1.393 38 I CB 0.011 38.023 38.000 0.020 0.000 1.093 38 I HN 0.168 nan 8.210 nan 0.000 0.421 39 A N -0.311 122.532 122.820 0.040 0.000 2.663 39 A HA 0.345 4.670 4.320 0.008 0.000 0.273 39 A C 0.579 178.191 177.584 0.047 0.000 0.932 39 A CA -0.338 51.730 52.037 0.052 0.000 1.055 39 A CB -0.010 19.015 19.000 0.042 0.000 1.206 39 A HN 0.320 nan 8.150 nan 0.000 0.485 40 E N -0.546 119.679 120.200 0.041 0.000 2.641 40 E HA 0.178 4.533 4.350 0.008 0.000 0.201 40 E C -0.216 176.403 176.600 0.031 0.000 0.921 40 E CA -0.205 56.213 56.400 0.030 0.000 1.551 40 E CB 0.356 30.066 29.700 0.016 0.000 1.640 40 E HN 0.588 nan 8.360 nan 0.000 0.906 41 I N 5.179 125.770 120.570 0.034 0.000 2.742 41 I HA 0.019 4.194 4.170 0.008 0.000 0.287 41 I C -2.254 173.880 176.117 0.028 0.000 1.186 41 I CA -1.317 60.001 61.300 0.029 0.000 1.417 41 I CB -0.171 37.849 38.000 0.032 0.000 1.377 41 I HN -0.230 nan 8.210 nan 0.000 0.556 42 P HA 0.289 nan 4.420 nan 0.000 0.279 42 P C -0.676 176.602 177.300 -0.036 0.000 1.239 42 P CA -0.157 62.918 63.100 -0.041 0.000 0.789 42 P CB 1.087 32.742 31.700 -0.075 0.000 0.933 43 T N 1.539 116.066 114.554 -0.046 0.000 2.812 43 T HA 0.541 4.896 4.350 0.008 0.000 0.294 43 T C -1.129 173.606 174.700 0.060 0.000 1.159 43 T CA -0.532 61.598 62.100 0.049 0.000 1.008 43 T CB 0.991 69.965 68.868 0.177 0.000 1.289 43 T HN 0.246 nan 8.240 nan 0.000 0.514 44 L N 1.662 122.966 121.223 0.135 0.000 2.319 44 L HA 0.839 5.183 4.340 0.008 0.000 0.281 44 L C -0.589 176.425 176.870 0.240 0.000 1.005 44 L CA -0.239 54.701 54.840 0.167 0.000 0.828 44 L CB 0.429 42.518 42.059 0.050 0.000 1.227 44 L HN 0.878 nan 8.230 nan 0.000 0.415 45 A N 5.065 128.115 122.820 0.383 0.000 2.486 45 A HA 0.700 5.025 4.320 0.008 0.000 0.289 45 A C -0.718 176.886 177.584 0.034 0.000 1.176 45 A CA -0.808 51.275 52.037 0.078 0.000 0.757 45 A CB 1.092 19.941 19.000 -0.251 0.000 1.337 45 A HN 0.634 nan 8.150 nan 0.000 0.423 46 I N 1.182 121.688 120.570 -0.106 0.000 2.436 46 I HA 0.102 4.277 4.170 0.008 0.000 0.289 46 I C 0.105 176.132 176.117 -0.151 0.000 1.083 46 I CA 0.443 61.684 61.300 -0.098 0.000 1.372 46 I CB 0.660 38.593 38.000 -0.113 0.000 1.408 46 I HN 0.756 nan 8.210 nan 0.000 0.516 47 D N 3.472 123.845 120.400 -0.046 0.000 2.433 47 D HA 0.056 4.700 4.640 0.008 0.000 0.211 47 D C 0.080 176.359 176.300 -0.034 0.000 1.114 47 D CA 0.338 54.320 54.000 -0.029 0.000 0.837 47 D CB 0.646 41.561 40.800 0.192 0.000 0.984 47 D HN 0.393 nan 8.370 nan 0.000 0.505 48 S N -0.147 115.521 115.700 -0.054 0.000 2.649 48 S HA 0.495 4.970 4.470 0.008 0.000 0.274 48 S C -1.606 172.955 174.600 -0.064 0.000 1.176 48 S CA -0.605 57.561 58.200 -0.056 0.000 0.988 48 S CB 1.071 64.233 63.200 -0.065 0.000 1.071 48 S HN -0.157 nan 8.310 nan 0.000 0.478 49 V N 4.865 124.750 119.914 -0.050 0.000 2.378 49 V HA 0.474 4.599 4.120 0.008 0.000 0.288 49 V C 0.023 176.102 176.094 -0.025 0.000 1.016 49 V CA -0.643 61.634 62.300 -0.039 0.000 0.840 49 V CB 1.301 33.105 31.823 -0.032 0.000 0.994 49 V HN 0.898 nan 8.190 nan 0.000 0.431 50 E N 4.677 124.862 120.200 -0.026 0.000 2.146 50 E HA 0.501 4.855 4.350 0.008 0.000 0.282 50 E C -1.142 175.456 176.600 -0.004 0.000 0.989 50 E CA -0.487 55.905 56.400 -0.013 0.000 0.799 50 E CB 1.561 31.252 29.700 -0.015 0.000 1.088 50 E HN 0.482 nan 8.360 nan 0.000 0.397 51 V N 5.426 125.342 119.914 0.003 0.000 2.364 51 V HA 0.116 4.240 4.120 0.008 0.000 0.272 51 V C 0.994 177.095 176.094 0.010 0.000 1.036 51 V CA -0.290 62.015 62.300 0.009 0.000 0.880 51 V CB 1.113 32.944 31.823 0.013 0.000 0.991 51 V HN 0.916 nan 8.190 nan 0.000 0.460 52 E N 3.356 123.563 120.200 0.012 0.000 2.079 52 E HA 0.055 4.410 4.350 0.008 0.000 0.191 52 E C -0.008 176.602 176.600 0.016 0.000 0.961 52 E CA 0.898 57.306 56.400 0.013 0.000 0.823 52 E CB 0.607 30.314 29.700 0.013 0.000 0.789 52 E HN 0.748 nan 8.360 nan 0.000 0.459 53 T N 0.587 115.153 114.554 0.021 0.000 3.032 53 T HA 0.299 4.654 4.350 0.008 0.000 0.312 53 T C -1.221 173.495 174.700 0.026 0.000 1.078 53 T CA -0.919 61.196 62.100 0.025 0.000 1.028 53 T CB 1.492 70.380 68.868 0.034 0.000 1.091 53 T HN -0.002 nan 8.240 nan 0.000 0.457 54 N N 1.360 120.073 118.700 0.021 0.000 2.549 54 N HA 0.302 5.047 4.740 0.008 0.000 0.281 54 N C -0.098 175.415 175.510 0.005 0.000 1.084 54 N CA -0.590 52.468 53.050 0.013 0.000 0.862 54 N CB 1.410 39.904 38.487 0.012 0.000 1.333 54 N HN 0.590 nan 8.380 nan 0.000 0.523 55 T N -0.416 114.138 114.554 -0.000 0.000 3.134 55 T HA 0.105 4.460 4.350 0.008 0.000 0.260 55 T C 0.943 175.621 174.700 -0.038 0.000 1.027 55 T CA -0.143 61.948 62.100 -0.014 0.000 0.913 55 T CB -0.194 68.670 68.868 -0.007 0.000 1.046 55 T HN 0.603 nan 8.240 nan 0.000 0.553 56 T N 0.104 114.634 114.554 -0.040 0.000 2.788 56 T HA 0.347 4.701 4.350 0.008 0.000 0.280 56 T C 1.848 176.507 174.700 -0.069 0.000 0.984 56 T CA -0.255 61.810 62.100 -0.059 0.000 0.972 56 T CB 0.993 69.828 68.868 -0.055 0.000 1.039 56 T HN 0.018 nan 8.240 nan 0.000 0.530 57 V N -1.405 118.456 119.914 -0.089 0.000 2.719 57 V HA 0.176 4.301 4.120 0.008 0.000 0.252 57 V C 1.090 177.094 176.094 -0.149 0.000 1.065 57 V CA 0.254 62.489 62.300 -0.107 0.000 1.086 57 V CB -1.211 30.544 31.823 -0.113 0.000 0.700 57 V HN 0.593 nan 8.190 nan 0.000 0.467 58 L N 1.712 122.833 121.223 -0.170 0.000 2.426 58 L HA 0.554 4.899 4.340 0.008 0.000 0.271 58 L C 0.884 177.686 176.870 -0.114 0.000 1.169 58 L CA 0.445 55.137 54.840 -0.247 0.000 0.836 58 L CB 0.381 42.316 42.059 -0.207 0.000 1.112 58 L HN 0.395 nan 8.230 nan 0.000 0.465 59 A N 3.032 125.795 122.820 -0.095 0.000 2.327 59 A HA 0.178 4.502 4.320 0.008 0.000 0.255 59 A C 1.069 178.705 177.584 0.086 0.000 1.099 59 A CA -0.290 51.758 52.037 0.017 0.000 0.801 59 A CB 0.132 19.164 19.000 0.053 0.000 1.062 59 A HN 0.812 nan 8.150 nan 0.000 0.496 60 D N 0.434 120.875 120.400 0.068 0.000 2.077 60 D HA -0.169 4.475 4.640 0.008 0.000 0.193 60 D C 1.932 178.290 176.300 0.096 0.000 0.989 60 D CA 1.839 55.879 54.000 0.067 0.000 0.831 60 D CB -0.318 40.506 40.800 0.041 0.000 0.979 60 D HN 0.798 nan 8.370 nan 0.000 0.449 61 E N 0.685 120.941 120.200 0.093 0.000 2.204 61 E HA -0.187 4.167 4.350 0.008 0.000 0.195 61 E C 2.212 178.889 176.600 0.129 0.000 0.990 61 E CA 0.418 56.868 56.400 0.084 0.000 0.821 61 E CB -0.893 28.837 29.700 0.050 0.000 0.750 61 E HN 0.345 nan 8.360 nan 0.000 0.477 62 F N 1.750 121.717 119.950 0.029 0.000 2.069 62 F HA -0.166 4.365 4.527 0.007 0.000 0.298 62 F C 2.299 178.149 175.800 0.083 0.000 1.113 62 F CA 1.801 59.831 58.000 0.052 0.000 1.214 62 F CB -0.072 38.942 39.000 0.024 0.000 0.978 62 F HN -0.108 nan 8.300 nan 0.000 0.474 63 I N -0.118 120.650 120.570 0.330 0.000 2.202 63 I HA -0.274 3.901 4.170 0.008 0.000 0.242 63 I C 2.714 178.870 176.117 0.065 0.000 1.091 63 I CA 1.066 62.480 61.300 0.191 0.000 1.368 63 I CB -0.969 37.112 38.000 0.135 0.000 1.058 63 I HN 0.215 nan 8.210 nan 0.000 0.410 64 A N 0.566 123.419 122.820 0.056 0.000 1.927 64 A HA -0.366 3.959 4.320 0.008 0.000 0.220 64 A C 2.206 179.770 177.584 -0.033 0.000 1.185 64 A CA 2.625 54.665 52.037 0.005 0.000 0.639 64 A CB -1.233 17.774 19.000 0.013 0.000 0.820 64 A HN 0.639 nan 8.150 nan 0.000 0.451 65 H N -0.502 118.503 119.070 -0.109 0.000 2.353 65 H HA -0.037 4.524 4.556 0.007 0.000 0.300 65 H C 2.151 177.373 175.328 -0.175 0.000 1.090 65 H CA 2.046 57.995 56.048 -0.166 0.000 1.327 65 H CB -0.120 29.517 29.762 -0.208 0.000 1.383 65 H HN 0.475 nan 8.280 nan 0.000 0.508 66 R N -0.191 120.113 120.500 -0.326 0.000 2.115 66 R HA 0.012 4.357 4.340 0.008 0.000 0.226 66 R C 2.500 178.660 176.300 -0.233 0.000 1.100 66 R CA 1.153 57.051 56.100 -0.337 0.000 0.980 66 R CB -0.097 30.129 30.300 -0.123 0.000 0.875 66 R HN 0.336 nan 8.270 nan 0.000 0.445 67 L N -0.221 120.908 121.223 -0.156 0.000 2.046 67 L HA -0.085 4.260 4.340 0.008 0.000 0.208 67 L C 2.563 179.330 176.870 -0.172 0.000 1.077 67 L CA 1.424 56.192 54.840 -0.120 0.000 0.747 67 L CB -0.839 41.174 42.059 -0.077 0.000 0.896 67 L HN 0.342 nan 8.230 nan 0.000 0.432 68 G N 0.064 108.718 108.800 -0.244 0.000 2.450 68 G HA2 -0.231 3.734 3.960 0.008 0.000 0.220 68 G HA3 -0.231 3.734 3.960 0.008 0.000 0.220 68 G C 1.542 176.243 174.900 -0.332 0.000 1.130 68 G CA 0.536 45.446 45.100 -0.316 0.000 0.760 68 G HN 0.200 nan 8.290 nan 0.000 0.557 69 L N 0.528 121.560 121.223 -0.318 0.000 2.395 69 L HA 0.276 4.621 4.340 0.008 0.000 0.218 69 L C 1.188 177.967 176.870 -0.151 0.000 1.130 69 L CA 0.114 54.805 54.840 -0.247 0.000 0.826 69 L CB -0.055 41.846 42.059 -0.262 0.000 0.941 69 L HN 0.136 nan 8.230 nan 0.000 0.451 70 I N 2.442 122.934 120.570 -0.129 0.000 2.598 70 I HA 0.037 4.212 4.170 0.008 0.000 0.284 70 I C -1.723 174.366 176.117 -0.047 0.000 1.140 70 I CA -1.597 59.662 61.300 -0.069 0.000 1.420 70 I CB 0.059 38.031 38.000 -0.047 0.000 1.387 70 I HN -0.029 nan 8.210 nan 0.000 0.553 71 P HA 0.187 nan 4.420 nan 0.000 0.267 71 P C -0.906 176.403 177.300 0.014 0.000 1.209 71 P CA 0.182 63.283 63.100 0.001 0.000 0.763 71 P CB 0.748 32.453 31.700 0.009 0.000 0.816 72 L N 1.761 122.999 121.223 0.025 0.000 2.323 72 L HA 0.442 4.787 4.340 0.008 0.000 0.265 72 L C 0.621 177.520 176.870 0.048 0.000 1.012 72 L CA -1.287 53.574 54.840 0.035 0.000 0.820 72 L CB 1.376 43.449 42.059 0.023 0.000 1.334 72 L HN 0.228 nan 8.230 nan 0.000 0.427 73 Q N 0.539 120.378 119.800 0.064 0.000 2.392 73 Q HA 0.265 4.610 4.340 0.008 0.000 0.262 73 Q C -0.154 175.874 176.000 0.047 0.000 1.003 73 Q CA 0.541 56.386 55.803 0.070 0.000 0.888 73 Q CB 0.912 29.724 28.738 0.125 0.000 1.260 73 Q HN 0.640 nan 8.270 nan 0.000 0.435 74 S N 2.212 117.935 115.700 0.038 0.000 3.041 74 S HA 0.085 4.559 4.470 0.008 0.000 0.244 74 S C 0.734 175.341 174.600 0.012 0.000 0.837 74 S CA -0.533 57.679 58.200 0.020 0.000 1.206 74 S CB -0.097 63.117 63.200 0.024 0.000 1.218 74 S HN 0.675 nan 8.310 nan 0.000 0.591 75 M N 2.077 121.690 119.600 0.021 0.000 2.346 75 M HA -0.029 4.456 4.480 0.008 0.000 0.263 75 M C -0.046 176.257 176.300 0.005 0.000 1.064 75 M CA 1.611 56.920 55.300 0.015 0.000 1.083 75 M CB -0.497 32.116 32.600 0.021 0.000 1.399 75 M HN 0.290 nan 8.290 nan 0.000 0.435 76 D N -0.512 119.890 120.400 0.002 0.000 2.501 76 D HA 0.090 4.735 4.640 0.008 0.000 0.224 76 D C 1.482 177.766 176.300 -0.027 0.000 1.202 76 D CA -0.157 53.839 54.000 -0.008 0.000 0.829 76 D CB 0.511 41.311 40.800 -0.000 0.000 1.023 76 D HN 0.229 nan 8.370 nan 0.000 0.499 77 I N 1.416 121.965 120.570 -0.035 0.000 2.597 77 I HA -0.234 3.941 4.170 0.008 0.000 0.262 77 I C 1.663 177.723 176.117 -0.095 0.000 1.194 77 I CA 1.479 62.737 61.300 -0.070 0.000 1.437 77 I CB -0.103 37.853 38.000 -0.074 0.000 1.096 77 I HN 0.099 nan 8.210 nan 0.000 0.451 78 E N 0.108 120.270 120.200 -0.064 0.000 2.347 78 E HA -0.152 4.203 4.350 0.008 0.000 0.196 78 E C 0.975 177.544 176.600 -0.053 0.000 1.008 78 E CA 0.349 56.713 56.400 -0.059 0.000 0.852 78 E CB 0.066 29.746 29.700 -0.033 0.000 0.783 78 E HN 0.665 nan 8.360 nan 0.000 0.505 79 Q N 0.713 120.484 119.800 -0.047 0.000 2.465 79 Q HA 0.276 4.620 4.340 0.008 0.000 0.361 79 Q C -0.441 175.532 176.000 -0.044 0.000 0.957 79 Q CA -0.140 55.643 55.803 -0.034 0.000 1.065 79 Q CB 0.104 28.831 28.738 -0.018 0.000 1.274 79 Q HN 0.026 nan 8.270 nan 0.000 0.421 80 L N 0.290 121.467 121.223 -0.077 0.000 2.595 80 L HA 0.354 4.699 4.340 0.008 0.000 0.259 80 L C -0.797 175.986 176.870 -0.145 0.000 1.033 80 L CA -0.123 54.661 54.840 -0.093 0.000 0.901 80 L CB 1.629 43.623 42.059 -0.107 0.000 1.151 80 L HN 0.151 nan 8.230 nan 0.000 0.453 81 E N 2.239 122.391 120.200 -0.080 0.000 2.459 81 E HA -0.002 4.353 4.350 0.008 0.000 0.264 81 E C -0.910 175.631 176.600 -0.099 0.000 1.055 81 E CA 0.273 56.639 56.400 -0.056 0.000 0.957 81 E CB 0.472 30.179 29.700 0.012 0.000 0.952 81 E HN 0.414 nan 8.360 nan 0.000 0.448 82 Y N 1.207 121.458 120.300 -0.081 0.000 2.610 82 Y HA -0.108 4.446 4.550 0.007 0.000 0.332 82 Y C 1.748 177.596 175.900 -0.086 0.000 1.201 82 Y CA 0.350 58.390 58.100 -0.100 0.000 1.465 82 Y CB 0.596 38.982 38.460 -0.122 0.000 1.283 82 Y HN 0.539 nan 8.280 nan 0.000 0.563 83 S N 2.145 117.885 115.700 0.067 0.000 2.400 83 S HA -0.279 4.195 4.470 0.008 0.000 0.234 83 S C 1.850 176.458 174.600 0.013 0.000 1.049 83 S CA 1.891 60.118 58.200 0.044 0.000 1.039 83 S CB -0.274 62.965 63.200 0.064 0.000 0.856 83 S HN 0.729 nan 8.310 nan 0.000 0.465 84 R N 0.231 120.743 120.500 0.019 0.000 2.369 84 R HA 0.081 4.425 4.340 0.008 0.000 0.200 84 R C 0.261 176.494 176.300 -0.112 0.000 1.046 84 R CA 1.020 57.095 56.100 -0.042 0.000 1.057 84 R CB -0.130 30.137 30.300 -0.054 0.000 0.888 84 R HN 0.274 nan 8.270 nan 0.000 0.474 85 D N 0.193 120.522 120.400 -0.118 0.000 2.932 85 D HA 0.001 4.645 4.640 0.008 0.000 0.294 85 D C 0.106 176.165 176.300 -0.403 0.000 1.119 85 D CA -0.076 53.773 54.000 -0.252 0.000 0.980 85 D CB -0.421 40.316 40.800 -0.105 0.000 1.361 85 D HN 0.163 nan 8.370 nan 0.000 0.466 86 c N 2.611 121.105 118.600 -0.176 0.000 2.298 86 c HA -0.106 4.469 4.570 0.008 0.000 0.395 86 c C 1.526 175.546 174.090 -0.116 0.000 1.526 86 c CA -0.163 56.113 56.329 -0.088 0.000 1.458 86 c CB -1.815 40.690 42.510 -0.009 0.000 2.506 86 c HN 0.170 nan 8.230 nan 0.000 0.604 87 F N 4.672 124.624 119.950 0.004 0.000 2.754 87 F HA 0.069 4.600 4.527 0.006 0.000 0.298 87 F C 1.917 177.712 175.800 -0.008 0.000 1.234 87 F CA 0.338 58.338 58.000 -0.001 0.000 1.460 87 F CB -0.906 38.093 39.000 -0.002 0.000 1.120 87 F HN 0.848 nan 8.300 nan 0.000 0.592 88 C N -1.066 118.288 119.300 0.089 0.000 2.396 88 C HA 0.335 4.800 4.460 0.008 0.000 0.359 88 C C 0.764 175.761 174.990 0.012 0.000 1.307 88 C CA -1.090 57.951 59.018 0.039 0.000 2.392 88 C CB 0.766 28.501 27.740 -0.009 0.000 2.245 88 C HN 0.443 nan 8.230 nan 0.000 0.615 89 E N 1.553 121.752 120.200 -0.003 0.000 1.791 89 E HA 0.172 4.526 4.350 0.008 0.000 0.263 89 E C -0.539 176.051 176.600 -0.016 0.000 1.213 89 E CA 0.484 56.883 56.400 -0.002 0.000 0.991 89 E CB -0.415 29.285 29.700 0.000 0.000 1.068 89 E HN 0.831 nan 8.360 nan 0.000 0.417 90 D N 3.787 124.192 120.400 0.007 0.000 7.535 90 D HA -0.282 4.363 4.640 0.008 0.000 0.259 90 D C -0.774 175.534 176.300 0.014 0.000 2.071 90 D CA 1.809 55.843 54.000 0.057 0.000 1.897 90 D CB -0.811 40.057 40.800 0.113 0.000 0.821 90 D HN 0.940 nan 8.370 nan 0.000 0.521 91 H N 1.223 120.298 119.070 0.009 0.000 3.023 91 H HA -0.154 4.406 4.556 0.006 0.000 0.265 91 H C 0.062 175.397 175.328 0.011 0.000 0.715 91 H CA 0.895 56.948 56.048 0.010 0.000 0.826 91 H CB -1.475 28.295 29.762 0.013 0.000 1.431 91 H HN 1.019 nan 8.280 nan 0.000 0.280 92 c N 1.600 120.159 118.600 -0.069 0.000 3.363 92 c HA 0.556 5.131 4.570 0.008 0.000 0.364 92 c C 1.534 175.627 174.090 0.005 0.000 2.827 92 c CA 0.020 56.293 56.329 -0.095 0.000 1.656 92 c CB 1.213 43.694 42.510 -0.049 0.000 3.126 92 c HN 0.911 nan 8.230 nan 0.000 0.506 93 D N -0.356 120.044 120.400 -0.000 0.000 2.277 93 D HA 0.011 4.656 4.640 0.008 0.000 0.208 93 D C 1.551 177.859 176.300 0.014 0.000 0.962 93 D CA 1.092 55.102 54.000 0.016 0.000 0.865 93 D CB -0.161 40.643 40.800 0.007 0.000 0.939 93 D HN 0.547 nan 8.370 nan 0.000 0.510 94 K N -0.530 119.878 120.400 0.013 0.000 2.417 94 K HA 0.064 4.389 4.320 0.008 0.000 0.196 94 K C 0.717 177.318 176.600 0.001 0.000 1.023 94 K CA 0.148 56.441 56.287 0.009 0.000 1.122 94 K CB 0.237 32.750 32.500 0.021 0.000 0.850 94 K HN 0.244 nan 8.250 nan 0.000 0.521 95 C N -2.560 116.746 119.300 0.009 0.000 3.981 95 C HA 0.344 4.808 4.460 0.008 0.000 0.306 95 C C -0.202 174.801 174.990 0.023 0.000 2.005 95 C CA -0.433 58.585 59.018 -0.001 0.000 1.655 95 C CB -0.636 27.109 27.740 0.008 0.000 3.164 95 C HN 0.113 nan 8.230 nan 0.000 0.554 96 S N -0.024 115.704 115.700 0.048 0.000 2.550 96 S HA 0.788 5.263 4.470 0.008 0.000 0.270 96 S C -1.385 173.242 174.600 0.044 0.000 1.145 96 S CA -0.371 57.866 58.200 0.063 0.000 0.852 96 S CB 1.665 64.948 63.200 0.140 0.000 1.119 96 S HN 0.789 nan 8.310 nan 0.000 0.465 97 V N 1.956 121.879 119.914 0.015 0.000 2.340 97 V HA 0.387 4.512 4.120 0.008 0.000 0.277 97 V C -0.282 175.803 176.094 -0.016 0.000 1.017 97 V CA -0.748 61.548 62.300 -0.007 0.000 0.820 97 V CB 1.114 32.914 31.823 -0.038 0.000 1.028 97 V HN 0.827 nan 8.190 nan 0.000 0.436 98 V N 6.604 126.517 119.914 -0.002 0.000 2.521 98 V HA 0.278 4.403 4.120 0.008 0.000 0.286 98 V C 0.252 176.335 176.094 -0.020 0.000 1.034 98 V CA 0.296 62.585 62.300 -0.018 0.000 1.045 98 V CB 0.870 32.698 31.823 0.009 0.000 0.974 98 V HN 0.610 nan 8.190 nan 0.000 0.480 99 L N 4.459 125.666 121.223 -0.026 0.000 2.303 99 L HA 0.750 5.095 4.340 0.008 0.000 0.266 99 L C 0.063 176.926 176.870 -0.011 0.000 1.011 99 L CA -0.568 54.261 54.840 -0.018 0.000 0.818 99 L CB 2.345 44.392 42.059 -0.021 0.000 1.326 99 L HN 0.552 nan 8.230 nan 0.000 0.435 100 T N 1.331 115.884 114.554 -0.002 0.000 2.907 100 T HA 0.651 5.006 4.350 0.008 0.000 0.292 100 T C -1.131 173.575 174.700 0.009 0.000 1.043 100 T CA -0.514 61.588 62.100 0.004 0.000 1.003 100 T CB 2.478 71.351 68.868 0.008 0.000 1.084 100 T HN 0.244 nan 8.240 nan 0.000 0.483 101 L N 2.690 123.919 121.223 0.011 0.000 2.457 101 L HA 0.393 4.737 4.340 0.008 0.000 0.266 101 L C -1.089 175.793 176.870 0.021 0.000 0.979 101 L CA -0.240 54.610 54.840 0.016 0.000 0.857 101 L CB 1.465 43.531 42.059 0.012 0.000 1.213 101 L HN 0.607 nan 8.230 nan 0.000 0.418 102 Q N 4.260 124.076 119.800 0.026 0.000 2.333 102 Q HA 0.879 5.223 4.340 0.008 0.000 0.268 102 Q C -0.939 175.089 176.000 0.047 0.000 1.007 102 Q CA -0.715 55.109 55.803 0.035 0.000 0.810 102 Q CB 2.535 31.291 28.738 0.029 0.000 1.264 102 Q HN 0.700 nan 8.270 nan 0.000 0.452 103 A N 2.591 125.451 122.820 0.066 0.000 2.556 103 A HA 0.894 5.219 4.320 0.008 0.000 0.294 103 A C -1.835 175.855 177.584 0.177 0.000 1.091 103 A CA -0.552 51.534 52.037 0.081 0.000 0.704 103 A CB 1.740 20.755 19.000 0.025 0.000 1.300 103 A HN 0.640 nan 8.150 nan 0.000 0.406 104 F N -0.014 119.924 119.950 -0.021 0.000 2.678 104 F HA 0.577 5.109 4.527 0.007 0.000 0.308 104 F C 0.527 176.314 175.800 -0.022 0.000 1.118 104 F CA 0.087 58.076 58.000 -0.019 0.000 0.959 104 F CB 1.618 40.610 39.000 -0.012 0.000 1.305 104 F HN 0.828 nan 8.300 nan 0.000 0.443 105 G N 2.943 111.252 108.800 -0.819 0.000 3.213 105 G HA2 0.175 4.140 3.960 0.008 0.000 0.263 105 G HA3 0.175 4.140 3.960 0.008 0.000 0.263 105 G C 0.537 175.263 174.900 -0.290 0.000 0.829 105 G CA 0.070 44.876 45.100 -0.490 0.000 1.983 105 G HN 0.777 nan 8.290 nan 0.000 0.616 106 E N 1.346 121.552 120.200 0.010 0.000 2.033 106 E HA -0.143 4.211 4.350 0.008 0.000 0.199 106 E C 2.349 178.972 176.600 0.039 0.000 1.011 106 E CA 1.403 57.884 56.400 0.134 0.000 0.815 106 E CB -0.029 29.754 29.700 0.138 0.000 0.755 106 E HN 0.541 nan 8.360 nan 0.000 0.451 107 S N -0.888 114.814 115.700 0.002 0.000 2.625 107 S HA 0.057 4.532 4.470 0.008 0.000 0.258 107 S C 1.069 175.649 174.600 -0.033 0.000 1.256 107 S CA 0.063 58.258 58.200 -0.008 0.000 0.983 107 S CB 0.954 64.150 63.200 -0.008 0.000 1.032 107 S HN 0.313 nan 8.310 nan 0.000 0.572 108 E N -0.929 119.255 120.200 -0.028 0.000 2.641 108 E HA 0.131 4.486 4.350 0.008 0.000 0.224 108 E C -0.218 176.361 176.600 -0.034 0.000 0.951 108 E CA 0.071 56.449 56.400 -0.036 0.000 1.102 108 E CB 0.478 30.163 29.700 -0.024 0.000 1.091 108 E HN 0.711 nan 8.360 nan 0.000 0.507 109 S N 0.635 116.318 115.700 -0.028 0.000 2.694 109 S HA 0.203 4.678 4.470 0.008 0.000 0.211 109 S C -0.253 174.329 174.600 -0.030 0.000 1.328 109 S CA -0.304 57.882 58.200 -0.024 0.000 1.236 109 S CB 0.333 63.526 63.200 -0.012 0.000 1.121 109 S HN 0.057 nan 8.310 nan 0.000 0.517 110 T N 2.314 116.840 114.554 -0.046 0.000 0.814 110 T HA -0.154 4.201 4.350 0.008 0.000 0.743 110 T C 0.229 174.892 174.700 -0.062 0.000 0.988 110 T CA 0.988 63.053 62.100 -0.057 0.000 3.927 110 T CB -1.208 67.631 68.868 -0.047 0.000 2.218 110 T HN 0.752 nan 8.240 nan 0.000 0.384 111 T N 5.003 119.507 114.554 -0.083 0.000 2.913 111 T HA 0.460 4.815 4.350 0.008 0.000 0.287 111 T C 0.554 175.169 174.700 -0.142 0.000 1.008 111 T CA -0.860 61.185 62.100 -0.092 0.000 1.067 111 T CB 0.839 69.655 68.868 -0.087 0.000 0.996 111 T HN 0.607 nan 8.240 nan 0.000 0.513 112 N N 0.219 118.791 118.700 -0.213 0.000 2.362 112 N HA 0.525 5.270 4.740 0.008 0.000 0.298 112 N C -1.283 173.923 175.510 -0.507 0.000 1.048 112 N CA -0.777 52.020 53.050 -0.421 0.000 0.858 112 N CB 1.732 39.813 38.487 -0.678 0.000 1.218 112 N HN 0.281 nan 8.380 nan 0.000 0.488 113 V N 2.974 122.637 119.914 -0.419 0.000 2.333 113 V HA 0.287 4.412 4.120 0.008 0.000 0.274 113 V C -0.631 175.292 176.094 -0.285 0.000 1.028 113 V CA -0.446 61.689 62.300 -0.274 0.000 0.851 113 V CB -0.734 31.018 31.823 -0.118 0.000 1.000 113 V HN 0.620 nan 8.190 nan 0.000 0.456 114 Y N 1.997 122.305 120.300 0.013 0.000 2.545 114 Y HA 0.242 4.797 4.550 0.008 0.000 0.324 114 Y C 1.813 177.718 175.900 0.010 0.000 1.220 114 Y CA -0.244 57.862 58.100 0.011 0.000 1.290 114 Y CB 1.450 39.916 38.460 0.011 0.000 1.355 114 Y HN 0.593 nan 8.280 nan 0.000 0.516 115 S N -0.585 115.239 115.700 0.207 0.000 2.561 115 S HA -0.109 4.366 4.470 0.008 0.000 0.225 115 S C 1.399 176.055 174.600 0.092 0.000 0.977 115 S CA 0.742 59.004 58.200 0.104 0.000 0.926 115 S CB -0.406 62.834 63.200 0.067 0.000 0.769 115 S HN 0.764 nan 8.310 nan 0.000 0.533 116 K N 1.065 121.537 120.400 0.119 0.000 2.228 116 K HA 0.041 4.366 4.320 0.008 0.000 0.202 116 K C 0.857 177.512 176.600 0.092 0.000 1.051 116 K CA 1.347 57.686 56.287 0.087 0.000 0.960 116 K CB -0.380 32.159 32.500 0.064 0.000 0.743 116 K HN 0.124 nan 8.250 nan 0.000 0.458 117 D N 1.230 121.698 120.400 0.112 0.000 2.309 117 D HA -0.007 4.638 4.640 0.008 0.000 0.212 117 D C 0.067 176.401 176.300 0.057 0.000 0.968 117 D CA 0.564 54.613 54.000 0.081 0.000 0.882 117 D CB -0.076 40.767 40.800 0.071 0.000 0.918 117 D HN 0.165 nan 8.370 nan 0.000 0.503 118 L N 0.698 121.953 121.223 0.054 0.000 2.559 118 L HA 0.046 4.391 4.340 0.008 0.000 0.274 118 L C -0.249 176.644 176.870 0.038 0.000 1.205 118 L CA 0.049 54.911 54.840 0.037 0.000 0.907 118 L CB 0.605 42.683 42.059 0.031 0.000 1.153 118 L HN -0.219 nan 8.230 nan 0.000 0.490 119 V N 5.285 125.215 119.914 0.027 0.000 2.483 119 V HA 0.363 4.488 4.120 0.008 0.000 0.297 119 V C 0.135 176.235 176.094 0.011 0.000 1.027 119 V CA -0.645 61.671 62.300 0.027 0.000 0.855 119 V CB 1.817 33.657 31.823 0.028 0.000 0.995 119 V HN 0.474 nan 8.190 nan 0.000 0.424 120 I N 4.328 124.901 120.570 0.004 0.000 2.588 120 I HA 0.262 4.436 4.170 0.008 0.000 0.283 120 I C 0.755 176.869 176.117 -0.005 0.000 1.119 120 I CA 0.209 61.497 61.300 -0.020 0.000 1.419 120 I CB 0.628 38.593 38.000 -0.058 0.000 1.394 120 I HN 0.345 nan 8.210 nan 0.000 0.562 121 V N 2.533 122.444 119.914 -0.005 0.000 3.368 121 V HA 0.024 4.149 4.120 0.008 0.000 0.255 121 V C 0.878 176.978 176.094 0.009 0.000 1.466 121 V CA 0.491 62.795 62.300 0.006 0.000 1.095 121 V CB 0.465 32.293 31.823 0.009 0.000 0.899 121 V HN 0.899 nan 8.190 nan 0.000 0.440 122 S N 0.969 116.674 115.700 0.008 0.000 2.624 122 S HA 0.281 4.756 4.470 0.008 0.000 0.263 122 S C -0.113 174.490 174.600 0.006 0.000 1.287 122 S CA -0.225 57.986 58.200 0.017 0.000 0.990 122 S CB 0.774 63.994 63.200 0.032 0.000 0.950 122 S HN 0.399 nan 8.310 nan 0.000 0.561 123 N N -0.033 118.673 118.700 0.009 0.000 2.470 123 N HA 0.215 4.960 4.740 0.008 0.000 0.268 123 N C 0.602 176.111 175.510 -0.002 0.000 1.136 123 N CA -0.307 52.746 53.050 0.004 0.000 0.961 123 N CB 0.126 38.617 38.487 0.007 0.000 1.067 123 N HN 0.651 nan 8.380 nan 0.000 0.468 124 L N 3.176 124.394 121.223 -0.008 0.000 2.217 124 L HA 0.052 4.397 4.340 0.008 0.000 0.211 124 L C 1.039 177.906 176.870 -0.006 0.000 1.107 124 L CA 0.341 55.171 54.840 -0.017 0.000 0.783 124 L CB -0.280 41.767 42.059 -0.020 0.000 0.919 124 L HN 0.706 nan 8.230 nan 0.000 0.442 125 M N -0.623 118.978 119.600 0.002 0.000 2.899 125 M HA -0.172 4.312 4.480 0.008 0.000 0.195 125 M C 0.818 177.123 176.300 0.008 0.000 0.603 125 M CA 0.883 56.185 55.300 0.004 0.000 0.712 125 M CB -2.658 29.943 32.600 0.002 0.000 2.569 125 M HN 0.501 nan 8.290 nan 0.000 0.406 126 G N 2.480 111.287 108.800 0.012 0.000 2.392 126 G HA2 -0.177 3.788 3.960 0.008 0.000 0.256 126 G HA3 -0.177 3.788 3.960 0.008 0.000 0.256 126 G C -0.090 174.824 174.900 0.022 0.000 0.920 126 G CA 0.624 45.737 45.100 0.022 0.000 1.316 126 G HN 0.999 nan 8.290 nan 0.000 0.416 127 R N 0.095 120.612 120.500 0.029 0.000 2.633 127 R HA 0.364 4.708 4.340 0.008 0.000 0.255 127 R C -0.815 175.513 176.300 0.046 0.000 1.106 127 R CA -1.200 54.916 56.100 0.027 0.000 0.959 127 R CB 0.541 30.847 30.300 0.009 0.000 1.259 127 R HN 0.158 nan 8.270 nan 0.000 0.453 128 N N 2.918 121.653 118.700 0.058 0.000 2.411 128 N HA 0.229 4.973 4.740 0.008 0.000 0.282 128 N C -0.619 174.934 175.510 0.073 0.000 1.322 128 N CA 0.374 53.480 53.050 0.093 0.000 0.943 128 N CB 0.032 38.559 38.487 0.067 0.000 1.266 128 N HN 0.633 nan 8.380 nan 0.000 0.486 129 I N 0.635 121.252 120.570 0.079 0.000 2.951 129 I HA 0.383 4.557 4.170 0.008 0.000 0.304 129 I C 0.924 176.990 176.117 -0.086 0.000 1.550 129 I CA 0.068 61.374 61.300 0.011 0.000 0.947 129 I CB 1.005 38.992 38.000 -0.020 0.000 1.351 129 I HN 0.550 nan 8.210 nan 0.000 0.548 130 G N 2.558 111.310 108.800 -0.081 0.000 2.708 130 G HA2 -0.241 3.724 3.960 0.008 0.000 0.229 130 G HA3 -0.241 3.724 3.960 0.008 0.000 0.229 130 G C 0.270 175.088 174.900 -0.137 0.000 1.236 130 G CA 0.412 45.423 45.100 -0.148 0.000 0.749 130 G HN 0.808 nan 8.290 nan 0.000 0.515 131 H N 2.961 122.036 119.070 0.008 0.000 3.094 131 H HA 0.256 4.817 4.556 0.009 0.000 0.320 131 H C -2.188 173.144 175.328 0.007 0.000 1.000 131 H CA -0.218 55.834 56.048 0.008 0.000 1.413 131 H CB 0.221 29.986 29.762 0.006 0.000 1.405 131 H HN 0.248 nan 8.280 nan 0.000 0.586 132 P HA -0.003 nan 4.420 nan 0.000 0.267 132 P C 0.449 177.789 177.300 0.065 0.000 1.209 132 P CA -0.076 63.064 63.100 0.066 0.000 0.763 132 P CB 0.480 32.211 31.700 0.051 0.000 0.816 133 I N 5.093 125.690 120.570 0.046 0.000 2.533 133 I HA 0.091 4.266 4.170 0.008 0.000 0.284 133 I C 0.661 176.787 176.117 0.016 0.000 1.109 133 I CA 0.288 61.608 61.300 0.032 0.000 1.412 133 I CB -0.121 37.895 38.000 0.027 0.000 1.396 133 I HN 0.254 nan 8.210 nan 0.000 0.543 134 I N 7.005 127.578 120.570 0.005 0.000 2.406 134 I HA 0.261 4.436 4.170 0.008 0.000 0.290 134 I C 0.446 176.554 176.117 -0.014 0.000 0.999 134 I CA -0.332 60.962 61.300 -0.010 0.000 1.124 134 I CB 1.538 39.526 38.000 -0.020 0.000 1.289 134 I HN 0.546 nan 8.210 nan 0.000 0.441 135 Q N 1.668 121.458 119.800 -0.017 0.000 2.164 135 Q HA 0.112 4.456 4.340 0.008 0.000 0.226 135 Q C -0.271 175.714 176.000 -0.025 0.000 0.813 135 Q CA -0.285 55.508 55.803 -0.016 0.000 0.978 135 Q CB 0.878 29.612 28.738 -0.007 0.000 1.149 135 Q HN 0.565 nan 8.270 nan 0.000 0.489 136 D N 1.972 122.349 120.400 -0.040 0.000 2.487 136 D HA -0.090 4.554 4.640 0.008 0.000 0.243 136 D C 0.957 177.225 176.300 -0.053 0.000 1.154 136 D CA 0.490 54.456 54.000 -0.056 0.000 0.876 136 D CB 0.952 41.693 40.800 -0.097 0.000 1.161 136 D HN 0.027 nan 8.370 nan 0.000 0.478 137 K N 3.528 123.902 120.400 -0.042 0.000 2.113 137 K HA -0.250 4.074 4.320 0.008 0.000 0.208 137 K C 1.182 177.755 176.600 -0.044 0.000 1.047 137 K CA 1.458 57.724 56.287 -0.035 0.000 0.928 137 K CB 0.162 32.646 32.500 -0.026 0.000 0.716 137 K HN 0.389 nan 8.250 nan 0.000 0.446 138 E N -1.255 118.907 120.200 -0.064 0.000 2.076 138 E HA -0.018 4.337 4.350 0.008 0.000 0.190 138 E C 0.827 177.378 176.600 -0.082 0.000 0.979 138 E CA 1.377 57.733 56.400 -0.073 0.000 0.807 138 E CB 0.223 29.864 29.700 -0.098 0.000 0.761 138 E HN 0.604 nan 8.360 nan 0.000 0.454 139 G N 0.361 109.098 108.800 -0.106 0.000 2.161 139 G HA2 -0.132 3.833 3.960 0.008 0.000 0.140 139 G HA3 -0.132 3.833 3.960 0.008 0.000 0.140 139 G C -0.703 174.119 174.900 -0.130 0.000 1.040 139 G CA -0.122 44.922 45.100 -0.093 0.000 0.735 139 G HN 0.214 nan 8.290 nan 0.000 0.496 140 N N 0.390 118.958 118.700 -0.221 0.000 2.732 140 N HA 0.406 5.151 4.740 0.008 0.000 0.235 140 N C 0.569 175.915 175.510 -0.274 0.000 1.466 140 N CA 0.001 52.878 53.050 -0.288 0.000 0.751 140 N CB 0.751 38.890 38.487 -0.580 0.000 1.317 140 N HN 0.546 nan 8.380 nan 0.000 0.525 141 G N 0.216 108.949 108.800 -0.112 0.000 2.630 141 G HA2 0.321 4.286 3.960 0.008 0.000 0.236 141 G HA3 0.321 4.286 3.960 0.008 0.000 0.236 141 G C 0.435 175.344 174.900 0.015 0.000 1.248 141 G CA -0.037 45.032 45.100 -0.052 0.000 0.844 141 G HN 0.587 nan 8.290 nan 0.000 0.588 142 V N 0.446 120.384 119.914 0.040 0.000 3.814 142 V HA -0.195 3.930 4.120 0.008 0.000 0.480 142 V C 0.271 176.474 176.094 0.181 0.000 0.682 142 V CA 0.287 62.636 62.300 0.081 0.000 1.959 142 V CB -1.087 30.766 31.823 0.049 0.000 2.372 142 V HN 1.012 nan 8.190 nan 0.000 0.501 143 L N 6.684 128.027 121.223 0.200 0.000 2.404 143 L HA 0.378 4.723 4.340 0.008 0.000 0.277 143 L C 1.187 178.118 176.870 0.102 0.000 1.184 143 L CA 0.505 55.489 54.840 0.240 0.000 1.013 143 L CB 0.066 42.252 42.059 0.213 0.000 1.318 143 L HN 0.571 nan 8.230 nan 0.000 0.435 144 I N 2.234 122.849 120.570 0.074 0.000 2.208 144 I HA -0.221 3.954 4.170 0.008 0.000 0.245 144 I C 1.077 177.213 176.117 0.033 0.000 1.097 144 I CA 1.107 62.433 61.300 0.043 0.000 1.363 144 I CB -0.127 37.889 38.000 0.026 0.000 1.051 144 I HN 0.675 nan 8.210 nan 0.000 0.413 145 C N -0.926 118.361 119.300 -0.022 0.000 3.275 145 C HA 0.429 4.893 4.460 0.008 0.000 0.340 145 C C -1.510 173.427 174.990 -0.088 0.000 1.366 145 C CA -0.920 58.079 59.018 -0.031 0.000 1.227 145 C CB 1.682 29.411 27.740 -0.019 0.000 1.512 145 C HN 0.194 nan 8.230 nan 0.000 0.461 146 K N 2.070 122.423 120.400 -0.079 0.000 2.435 146 K HA 0.897 5.222 4.320 0.008 0.000 0.251 146 K C -1.315 175.230 176.600 -0.093 0.000 0.954 146 K CA -0.543 55.687 56.287 -0.096 0.000 0.820 146 K CB 1.890 34.344 32.500 -0.077 0.000 1.292 146 K HN 0.715 nan 8.250 nan 0.000 0.436 147 L N -1.513 119.648 121.223 -0.103 0.000 2.540 147 L HA 0.591 4.936 4.340 0.008 0.000 0.256 147 L C -0.267 176.531 176.870 -0.120 0.000 1.001 147 L CA -1.159 53.615 54.840 -0.111 0.000 0.843 147 L CB 1.971 43.957 42.059 -0.121 0.000 1.436 147 L HN 0.608 nan 8.230 nan 0.000 0.410 148 R N 0.618 121.042 120.500 -0.127 0.000 1.222 148 R HA 0.325 4.670 4.340 0.008 0.000 0.089 148 R C 1.162 177.365 176.300 -0.162 0.000 1.314 148 R CA -0.211 55.817 56.100 -0.120 0.000 2.025 148 R CB 0.338 30.578 30.300 -0.099 0.000 0.991 148 R HN 0.747 nan 8.270 nan 0.000 0.686 149 K N -0.603 119.702 120.400 -0.159 0.000 2.088 149 K HA 0.019 4.344 4.320 0.008 0.000 0.201 149 K C 1.363 177.741 176.600 -0.370 0.000 1.054 149 K CA 1.021 57.189 56.287 -0.199 0.000 1.025 149 K CB -0.756 31.669 32.500 -0.125 0.000 1.258 149 K HN 0.558 nan 8.250 nan 0.000 0.456 150 G N 2.096 110.703 108.800 -0.322 0.000 3.414 150 G HA2 -0.035 3.929 3.960 0.008 0.000 0.258 150 G HA3 -0.035 3.929 3.960 0.008 0.000 0.258 150 G C -0.364 174.319 174.900 -0.362 0.000 1.348 150 G CA 0.005 44.829 45.100 -0.460 0.000 1.319 150 G HN 0.302 nan 8.290 nan 0.000 0.555 151 Q N 0.870 120.450 119.800 -0.366 0.000 2.337 151 Q HA 0.204 4.548 4.340 0.008 0.000 0.255 151 Q C -0.510 175.381 176.000 -0.180 0.000 0.997 151 Q CA -0.053 55.629 55.803 -0.203 0.000 0.925 151 Q CB 1.708 30.355 28.738 -0.152 0.000 1.212 151 Q HN 0.541 nan 8.270 nan 0.000 0.436 152 E N 3.429 123.617 120.200 -0.022 0.000 2.166 152 E HA 0.387 4.742 4.350 0.008 0.000 0.275 152 E C -1.590 175.052 176.600 0.070 0.000 0.941 152 E CA -0.840 55.633 56.400 0.122 0.000 0.784 152 E CB 1.098 30.992 29.700 0.324 0.000 1.115 152 E HN 0.313 nan 8.360 nan 0.000 0.399 153 L N 4.538 125.800 121.223 0.065 0.000 2.343 153 L HA 0.455 4.800 4.340 0.008 0.000 0.278 153 L C -1.287 175.610 176.870 0.045 0.000 0.996 153 L CA -0.297 54.566 54.840 0.039 0.000 0.831 153 L CB 1.258 43.327 42.059 0.016 0.000 1.232 153 L HN 0.461 nan 8.230 nan 0.000 0.413 154 K N 5.634 126.056 120.400 0.037 0.000 2.535 154 K HA 0.681 5.006 4.320 0.008 0.000 0.253 154 K C -1.464 175.147 176.600 0.018 0.000 0.953 154 K CA -0.406 55.898 56.287 0.028 0.000 0.863 154 K CB 1.370 33.886 32.500 0.027 0.000 1.111 154 K HN 0.540 nan 8.250 nan 0.000 0.431 155 L N 1.146 122.377 121.223 0.014 0.000 2.309 155 L HA 0.638 4.983 4.340 0.008 0.000 0.261 155 L C -0.501 176.369 176.870 0.000 0.000 1.021 155 L CA -0.875 53.969 54.840 0.006 0.000 0.823 155 L CB 2.620 44.682 42.059 0.004 0.000 1.366 155 L HN 0.482 nan 8.230 nan 0.000 0.423 156 T N 0.091 114.640 114.554 -0.008 0.000 3.143 156 T HA 0.351 4.706 4.350 0.008 0.000 0.312 156 T C -0.992 173.687 174.700 -0.034 0.000 0.986 156 T CA -0.414 61.676 62.100 -0.016 0.000 1.024 156 T CB 0.874 69.735 68.868 -0.011 0.000 1.030 156 T HN 0.467 nan 8.240 nan 0.000 0.448 157 C N 2.957 122.233 119.300 -0.040 0.000 2.376 157 C HA 0.824 5.289 4.460 0.008 0.000 0.335 157 C C 0.311 175.252 174.990 -0.081 0.000 1.229 157 C CA -0.855 58.129 59.018 -0.057 0.000 1.867 157 C CB 0.634 28.346 27.740 -0.047 0.000 2.319 157 C HN 0.699 nan 8.230 nan 0.000 0.515 158 V N 2.428 122.275 119.914 -0.112 0.000 2.409 158 V HA 0.675 4.800 4.120 0.008 0.000 0.291 158 V C 0.245 176.296 176.094 -0.073 0.000 1.020 158 V CA -0.264 61.946 62.300 -0.151 0.000 0.848 158 V CB 1.291 32.913 31.823 -0.334 0.000 0.990 158 V HN 1.050 nan 8.190 nan 0.000 0.430 159 A N 5.490 128.291 122.820 -0.031 0.000 2.394 159 A HA 0.619 4.944 4.320 0.008 0.000 0.333 159 A C 0.224 177.849 177.584 0.068 0.000 1.397 159 A CA -0.643 51.408 52.037 0.024 0.000 0.884 159 A CB 0.169 19.177 19.000 0.015 0.000 1.147 159 A HN 0.825 nan 8.150 nan 0.000 0.505 160 K N 1.257 121.731 120.400 0.123 0.000 2.440 160 K HA 0.267 4.591 4.320 0.008 0.000 0.252 160 K C 0.887 177.539 176.600 0.088 0.000 1.044 160 K CA -0.588 55.762 56.287 0.104 0.000 0.962 160 K CB 0.851 33.423 32.500 0.120 0.000 1.269 160 K HN 0.623 nan 8.250 nan 0.000 0.505 161 K N -0.007 120.346 120.400 -0.080 0.000 2.088 161 K HA 0.039 4.364 4.320 0.008 0.000 0.201 161 K C 0.142 176.361 176.600 -0.636 0.000 1.054 161 K CA 1.300 57.406 56.287 -0.300 0.000 1.025 161 K CB -0.508 31.667 32.500 -0.541 0.000 1.258 161 K HN 0.780 nan 8.250 nan 0.000 0.456 162 G N 0.346 108.695 108.800 -0.753 0.000 2.716 162 G HA2 -0.140 3.825 3.960 0.008 0.000 0.686 162 G HA3 -0.140 3.825 3.960 0.008 0.000 0.686 162 G C -0.473 173.708 174.900 -1.197 0.000 1.337 162 G CA -0.167 44.038 45.100 -1.493 0.000 0.829 162 G HN 0.589 nan 8.290 nan 0.000 0.599 163 I N -1.093 119.077 120.570 -0.667 0.000 2.957 163 I HA 0.796 4.971 4.170 0.008 0.000 0.310 163 I C 1.368 177.609 176.117 0.207 0.000 1.063 163 I CA -0.897 60.330 61.300 -0.123 0.000 1.033 163 I CB 1.605 39.584 38.000 -0.036 0.000 1.230 163 I HN 1.020 nan 8.210 nan 0.000 0.447 164 A N 1.701 124.661 122.820 0.233 0.000 2.125 164 A HA -0.073 4.252 4.320 0.008 0.000 0.219 164 A C 2.061 179.761 177.584 0.194 0.000 1.156 164 A CA 1.243 53.440 52.037 0.265 0.000 0.671 164 A CB -0.576 18.526 19.000 0.170 0.000 0.794 164 A HN 0.827 nan 8.150 nan 0.000 0.459 165 K N -0.659 119.821 120.400 0.134 0.000 2.097 165 K HA -0.158 4.167 4.320 0.008 0.000 0.205 165 K C 2.021 178.697 176.600 0.126 0.000 1.050 165 K CA 1.540 57.880 56.287 0.090 0.000 0.938 165 K CB -0.055 32.471 32.500 0.044 0.000 0.718 165 K HN 0.703 nan 8.250 nan 0.000 0.442 166 E N -0.393 119.930 120.200 0.204 0.000 2.216 166 E HA -0.101 4.254 4.350 0.008 0.000 0.192 166 E C -0.300 176.561 176.600 0.435 0.000 0.988 166 E CA 0.614 57.186 56.400 0.286 0.000 0.834 166 E CB 0.304 30.178 29.700 0.289 0.000 0.772 166 E HN 0.231 nan 8.360 nan 0.000 0.479 167 H N -3.161 116.138 119.070 0.382 0.000 3.121 167 H HA 0.339 4.899 4.556 0.008 0.000 0.337 167 H C -0.320 175.091 175.328 0.139 0.000 1.198 167 H CA 0.158 56.314 56.048 0.181 0.000 1.274 167 H CB 1.327 31.065 29.762 -0.040 0.000 1.954 167 H HN -0.048 nan 8.280 nan 0.000 0.531 168 A N 3.635 126.439 122.820 -0.027 0.000 2.172 168 A HA -0.105 4.219 4.320 0.008 0.000 0.216 168 A C 1.978 179.658 177.584 0.159 0.000 1.154 168 A CA 1.303 53.380 52.037 0.066 0.000 0.701 168 A CB -0.517 18.453 19.000 -0.051 0.000 0.789 168 A HN 0.748 nan 8.150 nan 0.000 0.465 169 K N -1.441 119.133 120.400 0.289 0.000 2.097 169 K HA -0.159 4.166 4.320 0.008 0.000 0.205 169 K C 1.774 178.329 176.600 -0.074 0.000 1.050 169 K CA 1.124 57.377 56.287 -0.057 0.000 0.938 169 K CB -0.343 31.881 32.500 -0.460 0.000 0.718 169 K HN 0.532 nan 8.250 nan 0.000 0.442 170 W N 2.353 123.701 121.300 0.080 0.000 2.376 170 W HA 0.078 4.741 4.660 0.005 0.000 0.324 170 W C 1.278 177.818 176.519 0.035 0.000 1.191 170 W CA 1.355 58.725 57.345 0.041 0.000 1.282 170 W CB -1.419 28.071 29.460 0.050 0.000 1.185 170 W HN 0.251 nan 8.180 nan 0.000 0.458 171 G N 2.064 111.044 108.800 0.299 0.000 2.168 171 G HA2 -0.041 3.924 3.960 0.008 0.000 0.240 171 G HA3 -0.041 3.924 3.960 0.008 0.000 0.240 171 G C -2.228 172.743 174.900 0.118 0.000 1.080 171 G CA -0.505 44.697 45.100 0.171 0.000 0.877 171 G HN 0.043 nan 8.290 nan 0.000 0.446 172 P HA 0.282 nan 4.420 nan 0.000 0.236 172 P C 0.933 178.269 177.300 0.060 0.000 1.709 172 P CA 0.314 63.455 63.100 0.069 0.000 0.942 172 P CB 0.708 32.444 31.700 0.059 0.000 1.615 173 A N 0.936 123.793 122.820 0.062 0.000 1.823 173 A HA 0.346 4.671 4.320 0.008 0.000 0.214 173 A C 1.569 179.184 177.584 0.051 0.000 1.225 173 A CA 1.779 53.850 52.037 0.056 0.000 0.604 173 A CB -1.231 17.801 19.000 0.053 0.000 0.878 173 A HN 0.356 nan 8.150 nan 0.000 0.450 174 A N -1.918 120.928 122.820 0.044 0.000 5.135 174 A HA 0.244 4.569 4.320 0.008 0.000 0.292 174 A C 0.755 178.362 177.584 0.038 0.000 2.079 174 A CA 1.662 53.722 52.037 0.038 0.000 0.716 174 A CB -1.667 17.357 19.000 0.040 0.000 1.208 174 A HN 2.545 nan 8.150 nan 0.000 0.351 175 A N -1.051 121.796 122.820 0.044 0.000 2.459 175 A HA 0.690 5.015 4.320 0.008 0.000 0.296 175 A C -0.655 176.965 177.584 0.060 0.000 1.039 175 A CA 0.218 52.282 52.037 0.045 0.000 0.698 175 A CB 0.971 19.994 19.000 0.038 0.000 1.261 175 A HN 1.322 nan 8.150 nan 0.000 0.405 176 I N 2.500 123.111 120.570 0.068 0.000 2.321 176 I HA 0.212 4.387 4.170 0.008 0.000 0.291 176 I C 0.250 176.436 176.117 0.114 0.000 0.998 176 I CA -0.236 61.121 61.300 0.096 0.000 1.227 176 I CB 1.455 39.522 38.000 0.111 0.000 1.368 176 I HN 0.736 nan 8.210 nan 0.000 0.466 177 E N 5.890 126.155 120.200 0.107 0.000 2.373 177 E HA 0.328 4.683 4.350 0.008 0.000 0.263 177 E C -1.225 175.496 176.600 0.201 0.000 1.073 177 E CA -0.081 56.388 56.400 0.116 0.000 0.894 177 E CB 1.625 31.358 29.700 0.055 0.000 1.008 177 E HN 0.338 nan 8.360 nan 0.000 0.420 178 F N 1.307 121.274 119.950 0.028 0.000 2.749 178 F HA 0.211 4.743 4.527 0.008 0.000 0.339 178 F C -1.125 174.745 175.800 0.117 0.000 1.211 178 F CA -0.271 57.773 58.000 0.072 0.000 1.099 178 F CB 1.412 40.456 39.000 0.073 0.000 1.359 178 F HN 0.432 nan 8.300 nan 0.000 0.549 179 E N 4.778 124.932 120.200 -0.076 0.000 2.392 179 E HA 0.524 4.879 4.350 0.008 0.000 0.279 179 E C -2.047 174.636 176.600 0.138 0.000 0.964 179 E CA -0.779 55.643 56.400 0.036 0.000 0.777 179 E CB 2.715 32.395 29.700 -0.033 0.000 1.249 179 E HN 0.548 nan 8.360 nan 0.000 0.449 180 Y N 0.558 120.880 120.300 0.037 0.000 2.558 180 Y HA 0.477 5.032 4.550 0.008 0.000 0.333 180 Y C -0.895 174.982 175.900 -0.038 0.000 1.125 180 Y CA -1.057 57.043 58.100 0.001 0.000 1.039 180 Y CB 1.305 39.634 38.460 -0.218 0.000 1.331 180 Y HN 0.580 nan 8.280 nan 0.000 0.456 181 D N 2.690 123.151 120.400 0.101 0.000 2.848 181 D HA -0.127 4.518 4.640 0.008 0.000 0.245 181 D C -2.084 174.163 176.300 -0.089 0.000 1.122 181 D CA 0.781 54.797 54.000 0.026 0.000 0.769 181 D CB -0.157 40.652 40.800 0.015 0.000 1.025 181 D HN 0.532 nan 8.370 nan 0.000 0.423 182 P HA -0.153 nan 4.420 nan 0.000 0.216 182 P C 0.314 177.389 177.300 -0.374 0.000 1.167 182 P CA 1.567 64.427 63.100 -0.399 0.000 0.914 182 P CB 0.007 31.323 31.700 -0.640 0.000 0.793 183 W N -0.816 120.459 121.300 -0.041 0.000 2.272 183 W HA 0.285 4.950 4.660 0.008 0.000 0.318 183 W C 0.878 177.400 176.519 0.006 0.000 1.255 183 W CA -0.666 56.666 57.345 -0.021 0.000 1.200 183 W CB -0.695 28.754 29.460 -0.018 0.000 1.170 183 W HN -0.183 nan 8.180 nan 0.000 0.549 184 N N 3.012 121.862 118.700 0.250 0.000 3.210 184 N HA -0.019 4.726 4.740 0.008 0.000 0.314 184 N C 0.994 176.631 175.510 0.210 0.000 1.291 184 N CA 0.180 53.349 53.050 0.197 0.000 1.202 184 N CB -0.069 38.571 38.487 0.254 0.000 1.475 184 N HN 0.429 nan 8.380 nan 0.000 0.554 185 K N -0.296 120.218 120.400 0.190 0.000 2.097 185 K HA -0.109 4.216 4.320 0.008 0.000 0.206 185 K C 1.197 177.920 176.600 0.206 0.000 1.049 185 K CA 1.035 57.422 56.287 0.166 0.000 0.933 185 K CB 0.160 32.715 32.500 0.091 0.000 0.717 185 K HN 0.257 nan 8.250 nan 0.000 0.442 186 L N 0.989 122.297 121.223 0.143 0.000 2.395 186 L HA -0.009 4.336 4.340 0.008 0.000 0.218 186 L C 0.187 177.289 176.870 0.387 0.000 1.130 186 L CA 0.741 55.682 54.840 0.169 0.000 0.826 186 L CB -0.263 41.681 42.059 -0.191 0.000 0.941 186 L HN 0.076 nan 8.230 nan 0.000 0.451 187 K N -0.085 120.491 120.400 0.294 0.000 3.419 187 K HA -0.273 4.052 4.320 0.008 0.000 0.272 187 K C 0.492 177.261 176.600 0.282 0.000 0.973 187 K CA 0.366 56.792 56.287 0.232 0.000 0.749 187 K CB -1.669 30.904 32.500 0.122 0.000 1.403 187 K HN 0.551 nan 8.250 nan 0.000 0.456 188 H N -1.042 118.081 119.070 0.089 0.000 2.544 188 H HA 0.010 4.570 4.556 0.008 0.000 0.269 188 H C 0.502 175.812 175.328 -0.029 0.000 0.970 188 H CA 0.558 56.645 56.048 0.065 0.000 1.219 188 H CB 0.701 30.537 29.762 0.122 0.000 1.421 188 H HN 0.254 nan 8.280 nan 0.000 0.555 189 T N -0.053 114.513 114.554 0.020 0.000 2.918 189 T HA 0.196 4.551 4.350 0.008 0.000 0.286 189 T C -0.701 173.916 174.700 -0.139 0.000 1.026 189 T CA -0.853 61.143 62.100 -0.173 0.000 1.031 189 T CB 2.609 71.186 68.868 -0.487 0.000 1.046 189 T HN 0.054 nan 8.240 nan 0.000 0.479 190 D N 0.104 120.408 120.400 -0.160 0.000 2.375 190 D HA 0.367 5.012 4.640 0.008 0.000 0.247 190 D C -1.147 175.072 176.300 -0.136 0.000 1.061 190 D CA -0.524 53.433 54.000 -0.070 0.000 0.834 190 D CB 0.770 41.554 40.800 -0.026 0.000 1.247 190 D HN 0.359 nan 8.370 nan 0.000 0.489 191 Y N 1.374 121.653 120.300 -0.035 0.000 2.304 191 Y HA 0.269 4.824 4.550 0.008 0.000 0.327 191 Y C 0.102 176.072 175.900 0.116 0.000 1.209 191 Y CA -0.448 57.640 58.100 -0.019 0.000 1.299 191 Y CB 0.833 39.257 38.460 -0.060 0.000 1.249 191 Y HN 0.405 nan 8.280 nan 0.000 0.519 192 W N 6.196 127.694 121.300 0.330 0.000 2.338 192 W HA 0.436 5.101 4.660 0.008 0.000 0.307 192 W C -1.398 175.348 176.519 0.379 0.000 1.167 192 W CA -0.520 56.952 57.345 0.211 0.000 1.208 192 W CB 0.364 29.986 29.460 0.270 0.000 1.228 192 W HN 0.455 nan 8.180 nan 0.000 0.499 193 Y N 1.902 122.103 120.300 -0.166 0.000 2.829 193 Y HA 0.577 5.132 4.550 0.008 0.000 0.322 193 Y C 0.040 175.604 175.900 -0.561 0.000 1.357 193 Y CA -1.732 56.280 58.100 -0.146 0.000 1.081 193 Y CB 0.989 39.483 38.460 0.056 0.000 1.339 193 Y HN 0.469 nan 8.280 nan 0.000 0.469 194 E N -0.974 119.287 120.200 0.102 0.000 2.444 194 E HA 0.153 4.508 4.350 0.008 0.000 0.209 194 E C 0.250 176.876 176.600 0.043 0.000 0.806 194 E CA 0.513 56.910 56.400 -0.005 0.000 1.240 194 E CB 0.839 30.537 29.700 -0.004 0.000 1.238 194 E HN 0.740 nan 8.360 nan 0.000 0.591 195 Q N -0.161 119.635 119.800 -0.006 0.000 2.129 195 Q HA 0.171 4.516 4.340 0.008 0.000 0.164 195 Q C -0.660 175.152 176.000 -0.313 0.000 0.573 195 Q CA 0.112 55.832 55.803 -0.139 0.000 0.812 195 Q CB 0.730 29.422 28.738 -0.075 0.000 1.106 195 Q HN -0.128 nan 8.270 nan 0.000 0.405 196 D N 0.036 120.333 120.400 -0.172 0.000 2.414 196 D HA 0.224 4.869 4.640 0.008 0.000 0.232 196 D C 0.423 176.684 176.300 -0.063 0.000 1.070 196 D CA 0.002 53.903 54.000 -0.164 0.000 0.839 196 D CB 1.332 42.083 40.800 -0.082 0.000 1.079 196 D HN 0.227 nan 8.370 nan 0.000 0.521 197 S N 2.452 118.107 115.700 -0.075 0.000 2.399 197 S HA -0.176 4.298 4.470 0.008 0.000 0.231 197 S C 1.963 176.641 174.600 0.131 0.000 1.022 197 S CA 0.766 59.077 58.200 0.185 0.000 0.983 197 S CB -0.147 63.213 63.200 0.268 0.000 0.803 197 S HN 0.420 nan 8.310 nan 0.000 0.480 198 A N 1.649 124.489 122.820 0.034 0.000 2.066 198 A HA 0.105 4.429 4.320 0.008 0.000 0.218 198 A C 2.188 179.811 177.584 0.064 0.000 1.157 198 A CA 1.141 53.200 52.037 0.036 0.000 0.670 198 A CB -0.315 18.701 19.000 0.027 0.000 0.804 198 A HN 0.599 nan 8.150 nan 0.000 0.453 199 K N -0.774 119.660 120.400 0.057 0.000 2.276 199 K HA 0.058 4.383 4.320 0.008 0.000 0.198 199 K C 1.726 178.363 176.600 0.062 0.000 1.052 199 K CA 0.854 57.170 56.287 0.049 0.000 0.984 199 K CB 0.105 32.619 32.500 0.023 0.000 0.836 199 K HN 0.533 nan 8.250 nan 0.000 0.490 200 E N -0.075 120.180 120.200 0.093 0.000 2.076 200 E HA -0.084 4.271 4.350 0.008 0.000 0.190 200 E C -0.178 176.424 176.600 0.004 0.000 0.979 200 E CA 0.600 57.036 56.400 0.059 0.000 0.807 200 E CB 0.093 29.861 29.700 0.114 0.000 0.761 200 E HN 0.153 nan 8.360 nan 0.000 0.454 201 W N 2.488 123.833 121.300 0.076 0.000 2.315 201 W HA 0.207 4.872 4.660 0.008 0.000 0.316 201 W C -1.889 174.631 176.519 0.001 0.000 1.211 201 W CA -2.043 55.337 57.345 0.060 0.000 1.201 201 W CB 0.492 29.978 29.460 0.043 0.000 1.184 201 W HN -0.011 nan 8.180 nan 0.000 0.544 202 P HA 0.166 nan 4.420 nan 0.000 0.278 202 P C -0.917 176.429 177.300 0.078 0.000 1.258 202 P CA -0.467 62.702 63.100 0.115 0.000 0.811 202 P CB 1.042 32.789 31.700 0.077 0.000 1.063 203 Q N -0.093 119.704 119.800 -0.004 0.000 2.237 203 Q HA 0.430 4.775 4.340 0.008 0.000 0.219 203 Q C 0.153 176.086 176.000 -0.111 0.000 0.999 203 Q CA -0.473 55.261 55.803 -0.115 0.000 0.959 203 Q CB 0.843 29.499 28.738 -0.136 0.000 1.173 203 Q HN 0.613 nan 8.270 nan 0.000 0.527 204 S N -0.495 115.084 115.700 -0.202 0.000 2.648 204 S HA 0.283 4.758 4.470 0.008 0.000 0.305 204 S C 0.444 174.955 174.600 -0.148 0.000 1.094 204 S CA -0.798 57.310 58.200 -0.153 0.000 0.983 204 S CB 1.602 64.694 63.200 -0.180 0.000 1.101 204 S HN 0.753 nan 8.310 nan 0.000 0.514 205 K N 0.579 120.929 120.400 -0.083 0.000 2.281 205 K HA -0.036 4.288 4.320 0.008 0.000 0.203 205 K C 0.369 176.966 176.600 -0.006 0.000 1.046 205 K CA 0.859 57.129 56.287 -0.028 0.000 0.938 205 K CB -0.314 32.195 32.500 0.015 0.000 0.737 205 K HN 0.558 nan 8.250 nan 0.000 0.458 206 N N 0.463 119.090 118.700 -0.121 0.000 2.410 206 N HA 0.001 4.745 4.740 0.008 0.000 0.231 206 N C 0.167 175.510 175.510 -0.278 0.000 1.172 206 N CA 0.118 53.048 53.050 -0.200 0.000 0.849 206 N CB -0.007 38.143 38.487 -0.561 0.000 1.116 206 N HN 0.206 nan 8.380 nan 0.000 0.485 207 C N -0.583 118.590 119.300 -0.212 0.000 2.674 207 C HA 0.155 4.620 4.460 0.008 0.000 0.276 207 C C 2.123 177.142 174.990 0.048 0.000 1.300 207 C CA -0.065 58.788 59.018 -0.275 0.000 1.732 207 C CB -0.004 27.447 27.740 -0.482 0.000 2.076 207 C HN 0.469 nan 8.230 nan 0.000 0.548 208 E N -0.192 119.992 120.200 -0.027 0.000 2.230 208 E HA -0.065 4.289 4.350 0.008 0.000 0.192 208 E C 0.839 177.374 176.600 -0.108 0.000 0.987 208 E CA 0.923 57.270 56.400 -0.088 0.000 0.841 208 E CB -0.070 29.476 29.700 -0.257 0.000 0.783 208 E HN 0.732 nan 8.360 nan 0.000 0.481 209 Y N 0.746 121.092 120.300 0.076 0.000 2.553 209 Y HA 0.133 4.688 4.550 0.008 0.000 0.303 209 Y C 0.551 176.574 175.900 0.206 0.000 1.194 209 Y CA 0.287 58.480 58.100 0.155 0.000 1.305 209 Y CB 0.214 38.836 38.460 0.271 0.000 1.045 209 Y HN -0.061 nan 8.280 nan 0.000 0.514 210 E N -0.696 119.678 120.200 0.289 0.000 2.413 210 E HA 0.167 4.521 4.350 0.008 0.000 0.277 210 E C -1.484 175.299 176.600 0.305 0.000 0.958 210 E CA -0.856 55.725 56.400 0.303 0.000 0.779 210 E CB 1.295 31.199 29.700 0.340 0.000 1.278 210 E HN -0.078 nan 8.360 nan 0.000 0.456 211 D N 2.763 123.274 120.400 0.185 0.000 2.350 211 D HA 0.195 4.840 4.640 0.008 0.000 0.249 211 D C -2.151 174.038 176.300 -0.184 0.000 1.119 211 D CA -1.088 52.931 54.000 0.032 0.000 0.886 211 D CB 1.166 41.952 40.800 -0.023 0.000 1.195 211 D HN 0.194 nan 8.370 nan 0.000 0.437 212 P HA 0.036 nan 4.420 nan 0.000 0.272 212 P C -1.912 174.989 177.300 -0.664 0.000 1.248 212 P CA -0.627 61.840 63.100 -1.055 0.000 0.799 212 P CB 0.128 31.408 31.700 -0.700 0.000 0.997 213 P HA 0.031 nan 4.420 nan 0.000 0.215 213 P C -0.569 176.613 177.300 -0.197 0.000 1.144 213 P CA 0.782 63.695 63.100 -0.312 0.000 0.874 213 P CB -0.043 31.518 31.700 -0.232 0.000 0.796 214 N N -0.204 118.380 118.700 -0.195 0.000 4.147 214 N HA -0.142 4.603 4.740 0.008 0.000 0.320 214 N C -0.126 175.337 175.510 -0.077 0.000 2.196 214 N CA 0.655 53.632 53.050 -0.121 0.000 2.953 214 N CB -0.951 37.475 38.487 -0.101 0.000 0.303 214 N HN 0.100 nan 8.380 nan 0.000 0.729 215 E N 1.457 121.623 120.200 -0.057 0.000 2.481 215 E HA 0.185 4.540 4.350 0.008 0.000 0.198 215 E C 1.553 178.145 176.600 -0.014 0.000 1.027 215 E CA 0.421 56.804 56.400 -0.029 0.000 0.900 215 E CB 0.126 29.809 29.700 -0.029 0.000 0.993 215 E HN 0.673 nan 8.360 nan 0.000 0.482 216 G N 1.095 109.883 108.800 -0.021 0.000 2.511 216 G HA2 -0.112 3.853 3.960 0.008 0.000 0.217 216 G HA3 -0.112 3.853 3.960 0.008 0.000 0.217 216 G C 0.559 175.458 174.900 -0.002 0.000 1.133 216 G CA 0.123 45.217 45.100 -0.011 0.000 0.792 216 G HN 0.096 nan 8.290 nan 0.000 0.539 217 D N 1.042 121.438 120.400 -0.005 0.000 2.384 217 D HA 0.376 5.021 4.640 0.008 0.000 0.244 217 D C -1.722 174.599 176.300 0.035 0.000 1.251 217 D CA -0.737 53.264 54.000 0.003 0.000 0.961 217 D CB 0.594 41.384 40.800 -0.018 0.000 1.116 217 D HN 0.081 nan 8.370 nan 0.000 0.484 218 P HA 0.323 nan 4.420 nan 0.000 0.314 218 P C -0.804 176.588 177.300 0.153 0.000 1.306 218 P CA -0.759 62.407 63.100 0.109 0.000 0.782 218 P CB 0.434 32.203 31.700 0.115 0.000 1.337 219 F N 0.728 120.720 119.950 0.070 0.000 2.427 219 F HA 0.207 4.739 4.527 0.008 0.000 0.352 219 F C 0.371 176.213 175.800 0.070 0.000 1.100 219 F CA -0.618 57.427 58.000 0.074 0.000 1.191 219 F CB 0.132 39.193 39.000 0.101 0.000 1.128 219 F HN 0.097 nan 8.300 nan 0.000 0.533 220 D N 5.951 125.879 120.400 -0.787 0.000 2.359 220 D HA -0.036 4.609 4.640 0.008 0.000 0.250 220 D C 0.404 176.125 176.300 -0.965 0.000 1.264 220 D CA 0.049 53.605 54.000 -0.739 0.000 0.911 220 D CB 0.167 40.664 40.800 -0.504 0.000 1.056 220 D HN 0.624 nan 8.370 nan 0.000 0.499 221 Y N 2.193 122.230 120.300 -0.438 0.000 2.511 221 Y HA 0.266 4.821 4.550 0.008 0.000 0.279 221 Y C 1.490 177.338 175.900 -0.088 0.000 1.157 221 Y CA 0.156 58.139 58.100 -0.195 0.000 1.300 221 Y CB 0.109 38.593 38.460 0.040 0.000 1.052 221 Y HN 0.116 nan 8.280 nan 0.000 0.529 222 K N 0.673 120.938 120.400 -0.224 0.000 2.367 222 K HA 0.424 4.749 4.320 0.008 0.000 0.195 222 K C 0.829 177.377 176.600 -0.088 0.000 1.060 222 K CA 0.268 56.511 56.287 -0.074 0.000 1.022 222 K CB 0.408 32.839 32.500 -0.115 0.000 0.894 222 K HN 0.228 nan 8.250 nan 0.000 0.540 223 A N 1.756 124.475 122.820 -0.169 0.000 2.520 223 A HA 0.051 4.376 4.320 0.008 0.000 0.235 223 A C -0.065 177.491 177.584 -0.048 0.000 1.065 223 A CA 0.539 52.501 52.037 -0.125 0.000 0.764 223 A CB 0.299 19.193 19.000 -0.175 0.000 1.002 223 A HN 0.223 nan 8.150 nan 0.000 0.502 224 Q N -0.456 119.322 119.800 -0.038 0.000 3.146 224 Q HA 0.643 4.988 4.340 0.008 0.000 0.318 224 Q C -0.490 175.472 176.000 -0.064 0.000 0.992 224 Q CA -0.718 55.083 55.803 -0.004 0.000 0.809 224 Q CB 1.926 30.678 28.738 0.024 0.000 1.490 224 Q HN 0.957 nan 8.270 nan 0.000 0.493 225 A N 1.388 124.166 122.820 -0.069 0.000 2.437 225 A HA 0.284 4.609 4.320 0.008 0.000 0.303 225 A C -0.849 176.584 177.584 -0.253 0.000 1.324 225 A CA -0.026 51.864 52.037 -0.246 0.000 0.983 225 A CB -0.270 18.602 19.000 -0.213 0.000 1.142 225 A HN 0.515 nan 8.150 nan 0.000 0.541 226 D N 0.491 120.683 120.400 -0.346 0.000 2.424 226 D HA 0.293 4.938 4.640 0.008 0.000 0.239 226 D C 0.173 176.163 176.300 -0.517 0.000 1.246 226 D CA 0.191 54.032 54.000 -0.267 0.000 1.129 226 D CB -0.562 40.151 40.800 -0.145 0.000 1.199 226 D HN 0.465 nan 8.370 nan 0.000 0.584 227 T N 0.976 115.343 114.554 -0.310 0.000 2.378 227 T HA -0.200 4.154 4.350 0.008 0.000 0.349 227 T C -0.218 174.105 174.700 -0.629 0.000 1.096 227 T CA 0.667 62.534 62.100 -0.388 0.000 3.695 227 T CB -1.454 67.247 68.868 -0.279 0.000 0.700 227 T HN 0.111 nan 8.240 nan 0.000 0.241 228 F N 1.688 121.395 119.950 -0.406 0.000 2.450 228 F HA 0.549 5.081 4.527 0.008 0.000 0.332 228 F C 0.204 175.625 175.800 -0.633 0.000 1.093 228 F CA -1.182 56.568 58.000 -0.416 0.000 1.003 228 F CB 1.431 40.202 39.000 -0.381 0.000 1.151 228 F HN 0.386 nan 8.300 nan 0.000 0.474 229 Y N 3.421 123.611 120.300 -0.185 0.000 2.402 229 Y HA 0.573 5.127 4.550 0.008 0.000 0.332 229 Y C -0.134 175.541 175.900 -0.376 0.000 0.960 229 Y CA -0.667 57.263 58.100 -0.284 0.000 1.228 229 Y CB 1.083 39.406 38.460 -0.227 0.000 1.120 229 Y HN 0.411 nan 8.280 nan 0.000 0.491 230 M N 2.579 121.909 119.600 -0.449 0.000 2.662 230 M HA 0.425 4.909 4.480 0.008 0.000 0.310 230 M C -1.087 174.956 176.300 -0.428 0.000 1.204 230 M CA -0.795 54.212 55.300 -0.487 0.000 0.891 230 M CB 2.472 34.636 32.600 -0.727 0.000 1.732 230 M HN 0.637 nan 8.290 nan 0.000 0.467 231 N N 0.843 119.448 118.700 -0.158 0.000 2.454 231 N HA 0.555 5.300 4.740 0.008 0.000 0.291 231 N C -2.126 173.434 175.510 0.082 0.000 1.079 231 N CA -0.500 52.541 53.050 -0.016 0.000 0.893 231 N CB 1.678 40.166 38.487 0.002 0.000 1.512 231 N HN 0.361 nan 8.380 nan 0.000 0.497 232 V N 1.880 121.896 119.914 0.170 0.000 2.532 232 V HA 0.509 4.634 4.120 0.008 0.000 0.295 232 V C 0.056 176.217 176.094 0.112 0.000 1.041 232 V CA -0.693 61.704 62.300 0.162 0.000 0.926 232 V CB 1.602 33.556 31.823 0.219 0.000 0.992 232 V HN 0.664 nan 8.190 nan 0.000 0.457 233 E N 1.466 121.717 120.200 0.086 0.000 2.210 233 E HA 0.422 4.777 4.350 0.008 0.000 0.266 233 E C -0.943 175.692 176.600 0.057 0.000 0.883 233 E CA -0.282 56.157 56.400 0.065 0.000 0.761 233 E CB 1.949 31.681 29.700 0.053 0.000 1.156 233 E HN 0.691 nan 8.360 nan 0.000 0.412 234 S N 2.649 118.377 115.700 0.048 0.000 2.537 234 S HA 0.140 4.614 4.470 0.008 0.000 0.275 234 S C 0.999 175.621 174.600 0.036 0.000 1.272 234 S CA -0.603 57.622 58.200 0.041 0.000 1.050 234 S CB 1.251 64.472 63.200 0.035 0.000 0.961 234 S HN 0.413 nan 8.310 nan 0.000 0.496 235 V N 4.518 124.454 119.914 0.036 0.000 2.488 235 V HA 0.221 4.346 4.120 0.008 0.000 0.246 235 V C 2.010 178.119 176.094 0.026 0.000 1.046 235 V CA 1.706 64.025 62.300 0.030 0.000 1.053 235 V CB -0.759 31.084 31.823 0.033 0.000 0.679 235 V HN 1.149 nan 8.190 nan 0.000 0.458 236 G N -0.703 108.114 108.800 0.028 0.000 3.211 236 G HA2 -0.217 3.747 3.960 0.008 0.000 0.202 236 G HA3 -0.217 3.747 3.960 0.008 0.000 0.202 236 G C 1.131 176.048 174.900 0.029 0.000 1.035 236 G CA 0.555 45.670 45.100 0.025 0.000 0.846 236 G HN 0.499 nan 8.290 nan 0.000 0.464 237 S N 0.055 115.776 115.700 0.035 0.000 2.440 237 S HA 0.242 4.717 4.470 0.008 0.000 0.238 237 S C 0.858 175.480 174.600 0.036 0.000 1.010 237 S CA 1.135 59.360 58.200 0.041 0.000 0.972 237 S CB 0.059 63.290 63.200 0.053 0.000 0.774 237 S HN 0.598 nan 8.310 nan 0.000 0.501 238 I N 1.594 122.183 120.570 0.031 0.000 2.571 238 I HA 0.379 4.554 4.170 0.008 0.000 0.289 238 I C -2.947 173.182 176.117 0.020 0.000 1.115 238 I CA -2.756 58.559 61.300 0.024 0.000 1.045 238 I CB 2.389 40.403 38.000 0.023 0.000 1.238 238 I HN -0.189 nan 8.210 nan 0.000 0.424 239 P HA -0.065 nan 4.420 nan 0.000 0.264 239 P C 1.118 178.424 177.300 0.010 0.000 1.173 239 P CA -0.024 63.082 63.100 0.011 0.000 0.761 239 P CB 0.529 32.232 31.700 0.005 0.000 0.794 240 V N 2.830 122.753 119.914 0.014 0.000 2.282 240 V HA -0.319 3.806 4.120 0.008 0.000 0.249 240 V C 2.086 178.181 176.094 0.002 0.000 1.057 240 V CA 2.407 64.718 62.300 0.018 0.000 1.032 240 V CB -1.492 30.347 31.823 0.027 0.000 0.645 240 V HN 0.639 nan 8.190 nan 0.000 0.447 241 D N 0.152 120.544 120.400 -0.012 0.000 2.158 241 D HA -0.290 4.355 4.640 0.008 0.000 0.197 241 D C 1.933 178.207 176.300 -0.044 0.000 0.995 241 D CA 1.792 55.768 54.000 -0.040 0.000 0.846 241 D CB -0.397 40.381 40.800 -0.037 0.000 0.941 241 D HN 0.502 nan 8.370 nan 0.000 0.456 242 Q N 0.240 120.026 119.800 -0.023 0.000 2.230 242 Q HA 0.002 4.346 4.340 0.008 0.000 0.202 242 Q C 2.532 178.524 176.000 -0.013 0.000 0.963 242 Q CA 0.462 56.253 55.803 -0.020 0.000 0.866 242 Q CB -0.074 28.659 28.738 -0.009 0.000 0.931 242 Q HN 0.373 nan 8.270 nan 0.000 0.452 243 V N 0.224 120.137 119.914 -0.002 0.000 3.444 243 V HA -0.063 4.061 4.120 0.008 0.000 0.271 243 V C 1.693 177.792 176.094 0.008 0.000 1.188 243 V CA 0.801 63.110 62.300 0.014 0.000 1.168 243 V CB -0.206 31.638 31.823 0.034 0.000 0.810 243 V HN 0.018 nan 8.190 nan 0.000 0.500 244 V N -1.936 117.958 119.914 -0.032 0.000 3.432 244 V HA 0.226 4.351 4.120 0.008 0.000 0.298 244 V C 1.452 177.486 176.094 -0.099 0.000 1.464 244 V CA 0.426 62.677 62.300 -0.082 0.000 1.046 244 V CB 1.165 32.865 31.823 -0.206 0.000 0.887 244 V HN 0.336 nan 8.190 nan 0.000 0.441 245 V N -0.081 119.794 119.914 -0.065 0.000 2.721 245 V HA 0.078 4.203 4.120 0.008 0.000 0.236 245 V C 2.334 178.409 176.094 -0.031 0.000 1.116 245 V CA 0.939 63.206 62.300 -0.055 0.000 1.148 245 V CB -0.204 31.589 31.823 -0.050 0.000 0.886 245 V HN 0.328 nan 8.190 nan 0.000 0.490 246 R N 0.818 121.306 120.500 -0.020 0.000 2.152 246 R HA -0.075 4.270 4.340 0.008 0.000 0.232 246 R C 2.302 178.600 176.300 -0.003 0.000 1.117 246 R CA 1.383 57.478 56.100 -0.009 0.000 0.981 246 R CB -0.736 29.561 30.300 -0.004 0.000 0.870 246 R HN 0.588 nan 8.270 nan 0.000 0.451 247 G N 1.506 110.305 108.800 -0.001 0.000 2.459 247 G HA2 -0.260 3.705 3.960 0.008 0.000 0.217 247 G HA3 -0.260 3.705 3.960 0.008 0.000 0.217 247 G C 1.410 176.311 174.900 0.001 0.000 1.183 247 G CA 0.891 45.995 45.100 0.007 0.000 0.776 247 G HN 0.189 nan 8.290 nan 0.000 0.552 248 I N 0.715 121.279 120.570 -0.010 0.000 2.286 248 I HA -0.140 4.034 4.170 0.008 0.000 0.248 248 I C 2.408 178.519 176.117 -0.010 0.000 1.115 248 I CA 1.523 62.816 61.300 -0.012 0.000 1.392 248 I CB -0.269 37.715 38.000 -0.026 0.000 1.065 248 I HN 0.138 nan 8.210 nan 0.000 0.418 249 D N 0.663 121.057 120.400 -0.010 0.000 2.103 249 D HA -0.144 4.501 4.640 0.008 0.000 0.199 249 D C 2.119 178.417 176.300 -0.002 0.000 0.978 249 D CA 1.553 55.549 54.000 -0.007 0.000 0.829 249 D CB 0.038 40.834 40.800 -0.008 0.000 0.981 249 D HN 0.112 nan 8.370 nan 0.000 0.464 250 T N 0.531 115.086 114.554 0.001 0.000 2.788 250 T HA -0.136 4.219 4.350 0.008 0.000 0.268 250 T C 1.696 176.397 174.700 0.002 0.000 1.044 250 T CA 0.803 62.906 62.100 0.005 0.000 1.139 250 T CB -0.266 68.608 68.868 0.009 0.000 0.867 250 T HN 0.079 nan 8.240 nan 0.000 0.454 251 L N 1.230 122.453 121.223 0.000 0.000 2.056 251 L HA 0.031 4.376 4.340 0.008 0.000 0.207 251 L C 2.489 179.357 176.870 -0.004 0.000 1.078 251 L CA 1.721 56.560 54.840 -0.002 0.000 0.749 251 L CB -0.995 41.063 42.059 -0.002 0.000 0.901 251 L HN 0.246 nan 8.230 nan 0.000 0.433 252 Q N -0.503 119.295 119.800 -0.004 0.000 2.050 252 Q HA -0.241 4.104 4.340 0.008 0.000 0.202 252 Q C 2.190 178.188 176.000 -0.003 0.000 0.980 252 Q CA 1.831 57.632 55.803 -0.004 0.000 0.840 252 Q CB -0.076 28.659 28.738 -0.005 0.000 0.898 252 Q HN 0.484 nan 8.270 nan 0.000 0.424 253 K N 0.131 120.530 120.400 -0.002 0.000 2.152 253 K HA -0.147 4.178 4.320 0.008 0.000 0.206 253 K C 2.140 178.738 176.600 -0.003 0.000 1.048 253 K CA 1.325 57.612 56.287 -0.001 0.000 0.933 253 K CB 0.061 32.563 32.500 0.003 0.000 0.721 253 K HN 0.175 nan 8.250 nan 0.000 0.447 254 K N 0.365 120.762 120.400 -0.005 0.000 2.007 254 K HA -0.064 4.261 4.320 0.008 0.000 0.206 254 K C 2.087 178.682 176.600 -0.009 0.000 1.047 254 K CA 0.988 57.270 56.287 -0.009 0.000 0.937 254 K CB -0.103 32.391 32.500 -0.010 0.000 0.718 254 K HN -0.095 nan 8.250 nan 0.000 0.438 255 V N 1.775 121.685 119.914 -0.007 0.000 2.324 255 V HA -0.298 3.827 4.120 0.008 0.000 0.250 255 V C 2.325 178.415 176.094 -0.006 0.000 1.060 255 V CA 2.178 64.473 62.300 -0.007 0.000 1.042 255 V CB -0.772 31.048 31.823 -0.005 0.000 0.650 255 V HN 0.386 nan 8.190 nan 0.000 0.450 256 A N 0.428 123.245 122.820 -0.005 0.000 2.125 256 A HA -0.155 4.169 4.320 0.008 0.000 0.219 256 A C 2.441 180.022 177.584 -0.006 0.000 1.156 256 A CA 1.820 53.854 52.037 -0.004 0.000 0.671 256 A CB -0.549 18.449 19.000 -0.003 0.000 0.794 256 A HN 0.720 nan 8.150 nan 0.000 0.459 257 S N -0.777 114.918 115.700 -0.008 0.000 2.461 257 S HA -0.016 4.459 4.470 0.008 0.000 0.228 257 S C 1.575 176.168 174.600 -0.011 0.000 1.005 257 S CA 0.977 59.171 58.200 -0.010 0.000 0.942 257 S CB -0.449 62.742 63.200 -0.015 0.000 0.776 257 S HN 0.258 nan 8.310 nan 0.000 0.514 258 I N 1.421 121.985 120.570 -0.010 0.000 2.233 258 I HA 0.036 4.210 4.170 0.008 0.000 0.243 258 I C 2.299 178.412 176.117 -0.007 0.000 1.093 258 I CA 0.616 61.911 61.300 -0.009 0.000 1.380 258 I CB -0.725 37.270 38.000 -0.008 0.000 1.067 258 I HN 0.264 nan 8.210 nan 0.000 0.413 259 L N -0.241 120.978 121.223 -0.005 0.000 1.997 259 L HA -0.256 4.089 4.340 0.008 0.000 0.216 259 L C 2.335 179.203 176.870 -0.004 0.000 1.074 259 L CA 1.843 56.680 54.840 -0.004 0.000 0.763 259 L CB -0.601 41.456 42.059 -0.003 0.000 0.890 259 L HN 0.172 nan 8.230 nan 0.000 0.434 260 L N -0.771 120.449 121.223 -0.005 0.000 2.191 260 L HA -0.112 4.233 4.340 0.008 0.000 0.212 260 L C 2.395 179.262 176.870 -0.005 0.000 1.103 260 L CA 1.731 56.568 54.840 -0.004 0.000 0.769 260 L CB -0.746 41.310 42.059 -0.005 0.000 0.908 260 L HN 0.335 nan 8.230 nan 0.000 0.438 261 A N -1.455 121.361 122.820 -0.007 0.000 2.119 261 A HA -0.032 4.293 4.320 0.008 0.000 0.217 261 A C 2.113 179.694 177.584 -0.006 0.000 1.153 261 A CA 1.146 53.179 52.037 -0.007 0.000 0.692 261 A CB -0.439 18.555 19.000 -0.009 0.000 0.799 261 A HN 0.456 nan 8.150 nan 0.000 0.458 262 L N -1.432 119.788 121.223 -0.005 0.000 2.221 262 L HA -0.028 4.317 4.340 0.008 0.000 0.202 262 L C 2.502 179.370 176.870 -0.003 0.000 1.074 262 L CA 1.333 56.171 54.840 -0.004 0.000 0.795 262 L CB -0.666 41.391 42.059 -0.003 0.000 0.960 262 L HN 0.253 nan 8.230 nan 0.000 0.458 263 T N -0.902 113.650 114.554 -0.003 0.000 2.915 263 T HA -0.186 4.169 4.350 0.008 0.000 0.269 263 T C 1.515 176.214 174.700 -0.002 0.000 1.071 263 T CA 1.039 63.138 62.100 -0.002 0.000 1.132 263 T CB -0.175 68.692 68.868 -0.002 0.000 0.878 263 T HN 0.345 nan 8.240 nan 0.000 0.479 264 Q N -0.349 119.449 119.800 -0.002 0.000 2.282 264 Q HA 0.389 4.734 4.340 0.008 0.000 0.205 264 Q C 1.628 177.626 176.000 -0.002 0.000 0.915 264 Q CA 0.072 55.874 55.803 -0.002 0.000 0.949 264 Q CB 0.062 28.799 28.738 -0.003 0.000 1.035 264 Q HN 0.495 nan 8.270 nan 0.000 0.484 265 M N -1.033 118.565 119.600 -0.002 0.000 2.312 265 M HA 0.092 4.577 4.480 0.008 0.000 0.260 265 M C -0.129 176.170 176.300 -0.002 0.000 1.253 265 M CA 0.331 55.629 55.300 -0.003 0.000 1.114 265 M CB 1.035 33.633 32.600 -0.003 0.000 1.660 265 M HN -0.079 nan 8.290 nan 0.000 0.581 266 D N 1.667 122.066 120.400 -0.002 0.000 2.348 266 D HA -0.066 4.579 4.640 0.008 0.000 0.248 266 D C 1.423 177.722 176.300 -0.001 0.000 1.142 266 D CA 0.411 54.410 54.000 -0.001 0.000 0.904 266 D CB 0.160 40.960 40.800 -0.001 0.000 0.901 266 D HN 0.463 nan 8.370 nan 0.000 0.523 267 Q N 0.229 120.029 119.800 -0.001 0.000 2.083 267 Q HA -0.028 4.317 4.340 0.008 0.000 0.198 267 Q C 0.727 176.726 176.000 -0.001 0.000 0.969 267 Q CA 0.892 56.695 55.803 -0.001 0.000 0.838 267 Q CB 0.287 29.025 28.738 -0.001 0.000 0.900 267 Q HN 0.462 nan 8.270 nan 0.000 0.436 268 D N 0.000 120.399 120.400 -0.001 0.000 6.856 268 D HA 0.000 4.645 4.640 0.008 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683