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 2ja6_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 E N 1.300 121.501 120.200 0.001 0.000 2.455 3 E HA 0.558 4.909 4.350 0.000 0.000 0.259 3 E C 0.136 176.737 176.600 0.001 0.000 1.245 3 E CA 0.477 56.878 56.400 0.002 0.000 1.013 3 E CB 0.219 29.920 29.700 0.003 0.000 0.978 3 E HN 0.516 nan 8.360 nan 0.000 0.479 4 E N -2.045 118.157 120.200 0.002 0.000 2.037 4 E HA 0.079 4.429 4.350 0.000 0.000 0.242 4 E C -0.139 176.463 176.600 0.004 0.000 2.220 4 E CA 0.054 56.455 56.400 0.002 0.000 1.508 4 E CB -0.809 28.890 29.700 -0.001 0.000 1.129 4 E HN 0.491 nan 8.360 nan 0.000 0.729 5 G N 0.667 109.469 108.800 0.004 0.000 2.467 5 G HA2 0.300 4.260 3.960 0.000 0.000 0.243 5 G HA3 0.300 4.260 3.960 0.000 0.000 0.243 5 G C -2.158 172.748 174.900 0.010 0.000 1.521 5 G CA -0.100 45.004 45.100 0.008 0.000 1.055 5 G HN 0.395 nan 8.290 nan 0.000 0.553 6 P HA -0.088 nan 4.420 nan 0.000 0.258 6 P C -0.629 176.680 177.300 0.015 0.000 1.136 6 P CA 1.182 64.296 63.100 0.023 0.000 0.761 6 P CB 0.154 31.868 31.700 0.023 0.000 0.724 7 Q N 1.051 120.864 119.800 0.022 0.000 2.351 7 Q HA 0.614 4.954 4.340 0.000 0.000 0.273 7 Q C -0.345 175.666 176.000 0.018 0.000 1.077 7 Q CA -1.255 54.555 55.803 0.011 0.000 0.843 7 Q CB 2.265 31.010 28.738 0.012 0.000 1.367 7 Q HN 0.196 nan 8.270 nan 0.000 0.449 8 V N 0.623 120.532 119.914 -0.008 0.000 2.994 8 V HA 0.486 4.606 4.120 0.000 0.000 0.318 8 V C -0.370 175.737 176.094 0.021 0.000 1.085 8 V CA -0.801 61.493 62.300 -0.010 0.000 0.998 8 V CB 1.863 33.600 31.823 -0.144 0.000 1.063 8 V HN 0.726 nan 8.190 nan 0.000 0.447 9 K N 1.550 121.990 120.400 0.067 0.000 3.439 9 K HA 0.430 4.750 4.320 0.000 0.000 0.170 9 K C -0.732 175.941 176.600 0.121 0.000 1.035 9 K CA -0.351 55.988 56.287 0.086 0.000 0.794 9 K CB 0.695 33.259 32.500 0.106 0.000 0.795 9 K HN 0.579 nan 8.250 nan 0.000 0.519 10 I N 1.721 122.352 120.570 0.102 0.000 3.359 10 I HA -0.337 3.833 4.170 0.000 0.000 0.356 10 I C 1.188 177.389 176.117 0.140 0.000 1.184 10 I CA 0.994 62.381 61.300 0.145 0.000 1.514 10 I CB -0.115 37.930 38.000 0.076 0.000 1.274 10 I HN 0.317 nan 8.210 nan 0.000 0.488 11 R N 4.832 125.423 120.500 0.152 0.000 2.103 11 R HA 0.297 4.638 4.340 0.000 0.000 0.155 11 R C 0.004 176.367 176.300 0.106 0.000 1.173 11 R CA -0.841 55.333 56.100 0.123 0.000 1.504 11 R CB 0.201 30.547 30.300 0.077 0.000 1.742 11 R HN 0.561 nan 8.270 nan 0.000 0.595 12 E N 0.122 120.374 120.200 0.088 0.000 2.508 12 E HA 0.134 4.484 4.350 0.000 0.000 0.266 12 E C -0.959 175.688 176.600 0.079 0.000 1.010 12 E CA 0.323 56.767 56.400 0.074 0.000 0.955 12 E CB 0.500 30.236 29.700 0.059 0.000 0.946 12 E HN 0.448 nan 8.360 nan 0.000 0.454 13 A N 2.001 124.861 122.820 0.067 0.000 2.488 13 A HA 0.548 4.868 4.320 0.000 0.000 0.295 13 A C -0.534 177.081 177.584 0.051 0.000 1.045 13 A CA -0.455 51.623 52.037 0.068 0.000 0.703 13 A CB 1.524 20.565 19.000 0.068 0.000 1.271 13 A HN 0.578 nan 8.150 nan 0.000 0.400 14 S N 1.399 117.129 115.700 0.050 0.000 3.331 14 S HA 0.521 4.991 4.470 0.000 0.000 0.316 14 S C 0.795 175.417 174.600 0.036 0.000 1.104 14 S CA 0.123 58.346 58.200 0.038 0.000 0.977 14 S CB 0.871 64.092 63.200 0.034 0.000 1.370 14 S HN 0.770 nan 8.310 nan 0.000 0.731 15 K N -0.004 120.414 120.400 0.030 0.000 2.379 15 K HA 0.152 4.472 4.320 0.000 0.000 0.194 15 K C -0.518 176.100 176.600 0.029 0.000 1.031 15 K CA 0.735 57.038 56.287 0.026 0.000 1.037 15 K CB -0.009 32.503 32.500 0.019 0.000 0.824 15 K HN 0.567 nan 8.250 nan 0.000 0.516 16 D N 0.536 120.956 120.400 0.033 0.000 2.760 16 D HA 0.193 4.833 4.640 0.000 0.000 0.314 16 D C -0.925 175.400 176.300 0.041 0.000 1.464 16 D CA -0.189 53.831 54.000 0.034 0.000 0.797 16 D CB 0.449 41.265 40.800 0.027 0.000 1.149 16 D HN 0.076 nan 8.370 nan 0.000 0.455 17 N N -0.270 118.461 118.700 0.052 0.000 3.265 17 N HA 0.181 4.921 4.740 0.000 0.000 0.235 17 N C -1.054 174.510 175.510 0.090 0.000 1.343 17 N CA -0.359 52.729 53.050 0.063 0.000 0.904 17 N CB 2.603 41.120 38.487 0.050 0.000 1.492 17 N HN -0.247 nan 8.380 nan 0.000 0.504 18 V N 0.529 120.519 119.914 0.126 0.000 3.301 18 V HA 0.039 4.159 4.120 0.000 0.000 0.477 18 V C -0.409 175.849 176.094 0.273 0.000 1.564 18 V CA -0.578 61.846 62.300 0.206 0.000 1.946 18 V CB 0.605 32.586 31.823 0.262 0.000 1.281 18 V HN 0.642 nan 8.190 nan 0.000 0.655 19 D N 2.833 123.308 120.400 0.125 0.000 2.648 19 D HA 0.121 4.761 4.640 0.000 0.000 0.229 19 D C -0.374 176.023 176.300 0.161 0.000 1.119 19 D CA 1.037 55.060 54.000 0.039 0.000 0.850 19 D CB 0.442 41.253 40.800 0.019 0.000 1.169 19 D HN 0.395 nan 8.370 nan 0.000 0.489 20 F N 1.078 121.040 119.950 0.019 0.000 2.773 20 F HA 0.535 5.062 4.527 0.000 0.000 0.314 20 F C -1.613 174.183 175.800 -0.006 0.000 1.160 20 F CA -1.281 56.726 58.000 0.010 0.000 0.920 20 F CB 0.761 39.772 39.000 0.018 0.000 1.323 20 F HN 0.095 nan 8.300 nan 0.000 0.457 21 I N 2.888 123.666 120.570 0.348 0.000 2.382 21 I HA 0.411 4.581 4.170 0.000 0.000 0.286 21 I C -1.266 175.003 176.117 0.253 0.000 1.002 21 I CA -0.694 60.685 61.300 0.133 0.000 1.135 21 I CB 1.752 39.763 38.000 0.018 0.000 1.288 21 I HN 0.581 nan 8.210 nan 0.000 0.448 22 L N 7.314 128.688 121.223 0.252 0.000 2.264 22 L HA 0.481 4.821 4.340 0.000 0.000 0.289 22 L C -0.022 176.949 176.870 0.169 0.000 1.044 22 L CA 0.221 55.223 54.840 0.270 0.000 0.807 22 L CB 0.977 43.262 42.059 0.376 0.000 1.192 22 L HN 0.698 nan 8.230 nan 0.000 0.425 23 S N 2.413 118.179 115.700 0.110 0.000 2.570 23 S HA 0.508 4.978 4.470 0.000 0.000 0.286 23 S C -0.205 174.439 174.600 0.073 0.000 1.099 23 S CA -0.774 57.463 58.200 0.062 0.000 0.913 23 S CB 1.551 64.751 63.200 0.000 0.000 1.085 23 S HN 0.723 nan 8.310 nan 0.000 0.480 24 N N -0.661 118.076 118.700 0.061 0.000 2.753 24 N HA -0.158 4.583 4.740 0.000 0.000 0.252 24 N C -0.527 175.032 175.510 0.083 0.000 1.071 24 N CA 0.857 53.939 53.050 0.055 0.000 0.690 24 N CB -1.776 36.730 38.487 0.031 0.000 0.906 24 N HN 1.519 nan 8.380 nan 0.000 0.552 25 V N -2.976 117.027 119.914 0.148 0.000 3.181 25 V HA 0.757 4.877 4.120 0.000 0.000 0.308 25 V C -0.243 175.938 176.094 0.145 0.000 1.214 25 V CA -1.060 61.309 62.300 0.115 0.000 1.053 25 V CB 1.932 33.798 31.823 0.070 0.000 1.069 25 V HN 0.149 nan 8.190 nan 0.000 0.441 26 D N 1.194 121.630 120.400 0.060 0.000 2.256 26 D HA 0.438 5.078 4.640 0.000 0.000 0.250 26 D C 0.857 177.161 176.300 0.007 0.000 1.093 26 D CA -0.427 53.610 54.000 0.062 0.000 0.882 26 D CB 1.676 42.492 40.800 0.026 0.000 1.185 26 D HN 0.661 nan 8.370 nan 0.000 0.437 27 L N 3.401 124.683 121.223 0.097 0.000 1.997 27 L HA -0.275 4.065 4.340 0.000 0.000 0.216 27 L C 1.973 178.774 176.870 -0.114 0.000 1.074 27 L CA 2.374 57.197 54.840 -0.028 0.000 0.763 27 L CB -1.015 41.115 42.059 0.118 0.000 0.890 27 L HN 0.564 nan 8.230 nan 0.000 0.434 28 A N -0.298 122.503 122.820 -0.031 0.000 1.883 28 A HA -0.448 3.872 4.320 0.000 0.000 0.222 28 A C 2.490 180.023 177.584 -0.085 0.000 1.339 28 A CA 3.441 55.454 52.037 -0.041 0.000 0.692 28 A CB -1.232 17.757 19.000 -0.018 0.000 0.845 28 A HN 0.702 nan 8.150 nan 0.000 0.467 29 M N -0.642 118.907 119.600 -0.086 0.000 2.108 29 M HA -0.224 4.256 4.480 0.000 0.000 0.257 29 M C 2.167 178.387 176.300 -0.132 0.000 1.071 29 M CA 2.319 57.565 55.300 -0.090 0.000 1.093 29 M CB -0.325 32.234 32.600 -0.067 0.000 1.345 29 M HN 0.519 nan 8.290 nan 0.000 0.403 30 A N 0.475 123.138 122.820 -0.263 0.000 1.851 30 A HA -0.272 4.048 4.320 0.000 0.000 0.216 30 A C 1.834 179.367 177.584 -0.084 0.000 1.195 30 A CA 2.413 54.287 52.037 -0.272 0.000 0.622 30 A CB -1.352 17.142 19.000 -0.844 0.000 0.831 30 A HN 0.729 nan 8.150 nan 0.000 0.444 31 N N -0.250 118.345 118.700 -0.174 0.000 2.039 31 N HA -0.148 4.593 4.740 0.000 0.000 0.193 31 N C 1.843 177.232 175.510 -0.201 0.000 1.044 31 N CA 2.176 55.012 53.050 -0.357 0.000 0.847 31 N CB -0.312 37.987 38.487 -0.314 0.000 1.030 31 N HN 0.357 nan 8.380 nan 0.000 0.422 32 S N 0.375 115.998 115.700 -0.128 0.000 2.406 32 S HA -0.253 4.217 4.470 0.000 0.000 0.242 32 S C 1.733 176.293 174.600 -0.067 0.000 1.079 32 S CA 1.625 59.775 58.200 -0.082 0.000 1.133 32 S CB -0.921 62.243 63.200 -0.059 0.000 1.005 32 S HN 0.441 nan 8.310 nan 0.000 0.443 33 L N 2.339 123.530 121.223 -0.054 0.000 1.955 33 L HA -0.124 4.216 4.340 0.000 0.000 0.213 33 L C 2.330 179.185 176.870 -0.025 0.000 1.072 33 L CA 2.370 57.199 54.840 -0.018 0.000 0.755 33 L CB -1.194 40.875 42.059 0.017 0.000 0.888 33 L HN 0.305 nan 8.230 nan 0.000 0.432 34 R N -0.405 120.064 120.500 -0.051 0.000 2.227 34 R HA -0.327 4.013 4.340 0.000 0.000 0.246 34 R C 2.302 178.558 176.300 -0.073 0.000 1.119 34 R CA 3.018 59.067 56.100 -0.085 0.000 0.930 34 R CB -0.440 29.686 30.300 -0.290 0.000 0.912 34 R HN 0.535 nan 8.270 nan 0.000 0.435 35 R N -0.133 120.309 120.500 -0.097 0.000 2.080 35 R HA -0.108 4.233 4.340 0.000 0.000 0.236 35 R C 2.461 178.746 176.300 -0.025 0.000 1.137 35 R CA 1.854 57.917 56.100 -0.062 0.000 0.943 35 R CB -0.888 29.372 30.300 -0.067 0.000 0.846 35 R HN 0.143 nan 8.270 nan 0.000 0.431 36 V N 2.209 122.110 119.914 -0.022 0.000 2.250 36 V HA -0.362 3.758 4.120 0.000 0.000 0.253 36 V C 2.564 178.665 176.094 0.012 0.000 1.065 36 V CA 2.339 64.637 62.300 -0.003 0.000 1.039 36 V CB -0.621 31.201 31.823 -0.002 0.000 0.647 36 V HN 0.341 nan 8.190 nan 0.000 0.446 37 M N -0.933 118.677 119.600 0.016 0.000 2.080 37 M HA -0.199 4.281 4.480 0.000 0.000 0.260 37 M C 2.210 178.530 176.300 0.033 0.000 1.068 37 M CA 2.148 57.468 55.300 0.033 0.000 1.109 37 M CB -0.630 31.999 32.600 0.048 0.000 1.342 37 M HN 0.283 nan 8.290 nan 0.000 0.405 38 I N -0.061 120.523 120.570 0.022 0.000 2.099 38 I HA -0.278 3.893 4.170 0.000 0.000 0.239 38 I C 2.470 178.612 176.117 0.042 0.000 1.066 38 I CA 1.760 63.076 61.300 0.027 0.000 1.324 38 I CB -0.504 37.501 38.000 0.010 0.000 1.037 38 I HN 0.316 nan 8.210 nan 0.000 0.401 39 A N -0.582 122.261 122.820 0.037 0.000 2.127 39 A HA 0.095 4.415 4.320 0.000 0.000 0.204 39 A C 1.740 179.356 177.584 0.054 0.000 1.243 39 A CA -0.022 52.047 52.037 0.054 0.000 0.887 39 A CB 0.012 19.041 19.000 0.048 0.000 0.933 39 A HN 0.351 nan 8.150 nan 0.000 0.479 40 E N -0.096 120.125 120.200 0.035 0.000 2.463 40 E HA 0.235 4.585 4.350 0.000 0.000 0.193 40 E C -0.616 176.004 176.600 0.033 0.000 1.041 40 E CA -0.173 56.245 56.400 0.031 0.000 0.879 40 E CB 0.298 30.008 29.700 0.017 0.000 0.997 40 E HN 0.534 nan 8.360 nan 0.000 0.478 41 I N 3.340 123.932 120.570 0.037 0.000 2.337 41 I HA 0.133 4.304 4.170 0.000 0.000 0.291 41 I C -2.255 173.876 176.117 0.023 0.000 1.046 41 I CA -2.298 59.021 61.300 0.031 0.000 1.324 41 I CB 0.553 38.574 38.000 0.035 0.000 1.409 41 I HN -0.302 nan 8.210 nan 0.000 0.494 42 P HA 0.046 nan 4.420 nan 0.000 0.262 42 P C -0.551 176.720 177.300 -0.048 0.000 1.182 42 P CA 0.492 63.549 63.100 -0.073 0.000 0.761 42 P CB 0.598 32.234 31.700 -0.106 0.000 0.795 43 T N 2.078 116.603 114.554 -0.049 0.000 2.654 43 T HA 0.654 5.004 4.350 0.000 0.000 0.289 43 T C -0.989 173.757 174.700 0.077 0.000 1.062 43 T CA -0.581 61.553 62.100 0.057 0.000 1.041 43 T CB 0.817 69.796 68.868 0.186 0.000 1.417 43 T HN 0.265 nan 8.240 nan 0.000 0.510 44 L N 0.131 121.455 121.223 0.169 0.000 2.371 44 L HA 0.931 5.271 4.340 0.000 0.000 0.262 44 L C -1.560 175.458 176.870 0.246 0.000 1.006 44 L CA -0.450 54.508 54.840 0.196 0.000 0.818 44 L CB 1.670 43.774 42.059 0.075 0.000 1.354 44 L HN 1.001 nan 8.230 nan 0.000 0.415 45 A N 3.386 126.365 122.820 0.264 0.000 2.567 45 A HA 0.518 4.838 4.320 0.000 0.000 0.291 45 A C -1.424 176.173 177.584 0.022 0.000 1.048 45 A CA -0.692 51.367 52.037 0.037 0.000 0.661 45 A CB 0.610 19.452 19.000 -0.264 0.000 1.288 45 A HN 0.637 nan 8.150 nan 0.000 0.424 46 I N 1.076 121.603 120.570 -0.073 0.000 2.517 46 I HA 0.177 4.347 4.170 0.000 0.000 0.285 46 I C 0.241 176.314 176.117 -0.074 0.000 1.106 46 I CA 0.753 62.022 61.300 -0.052 0.000 1.402 46 I CB 0.673 38.633 38.000 -0.067 0.000 1.399 46 I HN 0.772 nan 8.210 nan 0.000 0.535 47 D N 3.932 124.338 120.400 0.010 0.000 2.673 47 D HA 0.171 4.811 4.640 0.000 0.000 0.278 47 D C -0.466 175.857 176.300 0.038 0.000 1.393 47 D CA 0.002 54.032 54.000 0.050 0.000 0.805 47 D CB 0.576 41.530 40.800 0.256 0.000 1.110 47 D HN 0.375 nan 8.370 nan 0.000 0.476 48 S N 0.041 115.741 115.700 -0.000 0.000 2.388 48 S HA 0.247 4.717 4.470 0.000 0.000 0.279 48 S C -1.549 173.038 174.600 -0.022 0.000 0.987 48 S CA -0.655 57.538 58.200 -0.013 0.000 0.993 48 S CB 0.180 63.355 63.200 -0.043 0.000 1.207 48 S HN -0.050 nan 8.310 nan 0.000 0.425 49 V N 4.431 124.340 119.914 -0.009 0.000 2.547 49 V HA 0.570 4.690 4.120 0.000 0.000 0.299 49 V C 0.522 176.613 176.094 -0.004 0.000 1.040 49 V CA -0.481 61.814 62.300 -0.008 0.000 0.913 49 V CB 1.866 33.688 31.823 -0.001 0.000 0.992 49 V HN 0.883 nan 8.190 nan 0.000 0.449 50 E N 2.129 122.326 120.200 -0.005 0.000 3.388 50 E HA 0.261 4.611 4.350 0.000 0.000 0.214 50 E C -0.655 175.944 176.600 -0.002 0.000 1.040 50 E CA -0.319 56.081 56.400 -0.000 0.000 1.327 50 E CB 1.192 30.894 29.700 0.004 0.000 1.243 50 E HN 0.609 nan 8.360 nan 0.000 0.444 51 V N 2.247 122.159 119.914 -0.003 0.000 2.798 51 V HA -0.229 3.891 4.120 0.000 0.000 0.295 51 V C 1.487 177.575 176.094 -0.010 0.000 1.066 51 V CA 1.290 63.586 62.300 -0.008 0.000 1.244 51 V CB -0.024 31.797 31.823 -0.004 0.000 0.829 51 V HN 0.593 nan 8.190 nan 0.000 0.464 52 E N 3.445 123.635 120.200 -0.016 0.000 2.065 52 E HA 0.013 4.363 4.350 0.000 0.000 0.191 52 E C 0.385 176.967 176.600 -0.029 0.000 0.960 52 E CA 1.028 57.416 56.400 -0.019 0.000 0.824 52 E CB 0.549 30.237 29.700 -0.021 0.000 0.793 52 E HN 0.757 nan 8.360 nan 0.000 0.459 53 T N 0.414 114.943 114.554 -0.042 0.000 2.916 53 T HA 0.429 4.779 4.350 0.000 0.000 0.298 53 T C -1.311 173.352 174.700 -0.062 0.000 1.031 53 T CA -0.835 61.230 62.100 -0.057 0.000 0.993 53 T CB 1.561 70.378 68.868 -0.084 0.000 1.045 53 T HN 0.179 nan 8.240 nan 0.000 0.454 54 N N 0.277 118.944 118.700 -0.055 0.000 2.406 54 N HA 0.433 5.173 4.740 0.000 0.000 0.283 54 N C -0.498 174.986 175.510 -0.043 0.000 1.074 54 N CA -0.611 52.409 53.050 -0.050 0.000 0.916 54 N CB 1.645 40.114 38.487 -0.030 0.000 1.639 54 N HN 0.437 nan 8.380 nan 0.000 0.485 55 T N 0.356 114.883 114.554 -0.046 0.000 3.192 55 T HA 0.176 4.526 4.350 0.000 0.000 0.295 55 T C 0.333 175.021 174.700 -0.021 0.000 0.947 55 T CA -0.041 62.040 62.100 -0.032 0.000 0.916 55 T CB -0.082 68.763 68.868 -0.039 0.000 1.169 55 T HN 0.569 nan 8.240 nan 0.000 0.540 56 T N 1.834 116.373 114.554 -0.026 0.000 2.718 56 T HA 0.111 4.461 4.350 0.000 0.000 0.377 56 T C 1.735 176.428 174.700 -0.010 0.000 1.072 56 T CA -0.034 62.051 62.100 -0.025 0.000 1.065 56 T CB 0.296 69.138 68.868 -0.044 0.000 1.194 56 T HN 0.021 nan 8.240 nan 0.000 0.517 57 V N -0.821 119.085 119.914 -0.012 0.000 3.661 57 V HA 0.218 4.338 4.120 0.000 0.000 0.271 57 V C 0.520 176.637 176.094 0.038 0.000 1.315 57 V CA 0.040 62.347 62.300 0.011 0.000 1.072 57 V CB -0.379 31.448 31.823 0.008 0.000 0.830 57 V HN 0.484 nan 8.190 nan 0.000 0.443 58 L N 1.843 123.067 121.223 0.001 0.000 2.331 58 L HA 0.596 4.937 4.340 0.000 0.000 0.278 58 L C 0.644 177.579 176.870 0.108 0.000 1.106 58 L CA 0.330 55.189 54.840 0.031 0.000 0.824 58 L CB 0.880 42.808 42.059 -0.219 0.000 1.142 58 L HN 0.270 nan 8.230 nan 0.000 0.443 59 A N 2.863 125.831 122.820 0.246 0.000 2.371 59 A HA 0.226 4.546 4.320 0.000 0.000 0.257 59 A C 0.973 178.647 177.584 0.151 0.000 1.089 59 A CA -0.362 51.771 52.037 0.160 0.000 0.794 59 A CB 0.158 19.238 19.000 0.133 0.000 1.029 59 A HN 0.855 nan 8.150 nan 0.000 0.488 60 D N 1.043 121.492 120.400 0.081 0.000 2.355 60 D HA -0.294 4.346 4.640 0.000 0.000 0.192 60 D C 1.836 178.190 176.300 0.090 0.000 1.014 60 D CA 2.267 56.304 54.000 0.061 0.000 0.862 60 D CB -0.146 40.675 40.800 0.035 0.000 0.986 60 D HN 0.828 nan 8.370 nan 0.000 0.456 61 E N 0.594 120.847 120.200 0.089 0.000 2.396 61 E HA -0.216 4.134 4.350 0.000 0.000 0.200 61 E C 1.978 178.693 176.600 0.191 0.000 1.023 61 E CA 0.638 57.095 56.400 0.096 0.000 0.857 61 E CB -0.669 29.056 29.700 0.042 0.000 0.775 61 E HN 0.566 nan 8.360 nan 0.000 0.525 62 F N 1.207 121.170 119.950 0.023 0.000 2.053 62 F HA -0.078 4.449 4.527 0.000 0.000 0.292 62 F C 2.423 178.252 175.800 0.049 0.000 1.125 62 F CA 0.650 58.676 58.000 0.043 0.000 1.193 62 F CB -0.005 39.008 39.000 0.021 0.000 0.996 62 F HN -0.128 nan 8.300 nan 0.000 0.470 63 I N 0.853 121.502 120.570 0.132 0.000 2.194 63 I HA -0.403 3.767 4.170 0.000 0.000 0.246 63 I C 2.750 178.888 176.117 0.035 0.000 1.093 63 I CA 1.240 62.520 61.300 -0.033 0.000 1.355 63 I CB -0.865 37.105 38.000 -0.050 0.000 1.046 63 I HN 0.275 nan 8.210 nan 0.000 0.413 64 A N 0.072 122.944 122.820 0.086 0.000 1.884 64 A HA -0.344 3.976 4.320 0.000 0.000 0.219 64 A C 2.293 179.946 177.584 0.115 0.000 1.197 64 A CA 2.307 54.390 52.037 0.077 0.000 0.637 64 A CB -1.348 17.700 19.000 0.081 0.000 0.827 64 A HN 0.614 nan 8.150 nan 0.000 0.450 65 H N -0.205 118.909 119.070 0.073 0.000 2.267 65 H HA -0.171 4.385 4.556 0.000 0.000 0.297 65 H C 2.433 177.773 175.328 0.020 0.000 1.080 65 H CA 1.767 57.854 56.048 0.066 0.000 1.278 65 H CB -0.094 29.748 29.762 0.133 0.000 1.365 65 H HN 0.492 nan 8.280 nan 0.000 0.489 66 R N 0.457 120.895 120.500 -0.103 0.000 2.115 66 R HA -0.196 4.144 4.340 0.000 0.000 0.239 66 R C 2.769 178.957 176.300 -0.186 0.000 1.133 66 R CA 1.712 57.669 56.100 -0.237 0.000 0.935 66 R CB -0.848 29.352 30.300 -0.167 0.000 0.853 66 R HN 0.369 nan 8.270 nan 0.000 0.433 67 L N 0.457 121.615 121.223 -0.109 0.000 2.064 67 L HA -0.239 4.101 4.340 0.000 0.000 0.216 67 L C 2.659 179.455 176.870 -0.122 0.000 1.077 67 L CA 1.701 56.485 54.840 -0.093 0.000 0.766 67 L CB -1.091 40.934 42.059 -0.056 0.000 0.890 67 L HN 0.485 nan 8.230 nan 0.000 0.435 68 G N -0.203 108.511 108.800 -0.143 0.000 2.421 68 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 68 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 68 G C 1.455 176.188 174.900 -0.278 0.000 1.171 68 G CA 0.565 45.535 45.100 -0.217 0.000 0.775 68 G HN 0.175 nan 8.290 nan 0.000 0.543 69 L N 0.990 122.045 121.223 -0.281 0.000 2.083 69 L HA 0.128 4.468 4.340 0.000 0.000 0.209 69 L C 1.559 178.323 176.870 -0.177 0.000 1.083 69 L CA 0.368 55.052 54.840 -0.260 0.000 0.752 69 L CB -0.550 41.340 42.059 -0.281 0.000 0.899 69 L HN 0.138 nan 8.230 nan 0.000 0.433 70 I N 3.471 123.954 120.570 -0.146 0.000 3.138 70 I HA -0.084 4.086 4.170 0.000 0.000 0.286 70 I C -1.579 174.493 176.117 -0.074 0.000 1.194 70 I CA -0.936 60.309 61.300 -0.092 0.000 1.392 70 I CB -0.533 37.423 38.000 -0.073 0.000 1.476 70 I HN 0.084 nan 8.210 nan 0.000 0.579 71 P HA 0.018 nan 4.420 nan 0.000 0.264 71 P C -0.800 176.496 177.300 -0.007 0.000 1.179 71 P CA 0.368 63.448 63.100 -0.033 0.000 0.763 71 P CB 0.858 32.547 31.700 -0.017 0.000 0.806 72 L N 1.271 122.498 121.223 0.007 0.000 2.354 72 L HA 0.391 4.731 4.340 0.000 0.000 0.264 72 L C 0.542 177.439 176.870 0.045 0.000 1.008 72 L CA -1.242 53.614 54.840 0.026 0.000 0.819 72 L CB 1.664 43.732 42.059 0.015 0.000 1.339 72 L HN 0.279 nan 8.230 nan 0.000 0.420 73 Q N 1.253 121.094 119.800 0.068 0.000 2.386 73 Q HA 0.271 4.611 4.340 0.000 0.000 0.282 73 Q C -0.470 175.561 176.000 0.051 0.000 1.050 73 Q CA 0.466 56.314 55.803 0.076 0.000 0.918 73 Q CB 0.813 29.632 28.738 0.135 0.000 1.266 73 Q HN 0.598 nan 8.270 nan 0.000 0.423 74 S N 2.676 118.402 115.700 0.043 0.000 2.552 74 S HA 0.165 4.635 4.470 0.000 0.000 0.183 74 S C 0.169 174.781 174.600 0.020 0.000 0.841 74 S CA -0.455 57.761 58.200 0.028 0.000 1.048 74 S CB -0.664 62.555 63.200 0.032 0.000 1.714 74 S HN 0.763 nan 8.310 nan 0.000 0.488 75 M N 1.185 120.799 119.600 0.024 0.000 2.357 75 M HA 0.176 4.656 4.480 0.000 0.000 0.266 75 M C 0.240 176.546 176.300 0.010 0.000 1.095 75 M CA 1.316 56.627 55.300 0.018 0.000 1.156 75 M CB 0.227 32.840 32.600 0.023 0.000 1.365 75 M HN 0.243 nan 8.290 nan 0.000 0.447 76 D N 0.738 121.144 120.400 0.010 0.000 2.325 76 D HA 0.029 4.669 4.640 0.000 0.000 0.225 76 D C 1.697 177.989 176.300 -0.013 0.000 1.096 76 D CA 0.110 54.111 54.000 0.002 0.000 0.844 76 D CB 0.169 40.975 40.800 0.009 0.000 0.925 76 D HN 0.294 nan 8.370 nan 0.000 0.513 77 I N 1.538 122.095 120.570 -0.021 0.000 2.143 77 I HA -0.287 3.884 4.170 0.000 0.000 0.245 77 I C 1.597 177.671 176.117 -0.072 0.000 1.068 77 I CA 1.446 62.714 61.300 -0.054 0.000 1.326 77 I CB -0.583 37.380 38.000 -0.062 0.000 1.028 77 I HN 0.126 nan 8.210 nan 0.000 0.412 78 E N 0.485 120.656 120.200 -0.048 0.000 2.526 78 E HA -0.196 4.154 4.350 0.000 0.000 0.206 78 E C 0.707 177.292 176.600 -0.026 0.000 1.139 78 E CA 0.173 56.549 56.400 -0.039 0.000 0.913 78 E CB -0.313 29.377 29.700 -0.017 0.000 0.868 78 E HN 0.680 nan 8.360 nan 0.000 0.564 79 Q N 0.031 119.813 119.800 -0.030 0.000 2.275 79 Q HA 0.253 4.593 4.340 0.000 0.000 0.314 79 Q C -0.689 175.302 176.000 -0.016 0.000 0.851 79 Q CA -0.287 55.508 55.803 -0.013 0.000 1.083 79 Q CB 0.259 28.995 28.738 -0.003 0.000 1.341 79 Q HN 0.027 nan 8.270 nan 0.000 0.402 80 L N 1.023 122.223 121.223 -0.039 0.000 2.492 80 L HA 0.398 4.738 4.340 0.000 0.000 0.259 80 L C -0.676 176.160 176.870 -0.057 0.000 1.229 80 L CA -0.004 54.814 54.840 -0.037 0.000 0.903 80 L CB 1.273 43.303 42.059 -0.048 0.000 1.114 80 L HN 0.259 nan 8.230 nan 0.000 0.494 81 E N 1.918 122.117 120.200 -0.001 0.000 2.812 81 E HA -0.155 4.195 4.350 0.000 0.000 0.276 81 E C -0.873 175.756 176.600 0.049 0.000 0.946 81 E CA 0.968 57.397 56.400 0.048 0.000 0.971 81 E CB 0.274 30.027 29.700 0.088 0.000 0.960 81 E HN 0.378 nan 8.360 nan 0.000 0.479 82 Y N 1.789 122.068 120.300 -0.034 0.000 2.526 82 Y HA -0.094 4.456 4.550 0.000 0.000 0.330 82 Y C 1.757 177.633 175.900 -0.040 0.000 1.156 82 Y CA 0.300 58.365 58.100 -0.057 0.000 1.419 82 Y CB 0.648 39.056 38.460 -0.088 0.000 1.250 82 Y HN 0.526 nan 8.280 nan 0.000 0.540 83 S N 2.867 118.643 115.700 0.126 0.000 2.412 83 S HA -0.398 4.072 4.470 0.000 0.000 0.246 83 S C 1.915 176.544 174.600 0.048 0.000 1.073 83 S CA 2.269 60.520 58.200 0.086 0.000 1.186 83 S CB -0.505 62.743 63.200 0.080 0.000 1.084 83 S HN 0.849 nan 8.310 nan 0.000 0.434 84 R N 1.491 122.009 120.500 0.029 0.000 2.388 84 R HA -0.109 4.231 4.340 0.000 0.000 0.233 84 R C 0.533 176.782 176.300 -0.086 0.000 1.156 84 R CA 1.796 57.874 56.100 -0.037 0.000 1.036 84 R CB -0.457 29.801 30.300 -0.069 0.000 0.847 84 R HN 0.360 nan 8.270 nan 0.000 0.483 85 D N -0.467 119.900 120.400 -0.054 0.000 2.479 85 D HA 0.031 4.672 4.640 0.000 0.000 0.221 85 D C -0.104 176.107 176.300 -0.148 0.000 1.104 85 D CA -0.018 53.910 54.000 -0.119 0.000 0.849 85 D CB 0.205 40.985 40.800 -0.033 0.000 1.072 85 D HN 0.216 nan 8.370 nan 0.000 0.502 86 C N 2.157 121.442 119.300 -0.025 0.000 2.555 86 C HA 0.156 4.616 4.460 0.000 0.000 0.385 86 C C 1.551 176.575 174.990 0.056 0.000 1.296 86 C CA -0.493 58.571 59.018 0.077 0.000 1.757 86 C CB -1.849 25.951 27.740 0.102 0.000 2.445 86 C HN 0.115 nan 8.230 nan 0.000 0.571 87 F N 3.994 123.955 119.950 0.018 0.000 2.608 87 F HA -0.013 4.514 4.527 0.000 0.000 0.293 87 F C 1.976 177.782 175.800 0.010 0.000 1.163 87 F CA 0.330 58.337 58.000 0.012 0.000 1.488 87 F CB -1.402 37.602 39.000 0.007 0.000 1.116 87 F HN 0.772 nan 8.300 nan 0.000 0.613 88 C N 0.547 119.940 119.300 0.155 0.000 2.514 88 C HA 0.287 4.747 4.460 0.000 0.000 0.392 88 C C 0.769 175.796 174.990 0.061 0.000 1.294 88 C CA -1.498 57.574 59.018 0.090 0.000 1.957 88 C CB 0.005 27.775 27.740 0.051 0.000 2.541 88 C HN 0.563 nan 8.230 nan 0.000 0.569 89 E N 3.319 123.549 120.200 0.050 0.000 2.603 89 E HA -0.037 4.314 4.350 0.000 0.000 0.242 89 E C 0.642 177.273 176.600 0.052 0.000 1.083 89 E CA 1.302 57.727 56.400 0.042 0.000 0.950 89 E CB -0.078 29.642 29.700 0.034 0.000 0.952 89 E HN 0.972 nan 8.360 nan 0.000 0.498 90 D N 2.978 123.421 120.400 0.073 0.000 3.732 90 D HA -0.291 4.349 4.640 0.000 0.000 0.208 90 D C -0.637 175.801 176.300 0.231 0.000 1.153 90 D CA 2.612 56.692 54.000 0.133 0.000 2.311 90 D CB -1.099 39.798 40.800 0.162 0.000 1.212 90 D HN 1.006 nan 8.370 nan 0.000 0.459 91 H N -1.711 117.378 119.070 0.032 0.000 3.016 91 H HA 0.523 5.079 4.556 0.000 0.000 0.289 91 H C -0.668 174.680 175.328 0.033 0.000 1.224 91 H CA -0.602 55.466 56.048 0.034 0.000 1.485 91 H CB 0.375 30.158 29.762 0.035 0.000 1.999 91 H HN 0.615 nan 8.280 nan 0.000 0.511 92 C N 1.429 120.720 119.300 -0.016 0.000 3.285 92 C HA 0.475 4.935 4.460 0.000 0.000 0.320 92 C C 1.045 176.052 174.990 0.027 0.000 1.411 92 C CA -0.205 58.770 59.018 -0.072 0.000 1.429 92 C CB 1.547 29.263 27.740 -0.040 0.000 1.812 92 C HN 0.988 nan 8.230 nan 0.000 0.454 93 D N 0.170 120.574 120.400 0.008 0.000 2.190 93 D HA -0.188 4.452 4.640 0.000 0.000 0.200 93 D C 1.386 177.704 176.300 0.030 0.000 0.992 93 D CA 1.489 55.504 54.000 0.025 0.000 0.854 93 D CB -0.204 40.601 40.800 0.009 0.000 0.936 93 D HN 0.676 nan 8.370 nan 0.000 0.462 94 K N 0.235 120.653 120.400 0.031 0.000 2.589 94 K HA -0.037 4.283 4.320 0.000 0.000 0.192 94 K C 0.975 177.603 176.600 0.047 0.000 1.029 94 K CA 0.445 56.755 56.287 0.037 0.000 1.031 94 K CB -0.030 32.497 32.500 0.044 0.000 0.821 94 K HN 0.384 nan 8.250 nan 0.000 0.502 95 C N -3.534 115.799 119.300 0.054 0.000 4.202 95 C HA 0.262 4.722 4.460 0.000 0.000 0.333 95 C C -0.261 174.767 174.990 0.063 0.000 2.116 95 C CA -0.334 58.717 59.018 0.055 0.000 1.592 95 C CB -0.407 27.380 27.740 0.077 0.000 2.912 95 C HN 0.139 nan 8.230 nan 0.000 0.558 96 S N 0.119 115.870 115.700 0.084 0.000 2.537 96 S HA 0.774 5.244 4.470 0.000 0.000 0.270 96 S C -1.312 173.334 174.600 0.077 0.000 1.142 96 S CA -0.391 57.865 58.200 0.095 0.000 0.870 96 S CB 1.568 64.873 63.200 0.175 0.000 1.112 96 S HN 0.687 nan 8.310 nan 0.000 0.466 97 V N 2.123 122.064 119.914 0.045 0.000 2.398 97 V HA 0.549 4.669 4.120 0.000 0.000 0.286 97 V C -0.227 175.881 176.094 0.023 0.000 1.026 97 V CA -0.645 61.665 62.300 0.017 0.000 0.868 97 V CB 1.399 33.210 31.823 -0.020 0.000 0.982 97 V HN 0.831 nan 8.190 nan 0.000 0.443 98 V N 5.917 125.849 119.914 0.031 0.000 2.539 98 V HA 0.511 4.631 4.120 0.000 0.000 0.292 98 V C -0.038 176.060 176.094 0.007 0.000 1.045 98 V CA -0.511 61.809 62.300 0.034 0.000 0.945 98 V CB 1.713 33.577 31.823 0.068 0.000 0.993 98 V HN 0.540 nan 8.190 nan 0.000 0.464 99 L N 2.737 123.962 121.223 0.003 0.000 2.301 99 L HA 0.737 5.077 4.340 0.000 0.000 0.264 99 L C -0.026 176.847 176.870 0.004 0.000 1.016 99 L CA -0.256 54.582 54.840 -0.002 0.000 0.821 99 L CB 2.618 44.671 42.059 -0.009 0.000 1.346 99 L HN 0.682 nan 8.230 nan 0.000 0.429 100 T N 1.349 115.907 114.554 0.006 0.000 2.887 100 T HA 0.792 5.142 4.350 0.000 0.000 0.292 100 T C -1.560 173.145 174.700 0.007 0.000 1.087 100 T CA -0.509 61.595 62.100 0.008 0.000 1.009 100 T CB 2.608 71.484 68.868 0.013 0.000 1.203 100 T HN 0.341 nan 8.240 nan 0.000 0.518 101 L N 1.681 122.907 121.223 0.005 0.000 2.705 101 L HA 0.455 4.795 4.340 0.000 0.000 0.260 101 L C -1.879 174.991 176.870 0.001 0.000 0.921 101 L CA -0.122 54.721 54.840 0.005 0.000 0.948 101 L CB 1.910 43.966 42.059 -0.004 0.000 1.427 101 L HN 0.723 nan 8.230 nan 0.000 0.432 102 Q N 3.221 123.028 119.800 0.012 0.000 2.379 102 Q HA 0.971 5.311 4.340 0.000 0.000 0.278 102 Q C -1.522 174.496 176.000 0.030 0.000 1.068 102 Q CA -0.897 54.912 55.803 0.010 0.000 0.816 102 Q CB 2.800 31.549 28.738 0.019 0.000 1.387 102 Q HN 0.852 nan 8.270 nan 0.000 0.413 103 A N 1.817 124.654 122.820 0.028 0.000 2.589 103 A HA 0.814 5.134 4.320 0.000 0.000 0.296 103 A C -2.143 175.508 177.584 0.112 0.000 1.062 103 A CA -0.465 51.614 52.037 0.070 0.000 0.686 103 A CB 1.385 20.407 19.000 0.036 0.000 1.282 103 A HN 0.680 nan 8.150 nan 0.000 0.404 104 F N 1.172 121.123 119.950 0.001 0.000 2.574 104 F HA 0.543 5.070 4.527 0.000 0.000 0.313 104 F C 0.795 176.596 175.800 0.001 0.000 1.130 104 F CA -0.717 57.284 58.000 0.000 0.000 0.936 104 F CB 1.946 40.948 39.000 0.003 0.000 1.219 104 F HN 0.881 nan 8.300 nan 0.000 0.445 105 G N 3.768 112.863 108.800 0.491 0.000 2.778 105 G HA2 0.065 4.025 3.960 0.000 0.000 0.287 105 G HA3 0.065 4.025 3.960 0.000 0.000 0.287 105 G C 0.305 175.216 174.900 0.018 0.000 0.747 105 G CA 0.026 45.241 45.100 0.191 0.000 1.961 105 G HN 0.837 nan 8.290 nan 0.000 0.539 106 E N 1.729 121.895 120.200 -0.057 0.000 2.042 106 E HA -0.040 4.310 4.350 0.000 0.000 0.189 106 E C 2.079 178.629 176.600 -0.082 0.000 0.974 106 E CA 0.666 56.967 56.400 -0.165 0.000 0.806 106 E CB 0.036 29.650 29.700 -0.144 0.000 0.769 106 E HN 0.489 nan 8.360 nan 0.000 0.451 107 S N 0.477 116.156 115.700 -0.034 0.000 2.560 107 S HA -0.009 4.461 4.470 0.000 0.000 0.284 107 S C 0.653 175.247 174.600 -0.011 0.000 1.327 107 S CA -0.195 57.995 58.200 -0.017 0.000 1.055 107 S CB 1.096 64.297 63.200 0.002 0.000 0.868 107 S HN 0.259 nan 8.310 nan 0.000 0.506 108 E N 1.220 121.413 120.200 -0.011 0.000 2.416 108 E HA 0.050 4.400 4.350 0.000 0.000 0.189 108 E C -0.184 176.417 176.600 0.002 0.000 1.091 108 E CA 0.004 56.401 56.400 -0.006 0.000 0.889 108 E CB -0.051 29.644 29.700 -0.009 0.000 1.015 108 E HN 0.773 nan 8.360 nan 0.000 0.479 109 S N -0.437 115.266 115.700 0.005 0.000 2.317 109 S HA 0.131 4.601 4.470 0.000 0.000 0.144 109 S C -0.417 174.191 174.600 0.014 0.000 1.660 109 S CA -0.704 57.501 58.200 0.009 0.000 1.273 109 S CB 0.740 63.944 63.200 0.008 0.000 1.330 109 S HN -0.008 nan 8.310 nan 0.000 0.395 110 T N 2.129 116.690 114.554 0.013 0.000 1.654 110 T HA -0.148 4.202 4.350 0.000 0.000 0.631 110 T C 0.047 174.758 174.700 0.018 0.000 0.940 110 T CA 1.185 63.292 62.100 0.010 0.000 3.353 110 T CB -1.242 67.629 68.868 0.005 0.000 1.933 110 T HN 0.810 nan 8.240 nan 0.000 0.395 111 T N 5.941 120.507 114.554 0.020 0.000 2.806 111 T HA 0.355 4.705 4.350 0.000 0.000 0.290 111 T C 0.687 175.389 174.700 0.003 0.000 0.966 111 T CA -0.729 61.391 62.100 0.034 0.000 1.060 111 T CB 0.766 69.663 68.868 0.050 0.000 0.927 111 T HN 0.544 nan 8.240 nan 0.000 0.485 112 N N 1.312 120.022 118.700 0.016 0.000 2.473 112 N HA 0.464 5.204 4.740 0.000 0.000 0.291 112 N C -0.956 174.464 175.510 -0.151 0.000 1.083 112 N CA -0.723 52.240 53.050 -0.145 0.000 0.951 112 N CB 1.541 39.865 38.487 -0.271 0.000 1.164 112 N HN 0.250 nan 8.380 nan 0.000 0.480 113 V N 3.205 122.942 119.914 -0.294 0.000 2.293 113 V HA 0.271 4.391 4.120 0.000 0.000 0.275 113 V C -0.958 174.975 176.094 -0.268 0.000 1.021 113 V CA -0.588 61.613 62.300 -0.164 0.000 0.815 113 V CB -0.722 31.029 31.823 -0.121 0.000 1.025 113 V HN 0.542 nan 8.190 nan 0.000 0.448 114 Y N 1.867 122.155 120.300 -0.020 0.000 2.419 114 Y HA 0.283 4.833 4.550 0.000 0.000 0.328 114 Y C 1.824 177.712 175.900 -0.020 0.000 1.162 114 Y CA -0.264 57.822 58.100 -0.022 0.000 1.174 114 Y CB 1.737 40.188 38.460 -0.016 0.000 1.228 114 Y HN 0.644 nan 8.280 nan 0.000 0.473 115 S N 0.893 116.672 115.700 0.132 0.000 2.441 115 S HA -0.303 4.167 4.470 0.000 0.000 0.242 115 S C 1.643 176.290 174.600 0.079 0.000 1.018 115 S CA 1.697 59.938 58.200 0.068 0.000 0.988 115 S CB -0.512 62.715 63.200 0.045 0.000 0.778 115 S HN 0.842 nan 8.310 nan 0.000 0.498 116 K N 1.439 121.904 120.400 0.107 0.000 2.097 116 K HA -0.122 4.198 4.320 0.000 0.000 0.206 116 K C 1.021 177.662 176.600 0.068 0.000 1.049 116 K CA 1.590 57.918 56.287 0.068 0.000 0.933 116 K CB -0.570 31.949 32.500 0.032 0.000 0.717 116 K HN 0.268 nan 8.250 nan 0.000 0.442 117 D N 1.409 121.862 120.400 0.088 0.000 2.403 117 D HA -0.032 4.608 4.640 0.000 0.000 0.227 117 D C 0.538 176.867 176.300 0.048 0.000 0.995 117 D CA 0.603 54.644 54.000 0.069 0.000 0.928 117 D CB -0.073 40.775 40.800 0.079 0.000 0.887 117 D HN 0.296 nan 8.370 nan 0.000 0.529 118 L N 0.719 121.969 121.223 0.046 0.000 2.417 118 L HA 0.207 4.547 4.340 0.000 0.000 0.268 118 L C 0.132 177.026 176.870 0.039 0.000 1.158 118 L CA -0.341 54.519 54.840 0.033 0.000 0.819 118 L CB 1.441 43.517 42.059 0.027 0.000 1.112 118 L HN -0.292 nan 8.230 nan 0.000 0.458 119 V N 3.776 123.707 119.914 0.027 0.000 2.531 119 V HA 0.387 4.507 4.120 0.000 0.000 0.301 119 V C 0.082 176.183 176.094 0.011 0.000 1.034 119 V CA -0.512 61.805 62.300 0.029 0.000 0.865 119 V CB 2.040 33.880 31.823 0.028 0.000 0.995 119 V HN 0.490 nan 8.190 nan 0.000 0.424 120 I N 4.262 124.833 120.570 0.002 0.000 2.441 120 I HA 0.228 4.398 4.170 0.000 0.000 0.287 120 I C 0.547 176.661 176.117 -0.005 0.000 1.049 120 I CA 0.079 61.362 61.300 -0.030 0.000 1.381 120 I CB 1.573 39.518 38.000 -0.091 0.000 1.409 120 I HN 0.433 nan 8.210 nan 0.000 0.523 121 V N 3.689 123.603 119.914 0.000 0.000 3.398 121 V HA 0.055 4.175 4.120 0.000 0.000 0.298 121 V C 0.532 176.633 176.094 0.013 0.000 1.496 121 V CA -0.136 62.170 62.300 0.011 0.000 1.044 121 V CB 0.032 31.865 31.823 0.017 0.000 0.880 121 V HN 0.813 nan 8.190 nan 0.000 0.443 122 S N 0.250 115.955 115.700 0.009 0.000 2.690 122 S HA 0.518 4.988 4.470 0.000 0.000 0.291 122 S C -0.310 174.293 174.600 0.004 0.000 1.138 122 S CA -0.528 57.680 58.200 0.014 0.000 1.013 122 S CB 1.615 64.832 63.200 0.029 0.000 1.053 122 S HN 0.327 nan 8.310 nan 0.000 0.539 123 N N 0.209 118.912 118.700 0.005 0.000 2.475 123 N HA 0.158 4.898 4.740 0.000 0.000 0.267 123 N C 0.429 175.939 175.510 0.001 0.000 1.169 123 N CA -0.252 52.800 53.050 0.004 0.000 0.947 123 N CB 0.038 38.528 38.487 0.005 0.000 1.061 123 N HN 0.681 nan 8.380 nan 0.000 0.466 124 L N 3.000 124.222 121.223 -0.002 0.000 2.395 124 L HA 0.070 4.410 4.340 0.000 0.000 0.218 124 L C 0.753 177.626 176.870 0.005 0.000 1.130 124 L CA 0.100 54.936 54.840 -0.006 0.000 0.826 124 L CB -0.213 41.842 42.059 -0.006 0.000 0.941 124 L HN 0.679 nan 8.230 nan 0.000 0.451 125 M N -0.119 119.486 119.600 0.009 0.000 2.818 125 M HA -0.170 4.310 4.480 0.000 0.000 0.194 125 M C 0.811 177.119 176.300 0.013 0.000 0.586 125 M CA 1.022 56.328 55.300 0.010 0.000 0.664 125 M CB -2.571 30.034 32.600 0.008 0.000 2.418 125 M HN 0.478 nan 8.290 nan 0.000 0.517 126 G N 2.083 110.894 108.800 0.018 0.000 2.438 126 G HA2 -0.174 3.786 3.960 0.000 0.000 0.272 126 G HA3 -0.174 3.786 3.960 0.000 0.000 0.272 126 G C -0.023 174.892 174.900 0.024 0.000 0.991 126 G CA 0.575 45.689 45.100 0.024 0.000 1.348 126 G HN 1.073 nan 8.290 nan 0.000 0.483 127 R N -0.462 120.057 120.500 0.032 0.000 2.644 127 R HA 0.387 4.727 4.340 0.000 0.000 0.257 127 R C -0.858 175.472 176.300 0.050 0.000 1.082 127 R CA -1.270 54.849 56.100 0.031 0.000 0.927 127 R CB 0.542 30.853 30.300 0.018 0.000 1.258 127 R HN 0.079 nan 8.270 nan 0.000 0.459 128 N N 2.365 121.099 118.700 0.057 0.000 2.434 128 N HA 0.310 5.050 4.740 0.000 0.000 0.268 128 N C -0.663 174.890 175.510 0.072 0.000 1.256 128 N CA 0.571 53.675 53.050 0.089 0.000 0.914 128 N CB 0.229 38.755 38.487 0.064 0.000 1.088 128 N HN 0.591 nan 8.380 nan 0.000 0.478 129 I N -0.372 120.250 120.570 0.087 0.000 2.809 129 I HA 0.143 4.313 4.170 0.000 0.000 0.301 129 I C 0.567 176.634 176.117 -0.084 0.000 1.660 129 I CA -0.488 60.822 61.300 0.016 0.000 0.950 129 I CB 1.165 39.160 38.000 -0.009 0.000 1.388 129 I HN 0.536 nan 8.210 nan 0.000 0.569 130 G N 2.477 111.238 108.800 -0.066 0.000 2.269 130 G HA2 -0.240 3.720 3.960 0.000 0.000 0.277 130 G HA3 -0.240 3.720 3.960 0.000 0.000 0.277 130 G C -0.041 174.753 174.900 -0.177 0.000 1.008 130 G CA 0.452 45.483 45.100 -0.114 0.000 0.774 130 G HN 0.638 nan 8.290 nan 0.000 0.511 131 H N 0.202 119.279 119.070 0.012 0.000 2.519 131 H HA 0.317 4.873 4.556 0.000 0.000 0.316 131 H C -2.287 173.045 175.328 0.006 0.000 1.065 131 H CA -2.165 53.888 56.048 0.009 0.000 1.264 131 H CB 1.524 31.290 29.762 0.007 0.000 1.413 131 H HN 0.025 nan 8.280 nan 0.000 0.465 132 P HA -0.039 nan 4.420 nan 0.000 0.257 132 P C 0.294 177.635 177.300 0.070 0.000 1.189 132 P CA 0.436 63.581 63.100 0.076 0.000 0.780 132 P CB 0.032 31.773 31.700 0.069 0.000 0.772 133 I N 5.013 125.612 120.570 0.049 0.000 2.556 133 I HA 0.110 4.280 4.170 0.000 0.000 0.284 133 I C 0.780 176.910 176.117 0.021 0.000 1.114 133 I CA 0.342 61.663 61.300 0.034 0.000 1.418 133 I CB 0.182 38.198 38.000 0.028 0.000 1.394 133 I HN 0.186 nan 8.210 nan 0.000 0.552 134 I N 6.402 126.979 120.570 0.011 0.000 2.498 134 I HA 0.251 4.421 4.170 0.000 0.000 0.290 134 I C 0.074 176.190 176.117 -0.002 0.000 1.032 134 I CA -0.291 61.012 61.300 0.004 0.000 1.073 134 I CB 1.929 39.926 38.000 -0.005 0.000 1.251 134 I HN 0.659 nan 8.210 nan 0.000 0.426 135 Q N 2.227 122.027 119.800 0.000 0.000 2.036 135 Q HA 0.090 4.430 4.340 0.000 0.000 0.208 135 Q C -0.201 175.798 176.000 -0.002 0.000 0.770 135 Q CA -0.323 55.480 55.803 -0.001 0.000 0.992 135 Q CB 1.201 29.942 28.738 0.005 0.000 1.209 135 Q HN 0.628 nan 8.270 nan 0.000 0.445 136 D N 1.642 122.040 120.400 -0.004 0.000 2.400 136 D HA -0.065 4.575 4.640 0.000 0.000 0.238 136 D C 0.733 177.022 176.300 -0.017 0.000 1.157 136 D CA 0.565 54.562 54.000 -0.006 0.000 0.889 136 D CB 1.197 41.991 40.800 -0.010 0.000 1.199 136 D HN -0.000 nan 8.370 nan 0.000 0.436 137 K N 2.398 122.789 120.400 -0.016 0.000 1.965 137 K HA -0.241 4.080 4.320 0.000 0.000 0.218 137 K C 1.595 178.175 176.600 -0.034 0.000 1.048 137 K CA 1.573 57.848 56.287 -0.020 0.000 0.960 137 K CB -0.090 32.401 32.500 -0.015 0.000 0.732 137 K HN 0.381 nan 8.250 nan 0.000 0.444 138 E N -0.850 119.322 120.200 -0.048 0.000 2.019 138 E HA -0.137 4.213 4.350 0.000 0.000 0.208 138 E C 0.843 177.398 176.600 -0.076 0.000 1.030 138 E CA 1.977 58.335 56.400 -0.069 0.000 0.856 138 E CB -0.218 29.420 29.700 -0.104 0.000 0.781 138 E HN 0.685 nan 8.360 nan 0.000 0.471 139 G N -0.710 108.032 108.800 -0.098 0.000 2.556 139 G HA2 -0.047 3.913 3.960 0.000 0.000 0.231 139 G HA3 -0.047 3.913 3.960 0.000 0.000 0.231 139 G C -0.221 174.605 174.900 -0.123 0.000 1.687 139 G CA 0.053 45.101 45.100 -0.086 0.000 0.917 139 G HN 0.197 nan 8.290 nan 0.000 0.492 140 N N 0.211 118.816 118.700 -0.157 0.000 2.218 140 N HA 0.195 4.936 4.740 0.000 0.000 0.224 140 N C 1.174 176.687 175.510 0.005 0.000 1.248 140 N CA 0.397 53.319 53.050 -0.213 0.000 0.875 140 N CB 0.536 38.559 38.487 -0.773 0.000 1.165 140 N HN 1.305 nan 8.380 nan 0.000 0.485 141 G N 2.242 111.060 108.800 0.030 0.000 3.397 141 G HA2 -0.137 3.823 3.960 0.000 0.000 0.314 141 G HA3 -0.137 3.823 3.960 0.000 0.000 0.314 141 G C 0.265 175.247 174.900 0.136 0.000 0.367 141 G CA 0.449 45.600 45.100 0.085 0.000 1.260 141 G HN 0.625 nan 8.290 nan 0.000 0.466 142 V N 1.753 121.723 119.914 0.093 0.000 4.697 142 V HA -0.209 3.911 4.120 0.000 0.000 0.409 142 V C 0.645 176.752 176.094 0.022 0.000 0.683 142 V CA 0.938 63.262 62.300 0.040 0.000 1.630 142 V CB -1.045 30.781 31.823 0.005 0.000 1.964 142 V HN 1.866 nan 8.190 nan 0.000 0.478 143 L N 6.069 127.266 121.223 -0.042 0.000 2.485 143 L HA 0.326 4.666 4.340 0.000 0.000 0.279 143 L C 1.040 177.783 176.870 -0.212 0.000 1.124 143 L CA 0.577 55.277 54.840 -0.233 0.000 0.888 143 L CB 0.329 42.233 42.059 -0.258 0.000 1.217 143 L HN 0.522 nan 8.230 nan 0.000 0.464 144 I N 3.908 124.348 120.570 -0.216 0.000 2.163 144 I HA -0.129 4.041 4.170 0.000 0.000 0.240 144 I C 0.967 176.950 176.117 -0.223 0.000 1.081 144 I CA 1.610 62.799 61.300 -0.186 0.000 1.353 144 I CB 0.077 37.993 38.000 -0.140 0.000 1.054 144 I HN 0.894 nan 8.210 nan 0.000 0.407 145 C N -1.364 117.795 119.300 -0.235 0.000 3.165 145 C HA 0.393 4.854 4.460 0.000 0.000 0.345 145 C C -1.599 173.275 174.990 -0.193 0.000 1.367 145 C CA -1.332 57.555 59.018 -0.218 0.000 1.205 145 C CB 1.031 28.645 27.740 -0.210 0.000 1.447 145 C HN 0.188 nan 8.230 nan 0.000 0.451 146 K N 1.134 121.445 120.400 -0.148 0.000 2.350 146 K HA 0.947 5.267 4.320 0.000 0.000 0.241 146 K C -1.121 175.439 176.600 -0.067 0.000 0.994 146 K CA -0.611 55.611 56.287 -0.107 0.000 0.839 146 K CB 1.977 34.421 32.500 -0.092 0.000 1.244 146 K HN 0.907 nan 8.250 nan 0.000 0.443 147 L N -2.139 119.063 121.223 -0.035 0.000 2.505 147 L HA 0.583 4.923 4.340 0.000 0.000 0.259 147 L C -0.114 176.765 176.870 0.014 0.000 0.952 147 L CA -1.277 53.558 54.840 -0.009 0.000 0.840 147 L CB 1.898 43.957 42.059 -0.000 0.000 1.358 147 L HN 0.516 nan 8.230 nan 0.000 0.409 148 R N 0.910 121.422 120.500 0.020 0.000 1.523 148 R HA 0.264 4.604 4.340 0.000 0.000 0.081 148 R C 1.164 177.493 176.300 0.049 0.000 0.519 148 R CA -0.089 56.028 56.100 0.028 0.000 2.012 148 R CB 0.139 30.452 30.300 0.021 0.000 0.617 148 R HN 0.754 nan 8.270 nan 0.000 0.747 149 K N -0.599 119.829 120.400 0.046 0.000 2.037 149 K HA -0.190 4.130 4.320 0.000 0.000 0.232 149 K C 1.112 177.775 176.600 0.105 0.000 0.957 149 K CA 1.936 58.256 56.287 0.055 0.000 1.069 149 K CB -0.797 31.732 32.500 0.048 0.000 0.686 149 K HN 0.635 nan 8.250 nan 0.000 0.547 150 G N 1.602 110.492 108.800 0.149 0.000 4.873 150 G HA2 0.141 4.101 3.960 0.000 0.000 0.314 150 G HA3 0.141 4.101 3.960 0.000 0.000 0.314 150 G C -0.765 174.263 174.900 0.213 0.000 1.426 150 G CA -0.297 44.995 45.100 0.321 0.000 1.136 150 G HN 0.244 nan 8.290 nan 0.000 0.589 151 Q N 0.773 120.659 119.800 0.144 0.000 2.296 151 Q HA 0.284 4.624 4.340 0.000 0.000 0.257 151 Q C -0.343 175.637 176.000 -0.033 0.000 0.942 151 Q CA -0.135 55.687 55.803 0.032 0.000 0.939 151 Q CB 2.245 30.997 28.738 0.025 0.000 1.198 151 Q HN 0.591 nan 8.270 nan 0.000 0.429 152 E N 2.353 122.450 120.200 -0.173 0.000 2.284 152 E HA 0.622 4.973 4.350 0.000 0.000 0.255 152 E C -1.492 175.016 176.600 -0.153 0.000 1.052 152 E CA -0.895 55.331 56.400 -0.291 0.000 0.904 152 E CB 1.046 30.453 29.700 -0.487 0.000 1.217 152 E HN 0.340 nan 8.360 nan 0.000 0.438 153 L N 1.508 122.646 121.223 -0.141 0.000 2.949 153 L HA 0.336 4.676 4.340 0.000 0.000 0.258 153 L C -2.008 174.819 176.870 -0.073 0.000 0.941 153 L CA -0.045 54.743 54.840 -0.086 0.000 1.053 153 L CB 1.233 43.255 42.059 -0.061 0.000 1.550 153 L HN 0.416 nan 8.230 nan 0.000 0.493 154 K N 5.973 126.335 120.400 -0.064 0.000 2.450 154 K HA 0.716 5.036 4.320 0.000 0.000 0.257 154 K C -1.011 175.571 176.600 -0.030 0.000 0.953 154 K CA -0.616 55.644 56.287 -0.045 0.000 0.844 154 K CB 1.951 34.421 32.500 -0.050 0.000 1.103 154 K HN 0.509 nan 8.250 nan 0.000 0.429 155 L N 0.502 121.712 121.223 -0.021 0.000 2.670 155 L HA 0.647 4.987 4.340 0.000 0.000 0.251 155 L C -0.225 176.640 176.870 -0.007 0.000 1.548 155 L CA -0.914 53.917 54.840 -0.015 0.000 1.643 155 L CB 1.897 43.947 42.059 -0.016 0.000 2.174 155 L HN 0.531 nan 8.230 nan 0.000 0.585 156 T N 0.032 114.583 114.554 -0.006 0.000 4.080 156 T HA 0.123 4.474 4.350 0.000 0.000 0.327 156 T C -0.956 173.741 174.700 -0.006 0.000 0.747 156 T CA -0.648 61.453 62.100 0.000 0.000 0.940 156 T CB 0.027 68.900 68.868 0.008 0.000 1.255 156 T HN 0.523 nan 8.240 nan 0.000 0.453 157 C N 2.291 121.585 119.300 -0.009 0.000 2.380 157 C HA 0.973 5.433 4.460 0.000 0.000 0.393 157 C C 0.154 175.129 174.990 -0.025 0.000 1.284 157 C CA -0.661 58.346 59.018 -0.019 0.000 2.033 157 C CB 1.154 28.882 27.740 -0.020 0.000 2.165 157 C HN 0.736 nan 8.230 nan 0.000 0.540 158 V N 1.038 120.928 119.914 -0.039 0.000 2.610 158 V HA 0.608 4.728 4.120 0.000 0.000 0.298 158 V C 0.114 176.195 176.094 -0.021 0.000 1.067 158 V CA -0.276 61.987 62.300 -0.061 0.000 0.894 158 V CB 1.028 32.738 31.823 -0.188 0.000 1.015 158 V HN 1.152 nan 8.190 nan 0.000 0.432 159 A N 5.040 127.866 122.820 0.009 0.000 2.286 159 A HA 0.939 5.259 4.320 0.000 0.000 0.286 159 A C -0.114 177.519 177.584 0.082 0.000 1.097 159 A CA -0.339 51.730 52.037 0.054 0.000 0.821 159 A CB 1.012 20.038 19.000 0.042 0.000 1.076 159 A HN 0.829 nan 8.150 nan 0.000 0.490 160 K N -0.132 120.366 120.400 0.162 0.000 2.533 160 K HA 0.316 4.637 4.320 0.000 0.000 0.284 160 K C -0.076 176.586 176.600 0.104 0.000 1.025 160 K CA -0.900 55.462 56.287 0.126 0.000 0.900 160 K CB 1.998 34.590 32.500 0.152 0.000 1.519 160 K HN 0.683 nan 8.250 nan 0.000 0.432 161 K N 0.209 120.551 120.400 -0.097 0.000 2.867 161 K HA 0.247 4.567 4.320 0.000 0.000 0.318 161 K C -0.045 176.190 176.600 -0.608 0.000 1.081 161 K CA 1.399 57.484 56.287 -0.337 0.000 1.275 161 K CB -0.315 31.755 32.500 -0.717 0.000 1.472 161 K HN 0.799 nan 8.250 nan 0.000 0.514 162 G N 0.004 108.310 108.800 -0.823 0.000 2.784 162 G HA2 0.000 3.961 3.960 0.000 0.000 0.686 162 G HA3 0.000 3.961 3.960 0.000 0.000 0.686 162 G C -0.783 173.406 174.900 -1.186 0.000 1.156 162 G CA -0.333 43.853 45.100 -1.524 0.000 0.757 162 G HN 0.604 nan 8.290 nan 0.000 0.642 163 I N -0.442 119.791 120.570 -0.562 0.000 2.892 163 I HA 0.751 4.921 4.170 0.000 0.000 0.306 163 I C 1.436 177.663 176.117 0.183 0.000 1.078 163 I CA -0.884 60.372 61.300 -0.074 0.000 1.032 163 I CB 1.543 39.535 38.000 -0.013 0.000 1.229 163 I HN 1.236 nan 8.210 nan 0.000 0.435 164 A N 3.320 126.285 122.820 0.241 0.000 2.023 164 A HA -0.241 4.080 4.320 0.000 0.000 0.223 164 A C 2.138 179.849 177.584 0.212 0.000 1.180 164 A CA 2.046 54.231 52.037 0.247 0.000 0.659 164 A CB -0.776 18.317 19.000 0.155 0.000 0.817 164 A HN 0.878 nan 8.150 nan 0.000 0.466 165 K N -0.957 119.528 120.400 0.142 0.000 2.002 165 K HA -0.165 4.155 4.320 0.000 0.000 0.209 165 K C 2.016 178.707 176.600 0.151 0.000 1.048 165 K CA 1.543 57.894 56.287 0.106 0.000 0.930 165 K CB -0.224 32.306 32.500 0.051 0.000 0.714 165 K HN 0.619 nan 8.250 nan 0.000 0.438 166 E N -0.470 119.840 120.200 0.184 0.000 2.265 166 E HA -0.113 4.237 4.350 0.000 0.000 0.196 166 E C -0.026 176.846 176.600 0.454 0.000 0.996 166 E CA 0.833 57.386 56.400 0.255 0.000 0.832 166 E CB 0.135 29.948 29.700 0.188 0.000 0.756 166 E HN 0.313 nan 8.360 nan 0.000 0.491 167 H N -3.953 115.349 119.070 0.386 0.000 2.947 167 H HA 0.162 4.718 4.556 0.000 0.000 0.273 167 H C -0.225 175.247 175.328 0.239 0.000 1.283 167 H CA 0.061 56.270 56.048 0.268 0.000 1.490 167 H CB 0.567 30.438 29.762 0.181 0.000 1.935 167 H HN -0.056 nan 8.280 nan 0.000 0.501 168 A N 3.646 126.676 122.820 0.349 0.000 1.969 168 A HA -0.149 4.172 4.320 0.000 0.000 0.218 168 A C 2.023 179.508 177.584 -0.166 0.000 1.169 168 A CA 1.390 53.481 52.037 0.090 0.000 0.635 168 A CB -0.572 18.493 19.000 0.109 0.000 0.810 168 A HN 0.721 nan 8.150 nan 0.000 0.445 169 K N -1.503 118.504 120.400 -0.655 0.000 2.366 169 K HA -0.218 4.102 4.320 0.000 0.000 0.202 169 K C 1.577 177.900 176.600 -0.463 0.000 1.045 169 K CA 1.550 57.447 56.287 -0.650 0.000 0.934 169 K CB -0.272 31.640 32.500 -0.980 0.000 0.746 169 K HN 0.651 nan 8.250 nan 0.000 0.470 170 W N 1.951 123.178 121.300 -0.122 0.000 2.539 170 W HA 0.211 4.872 4.660 0.000 0.000 0.299 170 W C 1.176 177.680 176.519 -0.026 0.000 1.165 170 W CA 0.830 58.147 57.345 -0.047 0.000 1.400 170 W CB -1.130 28.328 29.460 -0.002 0.000 1.123 170 W HN 0.197 nan 8.180 nan 0.000 0.533 171 G N 2.147 111.082 108.800 0.225 0.000 2.469 171 G HA2 -0.033 3.927 3.960 0.000 0.000 0.229 171 G HA3 -0.033 3.927 3.960 0.000 0.000 0.229 171 G C -1.591 173.360 174.900 0.085 0.000 1.222 171 G CA -0.294 44.886 45.100 0.133 0.000 0.861 171 G HN 0.063 nan 8.290 nan 0.000 0.538 172 P HA 0.200 nan 4.420 nan 0.000 0.289 172 P C 1.483 178.809 177.300 0.043 0.000 1.303 172 P CA 0.597 63.729 63.100 0.052 0.000 0.946 172 P CB 0.852 32.585 31.700 0.055 0.000 1.454 173 A N 2.016 124.864 122.820 0.046 0.000 1.851 173 A HA 0.074 4.394 4.320 0.000 0.000 0.216 173 A C 2.083 179.688 177.584 0.035 0.000 1.195 173 A CA 3.258 55.320 52.037 0.042 0.000 0.622 173 A CB -1.516 17.508 19.000 0.040 0.000 0.831 173 A HN 0.280 nan 8.150 nan 0.000 0.444 174 A N -3.271 119.567 122.820 0.030 0.000 4.287 174 A HA 0.226 4.546 4.320 0.000 0.000 0.258 174 A C 1.114 178.713 177.584 0.024 0.000 0.811 174 A CA 2.219 54.270 52.037 0.023 0.000 1.245 174 A CB -1.849 17.164 19.000 0.021 0.000 1.055 174 A HN 2.728 nan 8.150 nan 0.000 0.763 175 A N -2.236 120.600 122.820 0.027 0.000 2.613 175 A HA 0.586 4.906 4.320 0.000 0.000 0.303 175 A C -0.881 176.722 177.584 0.031 0.000 0.915 175 A CA 0.119 52.172 52.037 0.027 0.000 0.654 175 A CB -0.125 18.890 19.000 0.025 0.000 1.280 175 A HN 1.592 nan 8.150 nan 0.000 0.407 176 I N 0.495 121.085 120.570 0.033 0.000 2.913 176 I HA 0.387 4.557 4.170 0.000 0.000 0.302 176 I C -0.248 175.904 176.117 0.059 0.000 1.246 176 I CA -0.535 60.790 61.300 0.043 0.000 1.010 176 I CB 2.521 40.548 38.000 0.045 0.000 1.259 176 I HN 0.838 nan 8.210 nan 0.000 0.434 177 E N 3.036 123.274 120.200 0.063 0.000 2.250 177 E HA 0.625 4.975 4.350 0.000 0.000 0.265 177 E C -1.653 175.071 176.600 0.208 0.000 1.033 177 E CA -0.599 55.855 56.400 0.088 0.000 0.888 177 E CB 2.650 32.366 29.700 0.026 0.000 1.151 177 E HN 0.318 nan 8.360 nan 0.000 0.412 178 F N 1.125 121.081 119.950 0.011 0.000 2.683 178 F HA 0.228 4.755 4.527 0.000 0.000 0.333 178 F C -1.072 174.793 175.800 0.109 0.000 1.160 178 F CA -0.213 57.825 58.000 0.063 0.000 1.099 178 F CB 1.372 40.411 39.000 0.065 0.000 1.344 178 F HN 0.489 nan 8.300 nan 0.000 0.534 179 E N 4.165 124.272 120.200 -0.155 0.000 2.437 179 E HA 0.615 4.965 4.350 0.000 0.000 0.280 179 E C -2.035 174.607 176.600 0.070 0.000 1.044 179 E CA -0.704 55.670 56.400 -0.043 0.000 0.826 179 E CB 3.007 32.693 29.700 -0.023 0.000 1.358 179 E HN 0.567 nan 8.360 nan 0.000 0.459 180 Y N -0.611 119.679 120.300 -0.017 0.000 2.717 180 Y HA 0.328 4.878 4.550 0.000 0.000 0.345 180 Y C -0.911 174.957 175.900 -0.053 0.000 1.187 180 Y CA -0.585 57.474 58.100 -0.070 0.000 1.128 180 Y CB 0.299 38.553 38.460 -0.344 0.000 1.360 180 Y HN 0.604 nan 8.280 nan 0.000 0.467 181 D N 1.918 122.413 120.400 0.160 0.000 2.689 181 D HA -0.141 4.499 4.640 0.000 0.000 0.237 181 D C -1.431 174.850 176.300 -0.031 0.000 1.148 181 D CA 1.131 55.173 54.000 0.071 0.000 0.656 181 D CB 0.025 40.863 40.800 0.063 0.000 1.050 181 D HN 0.556 nan 8.370 nan 0.000 0.426 182 P HA -0.204 nan 4.420 nan 0.000 0.218 182 P C 0.452 177.576 177.300 -0.293 0.000 1.154 182 P CA 1.445 64.366 63.100 -0.297 0.000 0.872 182 P CB -0.178 31.223 31.700 -0.499 0.000 0.790 183 W N 1.371 122.670 121.300 -0.001 0.000 2.360 183 W HA 0.266 4.927 4.660 0.000 0.000 0.344 183 W C 0.656 177.200 176.519 0.042 0.000 1.025 183 W CA -1.004 56.351 57.345 0.017 0.000 1.480 183 W CB -0.688 28.777 29.460 0.009 0.000 1.350 183 W HN -0.114 nan 8.180 nan 0.000 0.382 184 N N 3.397 122.251 118.700 0.256 0.000 2.297 184 N HA -0.147 4.593 4.740 0.000 0.000 0.293 184 N C 0.898 176.535 175.510 0.211 0.000 1.263 184 N CA 0.785 53.957 53.050 0.204 0.000 1.131 184 N CB 0.282 38.935 38.487 0.276 0.000 1.491 184 N HN 0.402 nan 8.380 nan 0.000 0.486 185 K N 1.249 121.740 120.400 0.153 0.000 2.186 185 K HA 0.019 4.340 4.320 0.000 0.000 0.202 185 K C 0.940 177.600 176.600 0.100 0.000 1.052 185 K CA 0.716 57.068 56.287 0.108 0.000 0.965 185 K CB 0.239 32.759 32.500 0.034 0.000 0.746 185 K HN 0.278 nan 8.250 nan 0.000 0.457 186 L N 1.256 122.518 121.223 0.064 0.000 2.599 186 L HA 0.053 4.393 4.340 0.000 0.000 0.230 186 L C 0.211 177.304 176.870 0.371 0.000 1.141 186 L CA 0.786 55.693 54.840 0.110 0.000 0.877 186 L CB -0.346 41.567 42.059 -0.244 0.000 1.009 186 L HN 0.061 nan 8.230 nan 0.000 0.447 187 K N -0.309 120.288 120.400 0.329 0.000 3.016 187 K HA -0.291 4.030 4.320 0.000 0.000 0.262 187 K C 0.595 177.350 176.600 0.258 0.000 1.043 187 K CA 0.651 57.104 56.287 0.277 0.000 0.761 187 K CB -2.147 30.508 32.500 0.259 0.000 1.230 187 K HN 0.577 nan 8.250 nan 0.000 0.485 188 H N -0.415 118.703 119.070 0.079 0.000 2.562 188 H HA 0.006 4.562 4.556 0.000 0.000 0.274 188 H C 0.379 175.665 175.328 -0.071 0.000 1.038 188 H CA 0.553 56.624 56.048 0.039 0.000 1.161 188 H CB 0.458 30.268 29.762 0.080 0.000 1.318 188 H HN 0.228 nan 8.280 nan 0.000 0.617 189 T N -0.879 113.663 114.554 -0.021 0.000 2.769 189 T HA 0.074 4.424 4.350 0.000 0.000 0.306 189 T C -1.057 173.522 174.700 -0.201 0.000 1.400 189 T CA -0.887 61.086 62.100 -0.212 0.000 1.007 189 T CB 2.680 71.243 68.868 -0.507 0.000 1.392 189 T HN 0.046 nan 8.240 nan 0.000 0.500 190 D N 1.012 121.274 120.400 -0.231 0.000 2.468 190 D HA 0.244 4.884 4.640 0.000 0.000 0.272 190 D C -0.884 175.382 176.300 -0.057 0.000 1.221 190 D CA -0.304 53.634 54.000 -0.102 0.000 0.860 190 D CB 0.251 41.024 40.800 -0.046 0.000 1.190 190 D HN 0.457 nan 8.370 nan 0.000 0.509 191 Y N 0.494 120.811 120.300 0.027 0.000 2.944 191 Y HA -0.147 4.403 4.550 0.000 0.000 0.340 191 Y C 0.747 176.805 175.900 0.263 0.000 1.275 191 Y CA 0.097 58.295 58.100 0.163 0.000 1.590 191 Y CB 0.334 38.902 38.460 0.180 0.000 1.218 191 Y HN 0.363 nan 8.280 nan 0.000 0.576 192 W N 7.676 129.263 121.300 0.478 0.000 2.287 192 W HA 0.376 5.036 4.660 0.000 0.000 0.313 192 W C -1.130 175.561 176.519 0.287 0.000 1.267 192 W CA -0.689 56.793 57.345 0.228 0.000 1.201 192 W CB 0.234 29.845 29.460 0.253 0.000 1.196 192 W HN 0.444 nan 8.180 nan 0.000 0.536 193 Y N 2.078 122.228 120.300 -0.251 0.000 2.818 193 Y HA 0.562 5.112 4.550 0.000 0.000 0.322 193 Y C 0.143 175.661 175.900 -0.637 0.000 1.323 193 Y CA -2.075 55.831 58.100 -0.323 0.000 1.090 193 Y CB 0.840 39.267 38.460 -0.055 0.000 1.328 193 Y HN 0.509 nan 8.280 nan 0.000 0.482 194 E N -1.055 119.074 120.200 -0.119 0.000 2.414 194 E HA 0.156 4.506 4.350 0.000 0.000 0.208 194 E C 0.291 176.758 176.600 -0.221 0.000 0.820 194 E CA 0.602 56.881 56.400 -0.203 0.000 1.143 194 E CB 0.860 30.453 29.700 -0.179 0.000 1.150 194 E HN 0.778 nan 8.360 nan 0.000 0.540 195 Q N -0.743 118.868 119.800 -0.315 0.000 2.360 195 Q HA 0.124 4.465 4.340 0.000 0.000 0.178 195 Q C -0.769 174.928 176.000 -0.506 0.000 0.673 195 Q CA 0.096 55.673 55.803 -0.376 0.000 0.896 195 Q CB 1.265 29.883 28.738 -0.201 0.000 1.234 195 Q HN -0.127 nan 8.270 nan 0.000 0.416 196 D N -0.101 120.118 120.400 -0.302 0.000 2.620 196 D HA 0.200 4.840 4.640 0.000 0.000 0.252 196 D C 0.409 176.707 176.300 -0.004 0.000 1.207 196 D CA 0.137 54.020 54.000 -0.194 0.000 0.884 196 D CB 1.728 42.469 40.800 -0.098 0.000 1.262 196 D HN 0.206 nan 8.370 nan 0.000 0.552 197 S N 3.077 118.874 115.700 0.162 0.000 2.354 197 S HA -0.210 4.260 4.470 0.000 0.000 0.219 197 S C 2.162 176.864 174.600 0.170 0.000 1.035 197 S CA 1.161 59.571 58.200 0.349 0.000 1.037 197 S CB -0.576 62.892 63.200 0.446 0.000 0.956 197 S HN 0.525 nan 8.310 nan 0.000 0.428 198 A N 2.771 125.649 122.820 0.097 0.000 1.881 198 A HA -0.276 4.045 4.320 0.000 0.000 0.219 198 A C 2.272 179.900 177.584 0.073 0.000 1.215 198 A CA 2.349 54.427 52.037 0.069 0.000 0.648 198 A CB -0.940 18.103 19.000 0.071 0.000 0.832 198 A HN 0.654 nan 8.150 nan 0.000 0.455 199 K N -0.832 119.599 120.400 0.051 0.000 2.025 199 K HA -0.133 4.187 4.320 0.000 0.000 0.207 199 K C 2.028 178.650 176.600 0.035 0.000 1.049 199 K CA 1.629 57.937 56.287 0.035 0.000 0.933 199 K CB -0.219 32.284 32.500 0.006 0.000 0.714 199 K HN 0.644 nan 8.250 nan 0.000 0.438 200 E N -0.608 119.609 120.200 0.029 0.000 2.204 200 E HA -0.124 4.226 4.350 0.000 0.000 0.194 200 E C -0.189 176.381 176.600 -0.049 0.000 0.989 200 E CA 0.575 56.959 56.400 -0.027 0.000 0.824 200 E CB 0.092 29.758 29.700 -0.057 0.000 0.756 200 E HN 0.271 nan 8.360 nan 0.000 0.477 201 W N 1.853 123.160 121.300 0.011 0.000 2.283 201 W HA 0.254 4.914 4.660 0.000 0.000 0.317 201 W C -2.078 174.406 176.519 -0.058 0.000 1.042 201 W CA -2.575 54.761 57.345 -0.015 0.000 1.348 201 W CB 0.884 30.267 29.460 -0.129 0.000 1.216 201 W HN -0.122 nan 8.180 nan 0.000 0.404 202 P HA -0.161 nan 4.420 nan 0.000 0.266 202 P C -0.382 176.953 177.300 0.059 0.000 1.180 202 P CA 0.383 63.564 63.100 0.134 0.000 0.765 202 P CB 0.623 32.403 31.700 0.133 0.000 0.806 203 Q N 0.891 120.681 119.800 -0.017 0.000 2.221 203 Q HA 0.434 4.774 4.340 0.000 0.000 0.242 203 Q C -0.249 175.661 176.000 -0.151 0.000 0.940 203 Q CA -0.627 55.091 55.803 -0.142 0.000 0.896 203 Q CB 0.774 29.440 28.738 -0.120 0.000 1.226 203 Q HN 0.580 nan 8.270 nan 0.000 0.463 204 S N 0.938 116.481 115.700 -0.262 0.000 2.509 204 S HA 0.239 4.709 4.470 0.000 0.000 0.297 204 S C 0.471 174.940 174.600 -0.218 0.000 1.118 204 S CA -0.787 57.281 58.200 -0.220 0.000 1.074 204 S CB 1.625 64.662 63.200 -0.271 0.000 1.038 204 S HN 0.829 nan 8.310 nan 0.000 0.498 205 K N 1.674 121.987 120.400 -0.145 0.000 2.442 205 K HA -0.082 4.238 4.320 0.000 0.000 0.199 205 K C 0.738 177.255 176.600 -0.139 0.000 1.044 205 K CA 1.021 57.252 56.287 -0.094 0.000 0.941 205 K CB -0.249 32.221 32.500 -0.051 0.000 0.759 205 K HN 0.602 nan 8.250 nan 0.000 0.472 206 N N 0.215 118.732 118.700 -0.306 0.000 2.449 206 N HA -0.028 4.712 4.740 0.000 0.000 0.191 206 N C 0.782 175.995 175.510 -0.496 0.000 1.161 206 N CA 0.254 52.974 53.050 -0.549 0.000 0.863 206 N CB -0.019 37.943 38.487 -0.875 0.000 0.980 206 N HN 0.281 nan 8.380 nan 0.000 0.458 207 C N 0.546 119.633 119.300 -0.355 0.000 2.486 207 C HA 0.032 4.492 4.460 0.000 0.000 0.279 207 C C 2.295 177.342 174.990 0.094 0.000 1.302 207 C CA 0.004 58.788 59.018 -0.390 0.000 1.720 207 C CB -0.378 26.954 27.740 -0.680 0.000 2.030 207 C HN 0.502 nan 8.230 nan 0.000 0.490 208 E N 0.580 120.854 120.200 0.123 0.000 2.028 208 E HA -0.287 4.063 4.350 0.000 0.000 0.217 208 E C 1.486 178.182 176.600 0.160 0.000 1.039 208 E CA 1.955 58.438 56.400 0.137 0.000 0.882 208 E CB -0.610 29.107 29.700 0.028 0.000 0.794 208 E HN 0.711 nan 8.360 nan 0.000 0.488 209 Y N 0.996 121.315 120.300 0.031 0.000 2.694 209 Y HA -0.107 4.443 4.550 0.000 0.000 0.279 209 Y C 0.603 176.592 175.900 0.149 0.000 1.166 209 Y CA 0.842 58.999 58.100 0.095 0.000 1.480 209 Y CB -0.488 38.060 38.460 0.147 0.000 0.956 209 Y HN 0.101 nan 8.280 nan 0.000 0.595 210 E N -0.010 120.366 120.200 0.294 0.000 2.290 210 E HA 0.134 4.485 4.350 0.000 0.000 0.274 210 E C -1.280 175.492 176.600 0.287 0.000 0.889 210 E CA -0.797 55.773 56.400 0.283 0.000 0.760 210 E CB 1.075 30.968 29.700 0.321 0.000 1.206 210 E HN -0.033 nan 8.360 nan 0.000 0.419 211 D N 4.953 125.441 120.400 0.147 0.000 2.487 211 D HA 0.049 4.689 4.640 0.000 0.000 0.243 211 D C -2.047 174.193 176.300 -0.100 0.000 1.154 211 D CA -0.626 53.392 54.000 0.031 0.000 0.876 211 D CB 0.797 41.590 40.800 -0.012 0.000 1.161 211 D HN 0.257 nan 8.370 nan 0.000 0.478 212 P HA -0.043 nan 4.420 nan 0.000 0.276 212 P C -1.547 175.409 177.300 -0.573 0.000 1.264 212 P CA -0.506 62.023 63.100 -0.952 0.000 0.815 212 P CB -0.028 31.192 31.700 -0.801 0.000 1.121 213 P HA -0.194 nan 4.420 nan 0.000 0.203 213 P C -0.404 176.789 177.300 -0.178 0.000 1.202 213 P CA 1.348 64.290 63.100 -0.263 0.000 0.917 213 P CB -0.079 31.497 31.700 -0.207 0.000 0.750 214 N N -0.443 118.158 118.700 -0.165 0.000 3.226 214 N HA -0.080 4.660 4.740 0.000 0.000 0.262 214 N C 0.567 176.037 175.510 -0.067 0.000 1.083 214 N CA 0.521 53.505 53.050 -0.111 0.000 0.671 214 N CB -1.127 37.299 38.487 -0.101 0.000 1.091 214 N HN 0.246 nan 8.380 nan 0.000 0.582 215 E N 0.493 120.660 120.200 -0.055 0.000 2.476 215 E HA -0.358 3.992 4.350 0.000 0.000 0.236 215 E C 1.842 178.438 176.600 -0.006 0.000 0.891 215 E CA 2.441 58.828 56.400 -0.020 0.000 1.021 215 E CB -0.887 28.803 29.700 -0.018 0.000 1.055 215 E HN 0.665 nan 8.360 nan 0.000 0.533 216 G N 2.178 110.974 108.800 -0.007 0.000 2.900 216 G HA2 -0.386 3.574 3.960 0.000 0.000 0.255 216 G HA3 -0.386 3.574 3.960 0.000 0.000 0.255 216 G C 0.263 175.166 174.900 0.005 0.000 1.105 216 G CA 1.409 46.508 45.100 -0.001 0.000 0.735 216 G HN 0.420 nan 8.290 nan 0.000 0.652 217 D N 2.132 122.526 120.400 -0.010 0.000 2.908 217 D HA 0.037 4.677 4.640 0.000 0.000 0.215 217 D C -1.639 174.668 176.300 0.012 0.000 1.095 217 D CA 0.202 54.193 54.000 -0.015 0.000 0.812 217 D CB 0.362 41.139 40.800 -0.037 0.000 1.180 217 D HN 0.150 nan 8.370 nan 0.000 0.512 218 P HA 0.112 nan 4.420 nan 0.000 0.275 218 P C -0.207 177.134 177.300 0.069 0.000 1.266 218 P CA -0.589 62.543 63.100 0.054 0.000 0.793 218 P CB 0.406 32.125 31.700 0.032 0.000 1.074 219 F N 1.237 121.193 119.950 0.009 0.000 2.471 219 F HA 0.079 4.606 4.527 0.000 0.000 0.365 219 F C 0.622 176.387 175.800 -0.057 0.000 1.095 219 F CA -0.340 57.673 58.000 0.021 0.000 1.174 219 F CB -0.213 38.840 39.000 0.089 0.000 1.105 219 F HN 0.126 nan 8.300 nan 0.000 0.535 220 D N 6.497 126.436 120.400 -0.768 0.000 2.367 220 D HA -0.081 4.559 4.640 0.000 0.000 0.255 220 D C 0.560 176.346 176.300 -0.857 0.000 1.300 220 D CA 0.171 53.750 54.000 -0.703 0.000 0.959 220 D CB 0.097 40.614 40.800 -0.471 0.000 1.064 220 D HN 0.625 nan 8.370 nan 0.000 0.509 221 Y N 2.238 122.346 120.300 -0.321 0.000 2.397 221 Y HA 0.207 4.757 4.550 0.000 0.000 0.292 221 Y C 1.703 177.597 175.900 -0.011 0.000 1.115 221 Y CA 0.305 58.382 58.100 -0.039 0.000 1.208 221 Y CB -0.344 38.264 38.460 0.246 0.000 1.046 221 Y HN 0.073 nan 8.280 nan 0.000 0.552 222 K N 1.277 121.766 120.400 0.148 0.000 2.555 222 K HA 0.254 4.574 4.320 0.000 0.000 0.193 222 K C 0.537 177.156 176.600 0.032 0.000 1.032 222 K CA 0.381 56.762 56.287 0.158 0.000 1.004 222 K CB -0.139 32.416 32.500 0.093 0.000 0.804 222 K HN 0.354 nan 8.250 nan 0.000 0.496 223 A N 1.636 124.428 122.820 -0.047 0.000 2.450 223 A HA 0.087 4.408 4.320 0.000 0.000 0.255 223 A C 0.229 177.809 177.584 -0.006 0.000 1.096 223 A CA -0.090 51.907 52.037 -0.067 0.000 0.778 223 A CB 0.400 19.308 19.000 -0.154 0.000 1.031 223 A HN 0.190 nan 8.150 nan 0.000 0.494 224 Q N 0.665 120.457 119.800 -0.012 0.000 3.079 224 Q HA 0.708 5.048 4.340 0.000 0.000 0.199 224 Q C -0.342 175.625 176.000 -0.055 0.000 1.156 224 Q CA -0.441 55.368 55.803 0.010 0.000 0.442 224 Q CB 1.056 29.810 28.738 0.028 0.000 5.300 224 Q HN 0.888 nan 8.270 nan 0.000 0.308 225 A N 1.676 124.455 122.820 -0.068 0.000 2.646 225 A HA 0.350 4.670 4.320 0.000 0.000 0.312 225 A C -1.469 175.956 177.584 -0.265 0.000 1.245 225 A CA -0.597 51.304 52.037 -0.227 0.000 0.755 225 A CB 0.319 19.136 19.000 -0.305 0.000 1.132 225 A HN 0.398 nan 8.150 nan 0.000 0.458 226 D N 1.522 121.743 120.400 -0.298 0.000 2.163 226 D HA 0.614 5.254 4.640 0.000 0.000 0.248 226 D C -0.517 175.478 176.300 -0.508 0.000 1.035 226 D CA 0.700 54.557 54.000 -0.239 0.000 0.872 226 D CB 1.628 42.361 40.800 -0.113 0.000 1.183 226 D HN 0.514 nan 8.370 nan 0.000 0.445 227 T N 1.015 115.273 114.554 -0.494 0.000 0.787 227 T HA -0.125 4.225 4.350 0.000 0.000 0.750 227 T C -1.103 172.924 174.700 -1.123 0.000 0.987 227 T CA -0.125 61.614 62.100 -0.603 0.000 3.957 227 T CB -1.275 67.318 68.868 -0.458 0.000 2.240 227 T HN 0.267 nan 8.240 nan 0.000 0.395 228 F N 2.481 122.101 119.950 -0.550 0.000 2.561 228 F HA 0.552 5.079 4.527 0.000 0.000 0.313 228 F C -0.209 175.170 175.800 -0.702 0.000 1.126 228 F CA -1.308 56.328 58.000 -0.606 0.000 0.918 228 F CB 1.280 39.950 39.000 -0.551 0.000 1.199 228 F HN 0.481 nan 8.300 nan 0.000 0.444 229 Y N 3.459 123.659 120.300 -0.167 0.000 2.676 229 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 229 Y C 0.318 176.042 175.900 -0.292 0.000 1.057 229 Y CA -0.655 57.307 58.100 -0.229 0.000 1.314 229 Y CB 0.111 38.430 38.460 -0.236 0.000 1.164 229 Y HN 0.464 nan 8.280 nan 0.000 0.509 230 M N 1.946 121.322 119.600 -0.373 0.000 2.369 230 M HA 0.309 4.790 4.480 0.000 0.000 0.291 230 M C -0.173 175.844 176.300 -0.471 0.000 1.178 230 M CA -0.484 54.562 55.300 -0.424 0.000 0.996 230 M CB 1.205 33.447 32.600 -0.597 0.000 1.472 230 M HN 0.572 nan 8.290 nan 0.000 0.496 231 N N 0.315 118.852 118.700 -0.272 0.000 2.827 231 N HA 0.261 5.001 4.740 0.000 0.000 0.240 231 N C -2.048 173.441 175.510 -0.035 0.000 1.352 231 N CA -0.323 52.641 53.050 -0.143 0.000 0.760 231 N CB 0.888 39.337 38.487 -0.063 0.000 1.426 231 N HN 0.356 nan 8.380 nan 0.000 0.561 232 V N 2.152 122.081 119.914 0.025 0.000 2.446 232 V HA 0.173 4.294 4.120 0.000 0.000 0.276 232 V C 1.114 177.256 176.094 0.080 0.000 1.030 232 V CA -0.014 62.342 62.300 0.093 0.000 1.033 232 V CB 0.437 32.373 31.823 0.189 0.000 0.993 232 V HN 0.636 nan 8.190 nan 0.000 0.477 233 E N 2.676 122.910 120.200 0.057 0.000 3.837 233 E HA 0.652 5.002 4.350 0.000 0.000 0.280 233 E C -0.069 176.561 176.600 0.049 0.000 1.282 233 E CA -0.260 56.169 56.400 0.048 0.000 1.431 233 E CB 1.476 31.197 29.700 0.036 0.000 1.509 233 E HN 0.699 nan 8.360 nan 0.000 0.728 234 S N -1.630 114.093 115.700 0.039 0.000 2.597 234 S HA 0.179 4.649 4.470 0.000 0.000 0.274 234 S C -0.208 174.409 174.600 0.028 0.000 1.132 234 S CA -0.576 57.646 58.200 0.037 0.000 0.835 234 S CB 1.111 64.336 63.200 0.040 0.000 1.092 234 S HN 0.189 nan 8.310 nan 0.000 0.457 235 V N 2.031 121.960 119.914 0.026 0.000 2.949 235 V HA 0.462 4.582 4.120 0.000 0.000 0.245 235 V C 2.008 178.113 176.094 0.018 0.000 1.086 235 V CA 0.974 63.285 62.300 0.018 0.000 1.097 235 V CB -0.225 31.607 31.823 0.013 0.000 0.762 235 V HN 1.600 nan 8.190 nan 0.000 0.470 236 G N 0.497 109.312 108.800 0.024 0.000 2.481 236 G HA2 -0.300 3.660 3.960 0.000 0.000 0.200 236 G HA3 -0.300 3.660 3.960 0.000 0.000 0.200 236 G C 1.238 176.154 174.900 0.027 0.000 1.012 236 G CA 0.894 46.008 45.100 0.024 0.000 0.676 236 G HN 0.623 nan 8.290 nan 0.000 0.488 237 S N 0.026 115.744 115.700 0.029 0.000 2.434 237 S HA 0.011 4.481 4.470 0.000 0.000 0.243 237 S C 0.994 175.615 174.600 0.035 0.000 1.045 237 S CA 1.594 59.815 58.200 0.036 0.000 1.019 237 S CB -0.062 63.164 63.200 0.043 0.000 0.811 237 S HN 0.882 nan 8.310 nan 0.000 0.485 238 I N 0.843 121.433 120.570 0.033 0.000 2.802 238 I HA 0.395 4.566 4.170 0.000 0.000 0.298 238 I C -3.011 173.124 176.117 0.029 0.000 1.176 238 I CA -2.832 58.486 61.300 0.030 0.000 1.025 238 I CB 2.579 40.598 38.000 0.031 0.000 1.243 238 I HN -0.143 nan 8.210 nan 0.000 0.424 239 P HA 0.047 nan 4.420 nan 0.000 0.271 239 P C 1.091 178.410 177.300 0.033 0.000 1.220 239 P CA -0.242 62.874 63.100 0.026 0.000 0.768 239 P CB 0.657 32.369 31.700 0.020 0.000 0.848 240 V N 2.636 122.574 119.914 0.039 0.000 2.313 240 V HA -0.391 3.729 4.120 0.000 0.000 0.261 240 V C 1.978 178.105 176.094 0.055 0.000 1.096 240 V CA 2.493 64.825 62.300 0.053 0.000 1.090 240 V CB -1.594 30.266 31.823 0.062 0.000 0.683 240 V HN 0.597 nan 8.190 nan 0.000 0.452 241 D N 0.463 120.886 120.400 0.038 0.000 2.108 241 D HA -0.272 4.368 4.640 0.000 0.000 0.190 241 D C 2.001 178.312 176.300 0.018 0.000 0.995 241 D CA 2.012 56.025 54.000 0.022 0.000 0.834 241 D CB -0.808 39.997 40.800 0.008 0.000 0.967 241 D HN 0.490 nan 8.370 nan 0.000 0.446 242 Q N 0.307 120.118 119.800 0.018 0.000 2.112 242 Q HA -0.071 4.269 4.340 0.000 0.000 0.206 242 Q C 2.623 178.638 176.000 0.026 0.000 0.987 242 Q CA 0.860 56.673 55.803 0.016 0.000 0.858 242 Q CB -0.748 27.999 28.738 0.015 0.000 0.905 242 Q HN 0.343 nan 8.270 nan 0.000 0.420 243 V N 0.653 120.589 119.914 0.037 0.000 3.284 243 V HA -0.140 3.980 4.120 0.000 0.000 0.273 243 V C 1.932 178.064 176.094 0.062 0.000 1.178 243 V CA 1.017 63.346 62.300 0.049 0.000 1.177 243 V CB -0.408 31.449 31.823 0.057 0.000 0.793 243 V HN 0.084 nan 8.190 nan 0.000 0.536 244 V N -1.988 117.958 119.914 0.054 0.000 3.250 244 V HA 0.059 4.179 4.120 0.000 0.000 0.240 244 V C 1.978 178.082 176.094 0.017 0.000 1.275 244 V CA 0.823 63.160 62.300 0.062 0.000 1.206 244 V CB 1.043 32.906 31.823 0.067 0.000 0.976 244 V HN 0.316 nan 8.190 nan 0.000 0.467 245 V N 0.661 120.574 119.914 -0.001 0.000 2.239 245 V HA -0.165 3.955 4.120 0.000 0.000 0.242 245 V C 2.503 178.597 176.094 -0.001 0.000 1.038 245 V CA 2.013 64.305 62.300 -0.013 0.000 1.002 245 V CB -0.863 30.951 31.823 -0.016 0.000 0.641 245 V HN 0.401 nan 8.190 nan 0.000 0.449 246 R N 0.572 121.076 120.500 0.007 0.000 2.139 246 R HA -0.154 4.186 4.340 0.000 0.000 0.243 246 R C 2.362 178.670 176.300 0.013 0.000 1.145 246 R CA 1.485 57.591 56.100 0.010 0.000 0.976 246 R CB -0.955 29.353 30.300 0.012 0.000 0.866 246 R HN 0.633 nan 8.270 nan 0.000 0.449 247 G N 1.937 110.749 108.800 0.020 0.000 2.604 247 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 247 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 247 G C 1.385 176.294 174.900 0.015 0.000 1.265 247 G CA 1.063 46.177 45.100 0.024 0.000 0.804 247 G HN 0.204 nan 8.290 nan 0.000 0.579 248 I N 1.290 121.867 120.570 0.012 0.000 2.367 248 I HA -0.244 3.926 4.170 0.000 0.000 0.256 248 I C 2.281 178.397 176.117 -0.001 0.000 1.132 248 I CA 1.720 63.021 61.300 0.002 0.000 1.397 248 I CB -0.294 37.700 38.000 -0.010 0.000 1.074 248 I HN 0.225 nan 8.210 nan 0.000 0.435 249 D N 0.324 120.724 120.400 0.001 0.000 2.106 249 D HA -0.118 4.522 4.640 0.000 0.000 0.203 249 D C 2.143 178.445 176.300 0.004 0.000 0.977 249 D CA 1.718 55.718 54.000 0.001 0.000 0.844 249 D CB -0.098 40.703 40.800 0.002 0.000 1.002 249 D HN 0.137 nan 8.370 nan 0.000 0.461 250 T N 1.017 115.575 114.554 0.008 0.000 2.652 250 T HA -0.179 4.171 4.350 0.000 0.000 0.267 250 T C 1.839 176.542 174.700 0.005 0.000 1.039 250 T CA 1.463 63.569 62.100 0.010 0.000 1.153 250 T CB -0.611 68.266 68.868 0.015 0.000 0.863 250 T HN 0.139 nan 8.240 nan 0.000 0.428 251 L N 1.372 122.596 121.223 0.003 0.000 2.051 251 L HA -0.180 4.160 4.340 0.000 0.000 0.214 251 L C 2.413 179.280 176.870 -0.004 0.000 1.076 251 L CA 1.952 56.791 54.840 -0.003 0.000 0.758 251 L CB -1.109 40.947 42.059 -0.005 0.000 0.890 251 L HN 0.334 nan 8.230 nan 0.000 0.433 252 Q N -0.363 119.435 119.800 -0.003 0.000 1.948 252 Q HA -0.280 4.060 4.340 0.000 0.000 0.205 252 Q C 2.277 178.276 176.000 -0.003 0.000 0.992 252 Q CA 2.338 58.139 55.803 -0.004 0.000 0.849 252 Q CB -0.183 28.553 28.738 -0.003 0.000 0.918 252 Q HN 0.527 nan 8.270 nan 0.000 0.421 253 K N 0.213 120.613 120.400 -0.000 0.000 2.090 253 K HA -0.293 4.027 4.320 0.000 0.000 0.218 253 K C 2.151 178.749 176.600 -0.004 0.000 1.055 253 K CA 2.381 58.669 56.287 0.000 0.000 0.941 253 K CB -0.195 32.309 32.500 0.005 0.000 0.722 253 K HN 0.206 nan 8.250 nan 0.000 0.458 254 K N 0.339 120.736 120.400 -0.005 0.000 1.991 254 K HA -0.142 4.178 4.320 0.000 0.000 0.212 254 K C 1.957 178.551 176.600 -0.010 0.000 1.049 254 K CA 1.722 58.004 56.287 -0.009 0.000 0.932 254 K CB -0.321 32.173 32.500 -0.011 0.000 0.717 254 K HN -0.037 nan 8.250 nan 0.000 0.441 255 V N 1.290 121.198 119.914 -0.009 0.000 2.944 255 V HA -0.269 3.851 4.120 0.000 0.000 0.265 255 V C 2.043 178.133 176.094 -0.007 0.000 1.125 255 V CA 1.829 64.124 62.300 -0.009 0.000 1.145 255 V CB -0.984 30.834 31.823 -0.008 0.000 0.725 255 V HN 0.380 nan 8.190 nan 0.000 0.510 256 A N 0.822 123.638 122.820 -0.007 0.000 1.871 256 A HA -0.071 4.249 4.320 0.000 0.000 0.211 256 A C 2.467 180.046 177.584 -0.007 0.000 1.207 256 A CA 1.243 53.277 52.037 -0.006 0.000 0.620 256 A CB -0.777 18.220 19.000 -0.004 0.000 0.860 256 A HN 0.643 nan 8.150 nan 0.000 0.450 257 S N 0.009 115.704 115.700 -0.009 0.000 2.461 257 S HA -0.186 4.284 4.470 0.000 0.000 0.246 257 S C 1.502 176.094 174.600 -0.013 0.000 1.007 257 S CA 1.766 59.958 58.200 -0.012 0.000 0.976 257 S CB -0.597 62.593 63.200 -0.017 0.000 0.763 257 S HN 0.270 nan 8.310 nan 0.000 0.508 258 I N 0.335 120.899 120.570 -0.011 0.000 2.480 258 I HA 0.169 4.339 4.170 0.000 0.000 0.251 258 I C 2.140 178.252 176.117 -0.009 0.000 1.124 258 I CA 0.338 61.632 61.300 -0.011 0.000 1.444 258 I CB -0.695 37.299 38.000 -0.010 0.000 1.098 258 I HN 0.234 nan 8.210 nan 0.000 0.428 259 L N -0.431 120.788 121.223 -0.007 0.000 2.056 259 L HA -0.150 4.190 4.340 0.000 0.000 0.207 259 L C 2.318 179.185 176.870 -0.006 0.000 1.078 259 L CA 1.531 56.367 54.840 -0.006 0.000 0.749 259 L CB -0.857 41.199 42.059 -0.005 0.000 0.901 259 L HN 0.186 nan 8.230 nan 0.000 0.433 260 L N -0.578 120.642 121.223 -0.006 0.000 1.994 260 L HA -0.147 4.193 4.340 0.000 0.000 0.208 260 L C 2.501 179.366 176.870 -0.007 0.000 1.071 260 L CA 2.138 56.975 54.840 -0.006 0.000 0.745 260 L CB -0.969 41.086 42.059 -0.007 0.000 0.892 260 L HN 0.215 nan 8.230 nan 0.000 0.431 261 A N -0.696 122.118 122.820 -0.009 0.000 1.902 261 A HA -0.193 4.127 4.320 0.000 0.000 0.217 261 A C 2.318 179.897 177.584 -0.009 0.000 1.181 261 A CA 1.888 53.919 52.037 -0.010 0.000 0.623 261 A CB -1.022 17.970 19.000 -0.013 0.000 0.818 261 A HN 0.498 nan 8.150 nan 0.000 0.443 262 L N -0.611 120.607 121.223 -0.008 0.000 2.261 262 L HA -0.177 4.163 4.340 0.000 0.000 0.216 262 L C 2.578 179.445 176.870 -0.005 0.000 1.114 262 L CA 1.601 56.437 54.840 -0.007 0.000 0.777 262 L CB -0.410 41.646 42.059 -0.006 0.000 0.910 262 L HN 0.426 nan 8.230 nan 0.000 0.440 263 T N -1.300 113.251 114.554 -0.005 0.000 2.781 263 T HA -0.157 4.193 4.350 0.000 0.000 0.252 263 T C 1.586 176.284 174.700 -0.004 0.000 1.039 263 T CA 0.783 62.880 62.100 -0.004 0.000 1.147 263 T CB -0.051 68.814 68.868 -0.004 0.000 0.865 263 T HN 0.345 nan 8.240 nan 0.000 0.423 264 Q N 0.407 120.204 119.800 -0.005 0.000 2.585 264 Q HA 0.050 4.390 4.340 0.000 0.000 0.219 264 Q C 1.650 177.647 176.000 -0.005 0.000 0.984 264 Q CA 0.759 56.559 55.803 -0.005 0.000 0.915 264 Q CB -0.261 28.473 28.738 -0.006 0.000 0.967 264 Q HN 0.448 nan 8.270 nan 0.000 0.530 265 M N -0.722 118.875 119.600 -0.005 0.000 2.313 265 M HA 0.045 4.526 4.480 0.000 0.000 0.273 265 M C 0.213 176.510 176.300 -0.004 0.000 1.049 265 M CA 0.154 55.451 55.300 -0.005 0.000 1.004 265 M CB 0.753 33.349 32.600 -0.006 0.000 1.461 265 M HN -0.047 nan 8.290 nan 0.000 0.514 266 D N -0.017 120.381 120.400 -0.004 0.000 2.277 266 D HA -0.038 4.602 4.640 0.000 0.000 0.209 266 D C 1.630 177.928 176.300 -0.003 0.000 0.970 266 D CA 0.727 54.725 54.000 -0.003 0.000 0.874 266 D CB 0.325 41.123 40.800 -0.003 0.000 0.982 266 D HN 0.312 nan 8.370 nan 0.000 0.504 267 Q N 0.790 120.588 119.800 -0.003 0.000 2.234 267 Q HA -0.068 4.273 4.340 0.000 0.000 0.206 267 Q C 0.172 176.171 176.000 -0.002 0.000 0.980 267 Q CA 1.028 56.830 55.803 -0.002 0.000 0.869 267 Q CB 0.115 28.851 28.738 -0.002 0.000 0.912 267 Q HN 0.476 nan 8.270 nan 0.000 0.436 268 D N 0.000 120.398 120.400 -0.003 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683