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 2e2j_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 0.000 174.595 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 3 E N 1.208 121.403 120.200 -0.009 0.000 8.706 3 E HA -0.164 4.189 4.350 0.006 0.000 0.467 3 E C 0.481 177.076 176.600 -0.008 0.000 1.156 3 E CA 1.309 57.703 56.400 -0.010 0.000 2.010 3 E CB -0.736 28.956 29.700 -0.013 0.000 1.008 3 E HN 0.759 nan 8.360 nan 0.000 0.266 4 E N 1.213 121.408 120.200 -0.008 0.000 2.033 4 E HA 0.271 4.624 4.350 0.006 0.000 0.197 4 E C 1.479 178.076 176.600 -0.005 0.000 0.955 4 E CA 0.122 56.519 56.400 -0.006 0.000 0.855 4 E CB -0.670 29.026 29.700 -0.006 0.000 0.841 4 E HN 0.483 nan 8.360 nan 0.000 0.476 5 G N 1.395 110.191 108.800 -0.007 0.000 3.107 5 G HA2 0.163 4.127 3.960 0.006 0.000 0.155 5 G HA3 0.163 4.127 3.960 0.006 0.000 0.155 5 G C -1.892 173.005 174.900 -0.006 0.000 1.875 5 G CA -0.400 44.697 45.100 -0.006 0.000 1.004 5 G HN 0.183 nan 8.290 nan 0.000 0.480 6 P HA -0.012 nan 4.420 nan 0.000 0.263 6 P C -0.630 176.666 177.300 -0.008 0.000 1.145 6 P CA 1.037 64.130 63.100 -0.011 0.000 0.755 6 P CB 0.258 31.945 31.700 -0.022 0.000 0.746 7 Q N 1.360 121.161 119.800 0.002 0.000 2.375 7 Q HA 0.556 4.899 4.340 0.006 0.000 0.271 7 Q C -0.748 175.260 176.000 0.013 0.000 1.074 7 Q CA -0.845 54.959 55.803 0.002 0.000 0.808 7 Q CB 2.618 31.359 28.738 0.005 0.000 1.327 7 Q HN 0.126 nan 8.270 nan 0.000 0.441 8 V N 1.630 121.543 119.914 -0.002 0.000 2.769 8 V HA 0.578 4.701 4.120 0.006 0.000 0.312 8 V C -0.570 175.533 176.094 0.014 0.000 1.061 8 V CA -0.866 61.441 62.300 0.012 0.000 0.931 8 V CB 2.224 33.996 31.823 -0.085 0.000 1.010 8 V HN 0.599 nan 8.190 nan 0.000 0.433 9 K N 4.424 124.857 120.400 0.055 0.000 2.637 9 K HA 0.543 4.867 4.320 0.006 0.000 0.248 9 K C -1.384 175.262 176.600 0.075 0.000 0.971 9 K CA -0.638 55.666 56.287 0.030 0.000 0.858 9 K CB 1.970 34.464 32.500 -0.009 0.000 1.170 9 K HN 0.424 nan 8.250 nan 0.000 0.443 10 I N 3.966 124.572 120.570 0.060 0.000 2.441 10 I HA 0.125 4.298 4.170 0.006 0.000 0.287 10 I C 1.468 177.625 176.117 0.068 0.000 1.049 10 I CA -0.043 61.316 61.300 0.099 0.000 1.381 10 I CB 0.619 38.656 38.000 0.061 0.000 1.409 10 I HN 0.724 nan 8.210 nan 0.000 0.523 11 R N 4.002 124.554 120.500 0.087 0.000 2.167 11 R HA 0.372 4.716 4.340 0.006 0.000 0.201 11 R C 0.155 176.502 176.300 0.078 0.000 1.024 11 R CA -0.071 56.067 56.100 0.063 0.000 1.053 11 R CB 0.564 30.895 30.300 0.053 0.000 0.987 11 R HN 0.581 nan 8.270 nan 0.000 0.493 12 E N 0.344 120.602 120.200 0.097 0.000 2.290 12 E HA 0.632 4.985 4.350 0.006 0.000 0.274 12 E C -1.851 174.805 176.600 0.092 0.000 0.889 12 E CA -0.768 55.683 56.400 0.085 0.000 0.760 12 E CB 2.478 32.227 29.700 0.083 0.000 1.206 12 E HN 0.354 nan 8.360 nan 0.000 0.419 13 A N 1.879 124.742 122.820 0.072 0.000 2.486 13 A HA 0.783 5.107 4.320 0.006 0.000 0.300 13 A C -0.732 176.883 177.584 0.051 0.000 1.048 13 A CA -0.510 51.568 52.037 0.068 0.000 0.696 13 A CB 1.603 20.637 19.000 0.057 0.000 1.278 13 A HN 0.572 nan 8.150 nan 0.000 0.405 14 S N 0.986 116.717 115.700 0.051 0.000 2.851 14 S HA 0.511 4.984 4.470 0.006 0.000 0.313 14 S C 0.446 175.067 174.600 0.036 0.000 1.163 14 S CA -0.604 57.619 58.200 0.039 0.000 0.850 14 S CB 0.863 64.086 63.200 0.039 0.000 1.245 14 S HN 0.567 nan 8.310 nan 0.000 0.558 15 K N 0.252 120.669 120.400 0.029 0.000 2.211 15 K HA -0.016 4.308 4.320 0.006 0.000 0.203 15 K C 0.094 176.713 176.600 0.032 0.000 1.050 15 K CA 1.685 57.988 56.287 0.026 0.000 0.945 15 K CB -0.329 32.183 32.500 0.020 0.000 0.732 15 K HN 0.549 nan 8.250 nan 0.000 0.451 16 D N -0.792 119.631 120.400 0.038 0.000 2.449 16 D HA 0.098 4.742 4.640 0.006 0.000 0.210 16 D C -0.150 176.184 176.300 0.057 0.000 1.094 16 D CA 0.099 54.125 54.000 0.043 0.000 0.846 16 D CB 0.474 41.297 40.800 0.038 0.000 1.003 16 D HN 0.044 nan 8.370 nan 0.000 0.504 17 N N 0.270 119.008 118.700 0.064 0.000 2.225 17 N HA 0.429 5.172 4.740 0.006 0.000 0.298 17 N C -1.484 174.089 175.510 0.106 0.000 1.076 17 N CA -0.458 52.643 53.050 0.084 0.000 0.792 17 N CB 3.394 41.926 38.487 0.075 0.000 1.498 17 N HN -0.280 nan 8.380 nan 0.000 0.474 18 V N 0.892 120.900 119.914 0.156 0.000 2.419 18 V HA 0.241 4.365 4.120 0.006 0.000 0.287 18 V C -0.614 175.683 176.094 0.339 0.000 1.017 18 V CA -0.804 61.628 62.300 0.221 0.000 0.844 18 V CB 1.689 33.636 31.823 0.207 0.000 1.011 18 V HN 0.572 nan 8.190 nan 0.000 0.429 19 D N 5.394 125.945 120.400 0.252 0.000 2.317 19 D HA 0.581 5.224 4.640 0.006 0.000 0.234 19 D C -0.967 175.489 176.300 0.260 0.000 1.112 19 D CA -0.084 54.025 54.000 0.182 0.000 0.840 19 D CB 1.341 42.215 40.800 0.124 0.000 1.078 19 D HN 0.478 nan 8.370 nan 0.000 0.486 20 F N 2.925 122.919 119.950 0.072 0.000 2.588 20 F HA 0.408 4.939 4.527 0.006 0.000 0.318 20 F C -0.084 175.726 175.800 0.016 0.000 1.155 20 F CA -1.402 56.617 58.000 0.033 0.000 0.967 20 F CB 0.489 39.499 39.000 0.017 0.000 1.236 20 F HN -0.025 nan 8.300 nan 0.000 0.455 21 I N 2.729 123.302 120.570 0.004 0.000 3.245 21 I HA 0.047 4.221 4.170 0.006 0.000 0.290 21 I C -0.184 175.995 176.117 0.104 0.000 1.269 21 I CA 0.003 61.218 61.300 -0.141 0.000 1.383 21 I CB 0.586 38.468 38.000 -0.197 0.000 1.337 21 I HN 0.881 nan 8.210 nan 0.000 0.599 22 L N 3.224 124.470 121.223 0.039 0.000 2.457 22 L HA 0.306 4.649 4.340 0.006 0.000 0.259 22 L C -0.071 176.857 176.870 0.096 0.000 1.377 22 L CA 0.075 55.005 54.840 0.150 0.000 0.887 22 L CB 0.718 42.919 42.059 0.237 0.000 1.085 22 L HN 0.643 nan 8.230 nan 0.000 0.509 23 S N 1.484 117.216 115.700 0.053 0.000 2.589 23 S HA 0.168 4.642 4.470 0.006 0.000 0.265 23 S C 0.749 175.389 174.600 0.066 0.000 1.342 23 S CA 0.135 58.367 58.200 0.054 0.000 1.005 23 S CB 0.579 63.791 63.200 0.020 0.000 0.909 23 S HN 0.767 nan 8.310 nan 0.000 0.555 24 N N -0.686 118.063 118.700 0.081 0.000 2.725 24 N HA -0.157 4.586 4.740 0.006 0.000 0.251 24 N C -0.719 174.817 175.510 0.043 0.000 1.031 24 N CA 0.812 53.898 53.050 0.060 0.000 0.720 24 N CB -1.410 37.096 38.487 0.031 0.000 0.930 24 N HN 0.550 nan 8.380 nan 0.000 0.543 25 V N -3.084 116.864 119.914 0.058 0.000 3.102 25 V HA 0.623 4.746 4.120 0.006 0.000 0.312 25 V C 0.407 176.500 176.094 -0.001 0.000 1.135 25 V CA -1.253 61.033 62.300 -0.023 0.000 1.022 25 V CB 1.849 33.587 31.823 -0.141 0.000 1.056 25 V HN 0.002 nan 8.190 nan 0.000 0.436 26 D N 0.664 121.039 120.400 -0.041 0.000 2.423 26 D HA 0.201 4.844 4.640 0.006 0.000 0.238 26 D C 0.949 177.195 176.300 -0.090 0.000 1.142 26 D CA 0.230 54.221 54.000 -0.015 0.000 0.884 26 D CB 1.211 41.997 40.800 -0.023 0.000 1.199 26 D HN 0.734 nan 8.370 nan 0.000 0.438 27 L N 2.649 123.906 121.223 0.058 0.000 1.989 27 L HA -0.230 4.113 4.340 0.006 0.000 0.211 27 L C 2.004 178.849 176.870 -0.041 0.000 1.071 27 L CA 2.116 57.002 54.840 0.077 0.000 0.749 27 L CB -0.412 41.688 42.059 0.069 0.000 0.890 27 L HN 0.488 nan 8.230 nan 0.000 0.431 28 A N -0.278 122.531 122.820 -0.017 0.000 1.971 28 A HA -0.354 3.969 4.320 0.006 0.000 0.222 28 A C 2.357 179.910 177.584 -0.052 0.000 1.182 28 A CA 2.697 54.721 52.037 -0.022 0.000 0.649 28 A CB -0.804 18.191 19.000 -0.008 0.000 0.818 28 A HN 0.720 nan 8.150 nan 0.000 0.458 29 M N -0.930 118.619 119.600 -0.085 0.000 2.134 29 M HA 0.040 4.524 4.480 0.006 0.000 0.262 29 M C 2.340 178.571 176.300 -0.115 0.000 1.076 29 M CA 1.487 56.732 55.300 -0.092 0.000 1.143 29 M CB -0.224 32.318 32.600 -0.098 0.000 1.346 29 M HN 0.393 nan 8.290 nan 0.000 0.421 30 A N 0.534 123.222 122.820 -0.219 0.000 1.958 30 A HA -0.266 4.058 4.320 0.006 0.000 0.221 30 A C 1.758 179.327 177.584 -0.025 0.000 1.178 30 A CA 2.465 54.393 52.037 -0.181 0.000 0.642 30 A CB -1.300 17.367 19.000 -0.555 0.000 0.816 30 A HN 0.705 nan 8.150 nan 0.000 0.453 31 N N -0.254 118.410 118.700 -0.061 0.000 2.051 31 N HA -0.094 4.649 4.740 0.006 0.000 0.192 31 N C 1.772 177.211 175.510 -0.117 0.000 1.049 31 N CA 1.728 54.689 53.050 -0.148 0.000 0.845 31 N CB -0.328 38.100 38.487 -0.098 0.000 1.031 31 N HN 0.273 nan 8.380 nan 0.000 0.425 32 S N -0.176 115.481 115.700 -0.071 0.000 2.484 32 S HA -0.125 4.348 4.470 0.006 0.000 0.250 32 S C 1.597 176.172 174.600 -0.040 0.000 0.995 32 S CA 0.608 58.778 58.200 -0.051 0.000 0.967 32 S CB -0.284 62.894 63.200 -0.037 0.000 0.752 32 S HN 0.293 nan 8.310 nan 0.000 0.517 33 L N 1.204 122.405 121.223 -0.038 0.000 2.130 33 L HA 0.172 4.516 4.340 0.006 0.000 0.200 33 L C 2.423 179.295 176.870 0.003 0.000 1.075 33 L CA 1.057 55.893 54.840 -0.006 0.000 0.768 33 L CB -0.409 41.660 42.059 0.017 0.000 0.933 33 L HN 0.106 nan 8.230 nan 0.000 0.451 34 R N 0.065 120.553 120.500 -0.020 0.000 2.103 34 R HA -0.209 4.134 4.340 0.006 0.000 0.242 34 R C 2.204 178.474 176.300 -0.051 0.000 1.142 34 R CA 1.784 57.860 56.100 -0.041 0.000 0.960 34 R CB -0.255 29.941 30.300 -0.172 0.000 0.858 34 R HN 0.371 nan 8.270 nan 0.000 0.439 35 R N 0.181 120.638 120.500 -0.071 0.000 2.075 35 R HA -0.091 4.252 4.340 0.006 0.000 0.230 35 R C 2.457 178.747 176.300 -0.017 0.000 1.140 35 R CA 1.514 57.584 56.100 -0.049 0.000 0.928 35 R CB -1.085 29.183 30.300 -0.053 0.000 0.834 35 R HN 0.116 nan 8.270 nan 0.000 0.429 36 V N 1.761 121.668 119.914 -0.012 0.000 2.380 36 V HA -0.295 3.829 4.120 0.006 0.000 0.251 36 V C 2.318 178.421 176.094 0.015 0.000 1.063 36 V CA 1.834 64.136 62.300 0.002 0.000 1.055 36 V CB -0.310 31.513 31.823 -0.000 0.000 0.657 36 V HN 0.361 nan 8.190 nan 0.000 0.455 37 M N -1.189 118.421 119.600 0.018 0.000 2.149 37 M HA -0.163 4.321 4.480 0.006 0.000 0.261 37 M C 1.881 178.202 176.300 0.036 0.000 1.064 37 M CA 1.985 57.305 55.300 0.033 0.000 1.102 37 M CB -0.113 32.516 32.600 0.048 0.000 1.369 37 M HN 0.302 nan 8.290 nan 0.000 0.408 38 I N -0.212 120.373 120.570 0.025 0.000 2.193 38 I HA -0.164 4.010 4.170 0.006 0.000 0.240 38 I C 2.433 178.574 176.117 0.041 0.000 1.084 38 I CA 1.789 63.107 61.300 0.029 0.000 1.365 38 I CB -1.472 36.535 38.000 0.012 0.000 1.064 38 I HN 0.315 nan 8.210 nan 0.000 0.410 39 A N -0.268 122.573 122.820 0.035 0.000 1.973 39 A HA 0.035 4.358 4.320 0.006 0.000 0.210 39 A C 1.859 179.478 177.584 0.058 0.000 1.200 39 A CA 0.368 52.434 52.037 0.048 0.000 0.707 39 A CB -0.115 18.904 19.000 0.032 0.000 0.862 39 A HN 0.414 nan 8.150 nan 0.000 0.461 40 E N -0.140 120.085 120.200 0.042 0.000 2.526 40 E HA 0.210 4.564 4.350 0.006 0.000 0.208 40 E C -0.231 176.391 176.600 0.036 0.000 0.997 40 E CA -0.326 56.096 56.400 0.037 0.000 0.961 40 E CB 0.360 30.073 29.700 0.021 0.000 1.030 40 E HN 0.775 nan 8.360 nan 0.000 0.483 41 I N 0.075 120.668 120.570 0.038 0.000 2.396 41 I HA 0.346 4.519 4.170 0.006 0.000 0.289 41 I C -2.527 173.605 176.117 0.025 0.000 1.056 41 I CA -2.426 58.891 61.300 0.029 0.000 1.365 41 I CB 0.153 38.169 38.000 0.025 0.000 1.407 41 I HN -0.304 nan 8.210 nan 0.000 0.509 42 P HA 0.520 nan 4.420 nan 0.000 0.276 42 P C -0.494 176.770 177.300 -0.060 0.000 1.261 42 P CA -0.201 62.867 63.100 -0.055 0.000 0.800 42 P CB 1.187 32.822 31.700 -0.108 0.000 1.066 43 T N -0.596 113.895 114.554 -0.105 0.000 2.700 43 T HA 0.445 4.799 4.350 0.006 0.000 0.307 43 T C -1.734 172.940 174.700 -0.043 0.000 1.580 43 T CA -0.397 61.691 62.100 -0.020 0.000 0.992 43 T CB 0.575 69.508 68.868 0.108 0.000 1.577 43 T HN 0.258 nan 8.240 nan 0.000 0.496 44 L N 1.516 122.781 121.223 0.071 0.000 2.341 44 L HA 0.950 5.294 4.340 0.006 0.000 0.278 44 L C -0.864 176.148 176.870 0.237 0.000 1.005 44 L CA -0.093 54.816 54.840 0.116 0.000 0.818 44 L CB 1.030 43.101 42.059 0.019 0.000 1.259 44 L HN 0.989 nan 8.230 nan 0.000 0.418 45 A N 4.363 127.397 122.820 0.356 0.000 2.610 45 A HA 0.620 4.944 4.320 0.006 0.000 0.291 45 A C -1.138 176.493 177.584 0.078 0.000 1.086 45 A CA -0.765 51.354 52.037 0.136 0.000 0.677 45 A CB 0.788 19.781 19.000 -0.013 0.000 1.278 45 A HN 0.527 nan 8.150 nan 0.000 0.414 46 I N 1.177 121.722 120.570 -0.041 0.000 2.826 46 I HA 0.002 4.175 4.170 0.006 0.000 0.295 46 I C 0.466 176.526 176.117 -0.096 0.000 1.213 46 I CA 1.268 62.532 61.300 -0.061 0.000 1.436 46 I CB 0.100 38.045 38.000 -0.091 0.000 1.348 46 I HN 0.872 nan 8.210 nan 0.000 0.570 47 D N 2.827 123.208 120.400 -0.032 0.000 2.562 47 D HA 0.127 4.771 4.640 0.006 0.000 0.246 47 D C -0.307 175.979 176.300 -0.024 0.000 1.347 47 D CA 0.063 54.048 54.000 -0.026 0.000 0.800 47 D CB 0.593 41.503 40.800 0.183 0.000 1.111 47 D HN 0.484 nan 8.370 nan 0.000 0.508 48 S N -0.230 115.445 115.700 -0.043 0.000 2.570 48 S HA 0.532 5.006 4.470 0.006 0.000 0.286 48 S C -1.926 172.654 174.600 -0.035 0.000 1.143 48 S CA -0.568 57.614 58.200 -0.030 0.000 0.921 48 S CB 1.063 64.251 63.200 -0.020 0.000 1.108 48 S HN -0.098 nan 8.310 nan 0.000 0.456 49 V N 4.100 124.003 119.914 -0.018 0.000 2.577 49 V HA 0.551 4.674 4.120 0.006 0.000 0.303 49 V C -0.784 175.314 176.094 0.007 0.000 1.042 49 V CA -0.723 61.572 62.300 -0.010 0.000 0.872 49 V CB 1.852 33.669 31.823 -0.010 0.000 0.998 49 V HN 0.898 nan 8.190 nan 0.000 0.423 50 E N 3.118 123.325 120.200 0.013 0.000 2.073 50 E HA 0.502 4.856 4.350 0.006 0.000 0.269 50 E C -0.952 175.660 176.600 0.020 0.000 0.917 50 E CA -0.423 55.990 56.400 0.022 0.000 0.757 50 E CB 2.034 31.753 29.700 0.032 0.000 1.111 50 E HN 0.489 nan 8.360 nan 0.000 0.410 51 V N 3.369 123.295 119.914 0.020 0.000 2.432 51 V HA 0.080 4.203 4.120 0.006 0.000 0.275 51 V C 1.070 177.176 176.094 0.020 0.000 1.043 51 V CA -0.028 62.284 62.300 0.019 0.000 0.925 51 V CB 1.387 33.221 31.823 0.019 0.000 0.985 51 V HN 0.811 nan 8.190 nan 0.000 0.466 52 E N 2.730 122.943 120.200 0.021 0.000 2.192 52 E HA 0.115 4.468 4.350 0.006 0.000 0.196 52 E C -0.035 176.578 176.600 0.022 0.000 0.922 52 E CA 0.582 56.996 56.400 0.022 0.000 0.924 52 E CB 0.826 30.540 29.700 0.024 0.000 0.911 52 E HN 0.758 nan 8.360 nan 0.000 0.478 53 T N 0.633 115.201 114.554 0.024 0.000 2.916 53 T HA 0.398 4.751 4.350 0.006 0.000 0.298 53 T C -1.070 173.638 174.700 0.013 0.000 1.031 53 T CA -0.848 61.266 62.100 0.022 0.000 0.993 53 T CB 1.519 70.408 68.868 0.034 0.000 1.045 53 T HN 0.044 nan 8.240 nan 0.000 0.454 54 N N 1.561 120.262 118.700 0.002 0.000 2.653 54 N HA 0.233 4.976 4.740 0.006 0.000 0.261 54 N C -0.417 175.077 175.510 -0.026 0.000 1.216 54 N CA -0.577 52.465 53.050 -0.013 0.000 0.784 54 N CB 0.953 39.437 38.487 -0.005 0.000 1.327 54 N HN 0.649 nan 8.380 nan 0.000 0.539 55 T N -0.362 114.165 114.554 -0.045 0.000 3.213 55 T HA 0.326 4.680 4.350 0.006 0.000 0.240 55 T C 0.268 174.920 174.700 -0.080 0.000 1.033 55 T CA -0.373 61.693 62.100 -0.058 0.000 1.087 55 T CB -0.407 68.424 68.868 -0.062 0.000 1.119 55 T HN 0.269 nan 8.240 nan 0.000 0.571 56 T N 0.704 115.212 114.554 -0.076 0.000 2.852 56 T HA 0.396 4.750 4.350 0.006 0.000 0.281 56 T C 1.796 176.439 174.700 -0.095 0.000 0.993 56 T CA -0.343 61.700 62.100 -0.095 0.000 0.933 56 T CB 1.293 70.102 68.868 -0.098 0.000 1.187 56 T HN 0.244 nan 8.240 nan 0.000 0.559 57 V N -1.873 117.971 119.914 -0.115 0.000 3.506 57 V HA 0.367 4.490 4.120 0.006 0.000 0.263 57 V C 0.653 176.648 176.094 -0.166 0.000 1.203 57 V CA 0.290 62.518 62.300 -0.121 0.000 1.133 57 V CB -0.971 30.781 31.823 -0.118 0.000 0.802 57 V HN 0.518 nan 8.190 nan 0.000 0.459 58 L N 1.882 122.983 121.223 -0.205 0.000 2.371 58 L HA 0.673 5.016 4.340 0.006 0.000 0.272 58 L C 1.020 177.807 176.870 -0.139 0.000 1.124 58 L CA 0.017 54.681 54.840 -0.294 0.000 0.816 58 L CB 1.068 42.917 42.059 -0.350 0.000 1.129 58 L HN 0.317 nan 8.230 nan 0.000 0.448 59 A N 2.522 125.297 122.820 -0.076 0.000 2.325 59 A HA 0.055 4.379 4.320 0.006 0.000 0.260 59 A C 0.615 178.242 177.584 0.071 0.000 1.133 59 A CA 0.049 52.104 52.037 0.031 0.000 0.801 59 A CB 0.131 19.187 19.000 0.093 0.000 1.092 59 A HN 0.863 nan 8.150 nan 0.000 0.504 60 D N -0.474 119.965 120.400 0.065 0.000 2.085 60 D HA -0.099 4.545 4.640 0.006 0.000 0.199 60 D C 1.873 178.228 176.300 0.091 0.000 0.981 60 D CA 1.645 55.681 54.000 0.060 0.000 0.834 60 D CB -0.050 40.773 40.800 0.038 0.000 0.992 60 D HN 0.741 nan 8.370 nan 0.000 0.457 61 E N 0.328 120.583 120.200 0.093 0.000 2.511 61 E HA -0.120 4.233 4.350 0.006 0.000 0.196 61 E C 1.616 178.287 176.600 0.118 0.000 1.066 61 E CA 0.126 56.575 56.400 0.081 0.000 0.871 61 E CB -0.452 29.273 29.700 0.042 0.000 0.863 61 E HN 0.401 nan 8.360 nan 0.000 0.520 62 F N 1.485 121.440 119.950 0.009 0.000 2.074 62 F HA -0.048 4.482 4.527 0.005 0.000 0.293 62 F C 2.222 178.053 175.800 0.052 0.000 1.116 62 F CA 1.192 59.199 58.000 0.012 0.000 1.212 62 F CB -0.027 38.967 39.000 -0.010 0.000 0.998 62 F HN -0.130 nan 8.300 nan 0.000 0.471 63 I N 0.611 121.424 120.570 0.405 0.000 2.118 63 I HA -0.387 3.787 4.170 0.006 0.000 0.241 63 I C 2.696 178.900 176.117 0.146 0.000 1.070 63 I CA 1.455 62.903 61.300 0.247 0.000 1.327 63 I CB -0.872 37.200 38.000 0.120 0.000 1.034 63 I HN 0.278 nan 8.210 nan 0.000 0.405 64 A N -0.102 122.780 122.820 0.103 0.000 1.948 64 A HA -0.353 3.970 4.320 0.006 0.000 0.220 64 A C 2.177 179.767 177.584 0.010 0.000 1.177 64 A CA 2.457 54.517 52.037 0.039 0.000 0.636 64 A CB -1.185 17.833 19.000 0.031 0.000 0.815 64 A HN 0.650 nan 8.150 nan 0.000 0.449 65 H N -0.504 118.530 119.070 -0.060 0.000 2.353 65 H HA -0.037 4.522 4.556 0.005 0.000 0.300 65 H C 2.234 177.507 175.328 -0.092 0.000 1.090 65 H CA 1.856 57.836 56.048 -0.113 0.000 1.327 65 H CB -0.061 29.593 29.762 -0.179 0.000 1.383 65 H HN 0.419 nan 8.280 nan 0.000 0.508 66 R N 0.058 120.580 120.500 0.037 0.000 2.120 66 R HA -0.093 4.250 4.340 0.006 0.000 0.234 66 R C 2.400 178.663 176.300 -0.061 0.000 1.123 66 R CA 1.418 57.531 56.100 0.023 0.000 0.975 66 R CB -0.268 30.128 30.300 0.159 0.000 0.866 66 R HN 0.398 nan 8.270 nan 0.000 0.446 67 L N -0.331 120.857 121.223 -0.059 0.000 2.093 67 L HA -0.035 4.309 4.340 0.006 0.000 0.208 67 L C 2.637 179.423 176.870 -0.140 0.000 1.085 67 L CA 1.221 56.018 54.840 -0.071 0.000 0.755 67 L CB -0.953 41.078 42.059 -0.045 0.000 0.904 67 L HN 0.287 nan 8.230 nan 0.000 0.435 68 G N 0.654 109.314 108.800 -0.233 0.000 2.505 68 G HA2 -0.252 3.711 3.960 0.006 0.000 0.220 68 G HA3 -0.252 3.711 3.960 0.006 0.000 0.220 68 G C 1.492 176.221 174.900 -0.285 0.000 1.145 68 G CA 0.652 45.549 45.100 -0.339 0.000 0.761 68 G HN 0.166 nan 8.290 nan 0.000 0.571 69 L N 0.567 121.646 121.223 -0.241 0.000 2.395 69 L HA 0.268 4.611 4.340 0.006 0.000 0.218 69 L C 1.297 178.116 176.870 -0.085 0.000 1.130 69 L CA 0.264 55.008 54.840 -0.160 0.000 0.826 69 L CB -0.798 41.176 42.059 -0.142 0.000 0.941 69 L HN 0.202 nan 8.230 nan 0.000 0.451 70 I N 3.162 123.690 120.570 -0.070 0.000 2.587 70 I HA 0.002 4.175 4.170 0.006 0.000 0.284 70 I C -1.645 174.464 176.117 -0.014 0.000 1.134 70 I CA -1.195 60.090 61.300 -0.025 0.000 1.410 70 I CB 0.297 38.290 38.000 -0.013 0.000 1.392 70 I HN -0.042 nan 8.210 nan 0.000 0.545 71 P HA 0.178 nan 4.420 nan 0.000 0.271 71 P C -0.905 176.413 177.300 0.030 0.000 1.233 71 P CA 0.081 63.194 63.100 0.021 0.000 0.764 71 P CB 0.634 32.351 31.700 0.028 0.000 0.825 72 L N 2.684 123.928 121.223 0.036 0.000 2.317 72 L HA 0.345 4.688 4.340 0.006 0.000 0.281 72 L C 0.790 177.689 176.870 0.049 0.000 1.024 72 L CA -1.213 53.650 54.840 0.038 0.000 0.810 72 L CB 1.580 43.654 42.059 0.025 0.000 1.240 72 L HN 0.292 nan 8.230 nan 0.000 0.427 73 Q N 1.398 121.236 119.800 0.063 0.000 2.239 73 Q HA 0.006 4.349 4.340 0.006 0.000 0.286 73 Q C -0.094 175.936 176.000 0.050 0.000 1.102 73 Q CA 0.632 56.480 55.803 0.074 0.000 0.936 73 Q CB 0.713 29.531 28.738 0.134 0.000 1.127 73 Q HN 0.593 nan 8.270 nan 0.000 0.380 74 S N 4.465 120.188 115.700 0.039 0.000 2.651 74 S HA 0.078 4.551 4.470 0.006 0.000 0.246 74 S C 0.688 175.294 174.600 0.011 0.000 1.039 74 S CA -0.275 57.936 58.200 0.018 0.000 1.013 74 S CB -0.042 63.169 63.200 0.018 0.000 0.861 74 S HN 0.815 nan 8.310 nan 0.000 0.485 75 M N 2.509 122.123 119.600 0.023 0.000 2.115 75 M HA -0.104 4.379 4.480 0.006 0.000 0.258 75 M C 0.513 176.815 176.300 0.003 0.000 1.071 75 M CA 1.983 57.293 55.300 0.016 0.000 1.100 75 M CB -0.223 32.391 32.600 0.024 0.000 1.292 75 M HN -0.025 nan 8.290 nan 0.000 0.415 76 D N 0.308 120.711 120.400 0.004 0.000 2.434 76 D HA 0.081 4.724 4.640 0.006 0.000 0.232 76 D C 1.465 177.749 176.300 -0.026 0.000 1.166 76 D CA 0.088 54.084 54.000 -0.007 0.000 0.830 76 D CB -0.316 40.485 40.800 0.002 0.000 0.960 76 D HN 0.387 nan 8.370 nan 0.000 0.497 77 I N 0.586 121.133 120.570 -0.038 0.000 2.850 77 I HA -0.191 3.982 4.170 0.006 0.000 0.266 77 I C 1.565 177.624 176.117 -0.098 0.000 1.257 77 I CA 1.134 62.391 61.300 -0.073 0.000 1.465 77 I CB 0.048 38.000 38.000 -0.080 0.000 1.091 77 I HN 0.038 nan 8.210 nan 0.000 0.467 78 E N 0.153 120.313 120.200 -0.067 0.000 2.358 78 E HA -0.167 4.186 4.350 0.006 0.000 0.195 78 E C 1.455 178.023 176.600 -0.053 0.000 1.010 78 E CA 0.408 56.771 56.400 -0.062 0.000 0.856 78 E CB 0.119 29.798 29.700 -0.035 0.000 0.795 78 E HN 0.599 nan 8.360 nan 0.000 0.504 79 Q N 0.515 120.288 119.800 -0.045 0.000 2.211 79 Q HA 0.151 4.494 4.340 0.006 0.000 0.231 79 Q C -0.324 175.650 176.000 -0.043 0.000 0.865 79 Q CA -0.102 55.681 55.803 -0.032 0.000 0.997 79 Q CB 0.204 28.932 28.738 -0.017 0.000 1.101 79 Q HN 0.077 nan 8.270 nan 0.000 0.468 80 L N 0.939 122.115 121.223 -0.078 0.000 2.356 80 L HA 0.454 4.798 4.340 0.006 0.000 0.277 80 L C -0.702 176.084 176.870 -0.141 0.000 0.996 80 L CA -0.474 54.310 54.840 -0.093 0.000 0.822 80 L CB 2.252 44.245 42.059 -0.109 0.000 1.256 80 L HN 0.117 nan 8.230 nan 0.000 0.413 81 E N 2.567 122.714 120.200 -0.088 0.000 2.374 81 E HA 0.198 4.551 4.350 0.006 0.000 0.260 81 E C -1.202 175.332 176.600 -0.111 0.000 1.101 81 E CA -0.328 56.033 56.400 -0.065 0.000 0.907 81 E CB 0.645 30.351 29.700 0.010 0.000 1.014 81 E HN 0.516 nan 8.360 nan 0.000 0.427 82 Y N 1.561 121.811 120.300 -0.084 0.000 2.425 82 Y HA -0.020 4.533 4.550 0.005 0.000 0.331 82 Y C 1.640 177.490 175.900 -0.083 0.000 1.157 82 Y CA 0.153 58.189 58.100 -0.107 0.000 1.372 82 Y CB 1.081 39.464 38.460 -0.128 0.000 1.253 82 Y HN 0.551 nan 8.280 nan 0.000 0.536 83 S N 1.959 117.708 115.700 0.081 0.000 2.419 83 S HA -0.244 4.229 4.470 0.006 0.000 0.235 83 S C 1.898 176.512 174.600 0.024 0.000 1.019 83 S CA 1.719 59.951 58.200 0.052 0.000 0.982 83 S CB -0.272 62.965 63.200 0.061 0.000 0.789 83 S HN 0.731 nan 8.310 nan 0.000 0.490 84 R N 0.816 121.324 120.500 0.014 0.000 2.236 84 R HA 0.125 4.468 4.340 0.006 0.000 0.208 84 R C 0.878 177.114 176.300 -0.107 0.000 1.036 84 R CA 1.228 57.300 56.100 -0.047 0.000 1.001 84 R CB -0.177 30.083 30.300 -0.067 0.000 0.896 84 R HN 0.161 nan 8.270 nan 0.000 0.464 85 D N 0.942 121.293 120.400 -0.082 0.000 2.369 85 D HA -0.012 4.631 4.640 0.006 0.000 0.231 85 D C 0.555 176.704 176.300 -0.251 0.000 0.967 85 D CA 0.392 54.304 54.000 -0.147 0.000 0.905 85 D CB -0.196 40.590 40.800 -0.024 0.000 1.044 85 D HN 0.276 nan 8.370 nan 0.000 0.487 86 C N 0.664 119.895 119.300 -0.114 0.000 2.679 86 C HA 0.057 4.521 4.460 0.006 0.000 0.417 86 C C 1.619 176.541 174.990 -0.114 0.000 1.302 86 C CA -0.424 58.557 59.018 -0.061 0.000 1.973 86 C CB -0.932 26.825 27.740 0.028 0.000 2.715 86 C HN 0.218 nan 8.230 nan 0.000 0.628 87 F N 3.008 122.967 119.950 0.016 0.000 2.811 87 F HA 0.132 4.661 4.527 0.004 0.000 0.301 87 F C 2.005 177.809 175.800 0.007 0.000 1.151 87 F CA 0.332 58.338 58.000 0.010 0.000 1.412 87 F CB -0.617 38.387 39.000 0.006 0.000 1.113 87 F HN 0.891 nan 8.300 nan 0.000 0.579 88 C N -0.011 119.378 119.300 0.148 0.000 2.649 88 C HA 0.230 4.694 4.460 0.006 0.000 0.377 88 C C 0.606 175.626 174.990 0.050 0.000 1.321 88 C CA -1.130 57.941 59.018 0.088 0.000 2.368 88 C CB 0.436 28.213 27.740 0.061 0.000 2.597 88 C HN 0.443 nan 8.230 nan 0.000 0.678 89 E N 1.654 121.867 120.200 0.022 0.000 2.289 89 E HA 0.131 4.485 4.350 0.006 0.000 0.278 89 E C 0.627 177.208 176.600 -0.032 0.000 1.032 89 E CA 0.339 56.739 56.400 0.000 0.000 0.854 89 E CB 0.503 30.197 29.700 -0.009 0.000 1.046 89 E HN 0.906 nan 8.360 nan 0.000 0.409 90 D N 1.706 122.099 120.400 -0.012 0.000 4.578 90 D HA -0.292 4.352 4.640 0.006 0.000 0.244 90 D C -0.461 175.881 176.300 0.070 0.000 0.702 90 D CA 2.609 56.610 54.000 0.002 0.000 1.778 90 D CB -0.825 39.940 40.800 -0.059 0.000 1.050 90 D HN 0.853 nan 8.370 nan 0.000 0.397 91 H N -1.296 117.786 119.070 0.020 0.000 3.085 91 H HA 0.551 5.110 4.556 0.006 0.000 0.356 91 H C -0.139 175.199 175.328 0.017 0.000 1.178 91 H CA -0.473 55.586 56.048 0.018 0.000 1.214 91 H CB 0.770 30.543 29.762 0.017 0.000 1.881 91 H HN 0.585 nan 8.280 nan 0.000 0.538 92 C N 1.078 120.469 119.300 0.152 0.000 3.157 92 C HA 0.458 4.921 4.460 0.006 0.000 0.368 92 C C 0.975 176.025 174.990 0.100 0.000 1.623 92 C CA -0.442 58.636 59.018 0.100 0.000 1.530 92 C CB 1.131 28.905 27.740 0.057 0.000 2.152 92 C HN 0.897 nan 8.230 nan 0.000 0.456 93 D N -0.381 120.058 120.400 0.063 0.000 2.347 93 D HA -0.008 4.636 4.640 0.006 0.000 0.215 93 D C 1.785 178.101 176.300 0.026 0.000 0.976 93 D CA 0.640 54.664 54.000 0.041 0.000 0.884 93 D CB -0.026 40.792 40.800 0.030 0.000 0.915 93 D HN 0.634 nan 8.370 nan 0.000 0.526 94 K N 0.127 120.546 120.400 0.032 0.000 2.305 94 K HA -0.024 4.299 4.320 0.006 0.000 0.199 94 K C 1.380 177.987 176.600 0.011 0.000 1.047 94 K CA 1.014 57.315 56.287 0.023 0.000 0.976 94 K CB 0.204 32.726 32.500 0.036 0.000 0.765 94 K HN 0.423 nan 8.250 nan 0.000 0.474 95 C N -1.657 117.655 119.300 0.020 0.000 2.878 95 C HA 0.315 4.779 4.460 0.006 0.000 0.490 95 C C 1.136 176.119 174.990 -0.012 0.000 1.339 95 C CA -0.087 58.931 59.018 -0.000 0.000 2.353 95 C CB -0.248 27.506 27.740 0.023 0.000 3.174 95 C HN 0.244 nan 8.230 nan 0.000 0.569 96 S N 0.762 116.471 115.700 0.015 0.000 2.681 96 S HA 0.810 5.284 4.470 0.006 0.000 0.299 96 S C -0.945 173.637 174.600 -0.029 0.000 1.113 96 S CA -0.337 57.852 58.200 -0.019 0.000 1.013 96 S CB 1.560 64.737 63.200 -0.037 0.000 1.076 96 S HN 0.533 nan 8.310 nan 0.000 0.534 97 V N 1.763 121.642 119.914 -0.057 0.000 2.487 97 V HA 0.441 4.565 4.120 0.006 0.000 0.298 97 V C -0.554 175.497 176.094 -0.071 0.000 1.028 97 V CA -0.782 61.485 62.300 -0.055 0.000 0.860 97 V CB 1.656 33.441 31.823 -0.063 0.000 0.991 97 V HN 0.841 nan 8.190 nan 0.000 0.427 98 V N 6.120 126.004 119.914 -0.051 0.000 2.432 98 V HA 0.441 4.565 4.120 0.006 0.000 0.275 98 V C -0.097 175.974 176.094 -0.038 0.000 1.043 98 V CA -0.380 61.891 62.300 -0.047 0.000 0.925 98 V CB 1.317 33.138 31.823 -0.004 0.000 0.985 98 V HN 0.489 nan 8.190 nan 0.000 0.466 99 L N 3.842 125.043 121.223 -0.037 0.000 2.303 99 L HA 0.751 5.094 4.340 0.006 0.000 0.266 99 L C 0.130 176.994 176.870 -0.010 0.000 1.011 99 L CA -0.209 54.615 54.840 -0.026 0.000 0.818 99 L CB 2.160 44.202 42.059 -0.028 0.000 1.326 99 L HN 0.623 nan 8.230 nan 0.000 0.435 100 T N 1.951 116.504 114.554 -0.001 0.000 2.916 100 T HA 0.631 4.984 4.350 0.006 0.000 0.298 100 T C -1.254 173.455 174.700 0.014 0.000 1.031 100 T CA -0.339 61.766 62.100 0.008 0.000 0.993 100 T CB 2.242 71.117 68.868 0.013 0.000 1.045 100 T HN 0.327 nan 8.240 nan 0.000 0.454 101 L N 3.341 124.574 121.223 0.017 0.000 2.385 101 L HA 0.624 4.967 4.340 0.006 0.000 0.273 101 L C -1.314 175.572 176.870 0.028 0.000 0.990 101 L CA -0.158 54.695 54.840 0.023 0.000 0.821 101 L CB 1.840 43.910 42.059 0.018 0.000 1.279 101 L HN 0.651 nan 8.230 nan 0.000 0.412 102 Q N 4.199 124.020 119.800 0.035 0.000 2.285 102 Q HA 0.897 5.240 4.340 0.006 0.000 0.269 102 Q C -1.391 174.643 176.000 0.058 0.000 1.030 102 Q CA -0.753 55.078 55.803 0.047 0.000 0.788 102 Q CB 2.429 31.195 28.738 0.046 0.000 1.266 102 Q HN 0.777 nan 8.270 nan 0.000 0.438 103 A N 2.146 125.009 122.820 0.071 0.000 2.606 103 A HA 0.897 5.221 4.320 0.006 0.000 0.293 103 A C -2.084 175.591 177.584 0.151 0.000 1.082 103 A CA -0.578 51.515 52.037 0.092 0.000 0.685 103 A CB 1.549 20.573 19.000 0.041 0.000 1.284 103 A HN 0.657 nan 8.150 nan 0.000 0.408 104 F N 0.330 120.273 119.950 -0.012 0.000 2.608 104 F HA 0.596 5.127 4.527 0.005 0.000 0.309 104 F C 0.512 176.304 175.800 -0.014 0.000 1.103 104 F CA -0.140 57.853 58.000 -0.013 0.000 0.954 104 F CB 1.834 40.830 39.000 -0.007 0.000 1.267 104 F HN 0.862 nan 8.300 nan 0.000 0.444 105 G N 3.659 112.271 108.800 -0.313 0.000 2.605 105 G HA2 0.172 4.135 3.960 0.006 0.000 0.301 105 G HA3 0.172 4.135 3.960 0.006 0.000 0.301 105 G C 0.338 175.322 174.900 0.141 0.000 0.881 105 G CA -0.078 44.953 45.100 -0.115 0.000 1.553 105 G HN 0.815 nan 8.290 nan 0.000 0.483 106 E N 1.556 121.887 120.200 0.218 0.000 2.047 106 E HA -0.073 4.281 4.350 0.006 0.000 0.191 106 E C 2.144 178.821 176.600 0.129 0.000 0.987 106 E CA 1.323 57.854 56.400 0.218 0.000 0.799 106 E CB 0.144 29.926 29.700 0.136 0.000 0.752 106 E HN 0.573 nan 8.360 nan 0.000 0.449 107 S N -1.123 114.621 115.700 0.075 0.000 2.713 107 S HA 0.257 4.730 4.470 0.006 0.000 0.296 107 S C 0.973 175.590 174.600 0.027 0.000 1.114 107 S CA -0.691 57.538 58.200 0.047 0.000 0.997 107 S CB 0.797 64.019 63.200 0.036 0.000 1.249 107 S HN -0.043 nan 8.310 nan 0.000 0.534 108 E N 1.279 121.491 120.200 0.019 0.000 2.086 108 E HA 0.033 4.387 4.350 0.006 0.000 0.190 108 E C 1.479 178.080 176.600 0.001 0.000 0.975 108 E CA 1.198 57.602 56.400 0.007 0.000 0.813 108 E CB -0.716 28.989 29.700 0.008 0.000 0.768 108 E HN 0.730 nan 8.360 nan 0.000 0.457 109 S N 1.323 117.027 115.700 0.006 0.000 3.227 109 S HA 0.077 4.551 4.470 0.006 0.000 0.249 109 S C -0.135 174.464 174.600 -0.002 0.000 1.322 109 S CA -0.092 58.111 58.200 0.004 0.000 1.253 109 S CB -0.925 62.282 63.200 0.012 0.000 1.076 109 S HN 0.023 nan 8.310 nan 0.000 0.471 110 T N 1.988 116.532 114.554 -0.016 0.000 2.039 110 T HA -0.159 4.194 4.350 0.006 0.000 0.569 110 T C 0.169 174.848 174.700 -0.036 0.000 0.886 110 T CA 0.815 62.895 62.100 -0.033 0.000 3.026 110 T CB -1.650 67.196 68.868 -0.036 0.000 1.790 110 T HN 0.698 nan 8.240 nan 0.000 0.418 111 T N 5.391 119.920 114.554 -0.042 0.000 2.888 111 T HA 0.180 4.533 4.350 0.006 0.000 0.301 111 T C 0.884 175.528 174.700 -0.093 0.000 1.001 111 T CA -0.217 61.859 62.100 -0.039 0.000 1.147 111 T CB 0.426 69.283 68.868 -0.018 0.000 0.931 111 T HN 0.541 nan 8.240 nan 0.000 0.541 112 N N 1.112 119.735 118.700 -0.130 0.000 2.509 112 N HA 0.462 5.205 4.740 0.006 0.000 0.287 112 N C -0.984 174.300 175.510 -0.377 0.000 1.121 112 N CA -0.737 52.119 53.050 -0.324 0.000 0.977 112 N CB 1.218 39.389 38.487 -0.527 0.000 1.167 112 N HN 0.253 nan 8.380 nan 0.000 0.476 113 V N 3.136 122.794 119.914 -0.427 0.000 2.304 113 V HA 0.271 4.395 4.120 0.006 0.000 0.278 113 V C -0.791 175.123 176.094 -0.300 0.000 1.018 113 V CA -0.498 61.647 62.300 -0.258 0.000 0.814 113 V CB -0.546 31.198 31.823 -0.132 0.000 1.021 113 V HN 0.595 nan 8.190 nan 0.000 0.440 114 Y N 1.924 122.232 120.300 0.014 0.000 2.496 114 Y HA 0.253 4.807 4.550 0.006 0.000 0.325 114 Y C 1.899 177.809 175.900 0.017 0.000 1.271 114 Y CA 0.118 58.228 58.100 0.016 0.000 1.368 114 Y CB 1.235 39.704 38.460 0.016 0.000 1.415 114 Y HN 0.573 nan 8.280 nan 0.000 0.527 115 S N -0.572 115.254 115.700 0.210 0.000 2.470 115 S HA -0.099 4.375 4.470 0.006 0.000 0.225 115 S C 1.726 176.387 174.600 0.100 0.000 1.006 115 S CA 0.598 58.867 58.200 0.114 0.000 0.934 115 S CB -0.260 62.992 63.200 0.087 0.000 0.778 115 S HN 0.715 nan 8.310 nan 0.000 0.517 116 K N 1.395 121.865 120.400 0.116 0.000 2.293 116 K HA -0.205 4.118 4.320 0.006 0.000 0.204 116 K C 0.186 176.838 176.600 0.087 0.000 1.045 116 K CA 1.820 58.159 56.287 0.086 0.000 0.933 116 K CB -0.355 32.186 32.500 0.067 0.000 0.736 116 K HN 0.321 nan 8.250 nan 0.000 0.463 117 D N 0.433 120.894 120.400 0.101 0.000 2.340 117 D HA 0.075 4.719 4.640 0.006 0.000 0.220 117 D C 0.054 176.387 176.300 0.055 0.000 1.039 117 D CA 0.210 54.256 54.000 0.078 0.000 0.866 117 D CB 0.112 40.959 40.800 0.078 0.000 0.913 117 D HN 0.165 nan 8.370 nan 0.000 0.523 118 L N 0.695 121.949 121.223 0.052 0.000 2.380 118 L HA 0.253 4.597 4.340 0.006 0.000 0.273 118 L C -0.161 176.727 176.870 0.030 0.000 1.138 118 L CA -0.324 54.537 54.840 0.034 0.000 0.832 118 L CB 1.388 43.463 42.059 0.027 0.000 1.124 118 L HN -0.271 nan 8.230 nan 0.000 0.454 119 V N 4.923 124.848 119.914 0.018 0.000 2.443 119 V HA 0.342 4.465 4.120 0.006 0.000 0.293 119 V C 0.159 176.250 176.094 -0.005 0.000 1.021 119 V CA -0.572 61.737 62.300 0.015 0.000 0.848 119 V CB 1.753 33.588 31.823 0.020 0.000 0.998 119 V HN 0.481 nan 8.190 nan 0.000 0.424 120 I N 4.911 125.468 120.570 -0.022 0.000 2.598 120 I HA 0.104 4.278 4.170 0.006 0.000 0.284 120 I C 0.965 177.068 176.117 -0.024 0.000 1.140 120 I CA 0.284 61.553 61.300 -0.051 0.000 1.420 120 I CB 0.850 38.781 38.000 -0.114 0.000 1.387 120 I HN 0.380 nan 8.210 nan 0.000 0.553 121 V N 3.630 123.533 119.914 -0.018 0.000 3.212 121 V HA -0.024 4.099 4.120 0.006 0.000 0.244 121 V C 1.165 177.260 176.094 0.001 0.000 1.151 121 V CA 0.587 62.886 62.300 -0.002 0.000 1.119 121 V CB 0.265 32.092 31.823 0.006 0.000 0.838 121 V HN 0.892 nan 8.190 nan 0.000 0.470 122 S N 1.105 116.803 115.700 -0.004 0.000 2.634 122 S HA 0.184 4.657 4.470 0.006 0.000 0.261 122 S C 0.009 174.609 174.600 -0.001 0.000 1.271 122 S CA -0.237 57.966 58.200 0.005 0.000 0.985 122 S CB 0.485 63.692 63.200 0.011 0.000 0.968 122 S HN 0.394 nan 8.310 nan 0.000 0.568 123 N N 0.292 118.996 118.700 0.007 0.000 2.401 123 N HA 0.208 4.951 4.740 0.006 0.000 0.255 123 N C 0.587 176.098 175.510 0.001 0.000 1.110 123 N CA -0.258 52.795 53.050 0.006 0.000 0.949 123 N CB -0.117 38.376 38.487 0.011 0.000 1.110 123 N HN 0.666 nan 8.380 nan 0.000 0.490 124 L N 3.189 124.411 121.223 -0.002 0.000 2.395 124 L HA 0.063 4.406 4.340 0.006 0.000 0.218 124 L C 0.631 177.505 176.870 0.007 0.000 1.130 124 L CA 0.160 54.998 54.840 -0.004 0.000 0.826 124 L CB -0.468 41.591 42.059 -0.001 0.000 0.941 124 L HN 0.727 nan 8.230 nan 0.000 0.451 125 M N 0.449 120.055 119.600 0.011 0.000 2.212 125 M HA -0.214 4.269 4.480 0.006 0.000 0.193 125 M C 0.937 177.247 176.300 0.016 0.000 0.493 125 M CA 0.763 56.071 55.300 0.013 0.000 0.427 125 M CB -2.425 30.180 32.600 0.010 0.000 1.120 125 M HN 0.453 nan 8.290 nan 0.000 0.929 126 G N 1.242 110.056 108.800 0.023 0.000 2.356 126 G HA2 -0.304 3.659 3.960 0.006 0.000 0.296 126 G HA3 -0.304 3.659 3.960 0.006 0.000 0.296 126 G C 0.180 175.097 174.900 0.029 0.000 1.022 126 G CA 0.933 46.050 45.100 0.028 0.000 0.961 126 G HN 0.901 nan 8.290 nan 0.000 0.510 127 R N -1.544 118.975 120.500 0.032 0.000 2.778 127 R HA 0.591 4.934 4.340 0.006 0.000 0.277 127 R C -0.602 175.734 176.300 0.060 0.000 0.977 127 R CA -1.224 54.895 56.100 0.032 0.000 0.950 127 R CB 0.948 31.256 30.300 0.014 0.000 1.165 127 R HN 0.005 nan 8.270 nan 0.000 0.474 128 N N 1.567 120.304 118.700 0.062 0.000 2.448 128 N HA 0.274 5.018 4.740 0.006 0.000 0.250 128 N C -1.449 174.119 175.510 0.097 0.000 1.136 128 N CA -0.199 52.916 53.050 0.108 0.000 0.953 128 N CB -0.052 38.477 38.487 0.069 0.000 1.251 128 N HN 0.548 nan 8.380 nan 0.000 0.502 129 I N 0.115 120.746 120.570 0.101 0.000 2.913 129 I HA 0.389 4.562 4.170 0.006 0.000 0.302 129 I C 0.926 176.972 176.117 -0.118 0.000 1.246 129 I CA -0.319 60.984 61.300 0.006 0.000 1.010 129 I CB 2.091 40.073 38.000 -0.029 0.000 1.259 129 I HN 0.516 nan 8.210 nan 0.000 0.434 130 G N 2.555 111.300 108.800 -0.091 0.000 2.196 130 G HA2 -0.240 3.724 3.960 0.006 0.000 0.268 130 G HA3 -0.240 3.724 3.960 0.006 0.000 0.268 130 G C 0.326 175.104 174.900 -0.203 0.000 0.975 130 G CA 0.233 45.245 45.100 -0.147 0.000 0.648 130 G HN 0.688 nan 8.290 nan 0.000 0.538 131 H N 1.785 120.859 119.070 0.008 0.000 3.017 131 H HA 0.234 4.794 4.556 0.007 0.000 0.276 131 H C -2.085 173.250 175.328 0.012 0.000 1.062 131 H CA -0.858 55.195 56.048 0.009 0.000 1.486 131 H CB 0.681 30.447 29.762 0.008 0.000 1.507 131 H HN 0.241 nan 8.280 nan 0.000 0.508 132 P HA 0.020 nan 4.420 nan 0.000 0.266 132 P C 0.343 177.689 177.300 0.076 0.000 1.215 132 P CA 0.048 63.188 63.100 0.066 0.000 0.763 132 P CB 0.362 32.093 31.700 0.052 0.000 0.806 133 I N 4.773 125.380 120.570 0.061 0.000 2.517 133 I HA 0.059 4.232 4.170 0.006 0.000 0.285 133 I C 0.927 177.065 176.117 0.036 0.000 1.106 133 I CA 0.367 61.697 61.300 0.049 0.000 1.402 133 I CB -0.072 37.954 38.000 0.043 0.000 1.399 133 I HN 0.141 nan 8.210 nan 0.000 0.535 134 I N 7.415 128.001 120.570 0.026 0.000 2.388 134 I HA 0.172 4.346 4.170 0.006 0.000 0.281 134 I C 0.702 176.822 176.117 0.004 0.000 1.046 134 I CA -0.043 61.265 61.300 0.012 0.000 1.187 134 I CB 1.026 39.029 38.000 0.004 0.000 1.351 134 I HN 0.748 nan 8.210 nan 0.000 0.472 135 Q N 1.409 121.213 119.800 0.006 0.000 2.392 135 Q HA 0.010 4.353 4.340 0.006 0.000 0.203 135 Q C 0.346 176.343 176.000 -0.005 0.000 0.917 135 Q CA -0.021 55.784 55.803 0.004 0.000 0.939 135 Q CB 0.464 29.209 28.738 0.011 0.000 1.063 135 Q HN 0.574 nan 8.270 nan 0.000 0.516 136 D N 0.829 121.220 120.400 -0.014 0.000 2.419 136 D HA -0.089 4.554 4.640 0.006 0.000 0.236 136 D C 0.795 177.075 176.300 -0.032 0.000 1.165 136 D CA 0.544 54.526 54.000 -0.029 0.000 0.882 136 D CB 0.918 41.684 40.800 -0.057 0.000 1.201 136 D HN -0.128 nan 8.370 nan 0.000 0.443 137 K N 1.775 122.155 120.400 -0.034 0.000 2.262 137 K HA -0.046 4.278 4.320 0.006 0.000 0.200 137 K C 1.143 177.717 176.600 -0.044 0.000 1.049 137 K CA 0.636 56.904 56.287 -0.031 0.000 0.979 137 K CB 0.230 32.718 32.500 -0.021 0.000 0.773 137 K HN 0.346 nan 8.250 nan 0.000 0.474 138 E N -0.795 119.365 120.200 -0.066 0.000 2.371 138 E HA 0.057 4.411 4.350 0.006 0.000 0.194 138 E C 0.754 177.292 176.600 -0.103 0.000 1.012 138 E CA 0.742 57.089 56.400 -0.087 0.000 0.860 138 E CB 0.282 29.909 29.700 -0.122 0.000 0.811 138 E HN 0.475 nan 8.360 nan 0.000 0.502 139 G N 1.416 110.156 108.800 -0.099 0.000 2.134 139 G HA2 -0.236 3.728 3.960 0.006 0.000 0.209 139 G HA3 -0.236 3.728 3.960 0.006 0.000 0.209 139 G C -0.330 174.500 174.900 -0.116 0.000 0.993 139 G CA 0.036 45.085 45.100 -0.085 0.000 0.669 139 G HN 0.367 nan 8.290 nan 0.000 0.519 140 N N 0.158 118.743 118.700 -0.192 0.000 2.726 140 N HA 0.448 5.191 4.740 0.006 0.000 0.253 140 N C 0.507 175.910 175.510 -0.178 0.000 1.530 140 N CA -0.240 52.659 53.050 -0.253 0.000 0.772 140 N CB 1.299 39.427 38.487 -0.598 0.000 1.220 140 N HN 0.458 nan 8.380 nan 0.000 0.508 141 G N 0.554 109.328 108.800 -0.043 0.000 2.491 141 G HA2 0.377 4.341 3.960 0.006 0.000 0.242 141 G HA3 0.377 4.341 3.960 0.006 0.000 0.242 141 G C 0.462 175.416 174.900 0.091 0.000 1.266 141 G CA -0.056 45.054 45.100 0.016 0.000 0.844 141 G HN 0.351 nan 8.290 nan 0.000 0.571 142 V N 0.425 120.401 119.914 0.104 0.000 3.565 142 V HA -0.200 3.924 4.120 0.006 0.000 0.508 142 V C -0.108 176.109 176.094 0.205 0.000 0.682 142 V CA 0.470 62.845 62.300 0.124 0.000 2.059 142 V CB -0.718 31.155 31.823 0.084 0.000 2.484 142 V HN 1.232 nan 8.190 nan 0.000 0.510 143 L N 7.104 128.424 121.223 0.161 0.000 2.297 143 L HA 0.523 4.866 4.340 0.006 0.000 0.277 143 L C 0.846 177.727 176.870 0.019 0.000 1.040 143 L CA 0.019 54.921 54.840 0.103 0.000 0.867 143 L CB 0.784 42.904 42.059 0.101 0.000 1.244 143 L HN 0.527 nan 8.230 nan 0.000 0.433 144 I N 2.467 123.031 120.570 -0.010 0.000 2.252 144 I HA -0.054 4.119 4.170 0.006 0.000 0.245 144 I C 1.080 177.182 176.117 -0.026 0.000 1.102 144 I CA 0.894 62.195 61.300 0.001 0.000 1.385 144 I CB -0.867 37.133 38.000 -0.000 0.000 1.064 144 I HN 0.737 nan 8.210 nan 0.000 0.414 145 C N -0.304 118.941 119.300 -0.092 0.000 3.249 145 C HA 0.494 4.957 4.460 0.006 0.000 0.350 145 C C -1.587 173.313 174.990 -0.149 0.000 1.431 145 C CA -0.807 58.147 59.018 -0.106 0.000 1.209 145 C CB 1.632 29.321 27.740 -0.086 0.000 1.546 145 C HN 0.346 nan 8.230 nan 0.000 0.450 146 K N 1.426 121.743 120.400 -0.138 0.000 2.498 146 K HA 0.808 5.132 4.320 0.006 0.000 0.254 146 K C -1.727 174.798 176.600 -0.126 0.000 0.933 146 K CA -0.419 55.784 56.287 -0.139 0.000 0.806 146 K CB 1.908 34.335 32.500 -0.122 0.000 1.301 146 K HN 0.621 nan 8.250 nan 0.000 0.432 147 L N 1.714 122.864 121.223 -0.122 0.000 2.388 147 L HA 0.527 4.871 4.340 0.006 0.000 0.264 147 L C 0.958 177.755 176.870 -0.121 0.000 0.998 147 L CA -0.928 53.834 54.840 -0.131 0.000 0.817 147 L CB 2.078 44.048 42.059 -0.149 0.000 1.338 147 L HN 0.603 nan 8.230 nan 0.000 0.414 148 R N 0.987 121.409 120.500 -0.130 0.000 1.991 148 R HA 0.192 4.536 4.340 0.006 0.000 0.205 148 R C 1.105 177.339 176.300 -0.110 0.000 1.356 148 R CA 0.734 56.771 56.100 -0.105 0.000 1.066 148 R CB 0.347 30.591 30.300 -0.093 0.000 0.854 148 R HN 0.662 nan 8.270 nan 0.000 0.487 149 K N -1.819 118.499 120.400 -0.137 0.000 2.830 149 K HA 0.168 4.491 4.320 0.006 0.000 0.250 149 K C 1.352 177.769 176.600 -0.304 0.000 1.395 149 K CA 0.402 56.608 56.287 -0.136 0.000 0.886 149 K CB 0.267 32.733 32.500 -0.056 0.000 1.889 149 K HN 0.314 nan 8.250 nan 0.000 0.368 150 G N 2.729 111.385 108.800 -0.241 0.000 3.229 150 G HA2 -0.059 3.904 3.960 0.006 0.000 0.214 150 G HA3 -0.059 3.904 3.960 0.006 0.000 0.214 150 G C -0.161 174.445 174.900 -0.489 0.000 1.256 150 G CA 0.171 45.076 45.100 -0.325 0.000 1.042 150 G HN 0.301 nan 8.290 nan 0.000 0.497 151 Q N 0.660 120.113 119.800 -0.578 0.000 2.314 151 Q HA 0.379 4.722 4.340 0.006 0.000 0.259 151 Q C -0.370 175.348 176.000 -0.470 0.000 0.951 151 Q CA -0.362 55.202 55.803 -0.398 0.000 0.909 151 Q CB 1.542 30.128 28.738 -0.253 0.000 1.236 151 Q HN 0.717 nan 8.270 nan 0.000 0.444 152 E N 2.161 122.204 120.200 -0.262 0.000 2.336 152 E HA 0.699 5.053 4.350 0.006 0.000 0.267 152 E C -1.524 175.058 176.600 -0.031 0.000 0.906 152 E CA -1.085 55.255 56.400 -0.099 0.000 0.781 152 E CB 1.758 31.537 29.700 0.131 0.000 1.261 152 E HN 0.306 nan 8.360 nan 0.000 0.436 153 L N 1.548 122.776 121.223 0.008 0.000 2.439 153 L HA 0.554 4.897 4.340 0.006 0.000 0.270 153 L C -1.671 175.217 176.870 0.030 0.000 0.972 153 L CA -0.467 54.377 54.840 0.007 0.000 0.836 153 L CB 1.787 43.839 42.059 -0.012 0.000 1.255 153 L HN 0.629 nan 8.230 nan 0.000 0.404 154 K N 4.937 125.354 120.400 0.028 0.000 2.502 154 K HA 0.813 5.136 4.320 0.006 0.000 0.254 154 K C -1.927 174.687 176.600 0.024 0.000 0.947 154 K CA -0.161 56.145 56.287 0.032 0.000 0.834 154 K CB 0.982 33.505 32.500 0.038 0.000 1.112 154 K HN 0.671 nan 8.250 nan 0.000 0.427 155 L N 2.429 123.665 121.223 0.021 0.000 2.393 155 L HA 0.617 4.960 4.340 0.006 0.000 0.260 155 L C -0.851 176.027 176.870 0.013 0.000 1.002 155 L CA -0.954 53.896 54.840 0.016 0.000 0.818 155 L CB 2.821 44.887 42.059 0.012 0.000 1.369 155 L HN 0.579 nan 8.230 nan 0.000 0.412 156 T N -0.139 114.421 114.554 0.010 0.000 2.963 156 T HA 0.296 4.649 4.350 0.006 0.000 0.328 156 T C -0.577 174.117 174.700 -0.010 0.000 1.048 156 T CA -0.363 61.741 62.100 0.006 0.000 1.033 156 T CB 0.658 69.537 68.868 0.019 0.000 1.010 156 T HN 0.412 nan 8.240 nan 0.000 0.469 157 C N 3.119 122.405 119.300 -0.023 0.000 2.435 157 C HA 0.560 5.024 4.460 0.006 0.000 0.375 157 C C 0.769 175.712 174.990 -0.079 0.000 1.281 157 C CA -0.710 58.281 59.018 -0.044 0.000 1.963 157 C CB -0.154 27.563 27.740 -0.038 0.000 2.490 157 C HN 0.705 nan 8.230 nan 0.000 0.557 158 V N 4.006 123.849 119.914 -0.119 0.000 2.293 158 V HA 0.481 4.604 4.120 0.006 0.000 0.275 158 V C 0.638 176.662 176.094 -0.116 0.000 1.021 158 V CA -0.286 61.893 62.300 -0.201 0.000 0.815 158 V CB 0.486 32.046 31.823 -0.439 0.000 1.025 158 V HN 1.034 nan 8.190 nan 0.000 0.448 159 A N 5.611 128.387 122.820 -0.074 0.000 2.401 159 A HA 0.665 4.988 4.320 0.006 0.000 0.259 159 A C 0.198 177.787 177.584 0.009 0.000 1.103 159 A CA -0.115 51.919 52.037 -0.006 0.000 0.789 159 A CB 0.449 19.448 19.000 -0.002 0.000 1.035 159 A HN 0.815 nan 8.150 nan 0.000 0.491 160 K N 0.755 121.213 120.400 0.097 0.000 2.433 160 K HA 0.417 4.741 4.320 0.006 0.000 0.252 160 K C -0.669 175.912 176.600 -0.032 0.000 1.015 160 K CA -0.935 55.376 56.287 0.041 0.000 0.860 160 K CB 2.112 34.656 32.500 0.074 0.000 1.359 160 K HN 0.680 nan 8.250 nan 0.000 0.452 161 K N 0.566 120.836 120.400 -0.217 0.000 2.276 161 K HA 0.398 4.722 4.320 0.006 0.000 0.283 161 K C -0.510 175.643 176.600 -0.745 0.000 1.044 161 K CA -0.119 55.885 56.287 -0.471 0.000 0.944 161 K CB 0.774 32.866 32.500 -0.679 0.000 1.012 161 K HN 0.771 nan 8.250 nan 0.000 0.472 162 G N 2.956 111.037 108.800 -1.197 0.000 2.600 162 G HA2 0.518 4.482 3.960 0.006 0.000 0.293 162 G HA3 0.518 4.482 3.960 0.006 0.000 0.293 162 G C -1.454 172.899 174.900 -0.912 0.000 1.408 162 G CA -0.996 43.090 45.100 -1.689 0.000 0.782 162 G HN 0.655 nan 8.290 nan 0.000 0.482 163 I N -2.402 117.953 120.570 -0.358 0.000 2.647 163 I HA 0.705 4.879 4.170 0.006 0.000 0.295 163 I C 1.320 177.666 176.117 0.382 0.000 1.078 163 I CA -0.755 60.613 61.300 0.113 0.000 1.048 163 I CB 1.995 40.030 38.000 0.060 0.000 1.239 163 I HN 0.766 nan 8.210 nan 0.000 0.421 164 A N 3.947 126.965 122.820 0.330 0.000 1.969 164 A HA -0.292 4.032 4.320 0.006 0.000 0.223 164 A C 2.115 179.808 177.584 0.181 0.000 1.218 164 A CA 2.430 54.612 52.037 0.242 0.000 0.667 164 A CB -0.729 18.359 19.000 0.146 0.000 0.826 164 A HN 0.899 nan 8.150 nan 0.000 0.472 165 K N -1.008 119.479 120.400 0.144 0.000 2.442 165 K HA -0.142 4.182 4.320 0.006 0.000 0.199 165 K C 1.824 178.508 176.600 0.139 0.000 1.044 165 K CA 1.479 57.827 56.287 0.103 0.000 0.941 165 K CB -0.056 32.484 32.500 0.066 0.000 0.759 165 K HN 0.734 nan 8.250 nan 0.000 0.472 166 E N -1.144 119.209 120.200 0.254 0.000 2.413 166 E HA -0.019 4.335 4.350 0.006 0.000 0.203 166 E C -0.568 176.259 176.600 0.377 0.000 0.957 166 E CA 0.083 56.676 56.400 0.323 0.000 0.950 166 E CB 0.600 30.557 29.700 0.428 0.000 0.957 166 E HN 0.182 nan 8.360 nan 0.000 0.497 167 H N -1.747 117.463 119.070 0.232 0.000 3.120 167 H HA 0.179 4.738 4.556 0.006 0.000 0.314 167 H C -1.045 174.274 175.328 -0.015 0.000 1.151 167 H CA 0.367 56.420 56.048 0.010 0.000 1.404 167 H CB 1.419 31.043 29.762 -0.230 0.000 2.031 167 H HN 0.001 nan 8.280 nan 0.000 0.513 168 A N 4.362 127.091 122.820 -0.153 0.000 2.258 168 A HA -0.049 4.275 4.320 0.006 0.000 0.206 168 A C 1.855 179.472 177.584 0.055 0.000 1.222 168 A CA 0.847 52.868 52.037 -0.026 0.000 0.822 168 A CB -0.454 18.481 19.000 -0.109 0.000 0.804 168 A HN 0.629 nan 8.150 nan 0.000 0.483 169 K N -1.831 118.664 120.400 0.158 0.000 2.314 169 K HA -0.037 4.286 4.320 0.006 0.000 0.198 169 K C 0.723 177.275 176.600 -0.081 0.000 1.045 169 K CA 0.219 56.466 56.287 -0.067 0.000 0.988 169 K CB -0.072 32.227 32.500 -0.335 0.000 0.783 169 K HN 0.495 nan 8.250 nan 0.000 0.484 170 W N 3.028 124.378 121.300 0.083 0.000 3.405 170 W HA 0.295 4.957 4.660 0.003 0.000 0.300 170 W C 0.321 176.863 176.519 0.038 0.000 1.286 170 W CA -0.365 57.005 57.345 0.043 0.000 1.762 170 W CB -0.456 29.033 29.460 0.048 0.000 1.087 170 W HN 0.094 nan 8.180 nan 0.000 0.703 171 G N 2.036 110.958 108.800 0.202 0.000 2.380 171 G HA2 0.287 4.251 3.960 0.006 0.000 0.262 171 G HA3 0.287 4.251 3.960 0.006 0.000 0.262 171 G C -1.858 173.104 174.900 0.103 0.000 1.243 171 G CA -0.565 44.613 45.100 0.130 0.000 0.865 171 G HN -0.107 nan 8.290 nan 0.000 0.513 172 P HA 0.276 nan 4.420 nan 0.000 0.282 172 P C 0.838 178.173 177.300 0.060 0.000 1.373 172 P CA 0.234 63.377 63.100 0.071 0.000 1.001 172 P CB 1.499 33.240 31.700 0.067 0.000 1.489 173 A N -0.259 122.595 122.820 0.058 0.000 2.026 173 A HA 0.667 4.991 4.320 0.006 0.000 0.201 173 A C 1.430 179.044 177.584 0.051 0.000 1.318 173 A CA 1.241 53.311 52.037 0.056 0.000 0.857 173 A CB -0.591 18.442 19.000 0.056 0.000 0.939 173 A HN 0.198 nan 8.150 nan 0.000 0.476 174 A N -0.713 122.134 122.820 0.044 0.000 5.090 174 A HA 0.069 4.392 4.320 0.006 0.000 0.306 174 A C 0.987 178.594 177.584 0.038 0.000 1.990 174 A CA 1.509 53.568 52.037 0.038 0.000 0.714 174 A CB -1.888 17.135 19.000 0.039 0.000 1.281 174 A HN 2.257 nan 8.150 nan 0.000 0.362 175 A N -0.241 122.605 122.820 0.043 0.000 2.267 175 A HA 0.671 4.995 4.320 0.006 0.000 0.315 175 A C -0.321 177.298 177.584 0.059 0.000 1.297 175 A CA 0.005 52.069 52.037 0.044 0.000 0.865 175 A CB 0.084 19.107 19.000 0.039 0.000 1.165 175 A HN 1.013 nan 8.150 nan 0.000 0.513 176 I N 2.964 123.571 120.570 0.063 0.000 2.307 176 I HA 0.180 4.353 4.170 0.006 0.000 0.289 176 I C 0.180 176.362 176.117 0.109 0.000 1.021 176 I CA -0.137 61.215 61.300 0.086 0.000 1.224 176 I CB 1.248 39.299 38.000 0.084 0.000 1.376 176 I HN 0.668 nan 8.210 nan 0.000 0.470 177 E N 6.125 126.390 120.200 0.109 0.000 2.366 177 E HA 0.415 4.768 4.350 0.006 0.000 0.266 177 E C -1.098 175.633 176.600 0.218 0.000 1.051 177 E CA -0.226 56.250 56.400 0.126 0.000 0.884 177 E CB 1.652 31.395 29.700 0.072 0.000 1.006 177 E HN 0.409 nan 8.360 nan 0.000 0.417 178 F N 1.749 121.721 119.950 0.036 0.000 2.749 178 F HA 0.194 4.725 4.527 0.006 0.000 0.339 178 F C -1.560 174.299 175.800 0.098 0.000 1.211 178 F CA -0.330 57.716 58.000 0.077 0.000 1.099 178 F CB 1.418 40.472 39.000 0.090 0.000 1.359 178 F HN 0.461 nan 8.300 nan 0.000 0.549 179 E N 5.942 125.918 120.200 -0.374 0.000 2.311 179 E HA 0.306 4.660 4.350 0.006 0.000 0.281 179 E C -2.131 174.316 176.600 -0.255 0.000 0.905 179 E CA -0.792 55.459 56.400 -0.249 0.000 0.778 179 E CB 1.510 31.143 29.700 -0.111 0.000 1.240 179 E HN 0.585 nan 8.360 nan 0.000 0.410 180 Y N 3.094 123.190 120.300 -0.340 0.000 2.402 180 Y HA 0.554 5.108 4.550 0.006 0.000 0.332 180 Y C -0.774 174.993 175.900 -0.222 0.000 0.960 180 Y CA -1.038 56.806 58.100 -0.426 0.000 1.228 180 Y CB 0.804 38.830 38.460 -0.723 0.000 1.120 180 Y HN 0.574 nan 8.280 nan 0.000 0.491 181 D N 5.165 125.562 120.400 -0.005 0.000 4.736 181 D HA -0.153 4.490 4.640 0.006 0.000 0.234 181 D C -2.206 174.052 176.300 -0.070 0.000 1.210 181 D CA 0.341 54.364 54.000 0.038 0.000 1.126 181 D CB 0.214 41.083 40.800 0.115 0.000 0.669 181 D HN 0.446 nan 8.370 nan 0.000 0.319 182 P HA -0.106 nan 4.420 nan 0.000 0.210 182 P C 1.138 178.277 177.300 -0.268 0.000 1.191 182 P CA 1.424 64.321 63.100 -0.338 0.000 0.917 182 P CB -0.359 30.947 31.700 -0.656 0.000 0.778 183 W N -0.029 121.212 121.300 -0.099 0.000 3.435 183 W HA 0.243 4.907 4.660 0.006 0.000 0.303 183 W C 0.356 176.791 176.519 -0.140 0.000 1.297 183 W CA -0.488 56.776 57.345 -0.135 0.000 1.638 183 W CB -2.320 27.077 29.460 -0.106 0.000 1.015 183 W HN 0.094 nan 8.180 nan 0.000 0.760 184 N N 1.227 119.968 118.700 0.068 0.000 2.689 184 N HA -0.286 4.458 4.740 0.006 0.000 0.263 184 N C 1.011 176.600 175.510 0.131 0.000 0.987 184 N CA 1.016 54.110 53.050 0.072 0.000 0.782 184 N CB -0.550 37.927 38.487 -0.016 0.000 0.903 184 N HN 0.409 nan 8.380 nan 0.000 0.547 185 K N -0.397 120.114 120.400 0.185 0.000 2.211 185 K HA -0.073 4.251 4.320 0.006 0.000 0.203 185 K C 1.447 178.224 176.600 0.295 0.000 1.050 185 K CA 1.138 57.540 56.287 0.191 0.000 0.945 185 K CB 0.086 32.673 32.500 0.145 0.000 0.732 185 K HN 0.266 nan 8.250 nan 0.000 0.451 186 L N 0.861 122.273 121.223 0.315 0.000 2.418 186 L HA 0.015 4.358 4.340 0.006 0.000 0.218 186 L C 0.087 177.153 176.870 0.326 0.000 1.125 186 L CA 0.786 55.867 54.840 0.402 0.000 0.835 186 L CB -0.285 42.122 42.059 0.580 0.000 0.953 186 L HN 0.034 nan 8.230 nan 0.000 0.454 187 K N 0.039 120.569 120.400 0.217 0.000 3.419 187 K HA -0.254 4.070 4.320 0.006 0.000 0.272 187 K C 0.488 177.107 176.600 0.031 0.000 0.973 187 K CA 0.215 56.530 56.287 0.047 0.000 0.749 187 K CB -1.432 30.955 32.500 -0.189 0.000 1.403 187 K HN 0.431 nan 8.250 nan 0.000 0.456 188 H N -0.854 118.290 119.070 0.123 0.000 2.562 188 H HA 0.042 4.602 4.556 0.006 0.000 0.267 188 H C 0.427 175.809 175.328 0.090 0.000 0.959 188 H CA 0.840 56.971 56.048 0.140 0.000 1.204 188 H CB 0.889 30.786 29.762 0.225 0.000 1.430 188 H HN 0.227 nan 8.280 nan 0.000 0.545 189 T N 0.365 115.027 114.554 0.180 0.000 2.900 189 T HA 0.142 4.495 4.350 0.006 0.000 0.295 189 T C -0.868 173.915 174.700 0.139 0.000 1.044 189 T CA -0.786 61.383 62.100 0.114 0.000 0.995 189 T CB 2.898 71.800 68.868 0.056 0.000 1.072 189 T HN 0.023 nan 8.240 nan 0.000 0.473 190 D N 1.453 121.915 120.400 0.103 0.000 2.414 190 D HA 0.263 4.907 4.640 0.006 0.000 0.232 190 D C -0.987 175.421 176.300 0.179 0.000 1.070 190 D CA -0.464 53.621 54.000 0.142 0.000 0.839 190 D CB 0.517 41.374 40.800 0.095 0.000 1.079 190 D HN 0.325 nan 8.370 nan 0.000 0.521 191 Y N 2.266 122.549 120.300 -0.029 0.000 2.465 191 Y HA 0.104 4.658 4.550 0.006 0.000 0.331 191 Y C 0.441 176.521 175.900 0.301 0.000 1.102 191 Y CA -0.458 57.600 58.100 -0.070 0.000 1.358 191 Y CB 0.388 38.677 38.460 -0.285 0.000 1.213 191 Y HN 0.365 nan 8.280 nan 0.000 0.525 192 W N 7.789 129.259 121.300 0.284 0.000 2.238 192 W HA 0.414 5.077 4.660 0.006 0.000 0.321 192 W C -1.148 175.719 176.519 0.579 0.000 1.293 192 W CA -0.467 57.086 57.345 0.348 0.000 1.204 192 W CB 0.276 29.896 29.460 0.266 0.000 1.167 192 W HN 0.507 nan 8.180 nan 0.000 0.553 193 Y N 1.937 122.172 120.300 -0.108 0.000 2.625 193 Y HA 0.466 5.020 4.550 0.006 0.000 0.338 193 Y C 0.135 175.708 175.900 -0.544 0.000 1.123 193 Y CA -1.258 56.801 58.100 -0.068 0.000 1.046 193 Y CB 1.268 39.791 38.460 0.106 0.000 1.299 193 Y HN 0.493 nan 8.280 nan 0.000 0.464 194 E N -0.174 119.942 120.200 -0.140 0.000 2.256 194 E HA 0.105 4.459 4.350 0.006 0.000 0.198 194 E C 0.699 177.319 176.600 0.033 0.000 0.908 194 E CA 0.618 56.900 56.400 -0.197 0.000 0.915 194 E CB 0.604 30.277 29.700 -0.045 0.000 0.890 194 E HN 0.812 nan 8.360 nan 0.000 0.484 195 Q N -0.811 119.105 119.800 0.193 0.000 2.519 195 Q HA 0.125 4.468 4.340 0.006 0.000 0.248 195 Q C -0.406 175.693 176.000 0.166 0.000 0.804 195 Q CA 0.108 56.016 55.803 0.175 0.000 0.979 195 Q CB 1.470 30.260 28.738 0.087 0.000 1.282 195 Q HN -0.064 nan 8.270 nan 0.000 0.558 196 D N -0.206 120.280 120.400 0.144 0.000 2.863 196 D HA 0.127 4.771 4.640 0.006 0.000 0.245 196 D C 0.095 176.447 176.300 0.086 0.000 1.211 196 D CA 0.023 54.042 54.000 0.031 0.000 0.888 196 D CB 2.179 43.004 40.800 0.041 0.000 1.483 196 D HN 0.005 nan 8.370 nan 0.000 0.533 197 S N 2.655 118.311 115.700 -0.073 0.000 2.368 197 S HA -0.137 4.336 4.470 0.006 0.000 0.225 197 S C 1.744 176.492 174.600 0.245 0.000 1.030 197 S CA 1.750 60.021 58.200 0.118 0.000 0.999 197 S CB 0.100 63.231 63.200 -0.115 0.000 0.844 197 S HN 0.545 nan 8.310 nan 0.000 0.459 198 A N 0.376 123.256 122.820 0.101 0.000 2.072 198 A HA 0.243 4.567 4.320 0.006 0.000 0.216 198 A C 2.122 179.788 177.584 0.136 0.000 1.156 198 A CA 0.600 52.704 52.037 0.112 0.000 0.701 198 A CB -0.224 18.805 19.000 0.048 0.000 0.816 198 A HN 0.530 nan 8.150 nan 0.000 0.458 199 K N -0.503 119.968 120.400 0.119 0.000 2.262 199 K HA 0.010 4.333 4.320 0.006 0.000 0.200 199 K C 1.525 178.190 176.600 0.108 0.000 1.049 199 K CA 0.943 57.287 56.287 0.096 0.000 0.979 199 K CB 0.089 32.628 32.500 0.065 0.000 0.773 199 K HN 0.553 nan 8.250 nan 0.000 0.474 200 E N -0.789 119.506 120.200 0.160 0.000 2.170 200 E HA -0.058 4.295 4.350 0.006 0.000 0.191 200 E C -0.238 176.358 176.600 -0.007 0.000 0.981 200 E CA 0.457 56.910 56.400 0.089 0.000 0.830 200 E CB 0.235 30.020 29.700 0.141 0.000 0.775 200 E HN 0.120 nan 8.360 nan 0.000 0.470 201 W N 1.474 122.858 121.300 0.141 0.000 2.436 201 W HA 0.323 4.986 4.660 0.006 0.000 0.347 201 W C -2.088 174.472 176.519 0.069 0.000 1.136 201 W CA -1.948 55.478 57.345 0.136 0.000 1.286 201 W CB 0.450 30.069 29.460 0.266 0.000 1.253 201 W HN -0.145 nan 8.180 nan 0.000 0.617 202 P HA 0.217 nan 4.420 nan 0.000 0.296 202 P C -1.298 176.037 177.300 0.058 0.000 1.301 202 P CA -0.689 62.481 63.100 0.116 0.000 0.862 202 P CB 1.310 33.045 31.700 0.058 0.000 1.046 203 Q N 0.880 120.652 119.800 -0.047 0.000 2.286 203 Q HA 0.199 4.543 4.340 0.006 0.000 0.290 203 Q C 0.685 176.570 176.000 -0.192 0.000 1.049 203 Q CA 0.143 55.824 55.803 -0.203 0.000 0.923 203 Q CB 0.074 28.655 28.738 -0.261 0.000 1.183 203 Q HN 0.517 nan 8.270 nan 0.000 0.383 204 S N 1.376 116.918 115.700 -0.264 0.000 2.584 204 S HA 0.110 4.583 4.470 0.006 0.000 0.273 204 S C 0.828 175.250 174.600 -0.296 0.000 1.311 204 S CA -0.848 57.211 58.200 -0.235 0.000 1.034 204 S CB 1.507 64.568 63.200 -0.233 0.000 0.939 204 S HN 0.775 nan 8.310 nan 0.000 0.513 205 K N 1.195 121.455 120.400 -0.234 0.000 2.304 205 K HA -0.176 4.148 4.320 0.006 0.000 0.204 205 K C 0.220 176.574 176.600 -0.409 0.000 1.044 205 K CA 1.382 57.514 56.287 -0.257 0.000 0.932 205 K CB -0.389 32.011 32.500 -0.167 0.000 0.735 205 K HN 0.602 nan 8.250 nan 0.000 0.468 206 N N 0.065 118.487 118.700 -0.463 0.000 2.375 206 N HA 0.010 4.754 4.740 0.006 0.000 0.220 206 N C -0.197 174.936 175.510 -0.629 0.000 1.170 206 N CA 0.207 52.859 53.050 -0.662 0.000 0.833 206 N CB -0.048 37.915 38.487 -0.873 0.000 1.069 206 N HN 0.162 nan 8.380 nan 0.000 0.479 207 C N -0.639 118.331 119.300 -0.549 0.000 2.974 207 C HA 0.229 4.692 4.460 0.006 0.000 0.282 207 C C 1.639 176.546 174.990 -0.139 0.000 1.292 207 C CA -0.389 58.343 59.018 -0.477 0.000 1.710 207 C CB -0.468 26.749 27.740 -0.871 0.000 2.036 207 C HN 0.427 nan 8.230 nan 0.000 0.629 208 E N -0.832 119.180 120.200 -0.314 0.000 2.474 208 E HA 0.075 4.429 4.350 0.006 0.000 0.195 208 E C 0.606 177.191 176.600 -0.025 0.000 1.039 208 E CA 0.549 56.833 56.400 -0.194 0.000 0.881 208 E CB 0.191 29.703 29.700 -0.312 0.000 0.970 208 E HN 0.783 nan 8.360 nan 0.000 0.486 209 Y N 0.027 120.368 120.300 0.067 0.000 2.442 209 Y HA 0.277 4.831 4.550 0.006 0.000 0.250 209 Y C 0.718 176.727 175.900 0.182 0.000 1.113 209 Y CA -0.454 57.723 58.100 0.128 0.000 1.273 209 Y CB 0.975 39.550 38.460 0.192 0.000 1.138 209 Y HN -0.126 nan 8.280 nan 0.000 0.522 210 E N 0.357 120.759 120.200 0.336 0.000 2.336 210 E HA 0.172 4.526 4.350 0.006 0.000 0.267 210 E C -1.380 175.402 176.600 0.302 0.000 0.906 210 E CA -0.906 55.694 56.400 0.333 0.000 0.781 210 E CB 1.680 31.615 29.700 0.393 0.000 1.261 210 E HN -0.001 nan 8.360 nan 0.000 0.436 211 D N 2.227 122.693 120.400 0.109 0.000 2.341 211 D HA 0.212 4.856 4.640 0.006 0.000 0.245 211 D C -2.299 173.729 176.300 -0.453 0.000 1.106 211 D CA -1.416 52.535 54.000 -0.082 0.000 0.905 211 D CB 0.909 41.657 40.800 -0.087 0.000 1.202 211 D HN 0.027 nan 8.370 nan 0.000 0.426 212 P HA 0.279 nan 4.420 nan 0.000 0.280 212 P C -2.446 174.451 177.300 -0.672 0.000 1.244 212 P CA -1.224 61.071 63.100 -1.342 0.000 0.784 212 P CB 0.136 31.120 31.700 -1.193 0.000 0.913 213 P HA 0.218 nan 4.420 nan 0.000 0.274 213 P C -0.553 176.616 177.300 -0.218 0.000 1.246 213 P CA -0.171 62.758 63.100 -0.285 0.000 0.795 213 P CB 0.414 32.001 31.700 -0.189 0.000 1.006 214 N N 0.561 119.177 118.700 -0.140 0.000 2.479 214 N HA 0.091 4.834 4.740 0.006 0.000 0.285 214 N C 0.957 176.422 175.510 -0.075 0.000 1.075 214 N CA -0.373 52.614 53.050 -0.105 0.000 0.967 214 N CB 0.561 38.999 38.487 -0.081 0.000 1.137 214 N HN 0.348 nan 8.380 nan 0.000 0.472 215 E N 0.049 120.208 120.200 -0.067 0.000 2.153 215 E HA -0.068 4.286 4.350 0.006 0.000 0.194 215 E C 1.335 177.915 176.600 -0.032 0.000 0.988 215 E CA 1.175 57.546 56.400 -0.048 0.000 0.811 215 E CB -0.383 29.289 29.700 -0.046 0.000 0.746 215 E HN 0.619 nan 8.360 nan 0.000 0.466 216 G N 0.124 108.904 108.800 -0.034 0.000 3.262 216 G HA2 0.030 3.994 3.960 0.006 0.000 0.228 216 G HA3 0.030 3.994 3.960 0.006 0.000 0.228 216 G C -0.617 174.271 174.900 -0.020 0.000 1.197 216 G CA -0.314 44.772 45.100 -0.024 0.000 0.819 216 G HN 0.021 nan 8.290 nan 0.000 0.531 217 D N 0.566 120.954 120.400 -0.021 0.000 2.252 217 D HA 0.474 5.117 4.640 0.006 0.000 0.245 217 D C -2.062 174.245 176.300 0.013 0.000 1.009 217 D CA -1.136 52.855 54.000 -0.015 0.000 0.870 217 D CB 2.247 43.026 40.800 -0.034 0.000 1.251 217 D HN -0.005 nan 8.370 nan 0.000 0.460 218 P HA 0.312 nan 4.420 nan 0.000 0.282 218 P C -0.430 176.937 177.300 0.112 0.000 1.259 218 P CA -0.675 62.473 63.100 0.080 0.000 0.826 218 P CB 0.611 32.359 31.700 0.081 0.000 1.064 219 F N 1.573 121.535 119.950 0.021 0.000 2.602 219 F HA 0.044 4.574 4.527 0.006 0.000 0.367 219 F C 0.495 176.296 175.800 0.002 0.000 1.126 219 F CA 0.034 58.047 58.000 0.022 0.000 1.321 219 F CB -0.092 38.941 39.000 0.055 0.000 1.094 219 F HN 0.179 nan 8.300 nan 0.000 0.594 220 D N 5.737 125.676 120.400 -0.769 0.000 2.411 220 D HA 0.046 4.690 4.640 0.006 0.000 0.225 220 D C 0.463 175.965 176.300 -1.329 0.000 1.156 220 D CA -0.213 53.264 54.000 -0.871 0.000 0.874 220 D CB 0.096 40.604 40.800 -0.487 0.000 1.034 220 D HN 0.527 nan 8.370 nan 0.000 0.502 221 Y N 2.576 122.381 120.300 -0.825 0.000 2.220 221 Y HA 0.111 4.665 4.550 0.006 0.000 0.291 221 Y C 2.006 177.745 175.900 -0.267 0.000 1.129 221 Y CA 0.583 58.353 58.100 -0.549 0.000 1.161 221 Y CB -0.205 38.155 38.460 -0.167 0.000 0.997 221 Y HN 0.163 nan 8.280 nan 0.000 0.522 222 K N 0.888 121.129 120.400 -0.264 0.000 2.393 222 K HA 0.375 4.699 4.320 0.006 0.000 0.193 222 K C 0.384 176.925 176.600 -0.097 0.000 1.026 222 K CA 0.189 56.431 56.287 -0.076 0.000 1.064 222 K CB 0.043 32.527 32.500 -0.027 0.000 0.833 222 K HN 0.314 nan 8.250 nan 0.000 0.521 223 A N 1.515 124.232 122.820 -0.171 0.000 2.450 223 A HA 0.111 4.435 4.320 0.006 0.000 0.255 223 A C -0.209 177.373 177.584 -0.003 0.000 1.096 223 A CA 0.041 52.021 52.037 -0.094 0.000 0.778 223 A CB 0.328 19.252 19.000 -0.127 0.000 1.031 223 A HN 0.271 nan 8.150 nan 0.000 0.494 224 Q N 0.456 120.274 119.800 0.029 0.000 2.699 224 Q HA 0.662 5.006 4.340 0.006 0.000 0.240 224 Q C -0.192 175.849 176.000 0.068 0.000 1.033 224 Q CA -0.829 55.020 55.803 0.077 0.000 0.938 224 Q CB 1.584 30.363 28.738 0.069 0.000 1.312 224 Q HN 0.847 nan 8.270 nan 0.000 0.507 225 A N 1.719 124.568 122.820 0.048 0.000 2.391 225 A HA 0.352 4.676 4.320 0.006 0.000 0.316 225 A C -1.117 176.487 177.584 0.033 0.000 1.381 225 A CA -0.373 51.629 52.037 -0.059 0.000 0.998 225 A CB -0.198 18.630 19.000 -0.287 0.000 1.147 225 A HN 0.447 nan 8.150 nan 0.000 0.545 226 D N 0.744 121.145 120.400 0.003 0.000 2.374 226 D HA 0.704 5.348 4.640 0.006 0.000 0.239 226 D C -0.410 175.849 176.300 -0.069 0.000 0.991 226 D CA 0.198 54.277 54.000 0.131 0.000 0.960 226 D CB 1.257 42.115 40.800 0.097 0.000 1.284 226 D HN 0.476 nan 8.370 nan 0.000 0.512 227 T N 0.295 114.905 114.554 0.093 0.000 0.618 227 T HA -0.118 4.236 4.350 0.006 0.000 0.766 227 T C -1.202 173.277 174.700 -0.368 0.000 0.991 227 T CA -0.065 61.972 62.100 -0.104 0.000 4.037 227 T CB -1.237 67.551 68.868 -0.133 0.000 2.281 227 T HN 0.290 nan 8.240 nan 0.000 0.395 228 F N 2.945 122.646 119.950 -0.415 0.000 2.745 228 F HA 0.429 4.960 4.527 0.006 0.000 0.343 228 F C -0.181 175.306 175.800 -0.520 0.000 1.196 228 F CA -1.255 56.513 58.000 -0.386 0.000 1.021 228 F CB 1.150 39.995 39.000 -0.257 0.000 1.297 228 F HN 0.529 nan 8.300 nan 0.000 0.486 229 Y N 4.135 124.366 120.300 -0.115 0.000 2.640 229 Y HA 0.345 4.898 4.550 0.006 0.000 0.355 229 Y C 0.612 176.371 175.900 -0.234 0.000 1.088 229 Y CA -0.197 57.817 58.100 -0.143 0.000 1.443 229 Y CB -0.004 38.410 38.460 -0.077 0.000 1.224 229 Y HN 0.415 nan 8.280 nan 0.000 0.516 230 M N 2.243 121.633 119.600 -0.350 0.000 2.613 230 M HA 0.358 4.841 4.480 0.006 0.000 0.301 230 M C -0.444 175.600 176.300 -0.427 0.000 1.205 230 M CA -0.760 54.293 55.300 -0.411 0.000 0.950 230 M CB 1.799 34.005 32.600 -0.657 0.000 1.585 230 M HN 0.581 nan 8.290 nan 0.000 0.490 231 N N 0.395 118.987 118.700 -0.180 0.000 2.697 231 N HA 0.364 5.108 4.740 0.006 0.000 0.271 231 N C -2.188 173.373 175.510 0.086 0.000 1.149 231 N CA -0.336 52.699 53.050 -0.025 0.000 0.939 231 N CB 1.303 39.802 38.487 0.019 0.000 1.534 231 N HN 0.358 nan 8.380 nan 0.000 0.556 232 V N 1.875 121.895 119.914 0.176 0.000 2.427 232 V HA 0.529 4.652 4.120 0.006 0.000 0.286 232 V C 0.545 176.717 176.094 0.130 0.000 1.034 232 V CA -0.686 61.715 62.300 0.168 0.000 0.893 232 V CB 1.357 33.310 31.823 0.218 0.000 0.982 232 V HN 0.641 nan 8.190 nan 0.000 0.452 233 E N 2.397 122.655 120.200 0.096 0.000 2.243 233 E HA 0.721 5.074 4.350 0.006 0.000 0.260 233 E C -0.640 176.001 176.600 0.067 0.000 0.985 233 E CA -0.533 55.912 56.400 0.075 0.000 0.858 233 E CB 1.939 31.676 29.700 0.062 0.000 1.210 233 E HN 0.856 nan 8.360 nan 0.000 0.411 234 S N 0.657 116.390 115.700 0.056 0.000 2.594 234 S HA 0.220 4.694 4.470 0.006 0.000 0.296 234 S C 0.630 175.257 174.600 0.044 0.000 1.124 234 S CA -0.838 57.393 58.200 0.051 0.000 1.011 234 S CB 1.509 64.738 63.200 0.047 0.000 1.016 234 S HN 0.310 nan 8.310 nan 0.000 0.485 235 V N 2.604 122.544 119.914 0.044 0.000 2.332 235 V HA 0.122 4.246 4.120 0.006 0.000 0.248 235 V C 2.153 178.269 176.094 0.037 0.000 1.055 235 V CA 2.156 64.480 62.300 0.039 0.000 1.038 235 V CB -1.458 30.389 31.823 0.040 0.000 0.651 235 V HN 1.498 nan 8.190 nan 0.000 0.450 236 G N -0.842 107.981 108.800 0.039 0.000 2.273 236 G HA2 -0.215 3.749 3.960 0.006 0.000 0.162 236 G HA3 -0.215 3.749 3.960 0.006 0.000 0.162 236 G C 0.981 175.903 174.900 0.037 0.000 1.006 236 G CA 0.764 45.885 45.100 0.035 0.000 0.704 236 G HN 0.630 nan 8.290 nan 0.000 0.487 237 S N -0.385 115.341 115.700 0.042 0.000 2.423 237 S HA 0.298 4.771 4.470 0.006 0.000 0.231 237 S C 0.947 175.570 174.600 0.039 0.000 1.014 237 S CA 0.981 59.208 58.200 0.045 0.000 0.965 237 S CB 0.146 63.378 63.200 0.054 0.000 0.785 237 S HN 0.579 nan 8.310 nan 0.000 0.495 238 I N 2.155 122.746 120.570 0.036 0.000 2.498 238 I HA 0.430 4.604 4.170 0.006 0.000 0.290 238 I C -2.889 173.244 176.117 0.027 0.000 1.032 238 I CA -2.876 58.440 61.300 0.028 0.000 1.073 238 I CB 2.271 40.286 38.000 0.027 0.000 1.251 238 I HN -0.104 nan 8.210 nan 0.000 0.426 239 P HA 0.013 nan 4.420 nan 0.000 0.269 239 P C 1.140 178.453 177.300 0.022 0.000 1.209 239 P CA -0.364 62.748 63.100 0.020 0.000 0.776 239 P CB 0.608 32.316 31.700 0.013 0.000 0.876 240 V N 1.157 121.088 119.914 0.028 0.000 2.277 240 V HA -0.352 3.772 4.120 0.006 0.000 0.253 240 V C 1.928 178.034 176.094 0.020 0.000 1.067 240 V CA 2.452 64.774 62.300 0.036 0.000 1.047 240 V CB -1.702 30.150 31.823 0.048 0.000 0.649 240 V HN 0.625 nan 8.190 nan 0.000 0.447 241 D N -0.024 120.378 120.400 0.004 0.000 2.106 241 D HA -0.306 4.338 4.640 0.006 0.000 0.191 241 D C 2.004 178.290 176.300 -0.024 0.000 0.997 241 D CA 2.055 56.043 54.000 -0.021 0.000 0.834 241 D CB -0.542 40.245 40.800 -0.022 0.000 0.956 241 D HN 0.501 nan 8.370 nan 0.000 0.448 242 Q N 0.436 120.230 119.800 -0.010 0.000 2.224 242 Q HA -0.021 4.322 4.340 0.006 0.000 0.203 242 Q C 2.744 178.744 176.000 -0.000 0.000 0.970 242 Q CA 0.355 56.153 55.803 -0.008 0.000 0.865 242 Q CB -0.387 28.349 28.738 -0.003 0.000 0.922 242 Q HN 0.371 nan 8.270 nan 0.000 0.445 243 V N 0.781 120.702 119.914 0.012 0.000 2.220 243 V HA -0.234 3.889 4.120 0.006 0.000 0.246 243 V C 2.454 178.561 176.094 0.021 0.000 1.049 243 V CA 1.945 64.260 62.300 0.025 0.000 1.003 243 V CB -1.314 30.534 31.823 0.043 0.000 0.634 243 V HN 0.299 nan 8.190 nan 0.000 0.444 244 V N -0.133 119.790 119.914 0.015 0.000 2.255 244 V HA -0.229 3.895 4.120 0.006 0.000 0.247 244 V C 2.276 178.352 176.094 -0.029 0.000 1.051 244 V CA 2.623 64.921 62.300 -0.005 0.000 1.018 244 V CB -0.402 31.383 31.823 -0.063 0.000 0.641 244 V HN 0.289 nan 8.190 nan 0.000 0.445 245 V N 0.445 120.335 119.914 -0.041 0.000 2.233 245 V HA -0.288 3.835 4.120 0.006 0.000 0.247 245 V C 2.847 178.928 176.094 -0.021 0.000 1.050 245 V CA 2.899 65.176 62.300 -0.039 0.000 1.010 245 V CB -0.965 30.835 31.823 -0.038 0.000 0.637 245 V HN 0.593 nan 8.190 nan 0.000 0.444 246 R N -0.194 120.299 120.500 -0.012 0.000 2.120 246 R HA -0.126 4.218 4.340 0.006 0.000 0.234 246 R C 2.306 178.605 176.300 -0.000 0.000 1.123 246 R CA 1.362 57.459 56.100 -0.005 0.000 0.975 246 R CB -0.707 29.592 30.300 -0.001 0.000 0.866 246 R HN 0.620 nan 8.270 nan 0.000 0.446 247 G N 1.052 109.855 108.800 0.004 0.000 2.511 247 G HA2 -0.274 3.689 3.960 0.006 0.000 0.216 247 G HA3 -0.274 3.689 3.960 0.006 0.000 0.216 247 G C 1.363 176.264 174.900 0.000 0.000 1.218 247 G CA 1.061 46.166 45.100 0.009 0.000 0.788 247 G HN 0.258 nan 8.290 nan 0.000 0.560 248 I N 0.956 121.522 120.570 -0.008 0.000 2.236 248 I HA -0.223 3.951 4.170 0.006 0.000 0.249 248 I C 2.417 178.527 176.117 -0.013 0.000 1.102 248 I CA 1.561 62.852 61.300 -0.015 0.000 1.365 248 I CB -0.198 37.785 38.000 -0.027 0.000 1.051 248 I HN 0.126 nan 8.210 nan 0.000 0.420 249 D N 0.360 120.753 120.400 -0.011 0.000 2.097 249 D HA -0.131 4.512 4.640 0.006 0.000 0.197 249 D C 2.174 178.471 176.300 -0.004 0.000 0.984 249 D CA 1.692 55.687 54.000 -0.009 0.000 0.826 249 D CB -0.042 40.753 40.800 -0.008 0.000 0.973 249 D HN 0.216 nan 8.370 nan 0.000 0.460 250 T N 0.954 115.508 114.554 -0.000 0.000 2.867 250 T HA -0.105 4.248 4.350 0.006 0.000 0.268 250 T C 1.796 176.496 174.700 -0.000 0.000 1.057 250 T CA 0.522 62.624 62.100 0.004 0.000 1.136 250 T CB -0.184 68.689 68.868 0.009 0.000 0.874 250 T HN 0.055 nan 8.240 nan 0.000 0.466 251 L N 1.546 122.767 121.223 -0.003 0.000 1.976 251 L HA -0.055 4.289 4.340 0.006 0.000 0.209 251 L C 2.566 179.431 176.870 -0.009 0.000 1.071 251 L CA 1.872 56.708 54.840 -0.007 0.000 0.746 251 L CB -1.145 40.909 42.059 -0.009 0.000 0.890 251 L HN 0.216 nan 8.230 nan 0.000 0.432 252 Q N -0.724 119.070 119.800 -0.009 0.000 2.197 252 Q HA -0.277 4.067 4.340 0.006 0.000 0.207 252 Q C 2.206 178.202 176.000 -0.008 0.000 0.984 252 Q CA 2.013 57.810 55.803 -0.010 0.000 0.869 252 Q CB -0.015 28.717 28.738 -0.011 0.000 0.906 252 Q HN 0.534 nan 8.270 nan 0.000 0.426 253 K N 0.214 120.611 120.400 -0.005 0.000 2.057 253 K HA -0.160 4.164 4.320 0.006 0.000 0.206 253 K C 2.003 178.600 176.600 -0.006 0.000 1.050 253 K CA 1.646 57.931 56.287 -0.004 0.000 0.935 253 K CB 0.019 32.520 32.500 0.001 0.000 0.715 253 K HN 0.204 nan 8.250 nan 0.000 0.439 254 K N 0.186 120.581 120.400 -0.007 0.000 2.426 254 K HA 0.047 4.370 4.320 0.006 0.000 0.193 254 K C 1.484 178.078 176.600 -0.011 0.000 1.028 254 K CA 0.422 56.702 56.287 -0.011 0.000 1.047 254 K CB 0.394 32.886 32.500 -0.012 0.000 0.821 254 K HN -0.163 nan 8.250 nan 0.000 0.513 255 V N 1.535 121.443 119.914 -0.010 0.000 2.379 255 V HA -0.164 3.960 4.120 0.006 0.000 0.245 255 V C 2.628 178.716 176.094 -0.009 0.000 1.044 255 V CA 1.871 64.165 62.300 -0.010 0.000 1.036 255 V CB -0.526 31.291 31.823 -0.010 0.000 0.664 255 V HN 0.538 nan 8.190 nan 0.000 0.453 256 A N 0.942 123.757 122.820 -0.008 0.000 1.902 256 A HA -0.205 4.119 4.320 0.006 0.000 0.217 256 A C 2.512 180.091 177.584 -0.008 0.000 1.181 256 A CA 2.177 54.210 52.037 -0.007 0.000 0.623 256 A CB -0.790 18.206 19.000 -0.006 0.000 0.818 256 A HN 0.681 nan 8.150 nan 0.000 0.443 257 S N -0.895 114.800 115.700 -0.010 0.000 2.507 257 S HA -0.057 4.417 4.470 0.006 0.000 0.235 257 S C 1.639 176.232 174.600 -0.012 0.000 0.988 257 S CA 1.231 59.424 58.200 -0.012 0.000 0.944 257 S CB -0.406 62.784 63.200 -0.016 0.000 0.762 257 S HN 0.350 nan 8.310 nan 0.000 0.526 258 I N 0.210 120.774 120.570 -0.010 0.000 2.480 258 I HA 0.187 4.360 4.170 0.006 0.000 0.251 258 I C 1.990 178.102 176.117 -0.007 0.000 1.124 258 I CA 0.432 61.727 61.300 -0.009 0.000 1.444 258 I CB -0.227 37.768 38.000 -0.009 0.000 1.098 258 I HN 0.273 nan 8.210 nan 0.000 0.428 259 L N -0.398 120.821 121.223 -0.007 0.000 2.027 259 L HA -0.146 4.197 4.340 0.006 0.000 0.206 259 L C 2.214 179.081 176.870 -0.005 0.000 1.074 259 L CA 1.653 56.490 54.840 -0.006 0.000 0.745 259 L CB -0.758 41.298 42.059 -0.005 0.000 0.898 259 L HN 0.229 nan 8.230 nan 0.000 0.433 260 L N -0.472 120.747 121.223 -0.006 0.000 2.083 260 L HA -0.099 4.245 4.340 0.006 0.000 0.209 260 L C 2.397 179.264 176.870 -0.006 0.000 1.083 260 L CA 1.932 56.769 54.840 -0.005 0.000 0.752 260 L CB -0.877 41.179 42.059 -0.006 0.000 0.899 260 L HN 0.274 nan 8.230 nan 0.000 0.433 261 A N -1.225 121.590 122.820 -0.007 0.000 2.119 261 A HA -0.058 4.266 4.320 0.006 0.000 0.217 261 A C 2.159 179.739 177.584 -0.006 0.000 1.153 261 A CA 1.276 53.308 52.037 -0.008 0.000 0.692 261 A CB -0.615 18.380 19.000 -0.010 0.000 0.799 261 A HN 0.495 nan 8.150 nan 0.000 0.458 262 L N -1.046 120.174 121.223 -0.005 0.000 2.131 262 L HA -0.095 4.249 4.340 0.006 0.000 0.206 262 L C 2.713 179.581 176.870 -0.003 0.000 1.087 262 L CA 1.536 56.374 54.840 -0.004 0.000 0.767 262 L CB -0.916 41.141 42.059 -0.003 0.000 0.917 262 L HN 0.298 nan 8.230 nan 0.000 0.441 263 T N -0.604 113.948 114.554 -0.003 0.000 2.674 263 T HA -0.245 4.109 4.350 0.006 0.000 0.265 263 T C 1.740 176.439 174.700 -0.002 0.000 1.039 263 T CA 1.343 63.441 62.100 -0.003 0.000 1.150 263 T CB -0.302 68.564 68.868 -0.002 0.000 0.864 263 T HN 0.373 nan 8.240 nan 0.000 0.427 264 Q N -0.088 119.710 119.800 -0.003 0.000 2.541 264 Q HA 0.181 4.525 4.340 0.006 0.000 0.215 264 Q C 1.885 177.883 176.000 -0.003 0.000 0.977 264 Q CA 0.596 56.398 55.803 -0.003 0.000 0.934 264 Q CB -0.103 28.633 28.738 -0.004 0.000 0.988 264 Q HN 0.450 nan 8.270 nan 0.000 0.521 265 M N -0.732 118.866 119.600 -0.003 0.000 2.338 265 M HA -0.006 4.477 4.480 0.006 0.000 0.276 265 M C 0.784 177.083 176.300 -0.002 0.000 1.057 265 M CA 0.215 55.514 55.300 -0.003 0.000 1.079 265 M CB 0.664 33.262 32.600 -0.004 0.000 1.547 265 M HN 0.066 nan 8.290 nan 0.000 0.549 266 D N 0.946 121.345 120.400 -0.002 0.000 2.311 266 D HA -0.197 4.447 4.640 0.006 0.000 0.212 266 D C 1.448 177.747 176.300 -0.001 0.000 0.972 266 D CA 1.124 55.123 54.000 -0.001 0.000 0.887 266 D CB 0.318 41.117 40.800 -0.001 0.000 0.915 266 D HN 0.372 nan 8.370 nan 0.000 0.497 267 Q N 0.630 120.430 119.800 -0.001 0.000 1.809 267 Q HA -0.026 4.317 4.340 0.006 0.000 0.269 267 Q C 0.065 176.064 176.000 -0.001 0.000 0.984 267 Q CA 1.452 57.255 55.803 -0.001 0.000 0.885 267 Q CB 0.103 28.840 28.738 -0.001 0.000 0.933 267 Q HN 0.140 nan 8.270 nan 0.000 0.422 268 D N 0.000 120.400 120.400 -0.001 0.000 6.856 268 D HA 0.000 4.644 4.640 0.006 0.000 0.175 268 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 268 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683