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 2b4t_1_R DATA FIRST_RESID 4 DATA SEQUENCE TKLGINGFGR IGRLVFRAAF GRKDIEVVAI NDPFMDLNHL CYLLKYDSVH DATA SEQUENCE GQFPCEVTHA DGFLLIGEKK VSVFAEKDPS QIPWGKCQVD VVCESTGVFL DATA SEQUENCE TKELASSHLK GGAKKVIMSA PPKDDTPIYV MGINHHQYDT KQLIVSNASC DATA SEQUENCE TTNCLAPLAK VINDRFGIVE GLMTTVHAST ANQLVVDGPS KGGKDWRAGR DATA SEQUENCE CALSNIIPAS TGAAKAVGKV LPELNGKLTG VAFRVPIGTV SVVDLVCRLQ DATA SEQUENCE KPAKYEEVAL EIKKAAEGPL KGILGYTEDE VVSQDFVHDN RSSIFDMKAG DATA SEQUENCE LALNDNFFKL VSWYDNEWGY SNRVLDLAVH ITT 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.682 174.700 -0.031 0.000 1.109 4 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 4 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 5 K N 2.425 122.814 120.400 -0.019 0.000 2.264 5 K HA 0.521 4.840 4.320 -0.003 0.000 0.277 5 K C -0.580 176.013 176.600 -0.013 0.000 1.067 5 K CA -0.772 55.516 56.287 0.001 0.000 0.900 5 K CB 1.141 33.657 32.500 0.027 0.000 1.124 5 K HN 0.315 nan 8.250 nan 0.000 0.469 6 L N 2.214 123.431 121.223 -0.009 0.000 2.325 6 L HA 0.502 4.840 4.340 -0.003 0.000 0.279 6 L C 0.009 176.879 176.870 -0.000 0.000 1.054 6 L CA 0.145 54.964 54.840 -0.036 0.000 0.804 6 L CB 1.496 43.539 42.059 -0.027 0.000 1.200 6 L HN 0.634 nan 8.230 nan 0.000 0.436 7 G N 4.930 113.651 108.800 -0.132 0.000 2.432 7 G HA2 0.669 4.627 3.960 -0.003 0.000 0.331 7 G HA3 0.669 4.627 3.960 -0.003 0.000 0.331 7 G C -1.208 173.597 174.900 -0.157 0.000 1.170 7 G CA -0.529 44.483 45.100 -0.148 0.000 0.943 7 G HN 0.584 nan 8.290 nan 0.000 0.483 8 I N 1.385 122.040 120.570 0.142 0.000 2.439 8 I HA 0.183 4.352 4.170 -0.003 0.000 0.283 8 I C -0.844 175.513 176.117 0.400 0.000 1.023 8 I CA -0.817 60.618 61.300 0.225 0.000 1.100 8 I CB 2.049 40.264 38.000 0.360 0.000 1.238 8 I HN 0.293 nan 8.210 nan 0.000 0.445 9 N N 4.938 123.829 118.700 0.317 0.000 2.426 9 N HA 0.585 5.324 4.740 -0.003 0.000 0.257 9 N C -0.115 175.627 175.510 0.386 0.000 1.002 9 N CA 0.346 53.665 53.050 0.449 0.000 0.942 9 N CB 1.247 40.034 38.487 0.500 0.000 1.112 9 N HN 0.838 nan 8.380 nan 0.000 0.499 10 G N 3.030 112.064 108.800 0.389 0.000 3.269 10 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.668 10 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.668 10 G C -0.787 174.341 174.900 0.380 0.000 1.100 10 G CA -0.729 44.580 45.100 0.349 0.000 0.940 10 G HN 0.499 nan 8.290 nan 0.000 0.438 11 F N 4.094 124.136 119.950 0.154 0.000 2.732 11 F HA 0.557 5.081 4.527 -0.004 0.000 0.312 11 F C 1.111 176.966 175.800 0.092 0.000 1.240 11 F CA -0.231 57.836 58.000 0.113 0.000 1.211 11 F CB 0.025 39.065 39.000 0.066 0.000 1.331 11 F HN 0.644 nan 8.300 nan 0.000 0.537 12 G N 1.104 109.938 108.800 0.056 0.000 2.882 12 G HA2 0.153 4.111 3.960 -0.003 0.000 0.164 12 G HA3 0.153 4.111 3.960 -0.003 0.000 0.164 12 G C 1.096 175.971 174.900 -0.043 0.000 1.429 12 G CA -0.290 44.811 45.100 0.002 0.000 1.059 12 G HN 0.105 nan 8.290 nan 0.000 0.581 13 R N -0.576 119.938 120.500 0.023 0.000 2.082 13 R HA -0.033 4.305 4.340 -0.003 0.000 0.234 13 R C 2.477 178.823 176.300 0.076 0.000 1.136 13 R CA 0.873 57.006 56.100 0.056 0.000 0.935 13 R CB -1.121 29.236 30.300 0.094 0.000 0.842 13 R HN 0.393 nan 8.270 nan 0.000 0.430 14 I N 0.139 120.772 120.570 0.106 0.000 2.163 14 I HA -0.110 4.059 4.170 -0.003 0.000 0.240 14 I C 2.462 178.659 176.117 0.133 0.000 1.081 14 I CA 1.571 62.961 61.300 0.150 0.000 1.353 14 I CB -1.952 36.165 38.000 0.195 0.000 1.054 14 I HN 0.228 nan 8.210 nan 0.000 0.407 15 G N 1.278 110.155 108.800 0.128 0.000 2.553 15 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 15 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 15 G C 1.883 176.830 174.900 0.078 0.000 1.195 15 G CA 0.785 45.994 45.100 0.182 0.000 0.779 15 G HN 0.341 nan 8.290 nan 0.000 0.577 16 R N -0.273 120.049 120.500 -0.297 0.000 2.092 16 R HA 0.116 4.455 4.340 -0.003 0.000 0.231 16 R C 2.642 178.994 176.300 0.087 0.000 1.119 16 R CA 0.836 56.654 56.100 -0.471 0.000 0.970 16 R CB -0.374 29.539 30.300 -0.646 0.000 0.864 16 R HN 0.366 nan 8.270 nan 0.000 0.440 17 L N 0.069 121.371 121.223 0.131 0.000 2.341 17 L HA -0.050 4.289 4.340 -0.003 0.000 0.214 17 L C 2.259 179.270 176.870 0.235 0.000 1.115 17 L CA 0.295 55.299 54.840 0.273 0.000 0.820 17 L CB -0.159 42.051 42.059 0.253 0.000 0.944 17 L HN -0.038 nan 8.230 nan 0.000 0.452 18 V N -0.153 119.863 119.914 0.170 0.000 2.295 18 V HA -0.314 3.804 4.120 -0.003 0.000 0.246 18 V C 2.279 178.503 176.094 0.216 0.000 1.049 18 V CA 1.972 64.343 62.300 0.117 0.000 1.024 18 V CB -0.538 31.357 31.823 0.120 0.000 0.648 18 V HN 0.344 nan 8.190 nan 0.000 0.447 19 F N 1.061 121.151 119.950 0.234 0.000 2.120 19 F HA -0.256 4.270 4.527 -0.002 0.000 0.300 19 F C 2.611 178.639 175.800 0.380 0.000 1.095 19 F CA 2.351 60.550 58.000 0.332 0.000 1.249 19 F CB -0.185 39.105 39.000 0.483 0.000 0.995 19 F HN -0.047 nan 8.300 nan 0.000 0.480 20 R N 0.118 120.974 120.500 0.594 0.000 2.066 20 R HA -0.083 4.255 4.340 -0.003 0.000 0.232 20 R C 2.423 178.944 176.300 0.369 0.000 1.131 20 R CA 1.304 57.717 56.100 0.521 0.000 0.955 20 R CB -0.693 29.895 30.300 0.480 0.000 0.851 20 R HN 0.327 nan 8.270 nan 0.000 0.432 21 A N 0.563 123.548 122.820 0.275 0.000 1.940 21 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 21 A C 2.316 179.921 177.584 0.034 0.000 1.176 21 A CA 1.721 53.795 52.037 0.063 0.000 0.631 21 A CB -0.810 17.963 19.000 -0.378 0.000 0.814 21 A HN 0.537 nan 8.150 nan 0.000 0.446 22 A N -1.197 121.633 122.820 0.016 0.000 1.933 22 A HA -0.056 4.262 4.320 -0.003 0.000 0.218 22 A C 1.987 179.565 177.584 -0.009 0.000 1.175 22 A CA 1.503 53.516 52.037 -0.039 0.000 0.628 22 A CB -0.729 18.214 19.000 -0.094 0.000 0.814 22 A HN 0.740 nan 8.150 nan 0.000 0.444 23 F N 1.257 121.150 119.950 -0.095 0.000 2.202 23 F HA -0.077 4.451 4.527 0.000 0.000 0.301 23 F C 1.964 177.755 175.800 -0.014 0.000 1.082 23 F CA 1.514 59.489 58.000 -0.042 0.000 1.313 23 F CB -0.330 38.713 39.000 0.072 0.000 1.024 23 F HN 0.174 nan 8.300 nan 0.000 0.495 24 G N 0.451 109.223 108.800 -0.048 0.000 3.042 24 G HA2 0.094 4.052 3.960 -0.003 0.000 0.212 24 G HA3 0.094 4.052 3.960 -0.003 0.000 0.212 24 G C 0.437 175.275 174.900 -0.104 0.000 1.166 24 G CA -0.375 44.654 45.100 -0.118 0.000 0.767 24 G HN 0.010 nan 8.290 nan 0.000 0.546 25 R N 0.172 120.611 120.500 -0.102 0.000 2.445 25 R HA 0.364 4.703 4.340 -0.003 0.000 0.308 25 R C 0.327 176.567 176.300 -0.100 0.000 0.961 25 R CA -0.679 55.367 56.100 -0.089 0.000 0.862 25 R CB 1.983 32.235 30.300 -0.081 0.000 1.144 25 R HN 0.048 nan 8.270 nan 0.000 0.447 26 K N 1.298 121.646 120.400 -0.086 0.000 2.262 26 K HA -0.073 4.246 4.320 -0.003 0.000 0.200 26 K C 0.864 177.426 176.600 -0.063 0.000 1.049 26 K CA 1.312 57.553 56.287 -0.078 0.000 0.979 26 K CB 0.256 32.717 32.500 -0.066 0.000 0.773 26 K HN 0.534 nan 8.250 nan 0.000 0.474 27 D N -0.107 120.258 120.400 -0.060 0.000 2.349 27 D HA -0.008 4.630 4.640 -0.003 0.000 0.224 27 D C 0.297 176.563 176.300 -0.056 0.000 1.029 27 D CA 0.178 54.147 54.000 -0.053 0.000 0.879 27 D CB 0.016 40.786 40.800 -0.051 0.000 0.906 27 D HN 0.324 nan 8.370 nan 0.000 0.528 28 I N -0.880 119.653 120.570 -0.062 0.000 2.775 28 I HA 0.325 4.493 4.170 -0.003 0.000 0.295 28 I C -2.018 174.062 176.117 -0.062 0.000 1.287 28 I CA -0.689 60.574 61.300 -0.061 0.000 1.029 28 I CB 2.507 40.464 38.000 -0.072 0.000 1.282 28 I HN -0.122 nan 8.210 nan 0.000 0.426 29 E N 5.926 126.097 120.200 -0.049 0.000 2.331 29 E HA 0.502 4.851 4.350 -0.003 0.000 0.275 29 E C -1.948 174.639 176.600 -0.021 0.000 0.895 29 E CA -0.699 55.674 56.400 -0.044 0.000 0.753 29 E CB 2.531 32.217 29.700 -0.023 0.000 1.216 29 E HN 0.394 nan 8.360 nan 0.000 0.434 30 V N 4.746 124.639 119.914 -0.035 0.000 2.383 30 V HA 0.123 4.241 4.120 -0.003 0.000 0.275 30 V C 1.129 177.306 176.094 0.139 0.000 1.036 30 V CA -0.255 62.082 62.300 0.061 0.000 0.889 30 V CB 0.912 32.784 31.823 0.083 0.000 0.985 30 V HN 0.673 nan 8.190 nan 0.000 0.459 31 V N 1.606 121.620 119.914 0.167 0.000 3.565 31 V HA 0.745 4.863 4.120 -0.003 0.000 0.260 31 V C 0.642 176.885 176.094 0.248 0.000 1.231 31 V CA 0.701 63.113 62.300 0.187 0.000 1.100 31 V CB 0.158 32.079 31.823 0.164 0.000 0.807 31 V HN 0.913 nan 8.190 nan 0.000 0.454 32 A N 0.110 123.118 122.820 0.314 0.000 2.566 32 A HA 0.843 5.162 4.320 -0.003 0.000 0.297 32 A C -1.266 176.565 177.584 0.411 0.000 1.059 32 A CA -0.496 51.764 52.037 0.371 0.000 0.691 32 A CB 1.580 20.957 19.000 0.629 0.000 1.282 32 A HN 0.288 nan 8.150 nan 0.000 0.401 33 I N 1.403 122.086 120.570 0.188 0.000 2.545 33 I HA 0.427 4.595 4.170 -0.003 0.000 0.292 33 I C -0.550 175.629 176.117 0.103 0.000 1.040 33 I CA -0.693 60.661 61.300 0.090 0.000 1.068 33 I CB 2.535 40.308 38.000 -0.379 0.000 1.251 33 I HN 0.716 nan 8.210 nan 0.000 0.424 34 N N 3.876 122.715 118.700 0.232 0.000 2.346 34 N HA 0.427 5.166 4.740 -0.003 0.000 0.289 34 N C -1.829 173.796 175.510 0.192 0.000 1.027 34 N CA -0.346 52.807 53.050 0.171 0.000 0.864 34 N CB 1.577 40.149 38.487 0.141 0.000 1.370 34 N HN 0.528 nan 8.380 nan 0.000 0.481 35 D N 3.753 124.224 120.400 0.119 0.000 2.419 35 D HA 0.205 4.843 4.640 -0.003 0.000 0.219 35 D C -2.393 173.945 176.300 0.063 0.000 1.349 35 D CA -1.157 52.944 54.000 0.169 0.000 0.964 35 D CB 2.179 43.112 40.800 0.222 0.000 1.463 35 D HN 0.369 nan 8.370 nan 0.000 0.573 36 P HA 0.128 nan 4.420 nan 0.000 0.245 36 P C 0.533 177.593 177.300 -0.400 0.000 1.212 36 P CA 0.067 63.013 63.100 -0.256 0.000 0.774 36 P CB -0.154 31.307 31.700 -0.398 0.000 0.999 37 F N 0.300 120.280 119.950 0.051 0.000 2.837 37 F HA 0.457 4.981 4.527 -0.004 0.000 0.298 37 F C 0.966 176.775 175.800 0.016 0.000 1.161 37 F CA -0.139 57.887 58.000 0.042 0.000 1.353 37 F CB 0.275 39.303 39.000 0.046 0.000 0.951 37 F HN -0.151 nan 8.300 nan 0.000 0.508 38 M N 1.791 121.452 119.600 0.102 0.000 2.479 38 M HA 0.136 4.614 4.480 -0.003 0.000 0.192 38 M C -2.022 174.300 176.300 0.036 0.000 0.939 38 M CA -0.570 54.749 55.300 0.032 0.000 0.822 38 M CB 0.731 33.315 32.600 -0.027 0.000 2.615 38 M HN 0.147 nan 8.290 nan 0.000 0.412 39 D N 2.819 123.266 120.400 0.079 0.000 2.451 39 D HA 0.239 4.878 4.640 -0.003 0.000 0.259 39 D C 0.793 177.076 176.300 -0.027 0.000 1.201 39 D CA -0.698 53.304 54.000 0.004 0.000 1.028 39 D CB 0.784 41.584 40.800 -0.000 0.000 1.095 39 D HN 0.506 nan 8.370 nan 0.000 0.539 40 L N 0.628 121.766 121.223 -0.142 0.000 2.017 40 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 40 L C 1.534 178.247 176.870 -0.261 0.000 1.073 40 L CA 1.879 56.554 54.840 -0.275 0.000 0.745 40 L CB -1.393 40.387 42.059 -0.465 0.000 0.894 40 L HN 0.453 nan 8.230 nan 0.000 0.432 41 N N -1.345 117.234 118.700 -0.202 0.000 2.149 41 N HA -0.266 4.472 4.740 -0.003 0.000 0.188 41 N C 1.927 177.531 175.510 0.155 0.000 1.019 41 N CA 2.032 55.096 53.050 0.024 0.000 0.857 41 N CB -0.823 37.713 38.487 0.082 0.000 0.997 41 N HN 0.649 nan 8.380 nan 0.000 0.426 42 H N 0.154 119.248 119.070 0.040 0.000 2.363 42 H HA 0.134 4.689 4.556 -0.000 0.000 0.301 42 H C 2.187 177.622 175.328 0.178 0.000 1.074 42 H CA 0.495 56.612 56.048 0.115 0.000 1.354 42 H CB 0.068 29.879 29.762 0.083 0.000 1.397 42 H HN 0.096 nan 8.280 nan 0.000 0.516 43 L N 0.131 121.469 121.223 0.191 0.000 2.131 43 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 43 L C 2.149 179.105 176.870 0.144 0.000 1.092 43 L CA 1.279 56.201 54.840 0.137 0.000 0.759 43 L CB -0.307 41.757 42.059 0.009 0.000 0.903 43 L HN 0.448 nan 8.230 nan 0.000 0.435 44 C N -1.171 118.200 119.300 0.120 0.000 2.440 44 C HA -0.162 4.296 4.460 -0.003 0.000 0.278 44 C C 2.524 177.602 174.990 0.145 0.000 1.295 44 C CA 0.618 59.691 59.018 0.093 0.000 1.738 44 C CB -1.079 26.748 27.740 0.146 0.000 1.987 44 C HN 0.721 nan 8.230 nan 0.000 0.492 45 Y N 1.676 122.063 120.300 0.145 0.000 2.114 45 Y HA -0.143 4.402 4.550 -0.009 0.000 0.284 45 Y C 2.158 178.189 175.900 0.220 0.000 1.143 45 Y CA 1.570 59.802 58.100 0.221 0.000 1.135 45 Y CB -0.578 38.032 38.460 0.250 0.000 0.980 45 Y HN 0.215 nan 8.280 nan 0.000 0.499 46 L N -0.700 120.585 121.223 0.103 0.000 2.093 46 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 46 L C 2.359 179.177 176.870 -0.086 0.000 1.085 46 L CA 0.848 55.661 54.840 -0.044 0.000 0.755 46 L CB -0.621 41.470 42.059 0.053 0.000 0.904 46 L HN 0.316 nan 8.230 nan 0.000 0.435 47 L N 0.263 121.451 121.223 -0.057 0.000 2.056 47 L HA -0.198 4.140 4.340 -0.003 0.000 0.207 47 L C 2.543 179.343 176.870 -0.117 0.000 1.078 47 L CA 1.789 56.557 54.840 -0.119 0.000 0.749 47 L CB -0.584 41.355 42.059 -0.201 0.000 0.901 47 L HN 0.135 nan 8.230 nan 0.000 0.433 48 K N -1.598 118.684 120.400 -0.195 0.000 2.026 48 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 48 K C -0.239 176.123 176.600 -0.396 0.000 1.048 48 K CA 1.110 57.205 56.287 -0.320 0.000 0.929 48 K CB -0.142 32.069 32.500 -0.480 0.000 0.713 48 K HN 0.212 nan 8.250 nan 0.000 0.439 49 Y N 0.570 120.783 120.300 -0.144 0.000 2.342 49 Y HA 0.313 4.866 4.550 0.005 0.000 0.334 49 Y C -0.472 175.354 175.900 -0.123 0.000 1.067 49 Y CA -1.079 56.930 58.100 -0.153 0.000 1.128 49 Y CB 1.553 39.847 38.460 -0.278 0.000 1.200 49 Y HN 0.009 nan 8.280 nan 0.000 0.464 50 D N 0.547 121.005 120.400 0.096 0.000 2.863 50 D HA 0.188 4.827 4.640 -0.003 0.000 0.245 50 D C -0.163 176.165 176.300 0.045 0.000 1.211 50 D CA -0.171 53.869 54.000 0.066 0.000 0.888 50 D CB 2.184 43.042 40.800 0.096 0.000 1.483 50 D HN 0.536 nan 8.370 nan 0.000 0.533 51 S N 1.432 117.150 115.700 0.029 0.000 2.481 51 S HA -0.036 4.433 4.470 -0.003 0.000 0.231 51 S C 1.627 176.202 174.600 -0.042 0.000 0.996 51 S CA 0.444 58.644 58.200 0.000 0.000 0.942 51 S CB 0.495 63.699 63.200 0.006 0.000 0.768 51 S HN 0.430 nan 8.310 nan 0.000 0.520 52 V N -0.143 119.731 119.914 -0.067 0.000 2.854 52 V HA 0.102 4.220 4.120 -0.003 0.000 0.236 52 V C 1.232 177.115 176.094 -0.353 0.000 1.157 52 V CA 0.521 62.681 62.300 -0.232 0.000 1.187 52 V CB -0.334 31.282 31.823 -0.344 0.000 0.949 52 V HN 0.456 nan 8.190 nan 0.000 0.488 53 H N 0.707 119.727 119.070 -0.083 0.000 2.529 53 H HA 0.446 5.000 4.556 -0.003 0.000 0.277 53 H C 1.200 176.367 175.328 -0.268 0.000 1.004 53 H CA 0.917 56.842 56.048 -0.206 0.000 1.167 53 H CB 0.256 29.923 29.762 -0.158 0.000 1.445 53 H HN 0.506 nan 8.280 nan 0.000 0.554 54 G N 1.371 110.120 108.800 -0.085 0.000 2.796 54 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.571 54 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.571 54 G C -0.440 174.437 174.900 -0.039 0.000 1.370 54 G CA -0.786 44.266 45.100 -0.081 0.000 0.856 54 G HN 0.362 nan 8.290 nan 0.000 0.538 55 Q N -1.155 118.626 119.800 -0.032 0.000 2.454 55 Q HA 0.440 4.779 4.340 -0.003 0.000 0.247 55 Q C 0.356 176.331 176.000 -0.040 0.000 1.028 55 Q CA -0.255 55.526 55.803 -0.037 0.000 0.910 55 Q CB 0.758 29.462 28.738 -0.057 0.000 1.276 55 Q HN 0.514 nan 8.270 nan 0.000 0.489 56 F N 3.263 123.116 119.950 -0.161 0.000 2.529 56 F HA 0.086 4.610 4.527 -0.005 0.000 0.365 56 F C -1.498 174.216 175.800 -0.143 0.000 1.102 56 F CA -1.745 56.171 58.000 -0.141 0.000 1.271 56 F CB 0.784 39.690 39.000 -0.157 0.000 1.120 56 F HN 0.359 nan 8.300 nan 0.000 0.579 57 P HA 0.154 nan 4.420 nan 0.000 0.226 57 P C -0.835 176.424 177.300 -0.068 0.000 1.758 57 P CA 0.193 63.173 63.100 -0.199 0.000 0.896 57 P CB -0.165 31.424 31.700 -0.184 0.000 1.784 58 C N -0.540 118.807 119.300 0.078 0.000 3.249 58 C HA 0.178 4.636 4.460 -0.003 0.000 0.358 58 C C -0.683 174.379 174.990 0.120 0.000 1.187 58 C CA -0.764 58.330 59.018 0.127 0.000 1.170 58 C CB 1.416 29.178 27.740 0.037 0.000 1.478 58 C HN 0.437 nan 8.230 nan 0.000 0.508 59 E N 2.067 122.311 120.200 0.073 0.000 2.351 59 E HA 0.418 4.766 4.350 -0.003 0.000 0.266 59 E C -0.996 175.595 176.600 -0.015 0.000 1.031 59 E CA 0.133 56.549 56.400 0.026 0.000 0.911 59 E CB 0.633 30.353 29.700 0.034 0.000 0.986 59 E HN 0.468 nan 8.360 nan 0.000 0.446 60 V N 5.630 125.503 119.914 -0.069 0.000 2.357 60 V HA 0.368 4.487 4.120 -0.003 0.000 0.284 60 V C 0.259 176.326 176.094 -0.046 0.000 1.018 60 V CA -0.260 61.968 62.300 -0.120 0.000 0.841 60 V CB 1.138 32.819 31.823 -0.236 0.000 0.991 60 V HN 0.921 nan 8.190 nan 0.000 0.437 61 T N 1.310 115.857 114.554 -0.012 0.000 2.804 61 T HA 0.847 5.196 4.350 -0.003 0.000 0.290 61 T C -0.919 173.831 174.700 0.083 0.000 1.099 61 T CA -0.817 61.288 62.100 0.008 0.000 1.011 61 T CB 2.287 71.142 68.868 -0.021 0.000 1.291 61 T HN 0.994 nan 8.240 nan 0.000 0.523 62 H N -1.336 117.740 119.070 0.010 0.000 3.046 62 H HA 0.833 5.387 4.556 -0.004 0.000 0.363 62 H C -1.309 174.040 175.328 0.034 0.000 1.203 62 H CA -0.862 55.199 56.048 0.022 0.000 1.169 62 H CB 1.358 31.120 29.762 0.001 0.000 1.851 62 H HN 1.091 nan 8.280 nan 0.000 0.546 63 A N 2.188 125.119 122.820 0.185 0.000 2.566 63 A HA 0.534 4.853 4.320 -0.003 0.000 0.297 63 A C -1.081 176.619 177.584 0.194 0.000 1.059 63 A CA -0.425 51.691 52.037 0.133 0.000 0.691 63 A CB 0.741 19.784 19.000 0.071 0.000 1.282 63 A HN 0.947 nan 8.150 nan 0.000 0.401 64 D N 0.949 121.428 120.400 0.132 0.000 2.751 64 D HA -0.154 4.484 4.640 -0.003 0.000 0.233 64 D C 1.098 177.359 176.300 -0.066 0.000 1.149 64 D CA 2.956 57.011 54.000 0.090 0.000 0.682 64 D CB -1.562 39.319 40.800 0.135 0.000 1.068 64 D HN 2.314 nan 8.370 nan 0.000 0.429 65 G N -1.555 107.189 108.800 -0.094 0.000 2.155 65 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.257 65 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.257 65 G C 0.041 174.679 174.900 -0.437 0.000 0.983 65 G CA 0.292 45.215 45.100 -0.294 0.000 0.676 65 G HN 0.429 nan 8.290 nan 0.000 0.528 66 F N -0.732 119.191 119.950 -0.045 0.000 2.480 66 F HA 0.685 5.210 4.527 -0.004 0.000 0.329 66 F C 0.375 176.158 175.800 -0.029 0.000 1.091 66 F CA -1.511 56.453 58.000 -0.061 0.000 0.972 66 F CB 1.648 40.633 39.000 -0.025 0.000 1.150 66 F HN 0.062 nan 8.300 nan 0.000 0.467 67 L N 4.801 126.105 121.223 0.135 0.000 2.360 67 L HA 0.400 4.739 4.340 -0.003 0.000 0.276 67 L C -1.079 175.857 176.870 0.109 0.000 1.121 67 L CA 0.060 54.938 54.840 0.063 0.000 0.845 67 L CB 0.021 42.034 42.059 -0.076 0.000 1.143 67 L HN 0.434 nan 8.230 nan 0.000 0.452 68 L N 6.911 128.187 121.223 0.090 0.000 2.280 68 L HA 0.412 4.750 4.340 -0.003 0.000 0.287 68 L C -0.567 176.340 176.870 0.062 0.000 1.023 68 L CA -0.565 54.320 54.840 0.074 0.000 0.819 68 L CB 1.331 43.426 42.059 0.061 0.000 1.212 68 L HN 0.483 nan 8.230 nan 0.000 0.420 69 I N 3.856 124.494 120.570 0.113 0.000 2.377 69 I HA 0.375 4.544 4.170 -0.003 0.000 0.282 69 I C 1.067 177.289 176.117 0.176 0.000 1.091 69 I CA 0.230 61.616 61.300 0.144 0.000 1.207 69 I CB -0.150 38.010 38.000 0.267 0.000 1.429 69 I HN 0.937 nan 8.210 nan 0.000 0.491 70 G N 6.322 115.197 108.800 0.125 0.000 2.559 70 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.282 70 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.282 70 G C 0.843 175.790 174.900 0.077 0.000 1.177 70 G CA 0.011 45.181 45.100 0.117 0.000 0.960 70 G HN 0.425 nan 8.290 nan 0.000 0.540 71 E N 1.212 121.455 120.200 0.072 0.000 2.318 71 E HA 0.062 4.411 4.350 -0.003 0.000 0.193 71 E C 0.621 177.233 176.600 0.019 0.000 0.998 71 E CA 0.402 56.823 56.400 0.035 0.000 0.859 71 E CB 0.082 29.797 29.700 0.026 0.000 0.812 71 E HN 0.355 nan 8.360 nan 0.000 0.492 72 K N 2.067 122.499 120.400 0.052 0.000 2.297 72 K HA 0.216 4.534 4.320 -0.003 0.000 0.286 72 K C 0.023 176.635 176.600 0.020 0.000 1.053 72 K CA -0.008 56.302 56.287 0.037 0.000 0.940 72 K CB 0.844 33.397 32.500 0.088 0.000 1.019 72 K HN -0.083 nan 8.250 nan 0.000 0.475 73 K N 1.335 121.691 120.400 -0.074 0.000 2.172 73 K HA 0.366 4.685 4.320 -0.003 0.000 0.276 73 K C -0.414 176.183 176.600 -0.004 0.000 1.013 73 K CA -0.611 55.588 56.287 -0.147 0.000 0.913 73 K CB 1.303 33.433 32.500 -0.617 0.000 1.055 73 K HN 0.156 nan 8.250 nan 0.000 0.461 74 V N 2.265 122.267 119.914 0.148 0.000 2.487 74 V HA 0.189 4.308 4.120 -0.003 0.000 0.298 74 V C -0.359 175.865 176.094 0.217 0.000 1.028 74 V CA -0.917 61.498 62.300 0.193 0.000 0.860 74 V CB 1.888 33.838 31.823 0.211 0.000 0.991 74 V HN 0.784 nan 8.190 nan 0.000 0.427 75 S N 3.387 119.179 115.700 0.153 0.000 2.564 75 S HA 0.483 4.951 4.470 -0.003 0.000 0.278 75 S C -0.196 174.101 174.600 -0.506 0.000 1.333 75 S CA -0.376 57.722 58.200 -0.170 0.000 1.048 75 S CB 1.159 64.250 63.200 -0.181 0.000 0.900 75 S HN 0.521 nan 8.310 nan 0.000 0.505 76 V N 4.534 123.982 119.914 -0.777 0.000 2.447 76 V HA 0.463 4.581 4.120 -0.003 0.000 0.292 76 V C -0.959 174.671 176.094 -0.775 0.000 1.021 76 V CA -0.635 61.278 62.300 -0.644 0.000 0.850 76 V CB 0.487 32.067 31.823 -0.405 0.000 1.005 76 V HN 0.710 nan 8.190 nan 0.000 0.426 77 F N 1.996 121.831 119.950 -0.190 0.000 2.450 77 F HA 0.828 5.354 4.527 -0.001 0.000 0.328 77 F C 0.617 176.318 175.800 -0.164 0.000 1.068 77 F CA -1.025 56.854 58.000 -0.202 0.000 1.007 77 F CB 1.771 40.604 39.000 -0.279 0.000 1.251 77 F HN 0.476 nan 8.300 nan 0.000 0.492 78 A N 1.558 124.403 122.820 0.041 0.000 3.159 78 A HA 0.586 4.904 4.320 -0.003 0.000 0.330 78 A C -0.947 176.603 177.584 -0.056 0.000 1.032 78 A CA -0.301 51.716 52.037 -0.034 0.000 0.841 78 A CB -0.150 18.807 19.000 -0.071 0.000 1.093 78 A HN 0.582 nan 8.150 nan 0.000 0.478 79 E N 0.473 120.650 120.200 -0.038 0.000 2.185 79 E HA 0.450 4.798 4.350 -0.003 0.000 0.261 79 E C 0.602 177.190 176.600 -0.020 0.000 0.879 79 E CA -0.331 56.034 56.400 -0.058 0.000 0.756 79 E CB 1.278 30.914 29.700 -0.106 0.000 1.152 79 E HN 0.391 nan 8.360 nan 0.000 0.416 80 K N 1.654 122.035 120.400 -0.032 0.000 2.155 80 K HA -0.051 4.267 4.320 -0.003 0.000 0.203 80 K C 0.158 176.821 176.600 0.106 0.000 1.052 80 K CA 0.817 57.132 56.287 0.046 0.000 0.948 80 K CB 0.235 32.742 32.500 0.012 0.000 0.728 80 K HN 0.351 nan 8.250 nan 0.000 0.448 81 D N 0.587 120.995 120.400 0.014 0.000 2.396 81 D HA 0.066 4.705 4.640 -0.003 0.000 0.225 81 D C -1.869 174.361 176.300 -0.118 0.000 1.121 81 D CA -2.603 51.377 54.000 -0.033 0.000 0.853 81 D CB 1.368 42.143 40.800 -0.041 0.000 1.043 81 D HN -0.098 nan 8.370 nan 0.000 0.500 82 P HA -0.141 nan 4.420 nan 0.000 0.225 82 P C 1.029 178.213 177.300 -0.194 0.000 1.148 82 P CA 0.678 63.619 63.100 -0.265 0.000 0.779 82 P CB 0.099 31.357 31.700 -0.737 0.000 0.780 83 S N -1.145 114.441 115.700 -0.191 0.000 2.481 83 S HA -0.068 4.401 4.470 -0.003 0.000 0.231 83 S C 1.803 176.326 174.600 -0.128 0.000 0.996 83 S CA 0.512 58.637 58.200 -0.124 0.000 0.942 83 S CB -0.706 62.432 63.200 -0.104 0.000 0.768 83 S HN 0.081 nan 8.310 nan 0.000 0.520 84 Q N 0.731 120.436 119.800 -0.159 0.000 2.425 84 Q HA 0.362 4.700 4.340 -0.003 0.000 0.204 84 Q C 0.350 176.159 176.000 -0.317 0.000 0.933 84 Q CA 0.087 55.778 55.803 -0.186 0.000 0.939 84 Q CB -0.131 28.520 28.738 -0.145 0.000 1.044 84 Q HN 0.659 nan 8.270 nan 0.000 0.513 85 I N 4.035 124.348 120.570 -0.429 0.000 2.471 85 I HA 0.045 4.213 4.170 -0.003 0.000 0.286 85 I C -1.817 173.781 176.117 -0.866 0.000 1.079 85 I CA -1.547 59.245 61.300 -0.846 0.000 1.398 85 I CB 0.665 37.958 38.000 -1.179 0.000 1.403 85 I HN -0.172 nan 8.210 nan 0.000 0.530 86 P HA 0.081 nan 4.420 nan 0.000 0.219 86 P C 0.243 177.310 177.300 -0.388 0.000 1.832 86 P CA -0.272 62.489 63.100 -0.566 0.000 1.014 86 P CB -0.232 31.192 31.700 -0.460 0.000 1.939 87 W N 1.511 122.707 121.300 -0.174 0.000 2.342 87 W HA -0.086 4.572 4.660 -0.003 0.000 0.297 87 W C 2.461 178.978 176.519 -0.003 0.000 1.213 87 W CA 0.978 58.295 57.345 -0.046 0.000 1.251 87 W CB -1.183 28.267 29.460 -0.017 0.000 1.136 87 W HN 0.204 nan 8.180 nan 0.000 0.526 88 G N 0.586 109.500 108.800 0.191 0.000 2.450 88 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.220 88 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.220 88 G C 1.386 176.346 174.900 0.100 0.000 1.130 88 G CA 1.050 46.224 45.100 0.123 0.000 0.760 88 G HN 0.090 nan 8.290 nan 0.000 0.557 89 K N -0.372 120.078 120.400 0.083 0.000 2.362 89 K HA 0.062 4.381 4.320 -0.003 0.000 0.200 89 K C 1.764 178.447 176.600 0.139 0.000 1.046 89 K CA 0.481 56.824 56.287 0.092 0.000 0.952 89 K CB -0.282 32.264 32.500 0.076 0.000 0.753 89 K HN 0.365 nan 8.250 nan 0.000 0.466 90 C N -0.187 119.223 119.300 0.184 0.000 2.974 90 C HA 0.219 4.677 4.460 -0.003 0.000 0.282 90 C C -0.006 175.081 174.990 0.162 0.000 1.292 90 C CA -0.670 58.471 59.018 0.205 0.000 1.710 90 C CB -0.771 27.149 27.740 0.300 0.000 2.036 90 C HN 0.468 nan 8.230 nan 0.000 0.629 91 Q N 0.002 119.882 119.800 0.133 0.000 2.475 91 Q HA -0.147 4.191 4.340 -0.003 0.000 0.280 91 Q C -0.141 175.912 176.000 0.089 0.000 1.234 91 Q CA 0.302 56.162 55.803 0.095 0.000 0.873 91 Q CB -1.818 26.962 28.738 0.070 0.000 1.256 91 Q HN 0.545 nan 8.270 nan 0.000 0.475 92 V N 1.000 120.987 119.914 0.122 0.000 2.529 92 V HA -0.050 4.068 4.120 -0.003 0.000 0.292 92 V C 1.336 177.428 176.094 -0.004 0.000 1.028 92 V CA 0.590 62.929 62.300 0.065 0.000 1.074 92 V CB 1.070 32.938 31.823 0.075 0.000 0.958 92 V HN 0.332 nan 8.190 nan 0.000 0.481 93 D N 3.225 123.605 120.400 -0.034 0.000 2.149 93 D HA 0.057 4.696 4.640 -0.003 0.000 0.206 93 D C 0.310 176.555 176.300 -0.092 0.000 0.967 93 D CA 1.098 55.070 54.000 -0.047 0.000 0.848 93 D CB 0.498 41.273 40.800 -0.042 0.000 0.998 93 D HN 0.382 nan 8.370 nan 0.000 0.474 94 V N 1.213 121.045 119.914 -0.137 0.000 2.709 94 V HA 0.291 4.409 4.120 -0.003 0.000 0.308 94 V C -0.251 175.656 176.094 -0.312 0.000 1.062 94 V CA -0.865 61.324 62.300 -0.186 0.000 0.901 94 V CB 2.920 34.657 31.823 -0.143 0.000 1.003 94 V HN -0.243 nan 8.190 nan 0.000 0.425 95 V N 3.110 122.769 119.914 -0.425 0.000 2.370 95 V HA 0.229 4.347 4.120 -0.003 0.000 0.279 95 V C 0.298 176.174 176.094 -0.362 0.000 1.029 95 V CA -0.483 61.428 62.300 -0.649 0.000 0.870 95 V CB 1.434 32.606 31.823 -1.085 0.000 0.984 95 V HN 1.064 nan 8.190 nan 0.000 0.451 96 C N 5.790 124.941 119.300 -0.248 0.000 2.383 96 C HA 0.360 4.818 4.460 -0.003 0.000 0.350 96 C C 0.677 175.653 174.990 -0.023 0.000 1.173 96 C CA -0.584 58.386 59.018 -0.080 0.000 1.645 96 C CB -0.856 26.885 27.740 0.002 0.000 2.221 96 C HN 0.926 nan 8.230 nan 0.000 0.528 97 E N 3.663 123.876 120.200 0.022 0.000 1.893 97 E HA 0.210 4.559 4.350 -0.003 0.000 0.269 97 E C 0.439 177.164 176.600 0.209 0.000 1.129 97 E CA 0.058 56.551 56.400 0.155 0.000 0.904 97 E CB 0.019 29.854 29.700 0.225 0.000 1.077 97 E HN 0.756 nan 8.360 nan 0.000 0.407 98 S N 1.539 117.374 115.700 0.225 0.000 2.499 98 S HA 0.096 4.565 4.470 -0.003 0.000 0.238 98 S C 0.851 175.573 174.600 0.204 0.000 1.205 98 S CA -0.040 58.283 58.200 0.204 0.000 1.203 98 S CB 0.042 63.361 63.200 0.197 0.000 0.954 98 S HN 0.409 nan 8.310 nan 0.000 0.484 99 T N -2.904 111.783 114.554 0.221 0.000 3.034 99 T HA 0.477 4.825 4.350 -0.003 0.000 0.248 99 T C 1.732 176.465 174.700 0.055 0.000 1.040 99 T CA 0.847 63.051 62.100 0.174 0.000 1.107 99 T CB -0.377 68.639 68.868 0.247 0.000 0.932 99 T HN 1.382 nan 8.240 nan 0.000 0.474 100 G N 0.882 109.710 108.800 0.046 0.000 2.175 100 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.244 100 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.244 100 G C 0.714 175.557 174.900 -0.094 0.000 0.982 100 G CA 0.473 45.567 45.100 -0.010 0.000 0.641 100 G HN 1.611 nan 8.290 nan 0.000 0.527 101 V N -3.654 116.118 119.914 -0.236 0.000 3.252 101 V HA 0.742 4.861 4.120 -0.003 0.000 0.320 101 V C 0.270 175.956 176.094 -0.681 0.000 1.459 101 V CA -0.167 61.858 62.300 -0.459 0.000 1.095 101 V CB -0.397 31.076 31.823 -0.584 0.000 0.997 101 V HN 0.395 nan 8.190 nan 0.000 0.469 102 F N 1.089 121.092 119.950 0.089 0.000 2.577 102 F HA 0.580 5.105 4.527 -0.003 0.000 0.342 102 F C 0.259 176.109 175.800 0.083 0.000 1.479 102 F CA -0.920 57.130 58.000 0.083 0.000 1.110 102 F CB 0.993 40.057 39.000 0.106 0.000 1.306 102 F HN -0.006 nan 8.300 nan 0.000 0.554 103 L N 0.978 122.300 121.223 0.166 0.000 3.035 103 L HA 0.370 4.708 4.340 -0.003 0.000 0.232 103 L C -0.019 176.913 176.870 0.103 0.000 1.341 103 L CA 0.297 55.210 54.840 0.122 0.000 1.177 103 L CB -0.178 41.922 42.059 0.069 0.000 1.555 103 L HN 0.189 nan 8.230 nan 0.000 0.473 104 T N -1.186 113.444 114.554 0.127 0.000 2.956 104 T HA 0.118 4.467 4.350 -0.003 0.000 0.312 104 T C 0.731 175.488 174.700 0.095 0.000 1.151 104 T CA -0.688 61.469 62.100 0.095 0.000 1.024 104 T CB 3.068 71.989 68.868 0.088 0.000 1.140 104 T HN 0.161 nan 8.240 nan 0.000 0.473 105 K N 1.437 121.880 120.400 0.072 0.000 2.020 105 K HA -0.219 4.099 4.320 -0.003 0.000 0.212 105 K C 1.851 178.485 176.600 0.056 0.000 1.050 105 K CA 2.187 58.513 56.287 0.065 0.000 0.929 105 K CB -0.049 32.482 32.500 0.051 0.000 0.714 105 K HN 0.579 nan 8.250 nan 0.000 0.443 106 E N 0.842 121.071 120.200 0.048 0.000 2.097 106 E HA -0.178 4.170 4.350 -0.003 0.000 0.196 106 E C 2.025 178.642 176.600 0.029 0.000 1.000 106 E CA 1.503 57.925 56.400 0.036 0.000 0.804 106 E CB -0.221 29.501 29.700 0.037 0.000 0.740 106 E HN 0.392 nan 8.360 nan 0.000 0.454 107 L N -0.537 120.723 121.223 0.062 0.000 2.023 107 L HA -0.018 4.321 4.340 -0.003 0.000 0.205 107 L C 2.518 179.360 176.870 -0.047 0.000 1.073 107 L CA 0.984 55.861 54.840 0.063 0.000 0.745 107 L CB -0.608 41.599 42.059 0.247 0.000 0.900 107 L HN 0.218 nan 8.230 nan 0.000 0.435 108 A N 0.186 123.035 122.820 0.048 0.000 1.978 108 A HA -0.234 4.084 4.320 -0.003 0.000 0.220 108 A C 2.435 180.023 177.584 0.006 0.000 1.170 108 A CA 1.966 54.037 52.037 0.058 0.000 0.636 108 A CB -0.750 18.350 19.000 0.167 0.000 0.810 108 A HN 0.550 nan 8.150 nan 0.000 0.448 109 S N 0.532 116.236 115.700 0.006 0.000 2.500 109 S HA -0.129 4.340 4.470 -0.003 0.000 0.239 109 S C 1.814 176.401 174.600 -0.022 0.000 0.989 109 S CA 1.407 59.615 58.200 0.015 0.000 0.951 109 S CB -0.845 62.367 63.200 0.020 0.000 0.759 109 S HN 0.860 nan 8.310 nan 0.000 0.523 110 S N 1.167 116.795 115.700 -0.120 0.000 2.447 110 S HA -0.121 4.348 4.470 -0.003 0.000 0.233 110 S C 1.638 176.180 174.600 -0.097 0.000 1.006 110 S CA 0.742 58.851 58.200 -0.152 0.000 0.957 110 S CB -0.888 62.154 63.200 -0.264 0.000 0.773 110 S HN 0.664 nan 8.310 nan 0.000 0.507 111 H N 1.899 120.992 119.070 0.038 0.000 2.421 111 H HA 0.128 4.683 4.556 -0.003 0.000 0.298 111 H C 2.034 177.438 175.328 0.126 0.000 1.087 111 H CA 1.346 57.483 56.048 0.148 0.000 1.330 111 H CB -0.397 29.383 29.762 0.030 0.000 1.388 111 H HN 0.416 nan 8.280 nan 0.000 0.526 112 L N 0.374 121.695 121.223 0.163 0.000 2.141 112 L HA -0.139 4.200 4.340 -0.003 0.000 0.209 112 L C 2.330 179.253 176.870 0.088 0.000 1.094 112 L CA 1.033 55.936 54.840 0.104 0.000 0.763 112 L CB -0.259 41.839 42.059 0.065 0.000 0.908 112 L HN 0.138 nan 8.230 nan 0.000 0.437 113 K N 0.291 120.732 120.400 0.068 0.000 2.148 113 K HA -0.059 4.259 4.320 -0.003 0.000 0.204 113 K C 2.127 178.756 176.600 0.049 0.000 1.050 113 K CA 1.093 57.403 56.287 0.039 0.000 0.942 113 K CB -0.340 32.162 32.500 0.005 0.000 0.724 113 K HN 0.363 nan 8.250 nan 0.000 0.446 114 G N -0.092 108.770 108.800 0.103 0.000 2.484 114 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.218 114 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.218 114 G C 0.970 175.948 174.900 0.130 0.000 1.130 114 G CA 0.879 46.037 45.100 0.096 0.000 0.784 114 G HN 0.455 nan 8.290 nan 0.000 0.543 115 G N -1.466 107.433 108.800 0.164 0.000 2.367 115 G HA2 0.219 4.177 3.960 -0.003 0.000 0.181 115 G HA3 0.219 4.177 3.960 -0.003 0.000 0.181 115 G C 0.549 175.529 174.900 0.134 0.000 1.000 115 G CA 0.217 45.394 45.100 0.129 0.000 0.693 115 G HN 1.236 nan 8.290 nan 0.000 0.480 116 A N 0.865 123.786 122.820 0.168 0.000 2.561 116 A HA 0.517 4.836 4.320 -0.003 0.000 0.234 116 A C 1.570 179.162 177.584 0.013 0.000 1.055 116 A CA 1.201 53.252 52.037 0.023 0.000 0.756 116 A CB 0.422 19.308 19.000 -0.191 0.000 0.986 116 A HN 0.229 nan 8.150 nan 0.000 0.505 117 K N 1.326 121.720 120.400 -0.011 0.000 2.098 117 K HA 0.056 4.374 4.320 -0.003 0.000 0.203 117 K C 0.303 176.905 176.600 0.004 0.000 1.051 117 K CA 1.344 57.634 56.287 0.005 0.000 0.957 117 K CB -0.147 32.355 32.500 0.003 0.000 0.738 117 K HN 0.748 nan 8.250 nan 0.000 0.447 118 K N 0.090 120.473 120.400 -0.029 0.000 2.495 118 K HA 0.532 4.851 4.320 -0.003 0.000 0.268 118 K C -1.198 175.362 176.600 -0.065 0.000 1.008 118 K CA -0.816 55.464 56.287 -0.013 0.000 0.882 118 K CB 2.836 35.342 32.500 0.008 0.000 1.443 118 K HN -0.298 nan 8.250 nan 0.000 0.447 119 V N 1.857 121.757 119.914 -0.022 0.000 2.760 119 V HA 0.477 4.595 4.120 -0.003 0.000 0.309 119 V C -0.966 175.129 176.094 0.001 0.000 1.077 119 V CA -0.802 61.472 62.300 -0.043 0.000 0.910 119 V CB 1.935 33.782 31.823 0.040 0.000 1.008 119 V HN 0.601 nan 8.190 nan 0.000 0.424 120 I N 4.344 124.899 120.570 -0.025 0.000 2.382 120 I HA 0.431 4.599 4.170 -0.003 0.000 0.286 120 I C -0.089 176.063 176.117 0.058 0.000 1.002 120 I CA -0.389 60.921 61.300 0.016 0.000 1.135 120 I CB 1.744 39.728 38.000 -0.027 0.000 1.288 120 I HN 0.483 nan 8.210 nan 0.000 0.448 121 M N 4.861 124.522 119.600 0.101 0.000 2.227 121 M HA 0.067 4.545 4.480 -0.003 0.000 0.349 121 M C 1.074 177.468 176.300 0.157 0.000 1.443 121 M CA -0.010 55.371 55.300 0.135 0.000 1.110 121 M CB 0.794 33.473 32.600 0.132 0.000 1.773 121 M HN 0.666 nan 8.290 nan 0.000 0.463 122 S N 2.038 117.852 115.700 0.189 0.000 2.859 122 S HA 0.508 4.976 4.470 -0.003 0.000 0.245 122 S C 0.145 174.913 174.600 0.280 0.000 1.008 122 S CA -0.077 58.304 58.200 0.303 0.000 1.089 122 S CB -0.457 62.916 63.200 0.289 0.000 0.798 122 S HN 0.770 nan 8.310 nan 0.000 0.477 123 A N 0.973 123.911 122.820 0.196 0.000 2.586 123 A HA 0.715 5.034 4.320 -0.003 0.000 0.291 123 A C -3.261 174.373 177.584 0.083 0.000 1.062 123 A CA -1.575 50.514 52.037 0.088 0.000 0.666 123 A CB 0.256 19.280 19.000 0.039 0.000 1.281 123 A HN 0.235 nan 8.150 nan 0.000 0.421 124 P HA 0.285 nan 4.420 nan 0.000 0.268 124 P C -2.543 174.775 177.300 0.030 0.000 1.204 124 P CA -0.474 62.643 63.100 0.029 0.000 0.768 124 P CB -0.315 31.387 31.700 0.003 0.000 0.842 125 P HA 0.211 nan 4.420 nan 0.000 0.274 125 P C 0.258 177.570 177.300 0.021 0.000 1.246 125 P CA -0.249 62.872 63.100 0.035 0.000 0.795 125 P CB 1.222 32.942 31.700 0.033 0.000 1.006 126 K N -0.052 120.363 120.400 0.025 0.000 2.393 126 K HA 0.038 4.357 4.320 -0.003 0.000 0.193 126 K C 0.702 177.310 176.600 0.013 0.000 1.026 126 K CA 0.458 56.753 56.287 0.015 0.000 1.064 126 K CB 0.148 32.657 32.500 0.017 0.000 0.833 126 K HN 0.599 nan 8.250 nan 0.000 0.521 127 D N -1.346 119.065 120.400 0.019 0.000 2.855 127 D HA -0.004 4.635 4.640 -0.003 0.000 0.231 127 D C 0.371 176.676 176.300 0.009 0.000 1.225 127 D CA -0.414 53.595 54.000 0.015 0.000 1.074 127 D CB -0.250 40.564 40.800 0.025 0.000 1.235 127 D HN -0.333 nan 8.370 nan 0.000 0.635 128 D N -0.930 119.475 120.400 0.009 0.000 2.349 128 D HA 0.076 4.715 4.640 -0.003 0.000 0.224 128 D C -0.148 176.150 176.300 -0.003 0.000 1.029 128 D CA 0.273 54.274 54.000 0.001 0.000 0.879 128 D CB -0.242 40.560 40.800 0.003 0.000 0.906 128 D HN 0.285 nan 8.370 nan 0.000 0.528 129 T N 2.701 117.260 114.554 0.009 0.000 2.923 129 T HA 0.048 4.396 4.350 -0.003 0.000 0.304 129 T C -2.373 172.311 174.700 -0.026 0.000 1.044 129 T CA -0.625 61.483 62.100 0.014 0.000 1.141 129 T CB 0.841 69.732 68.868 0.040 0.000 1.023 129 T HN 0.091 nan 8.240 nan 0.000 0.533 130 P HA 0.256 nan 4.420 nan 0.000 0.271 130 P C -0.415 176.703 177.300 -0.304 0.000 1.220 130 P CA -0.099 62.887 63.100 -0.190 0.000 0.768 130 P CB 0.266 31.889 31.700 -0.127 0.000 0.848 131 I N 3.778 124.100 120.570 -0.414 0.000 2.437 131 I HA 0.355 4.523 4.170 -0.003 0.000 0.298 131 I C -0.396 175.392 176.117 -0.549 0.000 0.984 131 I CA -0.617 60.499 61.300 -0.308 0.000 1.214 131 I CB 0.878 38.790 38.000 -0.146 0.000 1.365 131 I HN 0.279 nan 8.210 nan 0.000 0.469 132 Y N 4.035 124.360 120.300 0.043 0.000 2.361 132 Y HA 0.433 4.981 4.550 -0.003 0.000 0.328 132 Y C -0.494 175.400 175.900 -0.011 0.000 1.044 132 Y CA -0.873 57.245 58.100 0.029 0.000 1.085 132 Y CB 1.929 40.413 38.460 0.040 0.000 1.194 132 Y HN 0.115 nan 8.280 nan 0.000 0.438 133 V N 5.182 125.180 119.914 0.141 0.000 2.370 133 V HA 0.320 4.439 4.120 -0.003 0.000 0.283 133 V C 0.120 176.209 176.094 -0.009 0.000 1.023 133 V CA -0.968 61.355 62.300 0.040 0.000 0.857 133 V CB 1.101 32.939 31.823 0.025 0.000 0.985 133 V HN 0.665 nan 8.190 nan 0.000 0.443 134 M N 3.563 123.080 119.600 -0.139 0.000 2.252 134 M HA 0.257 4.735 4.480 -0.003 0.000 0.348 134 M C 1.432 177.577 176.300 -0.259 0.000 1.334 134 M CA 1.187 56.272 55.300 -0.357 0.000 1.071 134 M CB -0.347 32.000 32.600 -0.421 0.000 1.763 134 M HN 1.060 nan 8.290 nan 0.000 0.452 135 G N 2.663 111.292 108.800 -0.285 0.000 2.241 135 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.244 135 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.244 135 G C 0.589 175.532 174.900 0.072 0.000 0.998 135 G CA 0.381 45.447 45.100 -0.056 0.000 0.621 135 G HN 0.561 nan 8.290 nan 0.000 0.519 136 I N 1.018 121.641 120.570 0.088 0.000 3.345 136 I HA 0.265 4.434 4.170 -0.003 0.000 0.258 136 I C 1.675 177.867 176.117 0.125 0.000 1.134 136 I CA 1.557 62.908 61.300 0.085 0.000 1.457 136 I CB -0.015 38.013 38.000 0.047 0.000 1.425 136 I HN 0.418 nan 8.210 nan 0.000 0.461 137 N N -0.607 118.192 118.700 0.164 0.000 2.167 137 N HA -0.026 4.713 4.740 -0.003 0.000 0.234 137 N C 1.175 176.811 175.510 0.210 0.000 1.312 137 N CA 0.137 53.297 53.050 0.183 0.000 0.861 137 N CB -0.740 37.858 38.487 0.186 0.000 1.217 137 N HN 0.504 nan 8.380 nan 0.000 0.504 138 H N -0.608 118.431 119.070 -0.051 0.000 2.421 138 H HA 0.048 4.603 4.556 -0.002 0.000 0.298 138 H C 1.190 176.319 175.328 -0.331 0.000 1.087 138 H CA 1.418 57.285 56.048 -0.302 0.000 1.330 138 H CB -0.441 28.976 29.762 -0.574 0.000 1.388 138 H HN 0.166 nan 8.280 nan 0.000 0.526 139 H N 0.946 119.591 119.070 -0.709 0.000 2.489 139 H HA -0.080 4.475 4.556 -0.002 0.000 0.293 139 H C 1.797 177.065 175.328 -0.099 0.000 1.066 139 H CA 1.441 57.243 56.048 -0.410 0.000 1.305 139 H CB 0.072 29.617 29.762 -0.362 0.000 1.386 139 H HN 0.676 nan 8.280 nan 0.000 0.551 140 Q N -0.130 119.710 119.800 0.066 0.000 2.291 140 Q HA -0.118 4.221 4.340 -0.003 0.000 0.205 140 Q C 0.317 176.368 176.000 0.084 0.000 0.970 140 Q CA 0.104 55.977 55.803 0.116 0.000 0.876 140 Q CB -0.126 28.738 28.738 0.211 0.000 0.935 140 Q HN 0.393 nan 8.270 nan 0.000 0.455 141 Y N 2.159 122.323 120.300 -0.226 0.000 2.904 141 Y HA -0.116 4.433 4.550 -0.002 0.000 0.336 141 Y C -0.304 175.543 175.900 -0.090 0.000 1.263 141 Y CA 0.169 58.071 58.100 -0.329 0.000 1.547 141 Y CB 0.362 38.495 38.460 -0.545 0.000 1.272 141 Y HN -0.082 nan 8.280 nan 0.000 0.596 142 D N 3.456 123.322 120.400 -0.889 0.000 2.256 142 D HA 0.125 4.763 4.640 -0.003 0.000 0.246 142 D C 0.758 176.469 176.300 -0.981 0.000 1.042 142 D CA -0.283 53.310 54.000 -0.679 0.000 0.841 142 D CB 1.941 42.545 40.800 -0.327 0.000 1.223 142 D HN 0.660 nan 8.370 nan 0.000 0.470 143 T N 1.985 116.289 114.554 -0.416 0.000 2.996 143 T HA -0.135 4.213 4.350 -0.003 0.000 0.271 143 T C 1.443 176.080 174.700 -0.105 0.000 1.126 143 T CA 1.189 63.215 62.100 -0.122 0.000 1.103 143 T CB -0.152 68.712 68.868 -0.006 0.000 0.870 143 T HN 0.231 nan 8.240 nan 0.000 0.528 144 K N 0.540 120.841 120.400 -0.165 0.000 2.418 144 K HA 0.098 4.417 4.320 -0.003 0.000 0.195 144 K C 0.393 176.951 176.600 -0.070 0.000 1.035 144 K CA 0.262 56.496 56.287 -0.088 0.000 1.003 144 K CB 0.142 32.596 32.500 -0.076 0.000 0.793 144 K HN 0.560 nan 8.250 nan 0.000 0.494 145 Q N 1.326 121.040 119.800 -0.142 0.000 2.361 145 Q HA 0.142 4.480 4.340 -0.003 0.000 0.250 145 Q C 0.835 176.925 176.000 0.151 0.000 1.023 145 Q CA -0.191 55.607 55.803 -0.008 0.000 0.915 145 Q CB 0.963 29.691 28.738 -0.017 0.000 1.238 145 Q HN 0.141 nan 8.270 nan 0.000 0.451 146 L N 2.148 123.441 121.223 0.117 0.000 2.307 146 L HA 0.175 4.514 4.340 -0.003 0.000 0.211 146 L C 0.536 177.482 176.870 0.128 0.000 1.099 146 L CA 0.686 55.598 54.840 0.119 0.000 0.816 146 L CB 0.245 42.347 42.059 0.071 0.000 0.952 146 L HN 0.549 nan 8.230 nan 0.000 0.455 147 I N 1.060 121.712 120.570 0.138 0.000 2.439 147 I HA 0.324 4.492 4.170 -0.003 0.000 0.285 147 I C -0.483 175.733 176.117 0.166 0.000 1.021 147 I CA -0.623 60.755 61.300 0.129 0.000 1.091 147 I CB 1.942 40.004 38.000 0.104 0.000 1.242 147 I HN -0.230 nan 8.210 nan 0.000 0.439 148 V N 2.035 122.054 119.914 0.175 0.000 3.158 148 V HA 0.771 4.890 4.120 -0.003 0.000 0.311 148 V C -0.547 175.633 176.094 0.144 0.000 1.181 148 V CA -0.640 61.786 62.300 0.210 0.000 1.054 148 V CB 2.000 34.052 31.823 0.381 0.000 1.085 148 V HN 0.653 nan 8.190 nan 0.000 0.446 149 S N 0.097 115.872 115.700 0.125 0.000 2.513 149 S HA 0.505 4.973 4.470 -0.003 0.000 0.299 149 S C -0.036 174.628 174.600 0.107 0.000 1.087 149 S CA -0.360 57.900 58.200 0.101 0.000 1.012 149 S CB 1.478 64.719 63.200 0.068 0.000 1.044 149 S HN 1.015 nan 8.310 nan 0.000 0.485 150 N N 2.632 121.400 118.700 0.114 0.000 2.251 150 N HA 0.472 5.210 4.740 -0.003 0.000 0.217 150 N C 0.439 176.057 175.510 0.180 0.000 1.124 150 N CA 0.739 53.837 53.050 0.081 0.000 0.843 150 N CB 0.027 38.470 38.487 -0.074 0.000 1.024 150 N HN 1.021 nan 8.380 nan 0.000 0.501 151 A N -0.681 122.241 122.820 0.170 0.000 6.086 151 A HA -0.163 4.155 4.320 -0.003 0.000 0.252 151 A C 0.210 177.917 177.584 0.205 0.000 2.197 151 A CA 0.547 52.672 52.037 0.147 0.000 0.706 151 A CB -2.073 16.986 19.000 0.099 0.000 1.023 151 A HN 0.819 nan 8.150 nan 0.000 0.358 152 S N -1.253 114.506 115.700 0.100 0.000 2.681 152 S HA 0.521 4.990 4.470 -0.003 0.000 0.299 152 S C 1.462 176.058 174.600 -0.007 0.000 1.113 152 S CA 0.227 58.399 58.200 -0.046 0.000 1.013 152 S CB 0.962 64.131 63.200 -0.052 0.000 1.076 152 S HN 2.419 nan 8.310 nan 0.000 0.534 153 C N 0.589 119.785 119.300 -0.175 0.000 2.398 153 C HA -0.094 4.364 4.460 -0.003 0.000 0.276 153 C C 2.532 177.482 174.990 -0.066 0.000 1.222 153 C CA 1.522 60.586 59.018 0.076 0.000 1.746 153 C CB -2.385 25.497 27.740 0.237 0.000 2.039 153 C HN 0.913 nan 8.230 nan 0.000 0.470 154 T N 1.046 115.580 114.554 -0.033 0.000 2.759 154 T HA -0.138 4.210 4.350 -0.003 0.000 0.269 154 T C 1.818 176.389 174.700 -0.216 0.000 1.042 154 T CA 2.392 64.365 62.100 -0.212 0.000 1.140 154 T CB -0.669 68.229 68.868 0.050 0.000 0.864 154 T HN 0.742 nan 8.240 nan 0.000 0.455 155 T N 2.156 116.655 114.554 -0.092 0.000 2.904 155 T HA -0.024 4.324 4.350 -0.003 0.000 0.267 155 T C 1.912 176.573 174.700 -0.065 0.000 1.059 155 T CA 0.644 62.708 62.100 -0.061 0.000 1.137 155 T CB -0.260 68.600 68.868 -0.014 0.000 0.879 155 T HN 0.433 nan 8.240 nan 0.000 0.467 156 N N 0.405 119.079 118.700 -0.043 0.000 2.381 156 N HA -0.074 4.665 4.740 -0.003 0.000 0.182 156 N C 2.034 177.477 175.510 -0.111 0.000 1.025 156 N CA 0.692 53.722 53.050 -0.032 0.000 0.888 156 N CB -0.156 38.368 38.487 0.061 0.000 0.965 156 N HN 0.390 nan 8.380 nan 0.000 0.438 157 C N 0.133 119.276 119.300 -0.262 0.000 2.538 157 C HA 0.129 4.587 4.460 -0.003 0.000 0.281 157 C C 2.538 177.421 174.990 -0.179 0.000 1.320 157 C CA -0.004 58.822 59.018 -0.320 0.000 1.714 157 C CB -0.943 26.295 27.740 -0.836 0.000 2.095 157 C HN 0.316 nan 8.230 nan 0.000 0.497 158 L N 1.916 123.039 121.223 -0.165 0.000 2.131 158 L HA 0.278 4.616 4.340 -0.003 0.000 0.206 158 L C 2.606 179.444 176.870 -0.054 0.000 1.087 158 L CA 2.202 56.990 54.840 -0.088 0.000 0.767 158 L CB -0.985 41.030 42.059 -0.074 0.000 0.917 158 L HN 0.359 nan 8.230 nan 0.000 0.441 159 A N 0.588 123.378 122.820 -0.051 0.000 1.859 159 A HA -0.138 4.181 4.320 -0.003 0.000 0.217 159 A C 0.075 177.646 177.584 -0.023 0.000 1.198 159 A CA 2.156 54.176 52.037 -0.029 0.000 0.629 159 A CB -2.156 16.832 19.000 -0.020 0.000 0.830 159 A HN 0.428 nan 8.150 nan 0.000 0.446 160 P HA -0.148 nan 4.420 nan 0.000 0.215 160 P C 1.663 178.950 177.300 -0.022 0.000 1.153 160 P CA 0.978 64.067 63.100 -0.018 0.000 0.853 160 P CB -0.101 31.590 31.700 -0.014 0.000 0.788 161 L N -0.128 121.082 121.223 -0.022 0.000 1.994 161 L HA -0.128 4.211 4.340 -0.003 0.000 0.208 161 L C 2.334 179.180 176.870 -0.040 0.000 1.071 161 L CA 2.282 57.102 54.840 -0.033 0.000 0.745 161 L CB -1.602 40.453 42.059 -0.006 0.000 0.892 161 L HN -0.106 nan 8.230 nan 0.000 0.431 162 A N -0.569 122.235 122.820 -0.027 0.000 1.908 162 A HA -0.307 4.012 4.320 -0.003 0.000 0.218 162 A C 2.431 180.006 177.584 -0.015 0.000 1.181 162 A CA 2.162 54.187 52.037 -0.020 0.000 0.627 162 A CB -0.721 18.271 19.000 -0.014 0.000 0.818 162 A HN 0.551 nan 8.150 nan 0.000 0.445 163 K N -0.332 120.059 120.400 -0.016 0.000 2.020 163 K HA -0.146 4.172 4.320 -0.003 0.000 0.212 163 K C 1.806 178.393 176.600 -0.023 0.000 1.050 163 K CA 2.012 58.291 56.287 -0.014 0.000 0.929 163 K CB -0.397 32.097 32.500 -0.009 0.000 0.714 163 K HN 0.201 nan 8.250 nan 0.000 0.443 164 V N 1.682 121.576 119.914 -0.034 0.000 2.295 164 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 164 V C 2.437 178.515 176.094 -0.026 0.000 1.049 164 V CA 1.510 63.781 62.300 -0.048 0.000 1.024 164 V CB -0.416 31.365 31.823 -0.070 0.000 0.648 164 V HN 0.362 nan 8.190 nan 0.000 0.447 165 I N 0.835 121.401 120.570 -0.008 0.000 2.163 165 I HA -0.227 3.942 4.170 -0.003 0.000 0.243 165 I C 2.370 178.550 176.117 0.106 0.000 1.085 165 I CA 2.009 63.354 61.300 0.074 0.000 1.347 165 I CB -1.604 36.382 38.000 -0.025 0.000 1.044 165 I HN 0.439 nan 8.210 nan 0.000 0.408 166 N N 1.235 119.955 118.700 0.034 0.000 2.171 166 N HA -0.178 4.561 4.740 -0.003 0.000 0.184 166 N C 1.373 176.880 175.510 -0.005 0.000 1.021 166 N CA 1.475 54.541 53.050 0.028 0.000 0.854 166 N CB -0.122 38.373 38.487 0.013 0.000 0.994 166 N HN 0.177 nan 8.380 nan 0.000 0.426 167 D N -0.411 119.969 120.400 -0.033 0.000 2.158 167 D HA -0.145 4.494 4.640 -0.003 0.000 0.197 167 D C 1.843 178.068 176.300 -0.124 0.000 0.995 167 D CA 0.838 54.798 54.000 -0.066 0.000 0.846 167 D CB 0.041 40.800 40.800 -0.068 0.000 0.941 167 D HN 0.183 nan 8.370 nan 0.000 0.456 168 R N -0.935 119.447 120.500 -0.198 0.000 2.087 168 R HA 0.115 4.454 4.340 -0.003 0.000 0.213 168 R C 1.778 177.771 176.300 -0.512 0.000 1.137 168 R CA 0.542 56.375 56.100 -0.444 0.000 1.022 168 R CB -0.244 29.624 30.300 -0.720 0.000 0.920 168 R HN 0.223 nan 8.270 nan 0.000 0.451 169 F N -0.565 119.340 119.950 -0.074 0.000 2.622 169 F HA 0.368 4.893 4.527 -0.003 0.000 0.288 169 F C 0.862 176.645 175.800 -0.029 0.000 1.120 169 F CA 0.546 58.510 58.000 -0.060 0.000 1.423 169 F CB 0.157 39.095 39.000 -0.104 0.000 1.127 169 F HN 0.204 nan 8.300 nan 0.000 0.588 170 G N 2.170 111.048 108.800 0.130 0.000 3.421 170 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.656 170 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.656 170 G C -0.565 174.391 174.900 0.093 0.000 1.007 170 G CA -0.846 44.304 45.100 0.082 0.000 0.811 170 G HN 0.204 nan 8.290 nan 0.000 0.433 171 I N 3.079 123.689 120.570 0.068 0.000 2.363 171 I HA 0.086 4.255 4.170 -0.003 0.000 0.292 171 I C 1.887 178.043 176.117 0.064 0.000 1.075 171 I CA -0.613 60.725 61.300 0.063 0.000 1.333 171 I CB 1.097 39.121 38.000 0.041 0.000 1.415 171 I HN 0.334 nan 8.210 nan 0.000 0.502 172 V N 5.903 125.866 119.914 0.081 0.000 2.323 172 V HA -0.114 4.004 4.120 -0.003 0.000 0.244 172 V C 0.793 176.929 176.094 0.071 0.000 1.041 172 V CA 1.493 63.838 62.300 0.076 0.000 1.025 172 V CB -0.629 31.248 31.823 0.090 0.000 0.656 172 V HN 0.921 nan 8.190 nan 0.000 0.451 173 E N -1.286 118.966 120.200 0.087 0.000 2.401 173 E HA 0.593 4.941 4.350 -0.003 0.000 0.280 173 E C -0.689 175.961 176.600 0.082 0.000 1.039 173 E CA -0.523 55.923 56.400 0.078 0.000 0.814 173 E CB 2.004 31.755 29.700 0.084 0.000 1.275 173 E HN 0.157 nan 8.360 nan 0.000 0.448 174 G N 1.051 109.887 108.800 0.059 0.000 2.733 174 G HA2 0.586 4.544 3.960 -0.003 0.000 0.297 174 G HA3 0.586 4.544 3.960 -0.003 0.000 0.297 174 G C -1.571 173.350 174.900 0.035 0.000 1.422 174 G CA -0.769 44.355 45.100 0.041 0.000 0.942 174 G HN 0.355 nan 8.290 nan 0.000 0.510 175 L N 1.626 122.865 121.223 0.027 0.000 2.408 175 L HA 0.665 5.003 4.340 -0.003 0.000 0.268 175 L C -0.161 176.717 176.870 0.014 0.000 0.986 175 L CA -0.784 54.072 54.840 0.026 0.000 0.820 175 L CB 2.560 44.646 42.059 0.045 0.000 1.303 175 L HN 0.504 nan 8.230 nan 0.000 0.411 176 M N 1.525 121.134 119.600 0.014 0.000 2.598 176 M HA 0.576 5.055 4.480 -0.003 0.000 0.317 176 M C -1.281 175.039 176.300 0.033 0.000 1.179 176 M CA -0.153 55.156 55.300 0.015 0.000 0.936 176 M CB 2.282 34.885 32.600 0.006 0.000 1.713 176 M HN 0.516 nan 8.290 nan 0.000 0.460 177 T N 1.777 116.361 114.554 0.050 0.000 2.928 177 T HA 0.376 4.724 4.350 -0.003 0.000 0.296 177 T C -1.033 173.727 174.700 0.099 0.000 1.000 177 T CA -0.398 61.761 62.100 0.097 0.000 0.989 177 T CB 1.671 70.640 68.868 0.168 0.000 1.005 177 T HN 0.716 nan 8.240 nan 0.000 0.442 178 T N 2.412 117.040 114.554 0.123 0.000 2.823 178 T HA 0.584 4.933 4.350 -0.003 0.000 0.279 178 T C -0.612 174.207 174.700 0.198 0.000 0.998 178 T CA -0.497 61.696 62.100 0.154 0.000 0.994 178 T CB 0.620 69.620 68.868 0.219 0.000 0.960 178 T HN 0.317 nan 8.240 nan 0.000 0.448 179 V N 7.001 127.001 119.914 0.142 0.000 2.334 179 V HA 0.341 4.459 4.120 -0.003 0.000 0.267 179 V C 0.194 176.349 176.094 0.102 0.000 1.040 179 V CA -0.774 61.615 62.300 0.149 0.000 0.866 179 V CB 0.450 32.316 31.823 0.072 0.000 1.019 179 V HN 0.815 nan 8.190 nan 0.000 0.468 180 H N 3.796 122.909 119.070 0.072 0.000 2.459 180 H HA 0.648 5.203 4.556 -0.003 0.000 0.332 180 H C 0.213 175.556 175.328 0.026 0.000 1.094 180 H CA -0.177 55.889 56.048 0.030 0.000 1.224 180 H CB 1.989 31.779 29.762 0.048 0.000 1.449 180 H HN 0.748 nan 8.280 nan 0.000 0.484 181 A N 3.728 126.476 122.820 -0.121 0.000 2.475 181 A HA 0.107 4.426 4.320 -0.003 0.000 0.239 181 A C 0.449 178.154 177.584 0.202 0.000 1.087 181 A CA -0.096 51.953 52.037 0.019 0.000 0.779 181 A CB 0.040 18.995 19.000 -0.075 0.000 1.036 181 A HN 0.770 nan 8.150 nan 0.000 0.506 182 S N 0.182 115.957 115.700 0.124 0.000 2.560 182 S HA 0.407 4.876 4.470 -0.003 0.000 0.284 182 S C 0.654 175.329 174.600 0.125 0.000 1.327 182 S CA 0.539 58.808 58.200 0.114 0.000 1.055 182 S CB 0.128 63.370 63.200 0.070 0.000 0.868 182 S HN 1.069 nan 8.310 nan 0.000 0.506 183 T N -1.148 113.461 114.554 0.091 0.000 2.916 183 T HA 0.684 5.033 4.350 -0.003 0.000 0.292 183 T C 0.825 175.546 174.700 0.035 0.000 1.055 183 T CA -0.510 61.629 62.100 0.065 0.000 1.009 183 T CB 1.602 70.488 68.868 0.030 0.000 1.118 183 T HN 0.439 nan 8.240 nan 0.000 0.497 184 A N 1.186 124.023 122.820 0.029 0.000 2.178 184 A HA -0.042 4.277 4.320 -0.003 0.000 0.218 184 A C 1.817 179.400 177.584 -0.001 0.000 1.157 184 A CA 1.402 53.448 52.037 0.016 0.000 0.689 184 A CB -1.374 17.636 19.000 0.015 0.000 0.787 184 A HN 1.003 nan 8.150 nan 0.000 0.465 185 N N -1.165 117.531 118.700 -0.007 0.000 2.521 185 N HA -0.021 4.718 4.740 -0.003 0.000 0.188 185 N C 0.679 176.187 175.510 -0.003 0.000 1.146 185 N CA 0.080 53.121 53.050 -0.014 0.000 0.893 185 N CB -0.029 38.443 38.487 -0.026 0.000 0.975 185 N HN 0.614 nan 8.380 nan 0.000 0.451 186 Q N 0.219 120.022 119.800 0.006 0.000 2.185 186 Q HA 0.465 4.804 4.340 -0.003 0.000 0.225 186 Q C -0.662 175.346 176.000 0.013 0.000 0.983 186 Q CA -0.682 55.130 55.803 0.015 0.000 0.950 186 Q CB 1.768 30.521 28.738 0.025 0.000 1.176 186 Q HN 0.196 nan 8.270 nan 0.000 0.510 187 L N 0.336 121.568 121.223 0.016 0.000 2.342 187 L HA 0.306 4.645 4.340 -0.003 0.000 0.271 187 L C 0.848 177.727 176.870 0.015 0.000 1.008 187 L CA -0.550 54.297 54.840 0.012 0.000 0.818 187 L CB 1.713 43.776 42.059 0.007 0.000 1.296 187 L HN 0.505 nan 8.230 nan 0.000 0.427 188 V N 1.956 121.878 119.914 0.013 0.000 2.453 188 V HA -0.083 4.035 4.120 -0.003 0.000 0.247 188 V C 0.517 176.618 176.094 0.011 0.000 1.048 188 V CA 1.076 63.384 62.300 0.014 0.000 1.049 188 V CB 0.340 32.171 31.823 0.013 0.000 0.672 188 V HN 0.614 nan 8.190 nan 0.000 0.457 189 V N -2.969 116.948 119.914 0.006 0.000 2.914 189 V HA 0.582 4.701 4.120 -0.003 0.000 0.314 189 V C -0.873 175.220 176.094 -0.002 0.000 1.084 189 V CA -1.385 60.917 62.300 0.003 0.000 0.963 189 V CB 1.643 33.466 31.823 -0.001 0.000 1.025 189 V HN 0.118 nan 8.190 nan 0.000 0.432 190 D N 2.376 122.774 120.400 -0.004 0.000 2.662 190 D HA 0.439 5.077 4.640 -0.003 0.000 0.233 190 D C 0.447 176.733 176.300 -0.023 0.000 1.129 190 D CA 2.043 56.036 54.000 -0.012 0.000 0.851 190 D CB 0.644 41.434 40.800 -0.017 0.000 1.152 190 D HN 1.231 nan 8.370 nan 0.000 0.507 191 G N 1.801 110.585 108.800 -0.028 0.000 2.645 191 G HA2 0.571 4.530 3.960 -0.003 0.000 0.292 191 G HA3 0.571 4.530 3.960 -0.003 0.000 0.292 191 G C -3.035 171.835 174.900 -0.049 0.000 1.415 191 G CA -1.031 44.047 45.100 -0.037 0.000 0.785 191 G HN 0.252 nan 8.290 nan 0.000 0.483 192 P HA 0.295 nan 4.420 nan 0.000 0.287 192 P C 0.385 177.680 177.300 -0.008 0.000 1.307 192 P CA -0.190 62.877 63.100 -0.054 0.000 0.777 192 P CB 1.225 32.890 31.700 -0.060 0.000 0.883 193 S N 3.209 118.925 115.700 0.027 0.000 2.576 193 S HA 0.184 4.652 4.470 -0.003 0.000 0.272 193 S C 0.182 174.808 174.600 0.044 0.000 1.352 193 S CA -0.717 57.511 58.200 0.047 0.000 1.021 193 S CB -0.088 63.165 63.200 0.088 0.000 0.887 193 S HN 0.301 nan 8.310 nan 0.000 0.542 194 K N 0.945 121.359 120.400 0.024 0.000 2.472 194 K HA 0.455 4.773 4.320 -0.003 0.000 0.280 194 K C 1.245 177.863 176.600 0.029 0.000 1.028 194 K CA 0.268 56.563 56.287 0.013 0.000 1.045 194 K CB -1.178 31.316 32.500 -0.010 0.000 0.902 194 K HN 1.368 nan 8.250 nan 0.000 0.478 195 G N 1.267 110.086 108.800 0.031 0.000 2.184 195 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.264 195 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.264 195 G C 0.913 175.856 174.900 0.072 0.000 0.975 195 G CA 0.440 45.563 45.100 0.038 0.000 0.642 195 G HN 1.681 nan 8.290 nan 0.000 0.536 196 G N -0.453 108.414 108.800 0.111 0.000 2.153 196 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.252 196 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.252 196 G C 0.260 175.313 174.900 0.256 0.000 0.994 196 G CA 1.673 46.906 45.100 0.221 0.000 0.698 196 G HN 1.774 nan 8.290 nan 0.000 0.521 197 K N 0.106 120.591 120.400 0.140 0.000 2.156 197 K HA 0.529 4.847 4.320 -0.003 0.000 0.254 197 K C 0.048 176.691 176.600 0.070 0.000 0.950 197 K CA 0.087 56.403 56.287 0.048 0.000 0.849 197 K CB 1.132 33.634 32.500 0.004 0.000 1.100 197 K HN 0.039 nan 8.250 nan 0.000 0.434 198 D N 3.224 123.615 120.400 -0.015 0.000 2.956 198 D HA -0.138 4.500 4.640 -0.003 0.000 0.240 198 D C -0.006 176.392 176.300 0.163 0.000 1.141 198 D CA 0.344 54.354 54.000 0.015 0.000 0.820 198 D CB -0.669 40.133 40.800 0.004 0.000 0.988 198 D HN 0.653 nan 8.370 nan 0.000 0.417 199 W N 1.417 122.707 121.300 -0.016 0.000 2.325 199 W HA -0.130 4.528 4.660 -0.003 0.000 0.299 199 W C 2.359 178.873 176.519 -0.008 0.000 1.215 199 W CA 1.265 58.604 57.345 -0.011 0.000 1.244 199 W CB -0.803 28.653 29.460 -0.007 0.000 1.140 199 W HN 0.404 nan 8.180 nan 0.000 0.523 200 R N -0.082 120.551 120.500 0.222 0.000 2.115 200 R HA -0.029 4.310 4.340 -0.003 0.000 0.230 200 R C 2.251 178.603 176.300 0.088 0.000 1.111 200 R CA 1.378 57.557 56.100 0.131 0.000 0.976 200 R CB -0.948 29.405 30.300 0.089 0.000 0.870 200 R HN 0.071 nan 8.270 nan 0.000 0.445 201 A N 0.922 123.787 122.820 0.074 0.000 2.125 201 A HA -0.042 4.276 4.320 -0.003 0.000 0.219 201 A C 2.174 179.786 177.584 0.046 0.000 1.156 201 A CA 1.461 53.526 52.037 0.047 0.000 0.671 201 A CB -0.558 18.458 19.000 0.028 0.000 0.794 201 A HN 0.446 nan 8.150 nan 0.000 0.459 202 G N -0.991 107.846 108.800 0.060 0.000 2.712 202 G HA2 0.072 4.030 3.960 -0.003 0.000 0.212 202 G HA3 0.072 4.030 3.960 -0.003 0.000 0.212 202 G C 0.835 175.750 174.900 0.025 0.000 1.142 202 G CA -0.389 44.732 45.100 0.036 0.000 0.789 202 G HN 0.288 nan 8.290 nan 0.000 0.535 203 R N -0.115 120.408 120.500 0.037 0.000 2.615 203 R HA 0.144 4.482 4.340 -0.003 0.000 0.270 203 R C 0.224 176.541 176.300 0.028 0.000 1.081 203 R CA -0.891 55.227 56.100 0.030 0.000 1.154 203 R CB 0.236 30.562 30.300 0.043 0.000 1.063 203 R HN 0.069 nan 8.270 nan 0.000 0.519 204 C N 2.245 121.558 119.300 0.022 0.000 2.271 204 C HA 0.003 4.461 4.460 -0.003 0.000 0.397 204 C C 1.993 177.000 174.990 0.029 0.000 1.533 204 C CA 0.252 59.282 59.018 0.021 0.000 1.433 204 C CB -1.355 26.395 27.740 0.016 0.000 2.511 204 C HN 0.803 nan 8.230 nan 0.000 0.610 205 A N 5.103 127.940 122.820 0.029 0.000 1.969 205 A HA -0.027 4.292 4.320 -0.003 0.000 0.218 205 A C 1.861 179.465 177.584 0.034 0.000 1.169 205 A CA 1.424 53.482 52.037 0.035 0.000 0.635 205 A CB -0.323 18.697 19.000 0.034 0.000 0.810 205 A HN 0.862 nan 8.150 nan 0.000 0.445 206 L N 0.281 121.520 121.223 0.026 0.000 2.217 206 L HA -0.060 4.279 4.340 -0.003 0.000 0.211 206 L C 2.350 179.233 176.870 0.021 0.000 1.107 206 L CA 1.984 56.838 54.840 0.022 0.000 0.783 206 L CB -0.201 41.868 42.059 0.016 0.000 0.919 206 L HN 0.511 nan 8.230 nan 0.000 0.442 207 S N -3.094 112.620 115.700 0.022 0.000 2.603 207 S HA 0.278 4.746 4.470 -0.003 0.000 0.232 207 S C 0.501 175.116 174.600 0.026 0.000 1.016 207 S CA -0.602 57.610 58.200 0.020 0.000 0.976 207 S CB -0.033 63.176 63.200 0.016 0.000 0.921 207 S HN 0.208 nan 8.310 nan 0.000 0.516 208 N N 1.390 120.111 118.700 0.035 0.000 2.269 208 N HA 0.501 5.240 4.740 -0.003 0.000 0.304 208 N C -1.319 174.227 175.510 0.060 0.000 1.072 208 N CA -0.469 52.609 53.050 0.046 0.000 0.802 208 N CB 1.899 40.417 38.487 0.052 0.000 1.348 208 N HN 0.208 nan 8.380 nan 0.000 0.484 209 I N 2.374 122.983 120.570 0.065 0.000 2.416 209 I HA 0.292 4.461 4.170 -0.003 0.000 0.288 209 I C 0.135 176.346 176.117 0.156 0.000 1.051 209 I CA -0.054 61.307 61.300 0.101 0.000 1.375 209 I CB 0.491 38.520 38.000 0.048 0.000 1.407 209 I HN 0.253 nan 8.210 nan 0.000 0.516 210 I N 8.467 129.154 120.570 0.195 0.000 2.448 210 I HA 0.326 4.495 4.170 -0.003 0.000 0.281 210 I C -2.377 173.829 176.117 0.147 0.000 1.027 210 I CA -2.083 59.311 61.300 0.156 0.000 1.111 210 I CB 1.472 39.529 38.000 0.095 0.000 1.236 210 I HN 0.238 nan 8.210 nan 0.000 0.452 211 P HA 0.172 nan 4.420 nan 0.000 0.267 211 P C -0.775 176.436 177.300 -0.148 0.000 1.200 211 P CA -0.016 62.988 63.100 -0.159 0.000 0.772 211 P CB 0.771 32.420 31.700 -0.085 0.000 0.855 212 A N 1.663 124.337 122.820 -0.243 0.000 2.547 212 A HA 0.570 4.888 4.320 -0.003 0.000 0.297 212 A C -0.452 177.026 177.584 -0.177 0.000 1.056 212 A CA -0.438 51.505 52.037 -0.158 0.000 0.688 212 A CB 0.919 19.847 19.000 -0.121 0.000 1.282 212 A HN 0.352 nan 8.150 nan 0.000 0.400 213 S N 0.329 115.951 115.700 -0.130 0.000 2.603 213 S HA 0.712 5.180 4.470 -0.003 0.000 0.268 213 S C 0.209 174.748 174.600 -0.101 0.000 1.317 213 S CA 0.197 58.329 58.200 -0.114 0.000 1.012 213 S CB 1.172 64.316 63.200 -0.094 0.000 0.926 213 S HN 1.298 nan 8.310 nan 0.000 0.539 214 T N -0.371 114.132 114.554 -0.085 0.000 3.193 214 T HA 0.490 4.838 4.350 -0.003 0.000 0.332 214 T C 0.483 175.152 174.700 -0.051 0.000 1.208 214 T CA -0.318 61.741 62.100 -0.068 0.000 1.080 214 T CB 0.844 69.674 68.868 -0.063 0.000 1.180 214 T HN 0.619 nan 8.240 nan 0.000 0.469 215 G N 1.741 110.515 108.800 -0.044 0.000 3.181 215 G HA2 0.408 4.367 3.960 -0.003 0.000 0.219 215 G HA3 0.408 4.367 3.960 -0.003 0.000 0.219 215 G C 1.435 176.317 174.900 -0.029 0.000 1.182 215 G CA 0.544 45.623 45.100 -0.034 0.000 0.791 215 G HN 1.033 nan 8.290 nan 0.000 0.537 216 A N 0.998 123.801 122.820 -0.029 0.000 1.933 216 A HA 0.241 4.559 4.320 -0.003 0.000 0.218 216 A C 2.711 180.280 177.584 -0.025 0.000 1.175 216 A CA 2.052 54.074 52.037 -0.025 0.000 0.628 216 A CB -0.454 18.532 19.000 -0.022 0.000 0.814 216 A HN 0.610 nan 8.150 nan 0.000 0.444 217 A N -0.303 122.504 122.820 -0.022 0.000 1.897 217 A HA -0.097 4.222 4.320 -0.003 0.000 0.215 217 A C 2.123 179.697 177.584 -0.016 0.000 1.181 217 A CA 1.826 53.852 52.037 -0.018 0.000 0.620 217 A CB -0.409 18.583 19.000 -0.013 0.000 0.821 217 A HN 0.529 nan 8.150 nan 0.000 0.443 218 K N -0.168 120.222 120.400 -0.017 0.000 2.097 218 K HA -0.046 4.273 4.320 -0.003 0.000 0.206 218 K C 2.014 178.604 176.600 -0.016 0.000 1.049 218 K CA 1.133 57.411 56.287 -0.015 0.000 0.933 218 K CB -0.304 32.186 32.500 -0.017 0.000 0.717 218 K HN 0.347 nan 8.250 nan 0.000 0.442 219 A N 0.616 123.425 122.820 -0.019 0.000 2.070 219 A HA -0.082 4.237 4.320 -0.003 0.000 0.220 219 A C 2.089 179.661 177.584 -0.019 0.000 1.159 219 A CA 1.311 53.336 52.037 -0.020 0.000 0.656 219 A CB -0.468 18.520 19.000 -0.019 0.000 0.800 219 A HN 0.176 nan 8.150 nan 0.000 0.453 220 V N -0.075 119.829 119.914 -0.017 0.000 2.469 220 V HA -0.224 3.894 4.120 -0.003 0.000 0.251 220 V C 2.703 178.791 176.094 -0.010 0.000 1.064 220 V CA 1.870 64.162 62.300 -0.014 0.000 1.066 220 V CB -1.343 30.471 31.823 -0.015 0.000 0.667 220 V HN 0.621 nan 8.190 nan 0.000 0.461 221 G N -1.001 107.793 108.800 -0.010 0.000 2.509 221 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.218 221 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.218 221 G C 1.655 176.547 174.900 -0.012 0.000 1.124 221 G CA 0.460 45.556 45.100 -0.008 0.000 0.776 221 G HN 0.364 nan 8.290 nan 0.000 0.547 222 K N 0.626 121.015 120.400 -0.020 0.000 2.137 222 K HA 0.025 4.343 4.320 -0.003 0.000 0.202 222 K C 2.623 179.203 176.600 -0.034 0.000 1.052 222 K CA 1.325 57.593 56.287 -0.031 0.000 0.961 222 K CB -0.130 32.344 32.500 -0.044 0.000 0.741 222 K HN 0.340 nan 8.250 nan 0.000 0.452 223 V N -1.219 118.681 119.914 -0.024 0.000 3.052 223 V HA 0.194 4.313 4.120 -0.003 0.000 0.254 223 V C 0.878 176.980 176.094 0.014 0.000 1.100 223 V CA 0.389 62.685 62.300 -0.007 0.000 1.112 223 V CB -0.061 31.764 31.823 0.004 0.000 0.738 223 V HN 0.002 nan 8.190 nan 0.000 0.469 224 L N 1.082 122.309 121.223 0.006 0.000 2.457 224 L HA 0.448 4.787 4.340 -0.003 0.000 0.252 224 L C -1.902 174.971 176.870 0.005 0.000 1.132 224 L CA -1.496 53.350 54.840 0.009 0.000 0.938 224 L CB 1.822 43.886 42.059 0.007 0.000 1.246 224 L HN 0.023 nan 8.230 nan 0.000 0.476 225 P HA -0.202 nan 4.420 nan 0.000 0.217 225 P C 0.897 178.199 177.300 0.004 0.000 1.148 225 P CA 1.244 64.346 63.100 0.003 0.000 0.828 225 P CB 0.325 32.028 31.700 0.004 0.000 0.783 226 E N -0.725 119.478 120.200 0.005 0.000 2.267 226 E HA -0.116 4.233 4.350 -0.003 0.000 0.197 226 E C 1.349 177.954 176.600 0.008 0.000 0.998 226 E CA 0.821 57.224 56.400 0.006 0.000 0.830 226 E CB -0.793 28.910 29.700 0.005 0.000 0.751 226 E HN 0.320 nan 8.360 nan 0.000 0.491 227 L N 0.457 121.684 121.223 0.007 0.000 2.769 227 L HA 0.197 4.535 4.340 -0.003 0.000 0.240 227 L C 0.315 177.188 176.870 0.006 0.000 1.163 227 L CA -0.606 54.238 54.840 0.008 0.000 0.962 227 L CB -0.144 41.919 42.059 0.006 0.000 1.258 227 L HN 0.011 nan 8.230 nan 0.000 0.513 228 N N 1.140 119.842 118.700 0.004 0.000 2.411 228 N HA 0.162 4.900 4.740 -0.003 0.000 0.261 228 N C 1.239 176.752 175.510 0.004 0.000 1.248 228 N CA 1.471 54.522 53.050 0.001 0.000 0.885 228 N CB 0.640 39.127 38.487 -0.000 0.000 1.062 228 N HN 0.319 nan 8.380 nan 0.000 0.471 229 G N 2.736 111.538 108.800 0.003 0.000 2.184 229 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.264 229 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.264 229 G C 0.802 175.709 174.900 0.011 0.000 0.975 229 G CA 0.621 45.724 45.100 0.006 0.000 0.642 229 G HN 0.643 nan 8.290 nan 0.000 0.536 230 K N -0.874 119.534 120.400 0.013 0.000 2.360 230 K HA 0.443 4.761 4.320 -0.003 0.000 0.196 230 K C 0.668 177.280 176.600 0.021 0.000 1.049 230 K CA 0.199 56.499 56.287 0.021 0.000 1.049 230 K CB 0.645 33.159 32.500 0.023 0.000 0.881 230 K HN 0.364 nan 8.250 nan 0.000 0.542 231 L N 0.317 121.547 121.223 0.012 0.000 2.386 231 L HA 0.421 4.759 4.340 -0.003 0.000 0.271 231 L C -0.246 176.626 176.870 0.004 0.000 0.993 231 L CA -0.541 54.304 54.840 0.009 0.000 0.819 231 L CB 2.250 44.311 42.059 0.003 0.000 1.294 231 L HN -0.128 nan 8.230 nan 0.000 0.414 232 T N 0.669 115.225 114.554 0.004 0.000 2.648 232 T HA 0.881 5.229 4.350 -0.003 0.000 0.304 232 T C -0.916 173.782 174.700 -0.003 0.000 1.312 232 T CA 0.152 62.250 62.100 -0.004 0.000 1.023 232 T CB 2.025 70.890 68.868 -0.006 0.000 1.612 232 T HN 0.953 nan 8.240 nan 0.000 0.487 233 G N -0.449 108.343 108.800 -0.013 0.000 2.323 233 G HA2 0.545 4.504 3.960 -0.003 0.000 0.291 233 G HA3 0.545 4.504 3.960 -0.003 0.000 0.291 233 G C -1.344 173.531 174.900 -0.043 0.000 1.278 233 G CA 0.262 45.354 45.100 -0.014 0.000 0.860 233 G HN 1.675 nan 8.290 nan 0.000 0.504 234 V N -3.517 116.361 119.914 -0.059 0.000 3.182 234 V HA 1.038 5.157 4.120 -0.003 0.000 0.308 234 V C -0.194 175.799 176.094 -0.168 0.000 1.240 234 V CA -0.330 61.883 62.300 -0.145 0.000 1.063 234 V CB 1.298 32.987 31.823 -0.223 0.000 1.076 234 V HN 2.628 nan 8.190 nan 0.000 0.446 235 A N 0.842 123.490 122.820 -0.287 0.000 2.435 235 A HA 0.949 5.268 4.320 -0.003 0.000 0.304 235 A C -1.546 175.776 177.584 -0.436 0.000 1.064 235 A CA -0.478 51.438 52.037 -0.202 0.000 0.727 235 A CB 1.574 20.532 19.000 -0.070 0.000 1.284 235 A HN 0.938 nan 8.150 nan 0.000 0.415 236 F N 1.209 121.189 119.950 0.050 0.000 2.477 236 F HA 0.491 5.016 4.527 -0.003 0.000 0.335 236 F C 0.740 176.581 175.800 0.068 0.000 1.130 236 F CA -0.301 57.727 58.000 0.046 0.000 0.948 236 F CB 1.975 40.996 39.000 0.035 0.000 1.154 236 F HN 0.536 nan 8.300 nan 0.000 0.439 237 R N 2.552 123.174 120.500 0.202 0.000 2.390 237 R HA 0.653 4.992 4.340 -0.003 0.000 0.291 237 R C -0.785 175.608 176.300 0.154 0.000 1.070 237 R CA -0.660 55.538 56.100 0.164 0.000 1.014 237 R CB 1.188 31.550 30.300 0.103 0.000 1.007 237 R HN 0.518 nan 8.270 nan 0.000 0.466 238 V N -0.157 119.835 119.914 0.130 0.000 2.962 238 V HA 0.503 4.622 4.120 -0.003 0.000 0.313 238 V C -2.482 173.655 176.094 0.071 0.000 1.099 238 V CA -2.828 59.527 62.300 0.092 0.000 0.971 238 V CB 2.067 33.937 31.823 0.080 0.000 1.028 238 V HN 0.662 nan 8.190 nan 0.000 0.430 239 P HA 0.331 nan 4.420 nan 0.000 0.259 239 P C -0.862 176.457 177.300 0.032 0.000 1.635 239 P CA 0.408 63.532 63.100 0.040 0.000 1.199 239 P CB -0.280 31.438 31.700 0.031 0.000 1.850 240 I N 1.319 121.910 120.570 0.034 0.000 2.656 240 I HA 0.224 4.392 4.170 -0.003 0.000 0.292 240 I C 1.570 177.696 176.117 0.016 0.000 1.144 240 I CA -0.623 60.690 61.300 0.021 0.000 1.038 240 I CB 1.908 39.923 38.000 0.025 0.000 1.244 240 I HN 0.172 nan 8.210 nan 0.000 0.420 241 G N 3.779 112.577 108.800 -0.003 0.000 2.464 241 G HA2 -0.037 3.922 3.960 -0.003 0.000 0.214 241 G HA3 -0.037 3.922 3.960 -0.003 0.000 0.214 241 G C 0.613 175.513 174.900 0.001 0.000 1.218 241 G CA 1.077 46.173 45.100 -0.007 0.000 0.794 241 G HN 0.538 nan 8.290 nan 0.000 0.542 242 T N -2.390 112.152 114.554 -0.021 0.000 2.787 242 T HA 0.481 4.830 4.350 -0.003 0.000 0.297 242 T C -1.647 173.037 174.700 -0.027 0.000 1.221 242 T CA 0.341 62.437 62.100 -0.007 0.000 1.006 242 T CB 1.494 70.391 68.868 0.047 0.000 1.328 242 T HN 0.958 nan 8.240 nan 0.000 0.509 243 V N 1.667 121.547 119.914 -0.057 0.000 3.183 243 V HA -0.019 4.099 4.120 -0.003 0.000 0.459 243 V C -0.232 175.758 176.094 -0.174 0.000 0.682 243 V CA -0.172 62.088 62.300 -0.066 0.000 1.997 243 V CB -1.446 30.410 31.823 0.057 0.000 2.466 243 V HN 1.017 nan 8.190 nan 0.000 0.495 244 S N 2.771 118.182 115.700 -0.480 0.000 2.677 244 S HA 0.918 5.386 4.470 -0.003 0.000 0.304 244 S C -0.460 173.887 174.600 -0.421 0.000 1.108 244 S CA -0.397 57.440 58.200 -0.606 0.000 0.944 244 S CB 2.604 65.087 63.200 -1.195 0.000 1.127 244 S HN 1.372 nan 8.310 nan 0.000 0.511 245 V N 1.447 121.222 119.914 -0.231 0.000 2.789 245 V HA 0.695 4.814 4.120 -0.003 0.000 0.311 245 V C -1.239 174.834 176.094 -0.034 0.000 1.073 245 V CA -0.467 61.671 62.300 -0.270 0.000 0.921 245 V CB 2.038 33.359 31.823 -0.836 0.000 1.009 245 V HN 0.660 nan 8.190 nan 0.000 0.426 246 V N 4.549 124.452 119.914 -0.020 0.000 2.547 246 V HA 0.571 4.689 4.120 -0.003 0.000 0.299 246 V C -0.896 175.146 176.094 -0.087 0.000 1.040 246 V CA -0.342 61.963 62.300 0.007 0.000 0.913 246 V CB 1.985 33.816 31.823 0.012 0.000 0.992 246 V HN 0.994 nan 8.190 nan 0.000 0.449 247 D N 4.393 124.766 120.400 -0.044 0.000 2.440 247 D HA 0.295 4.934 4.640 -0.003 0.000 0.252 247 D C -1.136 175.155 176.300 -0.016 0.000 1.180 247 D CA -0.399 53.572 54.000 -0.049 0.000 0.894 247 D CB 1.460 42.230 40.800 -0.050 0.000 1.111 247 D HN 0.307 nan 8.370 nan 0.000 0.544 248 L N 4.710 125.926 121.223 -0.011 0.000 2.255 248 L HA 0.480 4.819 4.340 -0.003 0.000 0.289 248 L C -1.216 175.634 176.870 -0.034 0.000 1.046 248 L CA -0.592 54.242 54.840 -0.010 0.000 0.816 248 L CB 1.372 43.431 42.059 -0.000 0.000 1.197 248 L HN 0.238 nan 8.230 nan 0.000 0.427 249 V N 5.433 125.307 119.914 -0.067 0.000 2.364 249 V HA 0.419 4.537 4.120 -0.003 0.000 0.272 249 V C -0.002 175.987 176.094 -0.174 0.000 1.036 249 V CA -0.340 61.851 62.300 -0.182 0.000 0.880 249 V CB 0.625 32.333 31.823 -0.191 0.000 0.991 249 V HN 1.004 nan 8.190 nan 0.000 0.460 250 C N 4.245 123.421 119.300 -0.206 0.000 2.797 250 C HA 0.759 5.217 4.460 -0.003 0.000 0.306 250 C C -0.442 174.558 174.990 0.017 0.000 1.207 250 C CA -1.251 57.733 59.018 -0.056 0.000 1.507 250 C CB 1.763 29.503 27.740 -0.001 0.000 2.028 250 C HN 0.840 nan 8.230 nan 0.000 0.475 251 R N 1.475 122.082 120.500 0.179 0.000 2.368 251 R HA 0.774 5.113 4.340 -0.003 0.000 0.302 251 R C -1.117 175.305 176.300 0.203 0.000 1.002 251 R CA -0.471 55.809 56.100 0.301 0.000 0.929 251 R CB 1.038 31.535 30.300 0.329 0.000 1.073 251 R HN 0.860 nan 8.270 nan 0.000 0.464 252 L N 2.616 123.975 121.223 0.226 0.000 2.330 252 L HA 0.315 4.653 4.340 -0.003 0.000 0.271 252 L C 1.355 178.322 176.870 0.161 0.000 1.013 252 L CA -0.511 54.431 54.840 0.170 0.000 0.816 252 L CB 1.969 44.112 42.059 0.140 0.000 1.287 252 L HN 0.655 nan 8.230 nan 0.000 0.435 253 Q N 0.902 120.786 119.800 0.139 0.000 2.062 253 Q HA 0.042 4.380 4.340 -0.003 0.000 0.196 253 Q C -0.186 175.889 176.000 0.125 0.000 0.967 253 Q CA 1.078 56.949 55.803 0.114 0.000 0.832 253 Q CB 0.456 29.246 28.738 0.086 0.000 0.899 253 Q HN 0.458 nan 8.270 nan 0.000 0.442 254 K N 2.588 123.084 120.400 0.161 0.000 2.227 254 K HA 0.324 4.642 4.320 -0.003 0.000 0.280 254 K C -2.468 174.267 176.600 0.224 0.000 1.041 254 K CA -1.936 54.456 56.287 0.175 0.000 0.905 254 K CB 1.197 33.800 32.500 0.172 0.000 1.068 254 K HN 0.109 nan 8.250 nan 0.000 0.470 255 P HA 0.083 nan 4.420 nan 0.000 0.271 255 P C -1.081 176.348 177.300 0.213 0.000 1.218 255 P CA -0.259 62.956 63.100 0.192 0.000 0.780 255 P CB 1.091 32.874 31.700 0.139 0.000 0.901 256 A N 2.005 124.963 122.820 0.230 0.000 2.594 256 A HA 0.515 4.834 4.320 -0.003 0.000 0.295 256 A C -0.791 176.954 177.584 0.267 0.000 1.071 256 A CA -0.852 51.291 52.037 0.175 0.000 0.685 256 A CB 1.317 20.205 19.000 -0.186 0.000 1.285 256 A HN 0.414 nan 8.150 nan 0.000 0.405 257 K N 0.644 121.161 120.400 0.195 0.000 2.218 257 K HA 0.213 4.531 4.320 -0.003 0.000 0.276 257 K C 0.288 177.039 176.600 0.251 0.000 1.022 257 K CA -0.306 56.117 56.287 0.228 0.000 0.946 257 K CB 0.822 33.421 32.500 0.165 0.000 1.000 257 K HN 0.714 nan 8.250 nan 0.000 0.468 258 Y N 2.695 123.151 120.300 0.260 0.000 2.151 258 Y HA -0.322 4.226 4.550 -0.003 0.000 0.284 258 Y C 1.433 177.413 175.900 0.134 0.000 1.166 258 Y CA 2.017 60.271 58.100 0.256 0.000 1.163 258 Y CB 0.149 38.768 38.460 0.265 0.000 0.974 258 Y HN 0.710 nan 8.280 nan 0.000 0.511 259 E N 0.210 120.562 120.200 0.252 0.000 2.097 259 E HA -0.245 4.103 4.350 -0.003 0.000 0.196 259 E C 2.015 178.650 176.600 0.058 0.000 1.000 259 E CA 2.019 58.518 56.400 0.166 0.000 0.804 259 E CB -0.242 29.555 29.700 0.162 0.000 0.740 259 E HN 0.635 nan 8.360 nan 0.000 0.454 260 E N 0.118 120.348 120.200 0.051 0.000 2.106 260 E HA -0.127 4.221 4.350 -0.003 0.000 0.192 260 E C 2.156 178.770 176.600 0.024 0.000 0.984 260 E CA 1.075 57.514 56.400 0.064 0.000 0.806 260 E CB 0.001 29.786 29.700 0.142 0.000 0.750 260 E HN 0.073 nan 8.360 nan 0.000 0.458 261 V N 1.523 121.308 119.914 -0.216 0.000 2.407 261 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 261 V C 2.325 178.200 176.094 -0.365 0.000 1.055 261 V CA 1.877 63.903 62.300 -0.457 0.000 1.049 261 V CB -0.691 30.566 31.823 -0.943 0.000 0.662 261 V HN 0.320 nan 8.190 nan 0.000 0.455 262 A N -0.317 122.313 122.820 -0.316 0.000 1.898 262 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 262 A C 2.145 179.669 177.584 -0.101 0.000 1.181 262 A CA 1.872 53.845 52.037 -0.105 0.000 0.620 262 A CB -0.561 18.547 19.000 0.180 0.000 0.819 262 A HN 0.439 nan 8.150 nan 0.000 0.442 263 L N -0.184 120.989 121.223 -0.084 0.000 2.131 263 L HA -0.141 4.197 4.340 -0.003 0.000 0.210 263 L C 2.240 179.017 176.870 -0.154 0.000 1.092 263 L CA 2.543 57.310 54.840 -0.121 0.000 0.759 263 L CB -0.471 41.561 42.059 -0.045 0.000 0.903 263 L HN 0.506 nan 8.230 nan 0.000 0.435 264 E N -0.094 120.042 120.200 -0.106 0.000 2.047 264 E HA -0.188 4.160 4.350 -0.003 0.000 0.191 264 E C 2.110 178.615 176.600 -0.158 0.000 0.987 264 E CA 1.732 58.069 56.400 -0.104 0.000 0.799 264 E CB -0.347 29.343 29.700 -0.018 0.000 0.752 264 E HN 0.575 nan 8.360 nan 0.000 0.449 265 I N 0.599 121.039 120.570 -0.217 0.000 2.286 265 I HA -0.267 3.901 4.170 -0.003 0.000 0.248 265 I C 2.551 178.546 176.117 -0.203 0.000 1.115 265 I CA 1.184 62.347 61.300 -0.229 0.000 1.392 265 I CB -0.285 37.459 38.000 -0.427 0.000 1.065 265 I HN 0.116 nan 8.210 nan 0.000 0.418 266 K N 1.863 122.016 120.400 -0.412 0.000 2.002 266 K HA -0.239 4.080 4.320 -0.003 0.000 0.209 266 K C 2.173 178.617 176.600 -0.260 0.000 1.048 266 K CA 1.967 57.899 56.287 -0.592 0.000 0.930 266 K CB -0.030 31.946 32.500 -0.873 0.000 0.714 266 K HN 0.374 nan 8.250 nan 0.000 0.438 267 K N -0.411 119.872 120.400 -0.196 0.000 2.217 267 K HA 0.008 4.327 4.320 -0.003 0.000 0.202 267 K C 1.973 178.523 176.600 -0.083 0.000 1.051 267 K CA 1.115 57.331 56.287 -0.119 0.000 0.952 267 K CB -0.142 32.296 32.500 -0.103 0.000 0.736 267 K HN 0.077 nan 8.250 nan 0.000 0.453 268 A N 1.859 124.627 122.820 -0.086 0.000 1.902 268 A HA -0.002 4.316 4.320 -0.003 0.000 0.217 268 A C 2.477 180.045 177.584 -0.027 0.000 1.181 268 A CA 1.660 53.664 52.037 -0.055 0.000 0.623 268 A CB -0.765 18.199 19.000 -0.060 0.000 0.818 268 A HN 0.477 nan 8.150 nan 0.000 0.443 269 A N -0.578 122.231 122.820 -0.018 0.000 2.016 269 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 269 A C 1.736 179.336 177.584 0.026 0.000 1.162 269 A CA 1.285 53.340 52.037 0.032 0.000 0.662 269 A CB -0.270 18.790 19.000 0.100 0.000 0.812 269 A HN 0.612 nan 8.150 nan 0.000 0.450 270 E N -0.999 119.199 120.200 -0.004 0.000 2.474 270 E HA 0.189 4.537 4.350 -0.003 0.000 0.195 270 E C 1.257 177.854 176.600 -0.005 0.000 1.039 270 E CA 0.237 56.637 56.400 0.000 0.000 0.881 270 E CB 0.418 30.109 29.700 -0.015 0.000 0.970 270 E HN 0.564 nan 8.360 nan 0.000 0.486 271 G N 1.508 110.301 108.800 -0.012 0.000 2.665 271 G HA2 0.050 4.009 3.960 -0.003 0.000 0.204 271 G HA3 0.050 4.009 3.960 -0.003 0.000 0.204 271 G C -1.510 173.387 174.900 -0.005 0.000 1.883 271 G CA -0.223 44.870 45.100 -0.012 0.000 0.734 271 G HN -0.056 nan 8.290 nan 0.000 0.811 272 P HA 0.088 nan 4.420 nan 0.000 0.219 272 P C 1.082 178.386 177.300 0.007 0.000 1.150 272 P CA 0.829 63.929 63.100 0.002 0.000 0.814 272 P CB 0.232 31.930 31.700 -0.004 0.000 0.787 273 L N -0.587 120.636 121.223 0.000 0.000 2.912 273 L HA 0.231 4.569 4.340 -0.003 0.000 0.240 273 L C 1.028 177.902 176.870 0.006 0.000 1.262 273 L CA -0.456 54.384 54.840 0.000 0.000 1.058 273 L CB -0.249 41.809 42.059 -0.001 0.000 1.383 273 L HN -0.110 nan 8.230 nan 0.000 0.512 274 K N 0.815 121.219 120.400 0.008 0.000 2.416 274 K HA 0.256 4.575 4.320 -0.003 0.000 0.283 274 K C 1.112 177.717 176.600 0.007 0.000 1.037 274 K CA 1.023 57.320 56.287 0.016 0.000 0.995 274 K CB 0.595 33.103 32.500 0.015 0.000 0.938 274 K HN 0.323 nan 8.250 nan 0.000 0.475 275 G N 3.961 112.772 108.800 0.018 0.000 2.279 275 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.223 275 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.223 275 G C 0.635 175.531 174.900 -0.006 0.000 1.015 275 G CA 0.141 45.243 45.100 0.004 0.000 0.621 275 G HN 0.541 nan 8.290 nan 0.000 0.506 276 I N -0.242 120.323 120.570 -0.008 0.000 2.900 276 I HA 0.413 4.582 4.170 -0.003 0.000 0.251 276 I C 0.988 177.117 176.117 0.021 0.000 1.102 276 I CA 0.416 61.706 61.300 -0.017 0.000 1.457 276 I CB -0.708 37.265 38.000 -0.044 0.000 1.285 276 I HN 0.260 nan 8.210 nan 0.000 0.459 277 L N 1.468 122.710 121.223 0.033 0.000 2.295 277 L HA 0.728 5.066 4.340 -0.003 0.000 0.285 277 L C 0.005 176.938 176.870 0.106 0.000 1.035 277 L CA 0.007 54.885 54.840 0.064 0.000 0.806 277 L CB 1.147 43.232 42.059 0.044 0.000 1.214 277 L HN 0.128 nan 8.230 nan 0.000 0.426 278 G N 3.205 112.098 108.800 0.155 0.000 2.644 278 G HA2 0.537 4.496 3.960 -0.003 0.000 0.307 278 G HA3 0.537 4.496 3.960 -0.003 0.000 0.307 278 G C -2.192 172.902 174.900 0.323 0.000 1.250 278 G CA -0.427 44.800 45.100 0.212 0.000 0.996 278 G HN 0.637 nan 8.290 nan 0.000 0.489 279 Y N -0.588 119.825 120.300 0.188 0.000 2.482 279 Y HA 0.611 5.159 4.550 -0.002 0.000 0.334 279 Y C -0.683 175.347 175.900 0.216 0.000 1.091 279 Y CA -0.648 57.593 58.100 0.236 0.000 1.027 279 Y CB 2.442 41.017 38.460 0.192 0.000 1.306 279 Y HN 0.798 nan 8.280 nan 0.000 0.446 280 T N 4.084 118.458 114.554 -0.300 0.000 2.923 280 T HA 0.352 4.700 4.350 -0.003 0.000 0.311 280 T C -0.662 173.823 174.700 -0.358 0.000 1.183 280 T CA -0.492 61.507 62.100 -0.168 0.000 1.020 280 T CB 1.588 70.493 68.868 0.063 0.000 1.165 280 T HN 0.838 nan 8.240 nan 0.000 0.482 281 E N 1.835 121.953 120.200 -0.138 0.000 2.499 281 E HA 0.185 4.533 4.350 -0.003 0.000 0.199 281 E C -0.735 175.863 176.600 -0.004 0.000 1.016 281 E CA -0.330 56.035 56.400 -0.057 0.000 0.933 281 E CB 0.492 30.230 29.700 0.062 0.000 1.050 281 E HN 0.503 nan 8.360 nan 0.000 0.462 282 D N 1.383 121.780 120.400 -0.005 0.000 2.294 282 D HA 0.067 4.706 4.640 -0.003 0.000 0.250 282 D C 0.208 176.509 176.300 0.002 0.000 1.058 282 D CA -0.204 53.795 54.000 -0.002 0.000 0.950 282 D CB 0.912 41.699 40.800 -0.021 0.000 1.158 282 D HN -0.094 nan 8.370 nan 0.000 0.453 283 E N 0.999 121.194 120.200 -0.008 0.000 2.222 283 E HA 0.103 4.451 4.350 -0.003 0.000 0.312 283 E C -0.001 176.583 176.600 -0.026 0.000 1.263 283 E CA -0.141 56.259 56.400 -0.001 0.000 1.356 283 E CB -0.240 29.456 29.700 -0.007 0.000 1.180 283 E HN 0.230 nan 8.360 nan 0.000 0.494 284 V N -0.853 119.050 119.914 -0.017 0.000 2.904 284 V HA 0.548 4.666 4.120 -0.003 0.000 0.305 284 V C 0.559 176.563 176.094 -0.149 0.000 1.067 284 V CA -0.820 61.395 62.300 -0.140 0.000 1.044 284 V CB 1.374 33.084 31.823 -0.189 0.000 1.050 284 V HN 0.121 nan 8.190 nan 0.000 0.475 285 V N 0.172 119.895 119.914 -0.318 0.000 3.126 285 V HA 0.646 4.764 4.120 -0.003 0.000 0.314 285 V C 1.367 177.105 176.094 -0.594 0.000 1.138 285 V CA 0.077 62.183 62.300 -0.324 0.000 1.034 285 V CB 0.982 32.714 31.823 -0.151 0.000 1.075 285 V HN 1.260 nan 8.190 nan 0.000 0.442 286 S N -0.504 114.895 115.700 -0.500 0.000 2.374 286 S HA -0.242 4.227 4.470 -0.003 0.000 0.227 286 S C 1.598 176.060 174.600 -0.230 0.000 1.037 286 S CA 1.847 59.803 58.200 -0.406 0.000 1.024 286 S CB -0.716 62.485 63.200 0.001 0.000 0.861 286 S HN 0.826 nan 8.310 nan 0.000 0.456 287 Q N 1.320 120.998 119.800 -0.203 0.000 2.297 287 Q HA -0.099 4.240 4.340 -0.003 0.000 0.208 287 Q C 1.329 177.181 176.000 -0.245 0.000 0.981 287 Q CA 1.279 56.977 55.803 -0.175 0.000 0.876 287 Q CB -0.654 27.996 28.738 -0.146 0.000 0.921 287 Q HN 0.678 nan 8.270 nan 0.000 0.446 288 D N -0.802 119.347 120.400 -0.418 0.000 2.350 288 D HA -0.092 4.547 4.640 -0.003 0.000 0.216 288 D C 0.528 176.371 176.300 -0.761 0.000 0.968 288 D CA 0.601 54.231 54.000 -0.617 0.000 0.894 288 D CB -0.069 40.223 40.800 -0.847 0.000 0.909 288 D HN 0.262 nan 8.370 nan 0.000 0.520 289 F N 0.224 120.054 119.950 -0.200 0.000 2.639 289 F HA 0.140 4.666 4.527 -0.003 0.000 0.302 289 F C 0.640 176.439 175.800 -0.002 0.000 1.097 289 F CA -0.433 57.515 58.000 -0.086 0.000 1.294 289 F CB 0.239 39.185 39.000 -0.089 0.000 1.027 289 F HN -0.347 nan 8.300 nan 0.000 0.550 290 V N 0.938 120.885 119.914 0.055 0.000 2.529 290 V HA -0.064 4.055 4.120 -0.003 0.000 0.292 290 V C 0.721 176.902 176.094 0.145 0.000 1.028 290 V CA 0.566 62.899 62.300 0.055 0.000 1.074 290 V CB -0.140 31.635 31.823 -0.080 0.000 0.958 290 V HN 0.613 nan 8.190 nan 0.000 0.481 291 H N 1.111 120.229 119.070 0.080 0.000 3.022 291 H HA -0.161 4.394 4.556 -0.001 0.000 0.258 291 H C 0.492 175.920 175.328 0.166 0.000 1.212 291 H CA 1.048 57.028 56.048 -0.112 0.000 1.126 291 H CB -0.951 28.636 29.762 -0.290 0.000 1.267 291 H HN 0.809 nan 8.280 nan 0.000 0.345 292 D N 0.377 120.984 120.400 0.345 0.000 2.317 292 D HA 0.046 4.684 4.640 -0.003 0.000 0.252 292 D C 1.033 177.594 176.300 0.436 0.000 1.174 292 D CA 0.208 54.428 54.000 0.367 0.000 0.866 292 D CB 0.436 41.469 40.800 0.387 0.000 1.127 292 D HN 0.649 nan 8.370 nan 0.000 0.467 293 N N 3.029 121.932 118.700 0.338 0.000 2.398 293 N HA -0.038 4.700 4.740 -0.003 0.000 0.188 293 N C 0.362 175.890 175.510 0.031 0.000 1.122 293 N CA -0.003 53.099 53.050 0.087 0.000 0.866 293 N CB 0.096 38.555 38.487 -0.046 0.000 0.970 293 N HN 0.204 nan 8.380 nan 0.000 0.462 294 R N -0.423 120.145 120.500 0.112 0.000 2.726 294 R HA 0.279 4.617 4.340 -0.003 0.000 0.272 294 R C 0.483 176.837 176.300 0.090 0.000 1.097 294 R CA -0.049 56.102 56.100 0.084 0.000 1.198 294 R CB 0.457 30.829 30.300 0.120 0.000 1.114 294 R HN 0.088 nan 8.270 nan 0.000 0.550 295 S N -0.659 115.076 115.700 0.058 0.000 2.503 295 S HA 0.036 4.505 4.470 -0.003 0.000 0.215 295 S C 0.164 174.803 174.600 0.065 0.000 1.003 295 S CA 0.095 58.330 58.200 0.058 0.000 0.910 295 S CB 0.551 63.751 63.200 -0.000 0.000 0.790 295 S HN 0.518 nan 8.310 nan 0.000 0.514 296 S N 0.623 116.369 115.700 0.076 0.000 2.605 296 S HA 0.534 5.002 4.470 -0.003 0.000 0.279 296 S C -1.955 172.705 174.600 0.099 0.000 1.166 296 S CA -0.605 57.637 58.200 0.069 0.000 0.975 296 S CB 0.319 63.536 63.200 0.028 0.000 1.111 296 S HN 0.127 nan 8.310 nan 0.000 0.465 297 I N 5.289 125.906 120.570 0.078 0.000 2.420 297 I HA 0.418 4.586 4.170 -0.003 0.000 0.282 297 I C -0.310 175.889 176.117 0.136 0.000 1.019 297 I CA -0.387 60.971 61.300 0.096 0.000 1.130 297 I CB 1.068 39.050 38.000 -0.031 0.000 1.262 297 I HN 0.625 nan 8.210 nan 0.000 0.454 298 F N 5.775 125.761 119.950 0.059 0.000 2.529 298 F HA 0.218 4.744 4.527 -0.002 0.000 0.365 298 F C 0.539 176.339 175.800 0.000 0.000 1.102 298 F CA 0.141 58.159 58.000 0.031 0.000 1.271 298 F CB 0.479 39.531 39.000 0.087 0.000 1.120 298 F HN 0.456 nan 8.300 nan 0.000 0.579 299 D N 7.718 127.646 120.400 -0.787 0.000 2.472 299 D HA 0.051 4.689 4.640 -0.003 0.000 0.234 299 D C 1.036 176.871 176.300 -0.775 0.000 1.088 299 D CA -0.285 53.423 54.000 -0.487 0.000 0.882 299 D CB 0.864 41.606 40.800 -0.096 0.000 1.037 299 D HN 0.716 nan 8.370 nan 0.000 0.520 300 M N 3.611 122.868 119.600 -0.573 0.000 2.080 300 M HA -0.173 4.305 4.480 -0.003 0.000 0.260 300 M C 0.964 177.288 176.300 0.039 0.000 1.068 300 M CA 1.619 56.814 55.300 -0.176 0.000 1.109 300 M CB 0.044 32.677 32.600 0.055 0.000 1.342 300 M HN 0.265 nan 8.290 nan 0.000 0.405 301 K N -0.570 119.819 120.400 -0.019 0.000 2.305 301 K HA 0.069 4.388 4.320 -0.003 0.000 0.199 301 K C 1.954 178.536 176.600 -0.030 0.000 1.047 301 K CA 0.782 57.073 56.287 0.006 0.000 0.976 301 K CB -0.065 32.443 32.500 0.013 0.000 0.765 301 K HN 0.369 nan 8.250 nan 0.000 0.474 302 A N 2.059 124.850 122.820 -0.049 0.000 1.873 302 A HA -0.004 4.315 4.320 -0.003 0.000 0.215 302 A C 1.550 179.091 177.584 -0.070 0.000 1.186 302 A CA 1.469 53.476 52.037 -0.051 0.000 0.616 302 A CB -0.848 18.112 19.000 -0.066 0.000 0.823 302 A HN 0.341 nan 8.150 nan 0.000 0.442 303 G N -1.369 107.400 108.800 -0.052 0.000 2.588 303 G HA2 0.526 4.484 3.960 -0.003 0.000 0.278 303 G HA3 0.526 4.484 3.960 -0.003 0.000 0.278 303 G C -0.211 174.611 174.900 -0.129 0.000 1.307 303 G CA 0.216 45.331 45.100 0.024 0.000 1.016 303 G HN 1.306 nan 8.290 nan 0.000 0.503 304 L N -4.324 116.826 121.223 -0.121 0.000 3.041 304 L HA 0.824 5.162 4.340 -0.003 0.000 0.278 304 L C -1.047 175.773 176.870 -0.082 0.000 1.051 304 L CA -1.356 53.229 54.840 -0.425 0.000 0.957 304 L CB 1.287 43.180 42.059 -0.276 0.000 1.538 304 L HN 0.962 nan 8.230 nan 0.000 0.393 305 A N 0.314 123.045 122.820 -0.147 0.000 2.365 305 A HA 0.694 5.012 4.320 -0.003 0.000 0.318 305 A C -0.093 177.371 177.584 -0.201 0.000 1.091 305 A CA -0.438 51.471 52.037 -0.214 0.000 0.763 305 A CB 1.780 20.610 19.000 -0.283 0.000 1.248 305 A HN 0.847 nan 8.150 nan 0.000 0.442 306 L N 1.609 122.717 121.223 -0.191 0.000 2.145 306 L HA 0.232 4.571 4.340 -0.003 0.000 0.201 306 L C 0.608 177.421 176.870 -0.095 0.000 1.075 306 L CA 2.110 56.913 54.840 -0.061 0.000 0.773 306 L CB -0.407 41.720 42.059 0.113 0.000 0.936 306 L HN 0.971 nan 8.230 nan 0.000 0.451 307 N N -3.711 114.889 118.700 -0.167 0.000 3.418 307 N HA 0.193 4.931 4.740 -0.003 0.000 0.316 307 N C -0.014 175.354 175.510 -0.238 0.000 1.601 307 N CA -0.208 52.759 53.050 -0.139 0.000 0.805 307 N CB -0.249 38.199 38.487 -0.065 0.000 1.873 307 N HN -0.238 nan 8.380 nan 0.000 0.615 308 D N -1.285 119.067 120.400 -0.081 0.000 2.310 308 D HA -0.008 4.631 4.640 -0.003 0.000 0.212 308 D C 0.246 176.612 176.300 0.110 0.000 0.965 308 D CA 1.269 55.284 54.000 0.025 0.000 0.879 308 D CB -0.300 40.548 40.800 0.079 0.000 0.921 308 D HN 0.523 nan 8.370 nan 0.000 0.510 309 N N -1.443 117.282 118.700 0.041 0.000 2.332 309 N HA 0.106 4.844 4.740 -0.003 0.000 0.190 309 N C -0.515 175.147 175.510 0.253 0.000 1.117 309 N CA -0.141 53.032 53.050 0.204 0.000 0.883 309 N CB 0.676 39.255 38.487 0.154 0.000 1.089 309 N HN -0.036 nan 8.380 nan 0.000 0.480 310 F N 0.998 120.780 119.950 -0.281 0.000 2.403 310 F HA 0.489 5.015 4.527 -0.002 0.000 0.355 310 F C -1.321 174.232 175.800 -0.411 0.000 1.119 310 F CA -1.406 56.483 58.000 -0.185 0.000 1.007 310 F CB 0.360 39.283 39.000 -0.128 0.000 1.194 310 F HN -0.236 nan 8.300 nan 0.000 0.443 311 F N 3.806 123.587 119.950 -0.283 0.000 2.563 311 F HA 0.463 4.989 4.527 -0.003 0.000 0.316 311 F C -0.390 175.269 175.800 -0.235 0.000 1.076 311 F CA -1.069 56.840 58.000 -0.151 0.000 0.921 311 F CB 2.075 41.041 39.000 -0.057 0.000 1.209 311 F HN 0.198 nan 8.300 nan 0.000 0.462 312 K N 3.618 124.076 120.400 0.095 0.000 2.367 312 K HA 0.654 4.972 4.320 -0.003 0.000 0.263 312 K C -1.787 174.918 176.600 0.175 0.000 1.000 312 K CA -0.330 55.984 56.287 0.045 0.000 0.891 312 K CB 0.697 33.189 32.500 -0.014 0.000 1.117 312 K HN 0.675 nan 8.250 nan 0.000 0.443 313 L N 4.571 125.880 121.223 0.144 0.000 2.313 313 L HA 0.502 4.841 4.340 -0.003 0.000 0.283 313 L C -0.801 176.137 176.870 0.113 0.000 1.013 313 L CA -1.177 53.808 54.840 0.241 0.000 0.816 313 L CB 1.932 44.131 42.059 0.233 0.000 1.236 313 L HN 0.306 nan 8.230 nan 0.000 0.419 314 V N 1.914 121.836 119.914 0.014 0.000 2.555 314 V HA 0.626 4.744 4.120 -0.003 0.000 0.302 314 V C -0.286 175.650 176.094 -0.264 0.000 1.038 314 V CA -0.360 61.822 62.300 -0.196 0.000 0.887 314 V CB 1.941 33.585 31.823 -0.299 0.000 0.991 314 V HN 0.772 nan 8.190 nan 0.000 0.434 315 S N 3.257 118.783 115.700 -0.289 0.000 2.546 315 S HA 0.647 5.115 4.470 -0.003 0.000 0.272 315 S C -1.638 172.791 174.600 -0.284 0.000 1.140 315 S CA -0.590 57.492 58.200 -0.197 0.000 0.920 315 S CB 0.876 64.093 63.200 0.029 0.000 1.083 315 S HN 0.544 nan 8.310 nan 0.000 0.476 316 W N 3.601 124.795 121.300 -0.176 0.000 2.436 316 W HA 0.680 5.339 4.660 -0.002 0.000 0.347 316 W C -0.562 175.935 176.519 -0.036 0.000 1.136 316 W CA -0.345 56.841 57.345 -0.266 0.000 1.286 316 W CB 0.815 29.719 29.460 -0.926 0.000 1.253 316 W HN 0.662 nan 8.180 nan 0.000 0.617 317 Y N -0.923 119.419 120.300 0.070 0.000 2.480 317 Y HA 0.248 4.796 4.550 -0.002 0.000 0.329 317 Y C -1.062 174.912 175.900 0.123 0.000 1.127 317 Y CA -2.211 55.929 58.100 0.067 0.000 1.037 317 Y CB 0.461 38.954 38.460 0.054 0.000 1.320 317 Y HN 0.331 nan 8.280 nan 0.000 0.446 318 D N 4.024 124.552 120.400 0.214 0.000 2.383 318 D HA 0.016 4.654 4.640 -0.003 0.000 0.245 318 D C 0.793 177.235 176.300 0.237 0.000 1.263 318 D CA 0.250 54.371 54.000 0.203 0.000 0.936 318 D CB 0.409 41.410 40.800 0.336 0.000 1.053 318 D HN 0.811 nan 8.370 nan 0.000 0.507 319 N N 3.270 122.024 118.700 0.090 0.000 2.258 319 N HA -0.219 4.519 4.740 -0.003 0.000 0.187 319 N C 0.851 176.512 175.510 0.251 0.000 1.012 319 N CA 1.080 54.251 53.050 0.202 0.000 0.870 319 N CB 0.072 38.576 38.487 0.028 0.000 0.977 319 N HN 0.569 nan 8.380 nan 0.000 0.434 320 E N -0.288 120.075 120.200 0.272 0.000 2.045 320 E HA -0.013 4.336 4.350 -0.003 0.000 0.190 320 E C 1.686 178.484 176.600 0.329 0.000 0.968 320 E CA 0.240 56.823 56.400 0.304 0.000 0.813 320 E CB -0.186 29.735 29.700 0.369 0.000 0.780 320 E HN 0.399 nan 8.360 nan 0.000 0.455 321 W N 1.441 122.806 121.300 0.108 0.000 2.480 321 W HA -0.031 4.629 4.660 -0.000 0.000 0.299 321 W C 2.030 178.561 176.519 0.021 0.000 1.187 321 W CA 1.312 58.642 57.345 -0.026 0.000 1.347 321 W CB -0.085 29.323 29.460 -0.086 0.000 1.121 321 W HN 0.110 nan 8.180 nan 0.000 0.533 322 G N 0.211 109.101 108.800 0.149 0.000 2.514 322 G HA2 -0.422 3.536 3.960 -0.003 0.000 0.217 322 G HA3 -0.422 3.536 3.960 -0.003 0.000 0.217 322 G C 1.262 176.155 174.900 -0.012 0.000 1.198 322 G CA 1.439 46.564 45.100 0.042 0.000 0.780 322 G HN 0.385 nan 8.290 nan 0.000 0.565 323 Y N 1.972 122.272 120.300 0.000 0.000 2.114 323 Y HA -0.195 4.353 4.550 -0.003 0.000 0.282 323 Y C 3.233 179.079 175.900 -0.090 0.000 1.165 323 Y CA 2.018 60.109 58.100 -0.015 0.000 1.148 323 Y CB -0.328 38.170 38.460 0.063 0.000 0.972 323 Y HN 0.239 nan 8.280 nan 0.000 0.504 324 S N 0.447 116.124 115.700 -0.039 0.000 2.383 324 S HA -0.209 4.259 4.470 -0.003 0.000 0.229 324 S C 1.732 176.119 174.600 -0.356 0.000 1.030 324 S CA 1.307 59.405 58.200 -0.170 0.000 1.002 324 S CB -0.414 62.709 63.200 -0.127 0.000 0.829 324 S HN 0.574 nan 8.310 nan 0.000 0.467 325 N N 0.910 119.314 118.700 -0.493 0.000 2.244 325 N HA -0.021 4.717 4.740 -0.003 0.000 0.183 325 N C 1.662 176.966 175.510 -0.344 0.000 1.016 325 N CA 0.703 53.469 53.050 -0.474 0.000 0.866 325 N CB -0.088 38.071 38.487 -0.546 0.000 0.980 325 N HN 0.272 nan 8.380 nan 0.000 0.430 326 R N 0.763 121.053 120.500 -0.351 0.000 2.115 326 R HA 0.053 4.392 4.340 -0.003 0.000 0.226 326 R C 2.239 178.323 176.300 -0.359 0.000 1.100 326 R CA 0.325 56.219 56.100 -0.343 0.000 0.980 326 R CB -0.963 29.125 30.300 -0.353 0.000 0.875 326 R HN 0.095 nan 8.270 nan 0.000 0.445 327 V N 1.853 121.519 119.914 -0.414 0.000 2.332 327 V HA -0.222 3.896 4.120 -0.003 0.000 0.248 327 V C 2.493 178.459 176.094 -0.214 0.000 1.055 327 V CA 1.566 63.680 62.300 -0.310 0.000 1.038 327 V CB -0.511 31.160 31.823 -0.254 0.000 0.651 327 V HN 0.184 nan 8.190 nan 0.000 0.450 328 L N -0.321 120.776 121.223 -0.209 0.000 2.046 328 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 328 L C 2.394 179.166 176.870 -0.164 0.000 1.077 328 L CA 1.599 56.339 54.840 -0.167 0.000 0.747 328 L CB -0.829 41.129 42.059 -0.170 0.000 0.896 328 L HN 0.315 nan 8.230 nan 0.000 0.432 329 D N 0.084 120.367 120.400 -0.194 0.000 2.123 329 D HA -0.193 4.446 4.640 -0.003 0.000 0.196 329 D C 2.031 178.228 176.300 -0.172 0.000 0.992 329 D CA 1.120 55.006 54.000 -0.189 0.000 0.833 329 D CB -0.142 40.513 40.800 -0.242 0.000 0.954 329 D HN 0.108 nan 8.370 nan 0.000 0.455 330 L N 0.601 121.708 121.223 -0.192 0.000 2.072 330 L HA 0.059 4.398 4.340 -0.003 0.000 0.205 330 L C 2.081 178.855 176.870 -0.159 0.000 1.079 330 L CA 1.425 56.160 54.840 -0.176 0.000 0.752 330 L CB -0.893 41.063 42.059 -0.172 0.000 0.906 330 L HN -0.027 nan 8.230 nan 0.000 0.436 331 A N -1.010 121.720 122.820 -0.149 0.000 1.883 331 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 331 A C 2.274 179.783 177.584 -0.125 0.000 1.186 331 A CA 2.250 54.204 52.037 -0.137 0.000 0.624 331 A CB -1.162 17.766 19.000 -0.120 0.000 0.822 331 A HN 0.280 nan 8.150 nan 0.000 0.444 332 V N -0.563 119.289 119.914 -0.103 0.000 2.343 332 V HA -0.280 3.839 4.120 -0.003 0.000 0.247 332 V C 2.479 178.526 176.094 -0.078 0.000 1.051 332 V CA 2.560 64.811 62.300 -0.082 0.000 1.036 332 V CB -1.008 30.773 31.823 -0.069 0.000 0.654 332 V HN 0.854 nan 8.190 nan 0.000 0.451 333 H N 0.934 119.902 119.070 -0.169 0.000 2.353 333 H HA -0.129 4.425 4.556 -0.003 0.000 0.300 333 H C 2.002 177.186 175.328 -0.239 0.000 1.090 333 H CA 2.297 58.242 56.048 -0.172 0.000 1.327 333 H CB -0.224 29.433 29.762 -0.175 0.000 1.383 333 H HN 0.550 nan 8.280 nan 0.000 0.508 334 I N -2.252 118.096 120.570 -0.369 0.000 3.176 334 I HA 0.002 4.170 4.170 -0.003 0.000 0.275 334 I C 1.104 177.092 176.117 -0.214 0.000 1.298 334 I CA 1.279 62.239 61.300 -0.568 0.000 1.445 334 I CB 0.034 37.566 38.000 -0.779 0.000 1.075 334 I HN 0.100 nan 8.210 nan 0.000 0.482 335 T N 0.324 114.778 114.554 -0.168 0.000 3.034 335 T HA 0.101 4.450 4.350 -0.003 0.000 0.248 335 T C 1.052 175.701 174.700 -0.085 0.000 1.040 335 T CA 0.978 63.022 62.100 -0.093 0.000 1.107 335 T CB -0.025 68.794 68.868 -0.081 0.000 0.932 335 T HN 0.643 nan 8.240 nan 0.000 0.474 336 T N 0.000 114.482 114.554 -0.119 0.000 3.816 336 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 336 T CA 0.000 62.043 62.100 -0.094 0.000 1.349 336 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658