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 1xco_1_F DATA FIRST_RESID 1 DATA SEQUENCE MADLFSTVQE KVAGKDVKIV FPEGLDERIL EAVSKLAGNK VLNPIVIGNE DATA SEQUENCE NEIQAKAKEL NLTLGGVKIY DPHTYEGMED LVQAFVERRK GKATEEQARK DATA SEQUENCE ALLDENYFGT MLVYKGLADG LVSGAAHSTA DTVRPALQII KTKEGVKKTS DATA SEQUENCE GVFIMARGEE QYVFADCAIN IAPDSQDLAE IAIESANTAK MFDIEPRVAM DATA SEQUENCE LSFSTKGSAK SDETEKVADA VKIAKEKAPE LTLDGEFQFD AAFVPSVAEK DATA SEQUENCE KAPDSEIKGD ANVFVFPSLE AGNIGYKIAQ RLGNFEAVGP ILQGLNMPVN DATA SEQUENCE DLSRGCNAED VYNLALITAA QAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 2 A N 1.406 124.254 122.820 0.046 0.000 1.984 2 A HA -0.341 3.979 4.320 0.000 0.000 0.224 2 A C 1.351 179.005 177.584 0.117 0.000 1.256 2 A CA 3.176 55.309 52.037 0.161 0.000 0.679 2 A CB -1.807 17.260 19.000 0.112 0.000 0.829 2 A HN 0.849 nan 8.150 nan 0.000 0.483 3 D N -0.320 120.103 120.400 0.038 0.000 2.218 3 D HA -0.128 4.512 4.640 0.000 0.000 0.204 3 D C 1.662 177.977 176.300 0.024 0.000 0.976 3 D CA 1.107 55.126 54.000 0.031 0.000 0.853 3 D CB -0.502 40.301 40.800 0.006 0.000 0.939 3 D HN 0.545 nan 8.370 nan 0.000 0.481 4 L N -1.311 119.886 121.223 -0.043 0.000 2.156 4 L HA 0.050 4.390 4.340 0.000 0.000 0.208 4 L C 1.734 178.601 176.870 -0.004 0.000 1.095 4 L CA 0.946 55.747 54.840 -0.065 0.000 0.770 4 L CB -0.110 41.823 42.059 -0.210 0.000 0.914 4 L HN -0.039 nan 8.230 nan 0.000 0.439 5 F N -0.822 119.204 119.950 0.126 0.000 2.234 5 F HA -0.103 4.425 4.527 0.000 0.000 0.296 5 F C 2.505 178.352 175.800 0.079 0.000 1.089 5 F CA 0.808 58.878 58.000 0.116 0.000 1.343 5 F CB -0.052 39.018 39.000 0.117 0.000 1.040 5 F HN 0.023 nan 8.300 nan 0.000 0.498 6 S N -0.532 115.317 115.700 0.248 0.000 2.419 6 S HA -0.151 4.319 4.470 0.000 0.000 0.233 6 S C 1.930 176.594 174.600 0.106 0.000 1.016 6 S CA 1.572 59.863 58.200 0.152 0.000 0.974 6 S CB -0.527 62.737 63.200 0.107 0.000 0.786 6 S HN 0.343 nan 8.310 nan 0.000 0.492 7 T N 2.295 116.908 114.554 0.098 0.000 2.701 7 T HA -0.049 4.301 4.350 0.000 0.000 0.263 7 T C 2.017 176.738 174.700 0.035 0.000 1.040 7 T CA 1.312 63.447 62.100 0.057 0.000 1.147 7 T CB -0.462 68.439 68.868 0.056 0.000 0.865 7 T HN 0.220 nan 8.240 nan 0.000 0.426 8 V N 1.631 121.572 119.914 0.044 0.000 2.223 8 V HA -0.222 3.898 4.120 0.000 0.000 0.244 8 V C 2.614 178.721 176.094 0.023 0.000 1.045 8 V CA 1.966 64.259 62.300 -0.012 0.000 1.000 8 V CB -0.836 30.998 31.823 0.018 0.000 0.635 8 V HN 0.463 nan 8.190 nan 0.000 0.445 9 Q N -0.351 119.499 119.800 0.083 0.000 2.376 9 Q HA -0.308 4.032 4.340 0.000 0.000 0.211 9 Q C 2.094 178.121 176.000 0.045 0.000 0.986 9 Q CA 1.942 57.788 55.803 0.071 0.000 0.886 9 Q CB -0.053 28.761 28.738 0.126 0.000 0.927 9 Q HN 0.707 nan 8.270 nan 0.000 0.457 10 E N 0.798 121.022 120.200 0.041 0.000 2.028 10 E HA -0.173 4.177 4.350 0.000 0.000 0.191 10 E C 1.471 178.076 176.600 0.009 0.000 0.988 10 E CA 1.856 58.272 56.400 0.027 0.000 0.799 10 E CB 0.073 29.788 29.700 0.026 0.000 0.755 10 E HN 0.372 nan 8.360 nan 0.000 0.447 11 K N -0.227 120.171 120.400 -0.004 0.000 2.057 11 K HA -0.045 4.275 4.320 0.000 0.000 0.206 11 K C 2.239 178.828 176.600 -0.019 0.000 1.050 11 K CA 1.313 57.590 56.287 -0.016 0.000 0.935 11 K CB -0.158 32.322 32.500 -0.033 0.000 0.715 11 K HN 0.009 nan 8.250 nan 0.000 0.439 12 V N 2.174 122.075 119.914 -0.022 0.000 2.255 12 V HA -0.106 4.014 4.120 0.000 0.000 0.243 12 V C 1.214 177.296 176.094 -0.020 0.000 1.038 12 V CA 1.055 63.338 62.300 -0.028 0.000 1.008 12 V CB -0.656 31.143 31.823 -0.040 0.000 0.645 12 V HN 0.362 nan 8.190 nan 0.000 0.449 13 A N -0.047 122.768 122.820 -0.008 0.000 2.603 13 A HA 0.338 4.658 4.320 0.000 0.000 0.235 13 A C 1.668 179.250 177.584 -0.003 0.000 1.035 13 A CA 1.016 53.052 52.037 -0.001 0.000 0.755 13 A CB -0.834 18.176 19.000 0.017 0.000 0.954 13 A HN 1.488 nan 8.150 nan 0.000 0.511 14 G N 1.917 110.714 108.800 -0.004 0.000 2.383 14 G HA2 -0.303 3.657 3.960 0.000 0.000 0.229 14 G HA3 -0.303 3.657 3.960 0.000 0.000 0.229 14 G C 0.878 175.773 174.900 -0.008 0.000 1.089 14 G CA 0.776 45.873 45.100 -0.004 0.000 0.640 14 G HN 0.823 nan 8.290 nan 0.000 0.510 15 K N 2.134 122.528 120.400 -0.011 0.000 2.589 15 K HA 0.276 4.596 4.320 0.000 0.000 0.192 15 K C 0.801 177.392 176.600 -0.015 0.000 1.029 15 K CA 0.703 56.982 56.287 -0.013 0.000 1.031 15 K CB -0.435 32.056 32.500 -0.016 0.000 0.821 15 K HN 0.861 nan 8.250 nan 0.000 0.502 16 D N -1.019 119.373 120.400 -0.015 0.000 2.916 16 D HA -0.191 4.450 4.640 0.000 0.000 0.211 16 D C -0.536 175.754 176.300 -0.016 0.000 1.260 16 D CA 0.360 54.351 54.000 -0.015 0.000 0.711 16 D CB -1.865 38.928 40.800 -0.011 0.000 0.915 16 D HN -0.115 nan 8.370 nan 0.000 0.391 17 V N 0.289 120.190 119.914 -0.022 0.000 2.732 17 V HA 0.274 4.394 4.120 0.000 0.000 0.297 17 V C 0.998 177.079 176.094 -0.020 0.000 1.060 17 V CA -0.430 61.855 62.300 -0.025 0.000 1.038 17 V CB 1.311 33.112 31.823 -0.037 0.000 1.003 17 V HN 0.238 nan 8.190 nan 0.000 0.481 18 K N 3.532 123.920 120.400 -0.020 0.000 2.185 18 K HA 0.674 4.994 4.320 0.000 0.000 0.269 18 K C -1.114 175.468 176.600 -0.029 0.000 0.987 18 K CA -0.180 56.101 56.287 -0.010 0.000 0.865 18 K CB 1.224 33.721 32.500 -0.005 0.000 1.090 18 K HN 0.391 nan 8.250 nan 0.000 0.450 19 I N 2.496 123.064 120.570 -0.004 0.000 2.498 19 I HA 0.244 4.414 4.170 0.000 0.000 0.290 19 I C -1.044 175.009 176.117 -0.105 0.000 1.032 19 I CA -0.806 60.423 61.300 -0.118 0.000 1.073 19 I CB 2.068 39.946 38.000 -0.203 0.000 1.251 19 I HN 0.283 nan 8.210 nan 0.000 0.426 20 V N 5.910 125.689 119.914 -0.225 0.000 2.509 20 V HA 0.404 4.524 4.120 0.000 0.000 0.284 20 V C -0.687 175.228 176.094 -0.298 0.000 1.047 20 V CA -0.486 61.746 62.300 -0.114 0.000 0.952 20 V CB 0.705 32.468 31.823 -0.101 0.000 0.988 20 V HN 0.397 nan 8.190 nan 0.000 0.469 21 F N 4.648 124.583 119.950 -0.025 0.000 2.443 21 F HA 0.428 4.955 4.527 0.000 0.000 0.369 21 F C -1.774 174.043 175.800 0.028 0.000 1.090 21 F CA -2.355 55.642 58.000 -0.005 0.000 1.129 21 F CB 1.362 40.355 39.000 -0.011 0.000 1.367 21 F HN 0.351 nan 8.300 nan 0.000 0.465 22 P HA -0.184 nan 4.420 nan 0.000 0.217 22 P C -0.025 177.390 177.300 0.192 0.000 1.148 22 P CA 1.387 64.579 63.100 0.153 0.000 0.828 22 P CB 0.167 31.919 31.700 0.087 0.000 0.783 23 E N -0.546 119.777 120.200 0.205 0.000 1.999 23 E HA 0.165 4.516 4.350 0.000 0.000 0.296 23 E C 1.612 178.289 176.600 0.128 0.000 1.187 23 E CA -0.095 56.408 56.400 0.172 0.000 1.229 23 E CB -0.857 28.931 29.700 0.147 0.000 1.131 23 E HN 0.147 nan 8.360 nan 0.000 0.478 24 G N 1.410 110.283 108.800 0.122 0.000 2.432 24 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 24 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 24 G C 1.068 175.997 174.900 0.049 0.000 1.135 24 G CA 0.249 45.399 45.100 0.084 0.000 0.767 24 G HN 0.332 nan 8.290 nan 0.000 0.550 25 L N 0.529 121.781 121.223 0.049 0.000 2.591 25 L HA 0.290 4.630 4.340 0.000 0.000 0.228 25 L C 0.180 177.060 176.870 0.016 0.000 1.133 25 L CA -0.311 54.547 54.840 0.028 0.000 0.880 25 L CB -0.420 41.657 42.059 0.029 0.000 1.033 25 L HN 0.115 nan 8.230 nan 0.000 0.450 26 D N -0.130 120.283 120.400 0.020 0.000 2.317 26 D HA 0.025 4.665 4.640 0.000 0.000 0.252 26 D C 1.494 177.795 176.300 0.001 0.000 1.174 26 D CA 0.027 54.034 54.000 0.012 0.000 0.866 26 D CB 1.013 41.827 40.800 0.024 0.000 1.127 26 D HN 0.269 nan 8.370 nan 0.000 0.467 27 E N 3.049 123.248 120.200 -0.003 0.000 2.204 27 E HA -0.235 4.115 4.350 0.000 0.000 0.195 27 E C 1.395 177.988 176.600 -0.011 0.000 0.990 27 E CA 0.654 57.048 56.400 -0.010 0.000 0.821 27 E CB 0.093 29.788 29.700 -0.008 0.000 0.750 27 E HN 0.316 nan 8.360 nan 0.000 0.477 28 R N 0.603 121.103 120.500 -0.000 0.000 2.066 28 R HA -0.032 4.308 4.340 0.000 0.000 0.232 28 R C 2.260 178.557 176.300 -0.004 0.000 1.131 28 R CA 1.043 57.147 56.100 0.006 0.000 0.955 28 R CB -0.515 29.798 30.300 0.022 0.000 0.851 28 R HN 0.159 nan 8.270 nan 0.000 0.432 29 I N 0.351 120.920 120.570 -0.001 0.000 2.179 29 I HA -0.244 3.926 4.170 0.000 0.000 0.242 29 I C 2.038 178.063 176.117 -0.153 0.000 1.088 29 I CA 1.389 62.660 61.300 -0.048 0.000 1.357 29 I CB -0.421 37.590 38.000 0.018 0.000 1.051 29 I HN 0.092 nan 8.210 nan 0.000 0.409 30 L N -0.279 120.886 121.223 -0.098 0.000 2.012 30 L HA -0.259 4.081 4.340 0.000 0.000 0.210 30 L C 2.509 179.319 176.870 -0.099 0.000 1.073 30 L CA 1.625 56.401 54.840 -0.107 0.000 0.748 30 L CB -0.741 41.282 42.059 -0.059 0.000 0.891 30 L HN 0.302 nan 8.230 nan 0.000 0.431 31 E N -0.028 120.135 120.200 -0.062 0.000 2.085 31 E HA -0.236 4.114 4.350 0.000 0.000 0.194 31 E C 2.246 178.824 176.600 -0.037 0.000 0.994 31 E CA 1.282 57.657 56.400 -0.041 0.000 0.801 31 E CB -0.161 29.525 29.700 -0.023 0.000 0.743 31 E HN 0.510 nan 8.360 nan 0.000 0.453 32 A N 0.534 123.326 122.820 -0.046 0.000 1.929 32 A HA -0.088 4.232 4.320 0.000 0.000 0.216 32 A C 2.403 179.913 177.584 -0.124 0.000 1.176 32 A CA 0.806 52.839 52.037 -0.006 0.000 0.628 32 A CB -0.363 18.645 19.000 0.013 0.000 0.816 32 A HN 0.132 nan 8.150 nan 0.000 0.444 33 V N -0.618 119.122 119.914 -0.290 0.000 2.379 33 V HA -0.169 3.951 4.120 0.000 0.000 0.245 33 V C 2.843 178.818 176.094 -0.197 0.000 1.044 33 V CA 2.231 64.292 62.300 -0.398 0.000 1.036 33 V CB -0.234 31.263 31.823 -0.544 0.000 0.664 33 V HN 0.677 nan 8.190 nan 0.000 0.453 34 S N -0.523 115.097 115.700 -0.133 0.000 2.359 34 S HA -0.312 4.158 4.470 0.000 0.000 0.224 34 S C 2.151 176.727 174.600 -0.039 0.000 1.035 34 S CA 2.410 60.565 58.200 -0.076 0.000 1.018 34 S CB -0.305 62.862 63.200 -0.055 0.000 0.876 34 S HN 0.591 nan 8.310 nan 0.000 0.448 35 K N 0.164 120.561 120.400 -0.006 0.000 2.062 35 K HA 0.073 4.393 4.320 0.000 0.000 0.205 35 K C 2.234 178.886 176.600 0.087 0.000 1.051 35 K CA 1.075 57.397 56.287 0.057 0.000 0.941 35 K CB -0.257 32.306 32.500 0.106 0.000 0.719 35 K HN 0.402 nan 8.250 nan 0.000 0.440 36 L N 0.507 121.747 121.223 0.028 0.000 2.042 36 L HA -0.193 4.147 4.340 0.000 0.000 0.210 36 L C 2.559 179.403 176.870 -0.043 0.000 1.076 36 L CA 1.423 56.224 54.840 -0.064 0.000 0.749 36 L CB -0.472 41.466 42.059 -0.201 0.000 0.893 36 L HN 0.296 nan 8.230 nan 0.000 0.432 37 A N -0.135 122.653 122.820 -0.054 0.000 1.968 37 A HA -0.043 4.277 4.320 0.000 0.000 0.217 37 A C 2.373 179.945 177.584 -0.019 0.000 1.169 37 A CA 1.335 53.346 52.037 -0.043 0.000 0.638 37 A CB -1.019 17.946 19.000 -0.058 0.000 0.812 37 A HN 0.439 nan 8.150 nan 0.000 0.446 38 G N 0.307 109.102 108.800 -0.008 0.000 2.418 38 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 38 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 38 G C 1.082 175.989 174.900 0.012 0.000 1.158 38 G CA 1.025 46.127 45.100 0.002 0.000 0.771 38 G HN 0.567 nan 8.290 nan 0.000 0.545 39 N N 0.468 119.185 118.700 0.029 0.000 2.270 39 N HA 0.082 4.822 4.740 0.000 0.000 0.198 39 N C 0.232 175.757 175.510 0.024 0.000 1.117 39 N CA 0.114 53.185 53.050 0.035 0.000 0.845 39 N CB 0.402 38.929 38.487 0.067 0.000 0.980 39 N HN 0.369 nan 8.380 nan 0.000 0.486 40 K N -0.300 120.105 120.400 0.009 0.000 3.016 40 K HA -0.145 4.176 4.320 0.000 0.000 0.262 40 K C 0.781 177.378 176.600 -0.005 0.000 1.043 40 K CA 0.130 56.416 56.287 -0.002 0.000 0.761 40 K CB -2.021 30.479 32.500 -0.000 0.000 1.230 40 K HN -0.022 nan 8.250 nan 0.000 0.485 41 V N -0.541 119.369 119.914 -0.008 0.000 2.261 41 V HA -0.184 3.936 4.120 0.000 0.000 0.246 41 V C 1.214 177.284 176.094 -0.039 0.000 1.047 41 V CA 2.179 64.466 62.300 -0.021 0.000 1.015 41 V CB -0.591 31.198 31.823 -0.057 0.000 0.642 41 V HN 0.466 nan 8.190 nan 0.000 0.446 42 L N -3.620 117.572 121.223 -0.051 0.000 2.503 42 L HA 0.655 4.995 4.340 0.000 0.000 0.248 42 L C -1.023 175.832 176.870 -0.026 0.000 1.126 42 L CA -0.927 53.890 54.840 -0.039 0.000 0.929 42 L CB 1.070 43.101 42.059 -0.048 0.000 1.544 42 L HN -0.225 nan 8.230 nan 0.000 0.404 43 N N 1.442 120.136 118.700 -0.011 0.000 2.609 43 N HA 0.423 5.163 4.740 0.000 0.000 0.234 43 N C -2.665 172.858 175.510 0.022 0.000 1.001 43 N CA -1.171 51.874 53.050 -0.008 0.000 0.926 43 N CB 1.102 39.582 38.487 -0.012 0.000 1.130 43 N HN 0.548 nan 8.380 nan 0.000 0.510 44 P HA 0.304 nan 4.420 nan 0.000 0.279 44 P C -0.363 176.953 177.300 0.027 0.000 1.239 44 P CA -0.234 62.918 63.100 0.086 0.000 0.789 44 P CB 1.475 33.103 31.700 -0.119 0.000 0.933 45 I N 2.741 123.381 120.570 0.116 0.000 2.448 45 I HA 0.220 4.390 4.170 0.000 0.000 0.281 45 I C 0.354 176.530 176.117 0.099 0.000 1.027 45 I CA -1.002 60.288 61.300 -0.017 0.000 1.111 45 I CB 1.930 39.883 38.000 -0.080 0.000 1.236 45 I HN 0.031 nan 8.210 nan 0.000 0.452 46 V N 6.681 126.610 119.914 0.025 0.000 3.036 46 V HA 0.424 4.544 4.120 0.000 0.000 0.308 46 V C 0.152 176.316 176.094 0.117 0.000 1.070 46 V CA -0.405 61.944 62.300 0.082 0.000 1.056 46 V CB 2.089 33.912 31.823 0.001 0.000 1.084 46 V HN 0.383 nan 8.190 nan 0.000 0.471 47 I N 2.200 122.870 120.570 0.166 0.000 2.466 47 I HA 0.804 4.974 4.170 0.000 0.000 0.289 47 I C 0.310 176.536 176.117 0.182 0.000 1.026 47 I CA 0.141 61.579 61.300 0.230 0.000 1.078 47 I CB 0.887 39.057 38.000 0.284 0.000 1.249 47 I HN 0.850 nan 8.210 nan 0.000 0.429 48 G N 5.089 113.995 108.800 0.176 0.000 2.359 48 G HA2 -0.044 3.916 3.960 0.000 0.000 0.293 48 G HA3 -0.044 3.916 3.960 0.000 0.000 0.293 48 G C -1.273 173.699 174.900 0.119 0.000 1.300 48 G CA -1.042 44.137 45.100 0.130 0.000 0.888 48 G HN 0.633 nan 8.290 nan 0.000 0.541 49 N N -0.149 118.609 118.700 0.097 0.000 2.452 49 N HA 0.231 4.971 4.740 0.000 0.000 0.266 49 N C 1.249 176.799 175.510 0.066 0.000 1.209 49 N CA 0.748 53.846 53.050 0.081 0.000 0.929 49 N CB 1.135 39.656 38.487 0.055 0.000 1.063 49 N HN 0.709 nan 8.380 nan 0.000 0.472 50 E N 3.231 123.473 120.200 0.070 0.000 2.038 50 E HA -0.323 4.027 4.350 0.000 0.000 0.195 50 E C 0.874 177.495 176.600 0.036 0.000 1.000 50 E CA 1.552 57.985 56.400 0.056 0.000 0.803 50 E CB 0.042 29.779 29.700 0.062 0.000 0.750 50 E HN 0.683 nan 8.360 nan 0.000 0.448 51 N N 0.672 119.390 118.700 0.031 0.000 2.094 51 N HA -0.182 4.558 4.740 0.000 0.000 0.191 51 N C 1.599 177.119 175.510 0.017 0.000 1.023 51 N CA 1.345 54.407 53.050 0.020 0.000 0.857 51 N CB -0.224 38.273 38.487 0.015 0.000 1.013 51 N HN 0.307 nan 8.380 nan 0.000 0.426 52 E N 0.300 120.512 120.200 0.021 0.000 2.007 52 E HA -0.097 4.253 4.350 0.000 0.000 0.194 52 E C 2.070 178.681 176.600 0.017 0.000 0.999 52 E CA 0.846 57.257 56.400 0.018 0.000 0.811 52 E CB -0.207 29.508 29.700 0.024 0.000 0.762 52 E HN 0.293 nan 8.360 nan 0.000 0.450 53 I N 0.986 121.570 120.570 0.023 0.000 2.248 53 I HA -0.331 3.839 4.170 0.000 0.000 0.248 53 I C 2.644 178.765 176.117 0.006 0.000 1.107 53 I CA 1.172 62.482 61.300 0.017 0.000 1.373 53 I CB -0.178 37.837 38.000 0.024 0.000 1.055 53 I HN 0.128 nan 8.210 nan 0.000 0.418 54 Q N 0.573 120.379 119.800 0.009 0.000 2.050 54 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 54 Q C 2.270 178.270 176.000 0.000 0.000 0.980 54 Q CA 2.263 58.068 55.803 0.003 0.000 0.840 54 Q CB -0.309 28.434 28.738 0.007 0.000 0.898 54 Q HN 0.560 nan 8.270 nan 0.000 0.424 55 A N -0.126 122.696 122.820 0.003 0.000 1.929 55 A HA -0.153 4.167 4.320 0.000 0.000 0.216 55 A C 1.967 179.550 177.584 -0.001 0.000 1.176 55 A CA 1.679 53.716 52.037 0.001 0.000 0.628 55 A CB -0.447 18.555 19.000 0.002 0.000 0.816 55 A HN 0.206 nan 8.150 nan 0.000 0.444 56 K N 0.543 120.943 120.400 -0.000 0.000 2.032 56 K HA -0.017 4.303 4.320 0.000 0.000 0.209 56 K C 1.951 178.546 176.600 -0.007 0.000 1.048 56 K CA 1.739 58.025 56.287 -0.002 0.000 0.927 56 K CB -0.688 31.812 32.500 0.000 0.000 0.712 56 K HN 0.323 nan 8.250 nan 0.000 0.441 57 A N 0.804 123.618 122.820 -0.010 0.000 1.972 57 A HA -0.172 4.148 4.320 0.000 0.000 0.219 57 A C 2.116 179.692 177.584 -0.013 0.000 1.169 57 A CA 1.813 53.840 52.037 -0.016 0.000 0.635 57 A CB -0.510 18.477 19.000 -0.021 0.000 0.810 57 A HN 0.404 nan 8.150 nan 0.000 0.446 58 K N 0.476 120.871 120.400 -0.009 0.000 2.103 58 K HA -0.179 4.141 4.320 0.000 0.000 0.204 58 K C 1.846 178.441 176.600 -0.008 0.000 1.052 58 K CA 1.568 57.851 56.287 -0.008 0.000 0.945 58 K CB -0.180 32.317 32.500 -0.005 0.000 0.722 58 K HN 0.751 nan 8.250 nan 0.000 0.443 59 E N 0.347 120.543 120.200 -0.007 0.000 2.418 59 E HA -0.115 4.235 4.350 0.000 0.000 0.197 59 E C 1.312 177.908 176.600 -0.008 0.000 1.026 59 E CA 0.502 56.898 56.400 -0.006 0.000 0.862 59 E CB -0.051 29.646 29.700 -0.005 0.000 0.799 59 E HN 0.312 nan 8.360 nan 0.000 0.518 60 L N 0.733 121.950 121.223 -0.010 0.000 2.700 60 L HA 0.184 4.524 4.340 0.000 0.000 0.234 60 L C -0.053 176.809 176.870 -0.013 0.000 1.156 60 L CA -0.415 54.418 54.840 -0.012 0.000 0.946 60 L CB -0.299 41.751 42.059 -0.015 0.000 1.216 60 L HN 0.050 nan 8.230 nan 0.000 0.493 61 N N 1.021 119.715 118.700 -0.011 0.000 2.721 61 N HA -0.179 4.561 4.740 0.000 0.000 0.249 61 N C -0.513 174.988 175.510 -0.014 0.000 1.072 61 N CA 0.949 53.992 53.050 -0.011 0.000 0.710 61 N CB -1.183 37.298 38.487 -0.011 0.000 0.993 61 N HN 0.317 nan 8.380 nan 0.000 0.547 62 L N -1.143 120.070 121.223 -0.016 0.000 2.304 62 L HA 0.630 4.970 4.340 0.000 0.000 0.268 62 L C 0.766 177.624 176.870 -0.020 0.000 1.010 62 L CA -0.586 54.242 54.840 -0.020 0.000 0.813 62 L CB 1.935 43.978 42.059 -0.027 0.000 1.315 62 L HN -0.111 nan 8.230 nan 0.000 0.445 63 T N 0.905 115.445 114.554 -0.023 0.000 2.916 63 T HA 0.423 4.773 4.350 0.000 0.000 0.298 63 T C -0.040 174.643 174.700 -0.030 0.000 1.031 63 T CA -0.436 61.651 62.100 -0.022 0.000 0.993 63 T CB 1.454 70.312 68.868 -0.017 0.000 1.045 63 T HN 0.339 nan 8.240 nan 0.000 0.454 64 L N 3.309 124.515 121.223 -0.030 0.000 2.968 64 L HA 0.285 4.625 4.340 0.000 0.000 0.235 64 L C 1.981 178.828 176.870 -0.038 0.000 1.323 64 L CA -0.450 54.366 54.840 -0.040 0.000 1.159 64 L CB -0.834 41.202 42.059 -0.038 0.000 1.523 64 L HN 0.954 nan 8.230 nan 0.000 0.468 65 G N 1.018 109.798 108.800 -0.032 0.000 3.847 65 G HA2 -0.350 3.610 3.960 0.000 0.000 0.224 65 G HA3 -0.350 3.610 3.960 0.000 0.000 0.224 65 G C 1.150 176.031 174.900 -0.031 0.000 0.934 65 G CA 0.620 45.704 45.100 -0.027 0.000 0.728 65 G HN 0.548 nan 8.290 nan 0.000 1.367 66 G N -0.761 108.019 108.800 -0.033 0.000 3.295 66 G HA2 0.361 4.321 3.960 0.000 0.000 0.231 66 G HA3 0.361 4.321 3.960 0.000 0.000 0.231 66 G C 0.065 174.936 174.900 -0.048 0.000 1.277 66 G CA 0.145 45.225 45.100 -0.034 0.000 1.013 66 G HN 0.465 nan 8.290 nan 0.000 0.509 67 V N 0.485 120.365 119.914 -0.057 0.000 2.406 67 V HA 0.279 4.399 4.120 0.000 0.000 0.272 67 V C 0.384 176.429 176.094 -0.082 0.000 1.043 67 V CA -0.893 61.361 62.300 -0.077 0.000 0.915 67 V CB 1.325 33.096 31.823 -0.087 0.000 0.988 67 V HN 0.320 nan 8.190 nan 0.000 0.466 68 K N 5.196 125.525 120.400 -0.118 0.000 2.130 68 K HA 0.660 4.980 4.320 0.000 0.000 0.268 68 K C -1.071 175.403 176.600 -0.209 0.000 0.983 68 K CA -0.572 55.608 56.287 -0.178 0.000 0.893 68 K CB 1.090 33.423 32.500 -0.278 0.000 1.066 68 K HN 0.638 nan 8.250 nan 0.000 0.450 69 I N 4.843 125.322 120.570 -0.151 0.000 2.418 69 I HA 0.254 4.424 4.170 0.000 0.000 0.287 69 I C -1.012 175.165 176.117 0.100 0.000 1.008 69 I CA -0.786 60.489 61.300 -0.041 0.000 1.104 69 I CB 1.243 39.263 38.000 0.033 0.000 1.264 69 I HN 0.620 nan 8.210 nan 0.000 0.438 70 Y N 3.819 124.231 120.300 0.187 0.000 2.377 70 Y HA 0.358 4.908 4.550 0.000 0.000 0.339 70 Y C -0.197 175.872 175.900 0.281 0.000 1.011 70 Y CA -0.985 57.295 58.100 0.299 0.000 1.093 70 Y CB 2.053 40.721 38.460 0.347 0.000 1.201 70 Y HN 0.429 nan 8.280 nan 0.000 0.455 71 D N 4.994 125.617 120.400 0.372 0.000 2.505 71 D HA 0.282 4.922 4.640 0.000 0.000 0.250 71 D C -2.259 173.954 176.300 -0.145 0.000 1.164 71 D CA -2.647 51.430 54.000 0.129 0.000 0.870 71 D CB 2.159 43.048 40.800 0.148 0.000 1.160 71 D HN 0.157 nan 8.370 nan 0.000 0.549 72 P HA -0.148 nan 4.420 nan 0.000 0.218 72 P C 0.122 177.090 177.300 -0.553 0.000 1.147 72 P CA 1.314 63.797 63.100 -1.028 0.000 0.827 72 P CB 0.054 31.145 31.700 -1.014 0.000 0.778 73 H N -3.196 115.764 119.070 -0.183 0.000 2.538 73 H HA 0.218 4.774 4.556 0.000 0.000 0.286 73 H C 0.722 176.028 175.328 -0.037 0.000 1.035 73 H CA 0.707 56.700 56.048 -0.091 0.000 1.169 73 H CB -0.009 29.717 29.762 -0.061 0.000 1.417 73 H HN 0.032 nan 8.280 nan 0.000 0.567 74 T N -2.095 112.503 114.554 0.073 0.000 3.172 74 T HA -0.048 4.302 4.350 0.000 0.000 0.261 74 T C -0.063 174.685 174.700 0.081 0.000 0.854 74 T CA -0.495 61.654 62.100 0.081 0.000 0.848 74 T CB -0.243 68.685 68.868 0.100 0.000 1.267 74 T HN 0.252 nan 8.240 nan 0.000 0.581 75 Y N 5.635 125.916 120.300 -0.031 0.000 2.828 75 Y HA 0.007 4.557 4.550 0.000 0.000 0.359 75 Y C 1.869 177.758 175.900 -0.018 0.000 1.258 75 Y CA -0.403 57.691 58.100 -0.011 0.000 1.652 75 Y CB 0.543 39.019 38.460 0.028 0.000 1.232 75 Y HN 0.133 nan 8.280 nan 0.000 0.513 76 E N 3.264 123.319 120.200 -0.242 0.000 2.409 76 E HA -0.109 4.241 4.350 0.000 0.000 0.198 76 E C 1.560 178.063 176.600 -0.162 0.000 1.024 76 E CA 1.109 57.417 56.400 -0.154 0.000 0.861 76 E CB -0.512 29.112 29.700 -0.127 0.000 0.788 76 E HN 0.814 nan 8.360 nan 0.000 0.521 77 G N 0.816 109.396 108.800 -0.367 0.000 3.026 77 G HA2 -0.055 3.905 3.960 0.000 0.000 0.208 77 G HA3 -0.055 3.905 3.960 0.000 0.000 0.208 77 G C 1.239 176.267 174.900 0.213 0.000 1.169 77 G CA 0.429 45.455 45.100 -0.123 0.000 0.788 77 G HN 0.222 nan 8.290 nan 0.000 0.533 78 M N 1.048 120.819 119.600 0.284 0.000 2.088 78 M HA -0.143 4.337 4.480 0.000 0.000 0.256 78 M C 2.228 178.614 176.300 0.144 0.000 1.071 78 M CA 1.582 57.034 55.300 0.254 0.000 1.097 78 M CB -0.209 32.462 32.600 0.118 0.000 1.315 78 M HN 0.109 nan 8.290 nan 0.000 0.406 79 E N 0.343 120.597 120.200 0.090 0.000 2.118 79 E HA -0.192 4.159 4.350 0.000 0.000 0.195 79 E C 1.929 178.579 176.600 0.084 0.000 0.992 79 E CA 1.507 57.948 56.400 0.068 0.000 0.804 79 E CB -0.795 28.930 29.700 0.042 0.000 0.741 79 E HN 0.632 nan 8.360 nan 0.000 0.458 80 D N 0.354 120.808 120.400 0.090 0.000 2.178 80 D HA -0.077 4.563 4.640 0.000 0.000 0.202 80 D C 2.190 178.565 176.300 0.124 0.000 0.974 80 D CA 0.428 54.482 54.000 0.090 0.000 0.841 80 D CB 0.028 40.873 40.800 0.075 0.000 0.953 80 D HN 0.171 nan 8.370 nan 0.000 0.478 81 L N 0.487 121.803 121.223 0.156 0.000 2.005 81 L HA -0.147 4.193 4.340 0.000 0.000 0.207 81 L C 2.624 179.603 176.870 0.182 0.000 1.072 81 L CA 0.644 55.589 54.840 0.175 0.000 0.744 81 L CB -0.376 41.795 42.059 0.187 0.000 0.895 81 L HN -0.083 nan 8.230 nan 0.000 0.433 82 V N -0.397 119.599 119.914 0.136 0.000 2.282 82 V HA -0.351 3.769 4.120 0.000 0.000 0.249 82 V C 2.458 178.664 176.094 0.186 0.000 1.057 82 V CA 2.020 64.398 62.300 0.131 0.000 1.032 82 V CB -0.536 31.331 31.823 0.073 0.000 0.645 82 V HN 0.454 nan 8.190 nan 0.000 0.447 83 Q N 0.114 119.998 119.800 0.139 0.000 2.124 83 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 83 Q C 2.143 178.229 176.000 0.143 0.000 0.977 83 Q CA 1.976 57.852 55.803 0.121 0.000 0.850 83 Q CB -0.637 28.151 28.738 0.084 0.000 0.901 83 Q HN 0.628 nan 8.270 nan 0.000 0.429 84 A N -0.671 122.254 122.820 0.175 0.000 1.969 84 A HA -0.133 4.187 4.320 0.000 0.000 0.218 84 A C 1.933 179.657 177.584 0.235 0.000 1.169 84 A CA 1.219 53.376 52.037 0.201 0.000 0.635 84 A CB -0.838 18.299 19.000 0.230 0.000 0.810 84 A HN 0.512 nan 8.150 nan 0.000 0.445 85 F N 1.078 121.087 119.950 0.099 0.000 2.060 85 F HA -0.181 4.346 4.527 0.000 0.000 0.295 85 F C 2.469 178.290 175.800 0.035 0.000 1.120 85 F CA 2.319 60.355 58.000 0.061 0.000 1.205 85 F CB -0.576 38.458 39.000 0.057 0.000 0.986 85 F HN 0.140 nan 8.300 nan 0.000 0.470 86 V N -0.890 119.091 119.914 0.112 0.000 2.380 86 V HA -0.306 3.814 4.120 0.000 0.000 0.251 86 V C 1.984 178.034 176.094 -0.074 0.000 1.063 86 V CA 2.451 64.746 62.300 -0.009 0.000 1.055 86 V CB -1.045 30.824 31.823 0.075 0.000 0.657 86 V HN 0.549 nan 8.190 nan 0.000 0.455 87 E N 0.133 120.322 120.200 -0.018 0.000 2.072 87 E HA -0.199 4.151 4.350 0.000 0.000 0.191 87 E C 2.381 178.947 176.600 -0.058 0.000 0.985 87 E CA 1.317 57.708 56.400 -0.015 0.000 0.801 87 E CB -0.175 29.547 29.700 0.036 0.000 0.750 87 E HN 0.539 nan 8.360 nan 0.000 0.452 88 R N 1.085 121.529 120.500 -0.094 0.000 2.115 88 R HA -0.030 4.310 4.340 0.000 0.000 0.230 88 R C 1.335 177.490 176.300 -0.242 0.000 1.111 88 R CA 1.038 57.049 56.100 -0.149 0.000 0.976 88 R CB 0.067 30.241 30.300 -0.211 0.000 0.870 88 R HN -0.101 nan 8.270 nan 0.000 0.445 89 R N 1.653 121.934 120.500 -0.365 0.000 2.404 89 R HA 0.065 4.405 4.340 0.000 0.000 0.236 89 R C -0.243 175.947 176.300 -0.183 0.000 1.044 89 R CA 0.020 55.910 56.100 -0.351 0.000 1.133 89 R CB -0.431 29.542 30.300 -0.545 0.000 1.142 89 R HN 0.236 nan 8.270 nan 0.000 0.512 90 K N 0.600 120.923 120.400 -0.128 0.000 3.772 90 K HA -0.286 4.034 4.320 0.000 0.000 0.274 90 K C 0.892 177.457 176.600 -0.058 0.000 0.815 90 K CA 0.613 56.855 56.287 -0.074 0.000 0.642 90 K CB -1.508 30.957 32.500 -0.059 0.000 1.709 90 K HN 0.619 nan 8.250 nan 0.000 0.438 91 G N -0.088 108.678 108.800 -0.056 0.000 2.225 91 G HA2 -0.373 3.587 3.960 0.000 0.000 0.254 91 G HA3 -0.373 3.587 3.960 0.000 0.000 0.254 91 G C 0.737 175.617 174.900 -0.034 0.000 0.988 91 G CA 0.532 45.611 45.100 -0.035 0.000 0.625 91 G HN 0.460 nan 8.290 nan 0.000 0.527 92 K N 0.536 120.904 120.400 -0.054 0.000 2.504 92 K HA 0.438 4.758 4.320 0.000 0.000 0.195 92 K C 1.023 177.608 176.600 -0.025 0.000 1.036 92 K CA 0.898 57.160 56.287 -0.042 0.000 0.984 92 K CB 0.213 32.679 32.500 -0.057 0.000 0.788 92 K HN 0.733 nan 8.250 nan 0.000 0.488 93 A N 0.945 123.749 122.820 -0.027 0.000 2.374 93 A HA 0.410 4.730 4.320 0.000 0.000 0.305 93 A C -0.222 177.387 177.584 0.042 0.000 1.053 93 A CA -0.753 51.302 52.037 0.030 0.000 0.726 93 A CB 1.105 20.157 19.000 0.085 0.000 1.229 93 A HN 0.000 nan 8.150 nan 0.000 0.431 94 T N 0.435 115.017 114.554 0.046 0.000 2.754 94 T HA 0.171 4.521 4.350 0.000 0.000 0.286 94 T C 1.297 176.031 174.700 0.058 0.000 0.997 94 T CA 0.108 62.231 62.100 0.038 0.000 0.982 94 T CB 0.868 69.751 68.868 0.025 0.000 1.027 94 T HN 0.786 nan 8.240 nan 0.000 0.529 95 E N 0.212 120.438 120.200 0.044 0.000 2.072 95 E HA -0.150 4.201 4.350 0.000 0.000 0.190 95 E C 2.052 178.673 176.600 0.034 0.000 0.982 95 E CA 0.767 57.197 56.400 0.050 0.000 0.803 95 E CB 0.085 29.807 29.700 0.036 0.000 0.755 95 E HN 0.655 nan 8.360 nan 0.000 0.453 96 E N 0.642 120.854 120.200 0.020 0.000 2.153 96 E HA -0.244 4.106 4.350 0.000 0.000 0.194 96 E C 1.936 178.533 176.600 -0.005 0.000 0.988 96 E CA 1.023 57.425 56.400 0.004 0.000 0.811 96 E CB -0.330 29.371 29.700 0.002 0.000 0.746 96 E HN 0.486 nan 8.360 nan 0.000 0.466 97 Q N 0.911 120.717 119.800 0.011 0.000 2.020 97 Q HA 0.022 4.362 4.340 0.000 0.000 0.198 97 Q C 2.428 178.418 176.000 -0.016 0.000 0.974 97 Q CA 1.281 57.085 55.803 0.002 0.000 0.829 97 Q CB -0.286 28.471 28.738 0.033 0.000 0.894 97 Q HN 0.343 nan 8.270 nan 0.000 0.433 98 A N 1.751 124.610 122.820 0.066 0.000 1.892 98 A HA -0.263 4.057 4.320 0.000 0.000 0.218 98 A C 2.115 179.604 177.584 -0.159 0.000 1.188 98 A CA 1.716 53.771 52.037 0.032 0.000 0.631 98 A CB -0.648 18.542 19.000 0.317 0.000 0.822 98 A HN 0.230 nan 8.150 nan 0.000 0.447 99 R N -0.293 120.166 120.500 -0.070 0.000 2.094 99 R HA -0.223 4.117 4.340 0.000 0.000 0.239 99 R C 2.417 178.631 176.300 -0.144 0.000 1.137 99 R CA 2.196 58.242 56.100 -0.090 0.000 0.943 99 R CB -0.305 29.969 30.300 -0.043 0.000 0.850 99 R HN 0.621 nan 8.270 nan 0.000 0.433 100 K N -0.233 120.091 120.400 -0.125 0.000 2.063 100 K HA -0.158 4.162 4.320 0.000 0.000 0.208 100 K C 1.930 178.400 176.600 -0.218 0.000 1.048 100 K CA 1.565 57.770 56.287 -0.137 0.000 0.928 100 K CB -0.188 32.254 32.500 -0.098 0.000 0.713 100 K HN 0.250 nan 8.250 nan 0.000 0.442 101 A N 1.614 124.244 122.820 -0.317 0.000 1.883 101 A HA -0.127 4.193 4.320 0.000 0.000 0.217 101 A C 2.050 179.338 177.584 -0.493 0.000 1.186 101 A CA 1.411 53.123 52.037 -0.540 0.000 0.624 101 A CB -0.669 17.852 19.000 -0.798 0.000 0.822 101 A HN 0.371 nan 8.150 nan 0.000 0.444 102 L N -0.279 120.683 121.223 -0.435 0.000 2.633 102 L HA -0.008 4.332 4.340 0.000 0.000 0.235 102 L C 1.607 178.349 176.870 -0.213 0.000 1.163 102 L CA 0.181 54.869 54.840 -0.252 0.000 0.859 102 L CB -0.404 41.529 42.059 -0.210 0.000 0.973 102 L HN 0.380 nan 8.230 nan 0.000 0.451 103 L N -0.592 120.483 121.223 -0.247 0.000 2.599 103 L HA 0.029 4.369 4.340 0.000 0.000 0.230 103 L C 0.870 177.618 176.870 -0.202 0.000 1.141 103 L CA 0.233 54.888 54.840 -0.308 0.000 0.877 103 L CB -0.139 41.760 42.059 -0.267 0.000 1.009 103 L HN 0.245 nan 8.230 nan 0.000 0.447 104 D N 0.879 121.219 120.400 -0.100 0.000 2.280 104 D HA -0.003 4.637 4.640 0.000 0.000 0.243 104 D C 0.999 177.346 176.300 0.079 0.000 1.129 104 D CA -0.146 53.859 54.000 0.009 0.000 0.848 104 D CB 1.417 42.252 40.800 0.059 0.000 1.107 104 D HN 0.326 nan 8.370 nan 0.000 0.471 105 E N 3.810 124.057 120.200 0.079 0.000 2.108 105 E HA -0.312 4.039 4.350 0.000 0.000 0.203 105 E C 1.082 177.740 176.600 0.096 0.000 1.022 105 E CA 1.020 57.498 56.400 0.131 0.000 0.823 105 E CB -0.184 29.603 29.700 0.145 0.000 0.744 105 E HN 0.460 nan 8.360 nan 0.000 0.456 106 N N 0.212 118.903 118.700 -0.016 0.000 2.084 106 N HA -0.135 4.605 4.740 0.000 0.000 0.190 106 N C 1.818 177.263 175.510 -0.108 0.000 1.030 106 N CA 1.335 54.315 53.050 -0.117 0.000 0.849 106 N CB -0.373 37.951 38.487 -0.272 0.000 1.012 106 N HN 0.263 nan 8.380 nan 0.000 0.423 107 Y N 0.537 120.798 120.300 -0.065 0.000 2.181 107 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 107 Y C 2.319 178.204 175.900 -0.024 0.000 1.146 107 Y CA 1.122 59.180 58.100 -0.069 0.000 1.164 107 Y CB -0.670 37.703 38.460 -0.146 0.000 0.982 107 Y HN 0.032 nan 8.280 nan 0.000 0.515 108 F N 0.109 120.049 119.950 -0.017 0.000 2.026 108 F HA -0.232 4.296 4.527 0.000 0.000 0.296 108 F C 2.469 178.213 175.800 -0.092 0.000 1.133 108 F CA 1.546 59.489 58.000 -0.094 0.000 1.188 108 F CB -0.658 38.273 39.000 -0.115 0.000 0.968 108 F HN 0.032 nan 8.300 nan 0.000 0.476 109 G N -1.221 107.488 108.800 -0.152 0.000 2.479 109 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 109 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 109 G C 1.424 176.209 174.900 -0.192 0.000 1.115 109 G CA 1.386 46.341 45.100 -0.242 0.000 0.757 109 G HN 0.426 nan 8.290 nan 0.000 0.560 110 T N 0.846 115.317 114.554 -0.139 0.000 2.978 110 T HA 0.041 4.391 4.350 0.000 0.000 0.262 110 T C 2.466 177.145 174.700 -0.035 0.000 1.063 110 T CA 0.583 62.618 62.100 -0.108 0.000 1.140 110 T CB -0.069 68.705 68.868 -0.156 0.000 0.886 110 T HN 0.019 nan 8.240 nan 0.000 0.470 111 M N 1.207 120.789 119.600 -0.029 0.000 2.117 111 M HA 0.094 4.574 4.480 0.000 0.000 0.262 111 M C 2.179 178.473 176.300 -0.009 0.000 1.065 111 M CA 1.198 56.539 55.300 0.068 0.000 1.114 111 M CB -1.372 31.265 32.600 0.062 0.000 1.361 111 M HN 0.246 nan 8.290 nan 0.000 0.408 112 L N -1.051 120.037 121.223 -0.225 0.000 2.012 112 L HA -0.242 4.098 4.340 0.000 0.000 0.210 112 L C 2.438 179.250 176.870 -0.097 0.000 1.073 112 L CA 1.057 55.748 54.840 -0.249 0.000 0.748 112 L CB -0.926 40.894 42.059 -0.399 0.000 0.891 112 L HN 0.071 nan 8.230 nan 0.000 0.431 113 V N -1.032 118.840 119.914 -0.069 0.000 2.332 113 V HA -0.339 3.781 4.120 0.000 0.000 0.248 113 V C 2.243 178.359 176.094 0.036 0.000 1.055 113 V CA 1.887 64.171 62.300 -0.026 0.000 1.038 113 V CB -0.712 31.089 31.823 -0.037 0.000 0.651 113 V HN 0.395 nan 8.190 nan 0.000 0.450 114 Y N 1.663 121.926 120.300 -0.062 0.000 2.128 114 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 114 Y C 1.946 177.834 175.900 -0.021 0.000 1.154 114 Y CA 1.400 59.481 58.100 -0.031 0.000 1.149 114 Y CB -0.006 38.450 38.460 -0.007 0.000 0.976 114 Y HN 0.114 nan 8.280 nan 0.000 0.505 115 K N 0.318 120.638 120.400 -0.133 0.000 2.708 115 K HA 0.257 4.577 4.320 0.000 0.000 0.219 115 K C 1.296 177.826 176.600 -0.117 0.000 1.068 115 K CA 0.520 56.686 56.287 -0.202 0.000 1.212 115 K CB -0.597 31.851 32.500 -0.087 0.000 0.978 115 K HN 0.526 nan 8.250 nan 0.000 0.475 116 G N 1.041 109.781 108.800 -0.101 0.000 2.205 116 G HA2 -0.316 3.644 3.960 0.000 0.000 0.269 116 G HA3 -0.316 3.644 3.960 0.000 0.000 0.269 116 G C 0.802 175.688 174.900 -0.023 0.000 0.977 116 G CA 0.452 45.517 45.100 -0.058 0.000 0.652 116 G HN 0.414 nan 8.290 nan 0.000 0.539 117 L N 0.478 121.692 121.223 -0.015 0.000 2.622 117 L HA 0.564 4.904 4.340 0.000 0.000 0.233 117 L C 1.413 178.311 176.870 0.046 0.000 1.156 117 L CA 1.428 56.287 54.840 0.032 0.000 0.866 117 L CB -0.087 41.991 42.059 0.032 0.000 0.980 117 L HN 0.792 nan 8.230 nan 0.000 0.448 118 A N -1.993 120.827 122.820 0.001 0.000 2.608 118 A HA 0.445 4.765 4.320 0.000 0.000 0.292 118 A C -0.570 176.995 177.584 -0.032 0.000 1.066 118 A CA -0.620 51.410 52.037 -0.012 0.000 0.676 118 A CB 0.713 19.696 19.000 -0.028 0.000 1.277 118 A HN -0.023 nan 8.150 nan 0.000 0.413 119 D N -0.032 120.343 120.400 -0.042 0.000 2.392 119 D HA 0.354 4.994 4.640 0.000 0.000 0.206 119 D C 0.739 177.001 176.300 -0.063 0.000 1.046 119 D CA 1.522 55.495 54.000 -0.046 0.000 0.865 119 D CB 1.115 41.890 40.800 -0.041 0.000 0.969 119 D HN 0.988 nan 8.370 nan 0.000 0.509 120 G N 0.392 109.136 108.800 -0.093 0.000 2.667 120 G HA2 0.491 4.451 3.960 0.000 0.000 0.294 120 G HA3 0.491 4.451 3.960 0.000 0.000 0.294 120 G C -1.961 172.829 174.900 -0.183 0.000 1.467 120 G CA -0.656 44.371 45.100 -0.121 0.000 0.852 120 G HN 0.069 nan 8.290 nan 0.000 0.521 121 L N 0.473 121.583 121.223 -0.189 0.000 2.322 121 L HA 0.916 5.256 4.340 0.000 0.000 0.269 121 L C -0.878 175.817 176.870 -0.291 0.000 1.012 121 L CA -1.027 53.667 54.840 -0.243 0.000 0.815 121 L CB 2.259 44.214 42.059 -0.175 0.000 1.295 121 L HN 0.386 nan 8.230 nan 0.000 0.438 122 V N 3.017 122.706 119.914 -0.375 0.000 2.610 122 V HA 0.448 4.568 4.120 0.000 0.000 0.288 122 V C -0.585 175.397 176.094 -0.186 0.000 1.055 122 V CA -0.187 61.915 62.300 -0.329 0.000 0.902 122 V CB 1.406 32.909 31.823 -0.533 0.000 1.030 122 V HN 0.853 nan 8.190 nan 0.000 0.448 123 S N 3.113 118.768 115.700 -0.074 0.000 2.851 123 S HA 0.939 5.409 4.470 0.000 0.000 0.313 123 S C 0.790 175.420 174.600 0.051 0.000 1.163 123 S CA 0.746 58.963 58.200 0.029 0.000 0.850 123 S CB 1.926 65.139 63.200 0.022 0.000 1.245 123 S HN 1.976 nan 8.310 nan 0.000 0.558 124 G N 0.414 109.286 108.800 0.120 0.000 2.436 124 G HA2 -0.127 3.833 3.960 0.000 0.000 0.204 124 G HA3 -0.127 3.833 3.960 0.000 0.000 0.204 124 G C 1.252 176.201 174.900 0.081 0.000 1.026 124 G CA 0.551 45.710 45.100 0.098 0.000 0.658 124 G HN 1.519 nan 8.290 nan 0.000 0.499 125 A N 0.300 123.164 122.820 0.072 0.000 2.139 125 A HA 0.454 4.774 4.320 0.000 0.000 0.221 125 A C 1.947 179.529 177.584 -0.003 0.000 1.159 125 A CA 2.726 54.789 52.037 0.042 0.000 0.662 125 A CB -0.368 18.666 19.000 0.055 0.000 0.796 125 A HN 2.131 nan 8.150 nan 0.000 0.463 126 A N -1.640 121.149 122.820 -0.053 0.000 2.515 126 A HA 0.472 4.792 4.320 0.000 0.000 0.253 126 A C -0.166 177.166 177.584 -0.420 0.000 0.863 126 A CA -0.417 51.500 52.037 -0.200 0.000 1.124 126 A CB 0.314 19.172 19.000 -0.235 0.000 1.214 126 A HN 0.421 nan 8.150 nan 0.000 0.470 127 H N 0.183 119.271 119.070 0.030 0.000 2.930 127 H HA 0.440 4.996 4.556 0.000 0.000 0.371 127 H C 0.020 175.363 175.328 0.025 0.000 1.169 127 H CA 0.061 56.127 56.048 0.029 0.000 1.157 127 H CB 2.110 31.887 29.762 0.026 0.000 1.789 127 H HN 0.389 nan 8.280 nan 0.000 0.547 128 S N 0.405 116.197 115.700 0.153 0.000 2.589 128 S HA -0.005 4.465 4.470 0.000 0.000 0.265 128 S C 1.038 175.688 174.600 0.084 0.000 1.342 128 S CA -0.057 58.199 58.200 0.094 0.000 1.005 128 S CB 0.701 63.948 63.200 0.077 0.000 0.909 128 S HN 0.620 nan 8.310 nan 0.000 0.555 129 T N 1.626 116.217 114.554 0.061 0.000 2.977 129 T HA 0.003 4.353 4.350 0.000 0.000 0.271 129 T C 1.997 176.714 174.700 0.029 0.000 1.105 129 T CA 1.171 63.297 62.100 0.044 0.000 1.116 129 T CB -0.705 68.189 68.868 0.044 0.000 0.878 129 T HN 0.778 nan 8.240 nan 0.000 0.509 130 A N 2.042 124.883 122.820 0.036 0.000 1.873 130 A HA -0.093 4.227 4.320 0.000 0.000 0.215 130 A C 1.985 179.574 177.584 0.008 0.000 1.186 130 A CA 1.398 53.450 52.037 0.026 0.000 0.616 130 A CB -0.575 18.448 19.000 0.037 0.000 0.823 130 A HN 0.308 nan 8.150 nan 0.000 0.442 131 D N -0.715 119.697 120.400 0.021 0.000 2.389 131 D HA -0.051 4.589 4.640 0.000 0.000 0.221 131 D C 1.550 177.790 176.300 -0.100 0.000 0.974 131 D CA 1.508 55.499 54.000 -0.016 0.000 0.923 131 D CB -0.178 40.634 40.800 0.019 0.000 0.892 131 D HN 0.442 nan 8.370 nan 0.000 0.518 132 T N -0.887 113.625 114.554 -0.069 0.000 3.045 132 T HA -0.011 4.339 4.350 0.000 0.000 0.239 132 T C 1.908 176.540 174.700 -0.113 0.000 1.008 132 T CA 0.205 62.244 62.100 -0.102 0.000 1.143 132 T CB -0.035 68.802 68.868 -0.052 0.000 0.894 132 T HN 0.001 nan 8.240 nan 0.000 0.451 133 V N 2.241 122.113 119.914 -0.070 0.000 2.667 133 V HA -0.048 4.072 4.120 0.000 0.000 0.252 133 V C 2.462 178.509 176.094 -0.079 0.000 1.065 133 V CA 1.947 64.208 62.300 -0.064 0.000 1.083 133 V CB -0.431 31.375 31.823 -0.029 0.000 0.692 133 V HN 0.313 nan 8.190 nan 0.000 0.468 134 R N 2.094 122.547 120.500 -0.077 0.000 2.127 134 R HA -0.103 4.237 4.340 0.000 0.000 0.228 134 R C -0.062 176.163 176.300 -0.124 0.000 1.125 134 R CA 2.822 58.886 56.100 -0.060 0.000 0.904 134 R CB -1.912 28.383 30.300 -0.009 0.000 0.831 134 R HN 0.477 nan 8.270 nan 0.000 0.431 135 P HA -0.113 nan 4.420 nan 0.000 0.221 135 P C 0.623 177.770 177.300 -0.255 0.000 1.145 135 P CA 1.928 64.743 63.100 -0.475 0.000 0.795 135 P CB -0.154 30.774 31.700 -1.286 0.000 0.775 136 A N -0.358 122.337 122.820 -0.208 0.000 2.015 136 A HA -0.071 4.249 4.320 0.000 0.000 0.219 136 A C 2.310 179.832 177.584 -0.104 0.000 1.163 136 A CA 1.077 53.030 52.037 -0.140 0.000 0.646 136 A CB -1.244 17.689 19.000 -0.113 0.000 0.806 136 A HN 0.187 nan 8.150 nan 0.000 0.448 137 L N -1.602 119.567 121.223 -0.090 0.000 2.357 137 L HA -0.055 4.285 4.340 0.000 0.000 0.211 137 L C 2.722 179.553 176.870 -0.066 0.000 1.075 137 L CA 0.516 55.318 54.840 -0.063 0.000 0.830 137 L CB -0.375 41.661 42.059 -0.039 0.000 0.996 137 L HN 0.426 nan 8.230 nan 0.000 0.467 138 Q N 0.204 119.973 119.800 -0.053 0.000 2.049 138 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 138 Q C 2.060 177.987 176.000 -0.123 0.000 0.971 138 Q CA 1.372 57.149 55.803 -0.044 0.000 0.833 138 Q CB 0.123 28.902 28.738 0.069 0.000 0.896 138 Q HN 0.473 nan 8.270 nan 0.000 0.434 139 I N 0.671 121.163 120.570 -0.130 0.000 2.558 139 I HA -0.084 4.086 4.170 0.000 0.000 0.229 139 I C 1.126 176.986 176.117 -0.429 0.000 1.060 139 I CA 0.165 61.288 61.300 -0.294 0.000 1.396 139 I CB -0.103 37.795 38.000 -0.171 0.000 1.207 139 I HN 0.027 nan 8.210 nan 0.000 0.423 140 I N 1.242 121.652 120.570 -0.268 0.000 2.754 140 I HA 0.009 4.179 4.170 0.000 0.000 0.285 140 I C 0.200 176.260 176.117 -0.096 0.000 1.166 140 I CA 0.591 61.819 61.300 -0.121 0.000 1.417 140 I CB 0.232 38.213 38.000 -0.032 0.000 1.382 140 I HN 0.237 nan 8.210 nan 0.000 0.588 141 K N 2.032 122.409 120.400 -0.038 0.000 2.261 141 K HA 0.479 4.799 4.320 0.000 0.000 0.242 141 K C -0.550 176.043 176.600 -0.011 0.000 1.083 141 K CA -0.824 55.441 56.287 -0.036 0.000 0.880 141 K CB 1.592 34.071 32.500 -0.036 0.000 1.353 141 K HN 0.689 nan 8.250 nan 0.000 0.486 142 T N -0.451 114.097 114.554 -0.010 0.000 2.913 142 T HA 0.221 4.571 4.350 0.000 0.000 0.297 142 T C 0.432 175.135 174.700 0.005 0.000 1.029 142 T CA -0.575 61.524 62.100 -0.002 0.000 1.104 142 T CB 0.877 69.744 68.868 -0.002 0.000 0.964 142 T HN 0.310 nan 8.240 nan 0.000 0.532 143 K N 0.808 121.213 120.400 0.008 0.000 2.293 143 K HA -0.004 4.316 4.320 0.000 0.000 0.248 143 K C 1.590 178.195 176.600 0.009 0.000 1.094 143 K CA -0.221 56.072 56.287 0.010 0.000 0.824 143 K CB 0.063 32.569 32.500 0.010 0.000 1.106 143 K HN 0.858 nan 8.250 nan 0.000 0.514 144 E N 0.371 120.576 120.200 0.008 0.000 1.973 144 E HA -0.215 4.135 4.350 0.000 0.000 0.233 144 E C 1.201 177.804 176.600 0.005 0.000 0.960 144 E CA 2.291 58.694 56.400 0.007 0.000 0.884 144 E CB -0.797 28.907 29.700 0.006 0.000 0.817 144 E HN 0.710 nan 8.360 nan 0.000 0.570 145 G N -0.283 108.520 108.800 0.005 0.000 3.379 145 G HA2 0.299 4.259 3.960 0.000 0.000 0.253 145 G HA3 0.299 4.259 3.960 0.000 0.000 0.253 145 G C -0.654 174.249 174.900 0.005 0.000 1.262 145 G CA 0.123 45.225 45.100 0.004 0.000 0.959 145 G HN 0.145 nan 8.290 nan 0.000 0.524 146 V N 0.024 119.941 119.914 0.006 0.000 2.427 146 V HA 0.319 4.439 4.120 0.000 0.000 0.286 146 V C 0.727 176.824 176.094 0.005 0.000 1.034 146 V CA -0.573 61.732 62.300 0.008 0.000 0.893 146 V CB 1.866 33.695 31.823 0.010 0.000 0.982 146 V HN 0.263 nan 8.190 nan 0.000 0.452 147 K N 2.003 122.407 120.400 0.006 0.000 2.335 147 K HA 0.293 4.613 4.320 0.000 0.000 0.195 147 K C 0.260 176.863 176.600 0.005 0.000 1.058 147 K CA 0.463 56.752 56.287 0.004 0.000 0.988 147 K CB 0.502 33.005 32.500 0.004 0.000 0.880 147 K HN 0.576 nan 8.250 nan 0.000 0.513 148 K N -0.024 120.381 120.400 0.009 0.000 2.439 148 K HA 0.322 4.642 4.320 0.000 0.000 0.260 148 K C -0.926 175.683 176.600 0.014 0.000 1.032 148 K CA -0.752 55.541 56.287 0.010 0.000 0.882 148 K CB 2.160 34.669 32.500 0.014 0.000 1.420 148 K HN -0.189 nan 8.250 nan 0.000 0.455 149 T N 0.252 114.815 114.554 0.015 0.000 2.952 149 T HA 0.582 4.932 4.350 0.000 0.000 0.286 149 T C -0.530 174.189 174.700 0.031 0.000 1.024 149 T CA -0.936 61.176 62.100 0.019 0.000 1.029 149 T CB 1.379 70.252 68.868 0.009 0.000 1.094 149 T HN 0.656 nan 8.240 nan 0.000 0.515 150 S N -0.680 115.044 115.700 0.041 0.000 2.556 150 S HA 0.745 5.215 4.470 0.000 0.000 0.271 150 S C -0.474 174.168 174.600 0.070 0.000 1.135 150 S CA -1.221 57.015 58.200 0.060 0.000 0.858 150 S CB 1.716 64.957 63.200 0.069 0.000 1.114 150 S HN 1.086 nan 8.310 nan 0.000 0.468 151 G N 0.999 109.858 108.800 0.098 0.000 2.468 151 G HA2 0.560 4.520 3.960 0.000 0.000 0.320 151 G HA3 0.560 4.520 3.960 0.000 0.000 0.320 151 G C -0.076 174.946 174.900 0.203 0.000 1.137 151 G CA -0.591 44.575 45.100 0.110 0.000 0.984 151 G HN 1.305 nan 8.290 nan 0.000 0.462 152 V N 1.268 121.276 119.914 0.157 0.000 3.036 152 V HA 0.855 4.975 4.120 0.000 0.000 0.308 152 V C -0.955 175.274 176.094 0.225 0.000 1.070 152 V CA -1.017 61.425 62.300 0.237 0.000 1.056 152 V CB 1.326 33.250 31.823 0.169 0.000 1.084 152 V HN 0.356 nan 8.190 nan 0.000 0.471 153 F N 2.531 122.447 119.950 -0.057 0.000 2.547 153 F HA 0.661 5.188 4.527 0.000 0.000 0.316 153 F C -0.271 175.408 175.800 -0.203 0.000 1.121 153 F CA -0.987 56.903 58.000 -0.183 0.000 0.911 153 F CB 1.736 40.531 39.000 -0.342 0.000 1.179 153 F HN 0.328 nan 8.300 nan 0.000 0.443 154 I N 5.070 125.545 120.570 -0.158 0.000 2.352 154 I HA 0.287 4.457 4.170 0.000 0.000 0.290 154 I C -0.235 175.749 176.117 -0.221 0.000 1.036 154 I CA -0.257 60.852 61.300 -0.318 0.000 1.336 154 I CB 0.411 37.976 38.000 -0.724 0.000 1.407 154 I HN 0.301 nan 8.210 nan 0.000 0.497 155 M N 5.735 125.208 119.600 -0.212 0.000 2.404 155 M HA 0.799 5.279 4.480 0.000 0.000 0.338 155 M C -0.354 175.935 176.300 -0.020 0.000 1.150 155 M CA -0.660 54.542 55.300 -0.164 0.000 1.016 155 M CB 1.528 33.846 32.600 -0.471 0.000 1.672 155 M HN 0.628 nan 8.290 nan 0.000 0.448 156 A N 2.881 125.793 122.820 0.153 0.000 2.566 156 A HA 0.805 5.125 4.320 0.000 0.000 0.297 156 A C -1.107 176.430 177.584 -0.078 0.000 1.059 156 A CA -0.785 51.283 52.037 0.051 0.000 0.691 156 A CB 2.117 21.053 19.000 -0.107 0.000 1.282 156 A HN 0.804 nan 8.150 nan 0.000 0.401 157 R N 1.704 121.997 120.500 -0.345 0.000 2.569 157 R HA 0.491 4.831 4.340 0.000 0.000 0.293 157 R C 0.795 176.906 176.300 -0.315 0.000 1.186 157 R CA 0.690 56.444 56.100 -0.576 0.000 0.956 157 R CB 0.995 30.466 30.300 -1.382 0.000 1.196 157 R HN 2.395 nan 8.270 nan 0.000 0.444 158 G N 3.630 112.311 108.800 -0.199 0.000 2.646 158 G HA2 -0.439 3.521 3.960 0.000 0.000 0.324 158 G HA3 -0.439 3.521 3.960 0.000 0.000 0.324 158 G C 0.600 175.438 174.900 -0.103 0.000 1.195 158 G CA 0.893 45.919 45.100 -0.125 0.000 0.976 158 G HN 0.591 nan 8.290 nan 0.000 0.546 159 E N 1.791 121.941 120.200 -0.083 0.000 2.447 159 E HA 0.252 4.602 4.350 0.000 0.000 0.195 159 E C 0.998 177.553 176.600 -0.075 0.000 1.028 159 E CA 0.523 56.888 56.400 -0.058 0.000 0.876 159 E CB 0.094 29.778 29.700 -0.026 0.000 0.885 159 E HN 0.623 nan 8.360 nan 0.000 0.500 160 E N 0.963 121.101 120.200 -0.104 0.000 2.259 160 E HA 0.171 4.521 4.350 0.000 0.000 0.281 160 E C -0.580 175.826 176.600 -0.323 0.000 1.037 160 E CA 0.079 56.373 56.400 -0.177 0.000 0.854 160 E CB 0.900 30.604 29.700 0.008 0.000 1.051 160 E HN 0.102 nan 8.360 nan 0.000 0.409 161 Q N 2.843 122.336 119.800 -0.511 0.000 2.274 161 Q HA 0.396 4.736 4.340 0.000 0.000 0.268 161 Q C -1.351 174.413 176.000 -0.395 0.000 1.015 161 Q CA -0.506 55.069 55.803 -0.380 0.000 0.775 161 Q CB 1.637 30.276 28.738 -0.166 0.000 1.256 161 Q HN 0.520 nan 8.270 nan 0.000 0.442 162 Y N -0.321 120.058 120.300 0.131 0.000 2.609 162 Y HA 0.677 5.227 4.550 0.000 0.000 0.342 162 Y C -0.313 175.671 175.900 0.140 0.000 1.058 162 Y CA -1.427 56.815 58.100 0.236 0.000 1.055 162 Y CB 1.726 40.405 38.460 0.366 0.000 1.292 162 Y HN 0.238 nan 8.280 nan 0.000 0.476 163 V N 2.061 122.286 119.914 0.517 0.000 2.513 163 V HA 0.384 4.504 4.120 0.000 0.000 0.299 163 V C -0.872 175.683 176.094 0.769 0.000 1.035 163 V CA -0.927 61.615 62.300 0.403 0.000 0.889 163 V CB 1.479 33.473 31.823 0.286 0.000 0.988 163 V HN 0.598 nan 8.190 nan 0.000 0.440 164 F N 2.567 122.660 119.950 0.237 0.000 2.427 164 F HA 0.656 5.183 4.527 0.000 0.000 0.348 164 F C 0.692 176.602 175.800 0.185 0.000 1.125 164 F CA -0.995 57.148 58.000 0.238 0.000 0.989 164 F CB 1.662 40.660 39.000 -0.003 0.000 1.165 164 F HN 0.598 nan 8.300 nan 0.000 0.442 165 A N 3.137 126.181 122.820 0.373 0.000 2.454 165 A HA 0.140 4.460 4.320 0.000 0.000 0.260 165 A C 0.061 177.745 177.584 0.168 0.000 1.106 165 A CA -0.346 51.844 52.037 0.255 0.000 0.780 165 A CB -0.067 19.074 19.000 0.234 0.000 1.044 165 A HN 0.817 nan 8.150 nan 0.000 0.498 166 D N 1.069 121.554 120.400 0.143 0.000 3.323 166 D HA -0.169 4.471 4.640 0.000 0.000 0.198 166 D C 0.419 176.742 176.300 0.038 0.000 1.187 166 D CA 1.118 55.182 54.000 0.106 0.000 0.932 166 D CB -0.788 40.067 40.800 0.091 0.000 0.814 166 D HN 0.566 nan 8.370 nan 0.000 0.397 167 C N 1.808 121.122 119.300 0.023 0.000 2.994 167 C HA 0.731 5.191 4.460 0.000 0.000 0.284 167 C C 1.543 176.568 174.990 0.058 0.000 1.404 167 C CA 0.068 59.023 59.018 -0.105 0.000 1.775 167 C CB -0.581 26.913 27.740 -0.410 0.000 2.458 167 C HN 0.659 nan 8.230 nan 0.000 0.593 168 A N -0.586 122.324 122.820 0.150 0.000 2.334 168 A HA 0.458 4.778 4.320 0.000 0.000 0.184 168 A C 1.056 178.705 177.584 0.108 0.000 1.594 168 A CA 0.421 52.563 52.037 0.175 0.000 1.162 168 A CB -0.003 19.162 19.000 0.275 0.000 1.426 168 A HN 0.216 nan 8.150 nan 0.000 0.494 169 I N -0.020 120.602 120.570 0.087 0.000 4.300 169 I HA 0.194 4.364 4.170 0.000 0.000 0.234 169 I C 0.730 176.876 176.117 0.049 0.000 1.037 169 I CA -0.031 61.305 61.300 0.061 0.000 1.620 169 I CB -0.520 37.511 38.000 0.051 0.000 1.514 169 I HN 0.240 nan 8.210 nan 0.000 0.462 170 N N 2.140 120.869 118.700 0.047 0.000 2.434 170 N HA -0.023 4.717 4.740 0.000 0.000 0.268 170 N C 0.765 176.299 175.510 0.040 0.000 1.256 170 N CA 0.322 53.397 53.050 0.041 0.000 0.914 170 N CB 0.773 39.285 38.487 0.041 0.000 1.088 170 N HN 0.086 nan 8.380 nan 0.000 0.478 171 I N 3.343 123.934 120.570 0.035 0.000 2.141 171 I HA -0.070 4.100 4.170 0.000 0.000 0.236 171 I C 1.256 177.394 176.117 0.034 0.000 1.071 171 I CA 1.190 62.509 61.300 0.033 0.000 1.345 171 I CB -0.505 37.512 38.000 0.028 0.000 1.066 171 I HN 0.640 nan 8.210 nan 0.000 0.406 172 A N 2.160 124.999 122.820 0.031 0.000 2.938 172 A HA 0.501 4.821 4.320 0.000 0.000 0.344 172 A C -2.350 175.251 177.584 0.029 0.000 1.142 172 A CA -1.265 50.791 52.037 0.032 0.000 0.841 172 A CB -0.799 18.218 19.000 0.028 0.000 1.083 172 A HN 0.088 nan 8.150 nan 0.000 0.479 173 P HA 0.261 nan 4.420 nan 0.000 0.269 173 P C -0.907 176.406 177.300 0.022 0.000 1.215 173 P CA 0.216 63.333 63.100 0.028 0.000 0.780 173 P CB 1.109 32.830 31.700 0.035 0.000 0.898 174 D N -0.888 119.521 120.400 0.016 0.000 2.506 174 D HA 0.193 4.833 4.640 0.000 0.000 0.254 174 D C 1.112 177.414 176.300 0.003 0.000 1.089 174 D CA -0.840 53.165 54.000 0.009 0.000 1.050 174 D CB -0.047 40.758 40.800 0.008 0.000 1.221 174 D HN 0.089 nan 8.370 nan 0.000 0.589 175 S N -0.765 114.933 115.700 -0.004 0.000 2.389 175 S HA -0.232 4.238 4.470 0.000 0.000 0.231 175 S C 1.696 176.291 174.600 -0.008 0.000 1.052 175 S CA 1.442 59.636 58.200 -0.011 0.000 1.053 175 S CB -0.337 62.855 63.200 -0.014 0.000 0.886 175 S HN 0.478 nan 8.310 nan 0.000 0.456 176 Q N 0.925 120.723 119.800 -0.003 0.000 2.046 176 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 176 Q C 1.787 177.789 176.000 0.003 0.000 0.975 176 Q CA 1.227 57.029 55.803 -0.001 0.000 0.836 176 Q CB -0.676 28.062 28.738 0.001 0.000 0.896 176 Q HN 0.534 nan 8.270 nan 0.000 0.428 177 D N 0.393 120.797 120.400 0.007 0.000 2.084 177 D HA -0.121 4.519 4.640 0.000 0.000 0.194 177 D C 2.058 178.368 176.300 0.016 0.000 0.990 177 D CA 0.537 54.545 54.000 0.014 0.000 0.826 177 D CB -0.162 40.649 40.800 0.019 0.000 0.971 177 D HN 0.088 nan 8.370 nan 0.000 0.453 178 L N 1.139 122.369 121.223 0.013 0.000 2.013 178 L HA -0.175 4.165 4.340 0.000 0.000 0.212 178 L C 2.554 179.425 176.870 0.002 0.000 1.073 178 L CA 1.536 56.382 54.840 0.011 0.000 0.753 178 L CB -1.614 40.443 42.059 -0.002 0.000 0.890 178 L HN -0.023 nan 8.230 nan 0.000 0.432 179 A N -0.629 122.187 122.820 -0.008 0.000 1.940 179 A HA -0.267 4.053 4.320 0.000 0.000 0.219 179 A C 2.349 179.931 177.584 -0.003 0.000 1.176 179 A CA 1.967 53.996 52.037 -0.014 0.000 0.631 179 A CB -0.499 18.491 19.000 -0.016 0.000 0.814 179 A HN 0.536 nan 8.150 nan 0.000 0.446 180 E N -0.223 119.981 120.200 0.006 0.000 2.015 180 E HA -0.136 4.214 4.350 0.000 0.000 0.191 180 E C 1.881 178.495 176.600 0.023 0.000 0.991 180 E CA 1.138 57.546 56.400 0.013 0.000 0.802 180 E CB -0.264 29.445 29.700 0.014 0.000 0.759 180 E HN 0.603 nan 8.360 nan 0.000 0.447 181 I N 1.268 121.857 120.570 0.032 0.000 2.236 181 I HA -0.363 3.808 4.170 0.000 0.000 0.249 181 I C 2.499 178.648 176.117 0.053 0.000 1.102 181 I CA 1.160 62.491 61.300 0.051 0.000 1.365 181 I CB -0.444 37.594 38.000 0.063 0.000 1.051 181 I HN 0.258 nan 8.210 nan 0.000 0.420 182 A N 1.380 124.218 122.820 0.031 0.000 1.828 182 A HA -0.178 4.142 4.320 0.000 0.000 0.215 182 A C 2.246 179.844 177.584 0.022 0.000 1.203 182 A CA 1.641 53.690 52.037 0.019 0.000 0.614 182 A CB -0.954 18.037 19.000 -0.015 0.000 0.844 182 A HN 0.346 nan 8.150 nan 0.000 0.445 183 I N -0.615 119.962 120.570 0.012 0.000 2.248 183 I HA -0.283 3.887 4.170 0.000 0.000 0.248 183 I C 2.540 178.674 176.117 0.029 0.000 1.107 183 I CA 1.899 63.208 61.300 0.014 0.000 1.373 183 I CB -0.370 37.634 38.000 0.007 0.000 1.055 183 I HN 0.337 nan 8.210 nan 0.000 0.418 184 E N 0.655 120.877 120.200 0.036 0.000 2.072 184 E HA -0.114 4.236 4.350 0.000 0.000 0.190 184 E C 2.324 178.963 176.600 0.066 0.000 0.982 184 E CA 1.131 57.558 56.400 0.046 0.000 0.803 184 E CB -0.051 29.675 29.700 0.044 0.000 0.755 184 E HN 0.249 nan 8.360 nan 0.000 0.453 185 S N -0.025 115.722 115.700 0.077 0.000 2.382 185 S HA -0.156 4.314 4.470 0.000 0.000 0.228 185 S C 1.971 176.634 174.600 0.105 0.000 1.027 185 S CA 0.961 59.224 58.200 0.106 0.000 0.991 185 S CB -0.336 62.940 63.200 0.127 0.000 0.823 185 S HN 0.452 nan 8.310 nan 0.000 0.469 186 A N 2.221 125.087 122.820 0.077 0.000 1.933 186 A HA -0.158 4.162 4.320 0.000 0.000 0.218 186 A C 1.995 179.624 177.584 0.075 0.000 1.175 186 A CA 1.543 53.622 52.037 0.069 0.000 0.628 186 A CB -0.731 18.292 19.000 0.038 0.000 0.814 186 A HN 0.588 nan 8.150 nan 0.000 0.444 187 N N -0.577 118.163 118.700 0.067 0.000 2.106 187 N HA -0.136 4.604 4.740 0.000 0.000 0.188 187 N C 1.651 177.214 175.510 0.088 0.000 1.029 187 N CA 1.974 55.062 53.050 0.063 0.000 0.848 187 N CB -0.216 38.300 38.487 0.047 0.000 1.007 187 N HN 0.392 nan 8.380 nan 0.000 0.423 188 T N 1.060 115.678 114.554 0.107 0.000 2.699 188 T HA -0.103 4.247 4.350 0.000 0.000 0.268 188 T C 1.912 176.748 174.700 0.227 0.000 1.036 188 T CA 1.467 63.660 62.100 0.154 0.000 1.147 188 T CB -0.475 68.490 68.868 0.162 0.000 0.862 188 T HN 0.446 nan 8.240 nan 0.000 0.446 189 A N 1.424 124.361 122.820 0.195 0.000 2.070 189 A HA -0.114 4.206 4.320 0.000 0.000 0.220 189 A C 2.274 179.981 177.584 0.205 0.000 1.159 189 A CA 1.168 53.333 52.037 0.213 0.000 0.656 189 A CB -0.316 18.779 19.000 0.157 0.000 0.800 189 A HN 0.288 nan 8.150 nan 0.000 0.453 190 K N -0.911 119.577 120.400 0.146 0.000 2.057 190 K HA -0.080 4.240 4.320 0.000 0.000 0.206 190 K C 2.016 178.672 176.600 0.093 0.000 1.050 190 K CA 1.317 57.666 56.287 0.103 0.000 0.935 190 K CB -0.413 32.126 32.500 0.065 0.000 0.715 190 K HN 0.652 nan 8.250 nan 0.000 0.439 191 M N 0.007 119.655 119.600 0.081 0.000 2.144 191 M HA -0.171 4.309 4.480 0.000 0.000 0.260 191 M C 0.786 177.018 176.300 -0.114 0.000 1.067 191 M CA 1.755 57.028 55.300 -0.045 0.000 1.095 191 M CB -0.040 32.485 32.600 -0.125 0.000 1.365 191 M HN -0.043 nan 8.290 nan 0.000 0.406 192 F N 1.069 121.033 119.950 0.024 0.000 2.676 192 F HA 0.090 4.617 4.527 0.000 0.000 0.300 192 F C 0.187 175.993 175.800 0.011 0.000 1.160 192 F CA -0.139 57.868 58.000 0.011 0.000 1.401 192 F CB -0.375 38.622 39.000 -0.005 0.000 1.037 192 F HN 0.191 nan 8.300 nan 0.000 0.522 193 D N 0.888 121.374 120.400 0.144 0.000 2.723 193 D HA -0.217 4.423 4.640 0.000 0.000 0.236 193 D C -0.025 176.338 176.300 0.106 0.000 1.138 193 D CA 0.672 54.731 54.000 0.098 0.000 0.676 193 D CB -1.337 39.505 40.800 0.070 0.000 1.069 193 D HN 0.280 nan 8.370 nan 0.000 0.430 194 I N 0.013 120.660 120.570 0.128 0.000 2.525 194 I HA 0.219 4.389 4.170 0.000 0.000 0.301 194 I C 0.746 176.920 176.117 0.095 0.000 0.992 194 I CA -0.863 60.505 61.300 0.112 0.000 1.162 194 I CB 1.766 39.844 38.000 0.131 0.000 1.332 194 I HN -0.266 nan 8.210 nan 0.000 0.458 195 E N 7.201 127.451 120.200 0.083 0.000 2.046 195 E HA 0.325 4.675 4.350 0.000 0.000 0.279 195 E C -2.417 174.221 176.600 0.064 0.000 0.989 195 E CA -2.190 54.249 56.400 0.065 0.000 0.798 195 E CB 0.710 30.441 29.700 0.051 0.000 1.086 195 E HN 0.110 nan 8.360 nan 0.000 0.399 196 P HA -0.047 nan 4.420 nan 0.000 0.261 196 P C -0.985 176.323 177.300 0.014 0.000 1.165 196 P CA 0.610 63.735 63.100 0.042 0.000 0.759 196 P CB 0.420 32.141 31.700 0.035 0.000 0.772 197 R N 2.196 122.691 120.500 -0.008 0.000 3.039 197 R HA 0.248 4.588 4.340 0.000 0.000 0.264 197 R C -1.235 174.990 176.300 -0.125 0.000 1.708 197 R CA -0.542 55.525 56.100 -0.055 0.000 1.134 197 R CB 0.983 31.261 30.300 -0.036 0.000 1.386 197 R HN 0.204 nan 8.270 nan 0.000 0.477 198 V N 1.496 121.329 119.914 -0.135 0.000 2.732 198 V HA 0.667 4.787 4.120 0.000 0.000 0.297 198 V C 0.341 176.259 176.094 -0.294 0.000 1.060 198 V CA -0.437 61.752 62.300 -0.185 0.000 1.038 198 V CB 1.631 33.380 31.823 -0.123 0.000 1.003 198 V HN 0.750 nan 8.190 nan 0.000 0.481 199 A N 5.762 128.368 122.820 -0.357 0.000 2.499 199 A HA 0.656 4.976 4.320 0.000 0.000 0.280 199 A C -0.508 176.884 177.584 -0.321 0.000 1.135 199 A CA -0.675 51.101 52.037 -0.436 0.000 0.744 199 A CB 0.831 19.557 19.000 -0.456 0.000 1.213 199 A HN 0.655 nan 8.150 nan 0.000 0.434 200 M N 4.112 123.522 119.600 -0.316 0.000 2.350 200 M HA 0.208 4.688 4.480 0.000 0.000 0.338 200 M C -0.189 175.996 176.300 -0.190 0.000 1.559 200 M CA 0.503 55.677 55.300 -0.210 0.000 1.217 200 M CB -0.963 31.524 32.600 -0.188 0.000 1.808 200 M HN 0.520 nan 8.290 nan 0.000 0.458 201 L N 1.648 122.761 121.223 -0.183 0.000 2.453 201 L HA 0.526 4.866 4.340 0.000 0.000 0.261 201 L C 0.841 177.621 176.870 -0.151 0.000 1.179 201 L CA -0.020 54.721 54.840 -0.165 0.000 0.813 201 L CB 1.060 42.920 42.059 -0.332 0.000 1.110 201 L HN 0.838 nan 8.230 nan 0.000 0.466 202 S N -0.499 115.130 115.700 -0.117 0.000 2.683 202 S HA 0.351 4.821 4.470 0.000 0.000 0.269 202 S C -0.390 174.155 174.600 -0.092 0.000 1.165 202 S CA -0.618 57.473 58.200 -0.182 0.000 0.840 202 S CB 0.763 63.769 63.200 -0.324 0.000 1.169 202 S HN 0.433 nan 8.310 nan 0.000 0.490 203 F N 1.957 121.907 119.950 0.000 0.000 2.664 203 F HA 0.662 5.189 4.527 0.000 0.000 0.301 203 F C 0.340 176.147 175.800 0.011 0.000 1.126 203 F CA -0.037 57.965 58.000 0.004 0.000 1.373 203 F CB -0.521 38.479 39.000 -0.001 0.000 1.042 203 F HN 0.474 nan 8.300 nan 0.000 0.535 204 S N -1.464 114.217 115.700 -0.031 0.000 2.547 204 S HA 0.630 5.100 4.470 0.000 0.000 0.270 204 S C -0.755 173.841 174.600 -0.007 0.000 1.150 204 S CA -0.668 57.549 58.200 0.029 0.000 0.850 204 S CB 1.493 64.709 63.200 0.025 0.000 1.118 204 S HN 0.074 nan 8.310 nan 0.000 0.461 205 T N 2.277 116.840 114.554 0.015 0.000 2.867 205 T HA 0.459 4.809 4.350 0.000 0.000 0.282 205 T C -0.238 174.485 174.700 0.038 0.000 1.000 205 T CA -0.931 61.188 62.100 0.030 0.000 1.042 205 T CB 0.836 69.651 68.868 -0.088 0.000 0.973 205 T HN 0.747 nan 8.240 nan 0.000 0.465 206 K N 2.020 122.484 120.400 0.107 0.000 4.007 206 K HA -0.267 4.053 4.320 0.000 0.000 0.273 206 K C 1.206 177.823 176.600 0.027 0.000 0.767 206 K CA 0.763 57.096 56.287 0.076 0.000 0.596 206 K CB -1.494 31.072 32.500 0.109 0.000 1.875 206 K HN 1.102 nan 8.250 nan 0.000 0.423 207 G N -1.614 107.192 108.800 0.010 0.000 2.796 207 G HA2 -0.303 3.657 3.960 0.000 0.000 0.198 207 G HA3 -0.303 3.657 3.960 0.000 0.000 0.198 207 G C 1.002 175.911 174.900 0.015 0.000 1.062 207 G CA 0.120 45.224 45.100 0.007 0.000 0.752 207 G HN 0.304 nan 8.290 nan 0.000 0.487 208 S N 0.761 116.473 115.700 0.019 0.000 2.320 208 S HA -0.126 4.345 4.470 0.000 0.000 0.320 208 S C 1.578 176.213 174.600 0.058 0.000 1.090 208 S CA 2.785 61.007 58.200 0.036 0.000 1.631 208 S CB -0.709 62.520 63.200 0.048 0.000 1.389 208 S HN 2.014 nan 8.310 nan 0.000 0.474 209 A N 0.617 123.494 122.820 0.095 0.000 2.306 209 A HA 0.671 4.991 4.320 0.000 0.000 0.330 209 A C -0.180 177.465 177.584 0.101 0.000 1.146 209 A CA -0.457 51.664 52.037 0.141 0.000 0.827 209 A CB 0.871 20.056 19.000 0.308 0.000 1.178 209 A HN 0.340 nan 8.150 nan 0.000 0.490 210 K N 1.562 122.018 120.400 0.093 0.000 2.616 210 K HA 0.464 4.784 4.320 0.000 0.000 0.241 210 K C -0.815 175.830 176.600 0.076 0.000 0.961 210 K CA -0.102 56.220 56.287 0.059 0.000 0.942 210 K CB 1.447 33.967 32.500 0.033 0.000 1.153 210 K HN 0.927 nan 8.250 nan 0.000 0.452 211 S N 0.441 116.195 115.700 0.091 0.000 2.851 211 S HA 0.354 4.824 4.470 0.000 0.000 0.317 211 S C 0.496 175.134 174.600 0.062 0.000 1.144 211 S CA -0.819 57.441 58.200 0.101 0.000 0.862 211 S CB 1.088 64.402 63.200 0.190 0.000 1.259 211 S HN 0.371 nan 8.310 nan 0.000 0.564 212 D N 0.850 121.288 120.400 0.064 0.000 2.117 212 D HA -0.057 4.583 4.640 0.000 0.000 0.198 212 D C 1.533 177.847 176.300 0.024 0.000 0.982 212 D CA 1.354 55.376 54.000 0.037 0.000 0.828 212 D CB -0.270 40.553 40.800 0.039 0.000 0.967 212 D HN 0.553 nan 8.370 nan 0.000 0.464 213 E N 0.284 120.519 120.200 0.059 0.000 2.070 213 E HA -0.173 4.177 4.350 0.000 0.000 0.197 213 E C 2.277 178.803 176.600 -0.123 0.000 1.004 213 E CA 2.022 58.437 56.400 0.025 0.000 0.805 213 E CB -0.556 29.259 29.700 0.191 0.000 0.744 213 E HN 0.413 nan 8.360 nan 0.000 0.451 214 T N -1.507 112.930 114.554 -0.194 0.000 2.867 214 T HA -0.099 4.251 4.350 0.000 0.000 0.268 214 T C 1.817 176.438 174.700 -0.132 0.000 1.057 214 T CA 1.198 63.137 62.100 -0.269 0.000 1.136 214 T CB -0.112 68.601 68.868 -0.258 0.000 0.874 214 T HN -0.064 nan 8.240 nan 0.000 0.466 215 E N 1.735 121.893 120.200 -0.070 0.000 2.031 215 E HA -0.035 4.315 4.350 0.000 0.000 0.193 215 E C 2.146 178.718 176.600 -0.046 0.000 0.994 215 E CA 1.216 57.590 56.400 -0.044 0.000 0.800 215 E CB -0.324 29.365 29.700 -0.019 0.000 0.752 215 E HN 0.662 nan 8.360 nan 0.000 0.447 216 K N 0.069 120.444 120.400 -0.040 0.000 2.015 216 K HA -0.233 4.087 4.320 0.000 0.000 0.220 216 K C 1.941 178.511 176.600 -0.049 0.000 1.055 216 K CA 2.300 58.567 56.287 -0.034 0.000 0.951 216 K CB -0.438 32.048 32.500 -0.024 0.000 0.725 216 K HN 0.065 nan 8.250 nan 0.000 0.449 217 V N 1.171 121.041 119.914 -0.074 0.000 2.332 217 V HA -0.267 3.853 4.120 0.000 0.000 0.248 217 V C 2.560 178.602 176.094 -0.087 0.000 1.055 217 V CA 2.029 64.276 62.300 -0.088 0.000 1.038 217 V CB -0.981 30.766 31.823 -0.126 0.000 0.651 217 V HN 0.587 nan 8.190 nan 0.000 0.450 218 A N 0.103 122.873 122.820 -0.083 0.000 1.877 218 A HA -0.249 4.071 4.320 0.000 0.000 0.216 218 A C 2.014 179.564 177.584 -0.056 0.000 1.186 218 A CA 2.036 54.032 52.037 -0.069 0.000 0.620 218 A CB -0.659 18.307 19.000 -0.057 0.000 0.822 218 A HN 0.532 nan 8.150 nan 0.000 0.443 219 D N 0.140 120.513 120.400 -0.046 0.000 2.144 219 D HA -0.054 4.586 4.640 0.000 0.000 0.199 219 D C 2.217 178.494 176.300 -0.038 0.000 0.984 219 D CA 1.441 55.420 54.000 -0.035 0.000 0.834 219 D CB -0.492 40.293 40.800 -0.026 0.000 0.955 219 D HN 0.427 nan 8.370 nan 0.000 0.465 220 A N 0.762 123.556 122.820 -0.043 0.000 1.908 220 A HA -0.176 4.144 4.320 0.000 0.000 0.218 220 A C 2.532 180.084 177.584 -0.053 0.000 1.181 220 A CA 1.551 53.562 52.037 -0.043 0.000 0.627 220 A CB -0.821 18.152 19.000 -0.046 0.000 0.818 220 A HN 0.165 nan 8.150 nan 0.000 0.445 221 V N 0.497 120.369 119.914 -0.071 0.000 2.392 221 V HA -0.274 3.846 4.120 0.000 0.000 0.249 221 V C 2.498 178.553 176.094 -0.064 0.000 1.059 221 V CA 2.192 64.441 62.300 -0.085 0.000 1.051 221 V CB -0.705 31.053 31.823 -0.108 0.000 0.658 221 V HN 0.454 nan 8.190 nan 0.000 0.455 222 K N 0.182 120.552 120.400 -0.050 0.000 2.001 222 K HA -0.032 4.288 4.320 0.000 0.000 0.208 222 K C 2.108 178.689 176.600 -0.032 0.000 1.048 222 K CA 1.566 57.830 56.287 -0.038 0.000 0.932 222 K CB -0.563 31.919 32.500 -0.030 0.000 0.715 222 K HN 0.433 nan 8.250 nan 0.000 0.437 223 I N 1.367 121.919 120.570 -0.029 0.000 2.151 223 I HA -0.306 3.864 4.170 0.000 0.000 0.243 223 I C 2.598 178.701 176.117 -0.024 0.000 1.080 223 I CA 1.464 62.750 61.300 -0.023 0.000 1.339 223 I CB -0.553 37.435 38.000 -0.020 0.000 1.039 223 I HN 0.079 nan 8.210 nan 0.000 0.409 224 A N 0.735 123.536 122.820 -0.031 0.000 1.873 224 A HA -0.201 4.119 4.320 0.000 0.000 0.215 224 A C 2.359 179.923 177.584 -0.033 0.000 1.186 224 A CA 1.573 53.590 52.037 -0.032 0.000 0.616 224 A CB -0.487 18.488 19.000 -0.043 0.000 0.823 224 A HN 0.296 nan 8.150 nan 0.000 0.442 225 K N -0.715 119.660 120.400 -0.041 0.000 2.147 225 K HA -0.143 4.177 4.320 0.000 0.000 0.205 225 K C 2.094 178.677 176.600 -0.027 0.000 1.049 225 K CA 1.195 57.459 56.287 -0.038 0.000 0.936 225 K CB -0.034 32.440 32.500 -0.044 0.000 0.722 225 K HN 0.441 nan 8.250 nan 0.000 0.446 226 E N 1.360 121.545 120.200 -0.024 0.000 2.006 226 E HA -0.146 4.204 4.350 0.000 0.000 0.192 226 E C 1.811 178.402 176.600 -0.015 0.000 0.993 226 E CA 1.376 57.765 56.400 -0.018 0.000 0.808 226 E CB 0.112 29.802 29.700 -0.017 0.000 0.764 226 E HN 0.139 nan 8.360 nan 0.000 0.449 227 K N -0.065 120.326 120.400 -0.014 0.000 1.991 227 K HA -0.091 4.229 4.320 0.000 0.000 0.212 227 K C 0.800 177.394 176.600 -0.010 0.000 1.049 227 K CA 1.335 57.615 56.287 -0.010 0.000 0.932 227 K CB -0.089 32.405 32.500 -0.009 0.000 0.717 227 K HN 0.015 nan 8.250 nan 0.000 0.441 228 A N 1.294 124.106 122.820 -0.013 0.000 2.937 228 A HA 0.282 4.602 4.320 0.000 0.000 0.338 228 A C -2.219 175.355 177.584 -0.016 0.000 1.273 228 A CA -1.365 50.665 52.037 -0.012 0.000 0.937 228 A CB 0.592 19.585 19.000 -0.011 0.000 1.133 228 A HN 0.008 nan 8.150 nan 0.000 0.491 229 P HA -0.216 nan 4.420 nan 0.000 0.216 229 P C 0.932 178.222 177.300 -0.016 0.000 1.153 229 P CA 1.683 64.773 63.100 -0.016 0.000 0.858 229 P CB 0.310 32.003 31.700 -0.012 0.000 0.789 230 E N -0.791 119.402 120.200 -0.012 0.000 2.285 230 E HA -0.032 4.318 4.350 0.000 0.000 0.194 230 E C 0.933 177.526 176.600 -0.012 0.000 0.997 230 E CA 0.175 56.569 56.400 -0.010 0.000 0.845 230 E CB -1.115 28.582 29.700 -0.005 0.000 0.782 230 E HN 0.160 nan 8.360 nan 0.000 0.491 231 L N 2.620 123.834 121.223 -0.015 0.000 2.477 231 L HA 0.077 4.417 4.340 0.000 0.000 0.272 231 L C -0.609 176.242 176.870 -0.032 0.000 1.157 231 L CA 0.673 55.502 54.840 -0.019 0.000 0.889 231 L CB 0.308 42.355 42.059 -0.020 0.000 1.158 231 L HN 0.036 nan 8.230 nan 0.000 0.473 232 T N 7.646 122.181 114.554 -0.032 0.000 2.848 232 T HA 0.362 4.712 4.350 0.000 0.000 0.283 232 T C -0.063 174.591 174.700 -0.076 0.000 0.919 232 T CA -0.153 61.921 62.100 -0.045 0.000 1.071 232 T CB -0.466 68.382 68.868 -0.032 0.000 0.912 232 T HN 0.460 nan 8.240 nan 0.000 0.570 233 L N 1.733 122.896 121.223 -0.100 0.000 2.639 233 L HA 0.650 4.990 4.340 0.000 0.000 0.264 233 L C -1.496 175.254 176.870 -0.199 0.000 0.948 233 L CA -0.601 54.144 54.840 -0.158 0.000 0.912 233 L CB 1.888 43.866 42.059 -0.136 0.000 1.294 233 L HN 0.209 nan 8.230 nan 0.000 0.412 234 D N 2.038 122.251 120.400 -0.313 0.000 2.326 234 D HA 0.817 5.457 4.640 0.000 0.000 0.248 234 D C -0.648 175.296 176.300 -0.593 0.000 1.001 234 D CA 0.073 53.853 54.000 -0.366 0.000 0.961 234 D CB 2.596 43.213 40.800 -0.304 0.000 1.183 234 D HN 0.936 nan 8.370 nan 0.000 0.502 235 G N -0.084 108.435 108.800 -0.467 0.000 2.619 235 G HA2 0.465 4.425 3.960 0.000 0.000 0.296 235 G HA3 0.465 4.425 3.960 0.000 0.000 0.296 235 G C -0.758 173.989 174.900 -0.255 0.000 1.334 235 G CA -0.507 44.332 45.100 -0.434 0.000 0.934 235 G HN 0.575 nan 8.290 nan 0.000 0.476 236 E N -0.134 119.951 120.200 -0.191 0.000 2.276 236 E HA -0.165 4.185 4.350 0.000 0.000 0.222 236 E C -1.307 175.412 176.600 0.199 0.000 1.229 236 E CA -0.015 56.358 56.400 -0.045 0.000 0.684 236 E CB -1.291 28.381 29.700 -0.047 0.000 1.198 236 E HN 0.407 nan 8.360 nan 0.000 0.400 237 F N 0.384 120.268 119.950 -0.110 0.000 2.483 237 F HA 0.410 4.937 4.527 0.000 0.000 0.329 237 F C 1.382 177.139 175.800 -0.071 0.000 1.064 237 F CA -1.234 56.714 58.000 -0.088 0.000 0.986 237 F CB 1.482 40.423 39.000 -0.099 0.000 1.218 237 F HN 0.119 nan 8.300 nan 0.000 0.484 238 Q N 0.536 120.410 119.800 0.124 0.000 2.171 238 Q HA 0.152 4.492 4.340 0.000 0.000 0.217 238 Q C 0.551 176.636 176.000 0.143 0.000 0.995 238 Q CA -0.744 55.119 55.803 0.101 0.000 0.979 238 Q CB 1.008 29.790 28.738 0.073 0.000 1.152 238 Q HN 0.644 nan 8.270 nan 0.000 0.525 239 F N 1.489 121.440 119.950 0.000 0.000 2.126 239 F HA -0.257 4.270 4.527 0.000 0.000 0.299 239 F C 1.390 177.254 175.800 0.107 0.000 1.096 239 F CA 1.819 59.832 58.000 0.022 0.000 1.255 239 F CB -0.083 38.868 39.000 -0.081 0.000 0.997 239 F HN 0.618 nan 8.300 nan 0.000 0.479 240 D N 0.598 121.047 120.400 0.082 0.000 2.242 240 D HA -0.322 4.318 4.640 0.000 0.000 0.193 240 D C 2.368 178.618 176.300 -0.084 0.000 1.005 240 D CA 1.949 55.959 54.000 0.016 0.000 0.856 240 D CB -1.130 39.676 40.800 0.011 0.000 1.001 240 D HN 0.342 nan 8.370 nan 0.000 0.452 241 A N 1.218 123.942 122.820 -0.161 0.000 1.971 241 A HA -0.204 4.116 4.320 0.000 0.000 0.222 241 A C 2.328 179.766 177.584 -0.243 0.000 1.182 241 A CA 3.153 54.972 52.037 -0.363 0.000 0.649 241 A CB -0.780 17.773 19.000 -0.744 0.000 0.818 241 A HN 0.350 nan 8.150 nan 0.000 0.458 242 A N -2.543 120.255 122.820 -0.036 0.000 1.970 242 A HA 0.221 4.541 4.320 0.000 0.000 0.216 242 A C 1.941 179.523 177.584 -0.004 0.000 1.170 242 A CA 1.442 53.526 52.037 0.078 0.000 0.645 242 A CB -0.401 18.636 19.000 0.062 0.000 0.816 242 A HN 0.555 nan 8.150 nan 0.000 0.447 243 F N -0.594 119.155 119.950 -0.335 0.000 2.343 243 F HA 0.245 4.772 4.527 0.000 0.000 0.286 243 F C 0.860 176.580 175.800 -0.135 0.000 1.057 243 F CA 0.725 58.540 58.000 -0.309 0.000 1.365 243 F CB 0.405 39.016 39.000 -0.649 0.000 1.114 243 F HN -0.006 nan 8.300 nan 0.000 0.545 244 V N 2.381 122.216 119.914 -0.131 0.000 2.328 244 V HA 0.347 4.467 4.120 0.000 0.000 0.278 244 V C -1.879 174.142 176.094 -0.122 0.000 1.021 244 V CA -1.961 60.244 62.300 -0.158 0.000 0.838 244 V CB 1.432 33.217 31.823 -0.064 0.000 0.999 244 V HN -0.025 nan 8.190 nan 0.000 0.447 245 P HA -0.137 nan 4.420 nan 0.000 0.217 245 P C 1.769 179.022 177.300 -0.078 0.000 1.148 245 P CA 1.920 64.966 63.100 -0.091 0.000 0.834 245 P CB 0.261 31.915 31.700 -0.077 0.000 0.783 246 S N -0.708 114.950 115.700 -0.070 0.000 2.348 246 S HA -0.122 4.348 4.470 0.000 0.000 0.221 246 S C 1.963 176.524 174.600 -0.065 0.000 1.033 246 S CA 1.564 59.731 58.200 -0.055 0.000 1.010 246 S CB -1.340 61.836 63.200 -0.040 0.000 0.891 246 S HN 0.003 nan 8.310 nan 0.000 0.442 247 V N 2.245 122.115 119.914 -0.074 0.000 2.626 247 V HA -0.141 3.980 4.120 0.000 0.000 0.252 247 V C 2.578 178.586 176.094 -0.144 0.000 1.067 247 V CA 1.329 63.574 62.300 -0.092 0.000 1.081 247 V CB -1.478 30.295 31.823 -0.084 0.000 0.686 247 V HN 0.518 nan 8.190 nan 0.000 0.468 248 A N 1.480 124.205 122.820 -0.158 0.000 1.851 248 A HA -0.266 4.054 4.320 0.000 0.000 0.216 248 A C 2.291 179.782 177.584 -0.155 0.000 1.195 248 A CA 1.948 53.862 52.037 -0.204 0.000 0.622 248 A CB -0.585 18.326 19.000 -0.149 0.000 0.831 248 A HN 0.741 nan 8.150 nan 0.000 0.444 249 E N -0.998 119.142 120.200 -0.099 0.000 2.268 249 E HA -0.191 4.159 4.350 0.000 0.000 0.195 249 E C 1.719 178.276 176.600 -0.070 0.000 0.995 249 E CA 1.052 57.410 56.400 -0.072 0.000 0.836 249 E CB -0.123 29.547 29.700 -0.050 0.000 0.763 249 E HN 0.372 nan 8.360 nan 0.000 0.491 250 K N 1.495 121.848 120.400 -0.079 0.000 1.992 250 K HA 0.007 4.327 4.320 0.000 0.000 0.210 250 K C 2.039 178.591 176.600 -0.079 0.000 1.036 250 K CA 1.109 57.356 56.287 -0.067 0.000 0.946 250 K CB -0.191 32.273 32.500 -0.059 0.000 0.742 250 K HN 0.048 nan 8.250 nan 0.000 0.442 251 K N -0.127 120.207 120.400 -0.109 0.000 2.362 251 K HA -0.010 4.310 4.320 0.000 0.000 0.200 251 K C 0.131 176.648 176.600 -0.139 0.000 1.046 251 K CA 0.680 56.895 56.287 -0.120 0.000 0.952 251 K CB 0.284 32.696 32.500 -0.148 0.000 0.753 251 K HN 0.173 nan 8.250 nan 0.000 0.466 252 A N 1.529 124.254 122.820 -0.159 0.000 2.778 252 A HA 0.174 4.494 4.320 0.000 0.000 0.249 252 A C -2.779 174.753 177.584 -0.086 0.000 1.317 252 A CA -1.063 50.899 52.037 -0.125 0.000 1.170 252 A CB 0.088 18.980 19.000 -0.179 0.000 1.341 252 A HN -0.081 nan 8.150 nan 0.000 0.785 253 P HA 0.419 nan 4.420 nan 0.000 0.286 253 P C -0.420 176.880 177.300 -0.000 0.000 1.293 253 P CA 0.534 63.616 63.100 -0.030 0.000 0.770 253 P CB 0.306 31.988 31.700 -0.030 0.000 1.206 254 D N -2.442 117.962 120.400 0.006 0.000 2.705 254 D HA -0.111 4.529 4.640 0.000 0.000 0.240 254 D C -0.604 175.718 176.300 0.037 0.000 1.137 254 D CA 1.295 55.303 54.000 0.015 0.000 0.677 254 D CB -1.764 39.041 40.800 0.009 0.000 1.049 254 D HN 0.398 nan 8.370 nan 0.000 0.427 255 S N -1.094 114.638 115.700 0.054 0.000 2.566 255 S HA 0.320 4.790 4.470 0.000 0.000 0.273 255 S C 0.944 175.589 174.600 0.074 0.000 1.157 255 S CA -0.708 57.550 58.200 0.097 0.000 0.938 255 S CB 1.530 64.874 63.200 0.241 0.000 1.087 255 S HN 0.125 nan 8.310 nan 0.000 0.474 256 E N 2.463 122.683 120.200 0.035 0.000 2.114 256 E HA -0.147 4.203 4.350 0.000 0.000 0.199 256 E C 0.299 176.915 176.600 0.027 0.000 1.008 256 E CA 1.174 57.580 56.400 0.010 0.000 0.810 256 E CB -0.048 29.637 29.700 -0.025 0.000 0.739 256 E HN 0.528 nan 8.360 nan 0.000 0.456 257 I N 2.222 122.829 120.570 0.062 0.000 2.372 257 I HA -0.006 4.164 4.170 0.000 0.000 0.298 257 I C 0.162 176.376 176.117 0.163 0.000 1.137 257 I CA 0.468 61.836 61.300 0.112 0.000 1.314 257 I CB 0.296 38.389 38.000 0.155 0.000 1.444 257 I HN -0.055 nan 8.210 nan 0.000 0.541 258 K N 4.866 125.301 120.400 0.059 0.000 2.758 258 K HA 0.290 4.610 4.320 0.000 0.000 0.250 258 K C 1.116 177.705 176.600 -0.018 0.000 1.268 258 K CA -0.108 56.186 56.287 0.013 0.000 1.228 258 K CB 0.128 32.627 32.500 -0.002 0.000 1.715 258 K HN 0.855 nan 8.250 nan 0.000 0.334 259 G N 2.767 111.555 108.800 -0.019 0.000 2.233 259 G HA2 -0.265 3.695 3.960 0.000 0.000 0.270 259 G HA3 -0.265 3.695 3.960 0.000 0.000 0.270 259 G C -0.038 174.824 174.900 -0.063 0.000 1.011 259 G CA 0.811 45.873 45.100 -0.063 0.000 0.762 259 G HN 0.715 nan 8.290 nan 0.000 0.511 260 D N -0.849 119.534 120.400 -0.027 0.000 2.891 260 D HA 0.563 5.203 4.640 0.000 0.000 0.312 260 D C 0.758 177.049 176.300 -0.015 0.000 1.354 260 D CA 0.136 54.127 54.000 -0.015 0.000 0.838 260 D CB 0.061 40.860 40.800 -0.001 0.000 1.117 260 D HN 0.740 nan 8.370 nan 0.000 0.473 261 A N 1.064 123.824 122.820 -0.101 0.000 2.401 261 A HA 0.384 4.704 4.320 0.000 0.000 0.259 261 A C 0.844 178.284 177.584 -0.240 0.000 1.103 261 A CA -0.540 51.303 52.037 -0.323 0.000 0.789 261 A CB 0.004 18.569 19.000 -0.726 0.000 1.035 261 A HN 0.536 nan 8.150 nan 0.000 0.491 262 N N 0.494 119.150 118.700 -0.074 0.000 2.194 262 N HA 0.313 5.053 4.740 0.000 0.000 0.231 262 N C -1.126 174.605 175.510 0.368 0.000 1.247 262 N CA -0.280 52.995 53.050 0.375 0.000 0.884 262 N CB 0.988 39.694 38.487 0.364 0.000 1.146 262 N HN 0.214 nan 8.380 nan 0.000 0.516 263 V N 1.697 121.629 119.914 0.030 0.000 2.614 263 V HA 0.347 4.467 4.120 0.000 0.000 0.281 263 V C -1.592 174.475 176.094 -0.045 0.000 1.031 263 V CA -0.644 61.760 62.300 0.172 0.000 0.899 263 V CB 0.527 32.402 31.823 0.087 0.000 1.037 263 V HN 0.094 nan 8.190 nan 0.000 0.456 264 F N 3.575 123.619 119.950 0.157 0.000 2.361 264 F HA 0.533 5.060 4.527 0.000 0.000 0.364 264 F C 0.289 176.105 175.800 0.026 0.000 1.117 264 F CA -1.101 56.886 58.000 -0.023 0.000 1.071 264 F CB 1.590 40.467 39.000 -0.206 0.000 1.188 264 F HN 0.182 nan 8.300 nan 0.000 0.464 265 V N 5.220 125.185 119.914 0.085 0.000 2.389 265 V HA 0.146 4.266 4.120 0.000 0.000 0.264 265 V C 0.146 176.277 176.094 0.062 0.000 1.049 265 V CA -0.543 61.834 62.300 0.127 0.000 0.932 265 V CB -0.460 31.385 31.823 0.038 0.000 1.011 265 V HN 0.370 nan 8.190 nan 0.000 0.475 266 F N 7.598 127.527 119.950 -0.037 0.000 2.450 266 F HA 0.314 4.841 4.527 0.000 0.000 0.339 266 F C -0.561 175.222 175.800 -0.029 0.000 1.146 266 F CA -1.931 56.038 58.000 -0.052 0.000 1.267 266 F CB 0.348 39.298 39.000 -0.083 0.000 1.178 266 F HN 0.338 nan 8.300 nan 0.000 0.585 267 P HA -0.000 nan 4.420 nan 0.000 0.231 267 P C -0.315 177.033 177.300 0.079 0.000 1.168 267 P CA 0.760 63.891 63.100 0.050 0.000 0.779 267 P CB 0.559 32.260 31.700 0.002 0.000 0.844 268 S N -1.942 113.830 115.700 0.120 0.000 2.595 268 S HA 0.202 4.672 4.470 0.000 0.000 0.270 268 S C 0.312 174.961 174.600 0.083 0.000 1.145 268 S CA -0.765 57.488 58.200 0.088 0.000 0.825 268 S CB 0.586 63.829 63.200 0.072 0.000 1.107 268 S HN -0.125 nan 8.310 nan 0.000 0.461 269 L N 1.844 123.097 121.223 0.050 0.000 2.079 269 L HA 0.088 4.428 4.340 0.000 0.000 0.210 269 L C 2.347 179.219 176.870 0.003 0.000 1.081 269 L CA 2.142 56.995 54.840 0.022 0.000 0.752 269 L CB -0.966 41.109 42.059 0.027 0.000 0.896 269 L HN 0.898 nan 8.230 nan 0.000 0.433 270 E N -0.669 119.542 120.200 0.019 0.000 2.153 270 E HA -0.206 4.144 4.350 0.000 0.000 0.194 270 E C 2.090 178.692 176.600 0.003 0.000 0.988 270 E CA 1.086 57.489 56.400 0.005 0.000 0.811 270 E CB -0.220 29.489 29.700 0.016 0.000 0.746 270 E HN 0.680 nan 8.360 nan 0.000 0.466 271 A N 0.984 123.838 122.820 0.056 0.000 1.903 271 A HA 0.043 4.363 4.320 0.000 0.000 0.213 271 A C 2.410 180.053 177.584 0.099 0.000 1.185 271 A CA 1.235 53.355 52.037 0.138 0.000 0.628 271 A CB -0.781 18.358 19.000 0.232 0.000 0.830 271 A HN 0.326 nan 8.150 nan 0.000 0.446 272 G N 0.043 108.802 108.800 -0.068 0.000 2.408 272 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 272 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 272 G C 1.567 176.144 174.900 -0.538 0.000 1.150 272 G CA 1.103 45.780 45.100 -0.705 0.000 0.776 272 G HN 0.558 nan 8.290 nan 0.000 0.542 273 N N 0.851 119.404 118.700 -0.245 0.000 2.109 273 N HA -0.042 4.698 4.740 0.000 0.000 0.188 273 N C 2.355 177.664 175.510 -0.335 0.000 1.034 273 N CA 0.920 53.859 53.050 -0.185 0.000 0.846 273 N CB -0.179 38.262 38.487 -0.077 0.000 1.010 273 N HN 0.322 nan 8.380 nan 0.000 0.425 274 I N 0.962 121.388 120.570 -0.239 0.000 2.423 274 I HA -0.160 4.010 4.170 0.000 0.000 0.254 274 I C 2.453 178.405 176.117 -0.276 0.000 1.151 274 I CA 0.969 62.124 61.300 -0.241 0.000 1.421 274 I CB -0.726 37.193 38.000 -0.134 0.000 1.079 274 I HN 0.215 nan 8.210 nan 0.000 0.431 275 G N 1.553 110.193 108.800 -0.268 0.000 2.524 275 G HA2 -0.339 3.621 3.960 0.000 0.000 0.215 275 G HA3 -0.339 3.621 3.960 0.000 0.000 0.215 275 G C 1.567 176.370 174.900 -0.163 0.000 1.239 275 G CA 1.123 46.100 45.100 -0.205 0.000 0.798 275 G HN 0.516 nan 8.290 nan 0.000 0.557 276 Y N 1.359 121.511 120.300 -0.247 0.000 2.256 276 Y HA 0.000 4.550 4.550 0.000 0.000 0.288 276 Y C 2.479 178.260 175.900 -0.198 0.000 1.155 276 Y CA 1.835 59.832 58.100 -0.171 0.000 1.203 276 Y CB -0.346 37.815 38.460 -0.497 0.000 0.980 276 Y HN 0.161 nan 8.280 nan 0.000 0.530 277 K N 0.494 120.295 120.400 -1.000 0.000 2.148 277 K HA -0.034 4.286 4.320 0.000 0.000 0.204 277 K C 2.075 178.485 176.600 -0.317 0.000 1.050 277 K CA 1.607 57.433 56.287 -0.767 0.000 0.942 277 K CB -0.172 31.862 32.500 -0.777 0.000 0.724 277 K HN 0.426 nan 8.250 nan 0.000 0.446 278 I N 0.843 121.261 120.570 -0.253 0.000 2.353 278 I HA -0.201 3.969 4.170 0.000 0.000 0.248 278 I C 2.430 178.480 176.117 -0.111 0.000 1.119 278 I CA 0.662 61.868 61.300 -0.156 0.000 1.417 278 I CB -0.281 37.627 38.000 -0.153 0.000 1.078 278 I HN 0.107 nan 8.210 nan 0.000 0.421 279 A N 0.157 122.902 122.820 -0.125 0.000 1.940 279 A HA -0.291 4.029 4.320 0.000 0.000 0.219 279 A C 2.262 179.847 177.584 0.002 0.000 1.176 279 A CA 1.981 53.939 52.037 -0.131 0.000 0.631 279 A CB -0.595 18.273 19.000 -0.221 0.000 0.814 279 A HN 0.539 nan 8.150 nan 0.000 0.446 280 Q N -1.201 118.606 119.800 0.013 0.000 1.961 280 Q HA -0.122 4.218 4.340 0.000 0.000 0.197 280 Q C 2.121 178.163 176.000 0.070 0.000 0.977 280 Q CA 1.049 56.907 55.803 0.093 0.000 0.830 280 Q CB -0.087 28.716 28.738 0.108 0.000 0.896 280 Q HN 0.388 nan 8.270 nan 0.000 0.437 281 R N 0.012 120.519 120.500 0.011 0.000 2.237 281 R HA 0.055 4.395 4.340 0.000 0.000 0.219 281 R C 1.799 178.108 176.300 0.014 0.000 1.080 281 R CA 0.894 56.999 56.100 0.008 0.000 0.995 281 R CB -0.063 30.223 30.300 -0.023 0.000 0.875 281 R HN 0.374 nan 8.270 nan 0.000 0.462 282 L N -2.849 118.384 121.223 0.017 0.000 2.526 282 L HA 0.261 4.601 4.340 0.000 0.000 0.210 282 L C 1.775 178.690 176.870 0.076 0.000 1.048 282 L CA 0.760 55.615 54.840 0.027 0.000 0.852 282 L CB -0.177 41.881 42.059 -0.002 0.000 1.128 282 L HN 0.218 nan 8.230 nan 0.000 0.482 283 G N -0.512 108.366 108.800 0.129 0.000 2.920 283 G HA2 -0.106 3.855 3.960 0.000 0.000 0.208 283 G HA3 -0.106 3.855 3.960 0.000 0.000 0.208 283 G C 0.382 175.467 174.900 0.308 0.000 1.159 283 G CA -0.192 45.082 45.100 0.289 0.000 0.784 283 G HN 0.454 nan 8.290 nan 0.000 0.535 284 N N -0.649 118.152 118.700 0.168 0.000 2.716 284 N HA -0.171 4.569 4.740 0.000 0.000 0.250 284 N C -0.649 174.897 175.510 0.060 0.000 1.033 284 N CA 0.899 54.000 53.050 0.084 0.000 0.727 284 N CB -1.477 37.023 38.487 0.021 0.000 0.950 284 N HN 0.340 nan 8.380 nan 0.000 0.541 285 F N 0.945 120.896 119.950 0.002 0.000 2.397 285 F HA 0.256 4.783 4.527 0.000 0.000 0.331 285 F C 1.271 177.065 175.800 -0.010 0.000 1.090 285 F CA -0.630 57.362 58.000 -0.012 0.000 1.065 285 F CB 0.997 39.977 39.000 -0.033 0.000 1.184 285 F HN -0.099 nan 8.300 nan 0.000 0.499 286 E N 1.934 122.216 120.200 0.137 0.000 2.259 286 E HA 0.547 4.897 4.350 0.000 0.000 0.281 286 E C -0.901 175.760 176.600 0.102 0.000 1.027 286 E CA -0.572 55.882 56.400 0.091 0.000 0.838 286 E CB 1.193 30.911 29.700 0.030 0.000 1.066 286 E HN 0.555 nan 8.360 nan 0.000 0.401 287 A N 3.190 126.080 122.820 0.117 0.000 2.304 287 A HA 0.367 4.687 4.320 0.000 0.000 0.314 287 A C -0.554 177.079 177.584 0.082 0.000 1.187 287 A CA -0.672 51.433 52.037 0.112 0.000 0.810 287 A CB 1.089 20.228 19.000 0.233 0.000 1.183 287 A HN 0.442 nan 8.150 nan 0.000 0.487 288 V N 3.675 123.587 119.914 -0.003 0.000 2.372 288 V HA 0.389 4.509 4.120 0.000 0.000 0.261 288 V C 1.461 177.375 176.094 -0.300 0.000 1.055 288 V CA 0.481 62.761 62.300 -0.032 0.000 0.930 288 V CB 0.314 32.137 31.823 -0.001 0.000 1.031 288 V HN 1.237 nan 8.190 nan 0.000 0.479 289 G N 8.206 116.824 108.800 -0.304 0.000 3.597 289 G HA2 -0.071 3.889 3.960 0.000 0.000 0.243 289 G HA3 -0.071 3.889 3.960 0.000 0.000 0.243 289 G C -2.031 172.238 174.900 -1.052 0.000 1.275 289 G CA -0.565 44.177 45.100 -0.596 0.000 0.878 289 G HN 0.632 nan 8.290 nan 0.000 0.611 290 P HA 0.049 nan 4.420 nan 0.000 0.258 290 P C -0.274 176.814 177.300 -0.354 0.000 1.187 290 P CA 0.661 63.321 63.100 -0.734 0.000 0.767 290 P CB 0.290 31.838 31.700 -0.253 0.000 0.770 291 I N 5.008 125.416 120.570 -0.269 0.000 2.371 291 I HA 0.192 4.362 4.170 0.000 0.000 0.282 291 I C 1.021 177.119 176.117 -0.032 0.000 1.031 291 I CA -0.954 60.288 61.300 -0.098 0.000 1.180 291 I CB 0.720 38.711 38.000 -0.015 0.000 1.336 291 I HN 0.148 nan 8.210 nan 0.000 0.467 292 L N 6.564 127.770 121.223 -0.028 0.000 2.483 292 L HA 0.104 4.444 4.340 0.000 0.000 0.277 292 L C 0.315 177.193 176.870 0.013 0.000 1.248 292 L CA 0.349 55.187 54.840 -0.004 0.000 0.825 292 L CB 0.155 42.203 42.059 -0.017 0.000 1.096 292 L HN 0.652 nan 8.230 nan 0.000 0.512 293 Q N -0.129 119.684 119.800 0.021 0.000 2.522 293 Q HA 0.521 4.861 4.340 0.000 0.000 0.285 293 Q C 0.091 176.104 176.000 0.023 0.000 0.982 293 Q CA -0.377 55.444 55.803 0.029 0.000 0.805 293 Q CB 1.858 30.627 28.738 0.051 0.000 1.457 293 Q HN 0.727 nan 8.270 nan 0.000 0.394 294 G N 0.170 108.982 108.800 0.021 0.000 2.176 294 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 294 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 294 G C -0.052 174.853 174.900 0.008 0.000 0.979 294 G CA 0.320 45.430 45.100 0.016 0.000 0.641 294 G HN 0.444 nan 8.290 nan 0.000 0.530 295 L N 0.095 121.319 121.223 0.002 0.000 2.475 295 L HA 0.313 4.653 4.340 0.000 0.000 0.253 295 L C 1.779 178.650 176.870 0.002 0.000 1.198 295 L CA -0.754 54.084 54.840 -0.003 0.000 0.814 295 L CB 0.183 42.233 42.059 -0.014 0.000 1.134 295 L HN -0.019 nan 8.230 nan 0.000 0.478 296 N N 0.430 119.135 118.700 0.008 0.000 2.188 296 N HA -0.014 4.726 4.740 0.000 0.000 0.184 296 N C -0.174 175.346 175.510 0.016 0.000 1.018 296 N CA 1.352 54.415 53.050 0.021 0.000 0.858 296 N CB 0.080 38.596 38.487 0.049 0.000 0.989 296 N HN 0.413 nan 8.380 nan 0.000 0.426 297 M N -0.610 118.995 119.600 0.008 0.000 2.433 297 M HA 0.353 4.833 4.480 0.000 0.000 0.290 297 M C -2.648 173.637 176.300 -0.026 0.000 1.173 297 M CA -1.790 53.507 55.300 -0.006 0.000 0.905 297 M CB 2.693 35.295 32.600 0.004 0.000 1.692 297 M HN -0.296 nan 8.290 nan 0.000 0.462 298 P HA 0.063 nan 4.420 nan 0.000 0.257 298 P C -1.260 175.995 177.300 -0.075 0.000 1.162 298 P CA 0.114 63.182 63.100 -0.054 0.000 0.762 298 P CB 0.185 31.846 31.700 -0.064 0.000 0.753 299 V N 4.980 124.851 119.914 -0.072 0.000 2.733 299 V HA 0.442 4.562 4.120 0.000 0.000 0.306 299 V C -0.372 175.673 176.094 -0.081 0.000 1.084 299 V CA -0.554 61.692 62.300 -0.091 0.000 0.905 299 V CB 2.326 34.098 31.823 -0.085 0.000 1.010 299 V HN 0.487 nan 8.190 nan 0.000 0.424 300 N N 1.931 120.573 118.700 -0.096 0.000 2.277 300 N HA 0.422 5.162 4.740 0.000 0.000 0.286 300 N C -1.669 173.797 175.510 -0.074 0.000 1.140 300 N CA -0.570 52.432 53.050 -0.080 0.000 0.799 300 N CB 3.049 41.489 38.487 -0.078 0.000 1.596 300 N HN 0.849 nan 8.380 nan 0.000 0.473 301 D N 1.083 121.447 120.400 -0.060 0.000 2.344 301 D HA 0.451 5.091 4.640 0.000 0.000 0.239 301 D C -0.563 175.718 176.300 -0.032 0.000 1.064 301 D CA -0.383 53.595 54.000 -0.037 0.000 0.829 301 D CB 0.982 41.769 40.800 -0.022 0.000 1.129 301 D HN 0.266 nan 8.370 nan 0.000 0.506 302 L N 2.000 123.220 121.223 -0.004 0.000 2.399 302 L HA 0.437 4.777 4.340 0.000 0.000 0.265 302 L C 0.572 177.456 176.870 0.023 0.000 1.089 302 L CA -0.903 53.942 54.840 0.008 0.000 0.802 302 L CB 1.532 43.610 42.059 0.032 0.000 1.180 302 L HN 0.334 nan 8.230 nan 0.000 0.454 303 S N 0.267 115.985 115.700 0.029 0.000 2.554 303 S HA 0.425 4.895 4.470 0.000 0.000 0.278 303 S C 0.015 174.639 174.600 0.039 0.000 1.242 303 S CA -0.776 57.450 58.200 0.042 0.000 1.051 303 S CB 0.651 63.886 63.200 0.057 0.000 0.986 303 S HN 0.422 nan 8.310 nan 0.000 0.502 304 R N 1.867 122.389 120.500 0.036 0.000 2.758 304 R HA 0.329 4.669 4.340 0.000 0.000 0.263 304 R C 1.537 177.853 176.300 0.027 0.000 1.010 304 R CA 1.469 57.583 56.100 0.023 0.000 1.114 304 R CB -0.317 29.993 30.300 0.015 0.000 0.985 304 R HN 1.046 nan 8.270 nan 0.000 0.439 305 G N 0.474 109.286 108.800 0.020 0.000 2.249 305 G HA2 -0.322 3.638 3.960 0.000 0.000 0.273 305 G HA3 -0.322 3.638 3.960 0.000 0.000 0.273 305 G C 0.484 175.402 174.900 0.030 0.000 1.036 305 G CA 0.362 45.475 45.100 0.023 0.000 0.824 305 G HN 0.836 nan 8.290 nan 0.000 0.504 306 C N -1.518 117.800 119.300 0.031 0.000 2.644 306 C HA 0.796 5.256 4.460 0.000 0.000 0.330 306 C C 0.972 175.980 174.990 0.030 0.000 1.606 306 C CA -1.212 57.827 59.018 0.035 0.000 2.115 306 C CB 0.913 28.674 27.740 0.036 0.000 1.990 306 C HN 0.591 nan 8.230 nan 0.000 0.581 307 N N -0.393 118.326 118.700 0.030 0.000 2.466 307 N HA 0.398 5.138 4.740 0.000 0.000 0.294 307 N C 0.811 176.334 175.510 0.023 0.000 1.129 307 N CA 0.276 53.340 53.050 0.023 0.000 0.931 307 N CB 1.984 40.484 38.487 0.021 0.000 1.193 307 N HN 0.878 nan 8.380 nan 0.000 0.500 308 A N 2.013 124.841 122.820 0.014 0.000 2.067 308 A HA -0.108 4.212 4.320 0.000 0.000 0.219 308 A C 1.691 179.292 177.584 0.027 0.000 1.158 308 A CA 1.202 53.250 52.037 0.017 0.000 0.661 308 A CB -0.266 18.735 19.000 0.002 0.000 0.801 308 A HN 0.873 nan 8.150 nan 0.000 0.452 309 E N -0.555 119.648 120.200 0.004 0.000 2.385 309 E HA -0.107 4.243 4.350 0.000 0.000 0.194 309 E C 0.699 177.302 176.600 0.005 0.000 1.013 309 E CA 0.418 56.808 56.400 -0.017 0.000 0.866 309 E CB 0.029 29.681 29.700 -0.080 0.000 0.832 309 E HN 0.489 nan 8.360 nan 0.000 0.500 310 D N 0.249 120.656 120.400 0.013 0.000 2.117 310 D HA -0.130 4.510 4.640 0.000 0.000 0.198 310 D C 2.024 178.341 176.300 0.029 0.000 0.982 310 D CA 0.912 54.917 54.000 0.009 0.000 0.828 310 D CB 0.073 40.889 40.800 0.026 0.000 0.967 310 D HN 0.097 nan 8.370 nan 0.000 0.464 311 V N 0.699 120.654 119.914 0.068 0.000 2.343 311 V HA -0.279 3.841 4.120 0.000 0.000 0.247 311 V C 2.253 178.428 176.094 0.134 0.000 1.051 311 V CA 1.477 63.846 62.300 0.115 0.000 1.036 311 V CB -0.843 31.058 31.823 0.130 0.000 0.654 311 V HN 0.194 nan 8.190 nan 0.000 0.451 312 Y N 1.688 121.974 120.300 -0.023 0.000 2.128 312 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 312 Y C 2.670 178.501 175.900 -0.116 0.000 1.154 312 Y CA 2.208 60.277 58.100 -0.052 0.000 1.149 312 Y CB -0.175 38.230 38.460 -0.092 0.000 0.976 312 Y HN 0.275 nan 8.280 nan 0.000 0.505 313 N N 0.392 119.120 118.700 0.047 0.000 2.142 313 N HA -0.194 4.546 4.740 0.000 0.000 0.186 313 N C 2.030 177.457 175.510 -0.138 0.000 1.023 313 N CA 1.362 54.256 53.050 -0.260 0.000 0.852 313 N CB -0.603 37.408 38.487 -0.794 0.000 0.998 313 N HN 0.412 nan 8.380 nan 0.000 0.424 314 L N 1.129 122.319 121.223 -0.055 0.000 2.042 314 L HA -0.193 4.148 4.340 0.000 0.000 0.210 314 L C 2.294 179.135 176.870 -0.048 0.000 1.076 314 L CA 1.237 56.067 54.840 -0.018 0.000 0.749 314 L CB -0.418 41.631 42.059 -0.017 0.000 0.893 314 L HN 0.119 nan 8.230 nan 0.000 0.432 315 A N -0.119 122.667 122.820 -0.056 0.000 1.908 315 A HA -0.233 4.087 4.320 0.000 0.000 0.218 315 A C 2.159 179.674 177.584 -0.115 0.000 1.181 315 A CA 1.612 53.599 52.037 -0.084 0.000 0.627 315 A CB -0.700 18.309 19.000 0.015 0.000 0.818 315 A HN 0.440 nan 8.150 nan 0.000 0.445 316 L N -0.682 120.460 121.223 -0.135 0.000 2.017 316 L HA -0.194 4.146 4.340 0.000 0.000 0.208 316 L C 2.551 179.388 176.870 -0.055 0.000 1.073 316 L CA 1.433 56.214 54.840 -0.098 0.000 0.745 316 L CB -0.507 41.521 42.059 -0.052 0.000 0.894 316 L HN 0.391 nan 8.230 nan 0.000 0.432 317 I N -0.594 119.968 120.570 -0.013 0.000 2.179 317 I HA -0.298 3.872 4.170 0.000 0.000 0.242 317 I C 2.519 178.602 176.117 -0.057 0.000 1.088 317 I CA 1.722 63.011 61.300 -0.018 0.000 1.357 317 I CB -0.585 37.477 38.000 0.103 0.000 1.051 317 I HN 0.309 nan 8.210 nan 0.000 0.409 318 T N 0.893 115.411 114.554 -0.061 0.000 2.684 318 T HA -0.190 4.160 4.350 0.000 0.000 0.267 318 T C 1.990 176.638 174.700 -0.088 0.000 1.036 318 T CA 1.517 63.566 62.100 -0.084 0.000 1.148 318 T CB -0.398 68.393 68.868 -0.128 0.000 0.863 318 T HN 0.493 nan 8.240 nan 0.000 0.436 319 A N 1.112 123.878 122.820 -0.091 0.000 2.067 319 A HA 0.307 4.627 4.320 0.000 0.000 0.219 319 A C 2.562 180.103 177.584 -0.071 0.000 1.158 319 A CA 1.514 53.503 52.037 -0.079 0.000 0.661 319 A CB -0.854 18.100 19.000 -0.076 0.000 0.801 319 A HN 0.513 nan 8.150 nan 0.000 0.452 320 A N -0.406 122.365 122.820 -0.082 0.000 1.855 320 A HA -0.180 4.140 4.320 0.000 0.000 0.215 320 A C 2.070 179.606 177.584 -0.079 0.000 1.191 320 A CA 1.460 53.441 52.037 -0.093 0.000 0.613 320 A CB -0.630 18.282 19.000 -0.146 0.000 0.829 320 A HN 0.587 nan 8.150 nan 0.000 0.442 321 Q N -0.520 119.236 119.800 -0.074 0.000 2.197 321 Q HA -0.187 4.153 4.340 0.000 0.000 0.207 321 Q C 2.320 178.295 176.000 -0.042 0.000 0.984 321 Q CA 1.409 57.182 55.803 -0.050 0.000 0.869 321 Q CB -0.397 28.318 28.738 -0.038 0.000 0.906 321 Q HN 0.706 nan 8.270 nan 0.000 0.426 322 A N 0.816 123.607 122.820 -0.048 0.000 1.872 322 A HA -0.015 4.305 4.320 0.000 0.000 0.214 322 A C 1.309 178.871 177.584 -0.035 0.000 1.187 322 A CA 0.297 52.309 52.037 -0.042 0.000 0.614 322 A CB -0.561 18.409 19.000 -0.049 0.000 0.826 322 A HN 0.211 nan 8.150 nan 0.000 0.442 323 L N 0.000 121.199 121.223 -0.039 0.000 2.949 323 L HA 0.000 4.340 4.340 0.000 0.000 0.249 323 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 323 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502