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 1yz9_1_B DATA FIRST_RESID 3 DATA SEQUENCE MLEQLEKKLG YTFKDKSLLE KALTHVSYSK KEHYETLEFL GDALVNFFIV DATA SEQUENCE DLLVQYSPNK REGFLSPLKA YLISEEFFNL LAQKLELHKF IRIKRGKINE DATA SEQUENCE TIIGDVFQAL WAAVYIDSGR DANFTRELFY KLFKEDILSA IKEGRVKKDY DATA SEQUENCE KTILQEITQK RWKERPEYRL ISVEGPHHKK KFIVEAKIKE YRTLGEGKSK DATA SEQUENCE KEAEQRAAEE LIKLLEES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.375 176.300 0.125 0.000 1.140 3 M CA 0.000 55.396 55.300 0.160 0.000 0.988 3 M CB 0.000 32.747 32.600 0.246 0.000 1.302 4 L N 1.843 123.073 121.223 0.012 0.000 2.012 4 L HA -0.126 4.246 4.340 0.054 0.000 0.210 4 L C 2.031 178.812 176.870 -0.149 0.000 1.073 4 L CA 2.291 57.062 54.840 -0.116 0.000 0.748 4 L CB -0.331 41.665 42.059 -0.106 0.000 0.891 4 L HN 0.278 nan 8.230 nan 0.000 0.431 5 E N -1.379 118.780 120.200 -0.069 0.000 2.265 5 E HA -0.287 4.095 4.350 0.054 0.000 0.196 5 E C 2.069 178.636 176.600 -0.054 0.000 0.996 5 E CA 0.924 57.290 56.400 -0.056 0.000 0.832 5 E CB -0.007 29.679 29.700 -0.024 0.000 0.756 5 E HN 0.579 nan 8.360 nan 0.000 0.491 6 Q N 0.354 120.138 119.800 -0.026 0.000 2.083 6 Q HA -0.163 4.209 4.340 0.054 0.000 0.198 6 Q C 2.209 178.147 176.000 -0.104 0.000 0.969 6 Q CA 0.769 56.593 55.803 0.034 0.000 0.838 6 Q CB 0.071 28.947 28.738 0.229 0.000 0.900 6 Q HN 0.214 nan 8.270 nan 0.000 0.436 7 L N 1.124 122.051 121.223 -0.493 0.000 2.044 7 L HA -0.106 4.266 4.340 0.054 0.000 0.205 7 L C 1.718 178.410 176.870 -0.296 0.000 1.075 7 L CA 1.862 56.258 54.840 -0.739 0.000 0.747 7 L CB -0.440 40.828 42.059 -1.319 0.000 0.903 7 L HN 0.197 nan 8.230 nan 0.000 0.435 8 E N -0.382 119.696 120.200 -0.203 0.000 2.160 8 E HA -0.312 4.071 4.350 0.054 0.000 0.195 8 E C 2.065 178.651 176.600 -0.023 0.000 0.991 8 E CA 1.491 57.861 56.400 -0.050 0.000 0.810 8 E CB -0.114 29.570 29.700 -0.027 0.000 0.742 8 E HN 0.498 nan 8.360 nan 0.000 0.466 9 K N 1.508 121.885 120.400 -0.039 0.000 2.031 9 K HA -0.119 4.233 4.320 0.054 0.000 0.205 9 K C 1.883 178.485 176.600 0.003 0.000 1.049 9 K CA 1.147 57.429 56.287 -0.008 0.000 0.939 9 K CB 0.167 32.667 32.500 0.000 0.000 0.717 9 K HN -0.109 nan 8.250 nan 0.000 0.438 10 K N 0.483 120.882 120.400 -0.002 0.000 2.097 10 K HA -0.114 4.238 4.320 0.054 0.000 0.206 10 K C 2.070 178.677 176.600 0.012 0.000 1.049 10 K CA 1.327 57.626 56.287 0.019 0.000 0.933 10 K CB -0.103 32.428 32.500 0.052 0.000 0.717 10 K HN 0.187 nan 8.250 nan 0.000 0.442 11 L N -0.333 120.893 121.223 0.006 0.000 2.156 11 L HA -0.036 4.336 4.340 0.054 0.000 0.208 11 L C 1.189 178.095 176.870 0.059 0.000 1.095 11 L CA 0.870 55.726 54.840 0.027 0.000 0.770 11 L CB -0.284 41.783 42.059 0.013 0.000 0.914 11 L HN 0.524 nan 8.230 nan 0.000 0.439 12 G N -0.839 107.998 108.800 0.061 0.000 2.149 12 G HA2 -0.337 3.655 3.960 0.054 0.000 0.235 12 G HA3 -0.337 3.655 3.960 0.054 0.000 0.235 12 G C -0.315 174.685 174.900 0.167 0.000 1.018 12 G CA 0.153 45.298 45.100 0.075 0.000 0.728 12 G HN 0.319 nan 8.290 nan 0.000 0.508 13 Y N 0.413 120.724 120.300 0.019 0.000 2.441 13 Y HA 0.583 5.163 4.550 0.050 0.000 0.334 13 Y C -0.231 175.698 175.900 0.048 0.000 1.061 13 Y CA -0.480 57.643 58.100 0.038 0.000 1.032 13 Y CB 1.533 40.001 38.460 0.013 0.000 1.266 13 Y HN 0.153 nan 8.280 nan 0.000 0.441 14 T N 7.051 121.178 114.554 -0.711 0.000 2.767 14 T HA 0.396 4.778 4.350 0.054 0.000 0.288 14 T C -0.673 173.555 174.700 -0.788 0.000 0.963 14 T CA -0.200 61.602 62.100 -0.498 0.000 1.019 14 T CB 0.099 68.797 68.868 -0.283 0.000 0.923 14 T HN 0.363 nan 8.240 nan 0.000 0.468 15 F N 2.139 121.819 119.950 -0.449 0.000 2.429 15 F HA 0.292 4.849 4.527 0.050 0.000 0.348 15 F C 1.720 177.424 175.800 -0.161 0.000 1.109 15 F CA -0.352 57.509 58.000 -0.231 0.000 1.232 15 F CB 0.964 39.930 39.000 -0.057 0.000 1.157 15 F HN 0.526 nan 8.300 nan 0.000 0.564 16 K N 0.236 120.654 120.400 0.029 0.000 2.211 16 K HA -0.040 4.312 4.320 0.054 0.000 0.201 16 K C -0.115 176.529 176.600 0.073 0.000 1.052 16 K CA 0.794 57.089 56.287 0.013 0.000 0.973 16 K CB 0.160 32.651 32.500 -0.016 0.000 0.766 16 K HN 0.412 nan 8.250 nan 0.000 0.466 17 D N 0.893 121.390 120.400 0.163 0.000 2.438 17 D HA 0.079 4.752 4.640 0.054 0.000 0.257 17 D C 0.469 176.864 176.300 0.159 0.000 1.148 17 D CA -0.168 53.915 54.000 0.139 0.000 0.902 17 D CB 0.740 41.616 40.800 0.127 0.000 1.062 17 D HN -0.203 nan 8.370 nan 0.000 0.518 18 K N 1.054 121.497 120.400 0.071 0.000 2.211 18 K HA -0.125 4.227 4.320 0.054 0.000 0.204 18 K C 1.610 178.167 176.600 -0.072 0.000 1.047 18 K CA 0.408 56.676 56.287 -0.032 0.000 0.935 18 K CB -0.271 32.206 32.500 -0.038 0.000 0.728 18 K HN 0.279 nan 8.250 nan 0.000 0.452 19 S N 1.135 116.828 115.700 -0.011 0.000 2.399 19 S HA -0.111 4.391 4.470 0.054 0.000 0.231 19 S C 1.819 176.411 174.600 -0.014 0.000 1.022 19 S CA 0.577 58.771 58.200 -0.009 0.000 0.983 19 S CB -0.078 63.132 63.200 0.018 0.000 0.803 19 S HN 0.206 nan 8.310 nan 0.000 0.480 20 L N 1.438 122.671 121.223 0.017 0.000 2.072 20 L HA 0.174 4.546 4.340 0.054 0.000 0.205 20 L C 2.123 178.939 176.870 -0.090 0.000 1.079 20 L CA 1.538 56.408 54.840 0.050 0.000 0.752 20 L CB -0.770 41.414 42.059 0.209 0.000 0.906 20 L HN 0.391 nan 8.230 nan 0.000 0.436 21 L N -0.822 120.165 121.223 -0.393 0.000 2.046 21 L HA -0.238 4.134 4.340 0.054 0.000 0.208 21 L C 2.443 179.109 176.870 -0.339 0.000 1.077 21 L CA 1.571 55.976 54.840 -0.724 0.000 0.747 21 L CB -0.207 41.105 42.059 -1.246 0.000 0.896 21 L HN 0.404 nan 8.230 nan 0.000 0.432 22 E N -0.251 119.812 120.200 -0.229 0.000 2.085 22 E HA -0.315 4.067 4.350 0.054 0.000 0.194 22 E C 2.084 178.643 176.600 -0.069 0.000 0.994 22 E CA 1.421 57.740 56.400 -0.134 0.000 0.801 22 E CB -0.058 29.587 29.700 -0.091 0.000 0.743 22 E HN 0.392 nan 8.360 nan 0.000 0.453 23 K N 0.818 121.200 120.400 -0.030 0.000 2.097 23 K HA -0.127 4.225 4.320 0.054 0.000 0.206 23 K C 2.131 178.786 176.600 0.092 0.000 1.049 23 K CA 1.105 57.416 56.287 0.039 0.000 0.933 23 K CB -0.080 32.453 32.500 0.055 0.000 0.717 23 K HN 0.083 nan 8.250 nan 0.000 0.442 24 A N 1.066 123.914 122.820 0.046 0.000 1.933 24 A HA -0.095 4.257 4.320 0.054 0.000 0.218 24 A C 1.924 179.568 177.584 0.101 0.000 1.175 24 A CA 1.203 53.286 52.037 0.076 0.000 0.628 24 A CB -0.467 18.518 19.000 -0.025 0.000 0.814 24 A HN 0.337 nan 8.150 nan 0.000 0.444 25 L N -0.053 121.188 121.223 0.031 0.000 2.599 25 L HA 0.044 4.416 4.340 0.054 0.000 0.230 25 L C 0.059 176.996 176.870 0.113 0.000 1.141 25 L CA 0.049 54.917 54.840 0.046 0.000 0.877 25 L CB -0.320 41.723 42.059 -0.026 0.000 1.009 25 L HN 0.148 nan 8.230 nan 0.000 0.447 26 T N -0.790 113.861 114.554 0.162 0.000 2.795 26 T HA 0.221 4.604 4.350 0.054 0.000 0.282 26 T C -0.295 174.543 174.700 0.230 0.000 0.980 26 T CA -0.375 61.785 62.100 0.100 0.000 1.012 26 T CB 1.422 70.270 68.868 -0.033 0.000 0.936 26 T HN 0.102 nan 8.240 nan 0.000 0.457 27 H N 2.317 121.447 119.070 0.100 0.000 2.488 27 H HA 0.282 4.871 4.556 0.055 0.000 0.347 27 H C 1.273 176.568 175.328 -0.055 0.000 1.174 27 H CA -0.638 55.397 56.048 -0.022 0.000 1.307 27 H CB 1.510 31.371 29.762 0.166 0.000 1.517 27 H HN 0.432 nan 8.280 nan 0.000 0.554 28 V N 3.424 122.824 119.914 -0.856 0.000 2.380 28 V HA -0.309 3.843 4.120 0.054 0.000 0.251 28 V C 2.237 178.128 176.094 -0.339 0.000 1.063 28 V CA 2.773 64.740 62.300 -0.555 0.000 1.055 28 V CB -0.728 30.814 31.823 -0.468 0.000 0.657 28 V HN 0.891 nan 8.190 nan 0.000 0.455 29 S N -0.739 114.834 115.700 -0.213 0.000 2.348 29 S HA -0.317 4.185 4.470 0.054 0.000 0.221 29 S C 2.000 176.656 174.600 0.094 0.000 1.033 29 S CA 1.856 60.095 58.200 0.064 0.000 1.010 29 S CB -1.133 62.240 63.200 0.289 0.000 0.891 29 S HN 0.728 nan 8.310 nan 0.000 0.442 30 Y N 2.715 123.042 120.300 0.046 0.000 2.256 30 Y HA 0.058 4.642 4.550 0.056 0.000 0.288 30 Y C 1.092 176.977 175.900 -0.024 0.000 1.155 30 Y CA 1.110 59.227 58.100 0.028 0.000 1.203 30 Y CB -0.217 38.284 38.460 0.068 0.000 0.980 30 Y HN 0.417 nan 8.280 nan 0.000 0.530 31 S N 0.023 115.821 115.700 0.162 0.000 2.680 31 S HA 0.266 4.769 4.470 0.054 0.000 0.262 31 S C -0.077 174.422 174.600 -0.169 0.000 1.138 31 S CA -0.879 57.342 58.200 0.034 0.000 1.072 31 S CB 0.568 63.864 63.200 0.159 0.000 1.097 31 S HN 0.225 nan 8.310 nan 0.000 0.468 32 K N 3.103 123.383 120.400 -0.199 0.000 2.555 32 K HA 0.065 4.418 4.320 0.054 0.000 0.193 32 K C 1.164 177.556 176.600 -0.347 0.000 1.032 32 K CA 0.329 56.426 56.287 -0.317 0.000 1.004 32 K CB 0.132 32.520 32.500 -0.187 0.000 0.804 32 K HN 0.567 nan 8.250 nan 0.000 0.496 33 K N 0.484 120.743 120.400 -0.235 0.000 2.502 33 K HA 0.043 4.395 4.320 0.054 0.000 0.211 33 K C -0.177 176.423 176.600 -0.001 0.000 1.259 33 K CA 0.192 56.413 56.287 -0.110 0.000 0.983 33 K CB 1.015 33.486 32.500 -0.048 0.000 1.054 33 K HN -0.155 nan 8.250 nan 0.000 0.572 34 E N 1.952 122.160 120.200 0.014 0.000 3.898 34 E HA 0.096 4.479 4.350 0.054 0.000 0.219 34 E C -1.045 175.665 176.600 0.184 0.000 1.207 34 E CA -0.311 56.165 56.400 0.127 0.000 1.240 34 E CB 0.781 30.530 29.700 0.082 0.000 1.239 34 E HN 0.350 nan 8.360 nan 0.000 0.422 35 H N -0.985 118.042 119.070 -0.072 0.000 2.669 35 H HA 0.204 4.792 4.556 0.053 0.000 0.318 35 H C 0.810 176.084 175.328 -0.091 0.000 1.429 35 H CA -1.104 54.844 56.048 -0.168 0.000 1.460 35 H CB -0.258 29.291 29.762 -0.355 0.000 1.784 35 H HN 0.175 nan 8.280 nan 0.000 0.750 36 Y N -0.714 119.618 120.300 0.054 0.000 2.490 36 Y HA 0.159 4.744 4.550 0.057 0.000 0.281 36 Y C 1.500 177.362 175.900 -0.064 0.000 1.174 36 Y CA -0.058 58.042 58.100 0.000 0.000 1.295 36 Y CB -0.900 37.594 38.460 0.056 0.000 1.062 36 Y HN 0.653 nan 8.280 nan 0.000 0.522 37 E N 1.106 121.170 120.200 -0.225 0.000 2.068 37 E HA -0.308 4.074 4.350 0.054 0.000 0.207 37 E C 2.068 178.689 176.600 0.035 0.000 1.032 37 E CA 2.522 58.846 56.400 -0.126 0.000 0.839 37 E CB -1.203 28.224 29.700 -0.455 0.000 0.758 37 E HN 0.520 nan 8.360 nan 0.000 0.457 38 T N -0.615 113.910 114.554 -0.049 0.000 2.821 38 T HA -0.054 4.328 4.350 0.054 0.000 0.267 38 T C 2.020 176.804 174.700 0.140 0.000 1.046 38 T CA 1.117 63.236 62.100 0.032 0.000 1.139 38 T CB -0.484 68.368 68.868 -0.027 0.000 0.871 38 T HN 0.160 nan 8.240 nan 0.000 0.454 39 L N 0.782 122.083 121.223 0.130 0.000 2.083 39 L HA -0.029 4.343 4.340 0.054 0.000 0.209 39 L C 3.073 180.045 176.870 0.169 0.000 1.083 39 L CA 1.933 56.864 54.840 0.152 0.000 0.752 39 L CB -0.561 41.586 42.059 0.147 0.000 0.899 39 L HN 0.472 nan 8.230 nan 0.000 0.433 40 E N 0.111 120.440 120.200 0.214 0.000 2.051 40 E HA -0.283 4.100 4.350 0.054 0.000 0.192 40 E C 2.199 178.908 176.600 0.183 0.000 0.991 40 E CA 1.374 57.892 56.400 0.197 0.000 0.799 40 E CB -0.147 29.738 29.700 0.307 0.000 0.748 40 E HN 0.361 nan 8.360 nan 0.000 0.449 41 F N 0.893 120.886 119.950 0.072 0.000 2.095 41 F HA -0.221 4.338 4.527 0.054 0.000 0.298 41 F C 2.158 177.975 175.800 0.027 0.000 1.104 41 F CA 1.470 59.498 58.000 0.047 0.000 1.232 41 F CB -0.197 38.823 39.000 0.033 0.000 0.987 41 F HN 0.161 nan 8.300 nan 0.000 0.475 42 L N 0.236 121.602 121.223 0.238 0.000 2.072 42 L HA 0.108 4.481 4.340 0.054 0.000 0.205 42 L C 2.405 179.267 176.870 -0.012 0.000 1.079 42 L CA 2.134 57.042 54.840 0.113 0.000 0.752 42 L CB -1.552 40.597 42.059 0.150 0.000 0.906 42 L HN 0.138 nan 8.230 nan 0.000 0.436 43 G N -0.987 107.824 108.800 0.018 0.000 2.422 43 G HA2 -0.355 3.637 3.960 0.054 0.000 0.218 43 G HA3 -0.355 3.637 3.960 0.054 0.000 0.218 43 G C 1.286 176.137 174.900 -0.082 0.000 1.146 43 G CA 0.928 46.008 45.100 -0.033 0.000 0.769 43 G HN 0.504 nan 8.290 nan 0.000 0.547 44 D N 0.922 121.295 120.400 -0.044 0.000 2.092 44 D HA -0.055 4.617 4.640 0.054 0.000 0.193 44 D C 2.698 178.943 176.300 -0.091 0.000 0.994 44 D CA 1.751 55.735 54.000 -0.026 0.000 0.828 44 D CB -0.389 40.358 40.800 -0.088 0.000 0.963 44 D HN 0.233 nan 8.370 nan 0.000 0.450 45 A N -0.393 122.332 122.820 -0.158 0.000 1.969 45 A HA -0.044 4.308 4.320 0.054 0.000 0.218 45 A C 2.139 179.583 177.584 -0.233 0.000 1.169 45 A CA 1.185 53.122 52.037 -0.166 0.000 0.635 45 A CB -0.754 18.148 19.000 -0.162 0.000 0.810 45 A HN 0.384 nan 8.150 nan 0.000 0.445 46 L N -0.182 120.836 121.223 -0.341 0.000 2.005 46 L HA -0.082 4.290 4.340 0.054 0.000 0.207 46 L C 2.398 178.700 176.870 -0.946 0.000 1.072 46 L CA 1.928 56.387 54.840 -0.635 0.000 0.744 46 L CB -0.567 41.101 42.059 -0.650 0.000 0.895 46 L HN 0.138 nan 8.230 nan 0.000 0.433 47 V N 0.328 119.834 119.914 -0.680 0.000 2.407 47 V HA -0.300 3.852 4.120 0.054 0.000 0.248 47 V C 2.415 178.329 176.094 -0.299 0.000 1.055 47 V CA 1.891 63.812 62.300 -0.632 0.000 1.049 47 V CB -1.045 30.547 31.823 -0.384 0.000 0.662 47 V HN 0.648 nan 8.190 nan 0.000 0.455 48 N N 0.230 118.859 118.700 -0.118 0.000 2.104 48 N HA -0.245 4.527 4.740 0.054 0.000 0.190 48 N C 1.702 177.215 175.510 0.006 0.000 1.024 48 N CA 1.847 54.904 53.050 0.013 0.000 0.853 48 N CB -0.349 38.145 38.487 0.012 0.000 1.008 48 N HN 0.453 nan 8.380 nan 0.000 0.424 49 F N 0.370 120.183 119.950 -0.230 0.000 2.102 49 F HA -0.076 4.485 4.527 0.056 0.000 0.298 49 F C 1.596 177.400 175.800 0.006 0.000 1.105 49 F CA 1.203 59.108 58.000 -0.158 0.000 1.239 49 F CB -0.847 37.990 39.000 -0.272 0.000 0.991 49 F HN -0.033 nan 8.300 nan 0.000 0.474 50 F N 0.891 120.456 119.950 -0.643 0.000 2.095 50 F HA -0.239 4.320 4.527 0.052 0.000 0.298 50 F C 2.537 178.230 175.800 -0.178 0.000 1.104 50 F CA 0.854 58.452 58.000 -0.670 0.000 1.232 50 F CB -1.509 36.928 39.000 -0.939 0.000 0.987 50 F HN 0.010 nan 8.300 nan 0.000 0.475 51 I N -0.471 120.171 120.570 0.120 0.000 2.179 51 I HA -0.210 3.992 4.170 0.054 0.000 0.242 51 I C 2.526 178.720 176.117 0.129 0.000 1.088 51 I CA 1.090 62.511 61.300 0.202 0.000 1.357 51 I CB -1.451 36.688 38.000 0.232 0.000 1.051 51 I HN -0.026 nan 8.210 nan 0.000 0.409 52 V N 1.134 121.102 119.914 0.090 0.000 2.427 52 V HA -0.273 3.879 4.120 0.054 0.000 0.248 52 V C 2.317 178.465 176.094 0.090 0.000 1.051 52 V CA 2.037 64.393 62.300 0.093 0.000 1.048 52 V CB -0.707 31.183 31.823 0.110 0.000 0.666 52 V HN 0.357 nan 8.190 nan 0.000 0.456 53 D N 0.038 120.469 120.400 0.051 0.000 2.123 53 D HA -0.170 4.502 4.640 0.054 0.000 0.196 53 D C 2.073 178.422 176.300 0.082 0.000 0.992 53 D CA 1.469 55.505 54.000 0.060 0.000 0.833 53 D CB -0.127 40.631 40.800 -0.069 0.000 0.954 53 D HN 0.346 nan 8.370 nan 0.000 0.455 54 L N -0.285 120.997 121.223 0.099 0.000 2.027 54 L HA -0.121 4.251 4.340 0.054 0.000 0.206 54 L C 2.479 179.452 176.870 0.171 0.000 1.074 54 L CA 0.601 55.514 54.840 0.123 0.000 0.745 54 L CB -0.560 41.524 42.059 0.042 0.000 0.898 54 L HN 0.220 nan 8.230 nan 0.000 0.433 55 L N 0.413 121.711 121.223 0.125 0.000 2.013 55 L HA -0.186 4.186 4.340 0.054 0.000 0.212 55 L C 2.534 179.457 176.870 0.089 0.000 1.073 55 L CA 2.127 57.036 54.840 0.115 0.000 0.753 55 L CB -0.541 41.575 42.059 0.095 0.000 0.890 55 L HN 0.208 nan 8.230 nan 0.000 0.432 56 V N -3.035 116.914 119.914 0.058 0.000 2.626 56 V HA -0.216 3.936 4.120 0.054 0.000 0.252 56 V C 2.137 178.202 176.094 -0.048 0.000 1.067 56 V CA 1.679 63.991 62.300 0.021 0.000 1.081 56 V CB -0.948 30.893 31.823 0.029 0.000 0.686 56 V HN 0.654 nan 8.190 nan 0.000 0.468 57 Q N -0.768 118.964 119.800 -0.112 0.000 2.123 57 Q HA 0.014 4.386 4.340 0.054 0.000 0.196 57 Q C 1.879 177.596 176.000 -0.471 0.000 0.958 57 Q CA 1.741 57.337 55.803 -0.345 0.000 0.841 57 Q CB -0.097 28.300 28.738 -0.569 0.000 0.915 57 Q HN 0.790 nan 8.270 nan 0.000 0.455 58 Y N -0.008 120.280 120.300 -0.020 0.000 2.449 58 Y HA 0.196 4.780 4.550 0.057 0.000 0.254 58 Y C 0.962 176.856 175.900 -0.010 0.000 1.140 58 Y CA -0.343 57.744 58.100 -0.022 0.000 1.272 58 Y CB 0.611 39.052 38.460 -0.032 0.000 1.114 58 Y HN -0.122 nan 8.280 nan 0.000 0.525 59 S N 3.084 118.847 115.700 0.105 0.000 2.549 59 S HA 0.022 4.525 4.470 0.054 0.000 0.286 59 S C -1.272 173.305 174.600 -0.038 0.000 1.314 59 S CA -1.083 57.170 58.200 0.088 0.000 1.062 59 S CB 0.653 63.919 63.200 0.110 0.000 0.865 59 S HN 0.154 nan 8.310 nan 0.000 0.498 60 P HA 0.080 nan 4.420 nan 0.000 0.245 60 P C -0.389 176.660 177.300 -0.419 0.000 1.212 60 P CA 0.342 63.338 63.100 -0.174 0.000 0.774 60 P CB -0.163 31.493 31.700 -0.073 0.000 0.999 61 N N 0.562 118.847 118.700 -0.693 0.000 2.578 61 N HA 0.077 4.849 4.740 0.054 0.000 0.282 61 N C 0.340 175.548 175.510 -0.502 0.000 1.119 61 N CA -0.254 52.293 53.050 -0.838 0.000 0.948 61 N CB 1.468 38.875 38.487 -1.800 0.000 1.546 61 N HN -0.329 nan 8.380 nan 0.000 0.525 62 K N 1.422 121.679 120.400 -0.238 0.000 2.404 62 K HA 0.075 4.427 4.320 0.054 0.000 0.194 62 K C 0.696 177.278 176.600 -0.029 0.000 1.023 62 K CA -0.057 56.174 56.287 -0.094 0.000 1.094 62 K CB 0.132 32.589 32.500 -0.071 0.000 0.841 62 K HN 0.567 nan 8.250 nan 0.000 0.523 63 R N 1.048 121.531 120.500 -0.029 0.000 2.543 63 R HA 0.087 4.459 4.340 0.054 0.000 0.277 63 R C 0.804 177.163 176.300 0.098 0.000 1.074 63 R CA -0.006 56.115 56.100 0.035 0.000 1.076 63 R CB 0.681 31.003 30.300 0.036 0.000 0.993 63 R HN 0.001 nan 8.270 nan 0.000 0.459 64 E N 2.692 122.934 120.200 0.071 0.000 2.097 64 E HA -0.196 4.186 4.350 0.054 0.000 0.196 64 E C 1.718 178.369 176.600 0.085 0.000 1.000 64 E CA 1.869 58.312 56.400 0.072 0.000 0.804 64 E CB -0.367 29.361 29.700 0.046 0.000 0.740 64 E HN 0.968 nan 8.360 nan 0.000 0.454 65 G N -0.335 108.518 108.800 0.087 0.000 2.470 65 G HA2 -0.251 3.741 3.960 0.054 0.000 0.220 65 G HA3 -0.251 3.741 3.960 0.054 0.000 0.220 65 G C 1.217 176.176 174.900 0.097 0.000 1.121 65 G CA 0.515 45.660 45.100 0.075 0.000 0.766 65 G HN 0.332 nan 8.290 nan 0.000 0.553 66 F N 0.259 120.204 119.950 -0.008 0.000 2.317 66 F HA 0.249 4.808 4.527 0.053 0.000 0.290 66 F C 2.185 177.977 175.800 -0.013 0.000 1.075 66 F CA 0.191 58.183 58.000 -0.013 0.000 1.380 66 F CB 0.087 39.080 39.000 -0.012 0.000 1.093 66 F HN -0.070 nan 8.300 nan 0.000 0.524 67 L N -0.031 121.364 121.223 0.287 0.000 2.056 67 L HA -0.140 4.233 4.340 0.054 0.000 0.207 67 L C 2.518 179.414 176.870 0.044 0.000 1.078 67 L CA 1.478 56.423 54.840 0.175 0.000 0.749 67 L CB -1.913 40.230 42.059 0.140 0.000 0.901 67 L HN 0.114 nan 8.230 nan 0.000 0.433 68 S N 0.581 116.296 115.700 0.025 0.000 2.369 68 S HA -0.140 4.363 4.470 0.054 0.000 0.225 68 S C -0.176 174.396 174.600 -0.046 0.000 1.043 68 S CA 1.990 60.186 58.200 -0.007 0.000 1.074 68 S CB -1.318 61.880 63.200 -0.004 0.000 0.962 68 S HN 0.398 nan 8.310 nan 0.000 0.433 69 P HA -0.064 nan 4.420 nan 0.000 0.217 69 P C 1.416 178.649 177.300 -0.113 0.000 1.150 69 P CA 1.028 64.056 63.100 -0.120 0.000 0.832 69 P CB -0.184 31.407 31.700 -0.181 0.000 0.787 70 L N -0.096 121.043 121.223 -0.140 0.000 2.056 70 L HA -0.126 4.246 4.340 0.054 0.000 0.207 70 L C 2.986 179.838 176.870 -0.030 0.000 1.078 70 L CA 1.621 56.403 54.840 -0.097 0.000 0.749 70 L CB -0.852 41.155 42.059 -0.086 0.000 0.901 70 L HN -0.015 nan 8.230 nan 0.000 0.433 71 K N 0.602 120.988 120.400 -0.023 0.000 2.026 71 K HA -0.209 4.143 4.320 0.054 0.000 0.208 71 K C 2.152 178.724 176.600 -0.047 0.000 1.048 71 K CA 1.445 57.722 56.287 -0.016 0.000 0.929 71 K CB -0.131 32.371 32.500 0.003 0.000 0.713 71 K HN 0.240 nan 8.250 nan 0.000 0.439 72 A N 0.519 123.311 122.820 -0.046 0.000 1.917 72 A HA -0.235 4.117 4.320 0.054 0.000 0.219 72 A C 2.097 179.629 177.584 -0.087 0.000 1.182 72 A CA 1.759 53.756 52.037 -0.066 0.000 0.633 72 A CB -0.939 18.030 19.000 -0.052 0.000 0.819 72 A HN 0.662 nan 8.150 nan 0.000 0.448 73 Y N 0.193 120.395 120.300 -0.164 0.000 2.220 73 Y HA -0.004 4.577 4.550 0.051 0.000 0.291 73 Y C 1.863 177.625 175.900 -0.230 0.000 1.129 73 Y CA 1.531 59.519 58.100 -0.187 0.000 1.161 73 Y CB -0.235 38.099 38.460 -0.209 0.000 0.997 73 Y HN 0.188 nan 8.280 nan 0.000 0.522 74 L N 0.716 121.763 121.223 -0.293 0.000 2.191 74 L HA -0.145 4.227 4.340 0.054 0.000 0.212 74 L C 1.950 178.744 176.870 -0.126 0.000 1.103 74 L CA 1.493 56.102 54.840 -0.383 0.000 0.769 74 L CB -0.494 41.458 42.059 -0.178 0.000 0.908 74 L HN 0.455 nan 8.230 nan 0.000 0.438 75 I N -3.604 116.821 120.570 -0.242 0.000 3.976 75 I HA 0.195 4.398 4.170 0.054 0.000 0.337 75 I C 1.122 176.714 176.117 -0.875 0.000 1.359 75 I CA -0.472 60.556 61.300 -0.452 0.000 1.098 75 I CB -0.011 37.891 38.000 -0.163 0.000 1.027 75 I HN 0.068 nan 8.210 nan 0.000 0.394 76 S N 0.448 115.758 115.700 -0.651 0.000 2.600 76 S HA 0.103 4.606 4.470 0.054 0.000 0.265 76 S C 1.079 175.313 174.600 -0.610 0.000 1.325 76 S CA -0.071 57.810 58.200 -0.531 0.000 1.002 76 S CB 1.664 64.640 63.200 -0.374 0.000 0.921 76 S HN 0.498 nan 8.310 nan 0.000 0.554 77 E N 0.490 120.477 120.200 -0.356 0.000 2.110 77 E HA -0.247 4.136 4.350 0.054 0.000 0.193 77 E C 1.865 178.372 176.600 -0.155 0.000 0.988 77 E CA 1.445 57.722 56.400 -0.206 0.000 0.804 77 E CB -0.188 29.453 29.700 -0.099 0.000 0.745 77 E HN 0.888 nan 8.360 nan 0.000 0.458 78 E N -0.480 119.622 120.200 -0.163 0.000 2.051 78 E HA -0.213 4.169 4.350 0.054 0.000 0.192 78 E C 1.871 178.402 176.600 -0.116 0.000 0.991 78 E CA 1.129 57.467 56.400 -0.103 0.000 0.799 78 E CB -0.255 29.419 29.700 -0.044 0.000 0.748 78 E HN 0.311 nan 8.360 nan 0.000 0.449 79 F N 0.376 120.072 119.950 -0.423 0.000 2.186 79 F HA -0.127 4.440 4.527 0.066 0.000 0.299 79 F C 1.810 177.510 175.800 -0.167 0.000 1.090 79 F CA 0.977 58.754 58.000 -0.372 0.000 1.307 79 F CB -0.253 38.381 39.000 -0.611 0.000 1.019 79 F HN 0.072 nan 8.300 nan 0.000 0.489 80 F N 0.778 120.475 119.950 -0.421 0.000 2.171 80 F HA -0.209 4.349 4.527 0.052 0.000 0.300 80 F C 2.431 177.772 175.800 -0.766 0.000 1.090 80 F CA 1.050 58.638 58.000 -0.688 0.000 1.293 80 F CB -1.555 37.239 39.000 -0.344 0.000 1.013 80 F HN 0.108 nan 8.300 nan 0.000 0.486 81 N N 0.384 118.940 118.700 -0.240 0.000 2.188 81 N HA -0.127 4.645 4.740 0.054 0.000 0.184 81 N C 2.056 177.404 175.510 -0.269 0.000 1.018 81 N CA 0.811 53.734 53.050 -0.212 0.000 0.858 81 N CB -0.215 38.209 38.487 -0.106 0.000 0.989 81 N HN 0.281 nan 8.380 nan 0.000 0.426 82 L N 1.018 122.044 121.223 -0.328 0.000 2.046 82 L HA -0.127 4.245 4.340 0.054 0.000 0.208 82 L C 2.308 178.938 176.870 -0.401 0.000 1.077 82 L CA 0.865 55.523 54.840 -0.304 0.000 0.747 82 L CB -0.426 41.467 42.059 -0.276 0.000 0.896 82 L HN 0.140 nan 8.230 nan 0.000 0.432 83 L N -0.497 120.286 121.223 -0.734 0.000 2.093 83 L HA -0.140 4.232 4.340 0.054 0.000 0.208 83 L C 2.917 179.534 176.870 -0.421 0.000 1.085 83 L CA 0.990 55.351 54.840 -0.798 0.000 0.755 83 L CB -0.836 40.277 42.059 -1.578 0.000 0.904 83 L HN 0.221 nan 8.230 nan 0.000 0.435 84 A N -0.057 122.454 122.820 -0.514 0.000 1.908 84 A HA -0.267 4.085 4.320 0.054 0.000 0.218 84 A C 2.220 179.851 177.584 0.077 0.000 1.181 84 A CA 1.638 53.627 52.037 -0.081 0.000 0.627 84 A CB -0.540 18.406 19.000 -0.090 0.000 0.818 84 A HN 0.458 nan 8.150 nan 0.000 0.445 85 Q N -0.286 119.514 119.800 -0.000 0.000 2.181 85 Q HA -0.187 4.185 4.340 0.054 0.000 0.205 85 Q C 1.816 177.879 176.000 0.106 0.000 0.980 85 Q CA 1.685 57.523 55.803 0.059 0.000 0.862 85 Q CB -0.196 28.539 28.738 -0.004 0.000 0.905 85 Q HN 0.655 nan 8.270 nan 0.000 0.429 86 K N 0.051 120.524 120.400 0.121 0.000 2.362 86 K HA -0.073 4.279 4.320 0.054 0.000 0.200 86 K C 1.334 178.052 176.600 0.196 0.000 1.046 86 K CA 0.717 57.102 56.287 0.162 0.000 0.952 86 K CB 0.180 32.819 32.500 0.231 0.000 0.753 86 K HN 0.248 nan 8.250 nan 0.000 0.466 87 L N 0.246 121.618 121.223 0.248 0.000 2.693 87 L HA 0.114 4.486 4.340 0.054 0.000 0.235 87 L C -0.318 176.728 176.870 0.293 0.000 1.127 87 L CA -0.046 54.953 54.840 0.265 0.000 0.914 87 L CB -0.001 42.246 42.059 0.313 0.000 1.193 87 L HN 0.132 nan 8.230 nan 0.000 0.502 88 E N -0.034 120.307 120.200 0.235 0.000 2.360 88 E HA -0.277 4.106 4.350 0.054 0.000 0.238 88 E C 1.214 177.907 176.600 0.155 0.000 1.186 88 E CA 0.128 56.645 56.400 0.195 0.000 0.719 88 E CB -1.172 28.580 29.700 0.086 0.000 1.236 88 E HN 0.265 nan 8.360 nan 0.000 0.386 89 L N 1.158 122.547 121.223 0.278 0.000 2.081 89 L HA -0.254 4.118 4.340 0.054 0.000 0.212 89 L C 2.646 179.613 176.870 0.162 0.000 1.080 89 L CA 2.702 57.726 54.840 0.306 0.000 0.754 89 L CB -0.516 41.708 42.059 0.275 0.000 0.893 89 L HN 0.594 nan 8.230 nan 0.000 0.433 90 H N 0.241 119.351 119.070 0.067 0.000 2.426 90 H HA -0.216 4.358 4.556 0.030 0.000 0.298 90 H C 1.456 176.749 175.328 -0.058 0.000 1.107 90 H CA 1.828 57.882 56.048 0.010 0.000 1.298 90 H CB -0.722 29.033 29.762 -0.013 0.000 1.377 90 H HN 0.503 nan 8.280 nan 0.000 0.519 91 K N -0.154 119.617 120.400 -1.049 0.000 2.525 91 K HA 0.062 4.415 4.320 0.054 0.000 0.192 91 K C 0.575 176.760 176.600 -0.691 0.000 1.029 91 K CA 0.663 56.425 56.287 -0.874 0.000 1.029 91 K CB 0.061 31.944 32.500 -1.028 0.000 0.814 91 K HN 0.220 nan 8.250 nan 0.000 0.503 92 F N 0.904 120.758 119.950 -0.161 0.000 2.724 92 F HA 0.322 4.870 4.527 0.036 0.000 0.306 92 F C 0.699 176.451 175.800 -0.081 0.000 1.100 92 F CA -0.914 57.023 58.000 -0.104 0.000 1.255 92 F CB 0.253 39.197 39.000 -0.093 0.000 1.072 92 F HN -0.166 nan 8.300 nan 0.000 0.589 93 I N 1.994 122.614 120.570 0.083 0.000 2.529 93 I HA 0.133 4.336 4.170 0.054 0.000 0.284 93 I C 0.195 176.324 176.117 0.019 0.000 1.082 93 I CA -0.010 61.329 61.300 0.065 0.000 1.406 93 I CB 0.598 38.651 38.000 0.087 0.000 1.405 93 I HN -0.078 nan 8.210 nan 0.000 0.548 94 R N 7.808 128.289 120.500 -0.032 0.000 2.338 94 R HA 0.698 5.071 4.340 0.054 0.000 0.317 94 R C -0.807 175.494 176.300 0.002 0.000 0.968 94 R CA -0.642 55.370 56.100 -0.148 0.000 0.849 94 R CB 1.471 31.408 30.300 -0.606 0.000 1.128 94 R HN 0.613 nan 8.270 nan 0.000 0.448 95 I N -1.406 119.261 120.570 0.161 0.000 2.722 95 I HA 0.396 4.599 4.170 0.054 0.000 0.295 95 I C 0.022 176.330 176.117 0.319 0.000 1.161 95 I CA -1.064 60.395 61.300 0.266 0.000 1.032 95 I CB 2.752 40.827 38.000 0.125 0.000 1.244 95 I HN 0.503 nan 8.210 nan 0.000 0.421 96 K N 4.040 124.625 120.400 0.309 0.000 2.107 96 K HA 0.331 4.684 4.320 0.054 0.000 0.211 96 K C 0.790 177.460 176.600 0.118 0.000 1.024 96 K CA -0.177 56.214 56.287 0.173 0.000 0.953 96 K CB 0.284 32.837 32.500 0.089 0.000 0.831 96 K HN 0.641 nan 8.250 nan 0.000 0.454 97 R N 0.599 121.173 120.500 0.124 0.000 2.861 97 R HA 0.031 4.403 4.340 0.054 0.000 0.268 97 R C 1.002 177.342 176.300 0.068 0.000 1.027 97 R CA 0.491 56.645 56.100 0.089 0.000 1.163 97 R CB -0.213 30.150 30.300 0.105 0.000 1.060 97 R HN 0.631 nan 8.270 nan 0.000 0.483 98 G N 1.597 110.424 108.800 0.046 0.000 2.557 98 G HA2 -0.371 3.621 3.960 0.054 0.000 0.734 98 G HA3 -0.371 3.621 3.960 0.054 0.000 0.734 98 G C -0.344 174.569 174.900 0.021 0.000 1.327 98 G CA 0.691 45.809 45.100 0.030 0.000 0.910 98 G HN 0.539 nan 8.290 nan 0.000 0.553 99 K N -0.906 119.499 120.400 0.007 0.000 2.306 99 K HA 0.645 4.997 4.320 0.054 0.000 0.236 99 K C -0.077 176.512 176.600 -0.019 0.000 1.013 99 K CA -0.907 55.381 56.287 0.002 0.000 0.857 99 K CB 2.427 34.929 32.500 0.004 0.000 1.214 99 K HN 0.465 nan 8.250 nan 0.000 0.449 100 I N 2.233 122.799 120.570 -0.008 0.000 2.428 100 I HA 0.102 4.304 4.170 0.054 0.000 0.289 100 I C -0.860 175.253 176.117 -0.007 0.000 1.019 100 I CA -0.211 61.082 61.300 -0.011 0.000 1.351 100 I CB 0.482 38.498 38.000 0.026 0.000 1.412 100 I HN 0.733 nan 8.210 nan 0.000 0.513 101 N N 4.226 122.921 118.700 -0.008 0.000 2.701 101 N HA 0.270 5.042 4.740 0.054 0.000 0.290 101 N C -0.028 175.486 175.510 0.006 0.000 1.338 101 N CA -0.777 52.272 53.050 -0.003 0.000 0.799 101 N CB 0.502 38.989 38.487 -0.000 0.000 1.491 101 N HN 0.476 nan 8.380 nan 0.000 0.540 102 E N -0.862 119.338 120.200 0.001 0.000 2.204 102 E HA -0.120 4.263 4.350 0.054 0.000 0.195 102 E C 0.673 177.286 176.600 0.022 0.000 0.990 102 E CA 1.491 57.893 56.400 0.002 0.000 0.821 102 E CB -0.295 29.397 29.700 -0.013 0.000 0.750 102 E HN 0.650 nan 8.360 nan 0.000 0.477 103 T N 1.375 115.948 114.554 0.032 0.000 2.777 103 T HA -0.060 4.323 4.350 0.054 0.000 0.266 103 T C 2.001 176.749 174.700 0.080 0.000 1.040 103 T CA 0.642 62.777 62.100 0.057 0.000 1.141 103 T CB -0.051 68.857 68.868 0.067 0.000 0.868 103 T HN 0.116 nan 8.240 nan 0.000 0.444 104 I N 0.549 121.162 120.570 0.072 0.000 2.252 104 I HA -0.098 4.104 4.170 0.054 0.000 0.245 104 I C 2.205 178.343 176.117 0.035 0.000 1.102 104 I CA 1.215 62.567 61.300 0.087 0.000 1.385 104 I CB -0.335 37.690 38.000 0.042 0.000 1.064 104 I HN 0.213 nan 8.210 nan 0.000 0.414 105 I N 0.718 121.315 120.570 0.046 0.000 2.226 105 I HA -0.218 3.984 4.170 0.054 0.000 0.245 105 I C 2.665 178.831 176.117 0.082 0.000 1.100 105 I CA 1.625 62.962 61.300 0.061 0.000 1.374 105 I CB -0.850 37.186 38.000 0.060 0.000 1.057 105 I HN 0.266 nan 8.210 nan 0.000 0.413 106 G N 0.494 109.349 108.800 0.092 0.000 2.421 106 G HA2 -0.240 3.752 3.960 0.054 0.000 0.216 106 G HA3 -0.240 3.752 3.960 0.054 0.000 0.216 106 G C 1.267 176.285 174.900 0.197 0.000 1.171 106 G CA 0.902 46.114 45.100 0.187 0.000 0.775 106 G HN 0.283 nan 8.290 nan 0.000 0.543 107 D N 0.284 120.721 120.400 0.061 0.000 2.117 107 D HA -0.098 4.575 4.640 0.054 0.000 0.197 107 D C 2.761 178.889 176.300 -0.288 0.000 0.987 107 D CA 0.817 54.777 54.000 -0.067 0.000 0.829 107 D CB -0.496 40.245 40.800 -0.099 0.000 0.961 107 D HN 0.199 nan 8.370 nan 0.000 0.460 108 V N 0.962 120.649 119.914 -0.378 0.000 2.407 108 V HA -0.222 3.930 4.120 0.054 0.000 0.248 108 V C 2.165 178.220 176.094 -0.065 0.000 1.055 108 V CA 1.132 63.229 62.300 -0.337 0.000 1.049 108 V CB -0.572 31.140 31.823 -0.185 0.000 0.662 108 V HN 0.074 nan 8.190 nan 0.000 0.455 109 F N 0.994 120.898 119.950 -0.077 0.000 2.126 109 F HA -0.266 4.291 4.527 0.049 0.000 0.299 109 F C 2.457 178.296 175.800 0.064 0.000 1.096 109 F CA 2.124 60.126 58.000 0.003 0.000 1.255 109 F CB -0.282 38.700 39.000 -0.031 0.000 0.997 109 F HN 0.165 nan 8.300 nan 0.000 0.479 110 Q N 0.007 119.842 119.800 0.058 0.000 2.020 110 Q HA -0.172 4.200 4.340 0.054 0.000 0.202 110 Q C 2.511 178.504 176.000 -0.013 0.000 0.982 110 Q CA 1.746 57.548 55.803 -0.002 0.000 0.838 110 Q CB -0.615 28.173 28.738 0.084 0.000 0.899 110 Q HN 0.527 nan 8.270 nan 0.000 0.423 111 A N 0.717 123.518 122.820 -0.032 0.000 1.940 111 A HA -0.198 4.155 4.320 0.054 0.000 0.219 111 A C 2.047 179.617 177.584 -0.024 0.000 1.176 111 A CA 1.254 53.295 52.037 0.007 0.000 0.631 111 A CB -0.702 18.304 19.000 0.010 0.000 0.814 111 A HN 0.370 nan 8.150 nan 0.000 0.446 112 L N -1.375 119.769 121.223 -0.131 0.000 2.012 112 L HA -0.152 4.220 4.340 0.054 0.000 0.210 112 L C 2.182 178.861 176.870 -0.318 0.000 1.073 112 L CA 2.048 56.732 54.840 -0.260 0.000 0.748 112 L CB -0.762 41.040 42.059 -0.429 0.000 0.891 112 L HN 0.598 nan 8.230 nan 0.000 0.431 113 W N -0.930 120.303 121.300 -0.112 0.000 2.467 113 W HA 0.004 4.690 4.660 0.042 0.000 0.275 113 W C 2.465 179.003 176.519 0.032 0.000 1.239 113 W CA 0.960 58.276 57.345 -0.048 0.000 1.266 113 W CB -0.461 28.912 29.460 -0.145 0.000 1.112 113 W HN 0.267 nan 8.180 nan 0.000 0.576 114 A N 0.376 123.300 122.820 0.173 0.000 1.930 114 A HA 0.002 4.354 4.320 0.054 0.000 0.217 114 A C 2.073 179.799 177.584 0.237 0.000 1.175 114 A CA 1.896 54.051 52.037 0.197 0.000 0.627 114 A CB -1.075 18.011 19.000 0.144 0.000 0.815 114 A HN 0.163 nan 8.150 nan 0.000 0.443 115 A N -0.490 122.446 122.820 0.193 0.000 1.898 115 A HA 0.035 4.388 4.320 0.054 0.000 0.216 115 A C 2.211 179.965 177.584 0.284 0.000 1.181 115 A CA 1.681 53.887 52.037 0.283 0.000 0.620 115 A CB -0.860 18.320 19.000 0.301 0.000 0.819 115 A HN 0.343 nan 8.150 nan 0.000 0.442 116 V N -1.192 118.812 119.914 0.150 0.000 2.295 116 V HA -0.282 3.870 4.120 0.054 0.000 0.246 116 V C 2.352 178.405 176.094 -0.068 0.000 1.049 116 V CA 2.157 64.334 62.300 -0.206 0.000 1.024 116 V CB -1.071 30.584 31.823 -0.280 0.000 0.648 116 V HN 0.712 nan 8.190 nan 0.000 0.447 117 Y N 0.720 121.038 120.300 0.029 0.000 2.081 117 Y HA -0.278 4.304 4.550 0.052 0.000 0.280 117 Y C 2.245 178.172 175.900 0.045 0.000 1.163 117 Y CA 1.899 60.045 58.100 0.078 0.000 1.135 117 Y CB -0.402 38.124 38.460 0.110 0.000 0.970 117 Y HN 0.190 nan 8.280 nan 0.000 0.498 118 I N 0.036 120.570 120.570 -0.060 0.000 2.179 118 I HA -0.281 3.921 4.170 0.054 0.000 0.242 118 I C 2.178 178.230 176.117 -0.109 0.000 1.088 118 I CA 1.969 63.179 61.300 -0.149 0.000 1.357 118 I CB -0.503 37.513 38.000 0.026 0.000 1.051 118 I HN 0.227 nan 8.210 nan 0.000 0.409 119 D N 0.516 120.892 120.400 -0.039 0.000 2.178 119 D HA -0.177 4.495 4.640 0.054 0.000 0.201 119 D C 2.079 178.338 176.300 -0.069 0.000 0.980 119 D CA 1.399 55.377 54.000 -0.036 0.000 0.842 119 D CB 0.084 40.821 40.800 -0.106 0.000 0.948 119 D HN 0.305 nan 8.370 nan 0.000 0.472 120 S N -1.370 114.259 115.700 -0.119 0.000 2.660 120 S HA 0.225 4.727 4.470 0.054 0.000 0.223 120 S C 1.528 176.029 174.600 -0.164 0.000 0.963 120 S CA 0.383 58.500 58.200 -0.138 0.000 0.932 120 S CB -0.016 63.132 63.200 -0.088 0.000 0.775 120 S HN 0.439 nan 8.310 nan 0.000 0.531 121 G N 1.954 110.653 108.800 -0.168 0.000 2.165 121 G HA2 -0.264 3.728 3.960 0.054 0.000 0.226 121 G HA3 -0.264 3.728 3.960 0.054 0.000 0.226 121 G C 0.184 174.939 174.900 -0.242 0.000 1.035 121 G CA -0.303 44.697 45.100 -0.166 0.000 0.744 121 G HN 0.526 nan 8.290 nan 0.000 0.501 122 R N -1.077 119.147 120.500 -0.460 0.000 3.333 122 R HA -0.188 4.184 4.340 0.054 0.000 0.256 122 R C -0.283 175.778 176.300 -0.397 0.000 1.010 122 R CA 1.126 56.688 56.100 -0.896 0.000 0.680 122 R CB -1.220 28.753 30.300 -0.544 0.000 1.102 122 R HN 0.488 nan 8.270 nan 0.000 0.440 123 D N -0.160 120.146 120.400 -0.157 0.000 2.456 123 D HA 0.359 5.031 4.640 0.054 0.000 0.219 123 D C 1.050 177.580 176.300 0.383 0.000 1.126 123 D CA 0.455 54.529 54.000 0.125 0.000 0.890 123 D CB 0.960 41.814 40.800 0.091 0.000 1.025 123 D HN 0.304 nan 8.370 nan 0.000 0.511 124 A N 4.534 127.644 122.820 0.483 0.000 1.898 124 A HA -0.201 4.152 4.320 0.054 0.000 0.216 124 A C 1.929 179.711 177.584 0.330 0.000 1.181 124 A CA 0.948 53.275 52.037 0.483 0.000 0.620 124 A CB -0.201 19.008 19.000 0.348 0.000 0.819 124 A HN 0.525 nan 8.150 nan 0.000 0.442 125 N N -0.763 118.081 118.700 0.240 0.000 2.084 125 N HA -0.154 4.618 4.740 0.054 0.000 0.190 125 N C 1.483 177.043 175.510 0.082 0.000 1.030 125 N CA 1.640 54.773 53.050 0.139 0.000 0.849 125 N CB -0.676 37.891 38.487 0.133 0.000 1.012 125 N HN 0.548 nan 8.380 nan 0.000 0.423 126 F N 2.149 122.115 119.950 0.026 0.000 2.102 126 F HA -0.152 4.408 4.527 0.056 0.000 0.298 126 F C 2.211 177.989 175.800 -0.037 0.000 1.105 126 F CA 1.380 59.374 58.000 -0.009 0.000 1.239 126 F CB -0.734 38.264 39.000 -0.004 0.000 0.991 126 F HN -0.061 nan 8.300 nan 0.000 0.474 127 T N 0.886 115.435 114.554 -0.008 0.000 2.746 127 T HA -0.207 4.176 4.350 0.054 0.000 0.267 127 T C 2.094 176.573 174.700 -0.369 0.000 1.039 127 T CA 1.554 63.630 62.100 -0.040 0.000 1.142 127 T CB -0.400 68.709 68.868 0.401 0.000 0.866 127 T HN 0.284 nan 8.240 nan 0.000 0.444 128 R N 1.000 121.150 120.500 -0.584 0.000 2.083 128 R HA -0.135 4.237 4.340 0.054 0.000 0.237 128 R C 2.254 177.886 176.300 -1.113 0.000 1.137 128 R CA 1.474 56.704 56.100 -1.449 0.000 0.951 128 R CB -0.097 29.619 30.300 -0.975 0.000 0.851 128 R HN 0.269 nan 8.270 nan 0.000 0.434 129 E N 0.798 120.624 120.200 -0.624 0.000 2.110 129 E HA -0.202 4.181 4.350 0.054 0.000 0.193 129 E C 1.967 178.362 176.600 -0.342 0.000 0.988 129 E CA 0.790 56.959 56.400 -0.385 0.000 0.804 129 E CB -0.370 29.198 29.700 -0.220 0.000 0.745 129 E HN 0.275 nan 8.360 nan 0.000 0.458 130 L N 0.205 121.163 121.223 -0.442 0.000 2.093 130 L HA -0.093 4.279 4.340 0.054 0.000 0.208 130 L C 2.198 178.946 176.870 -0.204 0.000 1.085 130 L CA 1.327 55.986 54.840 -0.301 0.000 0.755 130 L CB -0.621 41.225 42.059 -0.354 0.000 0.904 130 L HN 0.021 nan 8.230 nan 0.000 0.435 131 F N -1.317 118.279 119.950 -0.590 0.000 2.113 131 F HA -0.269 4.297 4.527 0.066 0.000 0.297 131 F C 2.143 177.749 175.800 -0.323 0.000 1.103 131 F CA 1.577 59.107 58.000 -0.784 0.000 1.248 131 F CB -0.352 37.915 39.000 -1.222 0.000 0.999 131 F HN 0.110 nan 8.300 nan 0.000 0.475 132 Y N 0.819 120.978 120.300 -0.236 0.000 2.224 132 Y HA -0.195 4.385 4.550 0.050 0.000 0.289 132 Y C 2.500 178.253 175.900 -0.244 0.000 1.146 132 Y CA 1.319 59.306 58.100 -0.189 0.000 1.182 132 Y CB -1.384 36.994 38.460 -0.137 0.000 0.983 132 Y HN 0.130 nan 8.280 nan 0.000 0.524 133 K N 0.228 120.574 120.400 -0.089 0.000 2.103 133 K HA -0.160 4.192 4.320 0.054 0.000 0.207 133 K C 1.857 178.311 176.600 -0.243 0.000 1.048 133 K CA 1.261 57.468 56.287 -0.134 0.000 0.930 133 K CB -0.277 32.150 32.500 -0.123 0.000 0.716 133 K HN 0.271 nan 8.250 nan 0.000 0.444 134 L N -1.127 119.821 121.223 -0.457 0.000 2.202 134 L HA 0.026 4.398 4.340 0.054 0.000 0.205 134 L C 1.156 177.523 176.870 -0.838 0.000 1.083 134 L CA 0.590 54.963 54.840 -0.777 0.000 0.790 134 L CB 0.086 41.372 42.059 -1.289 0.000 0.942 134 L HN 0.122 nan 8.230 nan 0.000 0.452 135 F N -1.672 118.100 119.950 -0.296 0.000 2.746 135 F HA 0.206 4.755 4.527 0.036 0.000 0.320 135 F C 1.988 177.692 175.800 -0.161 0.000 1.097 135 F CA -0.544 57.286 58.000 -0.282 0.000 1.195 135 F CB -0.235 38.444 39.000 -0.535 0.000 1.056 135 F HN -0.190 nan 8.300 nan 0.000 0.562 136 K N 1.551 121.935 120.400 -0.028 0.000 2.044 136 K HA -0.261 4.091 4.320 0.054 0.000 0.210 136 K C 2.070 178.606 176.600 -0.107 0.000 1.049 136 K CA 2.092 58.309 56.287 -0.117 0.000 0.927 136 K CB -0.102 32.255 32.500 -0.239 0.000 0.713 136 K HN 0.372 nan 8.250 nan 0.000 0.443 137 E N 0.228 120.379 120.200 -0.081 0.000 2.058 137 E HA -0.225 4.158 4.350 0.054 0.000 0.194 137 E C 1.372 177.969 176.600 -0.005 0.000 0.997 137 E CA 1.866 58.224 56.400 -0.069 0.000 0.801 137 E CB 0.017 29.686 29.700 -0.053 0.000 0.746 137 E HN 0.339 nan 8.360 nan 0.000 0.450 138 D N 0.157 120.597 120.400 0.067 0.000 2.144 138 D HA -0.113 4.559 4.640 0.054 0.000 0.200 138 D C 1.970 178.408 176.300 0.232 0.000 0.978 138 D CA 0.783 54.872 54.000 0.149 0.000 0.833 138 D CB -0.112 40.794 40.800 0.177 0.000 0.961 138 D HN 0.304 nan 8.370 nan 0.000 0.470 139 I N 0.435 121.141 120.570 0.227 0.000 2.202 139 I HA -0.207 3.996 4.170 0.054 0.000 0.242 139 I C 2.351 178.490 176.117 0.037 0.000 1.091 139 I CA 0.657 62.084 61.300 0.210 0.000 1.368 139 I CB -0.100 38.028 38.000 0.213 0.000 1.058 139 I HN -0.018 nan 8.210 nan 0.000 0.410 140 L N 0.355 121.542 121.223 -0.059 0.000 2.046 140 L HA -0.217 4.155 4.340 0.054 0.000 0.208 140 L C 2.851 179.683 176.870 -0.063 0.000 1.077 140 L CA 1.889 56.646 54.840 -0.138 0.000 0.747 140 L CB -0.911 40.962 42.059 -0.309 0.000 0.896 140 L HN 0.415 nan 8.230 nan 0.000 0.432 141 S N 0.281 115.965 115.700 -0.028 0.000 2.368 141 S HA -0.165 4.337 4.470 0.054 0.000 0.225 141 S C 2.208 176.806 174.600 -0.004 0.000 1.030 141 S CA 0.876 59.071 58.200 -0.009 0.000 0.999 141 S CB -0.483 62.725 63.200 0.013 0.000 0.844 141 S HN 0.350 nan 8.310 nan 0.000 0.459 142 A N 1.882 124.712 122.820 0.016 0.000 1.940 142 A HA 0.070 4.422 4.320 0.054 0.000 0.219 142 A C 2.242 179.778 177.584 -0.080 0.000 1.176 142 A CA 1.487 53.500 52.037 -0.040 0.000 0.631 142 A CB -0.829 18.119 19.000 -0.086 0.000 0.814 142 A HN 0.608 nan 8.150 nan 0.000 0.446 143 I N -0.896 119.650 120.570 -0.040 0.000 2.202 143 I HA -0.228 3.974 4.170 0.054 0.000 0.242 143 I C 2.547 178.681 176.117 0.029 0.000 1.091 143 I CA 1.795 63.097 61.300 0.002 0.000 1.368 143 I CB -0.251 37.778 38.000 0.048 0.000 1.058 143 I HN 0.357 nan 8.210 nan 0.000 0.410 144 K N 1.290 121.699 120.400 0.015 0.000 2.097 144 K HA -0.190 4.162 4.320 0.054 0.000 0.206 144 K C 1.727 178.331 176.600 0.007 0.000 1.049 144 K CA 1.530 57.830 56.287 0.023 0.000 0.933 144 K CB 0.050 32.552 32.500 0.004 0.000 0.717 144 K HN 0.278 nan 8.250 nan 0.000 0.442 145 E N -0.774 119.410 120.200 -0.026 0.000 2.511 145 E HA 0.030 4.412 4.350 0.054 0.000 0.196 145 E C 0.499 177.046 176.600 -0.088 0.000 1.066 145 E CA 0.404 56.773 56.400 -0.052 0.000 0.871 145 E CB 0.262 29.924 29.700 -0.063 0.000 0.863 145 E HN 0.556 nan 8.360 nan 0.000 0.520 146 G N 2.406 111.152 108.800 -0.090 0.000 2.273 146 G HA2 -0.314 3.678 3.960 0.054 0.000 0.280 146 G HA3 -0.314 3.678 3.960 0.054 0.000 0.280 146 G C -0.104 174.639 174.900 -0.261 0.000 1.047 146 G CA -0.151 44.858 45.100 -0.152 0.000 0.869 146 G HN 0.028 nan 8.290 nan 0.000 0.502 147 R N -0.689 119.603 120.500 -0.345 0.000 2.585 147 R HA 0.389 4.761 4.340 0.054 0.000 0.275 147 R C 0.786 176.682 176.300 -0.673 0.000 1.018 147 R CA 0.896 56.614 56.100 -0.638 0.000 1.072 147 R CB 0.802 30.497 30.300 -1.009 0.000 0.953 147 R HN 1.091 nan 8.270 nan 0.000 0.419 148 V N -1.377 118.178 119.914 -0.599 0.000 3.226 148 V HA 0.478 4.630 4.120 0.054 0.000 0.304 148 V C -0.220 175.756 176.094 -0.197 0.000 1.336 148 V CA -1.397 60.710 62.300 -0.321 0.000 1.066 148 V CB 1.978 33.654 31.823 -0.245 0.000 1.087 148 V HN 0.532 nan 8.190 nan 0.000 0.451 149 K N 0.968 121.329 120.400 -0.065 0.000 2.295 149 K HA 0.257 4.609 4.320 0.054 0.000 0.270 149 K C -0.019 176.513 176.600 -0.114 0.000 1.011 149 K CA -0.368 55.896 56.287 -0.038 0.000 0.953 149 K CB 0.687 33.159 32.500 -0.046 0.000 0.956 149 K HN 0.742 nan 8.250 nan 0.000 0.477 150 K N 3.330 123.672 120.400 -0.095 0.000 2.511 150 K HA -0.093 4.259 4.320 0.054 0.000 0.280 150 K C 0.084 176.572 176.600 -0.187 0.000 1.008 150 K CA 0.118 56.336 56.287 -0.115 0.000 1.050 150 K CB 0.341 32.797 32.500 -0.073 0.000 0.889 150 K HN 0.580 nan 8.250 nan 0.000 0.484 151 D N 3.146 123.434 120.400 -0.186 0.000 2.383 151 D HA -0.060 4.612 4.640 0.054 0.000 0.248 151 D C 0.829 177.006 176.300 -0.206 0.000 1.170 151 D CA -0.168 53.672 54.000 -0.265 0.000 0.977 151 D CB 0.310 41.013 40.800 -0.163 0.000 1.120 151 D HN 0.478 nan 8.370 nan 0.000 0.481 152 Y N 0.278 120.573 120.300 -0.009 0.000 2.070 152 Y HA -0.159 4.424 4.550 0.055 0.000 0.280 152 Y C 2.621 178.540 175.900 0.031 0.000 1.148 152 Y CA 1.307 59.414 58.100 0.012 0.000 1.125 152 Y CB -0.677 37.794 38.460 0.019 0.000 0.975 152 Y HN 0.369 nan 8.280 nan 0.000 0.492 153 K N -0.678 119.834 120.400 0.186 0.000 2.089 153 K HA -0.193 4.160 4.320 0.054 0.000 0.210 153 K C 1.992 178.661 176.600 0.116 0.000 1.048 153 K CA 2.114 58.492 56.287 0.151 0.000 0.926 153 K CB -0.550 31.962 32.500 0.021 0.000 0.714 153 K HN 0.293 nan 8.250 nan 0.000 0.448 154 T N 1.388 115.974 114.554 0.054 0.000 2.857 154 T HA -0.029 4.353 4.350 0.054 0.000 0.266 154 T C 1.908 176.631 174.700 0.039 0.000 1.048 154 T CA 0.905 63.023 62.100 0.029 0.000 1.139 154 T CB -0.107 68.753 68.868 -0.014 0.000 0.874 154 T HN 0.136 nan 8.240 nan 0.000 0.455 155 I N 0.678 121.277 120.570 0.049 0.000 2.202 155 I HA -0.119 4.084 4.170 0.054 0.000 0.242 155 I C 2.304 178.462 176.117 0.068 0.000 1.091 155 I CA 0.736 62.067 61.300 0.052 0.000 1.368 155 I CB -0.359 37.688 38.000 0.078 0.000 1.058 155 I HN 0.167 nan 8.210 nan 0.000 0.410 156 L N 1.453 122.739 121.223 0.106 0.000 1.989 156 L HA -0.283 4.089 4.340 0.054 0.000 0.211 156 L C 2.707 179.624 176.870 0.080 0.000 1.071 156 L CA 2.277 57.177 54.840 0.099 0.000 0.749 156 L CB -0.972 41.172 42.059 0.141 0.000 0.890 156 L HN 0.430 nan 8.230 nan 0.000 0.431 157 Q N -1.243 118.612 119.800 0.092 0.000 2.226 157 Q HA -0.229 4.143 4.340 0.054 0.000 0.204 157 Q C 1.777 177.805 176.000 0.048 0.000 0.975 157 Q CA 1.950 57.799 55.803 0.077 0.000 0.866 157 Q CB -0.617 28.172 28.738 0.085 0.000 0.915 157 Q HN 0.665 nan 8.270 nan 0.000 0.440 158 E N 0.748 120.968 120.200 0.033 0.000 2.152 158 E HA -0.082 4.300 4.350 0.054 0.000 0.192 158 E C 1.964 178.559 176.600 -0.009 0.000 0.983 158 E CA 1.028 57.434 56.400 0.010 0.000 0.818 158 E CB -0.012 29.691 29.700 0.005 0.000 0.758 158 E HN 0.487 nan 8.360 nan 0.000 0.467 159 I N 1.149 121.713 120.570 -0.010 0.000 2.162 159 I HA -0.228 3.974 4.170 0.054 0.000 0.238 159 I C 2.844 178.912 176.117 -0.082 0.000 1.076 159 I CA 1.542 62.809 61.300 -0.056 0.000 1.353 159 I CB -0.579 37.392 38.000 -0.048 0.000 1.063 159 I HN 0.195 nan 8.210 nan 0.000 0.408 160 T N -1.378 113.180 114.554 0.006 0.000 2.803 160 T HA -0.297 4.085 4.350 0.054 0.000 0.269 160 T C 1.740 176.497 174.700 0.095 0.000 1.052 160 T CA 1.630 63.801 62.100 0.118 0.000 1.136 160 T CB -0.443 68.560 68.868 0.225 0.000 0.864 160 T HN 0.275 nan 8.240 nan 0.000 0.467 161 Q N 1.206 121.032 119.800 0.043 0.000 2.167 161 Q HA 0.056 4.428 4.340 0.054 0.000 0.202 161 Q C 2.263 178.257 176.000 -0.010 0.000 0.970 161 Q CA 1.411 57.234 55.803 0.034 0.000 0.855 161 Q CB -0.178 28.575 28.738 0.023 0.000 0.911 161 Q HN 0.659 nan 8.270 nan 0.000 0.438 162 K N -0.827 119.535 120.400 -0.064 0.000 2.186 162 K HA -0.006 4.347 4.320 0.054 0.000 0.202 162 K C 2.076 178.571 176.600 -0.175 0.000 1.052 162 K CA 0.523 56.751 56.287 -0.098 0.000 0.965 162 K CB 0.116 32.556 32.500 -0.101 0.000 0.746 162 K HN 0.039 nan 8.250 nan 0.000 0.457 163 R N -1.050 119.259 120.500 -0.318 0.000 2.090 163 R HA -0.001 4.371 4.340 0.054 0.000 0.219 163 R C 0.752 176.728 176.300 -0.541 0.000 1.100 163 R CA 1.048 56.787 56.100 -0.601 0.000 0.991 163 R CB 0.279 29.875 30.300 -1.173 0.000 0.893 163 R HN 0.264 nan 8.270 nan 0.000 0.443 164 W N 0.329 121.609 121.300 -0.033 0.000 2.702 164 W HA 0.321 5.014 4.660 0.054 0.000 0.369 164 W C -0.318 176.190 176.519 -0.018 0.000 0.987 164 W CA -0.499 56.832 57.345 -0.023 0.000 1.702 164 W CB 0.437 29.880 29.460 -0.028 0.000 1.138 164 W HN 0.027 nan 8.180 nan 0.000 0.552 165 K N 1.932 122.418 120.400 0.143 0.000 3.077 165 K HA -0.242 4.110 4.320 0.054 0.000 0.264 165 K C -0.099 176.564 176.600 0.105 0.000 1.008 165 K CA 1.432 57.775 56.287 0.094 0.000 0.740 165 K CB -1.574 30.968 32.500 0.071 0.000 1.273 165 K HN 0.518 nan 8.250 nan 0.000 0.477 166 E N -1.012 119.269 120.200 0.136 0.000 2.390 166 E HA 0.445 4.828 4.350 0.054 0.000 0.280 166 E C -1.047 175.613 176.600 0.099 0.000 0.992 166 E CA -1.340 55.120 56.400 0.099 0.000 0.790 166 E CB 1.383 31.130 29.700 0.079 0.000 1.248 166 E HN 0.085 nan 8.360 nan 0.000 0.447 167 R N 1.257 121.793 120.500 0.060 0.000 2.500 167 R HA 0.448 4.820 4.340 0.054 0.000 0.277 167 R C -1.998 174.311 176.300 0.015 0.000 1.026 167 R CA -1.635 54.498 56.100 0.054 0.000 1.058 167 R CB 0.452 30.786 30.300 0.056 0.000 1.078 167 R HN 0.438 nan 8.270 nan 0.000 0.509 168 P HA 0.047 nan 4.420 nan 0.000 0.273 168 P C -0.995 176.172 177.300 -0.222 0.000 1.250 168 P CA -0.127 62.883 63.100 -0.149 0.000 0.793 168 P CB 0.770 32.341 31.700 -0.215 0.000 1.011 169 E N -0.612 119.372 120.200 -0.360 0.000 2.277 169 E HA 0.483 4.865 4.350 0.054 0.000 0.266 169 E C -1.182 175.116 176.600 -0.504 0.000 0.901 169 E CA -0.516 55.723 56.400 -0.269 0.000 0.782 169 E CB 1.577 31.202 29.700 -0.125 0.000 1.228 169 E HN 0.403 nan 8.360 nan 0.000 0.424 170 Y N 0.497 120.799 120.300 0.003 0.000 2.442 170 Y HA 0.423 5.005 4.550 0.053 0.000 0.344 170 Y C -0.245 175.657 175.900 0.003 0.000 0.976 170 Y CA -1.042 57.061 58.100 0.004 0.000 1.040 170 Y CB 1.928 40.388 38.460 -0.000 0.000 1.228 170 Y HN 0.412 nan 8.280 nan 0.000 0.451 171 R N 2.342 122.925 120.500 0.139 0.000 2.604 171 R HA 0.641 5.013 4.340 0.054 0.000 0.281 171 R C -2.122 174.231 176.300 0.089 0.000 1.020 171 R CA -1.068 55.085 56.100 0.089 0.000 0.899 171 R CB 1.633 31.961 30.300 0.047 0.000 1.205 171 R HN 0.641 nan 8.270 nan 0.000 0.450 172 L N 4.757 126.028 121.223 0.080 0.000 2.433 172 L HA 0.125 4.497 4.340 0.054 0.000 0.275 172 L C 0.578 177.494 176.870 0.077 0.000 1.128 172 L CA -0.088 54.807 54.840 0.092 0.000 0.875 172 L CB 0.467 42.586 42.059 0.099 0.000 1.171 172 L HN 0.817 nan 8.230 nan 0.000 0.463 173 I N 2.330 122.946 120.570 0.077 0.000 2.270 173 I HA 0.050 4.252 4.170 0.054 0.000 0.239 173 I C 0.982 177.128 176.117 0.049 0.000 1.080 173 I CA 1.213 62.545 61.300 0.054 0.000 1.383 173 I CB -1.062 36.966 38.000 0.047 0.000 1.097 173 I HN 0.800 nan 8.210 nan 0.000 0.420 174 S N -0.663 115.071 115.700 0.057 0.000 2.615 174 S HA 0.669 5.171 4.470 0.054 0.000 0.269 174 S C -1.008 173.598 174.600 0.010 0.000 1.161 174 S CA -0.772 57.446 58.200 0.030 0.000 0.817 174 S CB 2.486 65.691 63.200 0.008 0.000 1.131 174 S HN -0.152 nan 8.310 nan 0.000 0.467 175 V N 1.467 121.351 119.914 -0.050 0.000 2.577 175 V HA 0.593 4.746 4.120 0.054 0.000 0.303 175 V C -0.506 175.488 176.094 -0.167 0.000 1.042 175 V CA -0.487 61.699 62.300 -0.190 0.000 0.872 175 V CB 1.311 33.022 31.823 -0.187 0.000 0.998 175 V HN 0.985 nan 8.190 nan 0.000 0.423 176 E N 2.097 122.166 120.200 -0.217 0.000 2.316 176 E HA 0.801 5.184 4.350 0.054 0.000 0.258 176 E C 0.376 176.881 176.600 -0.158 0.000 0.952 176 E CA -0.243 56.071 56.400 -0.143 0.000 0.818 176 E CB 2.020 31.656 29.700 -0.106 0.000 1.260 176 E HN 1.100 nan 8.360 nan 0.000 0.416 177 G N 1.185 109.919 108.800 -0.110 0.000 2.796 177 G HA2 -0.178 3.814 3.960 0.054 0.000 0.226 177 G HA3 -0.178 3.814 3.960 0.054 0.000 0.226 177 G C -2.509 172.327 174.900 -0.106 0.000 1.381 177 G CA -0.664 44.366 45.100 -0.117 0.000 0.867 177 G HN 0.468 nan 8.290 nan 0.000 0.552 178 P HA 0.264 nan 4.420 nan 0.000 0.276 178 P C 0.651 177.912 177.300 -0.065 0.000 1.244 178 P CA -0.160 62.854 63.100 -0.144 0.000 0.801 178 P CB 0.440 32.001 31.700 -0.232 0.000 1.006 179 H N 0.145 119.195 119.070 -0.033 0.000 2.426 179 H HA -0.166 4.422 4.556 0.054 0.000 0.298 179 H C 1.760 177.108 175.328 0.034 0.000 1.107 179 H CA 1.224 57.279 56.048 0.011 0.000 1.298 179 H CB -0.085 29.719 29.762 0.070 0.000 1.377 179 H HN 0.608 nan 8.280 nan 0.000 0.519 180 H N 0.007 119.149 119.070 0.120 0.000 2.539 180 H HA 0.173 4.761 4.556 0.054 0.000 0.267 180 H C 0.609 175.968 175.328 0.052 0.000 0.982 180 H CA 0.484 56.577 56.048 0.075 0.000 1.146 180 H CB 0.351 30.144 29.762 0.051 0.000 1.382 180 H HN 0.149 nan 8.280 nan 0.000 0.577 181 K N 1.323 121.515 120.400 -0.347 0.000 3.350 181 K HA 0.198 4.551 4.320 0.054 0.000 0.167 181 K C -0.743 175.738 176.600 -0.198 0.000 1.058 181 K CA -0.375 55.765 56.287 -0.245 0.000 0.783 181 K CB 0.597 32.895 32.500 -0.335 0.000 0.872 181 K HN -0.022 nan 8.250 nan 0.000 0.561 182 K N 0.809 121.106 120.400 -0.171 0.000 2.219 182 K HA 0.154 4.506 4.320 0.054 0.000 0.258 182 K C -0.395 175.968 176.600 -0.395 0.000 1.008 182 K CA -0.396 55.693 56.287 -0.329 0.000 0.928 182 K CB 0.639 32.837 32.500 -0.504 0.000 0.983 182 K HN -0.116 nan 8.250 nan 0.000 0.484 183 K N 2.028 122.134 120.400 -0.490 0.000 2.376 183 K HA 0.344 4.696 4.320 0.054 0.000 0.257 183 K C -1.630 174.695 176.600 -0.458 0.000 0.939 183 K CA -0.403 55.694 56.287 -0.317 0.000 0.809 183 K CB 0.613 33.021 32.500 -0.153 0.000 1.121 183 K HN 0.296 nan 8.250 nan 0.000 0.425 184 F N 4.373 124.321 119.950 -0.003 0.000 2.443 184 F HA 0.541 5.101 4.527 0.054 0.000 0.335 184 F C 0.181 175.985 175.800 0.006 0.000 1.104 184 F CA -0.764 57.236 58.000 0.001 0.000 1.013 184 F CB 1.183 40.182 39.000 -0.002 0.000 1.136 184 F HN 0.197 nan 8.300 nan 0.000 0.470 185 I N 4.216 124.891 120.570 0.176 0.000 2.420 185 I HA 0.387 4.589 4.170 0.054 0.000 0.282 185 I C -1.054 175.135 176.117 0.120 0.000 1.019 185 I CA -0.638 60.729 61.300 0.113 0.000 1.130 185 I CB 1.315 39.351 38.000 0.061 0.000 1.262 185 I HN 0.235 nan 8.210 nan 0.000 0.454 186 V N 5.626 125.610 119.914 0.117 0.000 2.581 186 V HA 0.352 4.504 4.120 0.054 0.000 0.303 186 V C -0.048 176.112 176.094 0.111 0.000 1.041 186 V CA -0.685 61.685 62.300 0.118 0.000 0.907 186 V CB 2.180 34.077 31.823 0.122 0.000 0.994 186 V HN 0.714 nan 8.190 nan 0.000 0.442 187 E N 3.047 123.310 120.200 0.104 0.000 2.133 187 E HA 0.681 5.063 4.350 0.054 0.000 0.274 187 E C -0.537 176.097 176.600 0.057 0.000 0.930 187 E CA -0.614 55.827 56.400 0.068 0.000 0.770 187 E CB 1.607 31.327 29.700 0.034 0.000 1.104 187 E HN 0.851 nan 8.360 nan 0.000 0.403 188 A N 5.011 127.846 122.820 0.025 0.000 2.306 188 A HA 0.504 4.856 4.320 0.054 0.000 0.314 188 A C -0.587 176.905 177.584 -0.152 0.000 1.164 188 A CA -0.555 51.397 52.037 -0.141 0.000 0.822 188 A CB 0.881 19.860 19.000 -0.034 0.000 1.130 188 A HN 0.654 nan 8.150 nan 0.000 0.496 189 K N 1.407 121.655 120.400 -0.254 0.000 2.525 189 K HA 0.625 4.977 4.320 0.054 0.000 0.254 189 K C -2.387 174.116 176.600 -0.163 0.000 0.934 189 K CA -0.567 55.632 56.287 -0.147 0.000 0.802 189 K CB 1.681 34.113 32.500 -0.113 0.000 1.295 189 K HN 0.601 nan 8.250 nan 0.000 0.433 190 I N 4.034 124.537 120.570 -0.111 0.000 2.586 190 I HA 0.335 4.537 4.170 0.054 0.000 0.288 190 I C -0.365 175.606 176.117 -0.242 0.000 1.147 190 I CA 0.087 61.282 61.300 -0.174 0.000 1.047 190 I CB 1.405 39.337 38.000 -0.114 0.000 1.244 190 I HN 0.847 nan 8.210 nan 0.000 0.429 191 K N 4.207 124.395 120.400 -0.354 0.000 1.751 191 K HA -0.227 4.126 4.320 0.054 0.000 0.134 191 K C 0.283 176.800 176.600 -0.139 0.000 1.167 191 K CA 1.710 57.782 56.287 -0.358 0.000 0.330 191 K CB -0.782 31.344 32.500 -0.624 0.000 0.663 191 K HN 0.728 nan 8.250 nan 0.000 0.817 192 E N 0.520 120.690 120.200 -0.049 0.000 2.501 192 E HA 0.119 4.501 4.350 0.054 0.000 0.200 192 E C -0.420 176.104 176.600 -0.126 0.000 1.016 192 E CA 0.175 56.509 56.400 -0.110 0.000 0.921 192 E CB 0.133 29.726 29.700 -0.179 0.000 1.034 192 E HN 0.279 nan 8.360 nan 0.000 0.468 193 Y N 1.040 121.268 120.300 -0.120 0.000 2.327 193 Y HA 0.369 4.952 4.550 0.055 0.000 0.336 193 Y C 0.749 176.609 175.900 -0.067 0.000 1.035 193 Y CA -0.316 57.747 58.100 -0.062 0.000 1.165 193 Y CB 0.806 39.254 38.460 -0.019 0.000 1.181 193 Y HN -0.304 nan 8.280 nan 0.000 0.494 194 R N 1.223 121.765 120.500 0.070 0.000 2.744 194 R HA 0.756 5.128 4.340 0.054 0.000 0.279 194 R C -0.915 175.404 176.300 0.032 0.000 0.977 194 R CA -0.962 55.154 56.100 0.027 0.000 0.906 194 R CB 2.334 32.630 30.300 -0.007 0.000 1.197 194 R HN 0.737 nan 8.270 nan 0.000 0.463 195 T N -0.844 113.725 114.554 0.025 0.000 2.883 195 T HA 0.566 4.948 4.350 0.054 0.000 0.301 195 T C -0.561 174.159 174.700 0.033 0.000 1.158 195 T CA -0.890 61.227 62.100 0.029 0.000 1.007 195 T CB 1.338 70.227 68.868 0.034 0.000 1.186 195 T HN 0.262 nan 8.240 nan 0.000 0.499 196 L N 0.688 121.930 121.223 0.032 0.000 2.334 196 L HA 0.869 5.242 4.340 0.054 0.000 0.270 196 L C 0.537 177.434 176.870 0.045 0.000 1.018 196 L CA -0.974 53.891 54.840 0.041 0.000 0.811 196 L CB 2.010 44.088 42.059 0.031 0.000 1.271 196 L HN 1.089 nan 8.230 nan 0.000 0.443 197 G N 0.586 109.422 108.800 0.060 0.000 2.719 197 G HA2 0.536 4.528 3.960 0.054 0.000 0.298 197 G HA3 0.536 4.528 3.960 0.054 0.000 0.298 197 G C -1.952 172.990 174.900 0.069 0.000 1.411 197 G CA -0.246 44.889 45.100 0.058 0.000 0.991 197 G HN 0.543 nan 8.290 nan 0.000 0.509 198 E N 0.340 120.578 120.200 0.062 0.000 2.288 198 E HA 0.769 5.152 4.350 0.054 0.000 0.268 198 E C -0.071 176.581 176.600 0.087 0.000 0.885 198 E CA -0.728 55.718 56.400 0.077 0.000 0.767 198 E CB 2.417 32.147 29.700 0.050 0.000 1.220 198 E HN 1.018 nan 8.360 nan 0.000 0.427 199 G N 1.843 110.721 108.800 0.131 0.000 2.349 199 G HA2 0.079 4.071 3.960 0.054 0.000 0.294 199 G HA3 0.079 4.071 3.960 0.054 0.000 0.294 199 G C -0.629 174.409 174.900 0.230 0.000 1.380 199 G CA -0.612 44.570 45.100 0.136 0.000 0.811 199 G HN 0.433 nan 8.290 nan 0.000 0.519 200 K N -0.534 119.978 120.400 0.187 0.000 2.366 200 K HA 0.237 4.589 4.320 0.054 0.000 0.198 200 K C 1.115 177.954 176.600 0.399 0.000 1.044 200 K CA 1.141 57.566 56.287 0.231 0.000 0.973 200 K CB 0.185 32.759 32.500 0.124 0.000 0.767 200 K HN 0.669 nan 8.250 nan 0.000 0.475 201 S N -1.748 114.082 115.700 0.218 0.000 2.564 201 S HA 0.363 4.865 4.470 0.054 0.000 0.274 201 S C 0.298 174.574 174.600 -0.541 0.000 1.124 201 S CA -1.083 56.994 58.200 -0.206 0.000 0.869 201 S CB 1.974 65.096 63.200 -0.132 0.000 1.105 201 S HN -0.077 nan 8.310 nan 0.000 0.472 202 K N 1.124 120.895 120.400 -1.048 0.000 2.020 202 K HA -0.179 4.173 4.320 0.054 0.000 0.212 202 K C 1.996 178.406 176.600 -0.317 0.000 1.050 202 K CA 1.837 57.718 56.287 -0.677 0.000 0.929 202 K CB -0.307 31.863 32.500 -0.549 0.000 0.714 202 K HN 0.686 nan 8.250 nan 0.000 0.443 203 K N 1.292 121.528 120.400 -0.272 0.000 2.063 203 K HA -0.231 4.121 4.320 0.054 0.000 0.208 203 K C 2.121 178.643 176.600 -0.129 0.000 1.048 203 K CA 1.686 57.856 56.287 -0.194 0.000 0.928 203 K CB 0.025 32.428 32.500 -0.161 0.000 0.713 203 K HN 0.179 nan 8.250 nan 0.000 0.442 204 E N -0.099 120.046 120.200 -0.092 0.000 2.047 204 E HA -0.189 4.193 4.350 0.054 0.000 0.191 204 E C 1.813 178.413 176.600 -0.000 0.000 0.987 204 E CA 1.070 57.455 56.400 -0.024 0.000 0.799 204 E CB -0.171 29.535 29.700 0.009 0.000 0.752 204 E HN 0.404 nan 8.360 nan 0.000 0.449 205 A N 0.952 123.776 122.820 0.007 0.000 1.940 205 A HA -0.259 4.093 4.320 0.054 0.000 0.219 205 A C 1.926 179.528 177.584 0.031 0.000 1.176 205 A CA 1.866 53.932 52.037 0.049 0.000 0.631 205 A CB -0.560 18.501 19.000 0.102 0.000 0.814 205 A HN 0.373 nan 8.150 nan 0.000 0.446 206 E N -0.829 119.350 120.200 -0.035 0.000 2.072 206 E HA -0.177 4.205 4.350 0.054 0.000 0.191 206 E C 2.332 178.921 176.600 -0.018 0.000 0.985 206 E CA 1.077 57.431 56.400 -0.077 0.000 0.801 206 E CB -0.116 29.382 29.700 -0.337 0.000 0.750 206 E HN 0.523 nan 8.360 nan 0.000 0.452 207 Q N 0.439 120.230 119.800 -0.014 0.000 2.096 207 Q HA -0.153 4.219 4.340 0.054 0.000 0.204 207 Q C 2.134 178.186 176.000 0.087 0.000 0.982 207 Q CA 1.366 57.217 55.803 0.079 0.000 0.850 207 Q CB -0.184 28.615 28.738 0.101 0.000 0.901 207 Q HN 0.253 nan 8.270 nan 0.000 0.422 208 R N 0.052 120.577 120.500 0.042 0.000 2.066 208 R HA -0.017 4.355 4.340 0.054 0.000 0.232 208 R C 2.317 178.610 176.300 -0.012 0.000 1.131 208 R CA 1.098 57.192 56.100 -0.011 0.000 0.955 208 R CB -0.410 29.897 30.300 0.011 0.000 0.851 208 R HN 0.208 nan 8.270 nan 0.000 0.432 209 A N 1.340 124.192 122.820 0.053 0.000 1.940 209 A HA -0.150 4.202 4.320 0.054 0.000 0.219 209 A C 2.357 179.997 177.584 0.093 0.000 1.176 209 A CA 1.802 53.889 52.037 0.083 0.000 0.631 209 A CB -0.660 18.431 19.000 0.151 0.000 0.814 209 A HN 0.410 nan 8.150 nan 0.000 0.446 210 A N -0.624 122.285 122.820 0.150 0.000 1.898 210 A HA -0.158 4.194 4.320 0.054 0.000 0.216 210 A C 2.042 179.635 177.584 0.015 0.000 1.181 210 A CA 1.670 53.806 52.037 0.164 0.000 0.620 210 A CB -0.521 18.635 19.000 0.260 0.000 0.819 210 A HN 0.645 nan 8.150 nan 0.000 0.442 211 E N -0.497 119.607 120.200 -0.160 0.000 2.038 211 E HA -0.280 4.102 4.350 0.054 0.000 0.195 211 E C 2.016 178.476 176.600 -0.234 0.000 1.000 211 E CA 1.653 57.765 56.400 -0.481 0.000 0.803 211 E CB -0.108 29.076 29.700 -0.861 0.000 0.750 211 E HN 0.579 nan 8.360 nan 0.000 0.448 212 E N 0.402 120.521 120.200 -0.135 0.000 2.106 212 E HA -0.165 4.217 4.350 0.054 0.000 0.192 212 E C 1.912 178.503 176.600 -0.016 0.000 0.984 212 E CA 0.603 56.965 56.400 -0.063 0.000 0.806 212 E CB -0.242 29.439 29.700 -0.031 0.000 0.750 212 E HN 0.245 nan 8.360 nan 0.000 0.458 213 L N 0.065 121.289 121.223 0.003 0.000 2.291 213 L HA 0.093 4.465 4.340 0.054 0.000 0.214 213 L C 1.805 178.691 176.870 0.026 0.000 1.120 213 L CA 1.148 56.008 54.840 0.033 0.000 0.799 213 L CB -0.197 41.883 42.059 0.035 0.000 0.925 213 L HN 0.225 nan 8.230 nan 0.000 0.446 214 I N -0.054 120.521 120.570 0.009 0.000 2.202 214 I HA -0.296 3.906 4.170 0.054 0.000 0.242 214 I C 2.473 178.595 176.117 0.008 0.000 1.091 214 I CA 1.608 62.917 61.300 0.015 0.000 1.368 214 I CB -0.412 37.606 38.000 0.030 0.000 1.058 214 I HN 0.328 nan 8.210 nan 0.000 0.410 215 K N 1.084 121.484 120.400 -0.000 0.000 2.057 215 K HA -0.187 4.165 4.320 0.054 0.000 0.206 215 K C 2.182 178.801 176.600 0.033 0.000 1.050 215 K CA 1.253 57.545 56.287 0.009 0.000 0.935 215 K CB -0.759 31.738 32.500 -0.003 0.000 0.715 215 K HN 0.136 nan 8.250 nan 0.000 0.439 216 L N 1.658 122.912 121.223 0.050 0.000 2.263 216 L HA -0.090 4.282 4.340 0.054 0.000 0.216 216 L C 1.937 178.889 176.870 0.137 0.000 1.111 216 L CA 1.365 56.268 54.840 0.105 0.000 0.773 216 L CB -0.149 41.992 42.059 0.137 0.000 0.906 216 L HN 0.253 nan 8.230 nan 0.000 0.439 217 L N -1.554 119.702 121.223 0.055 0.000 2.130 217 L HA -0.043 4.329 4.340 0.054 0.000 0.200 217 L C 2.346 179.211 176.870 -0.009 0.000 1.075 217 L CA 0.774 55.602 54.840 -0.019 0.000 0.768 217 L CB -0.514 41.495 42.059 -0.083 0.000 0.933 217 L HN 0.184 nan 8.230 nan 0.000 0.451 218 E N 0.174 120.370 120.200 -0.007 0.000 2.265 218 E HA -0.268 4.114 4.350 0.054 0.000 0.196 218 E C 1.850 178.458 176.600 0.013 0.000 0.996 218 E CA 1.003 57.398 56.400 -0.009 0.000 0.832 218 E CB 0.009 29.707 29.700 -0.003 0.000 0.756 218 E HN 0.467 nan 8.360 nan 0.000 0.491 219 E N 0.917 121.138 120.200 0.035 0.000 2.015 219 E HA -0.092 4.290 4.350 0.054 0.000 0.191 219 E C 0.442 177.077 176.600 0.059 0.000 0.991 219 E CA 0.899 57.327 56.400 0.047 0.000 0.802 219 E CB 0.276 30.012 29.700 0.060 0.000 0.759 219 E HN -0.014 nan 8.360 nan 0.000 0.447 220 S N 0.000 115.758 115.700 0.096 0.000 2.498 220 S HA 0.000 4.502 4.470 0.054 0.000 0.327 220 S CA 0.000 58.272 58.200 0.120 0.000 1.107 220 S CB 0.000 63.319 63.200 0.198 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517