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 2g3b_1_B DATA FIRST_RESID 2 DATA SEQUENCE SERRDAILKA SATAIAQRGI RGLRVNDVAE VAGVSPGLLY YHFKDRIGLL DATA SEQUENCE EAALNYINDR ARAYRSEGEG SGDSARDRLT RSLLGEIQDR PEVVENSLAW DATA SEQUENCE NELRASAVYE EALRDPLART TAAWVSEIAD AIVQAQATGE ISRSLDPQPT DATA SEQUENCE AVTXTALVEG LSGRWLCKEI STEDARSHLL GAIDVVXS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.653 174.600 0.088 0.000 1.055 2 S CA 0.000 58.249 58.200 0.081 0.000 1.107 2 S CB 0.000 63.264 63.200 0.107 0.000 0.593 3 E N 2.062 122.305 120.200 0.071 0.000 2.338 3 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 3 E C 1.682 178.315 176.600 0.055 0.000 1.007 3 E CA 0.701 57.138 56.400 0.062 0.000 0.849 3 E CB -0.264 29.465 29.700 0.048 0.000 0.774 3 E HN 0.724 nan 8.360 nan 0.000 0.506 4 R N 1.296 121.836 120.500 0.067 0.000 2.090 4 R HA -0.020 4.320 4.340 -0.000 0.000 0.228 4 R C 2.565 178.869 176.300 0.006 0.000 1.110 4 R CA 1.077 57.200 56.100 0.039 0.000 0.973 4 R CB -0.068 30.272 30.300 0.068 0.000 0.869 4 R HN 0.065 nan 8.270 nan 0.000 0.440 5 R N 0.406 120.953 120.500 0.078 0.000 2.080 5 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 5 R C 1.390 177.740 176.300 0.084 0.000 1.137 5 R CA 2.266 58.439 56.100 0.122 0.000 0.943 5 R CB -0.352 30.080 30.300 0.221 0.000 0.846 5 R HN 0.212 nan 8.270 nan 0.000 0.431 6 D N -0.090 120.350 120.400 0.066 0.000 2.123 6 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 6 D C 1.691 177.928 176.300 -0.106 0.000 0.992 6 D CA 1.695 55.707 54.000 0.020 0.000 0.833 6 D CB -0.231 40.638 40.800 0.114 0.000 0.954 6 D HN 0.423 nan 8.370 nan 0.000 0.455 7 A N 0.361 123.152 122.820 -0.048 0.000 1.873 7 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 7 A C 2.409 179.923 177.584 -0.116 0.000 1.186 7 A CA 0.925 52.923 52.037 -0.066 0.000 0.616 7 A CB -0.738 18.246 19.000 -0.027 0.000 0.823 7 A HN 0.224 nan 8.150 nan 0.000 0.442 8 I N -0.507 120.001 120.570 -0.103 0.000 2.113 8 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 8 I C 2.286 178.271 176.117 -0.220 0.000 1.064 8 I CA 1.102 62.331 61.300 -0.120 0.000 1.320 8 I CB -0.401 37.574 38.000 -0.041 0.000 1.028 8 I HN 0.220 nan 8.210 nan 0.000 0.406 9 L N 0.623 121.668 121.223 -0.296 0.000 2.046 9 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 9 L C 2.432 178.918 176.870 -0.640 0.000 1.077 9 L CA 1.774 56.304 54.840 -0.517 0.000 0.747 9 L CB -1.284 40.387 42.059 -0.647 0.000 0.896 9 L HN 0.192 nan 8.230 nan 0.000 0.432 10 K N 0.205 120.217 120.400 -0.646 0.000 2.026 10 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 10 K C 2.059 178.562 176.600 -0.162 0.000 1.048 10 K CA 1.671 57.745 56.287 -0.354 0.000 0.929 10 K CB -0.547 31.873 32.500 -0.134 0.000 0.713 10 K HN 0.198 nan 8.250 nan 0.000 0.439 11 A N 0.001 122.733 122.820 -0.147 0.000 1.908 11 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 11 A C 2.292 179.814 177.584 -0.103 0.000 1.181 11 A CA 2.273 54.251 52.037 -0.098 0.000 0.627 11 A CB -0.907 18.039 19.000 -0.090 0.000 0.818 11 A HN 0.387 nan 8.150 nan 0.000 0.445 12 S N -0.088 115.521 115.700 -0.151 0.000 2.370 12 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 12 S C 2.303 176.844 174.600 -0.098 0.000 1.033 12 S CA 1.279 59.390 58.200 -0.148 0.000 1.011 12 S CB -0.510 62.553 63.200 -0.228 0.000 0.852 12 S HN 0.825 nan 8.310 nan 0.000 0.457 13 A N 1.497 124.267 122.820 -0.083 0.000 1.933 13 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 13 A C 2.449 180.037 177.584 0.007 0.000 1.175 13 A CA 2.183 54.220 52.037 0.000 0.000 0.628 13 A CB -1.402 17.651 19.000 0.087 0.000 0.814 13 A HN 0.653 nan 8.150 nan 0.000 0.444 14 T N -2.187 112.361 114.554 -0.010 0.000 2.777 14 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 14 T C 1.961 176.651 174.700 -0.017 0.000 1.040 14 T CA 1.762 63.859 62.100 -0.005 0.000 1.141 14 T CB -0.627 68.237 68.868 -0.008 0.000 0.868 14 T HN 0.583 nan 8.240 nan 0.000 0.444 15 A N 1.602 124.403 122.820 -0.032 0.000 1.908 15 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 15 A C 2.431 180.000 177.584 -0.025 0.000 1.181 15 A CA 1.601 53.619 52.037 -0.033 0.000 0.627 15 A CB -0.911 18.061 19.000 -0.047 0.000 0.818 15 A HN 0.627 nan 8.150 nan 0.000 0.445 16 I N -0.290 120.264 120.570 -0.026 0.000 2.179 16 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 16 I C 2.960 179.074 176.117 -0.005 0.000 1.088 16 I CA 1.124 62.414 61.300 -0.017 0.000 1.357 16 I CB -0.355 37.634 38.000 -0.019 0.000 1.051 16 I HN 0.356 nan 8.210 nan 0.000 0.409 17 A N -0.187 122.634 122.820 0.002 0.000 1.972 17 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 17 A C 2.207 179.787 177.584 -0.007 0.000 1.169 17 A CA 1.684 53.725 52.037 0.005 0.000 0.635 17 A CB -0.396 18.611 19.000 0.013 0.000 0.810 17 A HN 0.531 nan 8.150 nan 0.000 0.446 18 Q N -2.261 117.532 119.800 -0.010 0.000 2.396 18 Q HA 0.157 4.497 4.340 -0.000 0.000 0.220 18 Q C 1.939 177.931 176.000 -0.013 0.000 0.900 18 Q CA 0.445 56.239 55.803 -0.015 0.000 0.925 18 Q CB 0.412 29.141 28.738 -0.016 0.000 1.065 18 Q HN 0.579 nan 8.270 nan 0.000 0.535 19 R N -0.697 119.797 120.500 -0.010 0.000 2.287 19 R HA 0.232 4.572 4.340 -0.000 0.000 0.197 19 R C 0.210 176.509 176.300 -0.001 0.000 0.900 19 R CA 0.539 56.634 56.100 -0.009 0.000 1.052 19 R CB 1.363 31.656 30.300 -0.011 0.000 1.117 19 R HN 0.207 nan 8.270 nan 0.000 0.568 20 G N 0.817 109.619 108.800 0.003 0.000 2.758 20 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 20 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 20 G C 0.242 175.159 174.900 0.029 0.000 1.389 20 G CA -0.625 44.487 45.100 0.019 0.000 0.845 20 G HN 0.014 nan 8.290 nan 0.000 0.572 21 I N 0.313 120.920 120.570 0.062 0.000 2.480 21 I HA 0.062 4.232 4.170 -0.000 0.000 0.251 21 I C 1.972 178.159 176.117 0.118 0.000 1.124 21 I CA 0.697 62.043 61.300 0.077 0.000 1.444 21 I CB -0.399 37.643 38.000 0.069 0.000 1.098 21 I HN 0.552 nan 8.210 nan 0.000 0.428 22 R N 1.152 121.738 120.500 0.144 0.000 2.484 22 R HA 0.108 4.448 4.340 -0.000 0.000 0.293 22 R C 1.086 177.385 176.300 -0.001 0.000 1.023 22 R CA 0.995 57.118 56.100 0.039 0.000 1.037 22 R CB 0.191 30.391 30.300 -0.167 0.000 0.951 22 R HN 0.473 nan 8.270 nan 0.000 0.418 23 G N 3.413 112.211 108.800 -0.004 0.000 2.180 23 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 23 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 23 G C -0.087 174.816 174.900 0.004 0.000 0.989 23 G CA 0.368 45.465 45.100 -0.005 0.000 0.692 23 G HN 0.509 nan 8.290 nan 0.000 0.526 24 L N 0.376 121.607 121.223 0.014 0.000 2.360 24 L HA 0.784 5.124 4.340 -0.000 0.000 0.276 24 L C 0.474 177.347 176.870 0.004 0.000 1.121 24 L CA -0.510 54.333 54.840 0.004 0.000 0.845 24 L CB 0.799 42.858 42.059 0.000 0.000 1.143 24 L HN 0.221 nan 8.230 nan 0.000 0.452 25 R N 2.768 123.266 120.500 -0.004 0.000 2.873 25 R HA 0.436 4.776 4.340 -0.000 0.000 0.264 25 R C 0.731 177.017 176.300 -0.024 0.000 1.026 25 R CA -0.622 55.480 56.100 0.002 0.000 1.002 25 R CB 1.497 31.807 30.300 0.017 0.000 1.174 25 R HN 0.503 nan 8.270 nan 0.000 0.488 26 V N 2.144 122.041 119.914 -0.029 0.000 2.324 26 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 26 V C 1.344 177.375 176.094 -0.105 0.000 1.060 26 V CA 2.175 64.409 62.300 -0.109 0.000 1.042 26 V CB -0.453 31.239 31.823 -0.218 0.000 0.650 26 V HN 0.599 nan 8.190 nan 0.000 0.450 27 N N 0.102 118.773 118.700 -0.050 0.000 2.244 27 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 27 N C 1.505 176.993 175.510 -0.036 0.000 1.016 27 N CA 1.392 54.422 53.050 -0.035 0.000 0.866 27 N CB -0.445 38.043 38.487 0.002 0.000 0.980 27 N HN 0.512 nan 8.380 nan 0.000 0.430 28 D N 0.293 120.674 120.400 -0.032 0.000 2.097 28 D HA -0.079 4.561 4.640 -0.000 0.000 0.195 28 D C 2.049 178.322 176.300 -0.046 0.000 0.989 28 D CA 0.699 54.680 54.000 -0.032 0.000 0.827 28 D CB -0.348 40.436 40.800 -0.027 0.000 0.966 28 D HN 0.019 nan 8.370 nan 0.000 0.456 29 V N 1.738 121.614 119.914 -0.063 0.000 2.295 29 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 29 V C 2.614 178.660 176.094 -0.081 0.000 1.049 29 V CA 1.785 64.036 62.300 -0.083 0.000 1.024 29 V CB -0.865 30.890 31.823 -0.114 0.000 0.648 29 V HN 0.176 nan 8.190 nan 0.000 0.447 30 A N 0.123 122.894 122.820 -0.082 0.000 1.908 30 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 30 A C 2.213 179.769 177.584 -0.048 0.000 1.181 30 A CA 2.316 54.311 52.037 -0.069 0.000 0.627 30 A CB -0.539 18.418 19.000 -0.072 0.000 0.818 30 A HN 0.654 nan 8.150 nan 0.000 0.445 31 E N -0.212 119.964 120.200 -0.041 0.000 2.077 31 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 31 E C 1.685 178.266 176.600 -0.032 0.000 0.989 31 E CA 1.678 58.060 56.400 -0.030 0.000 0.800 31 E CB -0.278 29.408 29.700 -0.024 0.000 0.746 31 E HN 0.264 nan 8.360 nan 0.000 0.452 32 V N 0.723 120.613 119.914 -0.040 0.000 2.548 32 V HA -0.103 4.017 4.120 -0.000 0.000 0.249 32 V C 2.262 178.328 176.094 -0.046 0.000 1.055 32 V CA 1.544 63.820 62.300 -0.040 0.000 1.065 32 V CB -0.550 31.245 31.823 -0.046 0.000 0.681 32 V HN 0.464 nan 8.190 nan 0.000 0.462 33 A N -0.359 122.427 122.820 -0.056 0.000 2.123 33 A HA 0.351 4.671 4.320 -0.000 0.000 0.214 33 A C 2.058 179.615 177.584 -0.046 0.000 1.152 33 A CA 1.073 53.073 52.037 -0.062 0.000 0.728 33 A CB -0.483 18.471 19.000 -0.078 0.000 0.814 33 A HN 1.198 nan 8.150 nan 0.000 0.464 34 G N -1.147 107.632 108.800 -0.036 0.000 2.143 34 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.248 34 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.248 34 G C 0.323 175.211 174.900 -0.021 0.000 0.991 34 G CA 0.816 45.901 45.100 -0.025 0.000 0.689 34 G HN 1.765 nan 8.290 nan 0.000 0.522 35 V N -2.308 117.591 119.914 -0.025 0.000 3.113 35 V HA 0.965 5.085 4.120 -0.000 0.000 0.316 35 V C 0.707 176.795 176.094 -0.010 0.000 1.125 35 V CA -0.125 62.167 62.300 -0.014 0.000 1.026 35 V CB 1.559 33.372 31.823 -0.017 0.000 1.080 35 V HN 1.372 nan 8.190 nan 0.000 0.444 36 S N 0.720 116.424 115.700 0.006 0.000 2.614 36 S HA 0.434 4.904 4.470 -0.000 0.000 0.265 36 S C -1.701 172.900 174.600 0.001 0.000 1.303 36 S CA -0.595 57.611 58.200 0.011 0.000 1.000 36 S CB 0.747 63.963 63.200 0.028 0.000 0.935 36 S HN 0.718 nan 8.310 nan 0.000 0.551 37 P HA 0.031 nan 4.420 nan 0.000 0.216 37 P C 1.729 179.045 177.300 0.026 0.000 1.150 37 P CA 1.555 64.607 63.100 -0.081 0.000 0.837 37 P CB -0.542 31.157 31.700 -0.002 0.000 0.786 38 G N 0.107 109.005 108.800 0.164 0.000 2.446 38 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 38 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 38 G C 1.458 176.497 174.900 0.232 0.000 1.168 38 G CA 0.554 45.802 45.100 0.247 0.000 0.771 38 G HN 0.190 nan 8.290 nan 0.000 0.551 39 L N 0.214 121.531 121.223 0.157 0.000 2.046 39 L HA 0.153 4.493 4.340 -0.000 0.000 0.208 39 L C 2.688 179.752 176.870 0.324 0.000 1.077 39 L CA 1.202 56.176 54.840 0.224 0.000 0.747 39 L CB -0.591 41.552 42.059 0.141 0.000 0.896 39 L HN 0.259 nan 8.230 nan 0.000 0.432 40 L N -1.940 119.376 121.223 0.155 0.000 2.017 40 L HA -0.293 4.047 4.340 -0.000 0.000 0.208 40 L C 2.363 179.362 176.870 0.216 0.000 1.073 40 L CA 1.551 56.482 54.840 0.151 0.000 0.745 40 L CB -0.341 41.696 42.059 -0.037 0.000 0.894 40 L HN 0.271 nan 8.230 nan 0.000 0.432 41 Y N -2.164 118.268 120.300 0.221 0.000 2.274 41 Y HA -0.340 4.210 4.550 0.001 0.000 0.290 41 Y C 2.375 178.361 175.900 0.142 0.000 1.145 41 Y CA 1.530 59.735 58.100 0.176 0.000 1.203 41 Y CB -0.496 38.040 38.460 0.127 0.000 0.984 41 Y HN 0.283 nan 8.280 nan 0.000 0.533 42 Y N 0.321 120.738 120.300 0.195 0.000 2.128 42 Y HA -0.320 4.229 4.550 -0.000 0.000 0.284 42 Y C 2.210 178.056 175.900 -0.090 0.000 1.154 42 Y CA 2.048 60.178 58.100 0.050 0.000 1.149 42 Y CB -0.669 37.805 38.460 0.023 0.000 0.976 42 Y HN 0.130 nan 8.280 nan 0.000 0.505 43 H N -1.652 117.220 119.070 -0.331 0.000 2.357 43 H HA -0.023 4.533 4.556 0.000 0.000 0.301 43 H C 0.986 175.737 175.328 -0.960 0.000 1.082 43 H CA 2.465 57.998 56.048 -0.858 0.000 1.342 43 H CB -0.269 28.723 29.762 -1.285 0.000 1.389 43 H HN 0.441 nan 8.280 nan 0.000 0.511 44 F N -1.367 118.648 119.950 0.109 0.000 2.746 44 F HA 0.234 4.761 4.527 -0.000 0.000 0.320 44 F C 1.564 177.420 175.800 0.092 0.000 1.097 44 F CA 0.089 58.133 58.000 0.074 0.000 1.195 44 F CB 0.721 39.754 39.000 0.054 0.000 1.056 44 F HN -0.085 nan 8.300 nan 0.000 0.562 45 K N 0.805 121.348 120.400 0.238 0.000 7.487 45 K HA -0.306 4.014 4.320 -0.000 0.000 0.481 45 K C -0.858 175.933 176.600 0.318 0.000 0.360 45 K CA 2.253 58.663 56.287 0.204 0.000 1.960 45 K CB -1.520 31.046 32.500 0.110 0.000 0.652 45 K HN 0.524 nan 8.250 nan 0.000 0.846 46 D N -2.272 118.324 120.400 0.327 0.000 2.759 46 D HA 0.215 4.855 4.640 -0.000 0.000 0.321 46 D C 0.464 176.922 176.300 0.263 0.000 1.267 46 D CA -0.253 53.957 54.000 0.351 0.000 0.933 46 D CB 0.443 41.347 40.800 0.174 0.000 1.431 46 D HN 0.198 nan 8.370 nan 0.000 0.504 47 R N -0.480 120.154 120.500 0.222 0.000 2.091 47 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 47 R C 1.571 177.904 176.300 0.055 0.000 1.136 47 R CA 1.183 57.348 56.100 0.108 0.000 0.959 47 R CB -0.240 30.117 30.300 0.095 0.000 0.856 47 R HN 0.504 nan 8.270 nan 0.000 0.437 48 I N 0.547 121.155 120.570 0.064 0.000 2.315 48 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 48 I C 2.432 178.572 176.117 0.039 0.000 1.117 48 I CA 1.503 62.823 61.300 0.035 0.000 1.404 48 I CB -1.608 36.412 38.000 0.032 0.000 1.071 48 I HN 0.391 nan 8.210 nan 0.000 0.419 49 G N 1.117 109.967 108.800 0.083 0.000 2.440 49 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 49 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 49 G C 1.756 176.708 174.900 0.086 0.000 1.154 49 G CA 0.792 45.965 45.100 0.121 0.000 0.767 49 G HN 0.345 nan 8.290 nan 0.000 0.552 50 L N 0.479 121.711 121.223 0.015 0.000 2.017 50 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 50 L C 2.696 179.417 176.870 -0.250 0.000 1.073 50 L CA 1.487 56.164 54.840 -0.272 0.000 0.745 50 L CB -0.429 41.480 42.059 -0.250 0.000 0.894 50 L HN 0.218 nan 8.230 nan 0.000 0.432 51 L N -0.677 120.473 121.223 -0.122 0.000 2.093 51 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 51 L C 2.587 179.414 176.870 -0.073 0.000 1.085 51 L CA 1.666 56.445 54.840 -0.101 0.000 0.755 51 L CB -0.641 41.374 42.059 -0.072 0.000 0.904 51 L HN 0.453 nan 8.230 nan 0.000 0.435 52 E N 0.509 120.686 120.200 -0.038 0.000 2.072 52 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 52 E C 2.249 178.864 176.600 0.025 0.000 0.985 52 E CA 1.096 57.496 56.400 0.001 0.000 0.801 52 E CB 0.032 29.747 29.700 0.025 0.000 0.750 52 E HN 0.424 nan 8.360 nan 0.000 0.452 53 A N 1.123 123.947 122.820 0.006 0.000 1.933 53 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 53 A C 2.374 179.961 177.584 0.006 0.000 1.175 53 A CA 1.829 53.885 52.037 0.031 0.000 0.628 53 A CB -0.757 18.254 19.000 0.018 0.000 0.814 53 A HN 0.418 nan 8.150 nan 0.000 0.444 54 A N -0.430 122.338 122.820 -0.086 0.000 1.898 54 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 54 A C 2.196 179.853 177.584 0.120 0.000 1.181 54 A CA 1.372 53.393 52.037 -0.026 0.000 0.620 54 A CB -0.605 18.326 19.000 -0.116 0.000 0.819 54 A HN 0.632 nan 8.150 nan 0.000 0.442 55 L N -0.229 121.044 121.223 0.084 0.000 2.042 55 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 55 L C 2.101 179.135 176.870 0.274 0.000 1.076 55 L CA 1.877 56.815 54.840 0.164 0.000 0.749 55 L CB -0.407 41.671 42.059 0.032 0.000 0.893 55 L HN 0.347 nan 8.230 nan 0.000 0.432 56 N N -0.816 117.994 118.700 0.183 0.000 2.188 56 N HA -0.252 4.488 4.740 -0.000 0.000 0.184 56 N C 1.690 177.281 175.510 0.135 0.000 1.018 56 N CA 1.625 54.769 53.050 0.155 0.000 0.858 56 N CB -0.497 38.062 38.487 0.122 0.000 0.989 56 N HN 0.512 nan 8.380 nan 0.000 0.426 57 Y N 1.565 121.893 120.300 0.047 0.000 2.145 57 Y HA -0.106 4.444 4.550 -0.000 0.000 0.286 57 Y C 2.197 178.097 175.900 0.000 0.000 1.145 57 Y CA 1.463 59.574 58.100 0.018 0.000 1.148 57 Y CB -0.375 38.093 38.460 0.014 0.000 0.981 57 Y HN -0.055 nan 8.280 nan 0.000 0.507 58 I N 0.452 121.115 120.570 0.156 0.000 2.252 58 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 58 I C 2.281 178.310 176.117 -0.146 0.000 1.102 58 I CA 1.687 63.033 61.300 0.076 0.000 1.385 58 I CB -0.575 37.636 38.000 0.351 0.000 1.064 58 I HN 0.312 nan 8.210 nan 0.000 0.414 59 N N 1.118 119.760 118.700 -0.096 0.000 2.104 59 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 59 N C 1.493 176.793 175.510 -0.350 0.000 1.024 59 N CA 1.826 54.656 53.050 -0.367 0.000 0.853 59 N CB -0.112 38.306 38.487 -0.115 0.000 1.008 59 N HN 0.188 nan 8.380 nan 0.000 0.424 60 D N -0.241 119.996 120.400 -0.271 0.000 2.117 60 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 60 D C 2.009 178.057 176.300 -0.419 0.000 0.987 60 D CA 0.821 54.645 54.000 -0.293 0.000 0.829 60 D CB -0.154 40.499 40.800 -0.246 0.000 0.961 60 D HN 0.349 nan 8.370 nan 0.000 0.460 61 R N 0.461 120.638 120.500 -0.540 0.000 2.092 61 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 61 R C 2.270 178.000 176.300 -0.951 0.000 1.119 61 R CA 1.104 56.759 56.100 -0.742 0.000 0.970 61 R CB -0.172 29.731 30.300 -0.661 0.000 0.864 61 R HN 0.080 nan 8.270 nan 0.000 0.440 62 A N 1.213 123.654 122.820 -0.631 0.000 1.902 62 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 62 A C 2.053 179.367 177.584 -0.451 0.000 1.181 62 A CA 1.223 52.957 52.037 -0.505 0.000 0.623 62 A CB -0.345 18.273 19.000 -0.637 0.000 0.818 62 A HN 0.210 nan 8.150 nan 0.000 0.443 63 R N -0.480 119.764 120.500 -0.427 0.000 2.081 63 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 63 R C 2.515 178.665 176.300 -0.250 0.000 1.131 63 R CA 1.227 57.146 56.100 -0.303 0.000 0.960 63 R CB -0.532 29.622 30.300 -0.243 0.000 0.856 63 R HN 0.520 nan 8.270 nan 0.000 0.436 64 A N 0.827 123.450 122.820 -0.328 0.000 1.865 64 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 64 A C 1.859 179.352 177.584 -0.151 0.000 1.191 64 A CA 1.466 53.340 52.037 -0.271 0.000 0.623 64 A CB -0.847 17.931 19.000 -0.370 0.000 0.826 64 A HN 0.301 nan 8.150 nan 0.000 0.444 65 Y N -0.110 120.106 120.300 -0.141 0.000 2.207 65 Y HA -0.161 4.389 4.550 0.000 0.000 0.287 65 Y C 2.514 178.342 175.900 -0.121 0.000 1.156 65 Y CA 1.345 59.369 58.100 -0.126 0.000 1.182 65 Y CB -0.619 37.755 38.460 -0.144 0.000 0.979 65 Y HN 0.284 nan 8.280 nan 0.000 0.521 66 R N -0.314 120.182 120.500 -0.007 0.000 2.276 66 R HA -0.011 4.329 4.340 -0.000 0.000 0.203 66 R C 1.778 178.069 176.300 -0.014 0.000 1.017 66 R CA 1.121 57.202 56.100 -0.032 0.000 1.010 66 R CB -0.190 30.052 30.300 -0.096 0.000 0.900 66 R HN 0.379 nan 8.270 nan 0.000 0.469 67 S N -0.748 114.936 115.700 -0.026 0.000 2.603 67 S HA 0.085 4.555 4.470 -0.000 0.000 0.232 67 S C 0.281 174.874 174.600 -0.011 0.000 1.016 67 S CA -0.513 57.674 58.200 -0.021 0.000 0.976 67 S CB 0.442 63.619 63.200 -0.039 0.000 0.921 67 S HN 0.086 nan 8.310 nan 0.000 0.516 68 E N 1.577 121.778 120.200 0.003 0.000 2.606 68 E HA 0.330 4.680 4.350 -0.000 0.000 0.248 68 E C 1.023 177.626 176.600 0.005 0.000 1.005 68 E CA 1.043 57.450 56.400 0.012 0.000 0.946 68 E CB -0.255 29.466 29.700 0.035 0.000 0.928 68 E HN 0.671 nan 8.360 nan 0.000 0.494 69 G N 3.469 112.270 108.800 0.001 0.000 2.141 69 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.242 69 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.242 69 G C 0.119 175.018 174.900 -0.002 0.000 0.982 69 G CA 0.053 45.152 45.100 -0.001 0.000 0.662 69 G HN 0.604 nan 8.290 nan 0.000 0.527 70 E N -0.103 120.096 120.200 -0.003 0.000 2.492 70 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 70 E C 0.867 177.465 176.600 -0.003 0.000 1.047 70 E CA 1.273 57.672 56.400 -0.003 0.000 0.968 70 E CB 0.355 30.051 29.700 -0.006 0.000 0.960 70 E HN 0.792 nan 8.360 nan 0.000 0.452 71 G N 0.555 109.354 108.800 -0.002 0.000 2.718 71 G HA2 0.292 4.252 3.960 -0.000 0.000 0.295 71 G HA3 0.292 4.252 3.960 -0.000 0.000 0.295 71 G C -0.937 173.962 174.900 -0.002 0.000 1.421 71 G CA -0.561 44.538 45.100 -0.002 0.000 0.902 71 G HN 0.494 nan 8.290 nan 0.000 0.501 72 S N 0.035 115.734 115.700 -0.002 0.000 2.515 72 S HA 0.433 4.903 4.470 -0.000 0.000 0.285 72 S C 1.268 175.867 174.600 -0.001 0.000 1.265 72 S CA 0.741 58.940 58.200 -0.002 0.000 1.079 72 S CB 0.631 63.830 63.200 -0.002 0.000 0.877 72 S HN 2.561 nan 8.310 nan 0.000 0.493 73 G N 2.904 111.703 108.800 -0.001 0.000 2.359 73 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.298 73 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.298 73 G C -0.441 174.459 174.900 -0.001 0.000 1.030 73 G CA -0.058 45.041 45.100 -0.001 0.000 1.149 73 G HN 0.849 nan 8.290 nan 0.000 0.512 74 D N 0.311 120.710 120.400 -0.000 0.000 2.341 74 D HA 0.469 5.109 4.640 -0.000 0.000 0.245 74 D C 1.371 177.671 176.300 -0.000 0.000 1.106 74 D CA 0.554 54.554 54.000 -0.000 0.000 0.905 74 D CB 1.262 42.062 40.800 0.001 0.000 1.202 74 D HN 0.603 nan 8.370 nan 0.000 0.426 75 S N 0.706 116.406 115.700 -0.001 0.000 2.572 75 S HA 0.172 4.642 4.470 -0.000 0.000 0.267 75 S C 1.363 175.963 174.600 -0.001 0.000 1.361 75 S CA -0.018 58.181 58.200 -0.001 0.000 1.009 75 S CB 1.025 64.224 63.200 -0.002 0.000 0.888 75 S HN 0.465 nan 8.310 nan 0.000 0.553 76 A N 2.024 124.843 122.820 -0.002 0.000 1.883 76 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 76 A C 2.328 179.911 177.584 -0.002 0.000 1.186 76 A CA 1.879 53.915 52.037 -0.002 0.000 0.624 76 A CB -1.063 17.934 19.000 -0.005 0.000 0.822 76 A HN 0.982 nan 8.150 nan 0.000 0.444 77 R N -0.442 120.057 120.500 -0.002 0.000 2.096 77 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 77 R C 1.559 177.859 176.300 0.000 0.000 1.139 77 R CA 2.125 58.224 56.100 -0.002 0.000 0.952 77 R CB -0.428 29.870 30.300 -0.003 0.000 0.854 77 R HN 0.487 nan 8.270 nan 0.000 0.436 78 D N -0.204 120.196 120.400 0.000 0.000 2.097 78 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 78 D C 2.114 178.418 176.300 0.006 0.000 0.989 78 D CA 1.294 55.294 54.000 0.002 0.000 0.827 78 D CB -0.156 40.644 40.800 0.001 0.000 0.966 78 D HN 0.312 nan 8.370 nan 0.000 0.456 79 R N -0.165 120.340 120.500 0.008 0.000 2.073 79 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 79 R C 2.323 178.637 176.300 0.023 0.000 1.134 79 R CA 0.584 56.693 56.100 0.015 0.000 0.952 79 R CB -0.392 29.915 30.300 0.012 0.000 0.850 79 R HN 0.120 nan 8.270 nan 0.000 0.433 80 L N 0.280 121.511 121.223 0.014 0.000 2.046 80 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 80 L C 2.301 179.187 176.870 0.027 0.000 1.077 80 L CA 1.831 56.680 54.840 0.016 0.000 0.747 80 L CB -0.675 41.384 42.059 -0.000 0.000 0.896 80 L HN 0.178 nan 8.230 nan 0.000 0.432 81 T N -1.307 113.257 114.554 0.016 0.000 2.708 81 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 81 T C 2.107 176.818 174.700 0.019 0.000 1.037 81 T CA 1.262 63.369 62.100 0.012 0.000 1.146 81 T CB -0.144 68.725 68.868 0.000 0.000 0.865 81 T HN 0.227 nan 8.240 nan 0.000 0.435 82 R N 0.640 121.153 120.500 0.021 0.000 2.081 82 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 82 R C 2.920 179.248 176.300 0.047 0.000 1.131 82 R CA 1.450 57.563 56.100 0.021 0.000 0.960 82 R CB -0.371 29.940 30.300 0.017 0.000 0.856 82 R HN 0.266 nan 8.270 nan 0.000 0.436 83 S N 0.248 116.001 115.700 0.088 0.000 2.414 83 S HA 0.026 4.496 4.470 -0.000 0.000 0.227 83 S C 1.825 176.608 174.600 0.304 0.000 1.022 83 S CA 0.670 58.982 58.200 0.186 0.000 0.958 83 S CB 0.058 63.392 63.200 0.223 0.000 0.797 83 S HN 0.205 nan 8.310 nan 0.000 0.493 84 L N 0.145 121.487 121.223 0.199 0.000 2.209 84 L HA 0.131 4.471 4.340 -0.000 0.000 0.207 84 L C 1.785 178.723 176.870 0.113 0.000 1.094 84 L CA 0.514 55.475 54.840 0.201 0.000 0.790 84 L CB -0.197 41.917 42.059 0.092 0.000 0.932 84 L HN 0.299 nan 8.230 nan 0.000 0.447 85 L N -0.754 120.490 121.223 0.035 0.000 2.513 85 L HA 0.185 4.525 4.340 -0.000 0.000 0.222 85 L C 2.450 179.270 176.870 -0.083 0.000 1.096 85 L CA 0.770 55.582 54.840 -0.047 0.000 0.857 85 L CB -0.747 41.276 42.059 -0.059 0.000 1.026 85 L HN 0.060 nan 8.230 nan 0.000 0.469 86 G N -0.512 108.262 108.800 -0.043 0.000 2.475 86 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 86 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 86 G C 1.342 176.184 174.900 -0.096 0.000 1.125 86 G CA 0.667 45.735 45.100 -0.054 0.000 0.755 86 G HN 0.465 nan 8.290 nan 0.000 0.565 87 E N -0.649 119.478 120.200 -0.122 0.000 2.463 87 E HA 0.248 4.598 4.350 -0.000 0.000 0.193 87 E C -0.118 176.370 176.600 -0.186 0.000 1.041 87 E CA -0.192 56.133 56.400 -0.124 0.000 0.879 87 E CB 0.453 30.060 29.700 -0.154 0.000 0.997 87 E HN 0.381 nan 8.360 nan 0.000 0.478 88 I N 2.142 122.492 120.570 -0.366 0.000 2.537 88 I HA 0.207 4.377 4.170 -0.000 0.000 0.276 88 I C -0.661 175.100 176.117 -0.593 0.000 1.063 88 I CA -0.244 60.534 61.300 -0.870 0.000 1.144 88 I CB 0.766 38.214 38.000 -0.921 0.000 1.252 88 I HN -0.142 nan 8.210 nan 0.000 0.480 89 Q N 3.300 122.904 119.800 -0.326 0.000 2.416 89 Q HA 0.280 4.620 4.340 -0.000 0.000 0.281 89 Q C -0.499 175.570 176.000 0.116 0.000 1.067 89 Q CA -0.898 54.833 55.803 -0.120 0.000 0.809 89 Q CB 2.809 31.461 28.738 -0.144 0.000 1.418 89 Q HN 0.325 nan 8.270 nan 0.000 0.411 90 D N 0.446 120.904 120.400 0.097 0.000 2.348 90 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 90 D C 0.144 176.479 176.300 0.059 0.000 0.970 90 D CA 0.673 54.753 54.000 0.133 0.000 0.889 90 D CB 0.304 41.157 40.800 0.087 0.000 0.912 90 D HN 0.164 nan 8.370 nan 0.000 0.524 91 R N 1.315 121.816 120.500 0.003 0.000 2.486 91 R HA -0.044 4.296 4.340 -0.000 0.000 0.303 91 R C -1.613 174.671 176.300 -0.027 0.000 0.958 91 R CA -0.898 55.181 56.100 -0.036 0.000 1.077 91 R CB 0.715 30.951 30.300 -0.105 0.000 0.921 91 R HN -0.057 nan 8.270 nan 0.000 0.406 92 P HA -0.152 nan 4.420 nan 0.000 0.216 92 P C 0.325 177.624 177.300 -0.002 0.000 1.150 92 P CA 1.380 64.477 63.100 -0.005 0.000 0.843 92 P CB 0.215 31.916 31.700 0.001 0.000 0.787 93 E N -1.088 119.110 120.200 -0.004 0.000 2.299 93 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 93 E C 1.834 178.441 176.600 0.010 0.000 0.998 93 E CA 0.295 56.722 56.400 0.046 0.000 0.851 93 E CB -0.194 29.570 29.700 0.107 0.000 0.795 93 E HN 0.050 nan 8.360 nan 0.000 0.492 94 V N 0.722 120.511 119.914 -0.207 0.000 2.270 94 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 94 V C 2.314 178.408 176.094 -0.000 0.000 1.043 94 V CA 1.318 63.401 62.300 -0.362 0.000 1.014 94 V CB -0.372 31.148 31.823 -0.504 0.000 0.645 94 V HN 0.130 nan 8.190 nan 0.000 0.447 95 V N 0.013 119.959 119.914 0.054 0.000 2.287 95 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 95 V C 2.417 178.515 176.094 0.008 0.000 1.053 95 V CA 2.289 64.607 62.300 0.031 0.000 1.027 95 V CB -0.769 31.012 31.823 -0.071 0.000 0.646 95 V HN 0.616 nan 8.190 nan 0.000 0.447 96 E N 0.187 120.402 120.200 0.026 0.000 2.058 96 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 96 E C 2.128 178.789 176.600 0.102 0.000 0.997 96 E CA 1.639 58.068 56.400 0.048 0.000 0.801 96 E CB -0.293 29.443 29.700 0.059 0.000 0.746 96 E HN 0.614 nan 8.360 nan 0.000 0.450 97 N N 0.133 118.923 118.700 0.150 0.000 2.084 97 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 97 N C 1.699 177.330 175.510 0.202 0.000 1.030 97 N CA 1.609 54.779 53.050 0.201 0.000 0.849 97 N CB 0.027 38.697 38.487 0.305 0.000 1.012 97 N HN -0.078 nan 8.380 nan 0.000 0.423 98 S N -0.078 115.737 115.700 0.193 0.000 2.402 98 S HA 0.001 4.471 4.470 -0.000 0.000 0.229 98 S C 1.893 176.613 174.600 0.200 0.000 1.021 98 S CA 0.534 58.873 58.200 0.232 0.000 0.974 98 S CB -0.234 63.160 63.200 0.323 0.000 0.800 98 S HN 0.279 nan 8.310 nan 0.000 0.484 99 L N 1.188 122.473 121.223 0.103 0.000 2.012 99 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 99 L C 2.786 179.708 176.870 0.087 0.000 1.073 99 L CA 1.412 56.283 54.840 0.052 0.000 0.748 99 L CB -0.654 41.403 42.059 -0.004 0.000 0.891 99 L HN 0.330 nan 8.230 nan 0.000 0.431 100 A N -0.932 121.958 122.820 0.118 0.000 1.898 100 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 100 A C 2.186 179.854 177.584 0.141 0.000 1.181 100 A CA 1.174 53.277 52.037 0.111 0.000 0.620 100 A CB -0.996 18.082 19.000 0.129 0.000 0.819 100 A HN 0.659 nan 8.150 nan 0.000 0.442 101 W N 1.090 122.406 121.300 0.028 0.000 2.358 101 W HA -0.243 4.417 4.660 0.000 0.000 0.303 101 W C 1.968 178.503 176.519 0.028 0.000 1.208 101 W CA 2.028 59.384 57.345 0.019 0.000 1.274 101 W CB -0.365 29.099 29.460 0.007 0.000 1.138 101 W HN 0.543 nan 8.180 nan 0.000 0.515 102 N N 0.869 119.678 118.700 0.181 0.000 2.094 102 N HA -0.298 4.442 4.740 -0.000 0.000 0.191 102 N C 1.652 177.152 175.510 -0.016 0.000 1.023 102 N CA 2.385 55.489 53.050 0.091 0.000 0.857 102 N CB -0.521 38.038 38.487 0.120 0.000 1.013 102 N HN 0.068 nan 8.380 nan 0.000 0.426 103 E N 0.138 120.328 120.200 -0.017 0.000 2.106 103 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 103 E C 1.957 178.485 176.600 -0.120 0.000 0.984 103 E CA 0.982 57.358 56.400 -0.041 0.000 0.806 103 E CB -0.388 29.304 29.700 -0.014 0.000 0.750 103 E HN 0.474 nan 8.360 nan 0.000 0.458 104 L N 0.151 121.253 121.223 -0.202 0.000 2.046 104 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 104 L C 2.697 179.340 176.870 -0.377 0.000 1.077 104 L CA 1.534 56.183 54.840 -0.319 0.000 0.747 104 L CB -0.472 41.310 42.059 -0.461 0.000 0.896 104 L HN 0.134 nan 8.230 nan 0.000 0.432 105 R N 0.834 121.078 120.500 -0.426 0.000 2.083 105 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 105 R C 2.161 178.356 176.300 -0.174 0.000 1.137 105 R CA 1.919 57.841 56.100 -0.297 0.000 0.951 105 R CB -0.841 29.339 30.300 -0.200 0.000 0.851 105 R HN 0.302 nan 8.270 nan 0.000 0.434 106 A N -0.021 122.728 122.820 -0.119 0.000 1.908 106 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 106 A C 2.275 179.777 177.584 -0.136 0.000 1.181 106 A CA 2.191 54.191 52.037 -0.061 0.000 0.627 106 A CB -1.008 17.994 19.000 0.004 0.000 0.818 106 A HN 0.653 nan 8.150 nan 0.000 0.445 107 S N -0.186 115.361 115.700 -0.255 0.000 2.428 107 S HA 0.167 4.637 4.470 -0.000 0.000 0.230 107 S C 1.955 176.028 174.600 -0.880 0.000 1.014 107 S CA 1.075 58.893 58.200 -0.637 0.000 0.957 107 S CB -0.504 62.465 63.200 -0.385 0.000 0.784 107 S HN 0.901 nan 8.310 nan 0.000 0.499 108 A N 1.318 123.864 122.820 -0.457 0.000 2.121 108 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 108 A C 2.218 179.643 177.584 -0.265 0.000 1.154 108 A CA 1.105 52.942 52.037 -0.334 0.000 0.679 108 A CB -0.911 17.952 19.000 -0.227 0.000 0.795 108 A HN 0.446 nan 8.150 nan 0.000 0.458 109 V N -0.737 119.031 119.914 -0.244 0.000 2.287 109 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 109 V C 2.376 178.441 176.094 -0.048 0.000 1.053 109 V CA 2.402 64.647 62.300 -0.091 0.000 1.027 109 V CB -1.065 30.769 31.823 0.018 0.000 0.646 109 V HN 0.919 nan 8.190 nan 0.000 0.447 110 Y N -1.282 119.006 120.300 -0.021 0.000 2.462 110 Y HA 0.449 4.998 4.550 -0.000 0.000 0.253 110 Y C 1.032 176.922 175.900 -0.017 0.000 1.095 110 Y CA -0.496 57.595 58.100 -0.016 0.000 1.283 110 Y CB 0.002 38.454 38.460 -0.014 0.000 1.138 110 Y HN 0.081 nan 8.280 nan 0.000 0.522 111 E N 2.776 122.732 120.200 -0.406 0.000 2.026 111 E HA 0.070 4.420 4.350 -0.000 0.000 0.253 111 E C 0.126 176.646 176.600 -0.133 0.000 1.056 111 E CA 0.017 56.303 56.400 -0.189 0.000 0.927 111 E CB 0.545 30.087 29.700 -0.264 0.000 1.172 111 E HN 0.651 nan 8.360 nan 0.000 0.445 112 E N 1.064 121.230 120.200 -0.056 0.000 2.204 112 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 112 E C 1.546 178.120 176.600 -0.043 0.000 0.990 112 E CA 0.917 57.289 56.400 -0.046 0.000 0.821 112 E CB 0.138 29.830 29.700 -0.013 0.000 0.750 112 E HN 0.343 nan 8.360 nan 0.000 0.477 113 A N 1.002 123.801 122.820 -0.035 0.000 2.121 113 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 113 A C 2.017 179.578 177.584 -0.038 0.000 1.154 113 A CA 0.599 52.622 52.037 -0.023 0.000 0.679 113 A CB -0.297 18.698 19.000 -0.008 0.000 0.795 113 A HN 0.140 nan 8.150 nan 0.000 0.458 114 L N -1.412 119.767 121.223 -0.072 0.000 2.558 114 L HA 0.027 4.367 4.340 -0.000 0.000 0.225 114 L C 2.496 179.313 176.870 -0.089 0.000 1.128 114 L CA 0.153 54.937 54.840 -0.093 0.000 0.868 114 L CB -0.245 41.725 42.059 -0.148 0.000 1.006 114 L HN 0.354 nan 8.230 nan 0.000 0.454 115 R N 0.289 120.746 120.500 -0.071 0.000 2.066 115 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 115 R C 1.814 178.101 176.300 -0.021 0.000 1.131 115 R CA 1.925 57.993 56.100 -0.054 0.000 0.955 115 R CB -0.323 29.952 30.300 -0.042 0.000 0.851 115 R HN 0.308 nan 8.270 nan 0.000 0.432 116 D N 0.370 120.765 120.400 -0.009 0.000 2.084 116 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 116 D C -0.782 175.534 176.300 0.027 0.000 0.990 116 D CA 1.082 55.088 54.000 0.012 0.000 0.826 116 D CB -0.491 40.317 40.800 0.013 0.000 0.971 116 D HN 0.071 nan 8.370 nan 0.000 0.453 117 P HA -0.112 nan 4.420 nan 0.000 0.217 117 P C 1.786 179.135 177.300 0.081 0.000 1.150 117 P CA 0.716 63.847 63.100 0.051 0.000 0.832 117 P CB -0.086 31.638 31.700 0.040 0.000 0.787 118 L N 0.052 121.291 121.223 0.027 0.000 2.046 118 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 118 L C 2.451 179.396 176.870 0.125 0.000 1.077 118 L CA 1.969 56.833 54.840 0.040 0.000 0.747 118 L CB -1.495 40.497 42.059 -0.111 0.000 0.896 118 L HN -0.102 nan 8.230 nan 0.000 0.432 119 A N -0.487 122.380 122.820 0.078 0.000 1.877 119 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 119 A C 2.442 180.092 177.584 0.109 0.000 1.186 119 A CA 1.759 53.847 52.037 0.086 0.000 0.620 119 A CB -0.525 18.505 19.000 0.049 0.000 0.822 119 A HN 0.471 nan 8.150 nan 0.000 0.443 120 R N -0.681 119.877 120.500 0.098 0.000 2.066 120 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 120 R C 2.523 178.898 176.300 0.124 0.000 1.131 120 R CA 1.945 58.101 56.100 0.094 0.000 0.955 120 R CB -0.732 29.612 30.300 0.074 0.000 0.851 120 R HN 0.770 nan 8.270 nan 0.000 0.432 121 T N -1.899 112.756 114.554 0.168 0.000 2.821 121 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 121 T C 1.955 176.795 174.700 0.235 0.000 1.046 121 T CA 1.627 63.839 62.100 0.186 0.000 1.139 121 T CB -0.447 68.585 68.868 0.274 0.000 0.871 121 T HN 0.082 nan 8.240 nan 0.000 0.454 122 T N 2.113 116.854 114.554 0.312 0.000 2.821 122 T HA 0.144 4.494 4.350 -0.000 0.000 0.267 122 T C 2.461 177.316 174.700 0.259 0.000 1.046 122 T CA 1.079 63.403 62.100 0.373 0.000 1.139 122 T CB -0.746 68.340 68.868 0.364 0.000 0.871 122 T HN 0.596 nan 8.240 nan 0.000 0.454 123 A N 1.422 124.343 122.820 0.168 0.000 1.940 123 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 123 A C 2.605 180.254 177.584 0.108 0.000 1.176 123 A CA 1.795 53.895 52.037 0.106 0.000 0.631 123 A CB -0.963 18.082 19.000 0.074 0.000 0.814 123 A HN 0.513 nan 8.150 nan 0.000 0.446 124 A N -1.701 121.196 122.820 0.129 0.000 1.930 124 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 124 A C 1.939 179.627 177.584 0.174 0.000 1.175 124 A CA 1.502 53.607 52.037 0.113 0.000 0.627 124 A CB -0.737 18.311 19.000 0.080 0.000 0.815 124 A HN 0.833 nan 8.150 nan 0.000 0.443 125 W N 0.848 122.139 121.300 -0.015 0.000 2.379 125 W HA -0.130 4.530 4.660 -0.000 0.000 0.307 125 W C 2.001 178.514 176.519 -0.009 0.000 1.200 125 W CA 1.709 59.038 57.345 -0.026 0.000 1.297 125 W CB -0.798 28.643 29.460 -0.031 0.000 1.140 125 W HN 0.104 nan 8.180 nan 0.000 0.507 126 V N 0.434 120.380 119.914 0.053 0.000 2.332 126 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 126 V C 2.616 178.677 176.094 -0.056 0.000 1.055 126 V CA 2.338 64.557 62.300 -0.134 0.000 1.038 126 V CB -1.432 30.339 31.823 -0.086 0.000 0.651 126 V HN 0.319 nan 8.190 nan 0.000 0.450 127 S N -0.524 115.184 115.700 0.013 0.000 2.399 127 S HA -0.247 4.223 4.470 -0.000 0.000 0.231 127 S C 2.033 176.642 174.600 0.016 0.000 1.022 127 S CA 1.852 60.060 58.200 0.014 0.000 0.983 127 S CB -0.258 62.959 63.200 0.029 0.000 0.803 127 S HN 0.684 nan 8.310 nan 0.000 0.480 128 E N 1.448 121.675 120.200 0.044 0.000 2.058 128 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 128 E C 1.813 178.423 176.600 0.017 0.000 0.997 128 E CA 1.546 57.975 56.400 0.048 0.000 0.801 128 E CB -0.463 29.300 29.700 0.104 0.000 0.746 128 E HN 0.506 nan 8.360 nan 0.000 0.450 129 I N 0.816 121.377 120.570 -0.016 0.000 2.202 129 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 129 I C 2.396 178.487 176.117 -0.044 0.000 1.091 129 I CA 1.327 62.598 61.300 -0.048 0.000 1.368 129 I CB -1.765 36.156 38.000 -0.132 0.000 1.058 129 I HN 0.203 nan 8.210 nan 0.000 0.410 130 A N 0.679 123.471 122.820 -0.047 0.000 1.902 130 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 130 A C 2.134 179.705 177.584 -0.021 0.000 1.181 130 A CA 2.238 54.253 52.037 -0.037 0.000 0.623 130 A CB -0.877 18.103 19.000 -0.034 0.000 0.818 130 A HN 0.439 nan 8.150 nan 0.000 0.443 131 D N -0.337 120.056 120.400 -0.012 0.000 2.097 131 D HA -0.053 4.587 4.640 -0.000 0.000 0.195 131 D C 2.081 178.377 176.300 -0.006 0.000 0.989 131 D CA 1.757 55.754 54.000 -0.005 0.000 0.827 131 D CB -0.240 40.561 40.800 0.001 0.000 0.966 131 D HN 0.337 nan 8.370 nan 0.000 0.456 132 A N 0.286 123.103 122.820 -0.005 0.000 1.892 132 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 132 A C 2.452 180.030 177.584 -0.010 0.000 1.188 132 A CA 1.711 53.745 52.037 -0.005 0.000 0.631 132 A CB -0.988 18.010 19.000 -0.003 0.000 0.822 132 A HN 0.426 nan 8.150 nan 0.000 0.447 133 I N -0.503 120.058 120.570 -0.015 0.000 2.142 133 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 133 I C 2.372 178.481 176.117 -0.013 0.000 1.078 133 I CA 1.406 62.696 61.300 -0.017 0.000 1.343 133 I CB -0.517 37.468 38.000 -0.024 0.000 1.046 133 I HN 0.175 nan 8.210 nan 0.000 0.405 134 V N 0.592 120.498 119.914 -0.012 0.000 2.287 134 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 134 V C 2.571 178.661 176.094 -0.007 0.000 1.053 134 V CA 1.703 63.998 62.300 -0.010 0.000 1.027 134 V CB -0.816 31.002 31.823 -0.009 0.000 0.646 134 V HN 0.463 nan 8.190 nan 0.000 0.447 135 Q N 0.158 119.954 119.800 -0.006 0.000 2.061 135 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 135 Q C 2.446 178.443 176.000 -0.005 0.000 0.984 135 Q CA 2.105 57.905 55.803 -0.005 0.000 0.846 135 Q CB -0.847 27.889 28.738 -0.003 0.000 0.902 135 Q HN 0.660 nan 8.270 nan 0.000 0.421 136 A N 1.106 123.923 122.820 -0.006 0.000 1.930 136 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 136 A C 2.099 179.679 177.584 -0.007 0.000 1.175 136 A CA 1.327 53.360 52.037 -0.006 0.000 0.627 136 A CB -0.441 18.555 19.000 -0.007 0.000 0.815 136 A HN 0.399 nan 8.150 nan 0.000 0.443 137 Q N -0.620 119.175 119.800 -0.008 0.000 2.170 137 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 137 Q C 2.362 178.359 176.000 -0.006 0.000 0.976 137 Q CA 1.181 56.979 55.803 -0.008 0.000 0.858 137 Q CB -0.371 28.362 28.738 -0.009 0.000 0.907 137 Q HN 0.698 nan 8.270 nan 0.000 0.433 138 A N 1.036 123.853 122.820 -0.006 0.000 1.933 138 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 138 A C 2.293 179.875 177.584 -0.004 0.000 1.175 138 A CA 1.878 53.912 52.037 -0.005 0.000 0.628 138 A CB -0.805 18.193 19.000 -0.004 0.000 0.814 138 A HN 0.513 nan 8.150 nan 0.000 0.444 139 T N -4.701 109.850 114.554 -0.004 0.000 3.067 139 T HA 0.371 4.721 4.350 -0.000 0.000 0.261 139 T C 1.544 176.242 174.700 -0.004 0.000 1.110 139 T CA 1.227 63.325 62.100 -0.004 0.000 1.113 139 T CB 0.096 68.962 68.868 -0.004 0.000 0.917 139 T HN 1.675 nan 8.240 nan 0.000 0.499 140 G N 1.331 110.128 108.800 -0.005 0.000 2.213 140 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.236 140 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.236 140 G C 0.685 175.582 174.900 -0.005 0.000 0.991 140 G CA 0.544 45.641 45.100 -0.005 0.000 0.629 140 G HN 0.602 nan 8.290 nan 0.000 0.517 141 E N -0.034 120.163 120.200 -0.005 0.000 2.265 141 E HA 0.071 4.421 4.350 -0.000 0.000 0.196 141 E C 0.763 177.359 176.600 -0.006 0.000 0.996 141 E CA 0.609 57.006 56.400 -0.005 0.000 0.832 141 E CB -0.048 29.649 29.700 -0.005 0.000 0.756 141 E HN 0.621 nan 8.360 nan 0.000 0.491 142 I N 0.624 121.189 120.570 -0.007 0.000 2.608 142 I HA 0.040 4.210 4.170 -0.000 0.000 0.295 142 I C -0.133 175.979 176.117 -0.009 0.000 1.049 142 I CA -0.913 60.381 61.300 -0.009 0.000 1.063 142 I CB 1.991 39.985 38.000 -0.011 0.000 1.248 142 I HN -0.088 nan 8.210 nan 0.000 0.424 143 S N 4.954 120.649 115.700 -0.009 0.000 2.626 143 S HA 0.014 4.484 4.470 -0.000 0.000 0.303 143 S C 1.084 175.678 174.600 -0.010 0.000 1.256 143 S CA 0.268 58.462 58.200 -0.009 0.000 1.069 143 S CB 0.361 63.555 63.200 -0.010 0.000 0.807 143 S HN 0.650 nan 8.310 nan 0.000 0.500 144 R N 2.604 123.098 120.500 -0.009 0.000 2.276 144 R HA -0.013 4.327 4.340 -0.000 0.000 0.203 144 R C 2.305 178.600 176.300 -0.009 0.000 1.017 144 R CA 1.098 57.193 56.100 -0.008 0.000 1.010 144 R CB -0.216 30.080 30.300 -0.007 0.000 0.900 144 R HN 0.871 nan 8.270 nan 0.000 0.469 145 S N 0.323 116.018 115.700 -0.009 0.000 2.496 145 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 145 S C 0.896 175.489 174.600 -0.012 0.000 0.996 145 S CA -0.046 58.148 58.200 -0.010 0.000 0.927 145 S CB -0.127 63.068 63.200 -0.009 0.000 0.774 145 S HN 0.117 nan 8.310 nan 0.000 0.524 146 L N 2.788 124.003 121.223 -0.013 0.000 2.540 146 L HA 0.180 4.520 4.340 -0.000 0.000 0.276 146 L C 0.181 177.041 176.870 -0.017 0.000 1.212 146 L CA -0.038 54.792 54.840 -0.017 0.000 0.893 146 L CB 0.095 42.143 42.059 -0.019 0.000 1.138 146 L HN 0.176 nan 8.230 nan 0.000 0.491 147 D N 5.262 125.651 120.400 -0.019 0.000 2.347 147 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 147 D C -1.660 174.625 176.300 -0.024 0.000 1.149 147 D CA -2.095 51.894 54.000 -0.019 0.000 0.850 147 D CB 1.744 42.533 40.800 -0.017 0.000 1.061 147 D HN 0.164 nan 8.370 nan 0.000 0.487 148 P HA -0.167 nan 4.420 nan 0.000 0.215 148 P C 1.190 178.468 177.300 -0.037 0.000 1.157 148 P CA 1.155 64.238 63.100 -0.028 0.000 0.868 148 P CB 0.396 32.082 31.700 -0.023 0.000 0.788 149 Q N -0.186 119.595 119.800 -0.032 0.000 2.016 149 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 149 Q C -0.661 175.313 176.000 -0.045 0.000 0.978 149 Q CA 2.449 58.230 55.803 -0.036 0.000 0.833 149 Q CB -1.986 26.737 28.738 -0.025 0.000 0.895 149 Q HN 0.149 nan 8.270 nan 0.000 0.427 150 P HA -0.122 nan 4.420 nan 0.000 0.216 150 P C 0.952 178.222 177.300 -0.051 0.000 1.150 150 P CA 1.967 65.044 63.100 -0.039 0.000 0.843 150 P CB -0.156 31.527 31.700 -0.029 0.000 0.787 151 T N -0.874 113.649 114.554 -0.051 0.000 2.777 151 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 151 T C 1.893 176.542 174.700 -0.086 0.000 1.040 151 T CA 1.550 63.616 62.100 -0.058 0.000 1.141 151 T CB -0.883 67.957 68.868 -0.046 0.000 0.868 151 T HN 0.045 nan 8.240 nan 0.000 0.444 152 A N 0.811 123.574 122.820 -0.095 0.000 1.969 152 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 152 A C 2.538 180.007 177.584 -0.192 0.000 1.169 152 A CA 1.000 52.950 52.037 -0.144 0.000 0.635 152 A CB -0.852 18.074 19.000 -0.123 0.000 0.810 152 A HN 0.350 nan 8.150 nan 0.000 0.445 153 V N 0.157 119.988 119.914 -0.138 0.000 2.427 153 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 153 V C 1.706 177.715 176.094 -0.142 0.000 1.051 153 V CA 1.781 63.998 62.300 -0.137 0.000 1.048 153 V CB -0.928 30.849 31.823 -0.077 0.000 0.666 153 V HN 0.531 nan 8.190 nan 0.000 0.456 157 A N 1.531 124.240 122.820 -0.185 0.000 1.969 157 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 157 A C 2.212 179.809 177.584 0.023 0.000 1.169 157 A CA 1.673 53.692 52.037 -0.030 0.000 0.635 157 A CB -0.749 18.237 19.000 -0.024 0.000 0.810 157 A HN 0.559 nan 8.150 nan 0.000 0.445 158 L N 0.086 121.304 121.223 -0.007 0.000 2.012 158 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 158 L C 2.336 179.256 176.870 0.083 0.000 1.073 158 L CA 2.052 56.910 54.840 0.030 0.000 0.748 158 L CB -0.719 41.344 42.059 0.006 0.000 0.891 158 L HN 0.142 nan 8.230 nan 0.000 0.431 159 V N 0.257 120.233 119.914 0.103 0.000 2.252 159 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 159 V C 2.584 178.836 176.094 0.264 0.000 1.056 159 V CA 2.286 64.712 62.300 0.211 0.000 1.022 159 V CB -0.787 31.273 31.823 0.395 0.000 0.641 159 V HN 0.550 nan 8.190 nan 0.000 0.445 160 E N 0.198 120.586 120.200 0.313 0.000 2.058 160 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 160 E C 2.329 179.056 176.600 0.211 0.000 0.997 160 E CA 1.400 57.982 56.400 0.302 0.000 0.801 160 E CB -0.562 29.321 29.700 0.306 0.000 0.746 160 E HN 0.668 nan 8.360 nan 0.000 0.450 161 G N 1.466 110.361 108.800 0.157 0.000 2.421 161 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 161 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 161 G C 1.628 176.615 174.900 0.144 0.000 1.171 161 G CA 0.511 45.687 45.100 0.127 0.000 0.775 161 G HN 0.070 nan 8.290 nan 0.000 0.543 162 L N 0.515 121.827 121.223 0.149 0.000 2.056 162 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 162 L C 3.117 180.120 176.870 0.222 0.000 1.078 162 L CA 1.260 56.199 54.840 0.166 0.000 0.749 162 L CB -0.420 41.721 42.059 0.137 0.000 0.901 162 L HN 0.355 nan 8.230 nan 0.000 0.433 163 S N 0.050 115.893 115.700 0.239 0.000 2.383 163 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 163 S C 2.021 176.831 174.600 0.350 0.000 1.030 163 S CA 1.464 59.886 58.200 0.371 0.000 1.002 163 S CB -0.450 62.955 63.200 0.342 0.000 0.829 163 S HN 0.540 nan 8.310 nan 0.000 0.467 164 G N 1.144 110.085 108.800 0.235 0.000 2.422 164 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.218 164 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.218 164 G C 1.636 176.624 174.900 0.145 0.000 1.146 164 G CA 0.459 45.659 45.100 0.166 0.000 0.769 164 G HN 0.528 nan 8.290 nan 0.000 0.547 165 R N -1.205 119.396 120.500 0.169 0.000 2.092 165 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 165 R C 2.252 178.661 176.300 0.182 0.000 1.119 165 R CA 1.185 57.376 56.100 0.151 0.000 0.970 165 R CB -0.415 29.976 30.300 0.152 0.000 0.864 165 R HN 0.523 nan 8.270 nan 0.000 0.440 166 W N 1.744 123.070 121.300 0.045 0.000 2.335 166 W HA -0.148 4.512 4.660 -0.000 0.000 0.311 166 W C 1.441 177.975 176.519 0.025 0.000 1.213 166 W CA 1.273 58.636 57.345 0.030 0.000 1.274 166 W CB -0.416 29.062 29.460 0.029 0.000 1.148 166 W HN -0.042 nan 8.180 nan 0.000 0.498 167 L N -0.138 121.006 121.223 -0.131 0.000 2.376 167 L HA -0.176 4.164 4.340 -0.000 0.000 0.219 167 L C 2.139 178.898 176.870 -0.184 0.000 1.133 167 L CA 0.713 55.360 54.840 -0.321 0.000 0.816 167 L CB -0.802 41.156 42.059 -0.168 0.000 0.933 167 L HN -0.020 nan 8.230 nan 0.000 0.449 168 C N -0.230 119.026 119.300 -0.073 0.000 2.576 168 C HA 0.038 4.498 4.460 -0.000 0.000 0.267 168 C C 1.473 176.436 174.990 -0.046 0.000 1.364 168 C CA -0.227 58.767 59.018 -0.041 0.000 1.723 168 C CB -1.194 26.552 27.740 0.008 0.000 1.778 168 C HN 0.509 nan 8.230 nan 0.000 0.572 169 K N 0.065 120.419 120.400 -0.077 0.000 3.160 169 K HA -0.281 4.039 4.320 -0.000 0.000 0.280 169 K C 0.776 177.385 176.600 0.015 0.000 1.154 169 K CA 0.905 57.164 56.287 -0.046 0.000 0.822 169 K CB -1.240 31.224 32.500 -0.060 0.000 1.239 169 K HN 0.691 nan 8.250 nan 0.000 0.489 170 E N 0.543 120.769 120.200 0.043 0.000 2.318 170 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 170 E C 0.446 177.099 176.600 0.088 0.000 0.998 170 E CA 0.354 56.790 56.400 0.060 0.000 0.859 170 E CB 0.433 30.171 29.700 0.064 0.000 0.812 170 E HN 0.428 nan 8.360 nan 0.000 0.492 171 I N 0.719 121.366 120.570 0.129 0.000 2.686 171 I HA 0.183 4.353 4.170 -0.000 0.000 0.295 171 I C -0.510 175.724 176.117 0.196 0.000 1.114 171 I CA -0.815 60.571 61.300 0.144 0.000 1.038 171 I CB 1.880 39.976 38.000 0.159 0.000 1.238 171 I HN -0.012 nan 8.210 nan 0.000 0.420 172 S N 3.443 119.221 115.700 0.129 0.000 2.593 172 S HA 0.157 4.627 4.470 -0.000 0.000 0.269 172 S C 0.998 175.698 174.600 0.167 0.000 1.334 172 S CA -0.037 58.256 58.200 0.155 0.000 1.015 172 S CB 1.262 64.501 63.200 0.066 0.000 0.912 172 S HN 0.748 nan 8.310 nan 0.000 0.541 173 T N 2.021 116.708 114.554 0.221 0.000 2.665 173 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 173 T C 1.509 176.119 174.700 -0.150 0.000 1.035 173 T CA 2.230 64.312 62.100 -0.029 0.000 1.151 173 T CB -0.652 68.279 68.868 0.106 0.000 0.862 173 T HN 0.800 nan 8.240 nan 0.000 0.438 174 E N 1.251 121.409 120.200 -0.071 0.000 2.077 174 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 174 E C 2.104 178.609 176.600 -0.158 0.000 0.989 174 E CA 1.110 57.451 56.400 -0.098 0.000 0.800 174 E CB -0.309 29.359 29.700 -0.053 0.000 0.746 174 E HN 0.385 nan 8.360 nan 0.000 0.452 175 D N 0.210 120.508 120.400 -0.171 0.000 2.117 175 D HA -0.059 4.580 4.640 -0.000 0.000 0.198 175 D C 1.883 177.857 176.300 -0.543 0.000 0.982 175 D CA 1.440 55.233 54.000 -0.345 0.000 0.828 175 D CB -0.393 40.252 40.800 -0.258 0.000 0.967 175 D HN 0.201 nan 8.370 nan 0.000 0.464 176 A N 0.921 123.557 122.820 -0.305 0.000 1.908 176 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 176 A C 2.178 179.637 177.584 -0.208 0.000 1.181 176 A CA 1.430 53.333 52.037 -0.224 0.000 0.627 176 A CB -0.448 18.421 19.000 -0.219 0.000 0.818 176 A HN 0.126 nan 8.150 nan 0.000 0.445 177 R N -0.905 119.454 120.500 -0.235 0.000 2.092 177 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 177 R C 2.644 178.877 176.300 -0.113 0.000 1.119 177 R CA 1.358 57.356 56.100 -0.170 0.000 0.970 177 R CB -0.362 29.833 30.300 -0.176 0.000 0.864 177 R HN 0.554 nan 8.270 nan 0.000 0.440 178 S N -0.057 115.553 115.700 -0.149 0.000 2.368 178 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 178 S C 1.655 176.264 174.600 0.015 0.000 1.029 178 S CA 1.144 59.293 58.200 -0.085 0.000 0.988 178 S CB -0.169 62.965 63.200 -0.110 0.000 0.838 178 S HN 0.466 nan 8.310 nan 0.000 0.462 179 H N 0.616 119.672 119.070 -0.022 0.000 2.319 179 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 179 H C 2.158 177.476 175.328 -0.017 0.000 1.097 179 H CA 1.690 57.730 56.048 -0.014 0.000 1.285 179 H CB -0.180 29.578 29.762 -0.007 0.000 1.368 179 H HN 0.307 nan 8.280 nan 0.000 0.495 180 L N 0.341 121.624 121.223 0.100 0.000 2.017 180 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 180 L C 2.441 179.326 176.870 0.024 0.000 1.073 180 L CA 0.869 55.735 54.840 0.044 0.000 0.745 180 L CB -0.391 41.677 42.059 0.015 0.000 0.894 180 L HN 0.273 nan 8.230 nan 0.000 0.432 181 L N -0.426 120.804 121.223 0.012 0.000 2.043 181 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 181 L C 2.672 179.551 176.870 0.016 0.000 1.075 181 L CA 1.523 56.367 54.840 0.006 0.000 0.752 181 L CB -1.231 40.824 42.059 -0.005 0.000 0.891 181 L HN 0.362 nan 8.230 nan 0.000 0.432 182 G N -0.577 108.244 108.800 0.034 0.000 2.440 182 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 182 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 182 G C 1.770 176.680 174.900 0.017 0.000 1.154 182 G CA 0.864 45.983 45.100 0.032 0.000 0.767 182 G HN 0.486 nan 8.290 nan 0.000 0.552 183 A N 0.875 123.706 122.820 0.019 0.000 1.883 183 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 183 A C 2.418 180.001 177.584 -0.003 0.000 1.186 183 A CA 1.470 53.509 52.037 0.003 0.000 0.624 183 A CB -0.440 18.562 19.000 0.004 0.000 0.822 183 A HN 0.378 nan 8.150 nan 0.000 0.444 184 I N -0.145 120.425 120.570 -0.001 0.000 2.208 184 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 184 I C 1.975 178.090 176.117 -0.005 0.000 1.097 184 I CA 1.636 62.933 61.300 -0.005 0.000 1.363 184 I CB -0.489 37.509 38.000 -0.002 0.000 1.051 184 I HN 0.257 nan 8.210 nan 0.000 0.413 185 D N 0.426 120.825 120.400 -0.001 0.000 2.123 185 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 185 D C 2.358 178.655 176.300 -0.004 0.000 0.992 185 D CA 1.163 55.163 54.000 -0.002 0.000 0.833 185 D CB -0.363 40.438 40.800 0.002 0.000 0.954 185 D HN 0.119 nan 8.370 nan 0.000 0.455 186 V N 0.632 120.544 119.914 -0.004 0.000 2.332 186 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 186 V C 1.656 177.744 176.094 -0.010 0.000 1.055 186 V CA 0.866 63.162 62.300 -0.007 0.000 1.038 186 V CB -0.374 31.444 31.823 -0.009 0.000 0.651 186 V HN -0.006 nan 8.190 nan 0.000 0.450 189 S N 0.000 115.696 115.700 -0.007 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 189 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517