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 3oi1_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.561 177.584 -0.038 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 V N 1.029 120.907 119.914 -0.061 0.000 3.173 3 V HA -0.058 4.062 4.120 0.000 0.000 0.459 3 V C -0.993 175.072 176.094 -0.048 0.000 0.682 3 V CA 0.568 62.835 62.300 -0.056 0.000 1.997 3 V CB -0.348 31.461 31.823 -0.024 0.000 2.467 3 V HN 0.757 nan 8.190 nan 0.000 0.495 4 K N 5.036 125.399 120.400 -0.061 0.000 2.211 4 K HA 0.643 4.963 4.320 0.000 0.000 0.275 4 K C -0.329 176.228 176.600 -0.072 0.000 1.024 4 K CA -0.832 55.382 56.287 -0.122 0.000 0.887 4 K CB 1.549 33.913 32.500 -0.226 0.000 1.084 4 K HN 0.448 nan 8.250 nan 0.000 0.463 5 K N 1.489 121.852 120.400 -0.061 0.000 2.148 5 K HA 0.495 4.815 4.320 0.000 0.000 0.239 5 K C -0.576 176.004 176.600 -0.034 0.000 1.018 5 K CA -0.328 56.021 56.287 0.104 0.000 0.923 5 K CB 0.425 32.987 32.500 0.103 0.000 1.117 5 K HN 0.244 nan 8.250 nan 0.000 0.477 6 F N 0.125 120.116 119.950 0.069 0.000 2.577 6 F HA 0.434 4.961 4.527 0.000 0.000 0.318 6 F C 0.280 176.137 175.800 0.096 0.000 1.065 6 F CA -1.116 56.952 58.000 0.113 0.000 0.929 6 F CB 1.345 40.427 39.000 0.136 0.000 1.237 6 F HN 0.106 nan 8.300 nan 0.000 0.468 7 K N 2.664 123.268 120.400 0.340 0.000 2.319 7 K HA 0.168 4.488 4.320 0.000 0.000 0.265 7 K C -2.118 174.641 176.600 0.266 0.000 1.000 7 K CA -1.298 55.141 56.287 0.253 0.000 0.943 7 K CB 0.353 32.991 32.500 0.229 0.000 0.950 7 K HN 0.239 nan 8.250 nan 0.000 0.485 8 P HA 0.003 nan 4.420 nan 0.000 0.220 8 P C -0.437 176.841 177.300 -0.037 0.000 1.778 8 P CA -0.070 62.989 63.100 -0.070 0.000 0.912 8 P CB -0.497 31.131 31.700 -0.120 0.000 1.861 9 Y N -0.676 119.624 120.300 0.000 0.000 2.632 9 Y HA 0.205 4.755 4.550 0.000 0.000 0.301 9 Y C 0.569 176.461 175.900 -0.013 0.000 1.172 9 Y CA -0.172 57.929 58.100 0.001 0.000 1.328 9 Y CB -0.971 37.505 38.460 0.026 0.000 1.016 9 Y HN 0.115 nan 8.280 nan 0.000 0.529 10 T N -2.071 112.261 114.554 -0.369 0.000 2.885 10 T HA 0.446 4.796 4.350 0.000 0.000 0.322 10 T C -3.254 171.289 174.700 -0.262 0.000 1.387 10 T CA -1.962 59.983 62.100 -0.258 0.000 1.041 10 T CB 2.486 71.192 68.868 -0.270 0.000 1.287 10 T HN -0.137 nan 8.240 nan 0.000 0.491 11 P HA 0.127 nan 4.420 nan 0.000 0.273 11 P C 0.763 177.944 177.300 -0.198 0.000 1.258 11 P CA 1.151 64.138 63.100 -0.188 0.000 0.802 11 P CB 0.193 31.826 31.700 -0.112 0.000 1.040 12 S N -2.610 113.002 115.700 -0.145 0.000 3.225 12 S HA -0.275 4.195 4.470 0.000 0.000 0.308 12 S C 0.907 175.392 174.600 -0.192 0.000 1.270 12 S CA 1.665 59.804 58.200 -0.101 0.000 1.011 12 S CB -2.089 61.053 63.200 -0.098 0.000 1.138 12 S HN 0.758 nan 8.310 nan 0.000 0.661 13 R N 1.040 121.372 120.500 -0.281 0.000 2.539 13 R HA 0.344 4.684 4.340 0.000 0.000 0.342 13 R C 1.106 177.230 176.300 -0.294 0.000 0.941 13 R CA 0.302 56.169 56.100 -0.389 0.000 1.146 13 R CB 0.433 30.389 30.300 -0.573 0.000 1.541 13 R HN 0.692 nan 8.270 nan 0.000 0.525 14 R N -1.174 119.121 120.500 -0.341 0.000 2.515 14 R HA 0.353 4.693 4.340 0.000 0.000 0.294 14 R C 0.068 176.088 176.300 -0.466 0.000 1.021 14 R CA 0.257 56.110 56.100 -0.412 0.000 1.081 14 R CB -0.081 29.849 30.300 -0.616 0.000 1.263 14 R HN 0.203 nan 8.270 nan 0.000 0.557 15 F N 0.088 120.012 119.950 -0.042 0.000 2.706 15 F HA 0.217 4.744 4.527 0.000 0.000 0.370 15 F C 0.493 176.277 175.800 -0.026 0.000 0.828 15 F CA -1.107 56.875 58.000 -0.030 0.000 1.028 15 F CB 0.527 39.492 39.000 -0.057 0.000 0.981 15 F HN -0.036 nan 8.300 nan 0.000 0.617 16 M N 2.607 122.274 119.600 0.111 0.000 2.251 16 M HA 0.278 4.758 4.480 0.000 0.000 0.346 16 M C -0.028 176.359 176.300 0.146 0.000 1.499 16 M CA 0.182 55.493 55.300 0.019 0.000 1.128 16 M CB 0.363 32.868 32.600 -0.158 0.000 1.809 16 M HN 0.088 nan 8.290 nan 0.000 0.464 17 T N 2.298 116.955 114.554 0.171 0.000 2.771 17 T HA 0.543 4.893 4.350 0.000 0.000 0.291 17 T C -0.378 174.452 174.700 0.217 0.000 0.954 17 T CA -0.795 61.444 62.100 0.232 0.000 1.045 17 T CB 1.445 70.384 68.868 0.117 0.000 0.917 17 T HN 0.674 nan 8.240 nan 0.000 0.484 18 V N 3.582 123.692 119.914 0.326 0.000 2.713 18 V HA 0.764 4.884 4.120 0.000 0.000 0.307 18 V C 0.807 176.912 176.094 0.018 0.000 1.052 18 V CA -0.643 61.794 62.300 0.229 0.000 0.967 18 V CB 1.225 33.287 31.823 0.399 0.000 1.019 18 V HN 1.369 nan 8.190 nan 0.000 0.459 19 A N 3.624 126.379 122.820 -0.109 0.000 2.492 19 A HA 0.238 4.558 4.320 0.000 0.000 0.236 19 A C -0.024 177.161 177.584 -0.664 0.000 1.078 19 A CA 0.204 52.036 52.037 -0.341 0.000 0.773 19 A CB -0.035 18.768 19.000 -0.329 0.000 1.023 19 A HN 0.928 nan 8.150 nan 0.000 0.504 20 D N -0.113 119.993 120.400 -0.489 0.000 2.274 20 D HA 0.433 5.073 4.640 0.000 0.000 0.239 20 D C -0.641 175.428 176.300 -0.384 0.000 1.104 20 D CA -0.248 53.523 54.000 -0.382 0.000 0.840 20 D CB 0.117 40.825 40.800 -0.155 0.000 1.100 20 D HN 0.286 nan 8.370 nan 0.000 0.477 21 F N 2.344 122.334 119.950 0.067 0.000 2.898 21 F HA 0.102 4.629 4.527 0.000 0.000 0.290 21 F C 2.185 178.014 175.800 0.048 0.000 1.195 21 F CA -0.425 57.619 58.000 0.073 0.000 1.387 21 F CB -0.162 38.888 39.000 0.083 0.000 0.976 21 F HN 0.333 nan 8.300 nan 0.000 0.510 22 S N -0.059 115.714 115.700 0.122 0.000 2.378 22 S HA -0.221 4.249 4.470 0.000 0.000 0.221 22 S C 1.305 175.957 174.600 0.087 0.000 1.037 22 S CA 1.215 59.465 58.200 0.084 0.000 1.069 22 S CB -0.369 62.853 63.200 0.038 0.000 1.006 22 S HN 0.437 nan 8.310 nan 0.000 0.423 23 E N 1.120 121.366 120.200 0.076 0.000 2.303 23 E HA 0.256 4.606 4.350 0.000 0.000 0.211 23 E C -0.566 176.079 176.600 0.076 0.000 1.223 23 E CA -0.136 56.300 56.400 0.061 0.000 1.344 23 E CB -0.065 29.658 29.700 0.038 0.000 1.299 23 E HN 0.424 nan 8.360 nan 0.000 0.441 24 I N 2.128 122.762 120.570 0.107 0.000 2.307 24 I HA 0.001 4.171 4.170 0.000 0.000 0.287 24 I C 0.378 176.537 176.117 0.070 0.000 1.054 24 I CA -0.068 61.299 61.300 0.111 0.000 1.218 24 I CB 1.076 39.185 38.000 0.182 0.000 1.398 24 I HN -0.129 nan 8.210 nan 0.000 0.475 25 T N 7.557 122.139 114.554 0.048 0.000 2.640 25 T HA -0.097 4.253 4.350 0.000 0.000 0.252 25 T C 0.781 175.494 174.700 0.023 0.000 1.038 25 T CA -0.200 61.916 62.100 0.027 0.000 1.307 25 T CB -0.555 68.320 68.868 0.012 0.000 1.014 25 T HN 0.503 nan 8.240 nan 0.000 0.523 26 K N 3.872 124.284 120.400 0.020 0.000 2.007 26 K HA -0.103 4.217 4.320 0.000 0.000 0.229 26 K C 0.862 177.465 176.600 0.006 0.000 1.282 26 K CA 0.706 57.000 56.287 0.012 0.000 1.456 26 K CB -0.954 31.552 32.500 0.010 0.000 0.818 26 K HN 0.473 nan 8.250 nan 0.000 0.433 27 T N -0.165 114.392 114.554 0.005 0.000 3.400 27 T HA 0.083 4.433 4.350 0.000 0.000 0.228 27 T C 0.095 174.790 174.700 -0.009 0.000 0.992 27 T CA 0.506 62.610 62.100 0.007 0.000 1.222 27 T CB 0.200 69.083 68.868 0.025 0.000 1.236 27 T HN 0.727 nan 8.240 nan 0.000 0.357 28 E N 0.103 120.289 120.200 -0.023 0.000 3.696 28 E HA -0.130 4.220 4.350 0.000 0.000 0.252 28 E C -2.279 174.301 176.600 -0.033 0.000 1.209 28 E CA 0.941 57.308 56.400 -0.055 0.000 2.005 28 E CB -2.048 27.612 29.700 -0.066 0.000 1.760 28 E HN 0.462 nan 8.360 nan 0.000 0.371 29 P HA 0.093 nan 4.420 nan 0.000 0.272 29 P C -0.529 176.788 177.300 0.028 0.000 1.230 29 P CA 0.346 63.442 63.100 -0.007 0.000 0.788 29 P CB 0.493 32.191 31.700 -0.003 0.000 0.949 30 E N 0.721 120.942 120.200 0.036 0.000 2.374 30 E HA 0.097 4.447 4.350 0.000 0.000 0.260 30 E C 0.097 176.765 176.600 0.114 0.000 1.101 30 E CA -0.582 55.873 56.400 0.091 0.000 0.907 30 E CB 0.471 30.207 29.700 0.061 0.000 1.014 30 E HN 0.309 nan 8.360 nan 0.000 0.427 31 K N 1.658 122.174 120.400 0.195 0.000 2.166 31 K HA 0.023 4.343 4.320 0.000 0.000 0.273 31 K C 0.203 176.861 176.600 0.095 0.000 1.095 31 K CA 0.070 56.419 56.287 0.102 0.000 0.985 31 K CB -0.138 32.355 32.500 -0.011 0.000 1.172 31 K HN 0.386 nan 8.250 nan 0.000 0.401 32 S N 3.968 119.704 115.700 0.061 0.000 2.548 32 S HA -0.066 4.404 4.470 0.000 0.000 0.266 32 S C 0.884 175.509 174.600 0.042 0.000 1.374 32 S CA 0.908 59.136 58.200 0.047 0.000 0.997 32 S CB -0.083 63.134 63.200 0.028 0.000 0.855 32 S HN 0.734 nan 8.310 nan 0.000 0.534 33 L N -0.839 120.407 121.223 0.038 0.000 4.354 33 L HA -0.210 4.130 4.340 0.000 0.000 0.053 33 L C 0.873 177.764 176.870 0.034 0.000 3.971 33 L CA 1.187 56.043 54.840 0.027 0.000 0.948 33 L CB -2.079 39.985 42.059 0.009 0.000 3.357 33 L HN 0.613 nan 8.230 nan 0.000 0.984 34 V N 3.893 123.818 119.914 0.019 0.000 2.382 34 V HA 0.261 4.381 4.120 0.000 0.000 0.250 34 V C 0.554 176.704 176.094 0.092 0.000 1.069 34 V CA 0.662 62.975 62.300 0.022 0.000 1.130 34 V CB -1.140 30.661 31.823 -0.037 0.000 1.165 34 V HN 0.508 nan 8.190 nan 0.000 0.483 35 K N 4.848 125.319 120.400 0.119 0.000 5.226 35 K HA -0.125 4.195 4.320 0.000 0.000 0.572 35 K C -2.778 173.890 176.600 0.114 0.000 2.579 35 K CA 0.431 56.801 56.287 0.138 0.000 2.030 35 K CB -0.871 31.756 32.500 0.211 0.000 2.527 35 K HN 0.562 nan 8.250 nan 0.000 0.150 36 P HA 0.443 nan 4.420 nan 0.000 0.287 36 P C -0.598 176.773 177.300 0.118 0.000 1.292 36 P CA -0.835 62.323 63.100 0.097 0.000 0.879 36 P CB 0.896 32.632 31.700 0.059 0.000 1.214 37 L N 0.077 121.407 121.223 0.179 0.000 2.379 37 L HA 0.452 4.792 4.340 0.000 0.000 0.269 37 L C 1.126 178.064 176.870 0.114 0.000 1.084 37 L CA -1.117 53.796 54.840 0.121 0.000 0.802 37 L CB 0.432 42.545 42.059 0.091 0.000 1.175 37 L HN 0.424 nan 8.230 nan 0.000 0.448 38 K N 2.526 122.967 120.400 0.067 0.000 2.524 38 K HA -0.051 4.269 4.320 0.000 0.000 0.279 38 K C -0.271 176.365 176.600 0.060 0.000 0.993 38 K CA 0.234 56.556 56.287 0.058 0.000 1.030 38 K CB 0.458 32.979 32.500 0.035 0.000 0.891 38 K HN 0.529 nan 8.250 nan 0.000 0.488 39 K N 4.274 124.721 120.400 0.079 0.000 2.347 39 K HA 0.107 4.427 4.320 0.000 0.000 0.262 39 K C -1.097 175.526 176.600 0.038 0.000 1.052 39 K CA -0.422 55.904 56.287 0.064 0.000 0.946 39 K CB 0.837 33.429 32.500 0.152 0.000 1.220 39 K HN 0.532 nan 8.250 nan 0.000 0.450 40 T N 2.838 117.397 114.554 0.008 0.000 2.765 40 T HA 0.065 4.415 4.350 0.000 0.000 0.284 40 T C 0.572 175.286 174.700 0.023 0.000 0.946 40 T CA -0.017 62.091 62.100 0.014 0.000 1.185 40 T CB 0.620 69.488 68.868 0.000 0.000 0.887 40 T HN 0.674 nan 8.240 nan 0.000 0.532 41 G N 1.688 110.511 108.800 0.038 0.000 2.539 41 G HA2 0.568 4.528 3.960 0.000 0.000 0.258 41 G HA3 0.568 4.528 3.960 0.000 0.000 0.258 41 G C 0.065 174.987 174.900 0.036 0.000 1.202 41 G CA -0.472 44.656 45.100 0.046 0.000 0.851 41 G HN 0.984 nan 8.290 nan 0.000 0.556 42 G N 0.744 109.567 108.800 0.038 0.000 2.289 42 G HA2 0.423 4.383 3.960 0.000 0.000 0.315 42 G HA3 0.423 4.383 3.960 0.000 0.000 0.315 42 G C 0.315 175.236 174.900 0.035 0.000 1.587 42 G CA -0.469 44.650 45.100 0.032 0.000 0.949 42 G HN 0.778 nan 8.290 nan 0.000 0.626 43 R N 0.918 121.440 120.500 0.036 0.000 2.193 43 R HA 0.086 4.426 4.340 0.000 0.000 0.213 43 R C 0.783 177.099 176.300 0.026 0.000 1.055 43 R CA 0.965 57.087 56.100 0.038 0.000 0.995 43 R CB -0.294 30.030 30.300 0.041 0.000 0.893 43 R HN 0.491 nan 8.270 nan 0.000 0.459 44 N N 0.631 119.342 118.700 0.018 0.000 2.457 44 N HA 0.124 4.864 4.740 0.000 0.000 0.290 44 N C -0.529 174.988 175.510 0.011 0.000 1.232 44 N CA -0.788 52.269 53.050 0.012 0.000 0.852 44 N CB 0.433 38.923 38.487 0.006 0.000 1.313 44 N HN 0.111 nan 8.380 nan 0.000 0.522 45 N N 0.101 118.805 118.700 0.007 0.000 2.284 45 N HA -0.066 4.674 4.740 0.000 0.000 0.266 45 N C -0.472 175.040 175.510 0.003 0.000 1.321 45 N CA 0.303 53.356 53.050 0.004 0.000 0.933 45 N CB -0.845 37.642 38.487 0.001 0.000 1.067 45 N HN 0.637 nan 8.380 nan 0.000 0.447 46 Q N -0.195 119.606 119.800 0.001 0.000 3.004 46 Q HA 0.457 4.797 4.340 0.000 0.000 0.256 46 Q C 0.379 176.381 176.000 0.002 0.000 1.387 46 Q CA 0.168 55.972 55.803 0.001 0.000 0.962 46 Q CB -0.319 28.419 28.738 -0.000 0.000 1.676 46 Q HN 0.829 nan 8.270 nan 0.000 0.568 47 G N 0.742 109.543 108.800 0.003 0.000 2.163 47 G HA2 -0.168 3.792 3.960 0.000 0.000 0.207 47 G HA3 -0.168 3.792 3.960 0.000 0.000 0.207 47 G C -0.495 174.407 174.900 0.003 0.000 2.263 47 G CA -0.922 44.180 45.100 0.003 0.000 1.616 47 G HN 0.300 nan 8.290 nan 0.000 0.521 48 R N 0.969 121.471 120.500 0.004 0.000 2.486 48 R HA 0.618 4.958 4.340 0.000 0.000 0.286 48 R C 0.311 176.613 176.300 0.004 0.000 0.999 48 R CA -0.728 55.374 56.100 0.004 0.000 0.993 48 R CB 1.551 31.857 30.300 0.008 0.000 1.084 48 R HN 0.777 nan 8.270 nan 0.000 0.487 49 I N 1.090 121.659 120.570 -0.001 0.000 2.588 49 I HA -0.014 4.156 4.170 0.000 0.000 0.283 49 I C 0.680 176.803 176.117 0.009 0.000 1.119 49 I CA 0.571 61.868 61.300 -0.005 0.000 1.419 49 I CB 0.906 38.887 38.000 -0.032 0.000 1.394 49 I HN 0.794 nan 8.210 nan 0.000 0.562 50 T N 3.342 117.905 114.554 0.014 0.000 3.144 50 T HA 0.344 4.694 4.350 0.000 0.000 0.290 50 T C -0.152 174.571 174.700 0.038 0.000 0.966 50 T CA -0.266 61.847 62.100 0.022 0.000 0.907 50 T CB -0.105 68.765 68.868 0.003 0.000 1.152 50 T HN 0.345 nan 8.240 nan 0.000 0.532 51 V N 2.102 122.042 119.914 0.044 0.000 2.559 51 V HA 0.467 4.587 4.120 0.000 0.000 0.289 51 V C -0.410 175.713 176.094 0.049 0.000 1.036 51 V CA -1.107 61.240 62.300 0.079 0.000 0.887 51 V CB 1.695 33.570 31.823 0.086 0.000 1.022 51 V HN 0.340 nan 8.190 nan 0.000 0.442 52 R N 3.310 123.819 120.500 0.016 0.000 2.774 52 R HA 0.431 4.771 4.340 0.000 0.000 0.269 52 R C 0.332 176.586 176.300 -0.077 0.000 1.068 52 R CA -0.087 55.836 56.100 -0.295 0.000 1.180 52 R CB -0.008 29.783 30.300 -0.848 0.000 1.077 52 R HN 0.598 nan 8.270 nan 0.000 0.513 53 F N -2.135 117.829 119.950 0.023 0.000 3.034 53 F HA -0.296 4.231 4.527 0.000 0.000 0.286 53 F C 0.170 176.008 175.800 0.064 0.000 0.804 53 F CA 0.622 58.642 58.000 0.032 0.000 1.161 53 F CB -1.360 37.662 39.000 0.037 0.000 1.317 53 F HN 0.393 nan 8.300 nan 0.000 0.453 54 R N 0.649 121.245 120.500 0.160 0.000 2.643 54 R HA 0.856 5.196 4.340 0.000 0.000 0.272 54 R C 0.654 177.014 176.300 0.099 0.000 0.995 54 R CA -0.076 56.104 56.100 0.132 0.000 1.032 54 R CB 1.676 32.040 30.300 0.107 0.000 1.126 54 R HN 0.390 nan 8.270 nan 0.000 0.505 55 G N -0.763 108.098 108.800 0.101 0.000 2.326 55 G HA2 0.331 4.291 3.960 0.000 0.000 0.413 55 G HA3 0.331 4.291 3.960 0.000 0.000 0.413 55 G C -0.065 174.894 174.900 0.099 0.000 1.444 55 G CA 0.062 45.214 45.100 0.087 0.000 1.002 55 G HN 0.841 nan 8.290 nan 0.000 0.649 56 G N -0.537 108.317 108.800 0.089 0.000 2.591 56 G HA2 0.427 4.387 3.960 0.000 0.000 0.278 56 G HA3 0.427 4.387 3.960 0.000 0.000 0.278 56 G C 1.633 176.610 174.900 0.127 0.000 1.293 56 G CA 1.714 46.873 45.100 0.098 0.000 0.930 56 G HN 3.217 nan 8.290 nan 0.000 0.562 57 G N -2.298 106.594 108.800 0.154 0.000 2.862 57 G HA2 0.249 4.209 3.960 0.000 0.000 0.686 57 G HA3 0.249 4.209 3.960 0.000 0.000 0.686 57 G C -0.029 174.996 174.900 0.209 0.000 1.134 57 G CA 0.734 45.958 45.100 0.207 0.000 0.791 57 G HN 2.116 nan 8.290 nan 0.000 0.592 58 H N 0.852 119.981 119.070 0.098 0.000 3.163 58 H HA 0.132 4.688 4.556 0.000 0.000 0.321 58 H C 1.273 176.626 175.328 0.042 0.000 1.006 58 H CA 0.819 56.887 56.048 0.033 0.000 1.344 58 H CB 0.464 30.229 29.762 0.005 0.000 1.272 58 H HN 0.787 nan 8.280 nan 0.000 0.594 59 K N 3.135 123.869 120.400 0.558 0.000 2.469 59 K HA 0.046 4.366 4.320 0.000 0.000 0.274 59 K C -0.482 176.154 176.600 0.059 0.000 0.983 59 K CA 0.022 56.475 56.287 0.276 0.000 0.974 59 K CB 0.539 33.182 32.500 0.238 0.000 0.913 59 K HN 0.690 nan 8.250 nan 0.000 0.493 60 R N 4.531 125.049 120.500 0.031 0.000 2.523 60 R HA 0.231 4.571 4.340 0.000 0.000 0.278 60 R C -1.759 174.558 176.300 0.029 0.000 1.150 60 R CA -0.789 55.301 56.100 -0.018 0.000 0.987 60 R CB 0.605 30.913 30.300 0.012 0.000 1.232 60 R HN 0.487 nan 8.270 nan 0.000 0.424 61 L N 4.463 125.691 121.223 0.009 0.000 2.326 61 L HA 0.328 4.668 4.340 0.000 0.000 0.278 61 L C -0.695 176.209 176.870 0.055 0.000 1.092 61 L CA -0.361 54.503 54.840 0.039 0.000 0.810 61 L CB 0.722 42.788 42.059 0.012 0.000 1.153 61 L HN 0.620 nan 8.230 nan 0.000 0.439 62 Y N 4.315 124.609 120.300 -0.011 0.000 2.350 62 Y HA 0.382 4.932 4.550 0.000 0.000 0.340 62 Y C 0.114 175.995 175.900 -0.031 0.000 1.006 62 Y CA -0.478 57.610 58.100 -0.020 0.000 1.166 62 Y CB 0.509 38.963 38.460 -0.010 0.000 1.168 62 Y HN 0.536 nan 8.280 nan 0.000 0.502 63 R N 7.386 127.395 120.500 -0.817 0.000 2.196 63 R HA 0.282 4.622 4.340 0.000 0.000 0.340 63 R C -0.486 175.305 176.300 -0.848 0.000 1.043 63 R CA -0.628 55.101 56.100 -0.617 0.000 0.883 63 R CB 0.673 30.619 30.300 -0.590 0.000 1.078 63 R HN 0.823 nan 8.270 nan 0.000 0.462 64 I N 6.052 126.492 120.570 -0.216 0.000 2.471 64 I HA 0.044 4.214 4.170 0.000 0.000 0.294 64 I C 0.140 176.229 176.117 -0.047 0.000 1.123 64 I CA -0.348 60.997 61.300 0.076 0.000 1.336 64 I CB 0.008 38.138 38.000 0.217 0.000 1.430 64 I HN 0.509 nan 8.210 nan 0.000 0.533 65 I N 5.947 126.391 120.570 -0.211 0.000 2.677 65 I HA 0.442 4.612 4.170 0.000 0.000 0.305 65 I C -0.564 175.310 176.117 -0.405 0.000 0.988 65 I CA -0.395 60.707 61.300 -0.329 0.000 1.260 65 I CB 1.343 39.005 38.000 -0.563 0.000 1.410 65 I HN 0.509 nan 8.210 nan 0.000 0.523 66 D N 4.142 124.363 120.400 -0.297 0.000 2.347 66 D HA 0.272 4.912 4.640 0.000 0.000 0.235 66 D C -0.135 176.079 176.300 -0.144 0.000 1.149 66 D CA -0.027 53.855 54.000 -0.197 0.000 0.850 66 D CB 0.001 40.757 40.800 -0.073 0.000 1.061 66 D HN 0.530 nan 8.370 nan 0.000 0.487 67 F N 2.215 122.119 119.950 -0.077 0.000 2.746 67 F HA 0.100 4.627 4.527 0.000 0.000 0.313 67 F C 0.910 176.602 175.800 -0.181 0.000 1.095 67 F CA -0.487 57.471 58.000 -0.070 0.000 1.224 67 F CB 0.705 39.693 39.000 -0.019 0.000 1.060 67 F HN 0.139 nan 8.300 nan 0.000 0.584 68 K N 0.985 121.261 120.400 -0.205 0.000 2.367 68 K HA 0.422 4.742 4.320 0.000 0.000 0.263 68 K C 0.172 176.293 176.600 -0.798 0.000 1.000 68 K CA -0.655 55.170 56.287 -0.770 0.000 0.891 68 K CB 1.794 33.502 32.500 -1.319 0.000 1.117 68 K HN 0.047 nan 8.250 nan 0.000 0.443 69 R N 1.346 121.499 120.500 -0.578 0.000 2.223 69 R HA 0.000 4.340 4.340 0.000 0.000 0.198 69 R C 1.255 177.295 176.300 -0.434 0.000 0.984 69 R CA 0.576 56.459 56.100 -0.362 0.000 1.018 69 R CB 0.013 30.266 30.300 -0.078 0.000 0.945 69 R HN 0.857 nan 8.270 nan 0.000 0.479 70 W N 1.765 122.751 121.300 -0.524 0.000 2.387 70 W HA -0.128 4.532 4.660 0.000 0.000 0.272 70 W C 0.794 177.158 176.519 -0.259 0.000 1.224 70 W CA 0.349 57.351 57.345 -0.572 0.000 1.210 70 W CB -0.679 28.356 29.460 -0.708 0.000 1.125 70 W HN -0.048 nan 8.180 nan 0.000 0.572 71 D N 1.287 121.347 120.400 -0.567 0.000 2.242 71 D HA -0.245 4.395 4.640 0.000 0.000 0.190 71 D C 0.849 177.074 176.300 -0.125 0.000 1.012 71 D CA 2.145 55.976 54.000 -0.282 0.000 0.875 71 D CB -0.238 40.326 40.800 -0.394 0.000 0.922 71 D HN 0.294 nan 8.370 nan 0.000 0.448 72 K N 0.077 120.377 120.400 -0.167 0.000 3.122 72 K HA 0.204 4.524 4.320 0.000 0.000 0.193 72 K C -0.553 176.024 176.600 -0.039 0.000 1.141 72 K CA -0.296 55.895 56.287 -0.160 0.000 0.975 72 K CB 1.614 33.879 32.500 -0.391 0.000 1.173 72 K HN 0.019 nan 8.250 nan 0.000 0.546 73 V N -2.002 117.922 119.914 0.018 0.000 2.872 73 V HA 0.317 4.437 4.120 0.000 0.000 0.307 73 V C 1.318 177.444 176.094 0.054 0.000 1.072 73 V CA 0.732 63.072 62.300 0.066 0.000 1.148 73 V CB 0.586 32.463 31.823 0.090 0.000 0.954 73 V HN 0.783 nan 8.190 nan 0.000 0.490 74 G N 3.084 111.926 108.800 0.069 0.000 2.779 74 G HA2 -0.280 3.680 3.960 0.000 0.000 0.230 74 G HA3 -0.280 3.680 3.960 0.000 0.000 0.230 74 G C 0.252 175.196 174.900 0.074 0.000 1.243 74 G CA 0.288 45.422 45.100 0.056 0.000 0.769 74 G HN 1.125 nan 8.290 nan 0.000 0.516 75 I N 4.663 125.279 120.570 0.077 0.000 2.680 75 I HA 0.159 4.329 4.170 0.000 0.000 0.286 75 I C -1.121 175.137 176.117 0.236 0.000 1.144 75 I CA -1.005 60.368 61.300 0.123 0.000 1.370 75 I CB 0.024 38.063 38.000 0.065 0.000 1.420 75 I HN 0.188 nan 8.210 nan 0.000 0.540 76 P HA 0.455 nan 4.420 nan 0.000 0.279 76 P C -0.820 176.519 177.300 0.066 0.000 1.282 76 P CA -0.358 62.811 63.100 0.115 0.000 0.788 76 P CB 1.418 33.151 31.700 0.055 0.000 1.139 77 A N -0.683 122.056 122.820 -0.135 0.000 2.604 77 A HA 0.534 4.854 4.320 0.000 0.000 0.295 77 A C -1.004 176.453 177.584 -0.212 0.000 1.067 77 A CA -0.737 51.100 52.037 -0.334 0.000 0.683 77 A CB 1.181 19.526 19.000 -1.092 0.000 1.281 77 A HN 0.495 nan 8.150 nan 0.000 0.407 78 K N 1.155 121.462 120.400 -0.154 0.000 2.143 78 K HA 0.571 4.891 4.320 0.000 0.000 0.272 78 K C -0.907 175.600 176.600 -0.154 0.000 1.001 78 K CA -0.457 55.767 56.287 -0.104 0.000 0.915 78 K CB 1.303 33.778 32.500 -0.042 0.000 1.047 78 K HN 0.429 nan 8.250 nan 0.000 0.458 79 V N 5.128 124.963 119.914 -0.131 0.000 2.364 79 V HA 0.031 4.151 4.120 0.000 0.000 0.252 79 V C 1.072 177.058 176.094 -0.180 0.000 1.075 79 V CA 0.368 62.581 62.300 -0.145 0.000 1.033 79 V CB 0.102 31.873 31.823 -0.087 0.000 1.116 79 V HN 1.002 nan 8.190 nan 0.000 0.488 80 A N 4.555 127.181 122.820 -0.323 0.000 1.968 80 A HA 0.558 4.878 4.320 0.000 0.000 0.217 80 A C 1.103 178.540 177.584 -0.246 0.000 1.169 80 A CA 1.194 52.969 52.037 -0.436 0.000 0.638 80 A CB 0.099 18.402 19.000 -1.163 0.000 0.812 80 A HN 1.233 nan 8.150 nan 0.000 0.446 81 A N -1.411 121.304 122.820 -0.175 0.000 2.594 81 A HA 0.598 4.918 4.320 0.000 0.000 0.296 81 A C -1.205 176.374 177.584 -0.009 0.000 1.056 81 A CA -0.485 51.509 52.037 -0.072 0.000 0.693 81 A CB 0.467 19.435 19.000 -0.054 0.000 1.278 81 A HN 0.208 nan 8.150 nan 0.000 0.408 82 I N 1.849 122.429 120.570 0.016 0.000 2.355 82 I HA 0.376 4.546 4.170 0.000 0.000 0.288 82 I C -0.088 176.063 176.117 0.056 0.000 0.999 82 I CA -0.077 61.246 61.300 0.038 0.000 1.163 82 I CB 1.618 39.634 38.000 0.027 0.000 1.316 82 I HN 0.747 nan 8.210 nan 0.000 0.454 83 E N 4.467 124.704 120.200 0.062 0.000 2.281 83 E HA 0.287 4.637 4.350 0.000 0.000 0.262 83 E C -1.377 175.240 176.600 0.028 0.000 0.933 83 E CA -0.910 55.525 56.400 0.059 0.000 0.809 83 E CB 2.585 32.333 29.700 0.080 0.000 1.242 83 E HN 0.435 nan 8.360 nan 0.000 0.418 84 Y N 1.896 122.157 120.300 -0.064 0.000 2.436 84 Y HA 0.096 4.646 4.550 0.000 0.000 0.343 84 Y C -0.614 175.206 175.900 -0.133 0.000 1.008 84 Y CA -0.157 57.903 58.100 -0.066 0.000 1.241 84 Y CB 0.564 38.984 38.460 -0.067 0.000 1.153 84 Y HN 0.352 nan 8.280 nan 0.000 0.521 85 D N 9.056 129.242 120.400 -0.358 0.000 2.381 85 D HA 0.251 4.891 4.640 0.000 0.000 0.235 85 D C -2.289 173.781 176.300 -0.383 0.000 1.068 85 D CA -2.707 51.115 54.000 -0.297 0.000 0.832 85 D CB 2.013 42.594 40.800 -0.365 0.000 1.101 85 D HN 0.344 nan 8.370 nan 0.000 0.515 86 P HA 0.112 nan 4.420 nan 0.000 0.255 86 P C -0.378 176.917 177.300 -0.007 0.000 1.301 86 P CA 0.158 63.306 63.100 0.079 0.000 0.817 86 P CB 0.058 31.913 31.700 0.258 0.000 1.259 87 N N 0.839 119.489 118.700 -0.083 0.000 2.291 87 N HA 0.130 4.870 4.740 0.000 0.000 0.244 87 N C 0.163 175.650 175.510 -0.038 0.000 1.216 87 N CA -0.278 52.760 53.050 -0.020 0.000 0.879 87 N CB 0.817 39.314 38.487 0.018 0.000 1.167 87 N HN 0.283 nan 8.380 nan 0.000 0.515 88 R N -1.297 119.138 120.500 -0.107 0.000 2.709 88 R HA 0.257 4.597 4.340 0.000 0.000 0.270 88 R C -0.038 176.128 176.300 -0.223 0.000 1.038 88 R CA -0.624 55.402 56.100 -0.124 0.000 0.872 88 R CB 0.337 30.574 30.300 -0.104 0.000 1.259 88 R HN -0.132 nan 8.270 nan 0.000 0.473 89 S N 0.230 115.755 115.700 -0.291 0.000 2.414 89 S HA 0.060 4.530 4.470 0.000 0.000 0.227 89 S C 1.271 175.653 174.600 -0.363 0.000 1.022 89 S CA 0.387 58.266 58.200 -0.535 0.000 0.958 89 S CB -0.170 62.476 63.200 -0.923 0.000 0.797 89 S HN 0.764 nan 8.310 nan 0.000 0.493 90 A N 2.657 125.328 122.820 -0.248 0.000 2.429 90 A HA 0.459 4.779 4.320 0.000 0.000 0.242 90 A C 0.452 177.921 177.584 -0.193 0.000 1.088 90 A CA -0.238 51.689 52.037 -0.182 0.000 0.784 90 A CB 0.209 19.134 19.000 -0.126 0.000 1.038 90 A HN 0.245 nan 8.150 nan 0.000 0.501 91 R N -0.156 120.257 120.500 -0.145 0.000 2.428 91 R HA 0.450 4.790 4.340 0.000 0.000 0.294 91 R C -0.558 175.672 176.300 -0.116 0.000 1.000 91 R CA -0.785 55.236 56.100 -0.133 0.000 0.960 91 R CB 0.603 30.864 30.300 -0.066 0.000 1.076 91 R HN 0.683 nan 8.270 nan 0.000 0.475 92 I N -0.538 119.944 120.570 -0.146 0.000 2.428 92 I HA 0.519 4.689 4.170 0.000 0.000 0.289 92 I C 0.316 176.439 176.117 0.010 0.000 1.019 92 I CA -0.733 60.494 61.300 -0.121 0.000 1.351 92 I CB 1.223 39.018 38.000 -0.341 0.000 1.412 92 I HN 0.496 nan 8.210 nan 0.000 0.513 93 A N 7.036 129.899 122.820 0.071 0.000 2.290 93 A HA 0.645 4.965 4.320 0.000 0.000 0.310 93 A C -0.462 177.242 177.584 0.200 0.000 1.202 93 A CA -0.675 51.417 52.037 0.092 0.000 0.837 93 A CB 0.836 19.861 19.000 0.041 0.000 1.139 93 A HN 0.902 nan 8.150 nan 0.000 0.509 94 L N 5.116 126.417 121.223 0.130 0.000 2.277 94 L HA 0.558 4.898 4.340 0.000 0.000 0.284 94 L C -1.598 175.155 176.870 -0.196 0.000 1.028 94 L CA -0.654 54.133 54.840 -0.089 0.000 0.835 94 L CB 0.596 42.533 42.059 -0.204 0.000 1.215 94 L HN 0.632 nan 8.230 nan 0.000 0.425 95 L N 3.239 124.350 121.223 -0.186 0.000 2.325 95 L HA 0.542 4.882 4.340 0.000 0.000 0.278 95 L C -0.237 176.546 176.870 -0.146 0.000 1.023 95 L CA -0.663 54.036 54.840 -0.235 0.000 0.811 95 L CB 0.672 42.562 42.059 -0.282 0.000 1.249 95 L HN 0.347 nan 8.230 nan 0.000 0.431 96 H N 2.052 121.002 119.070 -0.200 0.000 2.705 96 H HA 0.372 4.928 4.556 0.000 0.000 0.291 96 H C -0.876 174.356 175.328 -0.161 0.000 1.085 96 H CA -0.604 55.367 56.048 -0.129 0.000 1.357 96 H CB 0.172 29.883 29.762 -0.085 0.000 1.419 96 H HN 0.529 nan 8.280 nan 0.000 0.462 97 Y N 1.558 121.894 120.300 0.060 0.000 2.336 97 Y HA -0.064 4.486 4.550 0.000 0.000 0.331 97 Y C 1.825 177.730 175.900 0.007 0.000 1.211 97 Y CA -0.275 57.836 58.100 0.019 0.000 1.346 97 Y CB 0.846 39.302 38.460 -0.007 0.000 1.271 97 Y HN 0.357 nan 8.280 nan 0.000 0.538 98 V N 0.640 120.654 119.914 0.166 0.000 2.392 98 V HA -0.303 3.817 4.120 0.000 0.000 0.249 98 V C 1.752 177.895 176.094 0.081 0.000 1.059 98 V CA 2.122 64.478 62.300 0.092 0.000 1.051 98 V CB -0.454 31.417 31.823 0.081 0.000 0.658 98 V HN 0.815 nan 8.190 nan 0.000 0.455 99 D N -0.117 120.352 120.400 0.115 0.000 2.311 99 D HA -0.007 4.633 4.640 0.000 0.000 0.212 99 D C 1.797 178.111 176.300 0.024 0.000 0.972 99 D CA 1.572 55.601 54.000 0.049 0.000 0.887 99 D CB -0.014 40.791 40.800 0.008 0.000 0.915 99 D HN 0.559 nan 8.370 nan 0.000 0.497 100 G N 0.152 108.977 108.800 0.040 0.000 2.611 100 G HA2 -0.301 3.659 3.960 0.000 0.000 0.208 100 G HA3 -0.301 3.659 3.960 0.000 0.000 0.208 100 G C 0.279 175.180 174.900 0.001 0.000 1.201 100 G CA 0.179 45.276 45.100 -0.005 0.000 0.739 100 G HN 0.522 nan 8.290 nan 0.000 0.528 101 E N 2.073 122.282 120.200 0.016 0.000 2.452 101 E HA 0.412 4.762 4.350 0.000 0.000 0.261 101 E C 0.176 176.855 176.600 0.132 0.000 0.987 101 E CA 0.402 56.811 56.400 0.015 0.000 0.926 101 E CB 0.239 29.899 29.700 -0.066 0.000 0.934 101 E HN 0.475 nan 8.360 nan 0.000 0.452 102 K N 4.046 124.489 120.400 0.072 0.000 2.156 102 K HA 0.532 4.852 4.320 0.000 0.000 0.254 102 K C -0.295 176.333 176.600 0.046 0.000 0.950 102 K CA -0.790 55.555 56.287 0.097 0.000 0.849 102 K CB 1.596 34.107 32.500 0.019 0.000 1.100 102 K HN 0.464 nan 8.250 nan 0.000 0.434 103 R N 1.272 121.793 120.500 0.035 0.000 2.810 103 R HA 0.378 4.718 4.340 0.000 0.000 0.266 103 R C -1.149 175.079 176.300 -0.120 0.000 1.061 103 R CA -1.003 55.084 56.100 -0.021 0.000 0.943 103 R CB 0.790 31.145 30.300 0.092 0.000 1.237 103 R HN 0.500 nan 8.270 nan 0.000 0.459 104 Y N 0.388 120.669 120.300 -0.032 0.000 2.364 104 Y HA 0.435 4.985 4.550 0.000 0.000 0.340 104 Y C 0.100 175.950 175.900 -0.085 0.000 0.975 104 Y CA -1.072 56.987 58.100 -0.068 0.000 1.089 104 Y CB 1.933 40.326 38.460 -0.111 0.000 1.192 104 Y HN 0.447 nan 8.280 nan 0.000 0.454 105 I N 4.717 125.358 120.570 0.119 0.000 2.577 105 I HA 0.405 4.575 4.170 0.000 0.000 0.305 105 I C -0.589 175.567 176.117 0.066 0.000 0.986 105 I CA -1.010 60.338 61.300 0.080 0.000 1.189 105 I CB 0.986 39.045 38.000 0.099 0.000 1.355 105 I HN 0.566 nan 8.210 nan 0.000 0.476 106 I N 7.225 127.850 120.570 0.092 0.000 2.517 106 I HA 0.290 4.460 4.170 0.000 0.000 0.285 106 I C -0.162 175.983 176.117 0.046 0.000 1.106 106 I CA 0.012 61.349 61.300 0.062 0.000 1.402 106 I CB 0.306 38.384 38.000 0.130 0.000 1.399 106 I HN 0.820 nan 8.210 nan 0.000 0.535 107 A N 10.507 133.322 122.820 -0.008 0.000 2.395 107 A HA 0.514 4.834 4.320 0.000 0.000 0.286 107 A C -2.293 175.261 177.584 -0.050 0.000 1.193 107 A CA -1.260 50.775 52.037 -0.003 0.000 0.852 107 A CB -0.537 18.459 19.000 -0.007 0.000 1.118 107 A HN 0.680 nan 8.150 nan 0.000 0.524 108 P HA 0.075 nan 4.420 nan 0.000 0.274 108 P C -0.568 176.727 177.300 -0.008 0.000 1.237 108 P CA -0.386 62.685 63.100 -0.048 0.000 0.793 108 P CB 0.684 32.517 31.700 0.221 0.000 0.977 109 D N 0.657 121.048 120.400 -0.015 0.000 2.412 109 D HA 0.158 4.798 4.640 0.000 0.000 0.257 109 D C 1.420 177.734 176.300 0.024 0.000 1.217 109 D CA 1.731 55.732 54.000 0.002 0.000 0.897 109 D CB -0.530 40.273 40.800 0.004 0.000 1.132 109 D HN 0.701 nan 8.370 nan 0.000 0.493 110 G N 3.523 112.335 108.800 0.019 0.000 2.201 110 G HA2 -0.210 3.750 3.960 0.000 0.000 0.212 110 G HA3 -0.210 3.750 3.960 0.000 0.000 0.212 110 G C 0.655 175.568 174.900 0.022 0.000 0.994 110 G CA -0.105 45.008 45.100 0.022 0.000 0.644 110 G HN 0.539 nan 8.290 nan 0.000 0.508 111 L N 0.496 121.733 121.223 0.024 0.000 2.529 111 L HA 0.282 4.622 4.340 0.000 0.000 0.287 111 L C 0.640 177.515 176.870 0.009 0.000 1.241 111 L CA 1.140 55.991 54.840 0.018 0.000 0.857 111 L CB 0.643 42.713 42.059 0.018 0.000 1.113 111 L HN 0.459 nan 8.230 nan 0.000 0.504 112 Q N 1.065 120.866 119.800 0.002 0.000 2.309 112 Q HA 0.301 4.641 4.340 0.000 0.000 0.273 112 Q C -1.077 174.915 176.000 -0.013 0.000 1.040 112 Q CA -0.724 55.077 55.803 -0.002 0.000 0.834 112 Q CB 2.830 31.569 28.738 0.001 0.000 1.345 112 Q HN 0.365 nan 8.270 nan 0.000 0.414 113 V N 2.149 122.053 119.914 -0.016 0.000 2.509 113 V HA 0.257 4.377 4.120 0.000 0.000 0.297 113 V C 1.289 177.364 176.094 -0.031 0.000 1.014 113 V CA 1.688 63.970 62.300 -0.031 0.000 1.127 113 V CB -0.266 31.541 31.823 -0.028 0.000 0.925 113 V HN 1.140 nan 8.190 nan 0.000 0.480 114 G N 2.889 111.663 108.800 -0.043 0.000 2.436 114 G HA2 -0.214 3.746 3.960 0.000 0.000 0.204 114 G HA3 -0.214 3.746 3.960 0.000 0.000 0.204 114 G C 0.405 175.288 174.900 -0.029 0.000 1.026 114 G CA 0.176 45.256 45.100 -0.034 0.000 0.658 114 G HN 0.895 nan 8.290 nan 0.000 0.499 115 Q N 1.193 120.978 119.800 -0.025 0.000 2.379 115 Q HA 0.271 4.611 4.340 0.000 0.000 0.320 115 Q C 0.165 176.145 176.000 -0.033 0.000 1.153 115 Q CA 0.842 56.633 55.803 -0.021 0.000 0.993 115 Q CB 0.248 28.979 28.738 -0.013 0.000 1.265 115 Q HN 0.592 nan 8.270 nan 0.000 0.423 116 Q N 1.476 121.260 119.800 -0.025 0.000 2.257 116 Q HA 0.665 5.005 4.340 0.000 0.000 0.262 116 Q C -1.658 174.324 176.000 -0.030 0.000 0.997 116 Q CA -0.839 54.943 55.803 -0.036 0.000 0.873 116 Q CB 2.095 30.820 28.738 -0.022 0.000 1.312 116 Q HN 0.559 nan 8.270 nan 0.000 0.450 117 V N 2.247 122.132 119.914 -0.048 0.000 3.114 117 V HA 0.730 4.850 4.120 0.000 0.000 0.308 117 V C -1.245 174.843 176.094 -0.009 0.000 1.168 117 V CA -0.589 61.696 62.300 -0.025 0.000 1.015 117 V CB 2.353 34.153 31.823 -0.039 0.000 1.050 117 V HN 0.616 nan 8.190 nan 0.000 0.433 118 V N 1.929 121.866 119.914 0.038 0.000 3.232 118 V HA 0.977 5.097 4.120 0.000 0.000 0.303 118 V C -1.140 175.023 176.094 0.115 0.000 1.311 118 V CA 0.127 62.478 62.300 0.085 0.000 1.061 118 V CB 2.445 34.312 31.823 0.073 0.000 1.085 118 V HN 1.365 nan 8.190 nan 0.000 0.447 119 A N 1.595 124.504 122.820 0.149 0.000 2.401 119 A HA 1.074 5.394 4.320 0.000 0.000 0.310 119 A C 0.008 177.711 177.584 0.197 0.000 1.075 119 A CA 0.054 52.205 52.037 0.190 0.000 0.746 119 A CB 1.636 20.746 19.000 0.182 0.000 1.277 119 A HN 2.580 nan 8.150 nan 0.000 0.425 120 G N 0.571 109.542 108.800 0.285 0.000 2.359 120 G HA2 0.342 4.302 3.960 0.000 0.000 0.314 120 G HA3 0.342 4.302 3.960 0.000 0.000 0.314 120 G C -2.953 171.951 174.900 0.007 0.000 1.364 120 G CA 0.016 45.243 45.100 0.212 0.000 0.978 120 G HN 0.403 nan 8.290 nan 0.000 0.615 121 P HA 0.092 nan 4.420 nan 0.000 0.220 121 P C 1.282 178.374 177.300 -0.347 0.000 1.152 121 P CA 1.520 64.284 63.100 -0.561 0.000 0.812 121 P CB 0.024 31.059 31.700 -1.110 0.000 0.792 122 D N -0.318 119.965 120.400 -0.195 0.000 2.378 122 D HA -0.016 4.624 4.640 0.000 0.000 0.227 122 D C 0.539 176.815 176.300 -0.040 0.000 1.012 122 D CA 0.032 53.973 54.000 -0.098 0.000 0.905 122 D CB -0.367 40.398 40.800 -0.059 0.000 0.895 122 D HN 0.037 nan 8.370 nan 0.000 0.532 123 A N 2.268 125.070 122.820 -0.030 0.000 2.425 123 A HA 0.351 4.671 4.320 0.000 0.000 0.249 123 A C -2.010 175.584 177.584 0.016 0.000 1.084 123 A CA -1.078 50.966 52.037 0.011 0.000 0.781 123 A CB 0.039 19.062 19.000 0.039 0.000 1.019 123 A HN 0.084 nan 8.150 nan 0.000 0.490 124 P HA 0.083 nan 4.420 nan 0.000 0.269 124 P C -0.345 176.971 177.300 0.027 0.000 1.209 124 P CA -0.197 62.917 63.100 0.023 0.000 0.776 124 P CB 0.410 32.123 31.700 0.021 0.000 0.876 125 I N 2.153 122.739 120.570 0.027 0.000 2.280 125 I HA 0.189 4.359 4.170 0.000 0.000 0.287 125 I C 1.013 177.145 176.117 0.026 0.000 1.121 125 I CA 0.417 61.733 61.300 0.028 0.000 1.798 125 I CB -1.766 36.251 38.000 0.028 0.000 1.489 125 I HN 0.298 nan 8.210 nan 0.000 0.805 126 Q N 1.211 121.027 119.800 0.027 0.000 2.351 126 Q HA 0.465 4.805 4.340 0.000 0.000 0.273 126 Q C -0.567 175.453 176.000 0.034 0.000 1.077 126 Q CA -0.869 54.951 55.803 0.028 0.000 0.843 126 Q CB 3.572 32.325 28.738 0.024 0.000 1.367 126 Q HN 0.159 nan 8.270 nan 0.000 0.449 127 V N 1.055 120.992 119.914 0.039 0.000 2.673 127 V HA 0.154 4.274 4.120 0.000 0.000 0.303 127 V C 1.112 177.239 176.094 0.055 0.000 1.046 127 V CA 2.549 64.881 62.300 0.054 0.000 1.126 127 V CB 0.646 32.505 31.823 0.061 0.000 0.934 127 V HN 1.109 nan 8.190 nan 0.000 0.487 128 G N 4.459 113.303 108.800 0.074 0.000 2.254 128 G HA2 -0.209 3.751 3.960 0.000 0.000 0.225 128 G HA3 -0.209 3.751 3.960 0.000 0.000 0.225 128 G C 0.199 175.133 174.900 0.058 0.000 1.003 128 G CA 0.074 45.216 45.100 0.071 0.000 0.622 128 G HN 0.656 nan 8.290 nan 0.000 0.507 129 N N 1.270 119.999 118.700 0.048 0.000 2.509 129 N HA 0.679 5.419 4.740 0.000 0.000 0.287 129 N C 0.095 175.648 175.510 0.072 0.000 1.121 129 N CA 0.589 53.675 53.050 0.061 0.000 0.977 129 N CB 1.660 40.179 38.487 0.054 0.000 1.167 129 N HN 0.841 nan 8.380 nan 0.000 0.476 130 A N 1.323 124.223 122.820 0.134 0.000 2.350 130 A HA 0.825 5.145 4.320 0.000 0.000 0.324 130 A C -1.039 176.706 177.584 0.269 0.000 1.118 130 A CA -0.402 51.765 52.037 0.217 0.000 0.783 130 A CB 0.440 19.619 19.000 0.297 0.000 1.236 130 A HN 0.496 nan 8.150 nan 0.000 0.457 131 L N 1.139 122.404 121.223 0.069 0.000 2.653 131 L HA 0.518 4.858 4.340 0.000 0.000 0.257 131 L C -2.854 173.647 176.870 -0.616 0.000 0.969 131 L CA -1.414 53.233 54.840 -0.321 0.000 0.869 131 L CB 1.728 43.735 42.059 -0.088 0.000 1.439 131 L HN 0.337 nan 8.230 nan 0.000 0.414 132 P HA 0.279 nan 4.420 nan 0.000 0.272 132 P C 0.850 178.118 177.300 -0.054 0.000 1.223 132 P CA -0.297 62.596 63.100 -0.345 0.000 0.784 132 P CB 0.644 32.306 31.700 -0.063 0.000 0.923 133 L N 1.469 122.667 121.223 -0.041 0.000 2.042 133 L HA -0.236 4.104 4.340 0.000 0.000 0.210 133 L C 2.496 179.314 176.870 -0.087 0.000 1.076 133 L CA 1.667 56.486 54.840 -0.034 0.000 0.749 133 L CB -0.661 41.390 42.059 -0.014 0.000 0.893 133 L HN 0.453 nan 8.230 nan 0.000 0.432 134 R N -0.136 120.256 120.500 -0.180 0.000 2.224 134 R HA -0.246 4.094 4.340 0.000 0.000 0.255 134 R C 1.577 177.580 176.300 -0.496 0.000 1.130 134 R CA 2.166 58.001 56.100 -0.441 0.000 0.957 134 R CB -0.537 29.284 30.300 -0.797 0.000 0.907 134 R HN 0.259 nan 8.270 nan 0.000 0.446 135 F N 0.127 120.024 119.950 -0.088 0.000 2.660 135 F HA 0.303 4.830 4.527 0.000 0.000 0.297 135 F C 0.183 175.948 175.800 -0.058 0.000 1.132 135 F CA -0.071 57.887 58.000 -0.070 0.000 1.372 135 F CB 0.294 39.247 39.000 -0.080 0.000 1.003 135 F HN -0.108 nan 8.300 nan 0.000 0.524 136 I N 1.328 121.921 120.570 0.039 0.000 2.418 136 I HA 0.333 4.503 4.170 0.000 0.000 0.287 136 I C -2.442 173.677 176.117 0.003 0.000 1.008 136 I CA -2.490 58.826 61.300 0.027 0.000 1.104 136 I CB 1.441 39.450 38.000 0.014 0.000 1.264 136 I HN -0.228 nan 8.210 nan 0.000 0.438 137 P HA -0.051 nan 4.420 nan 0.000 0.258 137 P C 0.067 177.367 177.300 0.000 0.000 1.187 137 P CA 0.086 63.189 63.100 0.005 0.000 0.767 137 P CB 0.311 32.019 31.700 0.013 0.000 0.770 138 V N 4.338 124.248 119.914 -0.007 0.000 2.752 138 V HA 0.108 4.228 4.120 0.000 0.000 0.306 138 V C 1.579 177.675 176.094 0.002 0.000 1.099 138 V CA 2.365 64.661 62.300 -0.006 0.000 1.240 138 V CB -0.296 31.521 31.823 -0.010 0.000 0.887 138 V HN 1.025 nan 8.190 nan 0.000 0.499 139 G N 3.420 112.223 108.800 0.005 0.000 2.175 139 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 139 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 139 G C 0.265 175.173 174.900 0.014 0.000 0.982 139 G CA 0.485 45.591 45.100 0.009 0.000 0.641 139 G HN 1.537 nan 8.290 nan 0.000 0.527 140 T N -1.232 113.330 114.554 0.014 0.000 2.904 140 T HA 0.596 4.946 4.350 0.000 0.000 0.290 140 T C 0.501 175.215 174.700 0.024 0.000 1.018 140 T CA -0.026 62.085 62.100 0.019 0.000 1.075 140 T CB 2.060 70.939 68.868 0.018 0.000 0.986 140 T HN 1.552 nan 8.240 nan 0.000 0.523 141 V N 1.246 121.178 119.914 0.031 0.000 2.304 141 V HA 0.636 4.756 4.120 0.000 0.000 0.262 141 V C 0.187 176.313 176.094 0.052 0.000 1.061 141 V CA -0.968 61.357 62.300 0.043 0.000 0.872 141 V CB 0.041 31.893 31.823 0.048 0.000 1.077 141 V HN 0.830 nan 8.190 nan 0.000 0.480 142 V N 6.899 126.837 119.914 0.039 0.000 2.547 142 V HA 0.663 4.783 4.120 0.000 0.000 0.299 142 V C 0.151 176.270 176.094 0.043 0.000 1.040 142 V CA -0.277 62.027 62.300 0.007 0.000 0.913 142 V CB 1.565 33.378 31.823 -0.017 0.000 0.992 142 V HN 1.126 nan 8.190 nan 0.000 0.449 143 H N 4.500 123.596 119.070 0.043 0.000 3.065 143 H HA 0.668 5.224 4.556 0.000 0.000 0.279 143 H C 0.558 175.913 175.328 0.044 0.000 1.594 143 H CA -0.296 55.774 56.048 0.037 0.000 1.547 143 H CB 1.473 31.255 29.762 0.033 0.000 1.771 143 H HN 1.487 nan 8.280 nan 0.000 0.871 144 A N 0.078 123.075 122.820 0.296 0.000 2.748 144 A HA -0.172 4.148 4.320 0.000 0.000 0.297 144 A C 0.234 177.844 177.584 0.044 0.000 1.508 144 A CA 0.833 52.973 52.037 0.172 0.000 0.799 144 A CB -2.681 16.496 19.000 0.295 0.000 1.011 144 A HN 0.452 nan 8.150 nan 0.000 0.500 145 V N 0.858 120.794 119.914 0.037 0.000 2.585 145 V HA 0.120 4.240 4.120 0.000 0.000 0.296 145 V C 1.181 177.304 176.094 0.049 0.000 1.035 145 V CA 0.018 62.347 62.300 0.048 0.000 1.084 145 V CB 0.558 32.409 31.823 0.046 0.000 0.953 145 V HN 0.633 nan 8.190 nan 0.000 0.483 146 E N 2.232 122.494 120.200 0.103 0.000 2.435 146 E HA 0.140 4.490 4.350 0.000 0.000 0.256 146 E C 0.453 177.103 176.600 0.083 0.000 1.245 146 E CA -0.218 56.250 56.400 0.114 0.000 0.989 146 E CB 0.803 30.628 29.700 0.207 0.000 0.983 146 E HN 0.548 nan 8.360 nan 0.000 0.480 147 L N -0.369 120.895 121.223 0.069 0.000 2.664 147 L HA 0.168 4.508 4.340 0.000 0.000 0.198 147 L C -0.087 176.808 176.870 0.042 0.000 1.057 147 L CA 0.412 55.279 54.840 0.046 0.000 0.871 147 L CB 0.667 42.732 42.059 0.010 0.000 1.364 147 L HN 0.376 nan 8.230 nan 0.000 0.483 148 E N 2.331 122.543 120.200 0.019 0.000 2.204 148 E HA 0.308 4.658 4.350 0.000 0.000 0.276 148 E C -2.394 174.203 176.600 -0.004 0.000 0.974 148 E CA -2.351 54.042 56.400 -0.012 0.000 0.815 148 E CB 0.925 30.600 29.700 -0.042 0.000 1.119 148 E HN 0.081 nan 8.360 nan 0.000 0.393 149 P HA -0.039 nan 4.420 nan 0.000 0.268 149 P C -0.159 177.081 177.300 -0.100 0.000 1.204 149 P CA 0.043 63.099 63.100 -0.073 0.000 0.768 149 P CB 0.674 32.257 31.700 -0.195 0.000 0.842 150 K N 0.931 121.267 120.400 -0.106 0.000 3.583 150 K HA -0.139 4.181 4.320 0.000 0.000 0.287 150 K C 0.727 177.507 176.600 0.301 0.000 1.269 150 K CA 1.204 57.356 56.287 -0.225 0.000 0.998 150 K CB -1.810 30.478 32.500 -0.353 0.000 1.284 150 K HN 0.581 nan 8.250 nan 0.000 0.472 151 K N 0.991 121.528 120.400 0.229 0.000 2.404 151 K HA 0.218 4.538 4.320 0.000 0.000 0.194 151 K C 0.715 177.434 176.600 0.198 0.000 1.023 151 K CA 0.594 56.992 56.287 0.185 0.000 1.094 151 K CB 0.657 33.207 32.500 0.084 0.000 0.841 151 K HN 0.446 nan 8.250 nan 0.000 0.523 152 G N 1.073 110.039 108.800 0.278 0.000 2.662 152 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 152 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 152 G C -0.724 174.227 174.900 0.085 0.000 1.271 152 G CA -0.680 44.514 45.100 0.157 0.000 0.816 152 G HN 0.226 nan 8.290 nan 0.000 0.608 153 A N 0.226 123.047 122.820 0.001 0.000 2.450 153 A HA 0.698 5.018 4.320 0.000 0.000 0.255 153 A C 1.100 178.510 177.584 -0.290 0.000 1.096 153 A CA 1.052 53.004 52.037 -0.141 0.000 0.778 153 A CB 0.449 19.310 19.000 -0.233 0.000 1.031 153 A HN 0.896 nan 8.150 nan 0.000 0.494 154 K N 1.237 121.536 120.400 -0.169 0.000 2.574 154 K HA 0.209 4.529 4.320 0.000 0.000 0.215 154 K C -0.758 175.777 176.600 -0.108 0.000 1.485 154 K CA -0.141 56.055 56.287 -0.152 0.000 1.006 154 K CB 0.289 32.747 32.500 -0.070 0.000 1.254 154 K HN 0.518 nan 8.250 nan 0.000 0.580 155 L N 0.896 122.080 121.223 -0.065 0.000 2.334 155 L HA 0.497 4.837 4.340 0.000 0.000 0.270 155 L C -0.287 176.580 176.870 -0.004 0.000 1.018 155 L CA -0.453 54.373 54.840 -0.024 0.000 0.811 155 L CB 1.308 43.370 42.059 0.005 0.000 1.271 155 L HN 0.221 nan 8.230 nan 0.000 0.443 156 A N 2.463 125.290 122.820 0.012 0.000 1.732 156 A HA -0.211 4.109 4.320 0.000 0.000 0.232 156 A C 0.864 178.469 177.584 0.036 0.000 1.265 156 A CA 1.365 53.423 52.037 0.035 0.000 0.721 156 A CB -0.936 18.110 19.000 0.077 0.000 1.192 156 A HN 0.800 nan 8.150 nan 0.000 0.250 157 R N 1.106 121.599 120.500 -0.010 0.000 2.541 157 R HA 0.417 4.757 4.340 0.000 0.000 0.332 157 R C 1.815 178.090 176.300 -0.040 0.000 0.951 157 R CA 0.487 56.575 56.100 -0.020 0.000 1.136 157 R CB -0.153 30.118 30.300 -0.049 0.000 1.449 157 R HN 0.895 nan 8.270 nan 0.000 0.531 158 A N 2.430 125.228 122.820 -0.037 0.000 1.877 158 A HA 0.289 4.609 4.320 0.000 0.000 0.216 158 A C 1.073 178.602 177.584 -0.091 0.000 1.186 158 A CA 1.569 53.579 52.037 -0.046 0.000 0.620 158 A CB -0.113 18.879 19.000 -0.014 0.000 0.822 158 A HN 0.483 nan 8.150 nan 0.000 0.443 159 A N -4.302 118.470 122.820 -0.081 0.000 0.709 159 A HA 0.538 4.858 4.320 0.000 0.000 0.220 159 A C 1.043 178.607 177.584 -0.034 0.000 0.369 159 A CA 0.513 52.492 52.037 -0.096 0.000 0.505 159 A CB -1.022 17.872 19.000 -0.176 0.000 0.902 159 A HN 2.332 nan 8.150 nan 0.000 0.367 160 G N 1.329 110.104 108.800 -0.041 0.000 2.205 160 G HA2 -0.058 3.902 3.960 0.000 0.000 0.261 160 G HA3 -0.058 3.902 3.960 0.000 0.000 0.261 160 G C 0.838 175.737 174.900 -0.002 0.000 0.980 160 G CA 0.977 46.070 45.100 -0.012 0.000 0.632 160 G HN 2.442 nan 8.290 nan 0.000 0.533 161 T N 0.618 115.167 114.554 -0.007 0.000 2.937 161 T HA 0.517 4.867 4.350 0.000 0.000 0.316 161 T C 0.406 175.122 174.700 0.025 0.000 1.079 161 T CA 0.678 62.784 62.100 0.009 0.000 1.131 161 T CB 1.599 70.470 68.868 0.004 0.000 1.000 161 T HN 1.558 nan 8.240 nan 0.000 0.549 162 S N -0.437 115.291 115.700 0.045 0.000 2.596 162 S HA 0.814 5.284 4.470 0.000 0.000 0.270 162 S C -0.985 173.653 174.600 0.063 0.000 1.155 162 S CA -1.102 57.142 58.200 0.074 0.000 0.827 162 S CB 1.725 64.963 63.200 0.063 0.000 1.130 162 S HN 1.265 nan 8.310 nan 0.000 0.467 163 A N 0.508 123.369 122.820 0.069 0.000 2.469 163 A HA 0.857 5.177 4.320 0.000 0.000 0.299 163 A C -1.098 176.511 177.584 0.042 0.000 1.098 163 A CA -0.745 51.322 52.037 0.049 0.000 0.737 163 A CB 1.892 20.921 19.000 0.048 0.000 1.312 163 A HN 0.812 nan 8.150 nan 0.000 0.414 164 Q N 1.165 120.985 119.800 0.033 0.000 2.340 164 Q HA 0.580 4.920 4.340 0.000 0.000 0.268 164 Q C -1.354 174.660 176.000 0.023 0.000 1.031 164 Q CA -0.622 55.198 55.803 0.027 0.000 0.804 164 Q CB 1.263 30.015 28.738 0.024 0.000 1.286 164 Q HN 0.716 nan 8.270 nan 0.000 0.448 165 I N 3.753 124.335 120.570 0.019 0.000 2.421 165 I HA -0.001 4.169 4.170 0.000 0.000 0.291 165 I C 0.721 176.844 176.117 0.011 0.000 1.089 165 I CA -0.058 61.251 61.300 0.015 0.000 1.354 165 I CB 0.964 38.969 38.000 0.008 0.000 1.413 165 I HN 0.730 nan 8.210 nan 0.000 0.513 166 Q N 4.684 124.491 119.800 0.012 0.000 2.163 166 Q HA 0.231 4.571 4.340 0.000 0.000 0.198 166 Q C 0.666 176.668 176.000 0.004 0.000 0.954 166 Q CA 0.993 56.802 55.803 0.009 0.000 0.851 166 Q CB 0.550 29.295 28.738 0.011 0.000 0.928 166 Q HN 0.965 nan 8.270 nan 0.000 0.459 167 G N -1.410 107.391 108.800 0.002 0.000 2.317 167 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 167 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 167 G C -1.521 173.376 174.900 -0.005 0.000 1.287 167 G CA -1.033 44.064 45.100 -0.005 0.000 0.850 167 G HN -0.012 nan 8.290 nan 0.000 0.515 168 R N -0.449 120.043 120.500 -0.012 0.000 2.892 168 R HA 0.734 5.074 4.340 0.000 0.000 0.265 168 R C -1.195 175.102 176.300 -0.005 0.000 1.025 168 R CA -0.857 55.233 56.100 -0.017 0.000 0.982 168 R CB 2.301 32.573 30.300 -0.046 0.000 1.185 168 R HN 0.460 nan 8.270 nan 0.000 0.484 169 E N 0.848 121.051 120.200 0.006 0.000 3.286 169 E HA 0.153 4.503 4.350 0.000 0.000 0.309 169 E C 0.025 176.643 176.600 0.030 0.000 1.174 169 E CA 0.226 56.639 56.400 0.022 0.000 0.984 169 E CB 1.272 30.998 29.700 0.043 0.000 1.401 169 E HN 0.985 nan 8.360 nan 0.000 0.388 170 G N 2.555 111.346 108.800 -0.015 0.000 2.565 170 G HA2 -0.386 3.574 3.960 0.000 0.000 0.295 170 G HA3 -0.386 3.574 3.960 0.000 0.000 0.295 170 G C 0.726 175.563 174.900 -0.106 0.000 1.165 170 G CA 0.559 45.636 45.100 -0.037 0.000 0.977 170 G HN 0.422 nan 8.290 nan 0.000 0.546 171 D N 0.093 120.411 120.400 -0.137 0.000 2.264 171 D HA 0.091 4.731 4.640 0.000 0.000 0.208 171 D C 0.673 176.563 176.300 -0.684 0.000 0.966 171 D CA 1.139 54.883 54.000 -0.426 0.000 0.864 171 D CB -0.026 40.508 40.800 -0.443 0.000 0.933 171 D HN 0.346 nan 8.370 nan 0.000 0.499 172 Y N -0.180 119.990 120.300 -0.217 0.000 2.377 172 Y HA 0.283 4.833 4.550 0.000 0.000 0.339 172 Y C 0.616 176.459 175.900 -0.095 0.000 1.011 172 Y CA -1.205 56.808 58.100 -0.144 0.000 1.093 172 Y CB 1.575 40.034 38.460 -0.003 0.000 1.201 172 Y HN -0.301 nan 8.280 nan 0.000 0.455 173 V N 2.118 122.077 119.914 0.075 0.000 3.403 173 V HA 0.555 4.675 4.120 0.000 0.000 0.305 173 V C -0.537 175.611 176.094 0.091 0.000 1.060 173 V CA -0.687 61.643 62.300 0.049 0.000 1.053 173 V CB 1.362 33.189 31.823 0.007 0.000 1.198 173 V HN 0.597 nan 8.190 nan 0.000 0.447 174 I N 2.064 122.665 120.570 0.051 0.000 2.420 174 I HA 0.460 4.630 4.170 0.000 0.000 0.282 174 I C -0.170 175.970 176.117 0.038 0.000 1.019 174 I CA 0.125 61.453 61.300 0.046 0.000 1.130 174 I CB 1.237 39.254 38.000 0.027 0.000 1.262 174 I HN 0.557 nan 8.210 nan 0.000 0.454 175 L N 5.324 126.575 121.223 0.046 0.000 2.357 175 L HA 0.539 4.879 4.340 0.000 0.000 0.273 175 L C 0.298 177.187 176.870 0.031 0.000 1.080 175 L CA -0.786 54.077 54.840 0.039 0.000 0.803 175 L CB 1.047 43.134 42.059 0.046 0.000 1.174 175 L HN 0.515 nan 8.230 nan 0.000 0.443 176 R N 3.631 124.147 120.500 0.027 0.000 2.246 176 R HA 0.498 4.838 4.340 0.000 0.000 0.332 176 R C -1.197 175.118 176.300 0.026 0.000 0.974 176 R CA -0.303 55.812 56.100 0.024 0.000 0.837 176 R CB 0.206 30.518 30.300 0.021 0.000 1.145 176 R HN 0.477 nan 8.270 nan 0.000 0.467 177 L N 5.974 127.212 121.223 0.025 0.000 2.456 177 L HA 0.403 4.743 4.340 0.000 0.000 0.257 177 L C -1.368 175.515 176.870 0.023 0.000 1.162 177 L CA -2.400 52.455 54.840 0.025 0.000 0.808 177 L CB 0.593 42.665 42.059 0.021 0.000 1.136 177 L HN 0.473 nan 8.230 nan 0.000 0.466 178 P HA -0.133 nan 4.420 nan 0.000 0.215 178 P C 1.650 178.961 177.300 0.018 0.000 1.153 178 P CA 1.149 64.262 63.100 0.022 0.000 0.853 178 P CB 0.203 31.916 31.700 0.021 0.000 0.788 179 S N -1.312 114.398 115.700 0.017 0.000 2.401 179 S HA -0.200 4.270 4.470 0.000 0.000 0.236 179 S C 1.858 176.466 174.600 0.014 0.000 1.058 179 S CA 2.261 60.470 58.200 0.015 0.000 1.151 179 S CB -1.268 61.940 63.200 0.013 0.000 1.049 179 S HN 0.439 nan 8.310 nan 0.000 0.432 180 G N 0.249 109.058 108.800 0.015 0.000 2.260 180 G HA2 -0.172 3.788 3.960 0.000 0.000 0.179 180 G HA3 -0.172 3.788 3.960 0.000 0.000 0.179 180 G C -0.091 174.817 174.900 0.013 0.000 1.002 180 G CA 0.195 45.303 45.100 0.013 0.000 0.677 180 G HN 0.541 nan 8.290 nan 0.000 0.486 181 E N 0.404 120.612 120.200 0.013 0.000 2.436 181 E HA 0.362 4.712 4.350 0.000 0.000 0.262 181 E C -0.121 176.488 176.600 0.016 0.000 1.063 181 E CA -0.072 56.336 56.400 0.013 0.000 0.944 181 E CB 0.218 29.926 29.700 0.014 0.000 0.950 181 E HN 0.257 nan 8.360 nan 0.000 0.444 182 L N 4.212 125.444 121.223 0.015 0.000 2.294 182 L HA 0.407 4.747 4.340 0.000 0.000 0.283 182 L C -0.186 176.698 176.870 0.023 0.000 1.015 182 L CA -0.569 54.281 54.840 0.017 0.000 0.831 182 L CB 1.393 43.458 42.059 0.010 0.000 1.217 182 L HN 0.485 nan 8.230 nan 0.000 0.420 183 R N 2.925 123.445 120.500 0.032 0.000 2.670 183 R HA 0.400 4.740 4.340 0.000 0.000 0.289 183 R C -0.895 175.440 176.300 0.059 0.000 0.965 183 R CA -0.622 55.506 56.100 0.047 0.000 0.899 183 R CB 1.602 31.929 30.300 0.046 0.000 1.173 183 R HN 0.327 nan 8.270 nan 0.000 0.456 184 K N 2.657 123.100 120.400 0.072 0.000 2.276 184 K HA 0.339 4.659 4.320 0.000 0.000 0.285 184 K C -0.837 175.852 176.600 0.149 0.000 1.062 184 K CA -0.548 55.791 56.287 0.087 0.000 0.918 184 K CB 1.492 33.986 32.500 -0.011 0.000 1.055 184 K HN 0.231 nan 8.250 nan 0.000 0.477 185 V N 2.436 122.495 119.914 0.243 0.000 2.715 185 V HA 0.132 4.252 4.120 0.000 0.000 0.310 185 V C -0.104 176.277 176.094 0.479 0.000 1.054 185 V CA -1.016 61.466 62.300 0.303 0.000 0.928 185 V CB 1.459 33.378 31.823 0.159 0.000 1.007 185 V HN 0.755 nan 8.190 nan 0.000 0.437 186 H N 1.962 121.215 119.070 0.305 0.000 2.790 186 H HA 0.289 4.845 4.556 0.000 0.000 0.358 186 H C 1.328 176.574 175.328 -0.137 0.000 1.103 186 H CA 1.021 56.944 56.048 -0.209 0.000 1.426 186 H CB 1.539 31.107 29.762 -0.323 0.000 1.424 186 H HN 0.758 nan 8.280 nan 0.000 0.599 187 G N 3.001 111.499 108.800 -0.504 0.000 2.440 187 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 187 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 187 G C 1.307 176.206 174.900 -0.003 0.000 1.154 187 G CA 0.442 45.399 45.100 -0.239 0.000 0.767 187 G HN 0.660 nan 8.290 nan 0.000 0.552 188 E N -0.238 120.123 120.200 0.269 0.000 2.265 188 E HA -0.059 4.291 4.350 0.000 0.000 0.196 188 E C 0.912 177.604 176.600 0.155 0.000 0.996 188 E CA -0.007 56.519 56.400 0.209 0.000 0.832 188 E CB -0.458 29.345 29.700 0.172 0.000 0.756 188 E HN 0.242 nan 8.360 nan 0.000 0.491 189 C N 2.355 121.753 119.300 0.163 0.000 2.648 189 C HA -0.021 4.439 4.460 0.000 0.000 0.406 189 C C 0.638 175.746 174.990 0.197 0.000 1.406 189 C CA -0.562 58.564 59.018 0.180 0.000 1.610 189 C CB -1.949 25.882 27.740 0.153 0.000 2.451 189 C HN 0.156 nan 8.230 nan 0.000 0.608 190 Y N 1.992 122.403 120.300 0.185 0.000 2.578 190 Y HA 0.369 4.919 4.550 0.000 0.000 0.339 190 Y C 0.752 176.730 175.900 0.130 0.000 1.231 190 Y CA 1.124 59.339 58.100 0.192 0.000 1.461 190 Y CB 0.449 39.086 38.460 0.295 0.000 1.323 190 Y HN 0.816 nan 8.280 nan 0.000 0.590 191 A N 1.462 124.391 122.820 0.182 0.000 2.594 191 A HA 0.641 4.961 4.320 0.000 0.000 0.291 191 A C -0.897 176.707 177.584 0.033 0.000 1.105 191 A CA -0.474 51.614 52.037 0.085 0.000 0.694 191 A CB 1.540 20.559 19.000 0.032 0.000 1.291 191 A HN 0.576 nan 8.150 nan 0.000 0.410 192 T N -0.178 114.305 114.554 -0.117 0.000 2.812 192 T HA 0.532 4.882 4.350 0.000 0.000 0.282 192 T C -0.130 174.384 174.700 -0.309 0.000 0.990 192 T CA 0.011 61.998 62.100 -0.188 0.000 0.960 192 T CB 0.523 69.296 68.868 -0.158 0.000 0.948 192 T HN 2.115 nan 8.240 nan 0.000 0.438 193 V N 4.006 123.852 119.914 -0.114 0.000 2.673 193 V HA 0.666 4.786 4.120 0.000 0.000 0.303 193 V C 0.617 176.713 176.094 0.004 0.000 1.046 193 V CA 1.271 63.543 62.300 -0.047 0.000 1.126 193 V CB -0.286 31.540 31.823 0.005 0.000 0.934 193 V HN 1.764 nan 8.190 nan 0.000 0.487 194 G N 3.396 112.246 108.800 0.083 0.000 2.362 194 G HA2 0.529 4.489 3.960 0.000 0.000 0.656 194 G HA3 0.529 4.489 3.960 0.000 0.000 0.656 194 G C -0.527 174.577 174.900 0.340 0.000 1.376 194 G CA -0.280 44.940 45.100 0.200 0.000 0.971 194 G HN 2.115 nan 8.290 nan 0.000 0.636 195 A N -0.199 122.741 122.820 0.200 0.000 2.293 195 A HA 0.805 5.125 4.320 0.000 0.000 0.302 195 A C 1.594 179.162 177.584 -0.027 0.000 1.119 195 A CA 0.354 52.462 52.037 0.119 0.000 0.823 195 A CB 1.367 20.401 19.000 0.058 0.000 1.097 195 A HN 1.770 nan 8.150 nan 0.000 0.491 196 V N 1.592 121.415 119.914 -0.152 0.000 2.287 196 V HA 0.097 4.217 4.120 0.000 0.000 0.248 196 V C 1.516 177.496 176.094 -0.191 0.000 1.053 196 V CA 2.121 64.219 62.300 -0.337 0.000 1.027 196 V CB -1.766 29.912 31.823 -0.241 0.000 0.646 196 V HN 2.104 nan 8.190 nan 0.000 0.447 197 G N -0.270 108.474 108.800 -0.093 0.000 2.705 197 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 197 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 197 G C 0.035 174.903 174.900 -0.054 0.000 1.285 197 G CA 0.084 45.149 45.100 -0.057 0.000 0.800 197 G HN 1.038 nan 8.290 nan 0.000 0.611 198 N N -1.296 117.388 118.700 -0.027 0.000 2.726 198 N HA -0.054 4.686 4.740 0.000 0.000 0.253 198 N C 1.239 176.754 175.510 0.009 0.000 1.059 198 N CA 1.050 54.093 53.050 -0.013 0.000 0.701 198 N CB -1.065 37.403 38.487 -0.032 0.000 0.899 198 N HN 2.095 nan 8.380 nan 0.000 0.548 199 A N 0.088 122.915 122.820 0.012 0.000 2.208 199 A HA -0.023 4.297 4.320 0.000 0.000 0.209 199 A C 1.577 179.186 177.584 0.042 0.000 1.161 199 A CA 0.843 52.896 52.037 0.027 0.000 0.782 199 A CB 0.094 19.103 19.000 0.014 0.000 0.816 199 A HN 0.559 nan 8.150 nan 0.000 0.477 200 D N -0.906 119.516 120.400 0.035 0.000 2.312 200 D HA -0.117 4.523 4.640 0.000 0.000 0.211 200 D C 1.480 177.804 176.300 0.040 0.000 0.964 200 D CA 0.800 54.813 54.000 0.022 0.000 0.877 200 D CB -0.223 40.576 40.800 -0.001 0.000 0.924 200 D HN 0.682 nan 8.370 nan 0.000 0.515 201 H N 1.985 121.039 119.070 -0.027 0.000 2.394 201 H HA -0.171 4.385 4.556 0.000 0.000 0.297 201 H C 1.955 177.276 175.328 -0.011 0.000 1.113 201 H CA 2.166 58.202 56.048 -0.020 0.000 1.277 201 H CB 0.100 29.850 29.762 -0.020 0.000 1.370 201 H HN 0.100 nan 8.280 nan 0.000 0.506 202 K N -0.301 120.065 120.400 -0.058 0.000 2.283 202 K HA -0.111 4.209 4.320 0.000 0.000 0.202 202 K C 0.675 177.195 176.600 -0.133 0.000 1.048 202 K CA 1.497 57.715 56.287 -0.115 0.000 0.948 202 K CB 0.073 32.560 32.500 -0.022 0.000 0.742 202 K HN 0.265 nan 8.250 nan 0.000 0.458 203 N N 1.704 120.345 118.700 -0.099 0.000 2.322 203 N HA 0.117 4.857 4.740 0.000 0.000 0.194 203 N C 0.267 175.736 175.510 -0.068 0.000 1.126 203 N CA 0.037 53.046 53.050 -0.068 0.000 0.845 203 N CB 0.084 38.549 38.487 -0.036 0.000 0.976 203 N HN 0.474 nan 8.380 nan 0.000 0.475 204 I N -1.707 118.797 120.570 -0.109 0.000 2.395 204 I HA 0.293 4.463 4.170 0.000 0.000 0.289 204 I C -0.208 175.872 176.117 -0.062 0.000 1.023 204 I CA -0.694 60.566 61.300 -0.066 0.000 1.350 204 I CB 0.932 38.898 38.000 -0.056 0.000 1.409 204 I HN -0.391 nan 8.210 nan 0.000 0.507 205 V N 7.696 127.597 119.914 -0.022 0.000 2.348 205 V HA 0.142 4.262 4.120 0.000 0.000 0.270 205 V C 1.234 177.310 176.094 -0.030 0.000 1.037 205 V CA -0.352 61.928 62.300 -0.033 0.000 0.872 205 V CB 1.132 32.951 31.823 -0.007 0.000 1.002 205 V HN 0.839 nan 8.190 nan 0.000 0.464 206 L N 3.914 125.101 121.223 -0.060 0.000 1.963 206 L HA -0.139 4.201 4.340 0.000 0.000 0.220 206 L C 2.005 178.815 176.870 -0.100 0.000 1.076 206 L CA 2.472 57.265 54.840 -0.079 0.000 0.772 206 L CB -0.506 41.494 42.059 -0.098 0.000 0.892 206 L HN 0.969 nan 8.230 nan 0.000 0.435 207 G N -0.919 107.828 108.800 -0.088 0.000 2.953 207 G HA2 -0.213 3.747 3.960 0.000 0.000 0.201 207 G HA3 -0.213 3.747 3.960 0.000 0.000 0.201 207 G C 0.359 175.213 174.900 -0.078 0.000 1.501 207 G CA 0.201 45.267 45.100 -0.058 0.000 1.094 207 G HN 0.404 nan 8.290 nan 0.000 0.555 208 K N 0.253 120.557 120.400 -0.159 0.000 2.307 208 K HA 0.907 5.227 4.320 0.000 0.000 0.239 208 K C 1.404 177.896 176.600 -0.180 0.000 1.083 208 K CA 0.067 56.258 56.287 -0.159 0.000 0.913 208 K CB 1.475 33.856 32.500 -0.198 0.000 1.322 208 K HN 0.733 nan 8.250 nan 0.000 0.514 209 A N 0.710 123.433 122.820 -0.162 0.000 1.903 209 A HA 0.178 4.498 4.320 0.000 0.000 0.213 209 A C 1.315 178.774 177.584 -0.209 0.000 1.185 209 A CA 1.085 53.035 52.037 -0.145 0.000 0.628 209 A CB -1.143 17.802 19.000 -0.092 0.000 0.830 209 A HN 0.768 nan 8.150 nan 0.000 0.446 210 G N -2.253 106.387 108.800 -0.268 0.000 2.661 210 G HA2 0.286 4.246 3.960 0.000 0.000 0.272 210 G HA3 0.286 4.246 3.960 0.000 0.000 0.272 210 G C 0.614 175.038 174.900 -0.794 0.000 1.296 210 G CA 0.934 45.780 45.100 -0.422 0.000 0.998 210 G HN 0.982 nan 8.290 nan 0.000 0.553 211 R N -2.396 117.214 120.500 -1.483 0.000 1.354 211 R HA -0.261 4.079 4.340 0.000 0.000 0.055 211 R C 2.133 178.198 176.300 -0.390 0.000 0.949 211 R CA 2.282 57.566 56.100 -1.360 0.000 1.971 211 R CB -1.745 27.851 30.300 -1.174 0.000 0.284 211 R HN 0.494 nan 8.270 nan 0.000 0.723 212 S N -0.079 115.445 115.700 -0.293 0.000 2.387 212 S HA -0.091 4.379 4.470 0.000 0.000 0.230 212 S C 1.503 176.080 174.600 -0.038 0.000 1.035 212 S CA 1.449 59.585 58.200 -0.108 0.000 1.014 212 S CB -0.194 62.948 63.200 -0.096 0.000 0.836 212 S HN 0.360 nan 8.310 nan 0.000 0.466 213 R N 0.426 120.868 120.500 -0.096 0.000 2.066 213 R HA -0.008 4.332 4.340 0.000 0.000 0.232 213 R C 1.931 178.367 176.300 0.226 0.000 1.131 213 R CA 1.080 57.213 56.100 0.055 0.000 0.955 213 R CB -1.221 29.116 30.300 0.063 0.000 0.851 213 R HN 0.520 nan 8.270 nan 0.000 0.432 214 W N 1.261 122.600 121.300 0.065 0.000 2.331 214 W HA -0.082 4.578 4.660 0.000 0.000 0.291 214 W C 1.694 178.282 176.519 0.115 0.000 1.214 214 W CA 0.535 57.934 57.345 0.090 0.000 1.228 214 W CB -0.934 28.584 29.460 0.096 0.000 1.135 214 W HN 0.040 nan 8.180 nan 0.000 0.537 215 L N 0.240 121.641 121.223 0.296 0.000 2.627 215 L HA 0.300 4.640 4.340 0.000 0.000 0.232 215 L C 1.772 178.749 176.870 0.180 0.000 1.150 215 L CA 0.629 55.604 54.840 0.224 0.000 0.917 215 L CB -1.145 41.018 42.059 0.173 0.000 1.104 215 L HN 0.205 nan 8.230 nan 0.000 0.445 216 G N 0.811 109.721 108.800 0.183 0.000 2.148 216 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 216 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 216 G C 0.260 175.242 174.900 0.136 0.000 0.981 216 G CA -0.292 44.898 45.100 0.152 0.000 0.670 216 G HN 0.397 nan 8.290 nan 0.000 0.528 217 R N 0.932 121.507 120.500 0.125 0.000 2.205 217 R HA 0.366 4.706 4.340 0.000 0.000 0.342 217 R C 0.663 177.030 176.300 0.113 0.000 1.058 217 R CA -0.393 55.777 56.100 0.117 0.000 0.904 217 R CB 0.699 31.050 30.300 0.084 0.000 1.089 217 R HN 0.394 nan 8.270 nan 0.000 0.471 218 R N 3.075 123.667 120.500 0.153 0.000 2.528 218 R HA 0.292 4.632 4.340 0.000 0.000 0.271 218 R C -1.943 174.453 176.300 0.161 0.000 1.056 218 R CA -1.827 54.366 56.100 0.155 0.000 1.117 218 R CB 0.237 30.644 30.300 0.178 0.000 1.085 218 R HN 0.366 nan 8.270 nan 0.000 0.530 219 P HA -0.099 nan 4.420 nan 0.000 0.266 219 P C -1.054 176.231 177.300 -0.024 0.000 1.193 219 P CA 0.534 63.661 63.100 0.046 0.000 0.770 219 P CB 0.509 32.239 31.700 0.048 0.000 0.836 220 H N 0.588 119.404 119.070 -0.425 0.000 2.524 220 H HA 0.591 5.147 4.556 0.000 0.000 0.353 220 H C -1.267 173.657 175.328 -0.672 0.000 1.136 220 H CA -1.048 54.294 56.048 -1.177 0.000 1.193 220 H CB 1.710 30.938 29.762 -0.890 0.000 1.558 220 H HN 0.234 nan 8.280 nan 0.000 0.515 221 V N 5.890 125.379 119.914 -0.708 0.000 2.531 221 V HA 0.438 4.558 4.120 0.000 0.000 0.301 221 V C -0.486 175.542 176.094 -0.110 0.000 1.034 221 V CA -0.844 61.357 62.300 -0.165 0.000 0.865 221 V CB 1.313 33.111 31.823 -0.042 0.000 0.995 221 V HN 0.916 nan 8.190 nan 0.000 0.424 222 R N 4.540 125.010 120.500 -0.049 0.000 2.523 222 R HA 0.107 4.447 4.340 0.000 0.000 0.281 222 R C 1.572 177.759 176.300 -0.189 0.000 0.969 222 R CA 0.952 57.013 56.100 -0.065 0.000 1.093 222 R CB 0.538 30.820 30.300 -0.030 0.000 0.917 222 R HN 1.044 nan 8.270 nan 0.000 0.408 223 G N 3.070 111.659 108.800 -0.351 0.000 2.739 223 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 223 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 223 G C 0.246 175.077 174.900 -0.115 0.000 1.298 223 G CA 0.684 45.312 45.100 -0.786 0.000 0.804 223 G HN 0.781 nan 8.290 nan 0.000 0.623 224 A N -0.553 122.352 122.820 0.142 0.000 2.537 224 A HA 0.518 4.838 4.320 0.000 0.000 0.260 224 A C 1.201 178.792 177.584 0.012 0.000 1.082 224 A CA 1.302 53.397 52.037 0.096 0.000 0.765 224 A CB -0.479 18.563 19.000 0.070 0.000 1.019 224 A HN 2.224 nan 8.150 nan 0.000 0.507 225 A N 1.825 124.644 122.820 -0.002 0.000 4.282 225 A HA -0.031 4.289 4.320 0.000 0.000 0.168 225 A C 0.335 177.900 177.584 -0.032 0.000 1.137 225 A CA 0.709 52.732 52.037 -0.022 0.000 1.745 225 A CB -2.061 16.918 19.000 -0.035 0.000 0.646 225 A HN 0.774 nan 8.150 nan 0.000 0.648 226 M N -0.532 119.050 119.600 -0.031 0.000 2.739 226 M HA 0.509 4.989 4.480 0.000 0.000 0.284 226 M C -0.056 176.243 176.300 -0.002 0.000 1.103 226 M CA -0.829 54.454 55.300 -0.029 0.000 0.809 226 M CB 0.952 33.517 32.600 -0.058 0.000 1.708 226 M HN 0.376 nan 8.290 nan 0.000 0.481 227 N N -0.330 118.369 118.700 -0.001 0.000 2.432 227 N HA 0.400 5.140 4.740 0.000 0.000 0.292 227 N C -2.360 173.157 175.510 0.011 0.000 1.193 227 N CA -1.454 51.599 53.050 0.005 0.000 0.878 227 N CB 0.545 39.030 38.487 -0.003 0.000 1.252 227 N HN 0.206 nan 8.380 nan 0.000 0.520 228 P HA -0.252 nan 4.420 nan 0.000 0.219 228 P C 1.274 178.566 177.300 -0.014 0.000 1.158 228 P CA 1.363 64.462 63.100 -0.001 0.000 0.895 228 P CB -0.075 31.623 31.700 -0.004 0.000 0.792 229 V N -0.697 119.208 119.914 -0.014 0.000 2.469 229 V HA -0.220 3.900 4.120 0.000 0.000 0.251 229 V C 1.734 177.809 176.094 -0.032 0.000 1.064 229 V CA 2.280 64.567 62.300 -0.021 0.000 1.066 229 V CB -1.502 30.311 31.823 -0.017 0.000 0.667 229 V HN 0.115 nan 8.190 nan 0.000 0.461 230 D N -1.863 118.522 120.400 -0.024 0.000 2.305 230 D HA 0.106 4.746 4.640 0.000 0.000 0.206 230 D C 0.836 177.128 176.300 -0.013 0.000 0.974 230 D CA 0.818 54.797 54.000 -0.035 0.000 0.871 230 D CB 0.227 41.003 40.800 -0.040 0.000 0.947 230 D HN 0.633 nan 8.370 nan 0.000 0.516 231 H N -1.596 117.375 119.070 -0.166 0.000 3.068 231 H HA 0.108 4.664 4.556 0.000 0.000 0.342 231 H C -2.181 173.040 175.328 -0.179 0.000 1.284 231 H CA -1.152 54.759 56.048 -0.229 0.000 1.181 231 H CB 2.792 32.423 29.762 -0.218 0.000 1.898 231 H HN -0.353 nan 8.280 nan 0.000 0.540 232 P HA -0.094 nan 4.420 nan 0.000 0.210 232 P C -0.002 177.235 177.300 -0.105 0.000 1.189 232 P CA 1.281 64.152 63.100 -0.382 0.000 0.920 232 P CB 0.080 31.453 31.700 -0.546 0.000 0.782 233 H N -0.958 118.037 119.070 -0.125 0.000 2.830 233 H HA 0.347 4.903 4.556 0.000 0.000 0.382 233 H C 0.757 176.166 175.328 0.135 0.000 1.423 233 H CA -0.004 56.097 56.048 0.089 0.000 1.464 233 H CB -0.465 29.417 29.762 0.201 0.000 1.495 233 H HN 0.310 nan 8.280 nan 0.000 0.617 234 G N -0.921 108.006 108.800 0.213 0.000 2.906 234 G HA2 0.329 4.289 3.960 0.000 0.000 0.686 234 G HA3 0.329 4.289 3.960 0.000 0.000 0.686 234 G C 0.192 175.126 174.900 0.056 0.000 1.170 234 G CA -0.343 44.822 45.100 0.110 0.000 0.775 234 G HN 1.271 nan 8.290 nan 0.000 0.630 235 G N 1.033 109.852 108.800 0.031 0.000 2.528 235 G HA2 0.411 4.371 3.960 0.000 0.000 0.262 235 G HA3 0.411 4.371 3.960 0.000 0.000 0.262 235 G C 2.022 176.930 174.900 0.014 0.000 1.200 235 G CA 1.898 47.008 45.100 0.016 0.000 0.951 235 G HN 3.033 nan 8.290 nan 0.000 0.566 236 G N -0.548 108.257 108.800 0.008 0.000 2.337 236 G HA2 -0.172 3.788 3.960 0.000 0.000 0.290 236 G HA3 -0.172 3.788 3.960 0.000 0.000 0.290 236 G C 0.357 175.258 174.900 0.002 0.000 1.003 236 G CA 1.705 46.808 45.100 0.005 0.000 0.825 236 G HN 1.013 nan 8.290 nan 0.000 0.509 237 E N -0.888 119.312 120.200 0.001 0.000 2.349 237 E HA 0.521 4.871 4.350 0.000 0.000 0.265 237 E C 1.143 177.741 176.600 -0.003 0.000 1.064 237 E CA 0.412 56.811 56.400 -0.001 0.000 0.886 237 E CB 1.406 31.105 29.700 -0.001 0.000 1.036 237 E HN 0.327 nan 8.360 nan 0.000 0.413 238 G N 1.593 110.390 108.800 -0.005 0.000 2.645 238 G HA2 0.080 4.040 3.960 0.000 0.000 0.208 238 G HA3 0.080 4.040 3.960 0.000 0.000 0.208 238 G C 0.260 175.156 174.900 -0.007 0.000 1.264 238 G CA 0.009 45.105 45.100 -0.006 0.000 0.586 238 G HN 0.340 nan 8.290 nan 0.000 0.952 239 R N -0.187 120.307 120.500 -0.009 0.000 2.707 239 R HA 0.663 5.003 4.340 0.000 0.000 0.272 239 R C -1.671 174.621 176.300 -0.014 0.000 1.011 239 R CA -0.436 55.657 56.100 -0.011 0.000 0.893 239 R CB 2.072 32.364 30.300 -0.013 0.000 1.233 239 R HN 0.357 nan 8.270 nan 0.000 0.464 240 A N 2.704 125.513 122.820 -0.017 0.000 2.337 240 A HA 0.635 4.955 4.320 0.000 0.000 0.329 240 A C -2.232 175.327 177.584 -0.042 0.000 1.146 240 A CA -1.241 50.782 52.037 -0.024 0.000 0.800 240 A CB 1.142 20.134 19.000 -0.014 0.000 1.220 240 A HN 0.605 nan 8.150 nan 0.000 0.472 241 P HA 0.471 nan 4.420 nan 0.000 0.216 241 P C 0.330 177.575 177.300 -0.091 0.000 1.866 241 P CA -0.496 62.566 63.100 -0.063 0.000 1.054 241 P CB 0.658 32.333 31.700 -0.043 0.000 1.821 242 R N 0.994 121.407 120.500 -0.145 0.000 2.632 242 R HA -0.260 4.080 4.340 0.000 0.000 0.149 242 R C 1.255 177.497 176.300 -0.096 0.000 0.895 242 R CA 3.242 59.209 56.100 -0.222 0.000 1.623 242 R CB -2.072 28.086 30.300 -0.236 0.000 0.572 242 R HN 0.530 nan 8.270 nan 0.000 0.671 243 G N 0.527 109.289 108.800 -0.064 0.000 2.163 243 G HA2 -0.260 3.700 3.960 0.000 0.000 0.213 243 G HA3 -0.260 3.700 3.960 0.000 0.000 0.213 243 G C -0.124 174.769 174.900 -0.012 0.000 0.991 243 G CA 0.816 45.900 45.100 -0.027 0.000 0.653 243 G HN 0.687 nan 8.290 nan 0.000 0.518 244 R N -1.069 119.420 120.500 -0.018 0.000 0.913 244 R HA -0.037 4.303 4.340 0.000 0.000 0.433 244 R C -2.951 173.365 176.300 0.026 0.000 1.364 244 R CA 0.497 56.597 56.100 0.001 0.000 1.039 244 R CB -1.364 28.936 30.300 0.001 0.000 3.164 244 R HN 0.281 nan 8.270 nan 0.000 0.522 245 P HA 0.468 nan 4.420 nan 0.000 0.285 245 P C -2.646 174.713 177.300 0.099 0.000 1.280 245 P CA -1.706 61.422 63.100 0.045 0.000 0.862 245 P CB 0.661 32.390 31.700 0.048 0.000 1.153 246 P HA 0.162 nan 4.420 nan 0.000 0.259 246 P C -0.845 176.591 177.300 0.225 0.000 1.163 246 P CA 0.892 64.147 63.100 0.258 0.000 0.760 246 P CB -0.103 31.690 31.700 0.155 0.000 0.762 247 A N 2.971 125.890 122.820 0.164 0.000 2.435 247 A HA 0.737 5.057 4.320 0.000 0.000 0.296 247 A C -0.042 177.255 177.584 -0.478 0.000 1.147 247 A CA -0.427 51.493 52.037 -0.194 0.000 0.775 247 A CB 1.101 19.945 19.000 -0.261 0.000 1.340 247 A HN 0.482 nan 8.150 nan 0.000 0.427 248 S N -0.024 115.271 115.700 -0.675 0.000 2.652 248 S HA 0.487 4.957 4.470 0.000 0.000 0.270 248 S C -2.150 171.903 174.600 -0.910 0.000 1.243 248 S CA -1.055 56.628 58.200 -0.862 0.000 0.999 248 S CB 0.795 62.943 63.200 -1.753 0.000 0.973 248 S HN 0.347 nan 8.310 nan 0.000 0.544 249 P HA -0.123 nan 4.420 nan 0.000 0.219 249 P C 0.411 177.133 177.300 -0.964 0.000 1.145 249 P CA 1.503 63.990 63.100 -1.021 0.000 0.813 249 P CB -0.009 30.735 31.700 -1.594 0.000 0.771 250 W N -2.794 118.232 121.300 -0.457 0.000 3.127 250 W HA 0.439 5.099 4.660 0.000 0.000 0.344 250 W C 1.293 177.633 176.519 -0.299 0.000 1.151 250 W CA 0.608 57.770 57.345 -0.305 0.000 1.765 250 W CB -0.066 29.302 29.460 -0.154 0.000 1.085 250 W HN 0.142 nan 8.180 nan 0.000 0.596 251 G N 0.370 109.000 108.800 -0.284 0.000 2.391 251 G HA2 -0.208 3.752 3.960 0.000 0.000 0.204 251 G HA3 -0.208 3.752 3.960 0.000 0.000 0.204 251 G C 0.094 174.962 174.900 -0.054 0.000 1.012 251 G CA -0.240 44.775 45.100 -0.142 0.000 0.651 251 G HN 0.158 nan 8.290 nan 0.000 0.494 252 W N 2.761 124.120 121.300 0.099 0.000 2.216 252 W HA 0.653 5.313 4.660 0.000 0.000 0.326 252 W C 0.269 176.829 176.519 0.069 0.000 1.319 252 W CA -0.810 56.584 57.345 0.081 0.000 1.213 252 W CB 0.056 29.572 29.460 0.093 0.000 1.171 252 W HN 0.181 nan 8.180 nan 0.000 0.557 253 Q N 1.884 121.884 119.800 0.335 0.000 2.310 253 Q HA -0.082 4.258 4.340 0.000 0.000 0.315 253 Q C 0.662 176.878 176.000 0.360 0.000 1.081 253 Q CA 0.939 56.890 55.803 0.247 0.000 0.981 253 Q CB 0.793 29.640 28.738 0.182 0.000 1.184 253 Q HN 0.635 nan 8.270 nan 0.000 0.389 254 T N 0.889 115.606 114.554 0.271 0.000 3.111 254 T HA 0.098 4.448 4.350 0.000 0.000 0.284 254 T C -0.147 174.682 174.700 0.215 0.000 0.983 254 T CA -0.310 61.986 62.100 0.327 0.000 0.900 254 T CB 0.308 69.340 68.868 0.273 0.000 1.132 254 T HN 0.409 nan 8.240 nan 0.000 0.531 255 K N 0.327 120.822 120.400 0.159 0.000 2.981 255 K HA 0.727 5.047 4.320 0.000 0.000 0.213 255 K C 0.956 177.609 176.600 0.088 0.000 1.154 255 K CA -0.242 56.112 56.287 0.111 0.000 1.111 255 K CB 0.128 32.681 32.500 0.088 0.000 0.975 255 K HN 0.123 nan 8.250 nan 0.000 0.462 256 G N -0.280 108.576 108.800 0.093 0.000 2.902 256 G HA2 -0.139 3.821 3.960 0.000 0.000 0.215 256 G HA3 -0.139 3.821 3.960 0.000 0.000 0.215 256 G C -0.597 174.339 174.900 0.060 0.000 0.976 256 G CA -0.651 44.489 45.100 0.066 0.000 0.794 256 G HN 0.273 nan 8.290 nan 0.000 0.557 257 L N 2.217 123.488 121.223 0.080 0.000 2.562 257 L HA 0.226 4.566 4.340 0.000 0.000 0.271 257 L C 0.624 177.507 176.870 0.022 0.000 1.167 257 L CA 0.270 55.146 54.840 0.061 0.000 0.917 257 L CB 0.352 42.468 42.059 0.096 0.000 1.187 257 L HN 0.112 nan 8.230 nan 0.000 0.482 258 K N 2.754 123.159 120.400 0.008 0.000 2.401 258 K HA 0.034 4.354 4.320 0.000 0.000 0.278 258 K C 0.624 177.200 176.600 -0.040 0.000 1.018 258 K CA 0.003 56.282 56.287 -0.012 0.000 0.981 258 K CB 1.227 33.723 32.500 -0.007 0.000 0.933 258 K HN 0.576 nan 8.250 nan 0.000 0.477 259 T N 1.600 116.117 114.554 -0.061 0.000 2.987 259 T HA 0.011 4.361 4.350 0.000 0.000 0.248 259 T C 0.221 174.866 174.700 -0.093 0.000 0.997 259 T CA -0.084 61.951 62.100 -0.108 0.000 1.013 259 T CB 0.245 69.018 68.868 -0.159 0.000 1.077 259 T HN 0.551 nan 8.240 nan 0.000 0.483 260 R N 3.170 123.633 120.500 -0.063 0.000 2.538 260 R HA 0.063 4.403 4.340 0.000 0.000 0.282 260 R C 0.019 176.294 176.300 -0.043 0.000 1.009 260 R CA -0.049 56.021 56.100 -0.049 0.000 1.063 260 R CB 0.374 30.656 30.300 -0.030 0.000 0.945 260 R HN 0.259 nan 8.270 nan 0.000 0.414 261 K N 3.686 124.061 120.400 -0.041 0.000 2.295 261 K HA 0.020 4.340 4.320 0.000 0.000 0.270 261 K C 0.661 177.249 176.600 -0.020 0.000 1.011 261 K CA -0.505 55.762 56.287 -0.033 0.000 0.953 261 K CB 1.064 33.544 32.500 -0.033 0.000 0.956 261 K HN 0.673 nan 8.250 nan 0.000 0.477 262 R N 1.940 122.430 120.500 -0.017 0.000 2.061 262 R HA -0.075 4.265 4.340 0.000 0.000 0.230 262 R C 1.218 177.514 176.300 -0.006 0.000 1.140 262 R CA 1.405 57.498 56.100 -0.011 0.000 0.940 262 R CB 0.052 30.346 30.300 -0.010 0.000 0.839 262 R HN 0.653 nan 8.270 nan 0.000 0.429 263 R N 0.909 121.405 120.500 -0.006 0.000 2.391 263 R HA 0.071 4.411 4.340 0.000 0.000 0.225 263 R C -0.085 176.219 176.300 0.006 0.000 1.079 263 R CA 0.020 56.120 56.100 -0.001 0.000 1.147 263 R CB 0.037 30.336 30.300 -0.002 0.000 1.103 263 R HN 0.070 nan 8.270 nan 0.000 0.499 264 K N 1.759 122.163 120.400 0.007 0.000 2.484 264 K HA -0.006 4.314 4.320 0.000 0.000 0.280 264 K C -1.364 175.258 176.600 0.036 0.000 1.013 264 K CA -1.205 55.092 56.287 0.015 0.000 1.029 264 K CB 0.768 33.275 32.500 0.011 0.000 0.902 264 K HN -0.080 nan 8.250 nan 0.000 0.481 265 P HA -0.138 nan 4.420 nan 0.000 0.216 265 P C 0.389 177.785 177.300 0.161 0.000 1.150 265 P CA 0.790 63.942 63.100 0.087 0.000 0.843 265 P CB 0.135 31.880 31.700 0.075 0.000 0.787 266 S N -0.465 115.311 115.700 0.127 0.000 2.549 266 S HA 0.190 4.660 4.470 0.000 0.000 0.278 266 S C 0.159 174.871 174.600 0.187 0.000 1.344 266 S CA 0.620 58.924 58.200 0.173 0.000 1.025 266 S CB -0.552 62.687 63.200 0.065 0.000 0.851 266 S HN 0.340 nan 8.310 nan 0.000 0.530 267 S N 1.485 117.319 115.700 0.224 0.000 3.386 267 S HA -0.081 4.389 4.470 0.000 0.000 0.810 267 S C 0.398 174.963 174.600 -0.057 0.000 1.062 267 S CA 0.079 58.325 58.200 0.078 0.000 1.151 267 S CB -0.500 62.715 63.200 0.026 0.000 0.758 267 S HN 0.977 nan 8.310 nan 0.000 0.308 268 R N -1.234 119.138 120.500 -0.213 0.000 3.977 268 R HA -0.239 4.101 4.340 0.000 0.000 0.428 268 R C 0.287 176.099 176.300 -0.812 0.000 1.079 268 R CA 2.153 57.952 56.100 -0.500 0.000 1.269 268 R CB -2.057 27.857 30.300 -0.644 0.000 1.856 268 R HN 0.623 nan 8.270 nan 0.000 0.551 269 F N -0.757 119.121 119.950 -0.120 0.000 2.835 269 F HA 0.262 4.789 4.527 0.000 0.000 0.341 269 F C 0.702 176.442 175.800 -0.099 0.000 0.940 269 F CA -0.734 57.173 58.000 -0.155 0.000 1.125 269 F CB 0.484 39.392 39.000 -0.153 0.000 0.974 269 F HN -0.119 nan 8.300 nan 0.000 0.601 270 I N 0.430 121.050 120.570 0.083 0.000 2.676 270 I HA 0.543 4.713 4.170 0.000 0.000 0.309 270 I C -0.741 175.377 176.117 0.002 0.000 0.990 270 I CA -1.709 59.615 61.300 0.041 0.000 1.168 270 I CB 0.736 38.759 38.000 0.037 0.000 1.343 270 I HN -0.001 nan 8.210 nan 0.000 0.482 271 I N 3.426 123.998 120.570 0.002 0.000 2.583 271 I HA 0.801 4.971 4.170 0.000 0.000 0.276 271 I C 0.265 176.381 176.117 -0.001 0.000 1.089 271 I CA -0.581 60.715 61.300 -0.007 0.000 1.103 271 I CB 0.633 38.624 38.000 -0.015 0.000 1.209 271 I HN 1.080 nan 8.210 nan 0.000 0.484 272 A N 2.939 125.759 122.820 -0.001 0.000 2.923 272 A HA 0.318 4.638 4.320 0.000 0.000 0.668 272 A C 0.386 177.973 177.584 0.004 0.000 1.313 272 A CA 1.134 53.171 52.037 0.001 0.000 1.501 272 A CB -0.759 18.240 19.000 -0.001 0.000 3.124 272 A HN 2.117 nan 8.150 nan 0.000 0.572 273 R N 0.000 120.503 120.500 0.005 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535