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 3hd3_1_B DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLAE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQENN GAVYTEDSYP YASGEGISPP DATA SEQUENCE cTTSGHTVGA TITGHVELPQ DEAQIAAWLA VNGPVAVAVD ASSWMTYTGG DATA SEQUENCE VMTScVSEQL DHGVLLVGYN DGAAVPYWII KNSWTTQWGE EGYIRIAKGS DATA SEQUENCE NQcLVKEEAS SAVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.051 19.000 0.084 0.000 0.831 2 P HA 0.432 nan 4.420 nan 0.000 0.266 2 P C 1.005 178.354 177.300 0.081 0.000 1.193 2 P CA 0.494 63.622 63.100 0.046 0.000 0.770 2 P CB 0.730 32.429 31.700 -0.002 0.000 0.836 3 A N 1.562 124.379 122.820 -0.004 0.000 1.968 3 A HA 0.345 4.663 4.320 -0.003 0.000 0.217 3 A C 0.974 178.491 177.584 -0.112 0.000 1.169 3 A CA 1.464 53.494 52.037 -0.011 0.000 0.638 3 A CB -0.390 18.578 19.000 -0.052 0.000 0.812 3 A HN 0.722 nan 8.150 nan 0.000 0.446 4 A N -1.065 121.590 122.820 -0.274 0.000 2.459 4 A HA 0.595 4.913 4.320 -0.003 0.000 0.296 4 A C -1.242 176.005 177.584 -0.560 0.000 1.039 4 A CA -0.339 51.416 52.037 -0.470 0.000 0.698 4 A CB 1.437 20.262 19.000 -0.291 0.000 1.261 4 A HN 0.489 nan 8.150 nan 0.000 0.405 5 V N 2.109 121.551 119.914 -0.787 0.000 2.623 5 V HA 0.599 4.718 4.120 -0.003 0.000 0.304 5 V C -1.393 174.421 176.094 -0.467 0.000 1.054 5 V CA -0.468 61.449 62.300 -0.639 0.000 0.882 5 V CB 2.088 33.538 31.823 -0.621 0.000 1.002 5 V HN 0.914 nan 8.190 nan 0.000 0.424 6 D N 2.761 122.909 120.400 -0.419 0.000 2.358 6 D HA 0.291 4.929 4.640 -0.003 0.000 0.253 6 D C 0.181 176.347 176.300 -0.223 0.000 1.288 6 D CA -0.461 53.404 54.000 -0.224 0.000 0.950 6 D CB 1.030 41.745 40.800 -0.142 0.000 1.197 6 D HN 0.486 nan 8.370 nan 0.000 0.550 7 W N 2.472 123.789 121.300 0.027 0.000 2.465 7 W HA -0.004 4.655 4.660 -0.002 0.000 0.268 7 W C 2.117 178.642 176.519 0.010 0.000 1.242 7 W CA 0.086 57.457 57.345 0.043 0.000 1.248 7 W CB 0.133 29.650 29.460 0.094 0.000 1.118 7 W HN 0.304 nan 8.180 nan 0.000 0.587 8 R N 0.139 120.729 120.500 0.150 0.000 2.127 8 R HA -0.120 4.219 4.340 -0.003 0.000 0.238 8 R C 2.122 178.428 176.300 0.011 0.000 1.134 8 R CA 1.374 57.505 56.100 0.052 0.000 0.975 8 R CB -0.722 29.530 30.300 -0.079 0.000 0.865 8 R HN 0.108 nan 8.270 nan 0.000 0.447 9 A N 0.789 123.598 122.820 -0.018 0.000 2.238 9 A HA 0.028 4.347 4.320 -0.003 0.000 0.208 9 A C 1.177 178.757 177.584 -0.006 0.000 1.177 9 A CA 0.313 52.329 52.037 -0.035 0.000 0.804 9 A CB 0.078 19.034 19.000 -0.074 0.000 0.823 9 A HN 0.174 nan 8.150 nan 0.000 0.482 10 R N -1.377 119.154 120.500 0.052 0.000 2.629 10 R HA 0.282 4.620 4.340 -0.003 0.000 0.386 10 R C 0.921 177.322 176.300 0.168 0.000 1.071 10 R CA 0.356 56.538 56.100 0.136 0.000 1.104 10 R CB 0.332 30.747 30.300 0.192 0.000 1.370 10 R HN 0.519 nan 8.270 nan 0.000 0.574 11 G N 0.889 109.678 108.800 -0.019 0.000 2.153 11 G HA2 -0.363 3.596 3.960 -0.003 0.000 0.252 11 G HA3 -0.363 3.596 3.960 -0.003 0.000 0.252 11 G C 0.663 175.034 174.900 -0.882 0.000 0.994 11 G CA 0.454 45.378 45.100 -0.293 0.000 0.698 11 G HN 0.464 nan 8.290 nan 0.000 0.521 12 A N -1.172 121.383 122.820 -0.443 0.000 2.348 12 A HA 0.682 5.001 4.320 -0.003 0.000 0.224 12 A C 0.738 178.241 177.584 -0.135 0.000 1.227 12 A CA 1.081 52.877 52.037 -0.402 0.000 0.885 12 A CB 0.712 19.820 19.000 0.180 0.000 0.933 12 A HN 1.026 nan 8.150 nan 0.000 0.506 13 V N 1.626 121.502 119.914 -0.064 0.000 2.483 13 V HA 0.359 4.478 4.120 -0.003 0.000 0.297 13 V C 0.531 176.653 176.094 0.047 0.000 1.027 13 V CA -0.336 61.999 62.300 0.059 0.000 0.855 13 V CB 1.311 33.234 31.823 0.168 0.000 0.995 13 V HN 0.484 nan 8.190 nan 0.000 0.424 14 T N 2.468 117.057 114.554 0.059 0.000 2.766 14 T HA 0.615 4.964 4.350 -0.003 0.000 0.295 14 T C 0.567 175.321 174.700 0.091 0.000 1.024 14 T CA 0.122 62.259 62.100 0.062 0.000 1.018 14 T CB 0.974 69.877 68.868 0.059 0.000 1.002 14 T HN 1.189 nan 8.240 nan 0.000 0.532 15 A N 1.082 123.950 122.820 0.081 0.000 2.507 15 A HA 0.447 4.765 4.320 -0.003 0.000 0.235 15 A C 0.582 178.208 177.584 0.071 0.000 1.070 15 A CA -0.682 51.409 52.037 0.090 0.000 0.768 15 A CB -0.315 18.729 19.000 0.074 0.000 1.011 15 A HN 0.890 nan 8.150 nan 0.000 0.502 16 V N 3.205 123.155 119.914 0.061 0.000 2.599 16 V HA 0.043 4.162 4.120 -0.003 0.000 0.300 16 V C 0.781 176.876 176.094 0.001 0.000 1.034 16 V CA 0.558 62.850 62.300 -0.013 0.000 1.115 16 V CB 0.080 31.875 31.823 -0.046 0.000 0.934 16 V HN 0.920 nan 8.190 nan 0.000 0.485 17 K N 2.919 123.302 120.400 -0.028 0.000 2.267 17 K HA 0.529 4.847 4.320 -0.003 0.000 0.236 17 K C -0.820 175.678 176.600 -0.171 0.000 1.030 17 K CA -0.879 55.384 56.287 -0.041 0.000 0.930 17 K CB 0.898 33.458 32.500 0.100 0.000 1.182 17 K HN 0.619 nan 8.250 nan 0.000 0.474 18 D N 1.154 121.416 120.400 -0.230 0.000 2.473 18 D HA 0.028 4.666 4.640 -0.003 0.000 0.253 18 D C 0.310 176.361 176.300 -0.415 0.000 1.233 18 D CA -0.306 53.555 54.000 -0.232 0.000 0.908 18 D CB 1.214 41.983 40.800 -0.050 0.000 1.170 18 D HN 0.548 nan 8.370 nan 0.000 0.558 19 Q N 2.818 122.224 119.800 -0.656 0.000 2.436 19 Q HA 0.179 4.517 4.340 -0.003 0.000 0.209 19 Q C 1.129 177.149 176.000 0.034 0.000 0.965 19 Q CA 0.546 55.990 55.803 -0.599 0.000 0.910 19 Q CB 0.053 28.404 28.738 -0.645 0.000 0.980 19 Q HN 0.521 nan 8.270 nan 0.000 0.491 20 G N 1.420 110.210 108.800 -0.017 0.000 2.569 20 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.259 20 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.259 20 G C -0.506 174.378 174.900 -0.026 0.000 1.263 20 G CA 0.040 45.154 45.100 0.023 0.000 0.928 20 G HN 0.340 nan 8.290 nan 0.000 0.572 21 Q N 0.094 119.885 119.800 -0.016 0.000 3.207 21 Q HA 0.459 4.798 4.340 -0.003 0.000 0.335 21 Q C -0.055 175.936 176.000 -0.014 0.000 1.374 21 Q CA 0.350 56.127 55.803 -0.044 0.000 1.023 21 Q CB -0.112 28.599 28.738 -0.045 0.000 1.576 21 Q HN 0.944 nan 8.270 nan 0.000 0.515 22 c N -1.175 117.432 118.600 0.012 0.000 2.811 22 c HA 0.615 5.183 4.570 -0.003 0.000 0.352 22 c C 1.040 175.176 174.090 0.076 0.000 1.098 22 c CA -0.571 55.794 56.329 0.059 0.000 1.295 22 c CB 1.319 43.900 42.510 0.119 0.000 1.758 22 c HN 0.713 nan 8.230 nan 0.000 0.488 23 G N 3.508 112.366 108.800 0.096 0.000 3.392 23 G HA2 0.230 4.189 3.960 -0.003 0.000 0.247 23 G HA3 0.230 4.189 3.960 -0.003 0.000 0.247 23 G C 0.875 175.932 174.900 0.261 0.000 1.161 23 G CA 0.546 45.733 45.100 0.145 0.000 1.739 23 G HN 1.276 nan 8.290 nan 0.000 0.619 24 S N -1.090 114.716 115.700 0.178 0.000 2.660 24 S HA -0.063 4.406 4.470 -0.003 0.000 0.227 24 S C 2.271 176.803 174.600 -0.115 0.000 0.948 24 S CA 0.216 58.399 58.200 -0.029 0.000 0.948 24 S CB -0.944 62.312 63.200 0.093 0.000 0.779 24 S HN 0.718 nan 8.310 nan 0.000 0.487 25 C N 1.458 120.834 119.300 0.126 0.000 2.391 25 C HA -0.132 4.326 4.460 -0.003 0.000 0.276 25 C C 2.720 177.725 174.990 0.026 0.000 1.217 25 C CA 0.732 59.849 59.018 0.166 0.000 1.766 25 C CB -2.110 25.854 27.740 0.374 0.000 2.046 25 C HN 0.886 nan 8.230 nan 0.000 0.475 26 W N 2.549 123.861 121.300 0.020 0.000 2.342 26 W HA -0.008 4.653 4.660 0.002 0.000 0.297 26 W C 2.214 178.652 176.519 -0.135 0.000 1.213 26 W CA 1.509 58.799 57.345 -0.092 0.000 1.251 26 W CB -1.569 27.821 29.460 -0.116 0.000 1.136 26 W HN 0.511 nan 8.180 nan 0.000 0.526 27 A N 0.668 122.860 122.820 -1.046 0.000 1.929 27 A HA -0.023 4.296 4.320 -0.003 0.000 0.216 27 A C 1.873 179.067 177.584 -0.650 0.000 1.176 27 A CA 1.200 52.622 52.037 -1.025 0.000 0.628 27 A CB -1.326 16.785 19.000 -1.483 0.000 0.816 27 A HN 0.178 nan 8.150 nan 0.000 0.444 28 F N 0.145 119.831 119.950 -0.441 0.000 2.134 28 F HA -0.140 4.385 4.527 -0.003 0.000 0.299 28 F C 2.957 178.627 175.800 -0.216 0.000 1.097 28 F CA 1.549 59.367 58.000 -0.304 0.000 1.264 28 F CB -0.480 38.353 39.000 -0.278 0.000 1.001 28 F HN 0.260 nan 8.300 nan 0.000 0.479 29 S N -0.089 115.576 115.700 -0.058 0.000 2.353 29 S HA -0.218 4.250 4.470 -0.003 0.000 0.222 29 S C 2.312 176.884 174.600 -0.048 0.000 1.035 29 S CA 1.356 59.515 58.200 -0.067 0.000 1.025 29 S CB -0.606 62.537 63.200 -0.095 0.000 0.902 29 S HN 0.304 nan 8.310 nan 0.000 0.440 30 A N 1.645 124.384 122.820 -0.135 0.000 1.873 30 A HA 0.054 4.372 4.320 -0.003 0.000 0.215 30 A C 2.137 179.740 177.584 0.032 0.000 1.186 30 A CA 1.384 53.340 52.037 -0.136 0.000 0.616 30 A CB -0.666 18.076 19.000 -0.430 0.000 0.823 30 A HN 0.563 nan 8.150 nan 0.000 0.442 31 I N 0.096 120.597 120.570 -0.114 0.000 2.315 31 I HA -0.158 4.010 4.170 -0.003 0.000 0.248 31 I C 2.671 178.771 176.117 -0.028 0.000 1.117 31 I CA 1.432 62.671 61.300 -0.101 0.000 1.404 31 I CB -1.926 35.912 38.000 -0.269 0.000 1.071 31 I HN 0.359 nan 8.210 nan 0.000 0.419 32 G N 1.372 110.157 108.800 -0.025 0.000 2.440 32 G HA2 -0.335 3.624 3.960 -0.003 0.000 0.218 32 G HA3 -0.335 3.624 3.960 -0.003 0.000 0.218 32 G C 1.514 176.461 174.900 0.078 0.000 1.154 32 G CA 0.898 46.016 45.100 0.031 0.000 0.767 32 G HN 0.446 nan 8.290 nan 0.000 0.552 33 N N 0.586 119.352 118.700 0.111 0.000 2.069 33 N HA -0.135 4.603 4.740 -0.003 0.000 0.191 33 N C 2.267 177.861 175.510 0.141 0.000 1.031 33 N CA 1.845 54.984 53.050 0.147 0.000 0.852 33 N CB -0.218 38.410 38.487 0.236 0.000 1.018 33 N HN 0.204 nan 8.380 nan 0.000 0.423 34 V N 1.530 121.541 119.914 0.162 0.000 2.343 34 V HA -0.164 3.955 4.120 -0.003 0.000 0.247 34 V C 2.228 178.421 176.094 0.166 0.000 1.051 34 V CA 1.634 64.021 62.300 0.144 0.000 1.036 34 V CB -0.631 31.263 31.823 0.119 0.000 0.654 34 V HN 0.331 nan 8.190 nan 0.000 0.451 35 E N -0.522 119.757 120.200 0.131 0.000 2.058 35 E HA -0.252 4.096 4.350 -0.003 0.000 0.194 35 E C 2.273 179.017 176.600 0.239 0.000 0.997 35 E CA 1.955 58.459 56.400 0.173 0.000 0.801 35 E CB -0.321 29.443 29.700 0.106 0.000 0.746 35 E HN 0.630 nan 8.360 nan 0.000 0.450 36 C N 0.930 120.329 119.300 0.165 0.000 2.466 36 C HA -0.067 4.392 4.460 -0.003 0.000 0.278 36 C C 2.574 177.655 174.990 0.151 0.000 1.288 36 C CA 0.213 59.315 59.018 0.139 0.000 1.722 36 C CB -0.622 27.147 27.740 0.047 0.000 2.017 36 C HN 0.438 nan 8.230 nan 0.000 0.488 37 Q N -0.367 119.513 119.800 0.134 0.000 2.124 37 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 37 Q C 2.082 178.197 176.000 0.191 0.000 0.977 37 Q CA 1.381 57.251 55.803 0.112 0.000 0.850 37 Q CB -0.614 28.188 28.738 0.107 0.000 0.901 37 Q HN 0.888 nan 8.270 nan 0.000 0.429 38 W N 0.539 121.894 121.300 0.092 0.000 2.354 38 W HA -0.262 4.397 4.660 -0.003 0.000 0.315 38 W C 1.970 178.620 176.519 0.217 0.000 1.206 38 W CA 1.222 58.646 57.345 0.132 0.000 1.290 38 W CB -0.546 28.964 29.460 0.082 0.000 1.152 38 W HN 0.151 nan 8.180 nan 0.000 0.489 39 F N 1.530 121.537 119.950 0.094 0.000 2.095 39 F HA -0.254 4.272 4.527 -0.003 0.000 0.298 39 F C 2.210 177.947 175.800 -0.105 0.000 1.104 39 F CA 2.216 60.206 58.000 -0.017 0.000 1.232 39 F CB -0.830 38.210 39.000 0.066 0.000 0.987 39 F HN -0.253 nan 8.300 nan 0.000 0.475 40 L N 0.021 121.185 121.223 -0.098 0.000 2.456 40 L HA -0.081 4.258 4.340 -0.003 0.000 0.224 40 L C 2.399 179.095 176.870 -0.291 0.000 1.148 40 L CA 0.686 55.386 54.840 -0.235 0.000 0.825 40 L CB -0.869 41.097 42.059 -0.155 0.000 0.937 40 L HN 0.293 nan 8.230 nan 0.000 0.450 41 A N -0.286 122.363 122.820 -0.286 0.000 2.238 41 A HA 0.316 4.634 4.320 -0.003 0.000 0.208 41 A C 1.519 178.761 177.584 -0.571 0.000 1.177 41 A CA 0.721 52.564 52.037 -0.323 0.000 0.804 41 A CB -0.259 18.623 19.000 -0.196 0.000 0.823 41 A HN 0.474 nan 8.150 nan 0.000 0.482 42 G N -0.582 107.811 108.800 -0.679 0.000 2.226 42 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.176 42 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.176 42 G C -0.348 174.009 174.900 -0.905 0.000 1.042 42 G CA -0.048 44.613 45.100 -0.733 0.000 0.732 42 G HN 0.652 nan 8.290 nan 0.000 0.494 43 H N -0.840 117.897 119.070 -0.555 0.000 2.747 43 H HA 0.456 5.010 4.556 -0.002 0.000 0.371 43 H C -2.558 172.704 175.328 -0.111 0.000 1.161 43 H CA -1.834 53.963 56.048 -0.419 0.000 1.167 43 H CB 2.027 31.238 29.762 -0.918 0.000 1.732 43 H HN 0.047 nan 8.280 nan 0.000 0.544 44 P HA -0.050 nan 4.420 nan 0.000 0.268 44 P C -0.010 177.540 177.300 0.416 0.000 1.205 44 P CA -0.439 62.841 63.100 0.300 0.000 0.771 44 P CB 0.569 32.408 31.700 0.231 0.000 0.858 45 L N 4.018 125.506 121.223 0.442 0.000 2.513 45 L HA 0.158 4.496 4.340 -0.003 0.000 0.272 45 L C -0.231 176.789 176.870 0.250 0.000 1.187 45 L CA 1.603 56.636 54.840 0.321 0.000 0.895 45 L CB -0.354 41.729 42.059 0.040 0.000 1.147 45 L HN 0.347 nan 8.230 nan 0.000 0.483 46 T N 4.629 119.343 114.554 0.267 0.000 2.928 46 T HA 0.359 4.708 4.350 -0.003 0.000 0.296 46 T C -0.478 174.291 174.700 0.114 0.000 1.000 46 T CA -0.774 61.439 62.100 0.188 0.000 0.989 46 T CB 0.891 69.885 68.868 0.210 0.000 1.005 46 T HN 0.491 nan 8.240 nan 0.000 0.442 47 N N 3.077 121.823 118.700 0.077 0.000 2.475 47 N HA 0.337 5.076 4.740 -0.003 0.000 0.267 47 N C -0.494 175.024 175.510 0.013 0.000 1.169 47 N CA 0.046 53.123 53.050 0.044 0.000 0.947 47 N CB 0.579 39.093 38.487 0.045 0.000 1.061 47 N HN 0.509 nan 8.380 nan 0.000 0.466 48 L N 0.575 121.783 121.223 -0.025 0.000 2.304 48 L HA 0.674 5.013 4.340 -0.003 0.000 0.268 48 L C 0.372 177.178 176.870 -0.107 0.000 1.010 48 L CA -1.285 53.517 54.840 -0.064 0.000 0.813 48 L CB 1.331 43.334 42.059 -0.093 0.000 1.315 48 L HN 0.387 nan 8.230 nan 0.000 0.445 49 A N 0.290 123.037 122.820 -0.120 0.000 2.444 49 A HA 0.364 4.683 4.320 -0.003 0.000 0.332 49 A C 0.502 177.885 177.584 -0.335 0.000 1.430 49 A CA -0.417 51.515 52.037 -0.175 0.000 0.975 49 A CB 0.305 19.250 19.000 -0.092 0.000 1.147 49 A HN 0.847 nan 8.150 nan 0.000 0.524 50 E N 0.880 120.801 120.200 -0.465 0.000 2.171 50 E HA -0.254 4.095 4.350 -0.003 0.000 0.197 50 E C 1.816 178.129 176.600 -0.479 0.000 0.997 50 E CA 1.736 57.739 56.400 -0.662 0.000 0.810 50 E CB -0.019 28.932 29.700 -1.248 0.000 0.738 50 E HN 0.809 nan 8.360 nan 0.000 0.467 51 Q N -0.060 119.530 119.800 -0.350 0.000 2.226 51 Q HA -0.117 4.221 4.340 -0.003 0.000 0.204 51 Q C 1.964 177.501 176.000 -0.770 0.000 0.975 51 Q CA 1.413 56.965 55.803 -0.419 0.000 0.866 51 Q CB -0.183 28.362 28.738 -0.321 0.000 0.915 51 Q HN 0.430 nan 8.270 nan 0.000 0.440 52 M N -0.982 118.057 119.600 -0.935 0.000 2.086 52 M HA -0.193 4.286 4.480 -0.003 0.000 0.261 52 M C 1.513 177.537 176.300 -0.461 0.000 1.067 52 M CA 1.520 56.379 55.300 -0.734 0.000 1.116 52 M CB -0.067 32.364 32.600 -0.281 0.000 1.348 52 M HN 0.341 nan 8.290 nan 0.000 0.407 53 L N -0.474 120.484 121.223 -0.442 0.000 2.027 53 L HA -0.187 4.151 4.340 -0.003 0.000 0.206 53 L C 2.426 179.113 176.870 -0.304 0.000 1.074 53 L CA 0.960 55.542 54.840 -0.431 0.000 0.745 53 L CB -0.828 40.992 42.059 -0.398 0.000 0.898 53 L HN 0.181 nan 8.230 nan 0.000 0.433 54 V N -0.850 118.872 119.914 -0.320 0.000 2.287 54 V HA -0.290 3.829 4.120 -0.003 0.000 0.248 54 V C 2.519 178.562 176.094 -0.084 0.000 1.053 54 V CA 2.212 64.432 62.300 -0.132 0.000 1.027 54 V CB -0.408 31.331 31.823 -0.139 0.000 0.646 54 V HN 0.371 nan 8.190 nan 0.000 0.447 55 S N -1.767 113.842 115.700 -0.152 0.000 2.425 55 S HA -0.106 4.362 4.470 -0.003 0.000 0.225 55 S C 1.767 176.317 174.600 -0.084 0.000 1.024 55 S CA 1.431 59.588 58.200 -0.070 0.000 0.951 55 S CB -0.118 63.094 63.200 0.020 0.000 0.796 55 S HN 0.669 nan 8.310 nan 0.000 0.498 56 c N 0.740 119.213 118.600 -0.211 0.000 2.820 56 c HA 0.238 4.807 4.570 -0.003 0.000 0.323 56 c C 0.841 174.572 174.090 -0.599 0.000 1.279 56 c CA -0.921 55.278 56.329 -0.216 0.000 1.790 56 c CB -0.635 41.875 42.510 0.001 0.000 2.328 56 c HN 0.478 nan 8.230 nan 0.000 0.579 57 D N 1.783 121.557 120.400 -1.044 0.000 2.383 57 D HA 0.054 4.693 4.640 -0.003 0.000 0.245 57 D C 0.970 176.979 176.300 -0.485 0.000 1.263 57 D CA 0.403 53.621 54.000 -1.302 0.000 0.936 57 D CB 0.389 40.575 40.800 -1.023 0.000 1.053 57 D HN 0.166 nan 8.370 nan 0.000 0.507 58 K N 2.296 122.540 120.400 -0.260 0.000 2.404 58 K HA 0.050 4.369 4.320 -0.003 0.000 0.194 58 K C 1.396 177.944 176.600 -0.087 0.000 1.023 58 K CA 0.124 56.349 56.287 -0.104 0.000 1.094 58 K CB 0.191 32.686 32.500 -0.009 0.000 0.841 58 K HN 0.360 nan 8.250 nan 0.000 0.523 59 T N 1.158 115.657 114.554 -0.092 0.000 2.770 59 T HA -0.043 4.306 4.350 -0.003 0.000 0.263 59 T C 0.695 175.277 174.700 -0.197 0.000 1.039 59 T CA 0.933 62.980 62.100 -0.088 0.000 1.142 59 T CB 0.081 68.934 68.868 -0.025 0.000 0.868 59 T HN 0.212 nan 8.240 nan 0.000 0.435 60 D N 0.977 121.186 120.400 -0.319 0.000 2.398 60 D HA 0.266 4.904 4.640 -0.003 0.000 0.247 60 D C 0.125 176.203 176.300 -0.371 0.000 1.227 60 D CA 0.053 53.728 54.000 -0.542 0.000 0.980 60 D CB 0.885 41.025 40.800 -1.101 0.000 1.106 60 D HN 0.037 nan 8.370 nan 0.000 0.493 61 S N -0.409 115.054 115.700 -0.395 0.000 2.624 61 S HA 0.391 4.860 4.470 -0.003 0.000 0.246 61 S C 0.903 175.505 174.600 0.004 0.000 1.072 61 S CA -0.068 58.033 58.200 -0.165 0.000 1.045 61 S CB 0.476 63.581 63.200 -0.158 0.000 0.851 61 S HN 0.741 nan 8.310 nan 0.000 0.480 62 G N 1.485 110.394 108.800 0.182 0.000 2.622 62 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.307 62 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.307 62 G C 1.019 176.134 174.900 0.358 0.000 1.226 62 G CA 0.499 45.788 45.100 0.314 0.000 0.997 62 G HN 0.536 nan 8.290 nan 0.000 0.551 63 c N 1.164 119.873 118.600 0.183 0.000 2.491 63 c HA 0.360 4.929 4.570 -0.003 0.000 0.277 63 c C 2.847 177.016 174.090 0.132 0.000 1.455 63 c CA 1.260 57.682 56.329 0.156 0.000 1.758 63 c CB -1.126 41.429 42.510 0.076 0.000 1.745 63 c HN 0.575 nan 8.230 nan 0.000 0.558 64 S N -0.088 115.673 115.700 0.103 0.000 2.575 64 S HA 0.438 4.907 4.470 -0.003 0.000 0.215 64 S C 0.845 175.457 174.600 0.019 0.000 0.966 64 S CA 0.774 58.999 58.200 0.042 0.000 0.911 64 S CB 0.045 63.244 63.200 -0.002 0.000 0.780 64 S HN 0.887 nan 8.310 nan 0.000 0.514 65 G N -0.473 108.374 108.800 0.078 0.000 2.440 65 G HA2 0.414 4.372 3.960 -0.003 0.000 0.684 65 G HA3 0.414 4.372 3.960 -0.003 0.000 0.684 65 G C -0.497 174.015 174.900 -0.645 0.000 1.309 65 G CA -0.574 44.486 45.100 -0.066 0.000 0.931 65 G HN 0.739 nan 8.290 nan 0.000 0.612 66 G N -1.417 106.796 108.800 -0.979 0.000 2.441 66 G HA2 0.692 4.650 3.960 -0.003 0.000 0.294 66 G HA3 0.692 4.650 3.960 -0.003 0.000 0.294 66 G C -1.544 172.931 174.900 -0.709 0.000 1.393 66 G CA -0.517 43.733 45.100 -1.417 0.000 0.796 66 G HN 1.251 nan 8.290 nan 0.000 0.494 67 L N 0.650 121.544 121.223 -0.548 0.000 2.362 67 L HA 0.369 4.707 4.340 -0.003 0.000 0.275 67 L C 1.159 177.913 176.870 -0.193 0.000 0.998 67 L CA -0.972 53.718 54.840 -0.250 0.000 0.820 67 L CB 2.102 44.036 42.059 -0.209 0.000 1.270 67 L HN 0.575 nan 8.230 nan 0.000 0.415 68 M N 1.237 120.742 119.600 -0.159 0.000 2.149 68 M HA -0.141 4.338 4.480 -0.003 0.000 0.261 68 M C 1.726 177.644 176.300 -0.637 0.000 1.064 68 M CA 1.696 56.765 55.300 -0.384 0.000 1.102 68 M CB -0.487 31.913 32.600 -0.333 0.000 1.369 68 M HN 0.558 nan 8.290 nan 0.000 0.408 69 N N 0.206 118.719 118.700 -0.311 0.000 2.188 69 N HA -0.103 4.635 4.740 -0.003 0.000 0.184 69 N C 1.350 176.703 175.510 -0.261 0.000 1.018 69 N CA 1.019 53.914 53.050 -0.259 0.000 0.858 69 N CB -0.593 37.860 38.487 -0.056 0.000 0.989 69 N HN 0.393 nan 8.380 nan 0.000 0.426 70 N N 1.248 119.835 118.700 -0.188 0.000 2.166 70 N HA -0.051 4.687 4.740 -0.003 0.000 0.186 70 N C 1.663 177.138 175.510 -0.059 0.000 1.019 70 N CA 1.052 54.035 53.050 -0.112 0.000 0.856 70 N CB -0.402 37.989 38.487 -0.161 0.000 0.993 70 N HN 0.224 nan 8.380 nan 0.000 0.426 71 A N 0.725 123.464 122.820 -0.134 0.000 1.877 71 A HA -0.100 4.219 4.320 -0.003 0.000 0.216 71 A C 1.892 179.504 177.584 0.046 0.000 1.186 71 A CA 1.088 53.115 52.037 -0.016 0.000 0.620 71 A CB -0.874 18.080 19.000 -0.077 0.000 0.822 71 A HN 0.150 nan 8.150 nan 0.000 0.443 72 F N 0.084 120.008 119.950 -0.043 0.000 2.134 72 F HA -0.112 4.413 4.527 -0.004 0.000 0.299 72 F C 2.314 178.101 175.800 -0.021 0.000 1.097 72 F CA 1.228 59.175 58.000 -0.089 0.000 1.264 72 F CB -0.881 37.923 39.000 -0.326 0.000 1.001 72 F HN 0.460 nan 8.300 nan 0.000 0.479 73 E N -0.742 119.528 120.200 0.118 0.000 2.051 73 E HA -0.280 4.068 4.350 -0.003 0.000 0.192 73 E C 2.244 178.921 176.600 0.128 0.000 0.991 73 E CA 1.479 57.970 56.400 0.153 0.000 0.799 73 E CB -0.527 29.250 29.700 0.128 0.000 0.748 73 E HN 0.461 nan 8.360 nan 0.000 0.449 74 W N 1.313 122.620 121.300 0.012 0.000 2.335 74 W HA -0.207 4.450 4.660 -0.005 0.000 0.311 74 W C 1.865 178.394 176.519 0.016 0.000 1.213 74 W CA 2.011 59.362 57.345 0.009 0.000 1.274 74 W CB -0.314 29.145 29.460 -0.001 0.000 1.148 74 W HN 0.075 nan 8.180 nan 0.000 0.498 75 I N -0.229 120.404 120.570 0.104 0.000 2.163 75 I HA -0.364 3.804 4.170 -0.003 0.000 0.243 75 I C 2.156 178.132 176.117 -0.235 0.000 1.085 75 I CA 1.699 62.939 61.300 -0.101 0.000 1.347 75 I CB -1.008 37.063 38.000 0.118 0.000 1.044 75 I HN -0.135 nan 8.210 nan 0.000 0.408 76 V N 0.019 119.878 119.914 -0.091 0.000 2.323 76 V HA -0.234 3.884 4.120 -0.003 0.000 0.244 76 V C 2.230 178.246 176.094 -0.131 0.000 1.041 76 V CA 1.729 63.984 62.300 -0.075 0.000 1.025 76 V CB -0.615 31.222 31.823 0.024 0.000 0.656 76 V HN 0.462 nan 8.190 nan 0.000 0.451 77 Q N -0.905 118.808 119.800 -0.146 0.000 2.302 77 Q HA -0.020 4.318 4.340 -0.003 0.000 0.202 77 Q C 1.885 177.751 176.000 -0.224 0.000 0.936 77 Q CA 0.740 56.463 55.803 -0.134 0.000 0.886 77 Q CB 0.204 28.901 28.738 -0.067 0.000 0.986 77 Q HN 0.580 nan 8.270 nan 0.000 0.487 78 E N -0.113 119.822 120.200 -0.443 0.000 2.434 78 E HA 0.042 4.391 4.350 -0.003 0.000 0.207 78 E C 0.422 176.652 176.600 -0.616 0.000 0.929 78 E CA 0.340 56.409 56.400 -0.552 0.000 1.001 78 E CB 0.289 29.533 29.700 -0.761 0.000 1.016 78 E HN 0.089 nan 8.360 nan 0.000 0.502 79 N N 1.256 119.514 118.700 -0.736 0.000 2.338 79 N HA 0.067 4.805 4.740 -0.003 0.000 0.251 79 N C -0.500 174.828 175.510 -0.303 0.000 1.199 79 N CA -0.055 52.665 53.050 -0.551 0.000 0.879 79 N CB -0.007 38.010 38.487 -0.783 0.000 1.159 79 N HN -0.058 nan 8.380 nan 0.000 0.514 80 N N 0.241 118.803 118.700 -0.230 0.000 2.693 80 N HA -0.216 4.522 4.740 -0.003 0.000 0.249 80 N C 0.745 176.178 175.510 -0.128 0.000 1.119 80 N CA 1.236 54.203 53.050 -0.139 0.000 0.717 80 N CB -1.306 37.125 38.487 -0.094 0.000 1.071 80 N HN 0.575 nan 8.380 nan 0.000 0.555 81 G N -1.692 107.015 108.800 -0.154 0.000 2.179 81 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.260 81 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.260 81 G C 0.240 175.046 174.900 -0.156 0.000 0.977 81 G CA 0.960 45.992 45.100 -0.115 0.000 0.641 81 G HN 1.109 nan 8.290 nan 0.000 0.533 82 A N -0.285 122.400 122.820 -0.225 0.000 2.363 82 A HA 0.725 5.043 4.320 -0.003 0.000 0.270 82 A C 0.104 177.443 177.584 -0.408 0.000 1.121 82 A CA 0.239 52.087 52.037 -0.316 0.000 0.800 82 A CB 1.337 20.128 19.000 -0.348 0.000 1.052 82 A HN 1.176 nan 8.150 nan 0.000 0.493 83 V N 3.538 123.202 119.914 -0.416 0.000 2.483 83 V HA 0.289 4.407 4.120 -0.003 0.000 0.297 83 V C -0.998 174.890 176.094 -0.344 0.000 1.027 83 V CA -0.545 61.537 62.300 -0.363 0.000 0.855 83 V CB 0.786 32.472 31.823 -0.227 0.000 0.995 83 V HN 0.779 nan 8.190 nan 0.000 0.424 84 Y N 1.999 122.269 120.300 -0.051 0.000 2.314 84 Y HA 0.389 4.937 4.550 -0.003 0.000 0.334 84 Y C 1.506 177.376 175.900 -0.050 0.000 1.266 84 Y CA -0.547 57.541 58.100 -0.019 0.000 1.391 84 Y CB 0.477 38.973 38.460 0.059 0.000 1.306 84 Y HN 0.759 nan 8.280 nan 0.000 0.558 85 T N -2.232 112.426 114.554 0.173 0.000 2.918 85 T HA 0.078 4.426 4.350 -0.003 0.000 0.302 85 T C 1.064 175.826 174.700 0.104 0.000 1.045 85 T CA -0.488 61.662 62.100 0.084 0.000 1.114 85 T CB 0.919 69.835 68.868 0.080 0.000 0.965 85 T HN 0.837 nan 8.240 nan 0.000 0.540 86 E N 0.999 121.234 120.200 0.058 0.000 2.085 86 E HA -0.222 4.126 4.350 -0.003 0.000 0.194 86 E C 1.250 177.910 176.600 0.100 0.000 0.994 86 E CA 1.556 57.994 56.400 0.064 0.000 0.801 86 E CB -0.094 29.627 29.700 0.035 0.000 0.743 86 E HN 0.738 nan 8.360 nan 0.000 0.453 87 D N -0.204 120.249 120.400 0.089 0.000 2.149 87 D HA -0.157 4.481 4.640 -0.003 0.000 0.198 87 D C 2.029 178.389 176.300 0.100 0.000 0.990 87 D CA 1.658 55.710 54.000 0.087 0.000 0.839 87 D CB -0.313 40.530 40.800 0.072 0.000 0.948 87 D HN 0.240 nan 8.370 nan 0.000 0.460 88 S N -1.886 113.887 115.700 0.122 0.000 2.548 88 S HA -0.027 4.441 4.470 -0.003 0.000 0.215 88 S C 0.596 175.333 174.600 0.229 0.000 0.976 88 S CA -0.368 57.914 58.200 0.137 0.000 0.908 88 S CB -0.069 63.207 63.200 0.126 0.000 0.781 88 S HN 0.384 nan 8.310 nan 0.000 0.519 89 Y N 2.165 122.495 120.300 0.050 0.000 2.516 89 Y HA 0.376 4.924 4.550 -0.003 0.000 0.329 89 Y C -2.974 172.926 175.900 0.000 0.000 1.095 89 Y CA -2.528 55.547 58.100 -0.043 0.000 1.213 89 Y CB 1.230 39.493 38.460 -0.329 0.000 1.109 89 Y HN 0.196 nan 8.280 nan 0.000 0.630 90 P HA -0.019 nan 4.420 nan 0.000 0.274 90 P C -0.995 176.427 177.300 0.204 0.000 1.237 90 P CA 0.080 63.295 63.100 0.191 0.000 0.793 90 P CB 0.872 32.657 31.700 0.142 0.000 0.977 91 Y N 1.412 121.736 120.300 0.039 0.000 2.465 91 Y HA 0.297 4.845 4.550 -0.003 0.000 0.331 91 Y C 1.061 176.987 175.900 0.045 0.000 1.102 91 Y CA 0.160 58.271 58.100 0.019 0.000 1.358 91 Y CB 0.383 38.876 38.460 0.055 0.000 1.213 91 Y HN 0.482 nan 8.280 nan 0.000 0.525 92 A N 2.800 125.381 122.820 -0.398 0.000 2.287 92 A HA 0.111 4.430 4.320 -0.003 0.000 0.214 92 A C 1.640 178.948 177.584 -0.460 0.000 1.228 92 A CA 0.441 52.297 52.037 -0.302 0.000 0.939 92 A CB -0.039 18.885 19.000 -0.126 0.000 0.992 92 A HN 0.617 nan 8.150 nan 0.000 0.502 93 S N 0.340 115.531 115.700 -0.848 0.000 2.603 93 S HA 0.092 4.560 4.470 -0.003 0.000 0.220 93 S C 1.785 176.157 174.600 -0.380 0.000 0.967 93 S CA 0.471 58.352 58.200 -0.531 0.000 0.920 93 S CB -0.104 62.871 63.200 -0.374 0.000 0.773 93 S HN 0.712 nan 8.310 nan 0.000 0.529 94 G N 1.668 110.217 108.800 -0.419 0.000 2.537 94 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.220 94 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.220 94 G C 1.068 175.957 174.900 -0.019 0.000 1.111 94 G CA 0.582 45.675 45.100 -0.012 0.000 0.748 94 G HN 0.410 nan 8.290 nan 0.000 0.564 95 E N -0.486 119.678 120.200 -0.060 0.000 2.498 95 E HA 0.218 4.567 4.350 -0.003 0.000 0.203 95 E C 1.640 178.217 176.600 -0.039 0.000 1.013 95 E CA 0.482 56.858 56.400 -0.039 0.000 0.927 95 E CB 0.455 30.133 29.700 -0.037 0.000 1.012 95 E HN 0.408 nan 8.360 nan 0.000 0.482 96 G N 1.937 110.711 108.800 -0.044 0.000 2.159 96 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.227 96 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.227 96 G C 0.157 175.038 174.900 -0.032 0.000 0.986 96 G CA 0.205 45.288 45.100 -0.027 0.000 0.651 96 G HN 0.337 nan 8.290 nan 0.000 0.523 97 I N 1.264 121.803 120.570 -0.052 0.000 2.474 97 I HA 0.706 4.874 4.170 -0.003 0.000 0.294 97 I C -0.472 175.606 176.117 -0.064 0.000 1.005 97 I CA -0.832 60.441 61.300 -0.045 0.000 1.113 97 I CB 1.808 39.784 38.000 -0.040 0.000 1.289 97 I HN 0.018 nan 8.210 nan 0.000 0.436 98 S N 7.788 123.462 115.700 -0.044 0.000 2.478 98 S HA 0.560 5.028 4.470 -0.003 0.000 0.312 98 S C -2.438 172.149 174.600 -0.023 0.000 1.094 98 S CA -0.976 57.195 58.200 -0.049 0.000 1.081 98 S CB 1.482 64.662 63.200 -0.032 0.000 1.007 98 S HN 0.479 nan 8.310 nan 0.000 0.475 99 P HA 0.356 nan 4.420 nan 0.000 0.274 99 P C -2.635 174.687 177.300 0.037 0.000 1.237 99 P CA -1.385 61.724 63.100 0.014 0.000 0.793 99 P CB -0.493 31.226 31.700 0.031 0.000 0.977 100 P HA -0.087 nan 4.420 nan 0.000 0.266 100 P C 0.055 177.411 177.300 0.093 0.000 1.193 100 P CA -0.182 62.947 63.100 0.049 0.000 0.770 100 P CB 0.121 31.843 31.700 0.037 0.000 0.836 101 c N 3.672 122.338 118.600 0.110 0.000 2.611 101 c HA 0.220 4.788 4.570 -0.003 0.000 0.416 101 c C 0.536 174.725 174.090 0.165 0.000 1.366 101 c CA 0.464 56.904 56.329 0.185 0.000 1.761 101 c CB -1.524 41.087 42.510 0.169 0.000 2.619 101 c HN 0.720 nan 8.230 nan 0.000 0.606 102 T N 2.303 116.977 114.554 0.200 0.000 2.779 102 T HA 0.447 4.796 4.350 -0.003 0.000 0.280 102 T C 0.692 175.474 174.700 0.137 0.000 0.987 102 T CA -0.003 62.144 62.100 0.079 0.000 0.966 102 T CB 1.454 70.285 68.868 -0.060 0.000 0.933 102 T HN 0.804 nan 8.240 nan 0.000 0.442 103 T N -0.836 113.754 114.554 0.060 0.000 3.057 103 T HA 0.197 4.545 4.350 -0.003 0.000 0.254 103 T C 1.023 175.685 174.700 -0.064 0.000 1.094 103 T CA 0.106 62.260 62.100 0.091 0.000 1.088 103 T CB -0.186 68.743 68.868 0.101 0.000 0.934 103 T HN 0.785 nan 8.240 nan 0.000 0.497 104 S N -0.063 115.497 115.700 -0.234 0.000 2.651 104 S HA 0.620 5.089 4.470 -0.003 0.000 0.291 104 S C 1.141 175.335 174.600 -0.676 0.000 1.141 104 S CA -0.098 57.906 58.200 -0.326 0.000 1.027 104 S CB 1.105 64.180 63.200 -0.209 0.000 1.043 104 S HN 1.146 nan 8.310 nan 0.000 0.530 105 G N 0.976 109.470 108.800 -0.511 0.000 2.136 105 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.242 105 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.242 105 G C -0.077 174.469 174.900 -0.591 0.000 0.989 105 G CA 0.246 45.047 45.100 -0.498 0.000 0.682 105 G HN 0.928 nan 8.290 nan 0.000 0.522 106 H N -0.258 118.602 119.070 -0.350 0.000 2.595 106 H HA 0.721 5.276 4.556 -0.003 0.000 0.346 106 H C -0.199 175.018 175.328 -0.185 0.000 1.181 106 H CA 0.085 55.883 56.048 -0.417 0.000 1.242 106 H CB 1.585 30.715 29.762 -1.053 0.000 1.652 106 H HN 0.099 nan 8.280 nan 0.000 0.548 107 T N 1.559 116.182 114.554 0.114 0.000 2.824 107 T HA 0.227 4.576 4.350 -0.003 0.000 0.282 107 T C 0.057 174.933 174.700 0.292 0.000 0.993 107 T CA -0.672 61.522 62.100 0.156 0.000 0.967 107 T CB 1.455 70.380 68.868 0.095 0.000 0.960 107 T HN 0.196 nan 8.240 nan 0.000 0.441 108 V N 3.587 123.645 119.914 0.240 0.000 2.479 108 V HA 0.302 4.421 4.120 -0.003 0.000 0.281 108 V C 1.462 177.525 176.094 -0.052 0.000 1.031 108 V CA 0.465 62.825 62.300 0.101 0.000 1.038 108 V CB 0.961 32.785 31.823 0.003 0.000 0.981 108 V HN 1.167 nan 8.190 nan 0.000 0.478 109 G N 3.396 112.101 108.800 -0.159 0.000 2.656 109 G HA2 0.522 4.480 3.960 -0.003 0.000 0.211 109 G HA3 0.522 4.480 3.960 -0.003 0.000 0.211 109 G C 0.348 174.748 174.900 -0.833 0.000 1.137 109 G CA 0.765 45.689 45.100 -0.295 0.000 0.802 109 G HN 1.003 nan 8.290 nan 0.000 0.527 110 A N -1.174 121.057 122.820 -0.981 0.000 2.612 110 A HA 0.737 5.055 4.320 -0.003 0.000 0.293 110 A C -1.065 176.015 177.584 -0.840 0.000 1.075 110 A CA -0.374 50.643 52.037 -1.701 0.000 0.680 110 A CB 1.269 19.501 19.000 -1.280 0.000 1.279 110 A HN 0.050 nan 8.150 nan 0.000 0.411 111 T N 1.673 115.857 114.554 -0.617 0.000 2.861 111 T HA 0.638 4.986 4.350 -0.003 0.000 0.287 111 T C -0.247 174.464 174.700 0.018 0.000 1.003 111 T CA -0.160 61.833 62.100 -0.179 0.000 0.977 111 T CB 0.883 69.713 68.868 -0.063 0.000 0.996 111 T HN 0.947 nan 8.240 nan 0.000 0.448 112 I N -0.069 120.503 120.570 0.003 0.000 2.693 112 I HA 0.688 4.857 4.170 -0.003 0.000 0.303 112 I C 0.977 177.115 176.117 0.034 0.000 1.025 112 I CA -0.952 60.379 61.300 0.051 0.000 1.086 112 I CB 2.244 40.268 38.000 0.041 0.000 1.268 112 I HN 0.653 nan 8.210 nan 0.000 0.440 113 T N -0.016 114.563 114.554 0.042 0.000 3.001 113 T HA 0.645 4.993 4.350 -0.003 0.000 0.251 113 T C 0.646 175.362 174.700 0.027 0.000 1.040 113 T CA 0.177 62.294 62.100 0.029 0.000 0.985 113 T CB 0.136 69.022 68.868 0.030 0.000 1.011 113 T HN 1.239 nan 8.240 nan 0.000 0.509 114 G N 0.725 109.547 108.800 0.037 0.000 2.336 114 G HA2 0.467 4.425 3.960 -0.003 0.000 0.286 114 G HA3 0.467 4.425 3.960 -0.003 0.000 0.286 114 G C -1.884 173.051 174.900 0.060 0.000 1.269 114 G CA -0.493 44.641 45.100 0.055 0.000 0.873 114 G HN 0.822 nan 8.290 nan 0.000 0.494 115 H N -1.917 117.105 119.070 -0.079 0.000 3.016 115 H HA 0.737 5.291 4.556 -0.004 0.000 0.362 115 H C -1.204 174.062 175.328 -0.103 0.000 1.233 115 H CA -0.457 55.483 56.048 -0.181 0.000 1.124 115 H CB 1.412 31.017 29.762 -0.261 0.000 1.850 115 H HN 1.374 nan 8.280 nan 0.000 0.549 116 V N -0.651 119.167 119.914 -0.159 0.000 2.628 116 V HA 0.563 4.681 4.120 -0.003 0.000 0.306 116 V C -0.267 175.745 176.094 -0.137 0.000 1.045 116 V CA -0.866 61.320 62.300 -0.191 0.000 0.905 116 V CB 1.786 33.515 31.823 -0.157 0.000 0.997 116 V HN 0.821 nan 8.190 nan 0.000 0.436 117 E N 4.417 124.546 120.200 -0.118 0.000 2.113 117 E HA 0.544 4.892 4.350 -0.003 0.000 0.273 117 E C -0.826 175.687 176.600 -0.145 0.000 0.924 117 E CA -0.473 55.885 56.400 -0.070 0.000 0.764 117 E CB 1.868 31.570 29.700 0.003 0.000 1.104 117 E HN 0.675 nan 8.360 nan 0.000 0.406 118 L N 4.373 125.473 121.223 -0.204 0.000 2.439 118 L HA 0.380 4.719 4.340 -0.003 0.000 0.261 118 L C -1.817 174.989 176.870 -0.106 0.000 1.153 118 L CA -2.062 52.646 54.840 -0.219 0.000 0.808 118 L CB 0.032 41.899 42.059 -0.320 0.000 1.126 118 L HN 0.317 nan 8.230 nan 0.000 0.460 119 P HA 0.033 nan 4.420 nan 0.000 0.271 119 P C -1.136 176.155 177.300 -0.016 0.000 1.233 119 P CA -0.324 62.761 63.100 -0.026 0.000 0.789 119 P CB 0.339 32.039 31.700 0.001 0.000 0.951 120 Q N 0.916 120.714 119.800 -0.004 0.000 3.184 120 Q HA 0.179 4.518 4.340 -0.003 0.000 0.288 120 Q C -0.368 175.648 176.000 0.027 0.000 1.412 120 Q CA 0.364 56.170 55.803 0.005 0.000 0.991 120 Q CB -0.227 28.513 28.738 0.003 0.000 1.688 120 Q HN 0.356 nan 8.270 nan 0.000 0.554 121 D N 0.439 120.865 120.400 0.043 0.000 2.738 121 D HA 0.031 4.670 4.640 -0.003 0.000 0.218 121 D C -0.002 176.366 176.300 0.113 0.000 1.345 121 D CA -0.124 53.916 54.000 0.066 0.000 0.943 121 D CB 1.226 42.057 40.800 0.051 0.000 1.514 121 D HN 0.206 nan 8.370 nan 0.000 0.585 122 E N 1.760 122.054 120.200 0.158 0.000 2.077 122 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 122 E C 1.882 178.607 176.600 0.208 0.000 0.989 122 E CA 1.300 57.880 56.400 0.299 0.000 0.800 122 E CB 0.206 30.107 29.700 0.335 0.000 0.746 122 E HN 0.545 nan 8.360 nan 0.000 0.452 123 A N 1.071 123.933 122.820 0.071 0.000 1.933 123 A HA -0.242 4.077 4.320 -0.003 0.000 0.218 123 A C 2.030 179.644 177.584 0.050 0.000 1.175 123 A CA 1.356 53.391 52.037 -0.003 0.000 0.628 123 A CB -0.328 18.663 19.000 -0.015 0.000 0.814 123 A HN 0.171 nan 8.150 nan 0.000 0.444 124 Q N -0.763 119.091 119.800 0.091 0.000 2.137 124 Q HA 0.001 4.339 4.340 -0.003 0.000 0.198 124 Q C 1.996 178.108 176.000 0.186 0.000 0.960 124 Q CA 1.106 56.981 55.803 0.120 0.000 0.847 124 Q CB -0.214 28.579 28.738 0.092 0.000 0.915 124 Q HN 0.746 nan 8.270 nan 0.000 0.448 125 I N 0.643 121.326 120.570 0.189 0.000 2.163 125 I HA -0.310 3.858 4.170 -0.003 0.000 0.243 125 I C 2.419 178.772 176.117 0.394 0.000 1.085 125 I CA 1.117 62.560 61.300 0.240 0.000 1.347 125 I CB -0.410 37.681 38.000 0.152 0.000 1.044 125 I HN 0.158 nan 8.210 nan 0.000 0.408 126 A N 0.710 123.752 122.820 0.370 0.000 1.877 126 A HA -0.182 4.137 4.320 -0.003 0.000 0.216 126 A C 2.540 180.242 177.584 0.198 0.000 1.186 126 A CA 2.001 54.121 52.037 0.139 0.000 0.620 126 A CB -0.907 17.711 19.000 -0.638 0.000 0.822 126 A HN 0.441 nan 8.150 nan 0.000 0.443 127 A N -1.911 121.008 122.820 0.166 0.000 1.930 127 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 127 A C 1.996 179.740 177.584 0.266 0.000 1.175 127 A CA 1.419 53.569 52.037 0.188 0.000 0.627 127 A CB -0.856 18.222 19.000 0.130 0.000 0.815 127 A HN 0.813 nan 8.150 nan 0.000 0.443 128 W N 0.355 121.737 121.300 0.136 0.000 2.355 128 W HA -0.166 4.494 4.660 -0.001 0.000 0.309 128 W C 1.942 178.574 176.519 0.188 0.000 1.206 128 W CA 1.845 59.268 57.345 0.130 0.000 1.284 128 W CB -0.221 29.295 29.460 0.094 0.000 1.145 128 W HN 0.314 nan 8.180 nan 0.000 0.502 129 L N 0.916 122.509 121.223 0.617 0.000 2.079 129 L HA -0.154 4.185 4.340 -0.003 0.000 0.210 129 L C 2.443 179.664 176.870 0.585 0.000 1.081 129 L CA 2.090 57.281 54.840 0.586 0.000 0.752 129 L CB -0.887 41.581 42.059 0.681 0.000 0.896 129 L HN 0.060 nan 8.230 nan 0.000 0.433 130 A N -0.574 122.548 122.820 0.504 0.000 1.948 130 A HA -0.213 4.105 4.320 -0.003 0.000 0.220 130 A C 2.106 179.904 177.584 0.356 0.000 1.177 130 A CA 2.535 54.818 52.037 0.409 0.000 0.636 130 A CB -0.890 18.293 19.000 0.304 0.000 0.815 130 A HN 0.541 nan 8.150 nan 0.000 0.449 131 V N -4.874 115.153 119.914 0.187 0.000 3.455 131 V HA 0.206 4.325 4.120 -0.003 0.000 0.250 131 V C 1.165 177.201 176.094 -0.097 0.000 1.230 131 V CA 1.002 63.341 62.300 0.064 0.000 1.105 131 V CB -0.295 31.502 31.823 -0.043 0.000 0.850 131 V HN 0.408 nan 8.190 nan 0.000 0.461 132 N N 0.939 119.422 118.700 -0.362 0.000 2.227 132 N HA 0.425 5.164 4.740 -0.003 0.000 0.196 132 N C 0.980 176.154 175.510 -0.560 0.000 1.142 132 N CA 1.176 53.804 53.050 -0.703 0.000 0.887 132 N CB 1.866 39.289 38.487 -1.773 0.000 1.022 132 N HN 0.763 nan 8.380 nan 0.000 0.500 133 G N 1.272 109.792 108.800 -0.467 0.000 2.483 133 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.521 133 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.521 133 G C -3.081 171.659 174.900 -0.266 0.000 1.278 133 G CA -1.094 43.463 45.100 -0.906 0.000 0.965 133 G HN -0.084 nan 8.290 nan 0.000 0.504 134 P HA 0.399 nan 4.420 nan 0.000 0.267 134 P C -0.205 177.192 177.300 0.161 0.000 1.200 134 P CA -0.173 62.967 63.100 0.067 0.000 0.772 134 P CB 0.983 32.718 31.700 0.058 0.000 0.855 135 V N 2.445 122.456 119.914 0.163 0.000 2.531 135 V HA 0.542 4.661 4.120 -0.003 0.000 0.301 135 V C 0.183 176.300 176.094 0.038 0.000 1.034 135 V CA -0.975 61.381 62.300 0.093 0.000 0.865 135 V CB 1.573 33.432 31.823 0.059 0.000 0.995 135 V HN 0.628 nan 8.190 nan 0.000 0.424 136 A N 4.900 127.756 122.820 0.060 0.000 2.440 136 A HA 0.689 5.008 4.320 -0.003 0.000 0.251 136 A C -0.132 177.434 177.584 -0.029 0.000 1.089 136 A CA -0.067 51.998 52.037 0.047 0.000 0.779 136 A CB 0.415 19.510 19.000 0.157 0.000 1.022 136 A HN 1.556 nan 8.150 nan 0.000 0.492 137 V N -0.748 119.118 119.914 -0.080 0.000 2.971 137 V HA 0.882 5.000 4.120 -0.003 0.000 0.309 137 V C 0.039 176.053 176.094 -0.134 0.000 1.130 137 V CA -0.534 61.696 62.300 -0.117 0.000 0.964 137 V CB 1.154 32.872 31.823 -0.175 0.000 1.029 137 V HN 1.644 nan 8.190 nan 0.000 0.427 138 A N 2.973 125.722 122.820 -0.118 0.000 2.327 138 A HA 0.944 5.262 4.320 -0.003 0.000 0.283 138 A C -0.001 177.504 177.584 -0.131 0.000 1.127 138 A CA 0.029 51.991 52.037 -0.124 0.000 0.810 138 A CB 1.087 20.034 19.000 -0.087 0.000 1.066 138 A HN 2.322 nan 8.150 nan 0.000 0.492 139 V N -0.773 119.041 119.914 -0.166 0.000 3.130 139 V HA 0.616 4.735 4.120 -0.003 0.000 0.310 139 V C -0.854 175.128 176.094 -0.187 0.000 1.158 139 V CA -1.022 61.178 62.300 -0.166 0.000 1.029 139 V CB 1.980 33.674 31.823 -0.214 0.000 1.057 139 V HN 0.757 nan 8.190 nan 0.000 0.436 140 D N 1.703 122.005 120.400 -0.162 0.000 2.339 140 D HA 0.607 5.245 4.640 -0.003 0.000 0.241 140 D C 0.523 176.594 176.300 -0.382 0.000 1.183 140 D CA 0.353 54.249 54.000 -0.172 0.000 0.859 140 D CB 1.573 42.333 40.800 -0.067 0.000 1.067 140 D HN 0.994 nan 8.370 nan 0.000 0.484 141 A N 2.929 125.438 122.820 -0.519 0.000 2.465 141 A HA 0.078 4.396 4.320 -0.003 0.000 0.255 141 A C 1.819 179.210 177.584 -0.321 0.000 1.274 141 A CA 0.275 51.716 52.037 -0.993 0.000 0.920 141 A CB -0.186 18.217 19.000 -0.995 0.000 1.033 141 A HN 0.524 nan 8.150 nan 0.000 0.516 142 S N 0.569 116.187 115.700 -0.135 0.000 2.400 142 S HA -0.163 4.305 4.470 -0.003 0.000 0.232 142 S C 1.690 176.363 174.600 0.121 0.000 1.025 142 S CA 1.674 59.875 58.200 0.001 0.000 0.993 142 S CB -0.678 62.522 63.200 0.000 0.000 0.808 142 S HN 0.990 nan 8.310 nan 0.000 0.478 143 S N -1.233 114.590 115.700 0.204 0.000 2.614 143 S HA 0.226 4.694 4.470 -0.003 0.000 0.230 143 S C 0.245 175.169 174.600 0.541 0.000 0.952 143 S CA -0.711 57.678 58.200 0.316 0.000 0.949 143 S CB -0.679 62.683 63.200 0.271 0.000 0.786 143 S HN 0.627 nan 8.310 nan 0.000 0.478 144 W N 1.292 122.750 121.300 0.262 0.000 3.353 144 W HA 0.471 5.130 4.660 -0.001 0.000 0.304 144 W C 1.433 178.305 176.519 0.589 0.000 1.273 144 W CA -1.031 56.578 57.345 0.439 0.000 1.773 144 W CB -0.547 29.200 29.460 0.479 0.000 1.095 144 W HN 0.311 nan 8.180 nan 0.000 0.676 145 M N -0.508 119.428 119.600 0.560 0.000 2.254 145 M HA -0.036 4.442 4.480 -0.003 0.000 0.265 145 M C 1.840 178.368 176.300 0.380 0.000 1.066 145 M CA 1.674 57.224 55.300 0.417 0.000 1.123 145 M CB -1.961 30.764 32.600 0.210 0.000 1.388 145 M HN 0.090 nan 8.290 nan 0.000 0.425 146 T N -3.637 111.104 114.554 0.311 0.000 3.105 146 T HA 0.048 4.397 4.350 -0.003 0.000 0.253 146 T C 0.195 174.972 174.700 0.128 0.000 1.047 146 T CA -0.494 61.718 62.100 0.186 0.000 0.944 146 T CB -0.695 68.246 68.868 0.121 0.000 1.016 146 T HN 0.209 nan 8.240 nan 0.000 0.544 147 Y N 2.976 123.297 120.300 0.034 0.000 2.465 147 Y HA 0.356 4.904 4.550 -0.002 0.000 0.331 147 Y C 1.333 176.968 175.900 -0.442 0.000 1.102 147 Y CA 0.371 58.345 58.100 -0.210 0.000 1.358 147 Y CB 1.084 39.370 38.460 -0.290 0.000 1.213 147 Y HN 0.275 nan 8.280 nan 0.000 0.525 148 T N 1.463 115.480 114.554 -0.893 0.000 3.004 148 T HA 0.610 4.959 4.350 -0.003 0.000 0.266 148 T C 0.437 174.555 174.700 -0.971 0.000 0.986 148 T CA 0.168 61.791 62.100 -0.795 0.000 0.902 148 T CB 0.073 68.702 68.868 -0.399 0.000 1.118 148 T HN 1.081 nan 8.240 nan 0.000 0.522 149 G N -0.984 106.908 108.800 -1.513 0.000 2.352 149 G HA2 0.538 4.496 3.960 -0.003 0.000 0.302 149 G HA3 0.538 4.496 3.960 -0.003 0.000 0.302 149 G C -0.138 174.467 174.900 -0.491 0.000 1.370 149 G CA -0.058 44.492 45.100 -0.918 0.000 0.918 149 G HN 1.543 nan 8.290 nan 0.000 0.610 150 G N -2.357 106.330 108.800 -0.189 0.000 2.710 150 G HA2 0.302 4.260 3.960 -0.003 0.000 0.668 150 G HA3 0.302 4.260 3.960 -0.003 0.000 0.668 150 G C -0.388 174.526 174.900 0.022 0.000 1.320 150 G CA 0.103 45.159 45.100 -0.074 0.000 0.860 150 G HN 1.824 nan 8.290 nan 0.000 0.538 151 V N 1.589 121.491 119.914 -0.021 0.000 2.389 151 V HA 0.458 4.577 4.120 -0.003 0.000 0.264 151 V C 1.198 177.325 176.094 0.055 0.000 1.049 151 V CA 0.196 62.495 62.300 -0.002 0.000 0.932 151 V CB 1.254 33.078 31.823 0.002 0.000 1.011 151 V HN 0.802 nan 8.190 nan 0.000 0.475 152 M N 5.340 124.966 119.600 0.043 0.000 2.227 152 M HA 0.134 4.612 4.480 -0.003 0.000 0.349 152 M C 1.002 177.347 176.300 0.075 0.000 1.443 152 M CA 0.304 55.630 55.300 0.043 0.000 1.110 152 M CB 0.874 33.427 32.600 -0.078 0.000 1.773 152 M HN 0.865 nan 8.290 nan 0.000 0.463 153 T N -1.605 112.999 114.554 0.084 0.000 3.003 153 T HA 0.121 4.470 4.350 -0.003 0.000 0.261 153 T C 0.953 175.709 174.700 0.094 0.000 1.003 153 T CA 0.302 62.456 62.100 0.089 0.000 0.917 153 T CB -0.117 68.796 68.868 0.075 0.000 1.084 153 T HN 0.702 nan 8.240 nan 0.000 0.522 154 S N 0.225 115.984 115.700 0.099 0.000 2.583 154 S HA 0.293 4.761 4.470 -0.003 0.000 0.239 154 S C 0.637 175.315 174.600 0.131 0.000 0.966 154 S CA -0.699 57.563 58.200 0.103 0.000 0.973 154 S CB -1.243 62.013 63.200 0.093 0.000 0.794 154 S HN 0.551 nan 8.310 nan 0.000 0.463 155 c N 2.658 121.351 118.600 0.155 0.000 2.648 155 c HA 0.403 4.971 4.570 -0.003 0.000 0.419 155 c C 0.738 174.927 174.090 0.165 0.000 1.352 155 c CA -0.264 56.191 56.329 0.210 0.000 1.816 155 c CB -0.926 41.749 42.510 0.275 0.000 2.598 155 c HN 0.516 nan 8.230 nan 0.000 0.598 156 V N 7.748 127.757 119.914 0.159 0.000 2.521 156 V HA 0.178 4.296 4.120 -0.003 0.000 0.286 156 V C 0.642 176.788 176.094 0.087 0.000 1.034 156 V CA 0.738 63.101 62.300 0.106 0.000 1.045 156 V CB 1.271 33.149 31.823 0.091 0.000 0.974 156 V HN 1.001 nan 8.190 nan 0.000 0.480 157 S N 4.737 120.478 115.700 0.069 0.000 2.080 157 S HA 0.373 4.841 4.470 -0.003 0.000 0.162 157 S C 0.388 175.008 174.600 0.034 0.000 1.618 157 S CA -0.631 57.602 58.200 0.056 0.000 1.200 157 S CB 0.369 63.612 63.200 0.072 0.000 1.135 157 S HN 0.829 nan 8.310 nan 0.000 0.455 158 E N 1.309 121.520 120.200 0.019 0.000 2.713 158 E HA 0.155 4.504 4.350 -0.003 0.000 0.201 158 E C 0.292 176.890 176.600 -0.003 0.000 0.935 158 E CA 0.307 56.713 56.400 0.011 0.000 1.273 158 E CB 0.431 30.139 29.700 0.014 0.000 1.221 158 E HN 0.526 nan 8.360 nan 0.000 0.547 159 Q N 0.895 120.687 119.800 -0.013 0.000 2.285 159 Q HA 0.387 4.725 4.340 -0.003 0.000 0.269 159 Q C -1.262 174.716 176.000 -0.038 0.000 1.030 159 Q CA -0.371 55.419 55.803 -0.023 0.000 0.788 159 Q CB 1.667 30.393 28.738 -0.021 0.000 1.266 159 Q HN 0.031 nan 8.270 nan 0.000 0.438 160 L N 4.244 125.442 121.223 -0.041 0.000 2.462 160 L HA 0.139 4.478 4.340 -0.003 0.000 0.272 160 L C 0.256 177.097 176.870 -0.049 0.000 1.166 160 L CA 0.400 55.207 54.840 -0.055 0.000 0.880 160 L CB 0.278 42.305 42.059 -0.053 0.000 1.142 160 L HN 0.786 nan 8.230 nan 0.000 0.473 161 D N -0.557 119.813 120.400 -0.051 0.000 2.497 161 D HA 0.092 4.730 4.640 -0.003 0.000 0.256 161 D C -0.056 176.273 176.300 0.048 0.000 1.273 161 D CA -0.162 53.825 54.000 -0.021 0.000 0.812 161 D CB 0.220 40.996 40.800 -0.041 0.000 1.190 161 D HN 0.433 nan 8.370 nan 0.000 0.524 162 H N -0.458 118.530 119.070 -0.136 0.000 3.012 162 H HA 0.682 5.236 4.556 -0.003 0.000 0.367 162 H C -1.091 174.154 175.328 -0.138 0.000 1.211 162 H CA -0.458 55.505 56.048 -0.142 0.000 1.139 162 H CB 2.182 31.774 29.762 -0.283 0.000 1.838 162 H HN 0.052 nan 8.280 nan 0.000 0.550 163 G N 2.131 110.663 108.800 -0.446 0.000 2.544 163 G HA2 0.590 4.548 3.960 -0.003 0.000 0.313 163 G HA3 0.590 4.548 3.960 -0.003 0.000 0.313 163 G C -0.881 173.663 174.900 -0.594 0.000 1.316 163 G CA -0.047 44.827 45.100 -0.378 0.000 0.944 163 G HN 0.745 nan 8.290 nan 0.000 0.489 164 V N 0.142 119.809 119.914 -0.411 0.000 3.087 164 V HA 0.892 5.011 4.120 -0.003 0.000 0.311 164 V C -1.375 174.639 176.094 -0.133 0.000 1.333 164 V CA -1.325 60.789 62.300 -0.310 0.000 1.054 164 V CB 1.684 33.341 31.823 -0.278 0.000 1.123 164 V HN 0.818 nan 8.190 nan 0.000 0.473 165 L N 0.797 121.984 121.223 -0.059 0.000 2.441 165 L HA 0.617 4.955 4.340 -0.003 0.000 0.270 165 L C -0.925 175.994 176.870 0.081 0.000 0.973 165 L CA -0.308 54.542 54.840 0.016 0.000 0.842 165 L CB 1.464 43.549 42.059 0.043 0.000 1.239 165 L HN 0.730 nan 8.230 nan 0.000 0.406 166 L N 5.797 127.059 121.223 0.065 0.000 2.418 166 L HA 0.222 4.560 4.340 -0.003 0.000 0.274 166 L C 1.071 178.109 176.870 0.279 0.000 1.135 166 L CA -0.225 54.699 54.840 0.140 0.000 0.870 166 L CB 1.013 43.067 42.059 -0.007 0.000 1.154 166 L HN 0.685 nan 8.230 nan 0.000 0.462 167 V N -0.350 119.790 119.914 0.376 0.000 3.528 167 V HA 0.671 4.789 4.120 -0.003 0.000 0.294 167 V C 0.548 176.953 176.094 0.518 0.000 1.404 167 V CA 0.443 63.008 62.300 0.441 0.000 1.065 167 V CB 0.109 32.172 31.823 0.401 0.000 0.904 167 V HN 0.866 nan 8.190 nan 0.000 0.435 168 G N -0.032 109.079 108.800 0.518 0.000 2.322 168 G HA2 0.537 4.496 3.960 -0.003 0.000 0.295 168 G HA3 0.537 4.496 3.960 -0.003 0.000 0.295 168 G C -1.619 173.572 174.900 0.485 0.000 1.369 168 G CA -0.083 45.244 45.100 0.378 0.000 0.821 168 G HN 1.191 nan 8.290 nan 0.000 0.536 169 Y N -1.624 118.753 120.300 0.129 0.000 2.713 169 Y HA 0.829 5.378 4.550 -0.002 0.000 0.335 169 Y C -1.417 174.298 175.900 -0.309 0.000 1.222 169 Y CA -1.575 56.463 58.100 -0.104 0.000 1.061 169 Y CB 1.845 40.091 38.460 -0.358 0.000 1.314 169 Y HN 0.725 nan 8.280 nan 0.000 0.453 170 N N 1.063 119.478 118.700 -0.475 0.000 2.533 170 N HA 0.272 5.011 4.740 -0.003 0.000 0.289 170 N C -1.190 174.085 175.510 -0.392 0.000 1.103 170 N CA -0.461 52.254 53.050 -0.559 0.000 0.877 170 N CB 1.497 39.444 38.487 -0.900 0.000 1.419 170 N HN 0.833 nan 8.380 nan 0.000 0.517 171 D N 1.698 122.020 120.400 -0.129 0.000 2.354 171 D HA 0.152 4.790 4.640 -0.003 0.000 0.209 171 D C 1.537 177.771 176.300 -0.111 0.000 1.015 171 D CA 0.502 54.433 54.000 -0.114 0.000 0.867 171 D CB 0.291 41.067 40.800 -0.040 0.000 0.933 171 D HN 0.767 nan 8.370 nan 0.000 0.520 172 G N 0.460 109.189 108.800 -0.118 0.000 2.551 172 G HA2 0.150 4.108 3.960 -0.003 0.000 0.216 172 G HA3 0.150 4.108 3.960 -0.003 0.000 0.216 172 G C 0.827 175.687 174.900 -0.067 0.000 1.137 172 G CA 0.430 45.481 45.100 -0.082 0.000 0.798 172 G HN 0.337 nan 8.290 nan 0.000 0.536 173 A N 0.066 122.832 122.820 -0.090 0.000 2.425 173 A HA 0.604 4.923 4.320 -0.003 0.000 0.242 173 A C 1.964 179.552 177.584 0.007 0.000 1.077 173 A CA 0.542 52.572 52.037 -0.010 0.000 0.781 173 A CB 0.402 19.439 19.000 0.062 0.000 1.020 173 A HN 0.833 nan 8.150 nan 0.000 0.494 174 A N 1.281 124.120 122.820 0.032 0.000 1.917 174 A HA 0.060 4.379 4.320 -0.003 0.000 0.219 174 A C 0.901 178.506 177.584 0.035 0.000 1.182 174 A CA 2.031 54.084 52.037 0.027 0.000 0.633 174 A CB -0.566 18.451 19.000 0.030 0.000 0.819 174 A HN 1.046 nan 8.150 nan 0.000 0.448 175 V N 1.417 121.372 119.914 0.068 0.000 2.304 175 V HA 0.278 4.396 4.120 -0.003 0.000 0.278 175 V C -2.605 173.553 176.094 0.106 0.000 1.018 175 V CA -1.760 60.589 62.300 0.080 0.000 0.814 175 V CB 1.092 32.973 31.823 0.096 0.000 1.021 175 V HN 0.143 nan 8.190 nan 0.000 0.440 176 P HA 0.175 nan 4.420 nan 0.000 0.267 176 P C -1.202 176.084 177.300 -0.023 0.000 1.200 176 P CA 0.356 63.397 63.100 -0.098 0.000 0.772 176 P CB 0.184 31.800 31.700 -0.139 0.000 0.855 177 Y N -1.107 119.154 120.300 -0.066 0.000 2.588 177 Y HA 0.684 5.233 4.550 -0.003 0.000 0.343 177 Y C -1.284 174.592 175.900 -0.040 0.000 1.065 177 Y CA -1.674 56.410 58.100 -0.027 0.000 1.038 177 Y CB 0.585 39.074 38.460 0.048 0.000 1.297 177 Y HN 0.317 nan 8.280 nan 0.000 0.467 178 W N 2.216 123.725 121.300 0.348 0.000 2.375 178 W HA 0.708 5.367 4.660 -0.002 0.000 0.336 178 W C -0.776 175.969 176.519 0.378 0.000 1.160 178 W CA -0.674 56.867 57.345 0.327 0.000 1.266 178 W CB 1.284 30.882 29.460 0.230 0.000 1.195 178 W HN 0.357 nan 8.180 nan 0.000 0.599 179 I N 3.985 124.927 120.570 0.621 0.000 2.339 179 I HA 0.380 4.549 4.170 -0.003 0.000 0.290 179 I C -0.414 175.949 176.117 0.411 0.000 0.994 179 I CA -0.666 60.892 61.300 0.430 0.000 1.191 179 I CB 0.640 38.841 38.000 0.335 0.000 1.343 179 I HN 0.143 nan 8.210 nan 0.000 0.458 180 I N 6.092 126.877 120.570 0.358 0.000 2.498 180 I HA 0.333 4.501 4.170 -0.003 0.000 0.290 180 I C -0.181 176.105 176.117 0.282 0.000 1.032 180 I CA -0.813 60.654 61.300 0.278 0.000 1.073 180 I CB 2.110 40.214 38.000 0.173 0.000 1.251 180 I HN 0.507 nan 8.210 nan 0.000 0.426 181 K N 4.893 125.382 120.400 0.149 0.000 2.258 181 K HA 0.271 4.589 4.320 -0.003 0.000 0.284 181 K C -0.621 175.837 176.600 -0.237 0.000 1.051 181 K CA -0.329 55.802 56.287 -0.260 0.000 0.923 181 K CB 0.822 33.240 32.500 -0.136 0.000 1.046 181 K HN 0.508 nan 8.250 nan 0.000 0.474 182 N N 0.504 119.001 118.700 -0.338 0.000 2.563 182 N HA 0.226 4.965 4.740 -0.003 0.000 0.288 182 N C -0.777 174.495 175.510 -0.396 0.000 1.246 182 N CA -0.522 52.278 53.050 -0.417 0.000 0.946 182 N CB 1.562 39.663 38.487 -0.644 0.000 1.213 182 N HN 0.514 nan 8.380 nan 0.000 0.578 183 S N -0.384 115.022 115.700 -0.491 0.000 2.668 183 S HA 0.302 4.770 4.470 -0.003 0.000 0.244 183 S C -0.762 173.749 174.600 -0.147 0.000 1.140 183 S CA -0.667 57.308 58.200 -0.374 0.000 1.134 183 S CB -0.503 62.386 63.200 -0.519 0.000 0.954 183 S HN 0.519 nan 8.310 nan 0.000 0.490 184 W N 3.285 124.411 121.300 -0.291 0.000 2.145 184 W HA 0.398 5.056 4.660 -0.003 0.000 0.370 184 W C 0.747 177.223 176.519 -0.072 0.000 0.850 184 W CA -0.357 56.833 57.345 -0.259 0.000 2.615 184 W CB -1.254 27.925 29.460 -0.468 0.000 1.376 184 W HN 0.691 nan 8.180 nan 0.000 0.654 185 T N -3.330 111.294 114.554 0.116 0.000 0.541 185 T HA -0.282 4.067 4.350 -0.003 0.000 0.774 185 T C 0.989 175.791 174.700 0.170 0.000 0.992 185 T CA 1.111 63.279 62.100 0.113 0.000 4.077 185 T CB -0.753 68.186 68.868 0.118 0.000 2.303 185 T HN 0.321 nan 8.240 nan 0.000 0.398 186 T N -1.601 113.033 114.554 0.134 0.000 3.118 186 T HA 0.078 4.426 4.350 -0.003 0.000 0.260 186 T C 1.673 176.466 174.700 0.155 0.000 1.139 186 T CA 1.383 63.572 62.100 0.148 0.000 1.085 186 T CB -0.178 68.759 68.868 0.115 0.000 0.934 186 T HN 0.747 nan 8.240 nan 0.000 0.518 187 Q N -0.218 119.679 119.800 0.163 0.000 2.369 187 Q HA 0.201 4.540 4.340 -0.003 0.000 0.206 187 Q C 0.150 176.267 176.000 0.194 0.000 0.963 187 Q CA 0.426 56.315 55.803 0.144 0.000 0.894 187 Q CB -0.109 28.703 28.738 0.124 0.000 0.965 187 Q HN 0.829 nan 8.270 nan 0.000 0.475 188 W N 0.254 121.616 121.300 0.104 0.000 2.438 188 W HA 0.456 5.115 4.660 -0.002 0.000 0.324 188 W C 0.953 177.554 176.519 0.135 0.000 1.119 188 W CA 0.756 58.194 57.345 0.154 0.000 1.221 188 W CB 0.469 30.097 29.460 0.281 0.000 1.253 188 W HN 0.303 nan 8.180 nan 0.000 0.555 189 G N 3.690 112.018 108.800 -0.787 0.000 2.564 189 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.273 189 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.273 189 G C -0.420 174.304 174.900 -0.293 0.000 1.242 189 G CA 0.118 44.773 45.100 -0.742 0.000 0.951 189 G HN 0.683 nan 8.290 nan 0.000 0.564 190 E N 1.868 122.017 120.200 -0.085 0.000 1.932 190 E HA 0.369 4.718 4.350 -0.003 0.000 0.259 190 E C -0.002 176.682 176.600 0.139 0.000 1.099 190 E CA -0.018 56.378 56.400 -0.006 0.000 0.970 190 E CB 0.243 29.951 29.700 0.013 0.000 1.143 190 E HN 0.414 nan 8.360 nan 0.000 0.441 191 E N 1.246 121.508 120.200 0.104 0.000 2.360 191 E HA -0.278 4.071 4.350 -0.003 0.000 0.238 191 E C 0.806 177.565 176.600 0.264 0.000 1.186 191 E CA 1.120 57.622 56.400 0.169 0.000 0.719 191 E CB -1.678 28.118 29.700 0.160 0.000 1.236 191 E HN 1.039 nan 8.360 nan 0.000 0.386 192 G N -1.697 107.252 108.800 0.249 0.000 2.175 192 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.244 192 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.244 192 G C -0.003 174.964 174.900 0.111 0.000 0.982 192 G CA 0.348 45.581 45.100 0.223 0.000 0.641 192 G HN 0.284 nan 8.290 nan 0.000 0.527 193 Y N -0.458 119.977 120.300 0.225 0.000 2.534 193 Y HA 0.793 5.342 4.550 -0.002 0.000 0.329 193 Y C 0.518 176.516 175.900 0.162 0.000 1.154 193 Y CA -0.797 57.414 58.100 0.184 0.000 1.192 193 Y CB 1.696 40.219 38.460 0.106 0.000 1.275 193 Y HN 0.262 nan 8.280 nan 0.000 0.491 194 I N 1.299 121.997 120.570 0.214 0.000 2.686 194 I HA 0.507 4.676 4.170 -0.003 0.000 0.295 194 I C -1.309 174.774 176.117 -0.057 0.000 1.114 194 I CA -0.884 60.344 61.300 -0.119 0.000 1.038 194 I CB 1.482 39.069 38.000 -0.688 0.000 1.238 194 I HN 0.603 nan 8.210 nan 0.000 0.420 195 R N 7.766 128.215 120.500 -0.084 0.000 2.255 195 R HA 0.611 4.949 4.340 -0.003 0.000 0.326 195 R C -0.750 175.519 176.300 -0.051 0.000 0.986 195 R CA -0.596 55.480 56.100 -0.040 0.000 0.847 195 R CB 1.501 31.665 30.300 -0.227 0.000 1.111 195 R HN 0.602 nan 8.270 nan 0.000 0.452 196 I N -0.855 119.784 120.570 0.114 0.000 2.693 196 I HA 0.675 4.843 4.170 -0.003 0.000 0.303 196 I C -0.006 176.272 176.117 0.269 0.000 1.025 196 I CA -1.215 60.171 61.300 0.143 0.000 1.086 196 I CB 2.039 40.144 38.000 0.175 0.000 1.268 196 I HN 0.535 nan 8.210 nan 0.000 0.440 197 A N 4.387 127.332 122.820 0.209 0.000 2.483 197 A HA 0.225 4.544 4.320 -0.003 0.000 0.238 197 A C -0.038 177.672 177.584 0.209 0.000 1.070 197 A CA -0.075 52.077 52.037 0.191 0.000 0.770 197 A CB 0.251 19.332 19.000 0.134 0.000 1.008 197 A HN 0.846 nan 8.150 nan 0.000 0.497 198 K N 0.947 121.387 120.400 0.067 0.000 2.182 198 K HA 0.533 4.852 4.320 -0.003 0.000 0.262 198 K C 0.714 177.290 176.600 -0.040 0.000 0.957 198 K CA 0.263 56.495 56.287 -0.092 0.000 0.842 198 K CB 0.886 33.033 32.500 -0.589 0.000 1.099 198 K HN 1.527 nan 8.250 nan 0.000 0.438 199 G N 1.704 110.530 108.800 0.043 0.000 2.201 199 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.212 199 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.212 199 G C 0.233 175.176 174.900 0.070 0.000 0.994 199 G CA 0.329 45.449 45.100 0.034 0.000 0.644 199 G HN 0.735 nan 8.290 nan 0.000 0.508 200 S N -0.254 115.508 115.700 0.104 0.000 2.749 200 S HA 0.396 4.865 4.470 -0.003 0.000 0.246 200 S C 0.641 175.309 174.600 0.113 0.000 1.023 200 S CA 0.790 59.047 58.200 0.095 0.000 1.012 200 S CB 0.207 63.458 63.200 0.084 0.000 0.942 200 S HN 1.290 nan 8.310 nan 0.000 0.531 201 N N 2.473 121.260 118.700 0.146 0.000 2.727 201 N HA -0.162 4.576 4.740 -0.003 0.000 0.249 201 N C -0.704 174.888 175.510 0.136 0.000 1.048 201 N CA 0.515 53.648 53.050 0.138 0.000 0.714 201 N CB -1.273 37.270 38.487 0.094 0.000 0.959 201 N HN 0.581 nan 8.380 nan 0.000 0.544 202 Q N -0.349 119.558 119.800 0.177 0.000 2.286 202 Q HA 0.073 4.411 4.340 -0.003 0.000 0.290 202 Q C 1.242 177.352 176.000 0.183 0.000 1.049 202 Q CA 0.974 56.886 55.803 0.183 0.000 0.923 202 Q CB 0.098 28.968 28.738 0.220 0.000 1.183 202 Q HN 0.586 nan 8.270 nan 0.000 0.383 203 c N 1.022 119.725 118.600 0.172 0.000 4.326 203 c HA -0.225 4.343 4.570 -0.003 0.000 0.284 203 c C 1.115 175.242 174.090 0.062 0.000 1.419 203 c CA 0.354 56.770 56.329 0.144 0.000 1.920 203 c CB -2.838 39.829 42.510 0.262 0.000 1.306 203 c HN 1.017 nan 8.230 nan 0.000 0.786 204 L N -2.824 118.435 121.223 0.060 0.000 4.040 204 L HA -0.270 4.069 4.340 -0.003 0.000 0.410 204 L C 1.483 178.353 176.870 0.000 0.000 1.187 204 L CA 0.631 55.487 54.840 0.027 0.000 0.956 204 L CB -1.742 40.319 42.059 0.003 0.000 2.022 204 L HN 0.532 nan 8.230 nan 0.000 0.897 205 V N 1.138 121.058 119.914 0.010 0.000 2.568 205 V HA -0.262 3.857 4.120 -0.003 0.000 0.253 205 V C 2.431 178.462 176.094 -0.104 0.000 1.072 205 V CA 2.645 64.902 62.300 -0.072 0.000 1.084 205 V CB -0.250 31.502 31.823 -0.118 0.000 0.676 205 V HN 0.739 nan 8.190 nan 0.000 0.469 206 K N -1.251 119.135 120.400 -0.024 0.000 2.418 206 K HA -0.026 4.293 4.320 -0.003 0.000 0.195 206 K C 1.563 178.146 176.600 -0.028 0.000 1.035 206 K CA 0.847 57.124 56.287 -0.016 0.000 1.003 206 K CB -0.107 32.422 32.500 0.049 0.000 0.793 206 K HN 0.380 nan 8.250 nan 0.000 0.494 207 E N 1.409 121.591 120.200 -0.030 0.000 2.152 207 E HA -0.041 4.307 4.350 -0.003 0.000 0.192 207 E C 0.085 176.663 176.600 -0.036 0.000 0.983 207 E CA 0.887 57.271 56.400 -0.025 0.000 0.818 207 E CB 0.271 29.958 29.700 -0.022 0.000 0.758 207 E HN 0.356 nan 8.360 nan 0.000 0.467 208 E N -0.114 120.055 120.200 -0.052 0.000 3.626 208 E HA 0.383 4.731 4.350 -0.003 0.000 0.245 208 E C -1.188 175.375 176.600 -0.063 0.000 1.236 208 E CA -0.219 56.151 56.400 -0.050 0.000 1.072 208 E CB 1.097 30.768 29.700 -0.048 0.000 1.309 208 E HN 0.014 nan 8.360 nan 0.000 0.400 209 A N 1.303 124.076 122.820 -0.078 0.000 2.301 209 A HA 0.774 5.092 4.320 -0.003 0.000 0.312 209 A C 0.222 177.743 177.584 -0.105 0.000 1.182 209 A CA -0.338 51.635 52.037 -0.107 0.000 0.826 209 A CB 0.719 19.633 19.000 -0.144 0.000 1.134 209 A HN 0.366 nan 8.150 nan 0.000 0.501 210 S N 0.600 116.251 115.700 -0.081 0.000 2.615 210 S HA 0.825 5.293 4.470 -0.003 0.000 0.269 210 S C -0.710 173.834 174.600 -0.092 0.000 1.161 210 S CA -0.240 57.924 58.200 -0.060 0.000 0.817 210 S CB 1.443 64.738 63.200 0.157 0.000 1.131 210 S HN 1.717 nan 8.310 nan 0.000 0.467 211 S N -0.038 115.523 115.700 -0.232 0.000 2.533 211 S HA 0.736 5.204 4.470 -0.003 0.000 0.271 211 S C -0.193 174.083 174.600 -0.542 0.000 1.143 211 S CA -0.175 57.846 58.200 -0.299 0.000 0.891 211 S CB 1.202 64.287 63.200 -0.192 0.000 1.105 211 S HN 1.759 nan 8.310 nan 0.000 0.468 212 A N 2.589 124.880 122.820 -0.881 0.000 2.448 212 A HA 0.563 4.882 4.320 -0.003 0.000 0.239 212 A C -0.310 177.184 177.584 -0.151 0.000 1.080 212 A CA -0.114 51.557 52.037 -0.609 0.000 0.779 212 A CB 0.080 18.820 19.000 -0.433 0.000 1.026 212 A HN 0.945 nan 8.150 nan 0.000 0.499 213 V N 2.161 122.036 119.914 -0.065 0.000 2.448 213 V HA 0.449 4.568 4.120 -0.003 0.000 0.295 213 V C 0.125 176.249 176.094 0.052 0.000 1.025 213 V CA -0.401 61.916 62.300 0.028 0.000 0.859 213 V CB 1.309 33.151 31.823 0.031 0.000 0.988 213 V HN 0.734 nan 8.190 nan 0.000 0.431 214 V N 0.000 119.962 119.914 0.081 0.000 2.409 214 V HA 0.000 4.119 4.120 -0.003 0.000 0.244 214 V CA 0.000 62.380 62.300 0.132 0.000 1.235 214 V CB 0.000 31.945 31.823 0.203 0.000 1.184 214 V HN 0.000 nan 8.190 nan 0.000 0.556