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 2rhg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSXX XXXXXXXXXX XXXXXLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 E N 0.630 120.876 120.200 0.077 0.000 2.252 2 E HA -0.236 4.114 4.350 -0.000 0.000 0.218 2 E C 0.922 177.568 176.600 0.076 0.000 1.253 2 E CA 0.690 57.153 56.400 0.105 0.000 0.705 2 E CB -1.116 28.641 29.700 0.095 0.000 1.172 2 E HN 0.874 nan 8.360 nan 0.000 0.369 3 R N -0.628 119.886 120.500 0.023 0.000 2.092 3 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 3 R C 1.570 177.790 176.300 -0.133 0.000 1.119 3 R CA 1.477 57.522 56.100 -0.092 0.000 0.970 3 R CB -0.172 30.012 30.300 -0.193 0.000 0.864 3 R HN 0.332 nan 8.270 nan 0.000 0.440 4 Y N 1.229 121.544 120.300 0.026 0.000 2.163 4 Y HA -0.164 4.385 4.550 -0.001 0.000 0.288 4 Y C 2.294 178.267 175.900 0.121 0.000 1.136 4 Y CA 1.327 59.436 58.100 0.016 0.000 1.147 4 Y CB -0.172 38.430 38.460 0.237 0.000 0.987 4 Y HN -0.017 nan 8.280 nan 0.000 0.509 5 E N -0.033 120.371 120.200 0.340 0.000 2.110 5 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 5 E C 1.732 178.445 176.600 0.188 0.000 0.988 5 E CA 1.483 58.057 56.400 0.291 0.000 0.804 5 E CB -0.454 29.367 29.700 0.201 0.000 0.745 5 E HN 0.545 nan 8.360 nan 0.000 0.458 6 N N -0.276 118.481 118.700 0.095 0.000 2.142 6 N HA -0.116 4.623 4.740 -0.000 0.000 0.186 6 N C 1.701 177.213 175.510 0.003 0.000 1.023 6 N CA 0.570 53.645 53.050 0.042 0.000 0.852 6 N CB -0.070 38.421 38.487 0.006 0.000 0.998 6 N HN 0.033 nan 8.380 nan 0.000 0.424 7 L N 0.669 121.838 121.223 -0.090 0.000 1.994 7 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 7 L C 1.574 178.365 176.870 -0.132 0.000 1.071 7 L CA 1.708 56.431 54.840 -0.195 0.000 0.745 7 L CB -0.762 41.048 42.059 -0.414 0.000 0.892 7 L HN 0.028 nan 8.230 nan 0.000 0.431 8 F N 0.186 120.182 119.950 0.076 0.000 2.202 8 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 8 F C 2.518 178.350 175.800 0.053 0.000 1.082 8 F CA 1.105 59.148 58.000 0.071 0.000 1.313 8 F CB -1.490 37.568 39.000 0.097 0.000 1.024 8 F HN 0.232 nan 8.300 nan 0.000 0.495 9 A N -0.110 122.838 122.820 0.212 0.000 1.858 9 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 9 A C 2.159 179.796 177.584 0.089 0.000 1.190 9 A CA 1.758 53.875 52.037 0.133 0.000 0.617 9 A CB -0.859 18.201 19.000 0.101 0.000 0.827 9 A HN 0.451 nan 8.150 nan 0.000 0.443 10 Q N -0.322 119.514 119.800 0.060 0.000 2.084 10 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 10 Q C 2.074 178.099 176.000 0.042 0.000 0.978 10 Q CA 1.399 57.223 55.803 0.035 0.000 0.844 10 Q CB -0.361 28.382 28.738 0.008 0.000 0.898 10 Q HN 0.653 nan 8.270 nan 0.000 0.426 11 L N 1.051 122.308 121.223 0.056 0.000 2.083 11 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 11 L C 2.435 179.353 176.870 0.080 0.000 1.083 11 L CA 0.924 55.804 54.840 0.068 0.000 0.752 11 L CB -0.554 41.565 42.059 0.100 0.000 0.899 11 L HN 0.412 nan 8.230 nan 0.000 0.433 12 N N 0.022 118.782 118.700 0.101 0.000 2.270 12 N HA -0.188 4.552 4.740 -0.000 0.000 0.181 12 N C 1.202 176.744 175.510 0.054 0.000 1.016 12 N CA 1.267 54.365 53.050 0.080 0.000 0.870 12 N CB 0.081 38.621 38.487 0.090 0.000 0.979 12 N HN 0.293 nan 8.380 nan 0.000 0.431 13 D N 0.546 120.976 120.400 0.049 0.000 2.219 13 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 13 D C 1.120 177.436 176.300 0.027 0.000 0.970 13 D CA 0.800 54.821 54.000 0.035 0.000 0.851 13 D CB -0.035 40.784 40.800 0.031 0.000 0.943 13 D HN 0.379 nan 8.370 nan 0.000 0.488 14 R N -0.359 120.158 120.500 0.028 0.000 2.388 14 R HA 0.265 4.605 4.340 -0.000 0.000 0.247 14 R C 0.790 177.103 176.300 0.021 0.000 0.931 14 R CA 0.329 56.441 56.100 0.021 0.000 1.082 14 R CB 0.047 30.357 30.300 0.017 0.000 1.135 14 R HN -0.046 nan 8.270 nan 0.000 0.525 15 R N 1.680 122.197 120.500 0.028 0.000 3.322 15 R HA -0.238 4.101 4.340 -0.000 0.000 0.253 15 R C -0.631 175.684 176.300 0.025 0.000 0.987 15 R CA 1.742 57.857 56.100 0.026 0.000 0.666 15 R CB -3.127 27.183 30.300 0.017 0.000 1.072 15 R HN 0.560 nan 8.270 nan 0.000 0.447 16 E N -1.084 119.137 120.200 0.036 0.000 2.320 16 E HA 0.725 5.074 4.350 -0.000 0.000 0.264 16 E C 0.745 177.379 176.600 0.056 0.000 0.923 16 E CA -0.769 55.652 56.400 0.034 0.000 0.796 16 E CB 2.093 31.808 29.700 0.026 0.000 1.262 16 E HN 0.546 nan 8.360 nan 0.000 0.428 17 G N -0.070 108.761 108.800 0.053 0.000 2.488 17 G HA2 0.562 4.522 3.960 -0.000 0.000 0.318 17 G HA3 0.562 4.522 3.960 -0.000 0.000 0.318 17 G C -0.923 174.034 174.900 0.096 0.000 1.188 17 G CA -0.485 44.662 45.100 0.078 0.000 0.944 17 G HN 0.474 nan 8.290 nan 0.000 0.495 18 A N -0.420 122.476 122.820 0.126 0.000 2.312 18 A HA 0.686 5.006 4.320 -0.000 0.000 0.326 18 A C -1.403 176.260 177.584 0.133 0.000 1.172 18 A CA -0.541 51.557 52.037 0.101 0.000 0.821 18 A CB 0.988 20.044 19.000 0.095 0.000 1.166 18 A HN 0.841 nan 8.150 nan 0.000 0.493 19 F N 3.116 123.037 119.950 -0.048 0.000 2.445 19 F HA 0.560 5.087 4.527 -0.001 0.000 0.348 19 F C -1.013 174.754 175.800 -0.056 0.000 1.125 19 F CA -0.939 57.028 58.000 -0.055 0.000 0.983 19 F CB 1.676 40.636 39.000 -0.066 0.000 1.198 19 F HN 0.253 nan 8.300 nan 0.000 0.436 20 V N 8.710 128.227 119.914 -0.661 0.000 2.326 20 V HA 0.422 4.541 4.120 -0.000 0.000 0.281 20 V C -2.191 173.510 176.094 -0.656 0.000 1.015 20 V CA -1.580 60.387 62.300 -0.556 0.000 0.823 20 V CB 1.124 32.755 31.823 -0.320 0.000 1.009 20 V HN 0.590 nan 8.190 nan 0.000 0.436 21 P HA 0.386 nan 4.420 nan 0.000 0.281 21 P C -1.140 176.131 177.300 -0.048 0.000 1.249 21 P CA -0.429 62.485 63.100 -0.311 0.000 0.810 21 P CB 1.604 33.191 31.700 -0.188 0.000 1.008 22 F N 3.313 123.222 119.950 -0.068 0.000 2.520 22 F HA 0.559 5.085 4.527 -0.001 0.000 0.322 22 F C -1.087 174.713 175.800 0.000 0.000 1.103 22 F CA -0.615 57.375 58.000 -0.016 0.000 0.926 22 F CB 1.584 40.601 39.000 0.029 0.000 1.154 22 F HN 0.281 nan 8.300 nan 0.000 0.453 23 V N 1.141 120.504 119.914 -0.917 0.000 3.147 23 V HA 0.628 4.747 4.120 -0.000 0.000 0.306 23 V C -0.794 174.797 176.094 -0.839 0.000 1.209 23 V CA -0.798 61.138 62.300 -0.608 0.000 1.023 23 V CB 1.318 32.977 31.823 -0.273 0.000 1.059 23 V HN 0.774 nan 8.190 nan 0.000 0.435 24 T N 3.991 118.308 114.554 -0.395 0.000 2.771 24 T HA 0.558 4.907 4.350 -0.000 0.000 0.291 24 T C 0.084 174.662 174.700 -0.204 0.000 0.954 24 T CA -0.197 61.751 62.100 -0.252 0.000 1.045 24 T CB 0.662 69.491 68.868 -0.065 0.000 0.917 24 T HN 0.637 nan 8.240 nan 0.000 0.484 25 L N 3.017 124.121 121.223 -0.199 0.000 2.499 25 L HA 0.313 4.652 4.340 -0.000 0.000 0.273 25 L C 1.557 178.346 176.870 -0.135 0.000 1.195 25 L CA 0.483 55.228 54.840 -0.160 0.000 0.882 25 L CB 0.059 42.023 42.059 -0.158 0.000 1.133 25 L HN 1.065 nan 8.230 nan 0.000 0.483 26 G N 2.050 110.787 108.800 -0.105 0.000 2.176 26 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 26 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 26 G C -0.138 174.717 174.900 -0.076 0.000 0.979 26 G CA 0.150 45.199 45.100 -0.086 0.000 0.641 26 G HN 0.711 nan 8.290 nan 0.000 0.530 27 D N 0.349 120.701 120.400 -0.079 0.000 2.280 27 D HA 0.562 5.202 4.640 -0.000 0.000 0.236 27 D C -0.570 175.704 176.300 -0.043 0.000 1.082 27 D CA -2.047 51.919 54.000 -0.056 0.000 0.834 27 D CB 1.700 42.467 40.800 -0.054 0.000 1.100 27 D HN 0.058 nan 8.370 nan 0.000 0.486 28 P HA 0.218 nan 4.420 nan 0.000 0.249 28 P C 0.114 177.403 177.300 -0.018 0.000 1.229 28 P CA 0.015 63.104 63.100 -0.018 0.000 0.788 28 P CB 0.556 32.250 31.700 -0.009 0.000 1.072 29 G N -0.771 108.014 108.800 -0.024 0.000 2.579 29 G HA2 0.304 4.264 3.960 -0.000 0.000 0.292 29 G HA3 0.304 4.264 3.960 -0.000 0.000 0.292 29 G C 0.394 175.279 174.900 -0.025 0.000 1.484 29 G CA -0.671 44.417 45.100 -0.020 0.000 0.813 29 G HN -0.139 nan 8.290 nan 0.000 0.515 30 I N 0.862 121.419 120.570 -0.022 0.000 2.087 30 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 30 I C 3.248 179.354 176.117 -0.017 0.000 1.054 30 I CA 2.640 63.926 61.300 -0.022 0.000 1.311 30 I CB -0.455 37.538 38.000 -0.012 0.000 1.024 30 I HN 0.776 nan 8.210 nan 0.000 0.402 31 E N 0.668 120.862 120.200 -0.010 0.000 2.031 31 E HA -0.331 4.019 4.350 -0.000 0.000 0.193 31 E C 2.007 178.602 176.600 -0.008 0.000 0.994 31 E CA 1.776 58.172 56.400 -0.007 0.000 0.800 31 E CB -0.920 28.779 29.700 -0.003 0.000 0.752 31 E HN 0.549 nan 8.360 nan 0.000 0.447 32 Q N 0.268 120.062 119.800 -0.010 0.000 2.167 32 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 32 Q C 2.329 178.318 176.000 -0.018 0.000 0.970 32 Q CA 1.936 57.732 55.803 -0.011 0.000 0.855 32 Q CB -0.456 28.276 28.738 -0.010 0.000 0.911 32 Q HN 0.521 nan 8.270 nan 0.000 0.438 33 S N -0.899 114.785 115.700 -0.027 0.000 2.355 33 S HA -0.064 4.406 4.470 -0.000 0.000 0.222 33 S C 1.784 176.361 174.600 -0.038 0.000 1.031 33 S CA 1.089 59.263 58.200 -0.042 0.000 0.993 33 S CB -0.304 62.861 63.200 -0.057 0.000 0.859 33 S HN 0.513 nan 8.310 nan 0.000 0.453 34 L N 1.265 122.472 121.223 -0.026 0.000 2.079 34 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 34 L C 3.102 179.971 176.870 -0.002 0.000 1.081 34 L CA 1.850 56.682 54.840 -0.014 0.000 0.752 34 L CB -0.719 41.338 42.059 -0.003 0.000 0.896 34 L HN 0.460 nan 8.230 nan 0.000 0.433 35 K N 0.371 120.769 120.400 -0.002 0.000 2.097 35 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 35 K C 1.745 178.345 176.600 0.000 0.000 1.050 35 K CA 1.547 57.837 56.287 0.005 0.000 0.938 35 K CB -0.965 31.537 32.500 0.004 0.000 0.718 35 K HN 0.287 nan 8.250 nan 0.000 0.442 36 I N 0.404 120.967 120.570 -0.011 0.000 2.127 36 I HA -0.246 3.923 4.170 -0.000 0.000 0.241 36 I C 2.508 178.611 176.117 -0.023 0.000 1.075 36 I CA 1.554 62.845 61.300 -0.015 0.000 1.334 36 I CB -0.261 37.723 38.000 -0.027 0.000 1.040 36 I HN 0.234 nan 8.210 nan 0.000 0.405 37 I N 0.534 121.078 120.570 -0.043 0.000 2.264 37 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 37 I C 1.928 178.000 176.117 -0.074 0.000 1.111 37 I CA 1.322 62.580 61.300 -0.071 0.000 1.382 37 I CB -0.496 37.454 38.000 -0.084 0.000 1.060 37 I HN 0.261 nan 8.210 nan 0.000 0.418 38 D N 0.170 120.558 120.400 -0.019 0.000 2.224 38 D HA -0.102 4.537 4.640 -0.000 0.000 0.205 38 D C 2.194 178.499 176.300 0.009 0.000 0.965 38 D CA 1.253 55.264 54.000 0.019 0.000 0.852 38 D CB -0.084 40.770 40.800 0.090 0.000 0.947 38 D HN 0.290 nan 8.370 nan 0.000 0.494 39 T N 0.949 115.507 114.554 0.007 0.000 2.857 39 T HA 0.010 4.359 4.350 -0.000 0.000 0.266 39 T C 2.251 176.962 174.700 0.018 0.000 1.048 39 T CA 0.327 62.438 62.100 0.018 0.000 1.139 39 T CB -0.006 68.876 68.868 0.024 0.000 0.874 39 T HN 0.101 nan 8.240 nan 0.000 0.455 40 L N 0.413 121.638 121.223 0.004 0.000 2.046 40 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 40 L C 2.401 179.266 176.870 -0.008 0.000 1.077 40 L CA 1.282 56.133 54.840 0.019 0.000 0.747 40 L CB -0.575 41.477 42.059 -0.010 0.000 0.896 40 L HN 0.257 nan 8.230 nan 0.000 0.432 41 I N -0.216 120.308 120.570 -0.076 0.000 2.252 41 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 41 I C 2.140 178.235 176.117 -0.037 0.000 1.102 41 I CA 1.509 62.740 61.300 -0.115 0.000 1.385 41 I CB -0.343 37.474 38.000 -0.306 0.000 1.064 41 I HN 0.267 nan 8.210 nan 0.000 0.414 42 D N 1.017 121.414 120.400 -0.004 0.000 2.178 42 D HA -0.133 4.506 4.640 -0.000 0.000 0.202 42 D C 2.122 178.434 176.300 0.020 0.000 0.974 42 D CA 1.193 55.207 54.000 0.023 0.000 0.841 42 D CB 0.138 40.959 40.800 0.035 0.000 0.953 42 D HN 0.295 nan 8.370 nan 0.000 0.478 43 A N -0.823 122.012 122.820 0.025 0.000 2.067 43 A HA 0.321 4.640 4.320 -0.000 0.000 0.219 43 A C 1.888 179.490 177.584 0.029 0.000 1.158 43 A CA 1.432 53.487 52.037 0.032 0.000 0.661 43 A CB -0.262 18.771 19.000 0.055 0.000 0.801 43 A HN 0.467 nan 8.150 nan 0.000 0.452 44 G N -2.901 105.920 108.800 0.035 0.000 2.200 44 G HA2 0.276 4.236 3.960 -0.000 0.000 0.145 44 G HA3 0.276 4.236 3.960 -0.000 0.000 0.145 44 G C 0.248 175.195 174.900 0.079 0.000 1.021 44 G CA -0.019 45.104 45.100 0.039 0.000 0.720 44 G HN 1.346 nan 8.290 nan 0.000 0.494 45 A N 0.512 123.378 122.820 0.078 0.000 2.520 45 A HA 0.501 4.821 4.320 -0.000 0.000 0.245 45 A C 1.165 178.732 177.584 -0.030 0.000 1.072 45 A CA 0.918 52.985 52.037 0.051 0.000 0.761 45 A CB 0.284 19.262 19.000 -0.036 0.000 1.004 45 A HN 0.206 nan 8.150 nan 0.000 0.499 46 D N 0.952 121.326 120.400 -0.045 0.000 2.213 46 D HA 0.267 4.906 4.640 -0.000 0.000 0.205 46 D C 0.776 176.976 176.300 -0.166 0.000 0.961 46 D CA 1.757 55.700 54.000 -0.095 0.000 0.853 46 D CB 0.305 41.054 40.800 -0.084 0.000 0.967 46 D HN 0.727 nan 8.370 nan 0.000 0.496 47 A N -0.124 122.588 122.820 -0.180 0.000 2.602 47 A HA 0.679 4.998 4.320 -0.000 0.000 0.290 47 A C -1.652 175.831 177.584 -0.168 0.000 1.114 47 A CA -0.610 51.309 52.037 -0.196 0.000 0.683 47 A CB 1.114 19.995 19.000 -0.200 0.000 1.281 47 A HN 0.030 nan 8.150 nan 0.000 0.416 48 L N 0.378 121.526 121.223 -0.125 0.000 2.370 48 L HA 0.644 4.983 4.340 -0.000 0.000 0.266 48 L C -0.655 176.212 176.870 -0.005 0.000 1.002 48 L CA -0.749 54.032 54.840 -0.097 0.000 0.818 48 L CB 2.087 44.074 42.059 -0.120 0.000 1.325 48 L HN 0.630 nan 8.230 nan 0.000 0.418 49 E N 3.500 123.710 120.200 0.018 0.000 2.185 49 E HA 0.557 4.907 4.350 -0.000 0.000 0.261 49 E C -1.450 175.130 176.600 -0.033 0.000 0.879 49 E CA -0.417 56.079 56.400 0.161 0.000 0.756 49 E CB 2.146 32.066 29.700 0.366 0.000 1.152 49 E HN 0.417 nan 8.360 nan 0.000 0.416 50 L N 1.739 122.930 121.223 -0.053 0.000 2.362 50 L HA 0.646 4.986 4.340 -0.000 0.000 0.275 50 L C 0.678 177.476 176.870 -0.120 0.000 0.998 50 L CA -1.132 53.555 54.840 -0.255 0.000 0.820 50 L CB 2.164 44.115 42.059 -0.180 0.000 1.270 50 L HN 0.437 nan 8.230 nan 0.000 0.415 51 G N 1.825 110.479 108.800 -0.243 0.000 2.389 51 G HA2 0.580 4.540 3.960 -0.000 0.000 0.328 51 G HA3 0.580 4.540 3.960 -0.000 0.000 0.328 51 G C -0.876 174.026 174.900 0.003 0.000 1.133 51 G CA -0.415 44.744 45.100 0.098 0.000 0.891 51 G HN 0.279 nan 8.290 nan 0.000 0.485 52 V N 3.373 123.322 119.914 0.057 0.000 2.370 52 V HA 0.263 4.383 4.120 -0.000 0.000 0.283 52 V C -1.940 174.188 176.094 0.057 0.000 1.023 52 V CA -1.473 60.829 62.300 0.003 0.000 0.857 52 V CB 1.764 33.589 31.823 0.003 0.000 0.985 52 V HN 0.588 nan 8.190 nan 0.000 0.443 53 P HA 0.025 nan 4.420 nan 0.000 0.258 53 P C -1.002 176.385 177.300 0.145 0.000 1.172 53 P CA 0.463 63.403 63.100 -0.267 0.000 0.762 53 P CB 0.002 31.107 31.700 -0.991 0.000 0.764 54 F N 2.437 122.495 119.950 0.181 0.000 2.551 54 F HA 0.304 4.831 4.527 -0.000 0.000 0.316 54 F C 1.400 177.370 175.800 0.284 0.000 1.089 54 F CA -0.802 57.352 58.000 0.257 0.000 0.915 54 F CB 1.484 40.494 39.000 0.017 0.000 1.186 54 F HN 0.288 nan 8.300 nan 0.000 0.456 55 S N 1.077 116.392 115.700 -0.642 0.000 2.382 55 S HA -0.085 4.384 4.470 -0.000 0.000 0.228 55 S C -0.027 174.166 174.600 -0.678 0.000 1.027 55 S CA 1.346 59.130 58.200 -0.694 0.000 0.991 55 S CB -0.239 62.550 63.200 -0.684 0.000 0.823 55 S HN 0.628 nan 8.310 nan 0.000 0.469 56 D N 2.607 122.353 120.400 -1.089 0.000 2.443 56 D HA 0.284 4.924 4.640 -0.000 0.000 0.281 56 D C -2.944 173.174 176.300 -0.303 0.000 1.210 56 D CA -1.243 52.451 54.000 -0.510 0.000 0.875 56 D CB 1.460 42.049 40.800 -0.351 0.000 1.125 56 D HN 0.318 nan 8.370 nan 0.000 0.503 57 P HA 0.160 nan 4.420 nan 0.000 0.273 57 P C 1.270 178.488 177.300 -0.138 0.000 1.428 57 P CA -0.342 62.409 63.100 -0.581 0.000 0.995 57 P CB 1.220 32.746 31.700 -0.290 0.000 1.286 58 L N 3.369 124.607 121.223 0.025 0.000 1.955 58 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 58 L C 2.101 179.064 176.870 0.156 0.000 1.072 58 L CA 1.998 56.917 54.840 0.131 0.000 0.755 58 L CB -1.026 41.138 42.059 0.175 0.000 0.888 58 L HN 0.261 nan 8.230 nan 0.000 0.432 59 A N -0.986 121.985 122.820 0.252 0.000 2.416 59 A HA 0.042 4.362 4.320 -0.000 0.000 0.252 59 A C -0.355 177.307 177.584 0.131 0.000 1.353 59 A CA 0.033 52.149 52.037 0.133 0.000 0.996 59 A CB -0.811 18.215 19.000 0.043 0.000 0.961 59 A HN 0.224 nan 8.150 nan 0.000 0.523 60 D N -0.060 120.436 120.400 0.160 0.000 2.233 60 D HA 0.495 5.135 4.640 -0.000 0.000 0.240 60 D C 0.877 177.212 176.300 0.059 0.000 1.074 60 D CA 0.479 54.550 54.000 0.119 0.000 0.838 60 D CB 1.429 42.319 40.800 0.149 0.000 1.124 60 D HN 0.309 nan 8.370 nan 0.000 0.475 61 G N 2.740 111.560 108.800 0.033 0.000 2.684 61 G HA2 0.131 4.091 3.960 -0.000 0.000 0.255 61 G HA3 0.131 4.091 3.960 -0.000 0.000 0.255 61 G C -1.314 173.607 174.900 0.035 0.000 1.219 61 G CA -0.785 44.331 45.100 0.027 0.000 0.901 61 G HN 0.324 nan 8.290 nan 0.000 0.548 62 P HA -0.120 nan 4.420 nan 0.000 0.214 62 P C 1.774 179.096 177.300 0.036 0.000 1.163 62 P CA 1.800 64.918 63.100 0.029 0.000 0.883 62 P CB -0.058 31.655 31.700 0.022 0.000 0.788 63 T N 0.611 115.187 114.554 0.037 0.000 2.759 63 T HA -0.091 4.258 4.350 -0.000 0.000 0.269 63 T C 1.891 176.631 174.700 0.066 0.000 1.042 63 T CA 1.103 63.229 62.100 0.043 0.000 1.140 63 T CB -0.508 68.383 68.868 0.039 0.000 0.864 63 T HN -0.026 nan 8.240 nan 0.000 0.455 64 I N 1.380 121.996 120.570 0.077 0.000 2.353 64 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 64 I C 2.479 178.663 176.117 0.113 0.000 1.119 64 I CA 1.231 62.604 61.300 0.122 0.000 1.417 64 I CB -1.323 36.738 38.000 0.101 0.000 1.078 64 I HN 0.369 nan 8.210 nan 0.000 0.421 65 Q N 0.612 120.461 119.800 0.083 0.000 2.124 65 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 65 Q C 1.959 178.003 176.000 0.073 0.000 0.977 65 Q CA 1.302 57.150 55.803 0.076 0.000 0.850 65 Q CB -0.146 28.622 28.738 0.051 0.000 0.901 65 Q HN 0.535 nan 8.270 nan 0.000 0.429 66 N N 0.510 119.246 118.700 0.060 0.000 2.223 66 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 66 N C 1.629 177.171 175.510 0.053 0.000 1.016 66 N CA 1.214 54.295 53.050 0.051 0.000 0.863 66 N CB -0.195 38.315 38.487 0.038 0.000 0.983 66 N HN 0.226 nan 8.380 nan 0.000 0.429 67 A N 1.748 124.603 122.820 0.059 0.000 1.933 67 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 67 A C 2.049 179.644 177.584 0.019 0.000 1.175 67 A CA 1.171 53.234 52.037 0.044 0.000 0.628 67 A CB -0.347 18.696 19.000 0.072 0.000 0.814 67 A HN 0.235 nan 8.150 nan 0.000 0.444 68 N N 0.251 118.976 118.700 0.041 0.000 2.188 68 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 68 N C 1.696 177.253 175.510 0.078 0.000 1.018 68 N CA 1.327 54.372 53.050 -0.009 0.000 0.858 68 N CB -0.459 38.087 38.487 0.097 0.000 0.989 68 N HN 0.512 nan 8.380 nan 0.000 0.426 69 L N 0.914 122.229 121.223 0.153 0.000 2.046 69 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 69 L C 2.487 179.434 176.870 0.128 0.000 1.077 69 L CA 1.030 55.984 54.840 0.189 0.000 0.747 69 L CB -0.292 41.832 42.059 0.109 0.000 0.896 69 L HN 0.104 nan 8.230 nan 0.000 0.432 70 R N -0.053 120.484 120.500 0.062 0.000 2.096 70 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 70 R C 2.428 178.735 176.300 0.013 0.000 1.127 70 R CA 1.250 57.370 56.100 0.034 0.000 0.968 70 R CB -0.426 29.883 30.300 0.015 0.000 0.861 70 R HN 0.360 nan 8.270 nan 0.000 0.440 71 A N 0.916 123.711 122.820 -0.042 0.000 1.855 71 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 71 A C 1.873 179.408 177.584 -0.081 0.000 1.191 71 A CA 1.136 53.100 52.037 -0.121 0.000 0.613 71 A CB -0.616 18.228 19.000 -0.260 0.000 0.829 71 A HN 0.156 nan 8.150 nan 0.000 0.442 72 F N 0.378 120.334 119.950 0.009 0.000 2.126 72 F HA -0.129 4.397 4.527 -0.000 0.000 0.299 72 F C 2.820 178.621 175.800 0.002 0.000 1.096 72 F CA 0.825 58.828 58.000 0.005 0.000 1.255 72 F CB -0.802 38.195 39.000 -0.006 0.000 0.997 72 F HN 0.256 nan 8.300 nan 0.000 0.479 73 A N -0.256 122.679 122.820 0.192 0.000 1.972 73 A HA -0.035 4.284 4.320 -0.000 0.000 0.219 73 A C 2.312 179.939 177.584 0.072 0.000 1.169 73 A CA 1.604 53.704 52.037 0.105 0.000 0.635 73 A CB -1.169 17.875 19.000 0.073 0.000 0.810 73 A HN 0.288 nan 8.150 nan 0.000 0.446 74 A N -1.965 120.890 122.820 0.058 0.000 2.206 74 A HA 0.396 4.715 4.320 -0.000 0.000 0.211 74 A C 1.801 179.411 177.584 0.043 0.000 1.158 74 A CA 1.271 53.328 52.037 0.034 0.000 0.761 74 A CB -0.802 18.203 19.000 0.009 0.000 0.801 74 A HN 1.893 nan 8.150 nan 0.000 0.473 75 G N -1.469 107.376 108.800 0.074 0.000 2.131 75 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.223 75 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.223 75 G C 0.138 175.084 174.900 0.076 0.000 0.990 75 G CA 0.011 45.161 45.100 0.083 0.000 0.671 75 G HN 0.738 nan 8.290 nan 0.000 0.521 76 V N 1.734 121.676 119.914 0.046 0.000 2.655 76 V HA 0.562 4.682 4.120 -0.000 0.000 0.300 76 V C 1.080 177.199 176.094 0.041 0.000 1.044 76 V CA 1.002 63.301 62.300 -0.002 0.000 1.095 76 V CB 1.117 32.880 31.823 -0.099 0.000 0.952 76 V HN 0.961 nan 8.190 nan 0.000 0.485 77 T N 2.157 116.742 114.554 0.051 0.000 2.906 77 T HA 0.480 4.830 4.350 -0.000 0.000 0.295 77 T C -2.228 172.527 174.700 0.091 0.000 1.075 77 T CA -2.005 60.159 62.100 0.106 0.000 1.005 77 T CB 2.192 71.132 68.868 0.120 0.000 1.136 77 T HN 0.301 nan 8.240 nan 0.000 0.498 78 P HA -0.075 nan 4.420 nan 0.000 0.216 78 P C 1.683 179.122 177.300 0.231 0.000 1.150 78 P CA 1.749 64.948 63.100 0.164 0.000 0.843 78 P CB -0.233 31.618 31.700 0.252 0.000 0.787 79 A N -0.416 122.538 122.820 0.223 0.000 1.933 79 A HA -0.265 4.054 4.320 -0.000 0.000 0.218 79 A C 2.190 179.876 177.584 0.171 0.000 1.175 79 A CA 1.605 53.775 52.037 0.223 0.000 0.628 79 A CB -1.211 17.871 19.000 0.137 0.000 0.814 79 A HN 0.238 nan 8.150 nan 0.000 0.444 80 Q N -1.220 118.643 119.800 0.104 0.000 2.172 80 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 80 Q C 2.240 178.256 176.000 0.028 0.000 0.964 80 Q CA 1.282 57.120 55.803 0.059 0.000 0.855 80 Q CB -0.380 28.378 28.738 0.034 0.000 0.918 80 Q HN 0.764 nan 8.270 nan 0.000 0.444 81 C N 0.003 119.297 119.300 -0.010 0.000 2.429 81 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 81 C C 2.254 177.155 174.990 -0.149 0.000 1.262 81 C CA 0.464 59.408 59.018 -0.123 0.000 1.733 81 C CB -1.008 26.597 27.740 -0.225 0.000 2.010 81 C HN 0.434 nan 8.230 nan 0.000 0.483 82 F N 1.457 121.403 119.950 -0.007 0.000 2.269 82 F HA -0.102 4.424 4.527 -0.001 0.000 0.301 82 F C 2.295 178.079 175.800 -0.027 0.000 1.082 82 F CA 1.514 59.495 58.000 -0.031 0.000 1.360 82 F CB -0.664 38.309 39.000 -0.045 0.000 1.041 82 F HN 0.398 nan 8.300 nan 0.000 0.512 83 E N -0.366 119.919 120.200 0.143 0.000 2.072 83 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 83 E C 2.204 178.828 176.600 0.040 0.000 0.982 83 E CA 1.321 57.768 56.400 0.079 0.000 0.803 83 E CB -0.245 29.490 29.700 0.058 0.000 0.755 83 E HN 0.416 nan 8.360 nan 0.000 0.453 84 M N 0.525 120.133 119.600 0.013 0.000 2.099 84 M HA -0.131 4.348 4.480 -0.000 0.000 0.262 84 M C 2.336 178.631 176.300 -0.009 0.000 1.067 84 M CA 1.286 56.580 55.300 -0.010 0.000 1.124 84 M CB -0.294 32.283 32.600 -0.039 0.000 1.353 84 M HN 0.107 nan 8.290 nan 0.000 0.410 85 L N 0.062 121.272 121.223 -0.022 0.000 2.042 85 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 85 L C 2.848 179.733 176.870 0.024 0.000 1.076 85 L CA 1.319 56.150 54.840 -0.015 0.000 0.749 85 L CB -0.928 41.108 42.059 -0.039 0.000 0.893 85 L HN 0.328 nan 8.230 nan 0.000 0.432 86 A N -0.052 122.795 122.820 0.045 0.000 1.930 86 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 86 A C 2.238 179.836 177.584 0.024 0.000 1.175 86 A CA 1.257 53.317 52.037 0.038 0.000 0.627 86 A CB -0.574 18.451 19.000 0.042 0.000 0.815 86 A HN 0.363 nan 8.150 nan 0.000 0.443 87 L N -0.622 120.614 121.223 0.021 0.000 2.056 87 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 87 L C 2.456 179.342 176.870 0.028 0.000 1.078 87 L CA 1.155 56.004 54.840 0.015 0.000 0.749 87 L CB -0.557 41.509 42.059 0.012 0.000 0.901 87 L HN 0.361 nan 8.230 nan 0.000 0.433 88 I N -0.293 120.304 120.570 0.044 0.000 2.179 88 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 88 I C 2.812 179.005 176.117 0.128 0.000 1.088 88 I CA 1.001 62.363 61.300 0.103 0.000 1.357 88 I CB -0.271 37.759 38.000 0.049 0.000 1.051 88 I HN 0.218 nan 8.210 nan 0.000 0.409 89 R N 1.699 122.236 120.500 0.061 0.000 2.096 89 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 89 R C 2.188 178.500 176.300 0.019 0.000 1.127 89 R CA 2.113 58.241 56.100 0.045 0.000 0.968 89 R CB -0.912 29.403 30.300 0.026 0.000 0.861 89 R HN 0.428 nan 8.270 nan 0.000 0.440 90 E N 0.993 121.193 120.200 0.000 0.000 2.204 90 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 90 E C 1.741 178.290 176.600 -0.085 0.000 0.989 90 E CA 1.650 58.032 56.400 -0.031 0.000 0.824 90 E CB -0.459 29.226 29.700 -0.024 0.000 0.756 90 E HN 0.625 nan 8.360 nan 0.000 0.477 91 K N -0.846 119.469 120.400 -0.141 0.000 2.323 91 K HA 0.079 4.398 4.320 -0.000 0.000 0.197 91 K C -0.032 176.185 176.600 -0.638 0.000 1.043 91 K CA 0.402 56.460 56.287 -0.382 0.000 0.997 91 K CB 0.433 32.649 32.500 -0.473 0.000 0.807 91 K HN 0.469 nan 8.250 nan 0.000 0.497 92 H N 0.599 119.652 119.070 -0.028 0.000 2.917 92 H HA 0.119 4.675 4.556 -0.000 0.000 0.279 92 H C -2.161 173.143 175.328 -0.040 0.000 1.211 92 H CA -1.674 54.353 56.048 -0.035 0.000 1.534 92 H CB 1.519 31.255 29.762 -0.043 0.000 1.581 92 H HN -0.013 nan 8.280 nan 0.000 0.510 93 P HA -0.100 nan 4.420 nan 0.000 0.225 93 P C 1.279 178.577 177.300 -0.004 0.000 1.156 93 P CA 1.028 64.132 63.100 0.007 0.000 0.787 93 P CB 0.366 32.060 31.700 -0.009 0.000 0.802 94 T N -3.856 110.694 114.554 -0.007 0.000 2.990 94 T HA 0.171 4.521 4.350 -0.000 0.000 0.249 94 T C 1.004 175.652 174.700 -0.086 0.000 1.039 94 T CA -0.338 61.737 62.100 -0.041 0.000 1.036 94 T CB -0.690 68.156 68.868 -0.037 0.000 0.994 94 T HN -0.017 nan 8.240 nan 0.000 0.489 95 I N 3.880 124.408 120.570 -0.071 0.000 2.668 95 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 95 I C -2.565 173.435 176.117 -0.194 0.000 1.168 95 I CA -2.417 58.802 61.300 -0.134 0.000 1.424 95 I CB 1.005 38.931 38.000 -0.124 0.000 1.377 95 I HN 0.016 nan 8.210 nan 0.000 0.560 96 P HA 0.241 nan 4.420 nan 0.000 0.271 96 P C -1.010 176.116 177.300 -0.290 0.000 1.220 96 P CA 0.219 63.015 63.100 -0.507 0.000 0.768 96 P CB 0.481 31.548 31.700 -1.054 0.000 0.848 97 I N 2.945 123.420 120.570 -0.158 0.000 2.382 97 I HA 0.462 4.632 4.170 -0.000 0.000 0.286 97 I C 0.669 176.852 176.117 0.111 0.000 1.002 97 I CA -0.273 61.011 61.300 -0.027 0.000 1.135 97 I CB 1.859 39.843 38.000 -0.027 0.000 1.288 97 I HN 0.343 nan 8.210 nan 0.000 0.448 98 G N 6.986 115.901 108.800 0.191 0.000 2.416 98 G HA2 0.738 4.698 3.960 -0.000 0.000 0.329 98 G HA3 0.738 4.698 3.960 -0.000 0.000 0.329 98 G C -0.890 174.122 174.900 0.187 0.000 1.173 98 G CA -0.531 44.741 45.100 0.286 0.000 0.929 98 G HN 0.390 nan 8.290 nan 0.000 0.475 99 L N 2.008 123.329 121.223 0.163 0.000 2.322 99 L HA 0.462 4.802 4.340 -0.000 0.000 0.279 99 L C -0.436 176.515 176.870 0.135 0.000 1.036 99 L CA -1.060 53.851 54.840 0.120 0.000 0.807 99 L CB 2.037 44.151 42.059 0.091 0.000 1.226 99 L HN 0.184 nan 8.230 nan 0.000 0.433 100 L N 4.623 125.937 121.223 0.152 0.000 2.301 100 L HA 0.468 4.807 4.340 -0.000 0.000 0.278 100 L C -0.661 176.224 176.870 0.025 0.000 1.022 100 L CA -0.078 54.827 54.840 0.109 0.000 0.854 100 L CB 1.141 43.372 42.059 0.287 0.000 1.226 100 L HN 0.620 nan 8.230 nan 0.000 0.429 101 M N 4.069 123.606 119.600 -0.104 0.000 2.762 101 M HA 0.422 4.902 4.480 -0.000 0.000 0.306 101 M C -1.088 174.958 176.300 -0.423 0.000 1.223 101 M CA -0.570 54.634 55.300 -0.161 0.000 0.896 101 M CB 1.765 34.270 32.600 -0.158 0.000 1.684 101 M HN 0.297 nan 8.290 nan 0.000 0.491 102 Y N -0.885 119.223 120.300 -0.319 0.000 2.429 102 Y HA 0.506 5.055 4.550 -0.000 0.000 0.342 102 Y C 1.171 176.788 175.900 -0.470 0.000 1.004 102 Y CA -0.236 57.598 58.100 -0.444 0.000 1.075 102 Y CB 1.789 39.789 38.460 -0.767 0.000 1.214 102 Y HN 0.866 nan 8.280 nan 0.000 0.455 103 A N 2.159 124.840 122.820 -0.232 0.000 1.915 103 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 103 A C 1.967 179.529 177.584 -0.037 0.000 1.198 103 A CA 2.700 54.659 52.037 -0.130 0.000 0.647 103 A CB -0.765 18.168 19.000 -0.112 0.000 0.825 103 A HN 0.930 nan 8.150 nan 0.000 0.456 104 N N -0.227 118.403 118.700 -0.117 0.000 2.149 104 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 104 N C 1.491 177.005 175.510 0.007 0.000 1.019 104 N CA 1.542 54.609 53.050 0.029 0.000 0.857 104 N CB -0.382 38.189 38.487 0.140 0.000 0.997 104 N HN 0.515 nan 8.380 nan 0.000 0.426 105 L N -0.745 120.361 121.223 -0.196 0.000 2.275 105 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 105 L C 1.758 178.436 176.870 -0.321 0.000 1.119 105 L CA 0.448 55.200 54.840 -0.148 0.000 0.790 105 L CB -0.114 41.847 42.059 -0.163 0.000 0.919 105 L HN 0.111 nan 8.230 nan 0.000 0.443 106 V N -1.361 118.299 119.914 -0.424 0.000 2.500 106 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 106 V C 1.994 178.026 176.094 -0.104 0.000 1.039 106 V CA 1.106 63.012 62.300 -0.656 0.000 1.053 106 V CB -0.328 31.225 31.823 -0.450 0.000 0.695 106 V HN 0.296 nan 8.190 nan 0.000 0.463 107 F N 1.789 121.706 119.950 -0.055 0.000 2.367 107 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 107 F C 2.116 177.916 175.800 0.001 0.000 1.094 107 F CA 1.282 59.278 58.000 -0.006 0.000 1.409 107 F CB -0.317 38.721 39.000 0.063 0.000 1.064 107 F HN 0.211 nan 8.300 nan 0.000 0.528 108 N N 1.502 120.254 118.700 0.086 0.000 2.090 108 N HA -0.350 4.390 4.740 -0.000 0.000 0.196 108 N C 1.200 176.656 175.510 -0.092 0.000 1.017 108 N CA 2.874 55.947 53.050 0.040 0.000 0.890 108 N CB -1.176 37.362 38.487 0.086 0.000 1.080 108 N HN 0.409 nan 8.380 nan 0.000 0.576 109 N N -0.875 117.789 118.700 -0.060 0.000 2.378 109 N HA 0.454 5.194 4.740 -0.000 0.000 0.243 109 N C 0.348 175.785 175.510 -0.122 0.000 1.137 109 N CA 0.504 53.509 53.050 -0.075 0.000 0.862 109 N CB -0.317 38.160 38.487 -0.016 0.000 1.116 109 N HN 0.809 nan 8.380 nan 0.000 0.499 110 G N -0.285 108.374 108.800 -0.234 0.000 3.355 110 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 110 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 110 G C 0.584 175.418 174.900 -0.111 0.000 1.097 110 G CA -0.217 44.745 45.100 -0.230 0.000 0.881 110 G HN 0.329 nan 8.290 nan 0.000 0.550 111 I N 1.029 121.523 120.570 -0.126 0.000 2.127 111 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 111 I C 2.472 178.700 176.117 0.186 0.000 1.075 111 I CA 2.118 63.434 61.300 0.025 0.000 1.334 111 I CB -0.180 37.744 38.000 -0.125 0.000 1.040 111 I HN 0.738 nan 8.210 nan 0.000 0.405 112 D N 0.746 121.201 120.400 0.091 0.000 2.144 112 D HA -0.166 4.473 4.640 -0.000 0.000 0.199 112 D C 2.127 178.427 176.300 0.000 0.000 0.984 112 D CA 1.411 55.485 54.000 0.124 0.000 0.834 112 D CB 0.091 40.957 40.800 0.109 0.000 0.955 112 D HN 0.325 nan 8.370 nan 0.000 0.465 113 A N -0.633 122.176 122.820 -0.018 0.000 1.969 113 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 113 A C 2.043 179.555 177.584 -0.119 0.000 1.169 113 A CA 0.897 52.882 52.037 -0.086 0.000 0.635 113 A CB -0.985 17.976 19.000 -0.065 0.000 0.810 113 A HN 0.423 nan 8.150 nan 0.000 0.445 114 F N -0.595 119.256 119.950 -0.166 0.000 2.113 114 F HA -0.152 4.374 4.527 -0.001 0.000 0.297 114 F C 2.034 177.672 175.800 -0.271 0.000 1.103 114 F CA 1.654 59.524 58.000 -0.217 0.000 1.248 114 F CB -0.431 38.450 39.000 -0.198 0.000 0.999 114 F HN 0.289 nan 8.300 nan 0.000 0.475 115 Y N 0.160 120.383 120.300 -0.128 0.000 2.352 115 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 115 Y C 2.517 178.122 175.900 -0.491 0.000 1.136 115 Y CA 0.999 58.960 58.100 -0.231 0.000 1.227 115 Y CB -1.088 37.362 38.460 -0.016 0.000 0.991 115 Y HN 0.180 nan 8.280 nan 0.000 0.545 116 A N 0.086 122.523 122.820 -0.638 0.000 1.898 116 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 116 A C 2.192 179.588 177.584 -0.314 0.000 1.181 116 A CA 1.764 53.448 52.037 -0.588 0.000 0.620 116 A CB -0.498 18.239 19.000 -0.437 0.000 0.819 116 A HN 0.319 nan 8.150 nan 0.000 0.442 117 R N -0.195 120.051 120.500 -0.423 0.000 2.092 117 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 117 R C 1.946 178.019 176.300 -0.379 0.000 1.119 117 R CA 2.089 57.880 56.100 -0.515 0.000 0.970 117 R CB -1.403 28.339 30.300 -0.930 0.000 0.864 117 R HN 0.544 nan 8.270 nan 0.000 0.440 118 C N 0.239 119.337 119.300 -0.338 0.000 2.429 118 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 118 C C 2.469 177.451 174.990 -0.013 0.000 1.262 118 C CA 1.087 60.047 59.018 -0.097 0.000 1.733 118 C CB -0.834 26.828 27.740 -0.130 0.000 2.010 118 C HN 0.658 nan 8.230 nan 0.000 0.483 119 E N 0.499 120.694 120.200 -0.008 0.000 2.204 119 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 119 E C 2.198 178.809 176.600 0.019 0.000 0.990 119 E CA 1.053 57.483 56.400 0.049 0.000 0.821 119 E CB -0.230 29.539 29.700 0.114 0.000 0.750 119 E HN 0.730 nan 8.360 nan 0.000 0.477 120 Q N 0.299 120.082 119.800 -0.029 0.000 2.123 120 Q HA -0.114 4.226 4.340 -0.000 0.000 0.199 120 Q C 2.181 178.175 176.000 -0.011 0.000 0.966 120 Q CA 1.758 57.542 55.803 -0.032 0.000 0.845 120 Q CB 0.187 28.876 28.738 -0.081 0.000 0.907 120 Q HN 0.362 nan 8.270 nan 0.000 0.439 121 V N -3.960 115.957 119.914 0.006 0.000 3.406 121 V HA 0.367 4.487 4.120 -0.000 0.000 0.263 121 V C 1.161 177.279 176.094 0.040 0.000 1.172 121 V CA 0.995 63.321 62.300 0.044 0.000 1.140 121 V CB 0.154 32.051 31.823 0.122 0.000 0.784 121 V HN 0.454 nan 8.190 nan 0.000 0.467 122 G N -0.274 108.548 108.800 0.037 0.000 2.168 122 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.197 122 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.197 122 G C 0.011 174.936 174.900 0.041 0.000 0.997 122 G CA -0.120 45.001 45.100 0.034 0.000 0.658 122 G HN 0.651 nan 8.290 nan 0.000 0.513 123 V N 1.151 121.098 119.914 0.055 0.000 2.872 123 V HA 0.195 4.315 4.120 -0.000 0.000 0.307 123 V C 1.194 177.351 176.094 0.105 0.000 1.072 123 V CA 1.093 63.435 62.300 0.070 0.000 1.148 123 V CB 1.226 33.092 31.823 0.072 0.000 0.954 123 V HN 0.345 nan 8.190 nan 0.000 0.490 124 D N 1.044 121.527 120.400 0.138 0.000 2.379 124 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 124 D C 0.681 177.189 176.300 0.347 0.000 1.006 124 D CA 0.825 54.955 54.000 0.217 0.000 0.893 124 D CB 0.918 41.795 40.800 0.128 0.000 1.019 124 D HN 0.687 nan 8.370 nan 0.000 0.503 125 S N -0.344 115.564 115.700 0.346 0.000 2.607 125 S HA 0.645 5.115 4.470 -0.000 0.000 0.273 125 S C -0.979 173.746 174.600 0.208 0.000 1.148 125 S CA -0.730 57.631 58.200 0.268 0.000 0.833 125 S CB 2.734 66.082 63.200 0.246 0.000 1.130 125 S HN -0.157 nan 8.310 nan 0.000 0.470 126 V N 1.691 121.698 119.914 0.154 0.000 2.668 126 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 126 V C -1.120 174.980 176.094 0.010 0.000 1.071 126 V CA -0.622 61.770 62.300 0.153 0.000 0.894 126 V CB 1.670 33.680 31.823 0.312 0.000 1.008 126 V HN 0.946 nan 8.190 nan 0.000 0.425 127 L N 5.772 126.974 121.223 -0.035 0.000 2.319 127 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 127 L C -0.895 175.862 176.870 -0.189 0.000 1.005 127 L CA -0.554 54.190 54.840 -0.160 0.000 0.828 127 L CB 1.627 43.606 42.059 -0.134 0.000 1.227 127 L HN 0.506 nan 8.230 nan 0.000 0.415 128 V N 6.034 125.806 119.914 -0.236 0.000 2.339 128 V HA 0.231 4.351 4.120 -0.000 0.000 0.261 128 V C 1.294 177.171 176.094 -0.361 0.000 1.058 128 V CA 0.269 62.381 62.300 -0.315 0.000 0.897 128 V CB 0.566 32.168 31.823 -0.368 0.000 1.052 128 V HN 1.010 nan 8.190 nan 0.000 0.480 129 A N 4.398 126.920 122.820 -0.497 0.000 1.917 129 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 129 A C 1.545 178.941 177.584 -0.314 0.000 1.182 129 A CA 2.071 53.817 52.037 -0.485 0.000 0.633 129 A CB -0.275 18.246 19.000 -0.799 0.000 0.819 129 A HN 0.908 nan 8.150 nan 0.000 0.448 130 D N -1.068 119.158 120.400 -0.290 0.000 2.491 130 D HA 0.262 4.902 4.640 -0.000 0.000 0.228 130 D C -0.400 175.799 176.300 -0.169 0.000 1.183 130 D CA -0.161 53.760 54.000 -0.132 0.000 0.827 130 D CB -0.167 40.639 40.800 0.010 0.000 0.989 130 D HN 0.067 nan 8.370 nan 0.000 0.494 131 V N 2.701 122.478 119.914 -0.228 0.000 2.325 131 V HA 0.307 4.427 4.120 -0.000 0.000 0.280 131 V C -2.057 173.975 176.094 -0.103 0.000 1.016 131 V CA -1.360 60.787 62.300 -0.255 0.000 0.818 131 V CB 1.801 33.285 31.823 -0.564 0.000 1.019 131 V HN 0.111 nan 8.190 nan 0.000 0.434 132 P HA 0.148 nan 4.420 nan 0.000 0.274 132 P C 1.274 178.549 177.300 -0.043 0.000 1.256 132 P CA -0.122 62.958 63.100 -0.034 0.000 0.795 132 P CB 1.443 33.120 31.700 -0.040 0.000 1.038 133 V N -1.364 118.484 119.914 -0.110 0.000 2.568 133 V HA -0.226 3.893 4.120 -0.000 0.000 0.253 133 V C 1.795 177.838 176.094 -0.084 0.000 1.072 133 V CA 1.844 64.013 62.300 -0.219 0.000 1.084 133 V CB -1.683 29.992 31.823 -0.247 0.000 0.676 133 V HN 0.361 nan 8.190 nan 0.000 0.469 134 E N 0.627 120.800 120.200 -0.044 0.000 2.347 134 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 134 E C 1.845 178.438 176.600 -0.011 0.000 1.008 134 E CA 1.107 57.497 56.400 -0.017 0.000 0.852 134 E CB -0.110 29.581 29.700 -0.015 0.000 0.783 134 E HN 0.711 nan 8.360 nan 0.000 0.505 135 E N -0.693 119.502 120.200 -0.007 0.000 2.603 135 E HA 0.093 4.443 4.350 -0.000 0.000 0.211 135 E C 0.934 177.598 176.600 0.107 0.000 0.995 135 E CA 0.216 56.638 56.400 0.036 0.000 0.990 135 E CB 0.876 30.585 29.700 0.015 0.000 1.036 135 E HN 0.209 nan 8.360 nan 0.000 0.475 136 S N 0.084 115.825 115.700 0.069 0.000 2.496 136 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 136 S C 2.174 176.900 174.600 0.210 0.000 0.996 136 S CA 0.552 58.866 58.200 0.190 0.000 0.927 136 S CB 0.130 63.449 63.200 0.197 0.000 0.774 136 S HN 0.189 nan 8.310 nan 0.000 0.524 137 A N 4.091 126.931 122.820 0.033 0.000 1.893 137 A HA -0.154 4.166 4.320 -0.000 0.000 0.222 137 A C 0.566 178.166 177.584 0.027 0.000 1.309 137 A CA 2.264 54.282 52.037 -0.032 0.000 0.681 137 A CB -2.101 16.869 19.000 -0.050 0.000 0.842 137 A HN 0.632 nan 8.150 nan 0.000 0.468 138 P HA -0.127 nan 4.420 nan 0.000 0.218 138 P C 1.194 178.417 177.300 -0.130 0.000 1.149 138 P CA 1.262 64.320 63.100 -0.069 0.000 0.817 138 P CB -0.262 31.353 31.700 -0.141 0.000 0.785 139 F N 1.661 121.637 119.950 0.043 0.000 2.128 139 F HA -0.043 4.484 4.527 -0.001 0.000 0.295 139 F C 2.815 178.508 175.800 -0.177 0.000 1.100 139 F CA 1.332 59.357 58.000 0.041 0.000 1.260 139 F CB -1.134 37.955 39.000 0.148 0.000 1.009 139 F HN -0.117 nan 8.300 nan 0.000 0.476 140 R N 0.470 121.039 120.500 0.116 0.000 2.148 140 R HA -0.091 4.249 4.340 -0.000 0.000 0.223 140 R C 1.742 177.990 176.300 -0.088 0.000 1.088 140 R CA 1.249 57.348 56.100 -0.001 0.000 0.985 140 R CB -0.861 29.527 30.300 0.147 0.000 0.880 140 R HN 0.323 nan 8.270 nan 0.000 0.451 141 Q N 1.025 120.778 119.800 -0.079 0.000 2.079 141 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 141 Q C 2.337 178.269 176.000 -0.112 0.000 0.974 141 Q CA 1.708 57.462 55.803 -0.081 0.000 0.840 141 Q CB -0.099 28.601 28.738 -0.063 0.000 0.898 141 Q HN 0.523 nan 8.270 nan 0.000 0.430 142 A N 0.882 123.605 122.820 -0.161 0.000 1.930 142 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 142 A C 2.248 179.690 177.584 -0.236 0.000 1.175 142 A CA 1.408 53.370 52.037 -0.125 0.000 0.627 142 A CB -0.710 18.239 19.000 -0.086 0.000 0.815 142 A HN 0.383 nan 8.150 nan 0.000 0.443 143 A N 0.022 122.451 122.820 -0.651 0.000 1.877 143 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 143 A C 2.153 179.671 177.584 -0.111 0.000 1.186 143 A CA 1.509 53.209 52.037 -0.561 0.000 0.620 143 A CB -0.670 18.017 19.000 -0.522 0.000 0.822 143 A HN 0.463 nan 8.150 nan 0.000 0.443 144 L N -1.068 120.095 121.223 -0.100 0.000 2.083 144 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 144 L C 2.820 179.660 176.870 -0.049 0.000 1.083 144 L CA 1.393 56.212 54.840 -0.036 0.000 0.752 144 L CB -0.506 41.536 42.059 -0.028 0.000 0.899 144 L HN 0.351 nan 8.230 nan 0.000 0.433 145 R N -0.650 119.792 120.500 -0.096 0.000 2.152 145 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 145 R C 1.019 177.120 176.300 -0.332 0.000 1.117 145 R CA 1.137 57.111 56.100 -0.209 0.000 0.981 145 R CB -0.263 29.873 30.300 -0.273 0.000 0.870 145 R HN 0.487 nan 8.270 nan 0.000 0.451 146 H N 0.034 119.106 119.070 0.004 0.000 2.488 146 H HA 0.222 4.778 4.556 -0.001 0.000 0.294 146 H C -0.254 175.106 175.328 0.054 0.000 1.088 146 H CA -0.373 55.699 56.048 0.040 0.000 1.086 146 H CB 0.122 29.935 29.762 0.085 0.000 1.569 146 H HN 0.118 nan 8.280 nan 0.000 0.548 147 N N 0.819 119.571 118.700 0.088 0.000 2.725 147 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 147 N C -0.879 174.709 175.510 0.130 0.000 1.103 147 N CA 0.611 53.715 53.050 0.090 0.000 0.707 147 N CB -0.956 37.578 38.487 0.079 0.000 1.043 147 N HN 0.341 nan 8.380 nan 0.000 0.553 148 I N 0.300 120.960 120.570 0.150 0.000 2.377 148 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 148 I C 0.891 177.084 176.117 0.128 0.000 0.987 148 I CA -1.331 60.083 61.300 0.189 0.000 1.185 148 I CB 1.375 39.568 38.000 0.322 0.000 1.341 148 I HN 0.067 nan 8.210 nan 0.000 0.455 149 A N 9.352 132.252 122.820 0.133 0.000 2.354 149 A HA 0.541 4.861 4.320 -0.000 0.000 0.281 149 A C -2.274 175.289 177.584 -0.035 0.000 1.174 149 A CA -1.104 50.961 52.037 0.046 0.000 0.828 149 A CB -0.333 18.686 19.000 0.031 0.000 1.099 149 A HN 0.440 nan 8.150 nan 0.000 0.516 150 P HA 0.259 nan 4.420 nan 0.000 0.286 150 P C -0.686 176.276 177.300 -0.564 0.000 1.321 150 P CA -0.097 62.830 63.100 -0.289 0.000 0.790 150 P CB 0.885 32.449 31.700 -0.227 0.000 0.897 151 I N 4.947 125.153 120.570 -0.608 0.000 2.365 151 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 151 I C 0.422 176.095 176.117 -0.741 0.000 1.004 151 I CA -0.514 60.407 61.300 -0.632 0.000 1.311 151 I CB -0.173 37.492 38.000 -0.559 0.000 1.401 151 I HN 0.216 nan 8.210 nan 0.000 0.491 152 F N 5.487 125.365 119.950 -0.120 0.000 2.532 152 F HA 0.526 5.052 4.527 -0.001 0.000 0.321 152 F C 0.423 176.201 175.800 -0.036 0.000 1.089 152 F CA -0.785 57.174 58.000 -0.068 0.000 0.926 152 F CB 1.431 40.421 39.000 -0.017 0.000 1.168 152 F HN 0.171 nan 8.300 nan 0.000 0.459 153 I N 2.403 123.061 120.570 0.146 0.000 2.395 153 I HA 0.179 4.348 4.170 -0.000 0.000 0.289 153 I C -0.456 175.725 176.117 0.107 0.000 1.023 153 I CA -0.392 60.956 61.300 0.079 0.000 1.350 153 I CB 1.029 38.971 38.000 -0.097 0.000 1.409 153 I HN 0.533 nan 8.210 nan 0.000 0.507 154 C N 10.006 129.388 119.300 0.136 0.000 2.225 154 C HA 0.495 4.954 4.460 -0.000 0.000 0.323 154 C C -1.857 173.183 174.990 0.084 0.000 1.164 154 C CA -2.026 57.047 59.018 0.093 0.000 1.565 154 C CB -0.105 27.691 27.740 0.094 0.000 2.124 154 C HN 0.537 nan 8.230 nan 0.000 0.461 155 P HA 0.231 nan 4.420 nan 0.000 0.272 155 P C -2.139 175.185 177.300 0.040 0.000 1.240 155 P CA -0.839 62.287 63.100 0.043 0.000 0.791 155 P CB 0.573 32.285 31.700 0.020 0.000 0.978 156 P HA -0.094 nan 4.420 nan 0.000 0.222 156 P C 0.638 177.951 177.300 0.021 0.000 1.153 156 P CA 1.256 64.374 63.100 0.031 0.000 0.798 156 P CB -0.103 31.616 31.700 0.031 0.000 0.796 157 N N 0.166 118.876 118.700 0.017 0.000 2.389 157 N HA 0.195 4.935 4.740 -0.000 0.000 0.237 157 N C -0.103 175.411 175.510 0.007 0.000 1.148 157 N CA -0.394 52.663 53.050 0.011 0.000 0.854 157 N CB -0.268 38.224 38.487 0.008 0.000 1.115 157 N HN -0.053 nan 8.380 nan 0.000 0.492 158 A N 0.785 123.611 122.820 0.010 0.000 2.309 158 A HA 0.419 4.738 4.320 -0.000 0.000 0.298 158 A C 0.023 177.609 177.584 0.004 0.000 1.165 158 A CA -0.672 51.367 52.037 0.005 0.000 0.821 158 A CB 0.538 19.544 19.000 0.010 0.000 1.102 158 A HN 0.529 nan 8.150 nan 0.000 0.500 159 D N 0.908 121.304 120.400 -0.005 0.000 2.506 159 D HA 0.173 4.812 4.640 -0.000 0.000 0.272 159 D C 0.492 176.790 176.300 -0.004 0.000 1.214 159 D CA -0.260 53.738 54.000 -0.004 0.000 1.067 159 D CB 0.166 40.958 40.800 -0.013 0.000 1.117 159 D HN 0.416 nan 8.370 nan 0.000 0.578 160 D N -1.326 119.073 120.400 -0.001 0.000 2.144 160 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 160 D C 0.969 177.224 176.300 -0.075 0.000 0.984 160 D CA 1.171 55.173 54.000 0.004 0.000 0.834 160 D CB -0.027 40.783 40.800 0.018 0.000 0.955 160 D HN 0.340 nan 8.370 nan 0.000 0.465 161 D N -0.698 119.651 120.400 -0.085 0.000 2.178 161 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 161 D C 1.737 177.946 176.300 -0.151 0.000 0.974 161 D CA 0.361 54.284 54.000 -0.129 0.000 0.841 161 D CB -0.073 40.671 40.800 -0.093 0.000 0.953 161 D HN 0.197 nan 8.370 nan 0.000 0.478 162 L N 0.095 121.254 121.223 -0.107 0.000 2.131 162 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 162 L C 1.736 178.533 176.870 -0.120 0.000 1.087 162 L CA 1.233 56.006 54.840 -0.111 0.000 0.767 162 L CB -0.342 41.678 42.059 -0.064 0.000 0.917 162 L HN 0.047 nan 8.230 nan 0.000 0.441 163 L N -0.816 120.361 121.223 -0.076 0.000 2.046 163 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 163 L C 2.731 179.525 176.870 -0.127 0.000 1.077 163 L CA 1.359 56.189 54.840 -0.016 0.000 0.747 163 L CB -0.550 41.587 42.059 0.131 0.000 0.896 163 L HN 0.223 nan 8.230 nan 0.000 0.432 164 R N -0.381 119.916 120.500 -0.338 0.000 2.075 164 R HA -0.163 4.176 4.340 -0.000 0.000 0.232 164 R C 2.357 178.408 176.300 -0.415 0.000 1.126 164 R CA 1.336 57.131 56.100 -0.508 0.000 0.963 164 R CB -0.313 29.648 30.300 -0.565 0.000 0.858 164 R HN 0.461 nan 8.270 nan 0.000 0.435 165 Q N 0.138 119.674 119.800 -0.441 0.000 1.993 165 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 165 Q C 2.254 177.888 176.000 -0.610 0.000 0.984 165 Q CA 1.708 57.078 55.803 -0.721 0.000 0.837 165 Q CB -0.168 28.239 28.738 -0.552 0.000 0.902 165 Q HN 0.136 nan 8.270 nan 0.000 0.423 166 V N 1.096 120.820 119.914 -0.315 0.000 2.380 166 V HA -0.328 3.791 4.120 -0.000 0.000 0.251 166 V C 2.207 178.279 176.094 -0.037 0.000 1.063 166 V CA 1.920 64.142 62.300 -0.130 0.000 1.055 166 V CB -1.001 30.808 31.823 -0.023 0.000 0.657 166 V HN 0.438 nan 8.190 nan 0.000 0.455 167 A N -1.136 121.642 122.820 -0.070 0.000 1.929 167 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 167 A C 2.520 180.099 177.584 -0.009 0.000 1.176 167 A CA 2.024 54.066 52.037 0.010 0.000 0.628 167 A CB -0.525 18.520 19.000 0.075 0.000 0.816 167 A HN 0.486 nan 8.150 nan 0.000 0.444 168 S N -1.909 113.704 115.700 -0.144 0.000 2.406 168 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 168 S C 1.828 176.478 174.600 0.084 0.000 1.030 168 S CA 0.993 59.131 58.200 -0.103 0.000 0.958 168 S CB -0.375 62.665 63.200 -0.267 0.000 0.811 168 S HN 0.569 nan 8.310 nan 0.000 0.489 169 Y N 1.739 122.048 120.300 0.015 0.000 2.448 169 Y HA 0.369 4.919 4.550 -0.000 0.000 0.289 169 Y C 1.750 177.839 175.900 0.315 0.000 1.114 169 Y CA -0.591 57.570 58.100 0.101 0.000 1.235 169 Y CB -1.307 37.093 38.460 -0.101 0.000 1.045 169 Y HN 0.254 nan 8.280 nan 0.000 0.554 170 G N 1.221 110.291 108.800 0.449 0.000 2.569 170 G HA2 0.467 4.426 3.960 -0.000 0.000 0.249 170 G HA3 0.467 4.426 3.960 -0.000 0.000 0.249 170 G C 0.013 174.996 174.900 0.140 0.000 1.216 170 G CA -0.376 44.929 45.100 0.342 0.000 0.845 170 G HN -0.052 nan 8.290 nan 0.000 0.568 171 R N -0.524 119.989 120.500 0.020 0.000 2.764 171 R HA 0.611 4.951 4.340 -0.000 0.000 0.270 171 R C 0.816 177.056 176.300 -0.100 0.000 1.014 171 R CA 0.026 56.127 56.100 0.001 0.000 0.904 171 R CB 1.036 31.353 30.300 0.029 0.000 1.236 171 R HN 1.318 nan 8.270 nan 0.000 0.466 172 G N 0.776 109.556 108.800 -0.034 0.000 5.431 172 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.322 172 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.322 172 G C -0.543 174.342 174.900 -0.024 0.000 1.370 172 G CA 1.184 46.195 45.100 -0.150 0.000 0.963 172 G HN 0.797 nan 8.290 nan 0.000 0.797 173 Y N -1.358 118.807 120.300 -0.225 0.000 2.609 173 Y HA 0.730 5.280 4.550 -0.001 0.000 0.336 173 Y C -0.491 175.379 175.900 -0.049 0.000 1.129 173 Y CA -0.566 57.471 58.100 -0.105 0.000 1.040 173 Y CB 0.792 39.264 38.460 0.022 0.000 1.310 173 Y HN 0.335 nan 8.280 nan 0.000 0.460 174 T N 2.770 117.390 114.554 0.109 0.000 2.767 174 T HA 0.185 4.534 4.350 -0.000 0.000 0.284 174 T C -1.482 173.376 174.700 0.264 0.000 0.973 174 T CA -0.289 61.863 62.100 0.088 0.000 0.996 174 T CB 0.196 69.114 68.868 0.084 0.000 0.927 174 T HN 0.575 nan 8.240 nan 0.000 0.456 175 Y N 4.570 124.932 120.300 0.103 0.000 2.585 175 Y HA 0.391 4.941 4.550 -0.000 0.000 0.354 175 Y C -0.331 175.639 175.900 0.117 0.000 1.024 175 Y CA -1.502 56.719 58.100 0.202 0.000 1.321 175 Y CB -0.036 38.510 38.460 0.143 0.000 1.151 175 Y HN 0.459 nan 8.280 nan 0.000 0.525 176 L N 7.717 129.049 121.223 0.182 0.000 2.283 176 L HA 0.297 4.637 4.340 -0.000 0.000 0.287 176 L C -1.098 175.879 176.870 0.179 0.000 1.073 176 L CA -0.362 54.569 54.840 0.152 0.000 0.822 176 L CB 0.199 42.295 42.059 0.063 0.000 1.186 176 L HN 0.621 nan 8.230 nan 0.000 0.436 177 L N 4.879 126.249 121.223 0.246 0.000 2.313 177 L HA 0.369 4.709 4.340 -0.000 0.000 0.282 177 L C 0.534 177.476 176.870 0.121 0.000 1.092 177 L CA 0.690 55.666 54.840 0.227 0.000 0.831 177 L CB 0.766 42.932 42.059 0.179 0.000 1.159 177 L HN 0.767 nan 8.230 nan 0.000 0.442 197 I N 1.342 121.894 120.570 -0.030 0.000 2.439 197 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 197 I C 2.716 178.789 176.117 -0.073 0.000 1.139 197 I CA 1.461 62.737 61.300 -0.040 0.000 1.438 197 I CB -0.367 37.613 38.000 -0.032 0.000 1.085 197 I HN 0.472 nan 8.210 nan 0.000 0.427 198 E N 1.404 121.553 120.200 -0.085 0.000 2.072 198 E HA -0.254 4.096 4.350 -0.000 0.000 0.190 198 E C 2.092 178.572 176.600 -0.200 0.000 0.982 198 E CA 1.377 57.703 56.400 -0.123 0.000 0.803 198 E CB -0.368 29.270 29.700 -0.104 0.000 0.755 198 E HN 0.254 nan 8.360 nan 0.000 0.453 199 K N -0.077 120.202 120.400 -0.201 0.000 2.057 199 K HA 0.072 4.392 4.320 -0.000 0.000 0.207 199 K C 2.125 178.481 176.600 -0.406 0.000 1.049 199 K CA 1.031 57.107 56.287 -0.353 0.000 0.931 199 K CB -0.460 31.942 32.500 -0.163 0.000 0.714 199 K HN 0.415 nan 8.250 nan 0.000 0.440 200 L N 0.340 121.475 121.223 -0.148 0.000 2.017 200 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 200 L C 2.159 178.963 176.870 -0.110 0.000 1.073 200 L CA 1.576 56.389 54.840 -0.046 0.000 0.745 200 L CB -0.362 41.692 42.059 -0.009 0.000 0.894 200 L HN 0.152 nan 8.230 nan 0.000 0.432 201 K N -0.323 119.980 120.400 -0.161 0.000 2.148 201 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 201 K C 1.997 178.400 176.600 -0.330 0.000 1.050 201 K CA 1.045 57.221 56.287 -0.185 0.000 0.942 201 K CB -0.091 32.319 32.500 -0.149 0.000 0.724 201 K HN 0.314 nan 8.250 nan 0.000 0.446 202 E N 0.277 120.231 120.200 -0.410 0.000 2.110 202 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 202 E C 0.642 176.940 176.600 -0.503 0.000 0.988 202 E CA 1.069 57.157 56.400 -0.521 0.000 0.804 202 E CB 0.135 29.445 29.700 -0.650 0.000 0.745 202 E HN 0.337 nan 8.360 nan 0.000 0.458 203 Y N -0.314 119.876 120.300 -0.183 0.000 2.470 203 Y HA 0.150 4.700 4.550 0.000 0.000 0.284 203 Y C -0.078 175.814 175.900 -0.012 0.000 1.188 203 Y CA 0.050 58.093 58.100 -0.094 0.000 1.269 203 Y CB -0.302 38.124 38.460 -0.057 0.000 1.094 203 Y HN 0.102 nan 8.280 nan 0.000 0.518 204 H N -1.344 117.767 119.070 0.068 0.000 2.770 204 H HA -0.143 4.413 4.556 -0.001 0.000 0.309 204 H C 0.789 176.141 175.328 0.040 0.000 1.206 204 H CA 0.345 56.416 56.048 0.038 0.000 1.147 204 H CB -1.276 28.511 29.762 0.042 0.000 1.422 204 H HN 0.422 nan 8.280 nan 0.000 0.420 205 A N 0.196 123.077 122.820 0.102 0.000 2.346 205 A HA 0.671 4.991 4.320 -0.000 0.000 0.252 205 A C 0.958 178.565 177.584 0.037 0.000 1.089 205 A CA 0.181 52.264 52.037 0.076 0.000 0.797 205 A CB 0.490 19.528 19.000 0.063 0.000 1.047 205 A HN 0.642 nan 8.150 nan 0.000 0.494 206 A N 1.479 124.315 122.820 0.025 0.000 2.425 206 A HA 0.519 4.839 4.320 -0.000 0.000 0.242 206 A C -2.245 175.284 177.584 -0.093 0.000 1.077 206 A CA -1.060 50.965 52.037 -0.020 0.000 0.781 206 A CB -0.856 18.139 19.000 -0.008 0.000 1.020 206 A HN 0.620 nan 8.150 nan 0.000 0.494 207 P HA 0.102 nan 4.420 nan 0.000 0.261 207 P C -0.317 176.852 177.300 -0.218 0.000 1.165 207 P CA 0.983 63.819 63.100 -0.439 0.000 0.759 207 P CB 0.318 31.246 31.700 -1.286 0.000 0.772 208 A N 4.594 127.343 122.820 -0.117 0.000 2.354 208 A HA 0.511 4.831 4.320 -0.000 0.000 0.269 208 A C -0.396 177.188 177.584 -0.000 0.000 1.109 208 A CA -0.309 51.724 52.037 -0.008 0.000 0.800 208 A CB -0.017 18.980 19.000 -0.005 0.000 1.045 208 A HN 0.522 nan 8.150 nan 0.000 0.489 209 L N 2.335 123.578 121.223 0.033 0.000 2.372 209 L HA 0.360 4.700 4.340 -0.000 0.000 0.274 209 L C 0.106 176.893 176.870 -0.138 0.000 0.988 209 L CA -0.325 54.476 54.840 -0.065 0.000 0.833 209 L CB 1.771 43.712 42.059 -0.196 0.000 1.236 209 L HN 0.876 nan 8.230 nan 0.000 0.410 210 Q N 1.722 121.462 119.800 -0.101 0.000 2.304 210 Q HA 0.528 4.868 4.340 -0.000 0.000 0.260 210 Q C -0.224 175.678 176.000 -0.164 0.000 0.965 210 Q CA -0.187 55.559 55.803 -0.094 0.000 0.898 210 Q CB 1.574 30.297 28.738 -0.024 0.000 1.196 210 Q HN 0.804 nan 8.270 nan 0.000 0.402 211 G N 0.899 109.583 108.800 -0.192 0.000 2.630 211 G HA2 0.725 4.685 3.960 -0.000 0.000 0.296 211 G HA3 0.725 4.685 3.960 -0.000 0.000 0.296 211 G C -0.984 173.958 174.900 0.072 0.000 1.285 211 G CA 0.033 45.044 45.100 -0.148 0.000 0.958 211 G HN 1.212 nan 8.290 nan 0.000 0.479 212 F N -1.373 118.640 119.950 0.105 0.000 2.155 212 F HA 0.398 4.925 4.527 -0.000 0.000 0.516 212 F C 1.726 177.573 175.800 0.078 0.000 1.283 212 F CA 0.511 58.573 58.000 0.103 0.000 1.655 212 F CB -1.128 37.944 39.000 0.119 0.000 2.647 212 F HN 2.793 nan 8.300 nan 0.000 0.724 213 G N 0.995 109.841 108.800 0.077 0.000 2.225 213 G HA2 0.042 4.002 3.960 -0.000 0.000 0.254 213 G HA3 0.042 4.002 3.960 -0.000 0.000 0.254 213 G C 0.126 175.081 174.900 0.092 0.000 0.988 213 G CA 0.146 45.291 45.100 0.074 0.000 0.625 213 G HN 2.418 nan 8.290 nan 0.000 0.527 214 I N 2.896 123.530 120.570 0.108 0.000 2.471 214 I HA 0.299 4.469 4.170 -0.000 0.000 0.294 214 I C 1.402 177.649 176.117 0.217 0.000 1.123 214 I CA 1.442 62.826 61.300 0.139 0.000 1.336 214 I CB 0.104 38.190 38.000 0.142 0.000 1.430 214 I HN 0.464 nan 8.210 nan 0.000 0.533 215 S N 2.500 118.327 115.700 0.212 0.000 2.817 215 S HA 0.158 4.628 4.470 -0.000 0.000 0.262 215 S C 0.391 175.179 174.600 0.313 0.000 1.051 215 S CA -0.334 58.068 58.200 0.336 0.000 1.185 215 S CB 0.345 63.675 63.200 0.215 0.000 1.152 215 S HN 0.562 nan 8.310 nan 0.000 0.653 216 S N 0.766 116.547 115.700 0.136 0.000 2.568 216 S HA 0.704 5.174 4.470 -0.000 0.000 0.293 216 S C -2.643 171.922 174.600 -0.058 0.000 1.089 216 S CA -1.363 56.867 58.200 0.049 0.000 0.945 216 S CB 1.729 64.959 63.200 0.049 0.000 1.077 216 S HN -0.120 nan 8.310 nan 0.000 0.485 217 P HA -0.183 nan 4.420 nan 0.000 0.216 217 P C 1.486 178.729 177.300 -0.095 0.000 1.150 217 P CA 1.592 64.595 63.100 -0.162 0.000 0.837 217 P CB -0.020 31.587 31.700 -0.155 0.000 0.786 218 E N 0.132 120.300 120.200 -0.053 0.000 2.153 218 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 218 E C 1.838 178.426 176.600 -0.019 0.000 0.988 218 E CA 1.020 57.401 56.400 -0.032 0.000 0.811 218 E CB -0.847 28.843 29.700 -0.016 0.000 0.746 218 E HN 0.327 nan 8.360 nan 0.000 0.466 219 Q N 0.688 120.482 119.800 -0.010 0.000 2.119 219 Q HA -0.088 4.251 4.340 -0.000 0.000 0.201 219 Q C 2.431 178.435 176.000 0.005 0.000 0.972 219 Q CA 1.600 57.408 55.803 0.008 0.000 0.847 219 Q CB 0.100 28.857 28.738 0.031 0.000 0.903 219 Q HN 0.220 nan 8.270 nan 0.000 0.433 220 V N 0.995 120.901 119.914 -0.014 0.000 2.427 220 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 220 V C 2.430 178.517 176.094 -0.012 0.000 1.051 220 V CA 1.952 64.247 62.300 -0.007 0.000 1.048 220 V CB -0.720 31.066 31.823 -0.062 0.000 0.666 220 V HN 0.456 nan 8.190 nan 0.000 0.456 221 S N 1.315 116.998 115.700 -0.028 0.000 2.368 221 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 221 S C 2.154 176.749 174.600 -0.009 0.000 1.029 221 S CA 1.201 59.388 58.200 -0.021 0.000 0.988 221 S CB -0.607 62.576 63.200 -0.029 0.000 0.838 221 S HN 0.551 nan 8.310 nan 0.000 0.462 222 A N 2.244 125.060 122.820 -0.007 0.000 1.940 222 A HA 0.230 4.550 4.320 -0.000 0.000 0.219 222 A C 2.517 180.102 177.584 0.002 0.000 1.176 222 A CA 1.873 53.909 52.037 -0.002 0.000 0.631 222 A CB -1.468 17.533 19.000 0.002 0.000 0.814 222 A HN 0.852 nan 8.150 nan 0.000 0.446 223 A N -0.598 122.226 122.820 0.006 0.000 1.855 223 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 223 A C 2.205 179.793 177.584 0.007 0.000 1.191 223 A CA 1.765 53.807 52.037 0.009 0.000 0.613 223 A CB -0.999 18.011 19.000 0.016 0.000 0.829 223 A HN 0.421 nan 8.150 nan 0.000 0.442 224 V N -0.077 119.843 119.914 0.010 0.000 2.490 224 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 224 V C 2.615 178.711 176.094 0.003 0.000 1.061 224 V CA 2.254 64.561 62.300 0.011 0.000 1.064 224 V CB -0.800 31.031 31.823 0.014 0.000 0.670 224 V HN 0.629 nan 8.190 nan 0.000 0.461 225 R N 0.014 120.514 120.500 -0.000 0.000 2.148 225 R HA -0.009 4.331 4.340 -0.000 0.000 0.223 225 R C 2.166 178.462 176.300 -0.006 0.000 1.088 225 R CA 1.124 57.222 56.100 -0.004 0.000 0.985 225 R CB -0.272 30.025 30.300 -0.005 0.000 0.880 225 R HN 0.492 nan 8.270 nan 0.000 0.451 226 A N -0.607 122.210 122.820 -0.005 0.000 2.066 226 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 226 A C 1.473 179.049 177.584 -0.012 0.000 1.157 226 A CA 1.241 53.274 52.037 -0.007 0.000 0.670 226 A CB -0.103 18.895 19.000 -0.004 0.000 0.804 226 A HN 0.544 nan 8.150 nan 0.000 0.453 227 G N -2.951 105.842 108.800 -0.012 0.000 2.227 227 G HA2 0.243 4.202 3.960 -0.000 0.000 0.168 227 G HA3 0.243 4.202 3.960 -0.000 0.000 0.168 227 G C 0.333 175.220 174.900 -0.022 0.000 1.006 227 G CA 0.086 45.174 45.100 -0.019 0.000 0.684 227 G HN 1.367 nan 8.290 nan 0.000 0.489 228 A N 0.360 123.172 122.820 -0.013 0.000 2.351 228 A HA 0.836 5.156 4.320 -0.000 0.000 0.257 228 A C 1.576 179.157 177.584 -0.005 0.000 1.087 228 A CA 0.973 53.001 52.037 -0.015 0.000 0.798 228 A CB 0.878 19.874 19.000 -0.006 0.000 1.033 228 A HN 1.613 nan 8.150 nan 0.000 0.488 229 A N 0.700 123.510 122.820 -0.016 0.000 2.169 229 A HA 0.502 4.822 4.320 -0.000 0.000 0.212 229 A C 1.116 178.774 177.584 0.125 0.000 1.153 229 A CA 1.436 53.491 52.037 0.031 0.000 0.756 229 A CB -0.550 18.382 19.000 -0.112 0.000 0.813 229 A HN 2.251 nan 8.150 nan 0.000 0.471 230 G N -2.818 106.028 108.800 0.076 0.000 2.325 230 G HA2 0.617 4.577 3.960 -0.000 0.000 0.295 230 G HA3 0.617 4.577 3.960 -0.000 0.000 0.295 230 G C -1.341 173.576 174.900 0.029 0.000 1.274 230 G CA 0.064 45.212 45.100 0.079 0.000 0.857 230 G HN 1.212 nan 8.290 nan 0.000 0.499 231 A N -0.838 122.005 122.820 0.038 0.000 2.515 231 A HA 0.846 5.165 4.320 -0.000 0.000 0.298 231 A C -1.115 176.440 177.584 -0.047 0.000 1.059 231 A CA -0.556 51.489 52.037 0.014 0.000 0.698 231 A CB 1.317 20.375 19.000 0.096 0.000 1.289 231 A HN 0.896 nan 8.150 nan 0.000 0.404 232 I N 1.092 121.593 120.570 -0.116 0.000 2.530 232 I HA 0.576 4.746 4.170 -0.000 0.000 0.297 232 I C 0.124 176.228 176.117 -0.022 0.000 1.011 232 I CA -0.496 60.707 61.300 -0.161 0.000 1.107 232 I CB 2.177 40.032 38.000 -0.241 0.000 1.285 232 I HN 0.572 nan 8.210 nan 0.000 0.436 233 S N 3.176 118.880 115.700 0.006 0.000 2.594 233 S HA 0.721 5.190 4.470 -0.000 0.000 0.296 233 S C 0.040 174.754 174.600 0.190 0.000 1.124 233 S CA -0.210 58.096 58.200 0.177 0.000 1.011 233 S CB 1.580 65.035 63.200 0.426 0.000 1.016 233 S HN 0.866 nan 8.310 nan 0.000 0.485 234 G N 2.231 111.139 108.800 0.181 0.000 2.639 234 G HA2 0.113 4.073 3.960 -0.000 0.000 0.201 234 G HA3 0.113 4.073 3.960 -0.000 0.000 0.201 234 G C 1.276 176.283 174.900 0.180 0.000 1.260 234 G CA 0.506 45.748 45.100 0.237 0.000 0.749 234 G HN 0.649 nan 8.290 nan 0.000 0.611 235 S N 1.506 117.268 115.700 0.104 0.000 2.372 235 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 235 S C 2.728 177.345 174.600 0.028 0.000 1.044 235 S CA 1.880 60.120 58.200 0.067 0.000 1.050 235 S CB -0.501 62.727 63.200 0.047 0.000 0.901 235 S HN 0.639 nan 8.310 nan 0.000 0.447 236 A N 1.682 124.514 122.820 0.021 0.000 1.883 236 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 236 A C 2.044 179.467 177.584 -0.268 0.000 1.186 236 A CA 1.411 53.369 52.037 -0.132 0.000 0.624 236 A CB -0.670 18.289 19.000 -0.067 0.000 0.822 236 A HN 0.431 nan 8.150 nan 0.000 0.444 237 I N -0.032 120.486 120.570 -0.087 0.000 2.142 237 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 237 I C 2.527 178.622 176.117 -0.035 0.000 1.078 237 I CA 1.320 62.593 61.300 -0.044 0.000 1.343 237 I CB -1.423 36.654 38.000 0.128 0.000 1.046 237 I HN 0.154 nan 8.210 nan 0.000 0.405 238 V N 1.073 121.004 119.914 0.028 0.000 2.407 238 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 238 V C 2.488 178.577 176.094 -0.009 0.000 1.055 238 V CA 1.582 63.901 62.300 0.032 0.000 1.049 238 V CB -0.830 31.048 31.823 0.091 0.000 0.662 238 V HN 0.401 nan 8.190 nan 0.000 0.455 239 K N -0.114 120.263 120.400 -0.037 0.000 2.103 239 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 239 K C 2.012 178.573 176.600 -0.066 0.000 1.048 239 K CA 1.597 57.854 56.287 -0.051 0.000 0.930 239 K CB -0.318 32.140 32.500 -0.070 0.000 0.716 239 K HN 0.429 nan 8.250 nan 0.000 0.444 240 I N 0.826 121.334 120.570 -0.103 0.000 2.361 240 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 240 I C 2.130 178.221 176.117 -0.043 0.000 1.133 240 I CA 1.181 62.428 61.300 -0.088 0.000 1.413 240 I CB -0.251 37.679 38.000 -0.116 0.000 1.073 240 I HN 0.136 nan 8.210 nan 0.000 0.424 241 I N 0.477 121.027 120.570 -0.033 0.000 2.286 241 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 241 I C 2.555 178.665 176.117 -0.012 0.000 1.104 241 I CA 1.214 62.504 61.300 -0.017 0.000 1.397 241 I CB -0.374 37.618 38.000 -0.013 0.000 1.072 241 I HN 0.247 nan 8.210 nan 0.000 0.417 242 E N 2.204 122.397 120.200 -0.011 0.000 2.333 242 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 242 E C 1.489 178.085 176.600 -0.007 0.000 1.007 242 E CA 0.961 57.358 56.400 -0.005 0.000 0.845 242 E CB 0.137 29.836 29.700 -0.001 0.000 0.766 242 E HN 0.542 nan 8.360 nan 0.000 0.507 243 K N -1.074 119.318 120.400 -0.014 0.000 2.455 243 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 243 K C 0.250 176.844 176.600 -0.009 0.000 1.027 243 K CA -0.242 56.038 56.287 -0.012 0.000 1.113 243 K CB 0.552 33.042 32.500 -0.017 0.000 0.850 243 K HN -0.104 nan 8.250 nan 0.000 0.503 244 N N 1.046 119.742 118.700 -0.008 0.000 2.381 244 N HA 0.142 4.882 4.740 -0.000 0.000 0.257 244 N C 0.644 176.152 175.510 -0.003 0.000 1.409 244 N CA -0.042 53.005 53.050 -0.005 0.000 0.836 244 N CB 0.601 39.085 38.487 -0.005 0.000 1.384 244 N HN 0.111 nan 8.380 nan 0.000 0.490 245 L N 0.290 121.511 121.223 -0.002 0.000 2.131 245 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 245 L C 2.120 178.990 176.870 0.001 0.000 1.092 245 L CA 1.414 56.254 54.840 -0.001 0.000 0.759 245 L CB -0.180 41.880 42.059 0.001 0.000 0.903 245 L HN 0.145 nan 8.230 nan 0.000 0.435 246 A N -0.787 122.033 122.820 0.001 0.000 2.238 246 A HA 0.070 4.390 4.320 -0.000 0.000 0.208 246 A C 0.958 178.543 177.584 0.002 0.000 1.177 246 A CA 0.667 52.705 52.037 0.002 0.000 0.804 246 A CB -0.198 18.803 19.000 0.002 0.000 0.823 246 A HN 0.392 nan 8.150 nan 0.000 0.482 247 S N -1.745 113.956 115.700 0.001 0.000 2.293 247 S HA 0.419 4.889 4.470 -0.000 0.000 0.154 247 S C -2.344 172.257 174.600 0.002 0.000 1.602 247 S CA -0.918 57.283 58.200 0.002 0.000 1.260 247 S CB 1.123 64.325 63.200 0.002 0.000 1.270 247 S HN 0.004 nan 8.310 nan 0.000 0.416 248 P HA -0.185 nan 4.420 nan 0.000 0.216 248 P C 1.982 179.284 177.300 0.004 0.000 1.154 248 P CA 2.544 65.645 63.100 0.002 0.000 0.865 248 P CB 0.012 31.713 31.700 0.002 0.000 0.789 249 K N 0.262 120.665 120.400 0.005 0.000 2.026 249 K HA -0.210 4.109 4.320 -0.000 0.000 0.208 249 K C 2.168 178.773 176.600 0.009 0.000 1.048 249 K CA 1.977 58.269 56.287 0.007 0.000 0.929 249 K CB -1.870 30.634 32.500 0.006 0.000 0.713 249 K HN 0.266 nan 8.250 nan 0.000 0.439 250 Q N -0.946 118.858 119.800 0.007 0.000 2.226 250 Q HA -0.081 4.258 4.340 -0.000 0.000 0.204 250 Q C 2.271 178.277 176.000 0.009 0.000 0.975 250 Q CA 1.519 57.327 55.803 0.009 0.000 0.866 250 Q CB -0.144 28.597 28.738 0.006 0.000 0.915 250 Q HN 0.700 nan 8.270 nan 0.000 0.440 251 M N 0.076 119.680 119.600 0.007 0.000 2.059 251 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 251 M C 1.871 178.179 176.300 0.013 0.000 1.072 251 M CA 1.527 56.830 55.300 0.005 0.000 1.117 251 M CB -0.072 32.528 32.600 0.001 0.000 1.320 251 M HN 0.299 nan 8.290 nan 0.000 0.408 252 L N 0.053 121.284 121.223 0.014 0.000 2.046 252 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 252 L C 2.783 179.671 176.870 0.029 0.000 1.077 252 L CA 1.185 56.037 54.840 0.021 0.000 0.747 252 L CB -1.200 40.869 42.059 0.017 0.000 0.896 252 L HN 0.426 nan 8.230 nan 0.000 0.432 253 A N 0.109 122.943 122.820 0.024 0.000 1.883 253 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 253 A C 2.282 179.889 177.584 0.039 0.000 1.186 253 A CA 2.073 54.127 52.037 0.027 0.000 0.624 253 A CB -0.576 18.436 19.000 0.020 0.000 0.822 253 A HN 0.471 nan 8.150 nan 0.000 0.444 254 E N -0.381 119.841 120.200 0.037 0.000 2.150 254 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 254 E C 1.929 178.580 176.600 0.084 0.000 0.985 254 E CA 0.773 57.202 56.400 0.049 0.000 0.814 254 E CB -0.184 29.530 29.700 0.024 0.000 0.752 254 E HN 0.631 nan 8.360 nan 0.000 0.466 255 L N 0.378 121.646 121.223 0.074 0.000 2.046 255 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 255 L C 2.871 179.831 176.870 0.150 0.000 1.077 255 L CA 1.360 56.270 54.840 0.116 0.000 0.747 255 L CB -0.424 41.681 42.059 0.077 0.000 0.896 255 L HN 0.146 nan 8.230 nan 0.000 0.432 256 R N -0.222 120.335 120.500 0.095 0.000 2.081 256 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 256 R C 2.379 178.722 176.300 0.073 0.000 1.131 256 R CA 1.856 58.002 56.100 0.076 0.000 0.960 256 R CB -0.098 30.230 30.300 0.047 0.000 0.856 256 R HN 0.213 nan 8.270 nan 0.000 0.436 257 S N 0.343 116.092 115.700 0.082 0.000 2.356 257 S HA -0.144 4.325 4.470 -0.000 0.000 0.223 257 S C 1.432 176.081 174.600 0.081 0.000 1.032 257 S CA 1.334 59.573 58.200 0.066 0.000 1.005 257 S CB -0.452 62.790 63.200 0.070 0.000 0.867 257 S HN 0.377 nan 8.310 nan 0.000 0.449 258 F N 2.712 122.657 119.950 -0.008 0.000 2.046 258 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 258 F C 2.214 177.979 175.800 -0.058 0.000 1.123 258 F CA 1.293 59.283 58.000 -0.017 0.000 1.199 258 F CB -0.791 38.224 39.000 0.026 0.000 0.972 258 F HN -0.038 nan 8.300 nan 0.000 0.474 259 V N -0.605 119.346 119.914 0.063 0.000 2.332 259 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 259 V C 2.660 178.633 176.094 -0.201 0.000 1.055 259 V CA 2.071 64.359 62.300 -0.021 0.000 1.038 259 V CB -1.293 30.660 31.823 0.216 0.000 0.651 259 V HN 0.525 nan 8.190 nan 0.000 0.450 260 S N -0.306 115.330 115.700 -0.108 0.000 2.368 260 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 260 S C 2.097 176.578 174.600 -0.197 0.000 1.030 260 S CA 1.675 59.807 58.200 -0.114 0.000 0.999 260 S CB -0.305 62.862 63.200 -0.054 0.000 0.844 260 S HN 0.632 nan 8.310 nan 0.000 0.459 261 A N 1.742 124.413 122.820 -0.249 0.000 1.897 261 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 261 A C 2.266 179.602 177.584 -0.414 0.000 1.181 261 A CA 1.500 53.373 52.037 -0.274 0.000 0.620 261 A CB -0.551 18.306 19.000 -0.238 0.000 0.821 261 A HN 0.539 nan 8.150 nan 0.000 0.443 262 M N -0.422 118.757 119.600 -0.702 0.000 2.117 262 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 262 M C 2.055 177.878 176.300 -0.794 0.000 1.065 262 M CA 1.917 56.637 55.300 -0.968 0.000 1.114 262 M CB -1.047 30.446 32.600 -1.846 0.000 1.361 262 M HN 0.413 nan 8.290 nan 0.000 0.408 263 K N 0.935 120.942 120.400 -0.654 0.000 2.103 263 K HA 0.062 4.381 4.320 -0.000 0.000 0.204 263 K C 1.845 178.336 176.600 -0.181 0.000 1.052 263 K CA 1.574 57.684 56.287 -0.294 0.000 0.945 263 K CB -0.551 31.877 32.500 -0.119 0.000 0.722 263 K HN 0.199 nan 8.250 nan 0.000 0.443 264 A N 0.403 123.108 122.820 -0.191 0.000 2.019 264 A HA 0.013 4.332 4.320 -0.000 0.000 0.219 264 A C 2.252 179.765 177.584 -0.118 0.000 1.164 264 A CA 1.727 53.689 52.037 -0.126 0.000 0.644 264 A CB -0.783 18.147 19.000 -0.118 0.000 0.805 264 A HN 0.396 nan 8.150 nan 0.000 0.449 265 A N 0.127 122.851 122.820 -0.161 0.000 2.119 265 A HA 0.053 4.372 4.320 -0.000 0.000 0.217 265 A C 2.291 179.824 177.584 -0.085 0.000 1.153 265 A CA 1.691 53.653 52.037 -0.125 0.000 0.692 265 A CB -0.602 18.303 19.000 -0.159 0.000 0.799 265 A HN 0.895 nan 8.150 nan 0.000 0.458 266 S N -0.547 115.104 115.700 -0.081 0.000 2.501 266 S HA 0.127 4.596 4.470 -0.000 0.000 0.220 266 S C 1.081 175.673 174.600 -0.014 0.000 0.997 266 S CA -0.377 57.806 58.200 -0.028 0.000 0.919 266 S CB -0.089 63.115 63.200 0.006 0.000 0.778 266 S HN 0.566 nan 8.310 nan 0.000 0.523 267 R N 0.000 120.483 120.500 -0.028 0.000 2.786 267 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 267 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 267 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535