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 3og0_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N -0.035 120.122 120.200 -0.070 0.000 2.447 2 E HA 0.747 5.097 4.350 0.000 0.000 0.258 2 E C -1.525 174.993 176.600 -0.137 0.000 0.916 2 E CA -1.214 55.125 56.400 -0.101 0.000 0.846 2 E CB 2.064 31.722 29.700 -0.071 0.000 1.517 2 E HN 0.216 nan 8.360 nan 0.000 0.418 3 L N 1.788 122.922 121.223 -0.148 0.000 2.417 3 L HA 0.271 4.611 4.340 0.000 0.000 0.259 3 L C -1.274 175.533 176.870 -0.105 0.000 1.023 3 L CA -0.489 54.256 54.840 -0.158 0.000 0.901 3 L CB 1.318 43.235 42.059 -0.237 0.000 1.227 3 L HN 0.275 nan 8.230 nan 0.000 0.454 4 V N 4.816 124.682 119.914 -0.081 0.000 2.694 4 V HA 0.004 4.124 4.120 0.000 0.000 0.306 4 V C 1.134 177.190 176.094 -0.063 0.000 1.054 4 V CA 0.198 62.461 62.300 -0.061 0.000 1.161 4 V CB 0.367 32.160 31.823 -0.049 0.000 0.916 4 V HN 0.565 nan 8.190 nan 0.000 0.490 5 L N 4.003 125.193 121.223 -0.055 0.000 2.682 5 L HA 0.269 4.609 4.340 0.000 0.000 0.209 5 L C 1.943 178.775 176.870 -0.062 0.000 1.195 5 L CA -0.295 54.510 54.840 -0.057 0.000 0.869 5 L CB -0.112 41.921 42.059 -0.042 0.000 1.599 5 L HN 0.675 nan 8.230 nan 0.000 0.518 6 K N 0.451 120.808 120.400 -0.073 0.000 1.988 6 K HA -0.235 4.085 4.320 0.000 0.000 0.221 6 K C 0.425 176.995 176.600 -0.052 0.000 1.053 6 K CA 2.704 58.942 56.287 -0.081 0.000 0.959 6 K CB -0.055 32.390 32.500 -0.092 0.000 0.728 6 K HN 0.912 nan 8.250 nan 0.000 0.447 7 D N -3.117 117.262 120.400 -0.034 0.000 2.489 7 D HA 0.125 4.765 4.640 0.000 0.000 0.343 7 D C 0.862 177.153 176.300 -0.015 0.000 1.295 7 D CA 0.324 54.310 54.000 -0.023 0.000 0.908 7 D CB -0.240 40.550 40.800 -0.018 0.000 1.382 7 D HN 0.249 nan 8.370 nan 0.000 0.468 8 A N 0.675 123.487 122.820 -0.013 0.000 2.066 8 A HA 0.019 4.339 4.320 0.000 0.000 0.218 8 A C 1.707 179.284 177.584 -0.012 0.000 1.157 8 A CA 1.717 53.750 52.037 -0.008 0.000 0.670 8 A CB -0.455 18.544 19.000 -0.002 0.000 0.804 8 A HN 0.153 nan 8.150 nan 0.000 0.453 9 Q N -1.504 118.285 119.800 -0.019 0.000 2.348 9 Q HA -0.220 4.120 4.340 0.000 0.000 0.221 9 Q C 1.057 177.044 176.000 -0.021 0.000 0.735 9 Q CA 1.408 57.198 55.803 -0.022 0.000 1.351 9 Q CB -2.527 26.200 28.738 -0.017 0.000 1.640 9 Q HN 0.522 nan 8.270 nan 0.000 0.667 10 S N -0.449 115.239 115.700 -0.019 0.000 2.469 10 S HA 0.243 4.713 4.470 0.000 0.000 0.238 10 S C 1.076 175.661 174.600 -0.025 0.000 0.998 10 S CA 1.030 59.220 58.200 -0.017 0.000 0.957 10 S CB -0.717 62.476 63.200 -0.012 0.000 0.764 10 S HN 1.342 nan 8.310 nan 0.000 0.514 11 A N 0.103 122.903 122.820 -0.034 0.000 6.500 11 A HA -0.124 4.196 4.320 0.000 0.000 0.250 11 A C 0.405 177.960 177.584 -0.049 0.000 2.143 11 A CA 0.852 52.861 52.037 -0.046 0.000 0.705 11 A CB -1.207 17.766 19.000 -0.045 0.000 1.015 11 A HN 0.786 nan 8.150 nan 0.000 0.374 12 L N -2.355 118.829 121.223 -0.064 0.000 3.712 12 L HA 0.370 4.710 4.340 0.000 0.000 0.357 12 L C 0.553 177.380 176.870 -0.071 0.000 1.071 12 L CA 2.434 57.237 54.840 -0.062 0.000 1.346 12 L CB -0.194 41.822 42.059 -0.072 0.000 1.923 12 L HN 2.061 nan 8.230 nan 0.000 0.621 13 T N 0.286 114.785 114.554 -0.092 0.000 0.609 13 T HA 0.000 4.350 4.350 0.000 0.000 0.766 13 T C -0.531 174.104 174.700 -0.109 0.000 0.991 13 T CA 0.755 62.803 62.100 -0.086 0.000 4.041 13 T CB -1.174 67.666 68.868 -0.048 0.000 2.283 13 T HN 0.801 nan 8.240 nan 0.000 0.395 14 V N 1.238 121.063 119.914 -0.149 0.000 2.604 14 V HA 0.913 5.033 4.120 0.000 0.000 0.305 14 V C 0.668 176.754 176.094 -0.013 0.000 1.043 14 V CA -0.497 61.716 62.300 -0.145 0.000 0.888 14 V CB 2.121 33.636 31.823 -0.513 0.000 0.995 14 V HN 1.251 nan 8.190 nan 0.000 0.429 15 S N 1.338 117.076 115.700 0.064 0.000 2.552 15 S HA 0.068 4.537 4.470 0.000 0.000 0.289 15 S C 0.848 175.515 174.600 0.112 0.000 1.304 15 S CA 0.538 58.784 58.200 0.076 0.000 1.063 15 S CB 0.867 64.113 63.200 0.077 0.000 0.848 15 S HN 1.110 nan 8.310 nan 0.000 0.499 16 E N 2.342 122.587 120.200 0.075 0.000 2.396 16 E HA -0.137 4.213 4.350 0.000 0.000 0.200 16 E C 1.601 178.250 176.600 0.081 0.000 1.023 16 E CA 1.718 58.164 56.400 0.078 0.000 0.857 16 E CB -0.499 29.229 29.700 0.048 0.000 0.775 16 E HN 0.920 nan 8.360 nan 0.000 0.525 17 T N -3.090 111.510 114.554 0.078 0.000 2.739 17 T HA -0.128 4.222 4.350 0.000 0.000 0.246 17 T C 1.957 176.685 174.700 0.047 0.000 1.058 17 T CA 1.400 63.532 62.100 0.054 0.000 1.184 17 T CB -1.156 67.738 68.868 0.043 0.000 0.887 17 T HN 0.196 nan 8.240 nan 0.000 0.408 18 T N -1.083 113.506 114.554 0.059 0.000 3.284 18 T HA 0.299 4.649 4.350 0.000 0.000 0.252 18 T C -0.316 174.306 174.700 -0.131 0.000 1.144 18 T CA -0.359 61.726 62.100 -0.025 0.000 1.021 18 T CB -1.015 67.849 68.868 -0.007 0.000 0.984 18 T HN 0.312 nan 8.240 nan 0.000 0.545 19 F N 0.455 120.407 119.950 0.003 0.000 2.915 19 F HA 0.551 5.078 4.527 0.000 0.000 0.350 19 F C 0.459 176.261 175.800 0.002 0.000 1.248 19 F CA -0.549 57.452 58.000 0.001 0.000 1.084 19 F CB 1.761 40.759 39.000 -0.003 0.000 1.391 19 F HN 0.241 nan 8.300 nan 0.000 0.548 20 G N 3.515 112.406 108.800 0.152 0.000 3.035 20 G HA2 0.076 4.036 3.960 0.000 0.000 0.214 20 G HA3 0.076 4.036 3.960 0.000 0.000 0.214 20 G C -0.974 173.961 174.900 0.058 0.000 1.063 20 G CA -0.587 44.574 45.100 0.102 0.000 1.109 20 G HN 0.764 nan 8.290 nan 0.000 0.563 21 R N -0.633 119.892 120.500 0.042 0.000 2.781 21 R HA 0.750 5.090 4.340 0.000 0.000 0.269 21 R C -0.771 175.562 176.300 0.055 0.000 1.025 21 R CA -1.154 54.968 56.100 0.037 0.000 0.914 21 R CB 0.827 31.139 30.300 0.019 0.000 1.236 21 R HN 0.014 nan 8.270 nan 0.000 0.465 22 D N 0.215 120.650 120.400 0.059 0.000 2.312 22 D HA 0.007 4.647 4.640 0.000 0.000 0.244 22 D C -0.687 175.713 176.300 0.167 0.000 1.328 22 D CA 0.341 54.395 54.000 0.091 0.000 0.965 22 D CB 0.255 41.090 40.800 0.059 0.000 1.140 22 D HN 0.338 nan 8.370 nan 0.000 0.523 23 F N 1.075 121.017 119.950 -0.013 0.000 2.453 23 F HA 0.224 4.751 4.527 0.000 0.000 0.358 23 F C -0.283 175.511 175.800 -0.010 0.000 1.129 23 F CA -0.961 57.030 58.000 -0.015 0.000 1.200 23 F CB -0.316 38.678 39.000 -0.011 0.000 1.431 23 F HN -0.071 nan 8.300 nan 0.000 0.503 24 N N 4.340 122.891 118.700 -0.247 0.000 2.416 24 N HA -0.087 4.653 4.740 0.000 0.000 0.291 24 N C 1.452 176.652 175.510 -0.517 0.000 1.257 24 N CA 0.421 53.294 53.050 -0.294 0.000 1.043 24 N CB 0.184 38.581 38.487 -0.149 0.000 1.441 24 N HN 0.753 nan 8.380 nan 0.000 0.490 25 E N 1.662 121.479 120.200 -0.638 0.000 2.160 25 E HA -0.200 4.150 4.350 0.000 0.000 0.195 25 E C 1.340 177.782 176.600 -0.263 0.000 0.991 25 E CA 1.065 57.101 56.400 -0.607 0.000 0.810 25 E CB 0.250 29.717 29.700 -0.389 0.000 0.742 25 E HN 0.620 nan 8.360 nan 0.000 0.466 26 A N 0.188 122.899 122.820 -0.181 0.000 2.021 26 A HA -0.032 4.288 4.320 0.000 0.000 0.216 26 A C 1.907 179.474 177.584 -0.029 0.000 1.163 26 A CA 0.431 52.423 52.037 -0.074 0.000 0.676 26 A CB -0.107 18.852 19.000 -0.069 0.000 0.818 26 A HN 0.312 nan 8.150 nan 0.000 0.453 27 L N 0.239 121.417 121.223 -0.074 0.000 2.249 27 L HA 0.027 4.367 4.340 0.000 0.000 0.207 27 L C 2.342 179.190 176.870 -0.037 0.000 1.090 27 L CA 1.943 56.756 54.840 -0.046 0.000 0.802 27 L CB -0.200 41.825 42.059 -0.057 0.000 0.947 27 L HN 0.278 nan 8.230 nan 0.000 0.453 28 V N -2.711 117.157 119.914 -0.078 0.000 2.488 28 V HA -0.191 3.929 4.120 0.000 0.000 0.246 28 V C 2.469 178.569 176.094 0.010 0.000 1.046 28 V CA 1.858 64.132 62.300 -0.042 0.000 1.053 28 V CB -1.348 30.440 31.823 -0.059 0.000 0.679 28 V HN 0.633 nan 8.190 nan 0.000 0.458 29 H N 0.139 119.166 119.070 -0.073 0.000 2.524 29 H HA 0.022 4.578 4.556 -0.000 0.000 0.282 29 H C 2.218 177.544 175.328 -0.003 0.000 1.016 29 H CA 1.645 57.674 56.048 -0.030 0.000 1.270 29 H CB 0.086 29.819 29.762 -0.048 0.000 1.394 29 H HN 0.616 nan 8.280 nan 0.000 0.568 30 Q N 0.512 120.342 119.800 0.050 0.000 2.451 30 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 30 Q C 1.237 177.248 176.000 0.019 0.000 0.947 30 Q CA 0.925 56.748 55.803 0.034 0.000 0.937 30 Q CB 0.474 29.238 28.738 0.044 0.000 1.025 30 Q HN 0.532 nan 8.270 nan 0.000 0.511 31 V N -3.367 116.560 119.914 0.020 0.000 3.556 31 V HA 0.118 4.237 4.120 0.000 0.000 0.287 31 V C 1.414 177.573 176.094 0.108 0.000 1.422 31 V CA 0.491 62.839 62.300 0.081 0.000 1.038 31 V CB 0.440 32.329 31.823 0.111 0.000 0.850 31 V HN 0.202 nan 8.190 nan 0.000 0.437 32 V N -2.454 117.459 119.914 -0.001 0.000 2.795 32 V HA 0.231 4.351 4.120 0.000 0.000 0.243 32 V C 2.100 178.165 176.094 -0.048 0.000 1.069 32 V CA 1.392 63.679 62.300 -0.021 0.000 1.089 32 V CB 0.013 31.780 31.823 -0.095 0.000 0.756 32 V HN 0.209 nan 8.190 nan 0.000 0.471 33 V N 0.993 120.802 119.914 -0.175 0.000 3.052 33 V HA 0.228 4.348 4.120 0.000 0.000 0.254 33 V C 2.814 178.901 176.094 -0.011 0.000 1.100 33 V CA 1.468 63.692 62.300 -0.128 0.000 1.112 33 V CB -0.089 31.596 31.823 -0.230 0.000 0.738 33 V HN 0.598 nan 8.190 nan 0.000 0.469 34 A N -1.542 121.287 122.820 0.014 0.000 2.167 34 A HA -0.094 4.226 4.320 0.000 0.000 0.214 34 A C 1.955 179.582 177.584 0.071 0.000 1.151 34 A CA 0.769 52.830 52.037 0.041 0.000 0.735 34 A CB -0.424 18.597 19.000 0.035 0.000 0.802 34 A HN 0.569 nan 8.150 nan 0.000 0.467 35 Y N 0.136 120.432 120.300 -0.006 0.000 2.314 35 Y HA 0.196 4.746 4.550 0.000 0.000 0.294 35 Y C 2.484 178.387 175.900 0.005 0.000 1.119 35 Y CA 0.462 58.570 58.100 0.013 0.000 1.179 35 Y CB -0.372 38.103 38.460 0.024 0.000 1.025 35 Y HN 0.283 nan 8.280 nan 0.000 0.541 36 A N 0.675 123.636 122.820 0.235 0.000 2.131 36 A HA 0.130 4.450 4.320 0.000 0.000 0.220 36 A C 1.557 179.186 177.584 0.076 0.000 1.158 36 A CA 0.897 53.016 52.037 0.136 0.000 0.665 36 A CB -1.312 17.722 19.000 0.057 0.000 0.795 36 A HN 0.383 nan 8.150 nan 0.000 0.460 37 A N -2.677 120.178 122.820 0.058 0.000 2.304 37 A HA 0.516 4.836 4.320 0.000 0.000 0.271 37 A C 1.759 179.347 177.584 0.006 0.000 1.091 37 A CA 0.376 52.435 52.037 0.037 0.000 0.812 37 A CB -0.128 18.900 19.000 0.046 0.000 1.056 37 A HN 1.878 nan 8.150 nan 0.000 0.489 38 G N -0.069 108.744 108.800 0.021 0.000 2.779 38 G HA2 -0.171 3.789 3.960 0.000 0.000 0.230 38 G HA3 -0.171 3.789 3.960 0.000 0.000 0.230 38 G C 1.448 176.354 174.900 0.010 0.000 1.243 38 G CA 1.331 46.426 45.100 -0.008 0.000 0.769 38 G HN 2.031 nan 8.290 nan 0.000 0.516 39 A N 0.290 123.123 122.820 0.023 0.000 2.119 39 A HA 0.456 4.776 4.320 0.000 0.000 0.216 39 A C 1.559 179.160 177.584 0.028 0.000 1.152 39 A CA 1.891 53.958 52.037 0.050 0.000 0.708 39 A CB -0.107 18.956 19.000 0.107 0.000 0.805 39 A HN 0.968 nan 8.150 nan 0.000 0.460 40 R N 0.783 121.288 120.500 0.008 0.000 2.235 40 R HA 0.318 4.658 4.340 0.000 0.000 0.338 40 R C 0.646 176.954 176.300 0.013 0.000 1.087 40 R CA -0.075 55.991 56.100 -0.056 0.000 0.948 40 R CB -0.190 30.012 30.300 -0.163 0.000 1.099 40 R HN 0.564 nan 8.270 nan 0.000 0.483 41 Q N 2.844 122.661 119.800 0.028 0.000 1.596 41 Q HA 0.079 4.419 4.340 0.000 0.000 0.476 41 Q C 0.313 176.437 176.000 0.206 0.000 0.959 41 Q CA 2.188 58.045 55.803 0.089 0.000 0.901 41 Q CB -0.024 28.747 28.738 0.056 0.000 0.932 41 Q HN 0.812 nan 8.270 nan 0.000 0.389 42 G N -1.882 107.031 108.800 0.188 0.000 2.060 42 G HA2 -0.096 3.864 3.960 0.000 0.000 0.060 42 G HA3 -0.096 3.864 3.960 0.000 0.000 0.060 42 G C -0.569 174.413 174.900 0.136 0.000 0.724 42 G CA 0.562 45.827 45.100 0.276 0.000 1.129 42 G HN 1.053 nan 8.290 nan 0.000 0.374 43 T N 0.367 114.969 114.554 0.080 0.000 3.177 43 T HA -0.147 4.203 4.350 0.000 0.000 0.439 43 T C -0.131 174.601 174.700 0.053 0.000 0.771 43 T CA 1.449 63.580 62.100 0.052 0.000 2.254 43 T CB -1.474 67.420 68.868 0.044 0.000 1.667 43 T HN 0.855 nan 8.240 nan 0.000 0.619 44 R N 1.502 122.031 120.500 0.049 0.000 2.346 44 R HA 0.827 5.167 4.340 0.000 0.000 0.311 44 R C 1.160 177.481 176.300 0.035 0.000 0.983 44 R CA -0.050 56.078 56.100 0.047 0.000 0.880 44 R CB 1.587 31.919 30.300 0.053 0.000 1.100 44 R HN 0.699 nan 8.270 nan 0.000 0.453 45 A N 2.417 125.257 122.820 0.033 0.000 3.951 45 A HA 0.187 4.507 4.320 0.000 0.000 0.167 45 A C -0.404 177.198 177.584 0.030 0.000 1.664 45 A CA 0.496 52.549 52.037 0.028 0.000 1.093 45 A CB -0.116 18.900 19.000 0.025 0.000 1.149 45 A HN 0.639 nan 8.150 nan 0.000 0.424 46 Q N -1.851 117.967 119.800 0.030 0.000 3.236 46 Q HA -0.076 4.264 4.340 0.000 0.000 0.024 46 Q C -1.363 174.652 176.000 0.025 0.000 1.713 46 Q CA 0.789 56.612 55.803 0.032 0.000 0.236 46 Q CB -0.756 28.007 28.738 0.043 0.000 0.735 46 Q HN 0.766 nan 8.270 nan 0.000 0.322 47 K N 0.916 121.328 120.400 0.021 0.000 2.501 47 K HA 0.529 4.849 4.320 0.000 0.000 0.252 47 K C 0.162 176.762 176.600 0.000 0.000 0.934 47 K CA -0.258 56.035 56.287 0.011 0.000 0.797 47 K CB 1.958 34.463 32.500 0.009 0.000 1.270 47 K HN 0.788 nan 8.250 nan 0.000 0.431 48 T N -1.159 113.388 114.554 -0.011 0.000 2.801 48 T HA 0.095 4.445 4.350 0.000 0.000 0.324 48 T C 0.918 175.592 174.700 -0.044 0.000 1.088 48 T CA -0.510 61.567 62.100 -0.037 0.000 0.975 48 T CB 0.254 69.097 68.868 -0.042 0.000 1.316 48 T HN 0.727 nan 8.240 nan 0.000 0.533 49 R N -0.129 120.331 120.500 -0.068 0.000 2.541 49 R HA 0.559 4.899 4.340 0.000 0.000 0.245 49 R C 0.957 177.222 176.300 -0.059 0.000 1.154 49 R CA 0.285 56.343 56.100 -0.070 0.000 1.179 49 R CB -0.568 29.675 30.300 -0.096 0.000 1.189 49 R HN 0.581 nan 8.270 nan 0.000 0.526 50 A N 0.381 123.176 122.820 -0.042 0.000 1.937 50 A HA 0.123 4.443 4.320 0.000 0.000 0.198 50 A C 1.462 179.034 177.584 -0.020 0.000 1.635 50 A CA -0.379 51.639 52.037 -0.032 0.000 1.111 50 A CB 0.350 19.333 19.000 -0.028 0.000 1.165 50 A HN 0.202 nan 8.150 nan 0.000 0.460 51 E N 0.790 120.981 120.200 -0.016 0.000 2.274 51 E HA 0.004 4.354 4.350 0.000 0.000 0.194 51 E C 0.366 176.964 176.600 -0.004 0.000 0.996 51 E CA 0.471 56.867 56.400 -0.007 0.000 0.840 51 E CB -0.460 29.239 29.700 -0.002 0.000 0.772 51 E HN 0.347 nan 8.360 nan 0.000 0.491 52 V N 2.377 122.286 119.914 -0.008 0.000 2.599 52 V HA 0.021 4.141 4.120 0.000 0.000 0.300 52 V C 0.753 176.846 176.094 -0.001 0.000 1.034 52 V CA 0.418 62.718 62.300 -0.001 0.000 1.115 52 V CB 0.729 32.551 31.823 -0.003 0.000 0.934 52 V HN 0.136 nan 8.190 nan 0.000 0.485 53 T N 2.413 116.972 114.554 0.008 0.000 2.940 53 T HA 0.796 5.146 4.350 0.000 0.000 0.288 53 T C 0.638 175.347 174.700 0.015 0.000 1.045 53 T CA 0.514 62.619 62.100 0.008 0.000 1.018 53 T CB 1.902 70.775 68.868 0.008 0.000 1.151 53 T HN 1.187 nan 8.240 nan 0.000 0.529 54 G N 1.176 109.985 108.800 0.014 0.000 3.826 54 G HA2 0.199 4.159 3.960 0.000 0.000 0.194 54 G HA3 0.199 4.159 3.960 0.000 0.000 0.194 54 G C 0.350 175.259 174.900 0.016 0.000 2.087 54 G CA 0.713 45.825 45.100 0.020 0.000 1.230 54 G HN 1.948 nan 8.290 nan 0.000 0.393 55 S N -2.059 113.648 115.700 0.011 0.000 3.856 55 S HA 0.573 5.043 4.470 0.000 0.000 0.290 55 S C 0.566 175.166 174.600 -0.000 0.000 1.095 55 S CA 0.941 59.145 58.200 0.008 0.000 1.307 55 S CB 0.664 63.873 63.200 0.014 0.000 1.721 55 S HN 2.041 nan 8.310 nan 0.000 0.462 56 G N 0.571 109.373 108.800 0.003 0.000 5.129 56 G HA2 0.323 4.283 3.960 0.000 0.000 0.253 56 G HA3 0.323 4.283 3.960 0.000 0.000 0.253 56 G C -0.623 174.284 174.900 0.012 0.000 0.912 56 G CA -0.404 44.696 45.100 -0.001 0.000 0.729 56 G HN 0.383 nan 8.290 nan 0.000 0.373 57 K N 0.952 121.363 120.400 0.018 0.000 2.326 57 K HA 0.391 4.711 4.320 0.000 0.000 0.275 57 K C -0.431 176.196 176.600 0.045 0.000 1.018 57 K CA -0.001 56.310 56.287 0.040 0.000 0.962 57 K CB 1.439 33.964 32.500 0.042 0.000 0.953 57 K HN 0.025 nan 8.250 nan 0.000 0.475 58 K N 3.493 123.963 120.400 0.117 0.000 2.483 58 K HA 0.333 4.653 4.320 0.000 0.000 0.256 58 K C -2.587 174.149 176.600 0.227 0.000 0.961 58 K CA -1.824 54.576 56.287 0.189 0.000 0.873 58 K CB 1.335 34.108 32.500 0.456 0.000 1.107 58 K HN 0.212 nan 8.250 nan 0.000 0.432 59 P HA 0.265 nan 4.420 nan 0.000 0.281 59 P C -0.822 176.234 177.300 -0.407 0.000 1.252 59 P CA -0.361 62.673 63.100 -0.109 0.000 0.778 59 P CB 0.604 32.252 31.700 -0.088 0.000 0.895 60 W N 1.030 122.347 121.300 0.029 0.000 4.447 60 W HA 0.415 5.075 4.660 0.000 0.000 0.459 60 W C 0.805 177.337 176.519 0.023 0.000 3.345 60 W CA -0.348 57.010 57.345 0.022 0.000 1.140 60 W CB 0.068 29.532 29.460 0.006 0.000 2.114 60 W HN 0.026 nan 8.180 nan 0.000 0.402 61 R N 0.949 121.669 120.500 0.367 0.000 3.804 61 R HA -0.204 4.136 4.340 0.000 0.000 0.459 61 R C 0.915 177.344 176.300 0.214 0.000 1.009 61 R CA 1.291 57.513 56.100 0.202 0.000 1.210 61 R CB -1.949 28.430 30.300 0.130 0.000 1.860 61 R HN 0.759 nan 8.270 nan 0.000 0.526 62 Q N 0.941 120.969 119.800 0.380 0.000 2.691 62 Q HA -0.252 4.088 4.340 0.000 0.000 0.505 62 Q C -0.427 175.685 176.000 0.188 0.000 0.519 62 Q CA 2.397 58.428 55.803 0.381 0.000 1.006 62 Q CB -0.213 28.769 28.738 0.406 0.000 1.768 62 Q HN 0.136 nan 8.270 nan 0.000 1.105 63 K N 0.883 121.365 120.400 0.136 0.000 2.320 63 K HA 0.017 4.337 4.320 0.000 0.000 0.273 63 K C 0.365 177.006 176.600 0.068 0.000 1.146 63 K CA 1.251 57.589 56.287 0.084 0.000 1.144 63 K CB -0.516 32.017 32.500 0.055 0.000 0.878 63 K HN 0.720 nan 8.250 nan 0.000 0.458 64 G N 1.679 110.516 108.800 0.062 0.000 2.370 64 G HA2 -0.188 3.772 3.960 0.000 0.000 0.174 64 G HA3 -0.188 3.772 3.960 0.000 0.000 0.174 64 G C 0.209 175.135 174.900 0.044 0.000 1.002 64 G CA 0.031 45.160 45.100 0.047 0.000 0.730 64 G HN 0.592 nan 8.290 nan 0.000 0.497 65 T N -0.696 113.889 114.554 0.052 0.000 2.932 65 T HA 0.589 4.939 4.350 0.000 0.000 0.289 65 T C 1.830 176.548 174.700 0.031 0.000 1.039 65 T CA 0.752 62.877 62.100 0.041 0.000 1.024 65 T CB 1.112 70.010 68.868 0.049 0.000 1.090 65 T HN 0.886 nan 8.240 nan 0.000 0.496 66 G N 2.968 111.780 108.800 0.020 0.000 2.599 66 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 66 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 66 G C 0.668 175.574 174.900 0.010 0.000 1.193 66 G CA 1.352 46.459 45.100 0.012 0.000 0.778 66 G HN 0.937 nan 8.290 nan 0.000 0.589 67 R N 0.312 120.815 120.500 0.005 0.000 2.734 67 R HA 0.483 4.823 4.340 0.000 0.000 0.266 67 R C -0.214 176.086 176.300 0.001 0.000 1.044 67 R CA 0.470 56.568 56.100 -0.004 0.000 1.128 67 R CB 0.499 30.790 30.300 -0.015 0.000 1.010 67 R HN 0.179 nan 8.270 nan 0.000 0.461 68 A N 3.023 125.842 122.820 -0.002 0.000 2.478 68 A HA 0.415 4.735 4.320 0.000 0.000 0.327 68 A C 0.344 177.910 177.584 -0.030 0.000 1.431 68 A CA -0.471 51.570 52.037 0.008 0.000 1.014 68 A CB -0.237 18.776 19.000 0.020 0.000 1.143 68 A HN 0.929 nan 8.150 nan 0.000 0.532 69 R N 0.816 121.295 120.500 -0.034 0.000 2.921 69 R HA -0.289 4.051 4.340 0.000 0.000 0.193 69 R C 0.776 176.618 176.300 -0.763 0.000 0.860 69 R CA 2.827 58.830 56.100 -0.162 0.000 1.474 69 R CB -1.636 28.677 30.300 0.020 0.000 0.643 69 R HN 2.067 nan 8.270 nan 0.000 0.634 70 S N -1.209 114.165 115.700 -0.544 0.000 4.051 70 S HA -0.097 4.373 4.470 0.000 0.000 0.447 70 S C 0.870 174.857 174.600 -1.022 0.000 0.867 70 S CA 1.526 59.363 58.200 -0.606 0.000 1.246 70 S CB -1.442 61.524 63.200 -0.391 0.000 0.825 70 S HN 1.063 nan 8.310 nan 0.000 0.579 71 G N 1.196 109.637 108.800 -0.598 0.000 2.446 71 G HA2 0.168 4.128 3.960 0.000 0.000 0.217 71 G HA3 0.168 4.128 3.960 0.000 0.000 0.217 71 G C 0.547 175.371 174.900 -0.126 0.000 1.168 71 G CA 1.059 46.118 45.100 -0.067 0.000 0.771 71 G HN 1.671 nan 8.290 nan 0.000 0.551 72 S N -1.834 113.618 115.700 -0.414 0.000 2.546 72 S HA 0.402 4.872 4.470 0.000 0.000 0.274 72 S C -0.053 174.070 174.600 -0.796 0.000 1.121 72 S CA -0.769 57.188 58.200 -0.404 0.000 0.887 72 S CB 1.678 64.725 63.200 -0.255 0.000 1.094 72 S HN 0.141 nan 8.310 nan 0.000 0.474 73 I N 3.320 123.568 120.570 -0.537 0.000 3.551 73 I HA 0.259 4.429 4.170 0.000 0.000 0.307 73 I C 1.015 176.820 176.117 -0.520 0.000 1.215 73 I CA 1.039 62.018 61.300 -0.535 0.000 1.195 73 I CB -0.529 37.457 38.000 -0.024 0.000 0.998 73 I HN 0.651 nan 8.210 nan 0.000 0.510 74 K N -0.816 119.239 120.400 -0.576 0.000 2.538 74 K HA 0.197 4.517 4.320 0.000 0.000 0.215 74 K C 0.792 177.274 176.600 -0.195 0.000 1.345 74 K CA 0.277 56.417 56.287 -0.245 0.000 0.985 74 K CB 0.420 32.840 32.500 -0.133 0.000 1.116 74 K HN 0.343 nan 8.250 nan 0.000 0.582 75 S N 1.962 117.465 115.700 -0.328 0.000 2.554 75 S HA 0.005 4.475 4.470 0.000 0.000 0.290 75 S C -1.924 172.676 174.600 0.000 0.000 1.309 75 S CA -0.766 57.333 58.200 -0.167 0.000 1.047 75 S CB 0.445 63.521 63.200 -0.206 0.000 0.828 75 S HN -0.120 nan 8.310 nan 0.000 0.509 76 P HA -0.057 nan 4.420 nan 0.000 0.221 76 P C 1.153 178.513 177.300 0.100 0.000 1.145 76 P CA 0.737 63.859 63.100 0.038 0.000 0.795 76 P CB -0.154 31.535 31.700 -0.019 0.000 0.775 77 I N -3.643 117.006 120.570 0.131 0.000 2.916 77 I HA -0.104 4.066 4.170 0.000 0.000 0.267 77 I C 1.426 177.704 176.117 0.269 0.000 1.263 77 I CA 0.481 61.885 61.300 0.172 0.000 1.471 77 I CB -1.196 36.911 38.000 0.179 0.000 1.089 77 I HN 0.092 nan 8.210 nan 0.000 0.468 78 W N 2.319 123.597 121.300 -0.037 0.000 2.030 78 W HA 0.167 4.827 4.660 -0.000 0.000 0.371 78 W C 1.533 178.035 176.519 -0.029 0.000 1.456 78 W CA -0.651 56.671 57.345 -0.038 0.000 1.570 78 W CB 1.213 30.648 29.460 -0.042 0.000 1.249 78 W HN -0.049 nan 8.180 nan 0.000 0.677 79 R N -0.018 120.422 120.500 -0.101 0.000 1.575 79 R HA 0.038 4.378 4.340 0.000 0.000 0.094 79 R C 0.224 176.579 176.300 0.093 0.000 0.590 79 R CA 0.264 56.339 56.100 -0.042 0.000 1.957 79 R CB -0.636 29.581 30.300 -0.138 0.000 0.778 79 R HN 0.480 nan 8.270 nan 0.000 0.730 80 S N 0.315 116.051 115.700 0.060 0.000 3.739 80 S HA -0.170 4.300 4.470 0.000 0.000 0.205 80 S C 0.320 174.992 174.600 0.120 0.000 0.611 80 S CA 0.847 59.103 58.200 0.093 0.000 1.381 80 S CB -1.948 61.321 63.200 0.114 0.000 1.448 80 S HN 1.023 nan 8.310 nan 0.000 0.358 81 G N 1.165 110.013 108.800 0.080 0.000 2.894 81 G HA2 0.321 4.281 3.960 0.000 0.000 0.247 81 G HA3 0.321 4.281 3.960 0.000 0.000 0.247 81 G C 0.481 175.427 174.900 0.076 0.000 1.442 81 G CA 0.034 45.173 45.100 0.065 0.000 0.897 81 G HN 2.299 nan 8.290 nan 0.000 0.550 82 G N -2.492 106.333 108.800 0.041 0.000 2.756 82 G HA2 0.301 4.261 3.960 0.000 0.000 0.151 82 G HA3 0.301 4.261 3.960 0.000 0.000 0.151 82 G C -0.151 174.754 174.900 0.008 0.000 1.071 82 G CA 0.284 45.396 45.100 0.020 0.000 0.881 82 G HN 1.840 nan 8.290 nan 0.000 0.517 83 V N 1.460 121.376 119.914 0.002 0.000 2.479 83 V HA 0.230 4.350 4.120 0.000 0.000 0.281 83 V C 2.037 178.105 176.094 -0.043 0.000 1.031 83 V CA 0.914 63.218 62.300 0.008 0.000 1.038 83 V CB 0.707 32.546 31.823 0.026 0.000 0.981 83 V HN 0.619 nan 8.190 nan 0.000 0.478 84 T N 3.856 118.378 114.554 -0.054 0.000 2.684 84 T HA -0.135 4.215 4.350 0.000 0.000 0.267 84 T C 0.821 175.203 174.700 -0.531 0.000 1.036 84 T CA 1.997 63.938 62.100 -0.265 0.000 1.148 84 T CB -0.252 68.521 68.868 -0.158 0.000 0.863 84 T HN 0.573 nan 8.240 nan 0.000 0.436 85 F N 0.601 120.559 119.950 0.014 0.000 2.791 85 F HA 0.608 5.135 4.527 0.000 0.000 0.316 85 F C 0.871 176.678 175.800 0.011 0.000 1.134 85 F CA -1.346 56.661 58.000 0.011 0.000 1.222 85 F CB -0.169 38.838 39.000 0.012 0.000 1.034 85 F HN 0.030 nan 8.300 nan 0.000 0.516 86 A N 1.740 124.629 122.820 0.116 0.000 2.422 86 A HA 0.197 4.517 4.320 0.000 0.000 0.299 86 A C 0.773 178.410 177.584 0.087 0.000 0.872 86 A CA 0.745 52.831 52.037 0.082 0.000 1.207 86 A CB -0.697 18.327 19.000 0.040 0.000 0.708 86 A HN 0.505 nan 8.150 nan 0.000 0.356 87 A N 5.175 128.043 122.820 0.079 0.000 2.331 87 A HA 0.599 4.919 4.320 0.000 0.000 0.283 87 A C 0.858 178.467 177.584 0.042 0.000 1.142 87 A CA -0.689 51.385 52.037 0.061 0.000 0.812 87 A CB 0.314 19.348 19.000 0.057 0.000 1.074 87 A HN 0.864 nan 8.150 nan 0.000 0.497 88 R N 1.467 121.984 120.500 0.029 0.000 2.571 88 R HA 0.332 4.672 4.340 0.000 0.000 0.259 88 R C -2.520 173.787 176.300 0.012 0.000 1.226 88 R CA -2.043 54.068 56.100 0.018 0.000 1.157 88 R CB -1.297 29.009 30.300 0.010 0.000 1.220 88 R HN 0.400 nan 8.270 nan 0.000 0.605 89 P HA -0.086 nan 4.420 nan 0.000 0.266 89 P C -0.529 176.756 177.300 -0.025 0.000 1.180 89 P CA 0.587 63.689 63.100 0.004 0.000 0.765 89 P CB 0.402 32.103 31.700 0.001 0.000 0.806 90 Q N 1.826 121.604 119.800 -0.036 0.000 2.375 90 Q HA 0.472 4.812 4.340 0.000 0.000 0.271 90 Q C -1.698 174.120 176.000 -0.304 0.000 1.074 90 Q CA -0.566 55.131 55.803 -0.176 0.000 0.808 90 Q CB 1.387 30.031 28.738 -0.157 0.000 1.327 90 Q HN 0.261 nan 8.270 nan 0.000 0.441 91 D N 1.145 121.290 120.400 -0.426 0.000 2.492 91 D HA 0.300 4.940 4.640 0.000 0.000 0.248 91 D C -0.743 175.308 176.300 -0.415 0.000 1.101 91 D CA -0.302 53.514 54.000 -0.307 0.000 0.840 91 D CB 0.683 41.405 40.800 -0.131 0.000 1.209 91 D HN 0.722 nan 8.370 nan 0.000 0.524 92 H N 0.743 119.810 119.070 -0.004 0.000 2.592 92 H HA 0.333 4.889 4.556 0.000 0.000 0.279 92 H C 0.085 175.408 175.328 -0.009 0.000 1.089 92 H CA -0.411 55.635 56.048 -0.003 0.000 1.150 92 H CB 0.422 30.185 29.762 0.003 0.000 1.575 92 H HN 0.133 nan 8.280 nan 0.000 0.547 93 S N 2.964 118.703 115.700 0.064 0.000 2.555 93 S HA -0.020 4.450 4.470 0.000 0.000 0.293 93 S C 0.484 175.091 174.600 0.012 0.000 1.248 93 S CA -0.215 57.999 58.200 0.023 0.000 1.096 93 S CB 0.384 63.579 63.200 -0.009 0.000 0.881 93 S HN 0.322 nan 8.310 nan 0.000 0.498 94 Q N 2.499 122.306 119.800 0.012 0.000 2.368 94 Q HA 0.147 4.487 4.340 0.000 0.000 0.237 94 Q C 1.386 177.381 176.000 -0.008 0.000 0.987 94 Q CA -0.250 55.557 55.803 0.008 0.000 0.896 94 Q CB 0.566 29.313 28.738 0.016 0.000 1.241 94 Q HN 0.646 nan 8.270 nan 0.000 0.485 95 K N 0.521 120.918 120.400 -0.005 0.000 2.057 95 K HA -0.080 4.240 4.320 0.000 0.000 0.206 95 K C -0.207 176.383 176.600 -0.017 0.000 1.050 95 K CA 0.708 56.988 56.287 -0.013 0.000 0.935 95 K CB 0.121 32.617 32.500 -0.007 0.000 0.715 95 K HN 0.437 nan 8.250 nan 0.000 0.439 96 V N 2.337 122.252 119.914 0.001 0.000 4.056 96 V HA -0.205 3.915 4.120 0.000 0.000 0.459 96 V C -0.376 175.728 176.094 0.017 0.000 0.682 96 V CA 0.472 62.783 62.300 0.018 0.000 1.872 96 V CB -1.504 30.320 31.823 0.002 0.000 2.268 96 V HN 0.575 nan 8.190 nan 0.000 0.494 97 N N 4.455 123.175 118.700 0.034 0.000 2.427 97 N HA 0.018 4.758 4.740 0.000 0.000 0.269 97 N C 0.443 175.985 175.510 0.053 0.000 1.235 97 N CA 0.082 53.151 53.050 0.031 0.000 0.934 97 N CB 0.693 39.199 38.487 0.031 0.000 1.121 97 N HN 0.806 nan 8.380 nan 0.000 0.480 98 K N 4.101 124.516 120.400 0.026 0.000 2.021 98 K HA -0.051 4.269 4.320 0.000 0.000 0.238 98 K C 0.482 177.124 176.600 0.069 0.000 1.149 98 K CA 0.502 56.809 56.287 0.034 0.000 1.105 98 K CB -0.054 32.436 32.500 -0.015 0.000 1.246 98 K HN 0.748 nan 8.250 nan 0.000 0.307 99 K N 2.263 122.732 120.400 0.115 0.000 1.004 99 K HA -0.046 4.274 4.320 0.000 0.000 0.064 99 K C 0.656 177.301 176.600 0.075 0.000 2.405 99 K CA 0.170 56.510 56.287 0.087 0.000 0.969 99 K CB -0.631 31.899 32.500 0.050 0.000 2.678 99 K HN 0.448 nan 8.250 nan 0.000 0.315 100 M N 0.438 120.088 119.600 0.084 0.000 2.509 100 M HA 0.093 4.573 4.480 0.000 0.000 0.250 100 M C 1.494 177.847 176.300 0.089 0.000 1.132 100 M CA 0.611 55.948 55.300 0.062 0.000 1.080 100 M CB 0.047 32.677 32.600 0.050 0.000 1.408 100 M HN 0.285 nan 8.290 nan 0.000 0.484 101 Y N 1.111 121.417 120.300 0.009 0.000 2.337 101 Y HA -0.002 4.548 4.550 0.000 0.000 0.293 101 Y C 2.123 178.032 175.900 0.015 0.000 1.123 101 Y CA 1.392 59.504 58.100 0.020 0.000 1.201 101 Y CB 0.074 38.547 38.460 0.022 0.000 1.011 101 Y HN -0.008 nan 8.280 nan 0.000 0.545 102 R N -0.100 120.410 120.500 0.016 0.000 2.051 102 R HA 0.039 4.379 4.340 0.000 0.000 0.225 102 R C 2.631 178.865 176.300 -0.111 0.000 1.155 102 R CA 1.066 57.112 56.100 -0.091 0.000 0.945 102 R CB -1.092 29.244 30.300 0.060 0.000 0.840 102 R HN 0.426 nan 8.270 nan 0.000 0.432 103 G N 0.391 109.166 108.800 -0.043 0.000 2.549 103 G HA2 -0.275 3.685 3.960 0.000 0.000 0.222 103 G HA3 -0.275 3.685 3.960 0.000 0.000 0.222 103 G C 1.287 176.147 174.900 -0.067 0.000 1.100 103 G CA 1.065 46.138 45.100 -0.044 0.000 0.739 103 G HN 0.439 nan 8.290 nan 0.000 0.577 104 A N -0.057 122.707 122.820 -0.093 0.000 1.942 104 A HA 0.360 4.680 4.320 0.000 0.000 0.209 104 A C 2.122 179.623 177.584 -0.137 0.000 1.214 104 A CA 0.477 52.458 52.037 -0.094 0.000 0.686 104 A CB -0.301 18.658 19.000 -0.070 0.000 0.871 104 A HN 0.268 nan 8.150 nan 0.000 0.460 105 L N 0.219 121.291 121.223 -0.252 0.000 2.263 105 L HA -0.176 4.164 4.340 0.000 0.000 0.216 105 L C 1.846 178.590 176.870 -0.211 0.000 1.111 105 L CA 2.007 56.676 54.840 -0.286 0.000 0.773 105 L CB -0.684 41.099 42.059 -0.461 0.000 0.906 105 L HN 0.437 nan 8.230 nan 0.000 0.439 106 K N -1.044 119.242 120.400 -0.191 0.000 2.044 106 K HA -0.048 4.272 4.320 0.000 0.000 0.204 106 K C 2.109 178.605 176.600 -0.174 0.000 1.049 106 K CA 1.399 57.551 56.287 -0.225 0.000 0.945 106 K CB -0.084 32.308 32.500 -0.180 0.000 0.724 106 K HN 0.165 nan 8.250 nan 0.000 0.440 107 S N 1.313 116.976 115.700 -0.061 0.000 2.383 107 S HA -0.044 4.426 4.470 0.000 0.000 0.227 107 S C 1.718 176.397 174.600 0.131 0.000 1.026 107 S CA 0.635 58.878 58.200 0.072 0.000 0.981 107 S CB -0.090 63.194 63.200 0.140 0.000 0.818 107 S HN 0.234 nan 8.310 nan 0.000 0.472 108 I N 1.061 121.675 120.570 0.074 0.000 3.176 108 I HA -0.006 4.164 4.170 0.000 0.000 0.275 108 I C 1.396 177.488 176.117 -0.041 0.000 1.298 108 I CA 0.860 62.197 61.300 0.061 0.000 1.445 108 I CB -0.248 37.765 38.000 0.022 0.000 1.075 108 I HN 0.234 nan 8.210 nan 0.000 0.482 109 L N -0.650 120.507 121.223 -0.110 0.000 2.349 109 L HA 0.123 4.463 4.340 0.000 0.000 0.200 109 L C 2.504 179.274 176.870 -0.165 0.000 1.064 109 L CA 1.254 55.988 54.840 -0.176 0.000 0.821 109 L CB -0.564 41.284 42.059 -0.352 0.000 1.027 109 L HN -0.025 nan 8.230 nan 0.000 0.476 110 S N -0.229 115.343 115.700 -0.213 0.000 2.348 110 S HA -0.176 4.294 4.470 0.000 0.000 0.221 110 S C 1.761 176.349 174.600 -0.020 0.000 1.033 110 S CA 1.257 59.407 58.200 -0.082 0.000 1.010 110 S CB -0.241 62.916 63.200 -0.070 0.000 0.891 110 S HN 0.400 nan 8.310 nan 0.000 0.442 111 E N 1.130 121.280 120.200 -0.083 0.000 2.204 111 E HA -0.083 4.267 4.350 0.000 0.000 0.195 111 E C 1.846 178.365 176.600 -0.135 0.000 0.990 111 E CA 0.392 56.684 56.400 -0.179 0.000 0.821 111 E CB -0.290 29.122 29.700 -0.480 0.000 0.750 111 E HN 0.305 nan 8.360 nan 0.000 0.477 112 L N 0.436 121.609 121.223 -0.084 0.000 2.275 112 L HA -0.082 4.258 4.340 0.000 0.000 0.215 112 L C 2.166 179.045 176.870 0.015 0.000 1.119 112 L CA 1.017 55.834 54.840 -0.037 0.000 0.790 112 L CB -0.328 41.719 42.059 -0.019 0.000 0.919 112 L HN 0.036 nan 8.230 nan 0.000 0.443 113 V N -1.094 118.855 119.914 0.059 0.000 3.523 113 V HA -0.008 4.112 4.120 0.000 0.000 0.255 113 V C 2.486 178.602 176.094 0.038 0.000 1.226 113 V CA 0.410 62.765 62.300 0.092 0.000 1.092 113 V CB 0.110 32.072 31.823 0.232 0.000 0.817 113 V HN 0.361 nan 8.190 nan 0.000 0.458 114 R N -0.286 120.221 120.500 0.013 0.000 2.066 114 R HA -0.023 4.317 4.340 0.000 0.000 0.232 114 R C 1.312 177.596 176.300 -0.028 0.000 1.131 114 R CA 0.971 57.065 56.100 -0.010 0.000 0.955 114 R CB -0.118 30.164 30.300 -0.030 0.000 0.851 114 R HN 0.365 nan 8.270 nan 0.000 0.432 115 Q N 1.753 121.525 119.800 -0.046 0.000 2.404 115 Q HA -0.023 4.317 4.340 0.000 0.000 0.272 115 Q C -0.693 175.289 176.000 -0.030 0.000 0.939 115 Q CA 0.269 56.045 55.803 -0.045 0.000 0.945 115 Q CB -0.200 28.499 28.738 -0.066 0.000 1.195 115 Q HN 0.391 nan 8.270 nan 0.000 0.415 116 D N -1.053 119.335 120.400 -0.021 0.000 2.781 116 D HA -0.262 4.378 4.640 0.000 0.000 0.225 116 D C 0.468 176.758 176.300 -0.017 0.000 1.177 116 D CA 0.715 54.705 54.000 -0.018 0.000 0.620 116 D CB -0.873 39.914 40.800 -0.022 0.000 1.038 116 D HN 0.185 nan 8.370 nan 0.000 0.415 117 R N -1.176 119.317 120.500 -0.013 0.000 2.320 117 R HA 0.367 4.707 4.340 0.000 0.000 0.211 117 R C -0.083 176.216 176.300 -0.001 0.000 0.931 117 R CA -0.245 55.850 56.100 -0.008 0.000 1.071 117 R CB 0.146 30.441 30.300 -0.010 0.000 1.025 117 R HN 0.307 nan 8.270 nan 0.000 0.495 118 L N 1.722 122.944 121.223 -0.001 0.000 2.353 118 L HA 0.406 4.746 4.340 0.000 0.000 0.270 118 L C -0.715 176.139 176.870 -0.026 0.000 1.003 118 L CA -0.709 54.132 54.840 0.003 0.000 0.862 118 L CB 1.401 43.486 42.059 0.045 0.000 1.221 118 L HN 0.096 nan 8.230 nan 0.000 0.430 119 I N 3.310 123.854 120.570 -0.045 0.000 2.282 119 I HA 0.389 4.559 4.170 0.000 0.000 0.290 119 I C -0.236 175.827 176.117 -0.091 0.000 1.090 119 I CA -0.689 60.565 61.300 -0.076 0.000 1.231 119 I CB 1.276 39.216 38.000 -0.099 0.000 1.434 119 I HN 0.327 nan 8.210 nan 0.000 0.487 120 V N 8.160 128.025 119.914 -0.082 0.000 2.555 120 V HA 0.467 4.587 4.120 0.000 0.000 0.286 120 V C 0.132 176.172 176.094 -0.090 0.000 1.044 120 V CA -0.007 62.247 62.300 -0.077 0.000 1.026 120 V CB 1.459 33.235 31.823 -0.079 0.000 0.981 120 V HN 0.648 nan 8.190 nan 0.000 0.480 121 V N 3.556 123.422 119.914 -0.080 0.000 2.569 121 V HA 0.547 4.667 4.120 0.000 0.000 0.301 121 V C -0.137 175.963 176.094 0.010 0.000 1.044 121 V CA -0.831 61.424 62.300 -0.075 0.000 0.874 121 V CB 1.522 33.219 31.823 -0.210 0.000 1.002 121 V HN 0.986 nan 8.190 nan 0.000 0.424 122 E N 5.203 125.413 120.200 0.017 0.000 2.168 122 E HA 0.091 4.441 4.350 0.000 0.000 0.254 122 E C 0.145 176.793 176.600 0.080 0.000 1.228 122 E CA 0.263 56.685 56.400 0.037 0.000 0.956 122 E CB -0.048 29.664 29.700 0.021 0.000 1.031 122 E HN 0.890 nan 8.360 nan 0.000 0.441 123 K N 4.014 124.470 120.400 0.093 0.000 6.451 123 K HA -0.215 4.105 4.320 0.000 0.000 0.695 123 K C -2.127 174.586 176.600 0.188 0.000 1.739 123 K CA 0.532 56.882 56.287 0.104 0.000 1.661 123 K CB -1.054 31.484 32.500 0.063 0.000 1.886 123 K HN 0.541 nan 8.250 nan 0.000 0.334 124 F N 3.998 123.950 119.950 0.003 0.000 2.941 124 F HA 0.445 4.972 4.527 -0.000 0.000 0.359 124 F C -0.370 175.434 175.800 0.007 0.000 1.231 124 F CA -0.121 57.882 58.000 0.004 0.000 1.089 124 F CB 1.654 40.654 39.000 0.001 0.000 1.407 124 F HN 0.397 nan 8.300 nan 0.000 0.538 125 S N 2.697 118.175 115.700 -0.370 0.000 3.728 125 S HA 0.863 5.333 4.470 0.000 0.000 0.253 125 S C -1.173 173.175 174.600 -0.421 0.000 1.032 125 S CA -0.537 57.494 58.200 -0.283 0.000 1.323 125 S CB 1.718 64.847 63.200 -0.119 0.000 1.223 125 S HN 0.487 nan 8.310 nan 0.000 0.728 126 V N 0.411 120.189 119.914 -0.226 0.000 3.252 126 V HA 0.281 4.401 4.120 0.000 0.000 0.294 126 V C -0.883 175.151 176.094 -0.100 0.000 1.661 126 V CA -0.698 61.489 62.300 -0.190 0.000 1.030 126 V CB 1.705 33.426 31.823 -0.169 0.000 1.131 126 V HN 0.960 nan 8.190 nan 0.000 0.480 127 E N 2.141 122.296 120.200 -0.075 0.000 3.798 127 E HA 0.476 4.826 4.350 0.000 0.000 0.565 127 E C 0.325 176.910 176.600 -0.025 0.000 0.242 127 E CA 0.460 56.833 56.400 -0.044 0.000 3.433 127 E CB -0.132 29.546 29.700 -0.037 0.000 2.362 127 E HN 1.032 nan 8.360 nan 0.000 0.333 128 A N 0.441 123.252 122.820 -0.015 0.000 2.263 128 A HA 0.496 4.816 4.320 0.000 0.000 0.318 128 A C -2.345 175.240 177.584 0.001 0.000 1.111 128 A CA -1.790 50.245 52.037 -0.003 0.000 0.901 128 A CB -0.213 18.785 19.000 -0.003 0.000 1.280 128 A HN 0.254 nan 8.150 nan 0.000 0.503 129 P HA 0.000 nan 4.420 nan 0.000 0.245 129 P C -0.990 176.313 177.300 0.005 0.000 1.123 129 P CA 1.061 64.170 63.100 0.014 0.000 0.853 129 P CB -0.083 31.627 31.700 0.017 0.000 0.786 130 K N 2.018 122.419 120.400 0.002 0.000 2.764 130 K HA 0.172 4.492 4.320 0.000 0.000 0.239 130 K C 0.241 176.837 176.600 -0.006 0.000 1.048 130 K CA -0.193 56.092 56.287 -0.004 0.000 1.057 130 K CB 0.799 33.295 32.500 -0.007 0.000 1.251 130 K HN 0.250 nan 8.250 nan 0.000 0.524 131 T N -1.518 113.030 114.554 -0.009 0.000 3.330 131 T HA 0.192 4.542 4.350 0.000 0.000 0.249 131 T C 0.775 175.463 174.700 -0.020 0.000 0.980 131 T CA 0.010 62.099 62.100 -0.018 0.000 0.920 131 T CB 0.058 68.910 68.868 -0.027 0.000 1.065 131 T HN 0.546 nan 8.240 nan 0.000 0.588 132 K N -0.344 120.049 120.400 -0.012 0.000 2.563 132 K HA 0.256 4.576 4.320 0.000 0.000 0.189 132 K C 1.057 177.655 176.600 -0.003 0.000 1.803 132 K CA -0.071 56.211 56.287 -0.009 0.000 1.139 132 K CB 0.020 32.514 32.500 -0.010 0.000 1.648 132 K HN 0.334 nan 8.250 nan 0.000 0.583 133 L N 1.340 122.560 121.223 -0.004 0.000 2.116 133 L HA 0.100 4.440 4.340 0.000 0.000 0.200 133 L C 2.032 178.902 176.870 0.001 0.000 1.084 133 L CA 0.721 55.560 54.840 -0.002 0.000 0.766 133 L CB -0.193 41.862 42.059 -0.006 0.000 0.930 133 L HN 0.238 nan 8.230 nan 0.000 0.453 134 L N 0.565 121.787 121.223 -0.003 0.000 2.353 134 L HA -0.044 4.296 4.340 0.000 0.000 0.220 134 L C 2.181 179.061 176.870 0.016 0.000 1.133 134 L CA 1.712 56.553 54.840 0.002 0.000 0.798 134 L CB -0.780 41.275 42.059 -0.007 0.000 0.922 134 L HN 0.338 nan 8.230 nan 0.000 0.445 135 A N -1.051 121.775 122.820 0.010 0.000 1.832 135 A HA -0.108 4.212 4.320 0.000 0.000 0.214 135 A C 1.871 179.467 177.584 0.020 0.000 1.204 135 A CA 0.998 53.043 52.037 0.013 0.000 0.606 135 A CB -0.498 18.502 19.000 0.000 0.000 0.849 135 A HN 0.490 nan 8.150 nan 0.000 0.445 136 Q N -0.521 119.288 119.800 0.015 0.000 2.491 136 Q HA 0.011 4.351 4.340 0.000 0.000 0.214 136 Q C 1.069 177.084 176.000 0.025 0.000 0.970 136 Q CA 0.838 56.652 55.803 0.018 0.000 0.960 136 Q CB 0.101 28.846 28.738 0.012 0.000 0.996 136 Q HN 0.581 nan 8.270 nan 0.000 0.524 137 K N -0.072 120.346 120.400 0.031 0.000 2.334 137 K HA 0.162 4.482 4.320 0.000 0.000 0.195 137 K C 1.588 178.235 176.600 0.078 0.000 1.045 137 K CA 0.282 56.595 56.287 0.043 0.000 1.004 137 K CB 0.379 32.895 32.500 0.027 0.000 0.837 137 K HN 0.120 nan 8.250 nan 0.000 0.510 138 L N 0.661 121.929 121.223 0.074 0.000 2.202 138 L HA 0.017 4.357 4.340 0.000 0.000 0.205 138 L C 1.816 178.722 176.870 0.060 0.000 1.083 138 L CA 0.790 55.684 54.840 0.090 0.000 0.790 138 L CB -0.322 41.785 42.059 0.081 0.000 0.942 138 L HN 0.099 nan 8.230 nan 0.000 0.452 139 K N -0.494 119.932 120.400 0.044 0.000 2.442 139 K HA -0.140 4.180 4.320 0.000 0.000 0.198 139 K C 0.976 177.594 176.600 0.030 0.000 1.044 139 K CA 1.252 57.558 56.287 0.030 0.000 0.948 139 K CB -0.231 32.283 32.500 0.023 0.000 0.762 139 K HN 0.168 nan 8.250 nan 0.000 0.472 140 D N 1.667 122.092 120.400 0.042 0.000 2.084 140 D HA -0.116 4.524 4.640 0.000 0.000 0.196 140 D C 1.648 177.971 176.300 0.037 0.000 0.985 140 D CA 1.505 55.530 54.000 0.042 0.000 0.826 140 D CB -0.175 40.660 40.800 0.057 0.000 0.978 140 D HN 0.244 nan 8.370 nan 0.000 0.456 141 M N -0.133 119.494 119.600 0.046 0.000 2.630 141 M HA 0.171 4.651 4.480 0.000 0.000 0.254 141 M C 0.769 177.068 176.300 -0.002 0.000 1.092 141 M CA 0.500 55.806 55.300 0.010 0.000 1.087 141 M CB -0.080 32.507 32.600 -0.022 0.000 1.453 141 M HN 0.078 nan 8.290 nan 0.000 0.509 142 A N -0.192 122.636 122.820 0.012 0.000 2.914 142 A HA -0.124 4.196 4.320 0.000 0.000 0.280 142 A C -0.440 177.146 177.584 0.004 0.000 1.447 142 A CA 0.060 52.102 52.037 0.007 0.000 0.759 142 A CB -2.413 16.588 19.000 0.001 0.000 1.034 142 A HN 0.319 nan 8.150 nan 0.000 0.529 143 L N 0.076 121.306 121.223 0.011 0.000 2.331 143 L HA 0.792 5.132 4.340 0.000 0.000 0.275 143 L C 0.512 177.397 176.870 0.025 0.000 1.022 143 L CA 0.354 55.201 54.840 0.013 0.000 0.812 143 L CB 1.650 43.714 42.059 0.009 0.000 1.257 143 L HN 0.674 nan 8.230 nan 0.000 0.435 144 E N -0.499 119.716 120.200 0.026 0.000 2.428 144 E HA 0.390 4.740 4.350 0.000 0.000 0.259 144 E C -1.064 175.564 176.600 0.048 0.000 0.930 144 E CA -0.832 55.585 56.400 0.030 0.000 0.823 144 E CB 0.818 30.525 29.700 0.012 0.000 1.403 144 E HN 0.412 nan 8.360 nan 0.000 0.415 145 D N -0.028 120.394 120.400 0.037 0.000 2.720 145 D HA -0.132 4.508 4.640 0.000 0.000 0.229 145 D C -0.632 175.802 176.300 0.223 0.000 1.198 145 D CA 0.592 54.621 54.000 0.048 0.000 0.639 145 D CB -1.032 39.760 40.800 -0.014 0.000 1.003 145 D HN 0.268 nan 8.370 nan 0.000 0.411 146 V N 1.248 121.289 119.914 0.211 0.000 2.686 146 V HA 0.071 4.191 4.120 0.000 0.000 0.295 146 V C 1.356 177.585 176.094 0.225 0.000 1.055 146 V CA -0.417 61.994 62.300 0.186 0.000 1.050 146 V CB 2.025 33.913 31.823 0.107 0.000 0.984 146 V HN 0.212 nan 8.190 nan 0.000 0.482 147 L N 4.553 125.800 121.223 0.039 0.000 2.416 147 L HA 0.427 4.767 4.340 0.000 0.000 0.188 147 L C 0.237 177.018 176.870 -0.148 0.000 1.145 147 L CA 0.942 55.651 54.840 -0.218 0.000 0.826 147 L CB 0.214 42.104 42.059 -0.282 0.000 1.064 147 L HN 0.579 nan 8.230 nan 0.000 0.490 148 I N 1.341 121.867 120.570 -0.073 0.000 7.187 148 I HA -0.163 4.007 4.170 0.000 0.000 0.126 148 I C -0.498 175.592 176.117 -0.045 0.000 1.836 148 I CA 0.486 61.766 61.300 -0.033 0.000 2.037 148 I CB -1.172 36.803 38.000 -0.043 0.000 3.610 148 I HN 0.373 nan 8.210 nan 0.000 0.169 149 I N 7.222 127.789 120.570 -0.004 0.000 2.576 149 I HA 0.388 4.558 4.170 0.000 0.000 0.279 149 I C 0.701 176.842 176.117 0.040 0.000 1.114 149 I CA 0.112 61.416 61.300 0.007 0.000 1.076 149 I CB 1.277 39.271 38.000 -0.009 0.000 1.212 149 I HN 0.760 nan 8.210 nan 0.000 0.472 150 T N 2.271 116.857 114.554 0.053 0.000 4.143 150 T HA 0.515 4.865 4.350 0.000 0.000 0.317 150 T C 1.035 175.769 174.700 0.058 0.000 1.184 150 T CA 0.452 62.592 62.100 0.066 0.000 0.934 150 T CB 0.551 69.461 68.868 0.071 0.000 2.144 150 T HN 0.548 nan 8.240 nan 0.000 0.495 151 G N -1.563 107.271 108.800 0.057 0.000 2.649 151 G HA2 0.289 4.249 3.960 0.000 0.000 0.199 151 G HA3 0.289 4.249 3.960 0.000 0.000 0.199 151 G C 0.969 175.898 174.900 0.049 0.000 1.085 151 G CA 0.486 45.616 45.100 0.050 0.000 0.804 151 G HN 0.716 nan 8.290 nan 0.000 0.671 152 E N -0.734 119.497 120.200 0.053 0.000 2.641 152 E HA 0.168 4.518 4.350 0.000 0.000 0.201 152 E C 0.147 176.789 176.600 0.070 0.000 0.921 152 E CA -0.286 56.144 56.400 0.051 0.000 1.551 152 E CB 1.051 30.771 29.700 0.034 0.000 1.640 152 E HN 0.091 nan 8.360 nan 0.000 0.906 153 L N 3.564 124.835 121.223 0.079 0.000 2.826 153 L HA -0.171 4.169 4.340 0.000 0.000 0.520 153 L C -1.212 175.724 176.870 0.110 0.000 1.002 153 L CA 0.478 55.387 54.840 0.115 0.000 1.275 153 L CB -0.021 42.149 42.059 0.185 0.000 1.319 153 L HN 0.342 nan 8.230 nan 0.000 0.648 154 D N 3.573 124.026 120.400 0.089 0.000 2.341 154 D HA 0.091 4.731 4.640 0.000 0.000 0.245 154 D C 0.479 176.837 176.300 0.098 0.000 1.106 154 D CA -0.341 53.696 54.000 0.061 0.000 0.905 154 D CB 0.980 41.801 40.800 0.035 0.000 1.202 154 D HN 0.586 nan 8.370 nan 0.000 0.426 155 E N 0.418 120.632 120.200 0.023 0.000 2.379 155 E HA -0.064 4.286 4.350 0.000 0.000 0.209 155 E C -0.002 176.633 176.600 0.058 0.000 1.284 155 E CA -0.019 56.381 56.400 -0.001 0.000 1.333 155 E CB -0.207 29.420 29.700 -0.121 0.000 1.307 155 E HN 0.380 nan 8.360 nan 0.000 0.441 156 N N -0.620 118.132 118.700 0.087 0.000 2.672 156 N HA -0.021 4.719 4.740 0.000 0.000 0.229 156 N C 1.434 176.988 175.510 0.074 0.000 1.043 156 N CA 0.517 53.603 53.050 0.060 0.000 0.932 156 N CB 0.085 38.588 38.487 0.027 0.000 1.500 156 N HN 0.296 nan 8.380 nan 0.000 0.445 157 L N -0.653 120.616 121.223 0.076 0.000 2.156 157 L HA 0.292 4.632 4.340 0.000 0.000 0.208 157 L C 1.928 178.850 176.870 0.087 0.000 1.095 157 L CA 1.463 56.335 54.840 0.052 0.000 0.770 157 L CB -1.262 40.809 42.059 0.021 0.000 0.914 157 L HN -0.004 nan 8.230 nan 0.000 0.439 158 F N 0.517 120.466 119.950 -0.002 0.000 2.161 158 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 158 F C 2.055 177.858 175.800 0.005 0.000 1.089 158 F CA 1.588 59.591 58.000 0.005 0.000 1.282 158 F CB -0.213 38.790 39.000 0.005 0.000 1.010 158 F HN 0.211 nan 8.300 nan 0.000 0.485 159 L N -0.516 120.872 121.223 0.275 0.000 2.622 159 L HA 0.241 4.581 4.340 0.000 0.000 0.233 159 L C 0.823 177.746 176.870 0.088 0.000 1.156 159 L CA 0.656 55.598 54.840 0.170 0.000 0.866 159 L CB -1.327 40.795 42.059 0.105 0.000 0.980 159 L HN 0.115 nan 8.230 nan 0.000 0.448 160 A N -2.260 120.595 122.820 0.058 0.000 2.392 160 A HA 0.757 5.077 4.320 0.000 0.000 0.283 160 A C 1.188 178.760 177.584 -0.019 0.000 1.197 160 A CA -0.104 51.941 52.037 0.014 0.000 0.895 160 A CB 0.653 19.658 19.000 0.008 0.000 1.400 160 A HN 0.797 nan 8.150 nan 0.000 0.461 161 A N -1.458 121.347 122.820 -0.026 0.000 3.132 161 A HA -0.218 4.102 4.320 0.000 0.000 0.266 161 A C 1.573 179.129 177.584 -0.047 0.000 1.216 161 A CA 2.006 54.020 52.037 -0.038 0.000 0.985 161 A CB -1.956 17.011 19.000 -0.055 0.000 1.102 161 A HN 0.800 nan 8.150 nan 0.000 0.833 162 R N -0.573 119.905 120.500 -0.036 0.000 2.033 162 R HA 0.079 4.419 4.340 0.000 0.000 0.219 162 R C 1.695 177.981 176.300 -0.025 0.000 1.223 162 R CA 0.809 56.895 56.100 -0.022 0.000 0.971 162 R CB -0.508 29.797 30.300 0.009 0.000 0.855 162 R HN 0.664 nan 8.270 nan 0.000 0.452 163 N N 0.862 119.539 118.700 -0.038 0.000 2.651 163 N HA -0.093 4.647 4.740 0.000 0.000 0.193 163 N C -0.181 175.217 175.510 -0.187 0.000 1.149 163 N CA 0.116 53.115 53.050 -0.084 0.000 0.933 163 N CB 0.114 38.561 38.487 -0.067 0.000 0.974 163 N HN 0.002 nan 8.380 nan 0.000 0.448 164 L N 1.697 122.843 121.223 -0.129 0.000 2.265 164 L HA 0.070 4.410 4.340 0.000 0.000 0.288 164 L C 1.221 178.044 176.870 -0.079 0.000 1.058 164 L CA 0.058 54.812 54.840 -0.144 0.000 0.809 164 L CB 0.859 42.883 42.059 -0.057 0.000 1.179 164 L HN 0.157 nan 8.230 nan 0.000 0.429 165 H N 4.211 123.288 119.070 0.013 0.000 2.393 165 H HA -0.078 4.478 4.556 0.000 0.000 0.300 165 H C 0.945 176.286 175.328 0.022 0.000 1.043 165 H CA 1.318 57.371 56.048 0.009 0.000 1.205 165 H CB 0.064 29.821 29.762 -0.009 0.000 1.411 165 H HN 0.322 nan 8.280 nan 0.000 0.560 166 K N 0.882 121.379 120.400 0.161 0.000 2.640 166 K HA 0.021 4.341 4.320 0.000 0.000 0.193 166 K C -0.150 176.551 176.600 0.167 0.000 1.036 166 K CA 0.108 56.443 56.287 0.080 0.000 0.962 166 K CB -0.545 31.975 32.500 0.033 0.000 0.791 166 K HN 0.019 nan 8.250 nan 0.000 0.491 167 V N -0.772 119.243 119.914 0.169 0.000 2.925 167 V HA 0.458 4.578 4.120 0.000 0.000 0.311 167 V C -1.498 174.664 176.094 0.113 0.000 1.104 167 V CA -0.889 61.510 62.300 0.165 0.000 0.954 167 V CB 2.387 34.262 31.823 0.086 0.000 1.022 167 V HN 0.029 nan 8.190 nan 0.000 0.427 168 D N 2.076 122.507 120.400 0.052 0.000 2.566 168 D HA 0.608 5.248 4.640 0.000 0.000 0.254 168 D C -1.055 175.147 176.300 -0.162 0.000 1.090 168 D CA -0.048 53.921 54.000 -0.051 0.000 1.034 168 D CB 2.591 43.371 40.800 -0.032 0.000 1.434 168 D HN 0.646 nan 8.370 nan 0.000 0.509 169 V N 0.232 119.963 119.914 -0.304 0.000 2.266 169 V HA 0.728 4.848 4.120 0.000 0.000 0.271 169 V C -0.058 175.764 176.094 -0.453 0.000 1.032 169 V CA -0.584 61.426 62.300 -0.482 0.000 0.806 169 V CB 0.371 31.631 31.823 -0.937 0.000 1.052 169 V HN 0.368 nan 8.190 nan 0.000 0.449 170 R N 2.865 123.245 120.500 -0.200 0.000 2.950 170 R HA 0.872 5.212 4.340 0.000 0.000 0.253 170 R C -0.761 175.541 176.300 0.004 0.000 1.168 170 R CA -0.289 55.773 56.100 -0.063 0.000 1.014 170 R CB 1.902 32.161 30.300 -0.067 0.000 1.228 170 R HN 0.944 nan 8.270 nan 0.000 0.487 171 D N -1.287 119.144 120.400 0.051 0.000 3.158 171 D HA 0.423 5.063 4.640 0.000 0.000 0.314 171 D C 0.253 176.585 176.300 0.054 0.000 1.308 171 D CA -0.532 53.504 54.000 0.060 0.000 1.001 171 D CB 0.179 41.036 40.800 0.096 0.000 1.389 171 D HN 0.337 nan 8.370 nan 0.000 0.595 172 A N -0.266 122.588 122.820 0.058 0.000 1.828 172 A HA 0.069 4.389 4.320 0.000 0.000 0.215 172 A C 1.464 179.086 177.584 0.064 0.000 1.203 172 A CA 2.043 54.114 52.037 0.057 0.000 0.614 172 A CB -1.687 17.345 19.000 0.055 0.000 0.844 172 A HN 0.810 nan 8.150 nan 0.000 0.445 173 T N -1.900 112.693 114.554 0.064 0.000 3.162 173 T HA 0.474 4.824 4.350 0.000 0.000 0.264 173 T C 0.453 175.198 174.700 0.075 0.000 0.959 173 T CA 0.323 62.462 62.100 0.065 0.000 1.118 173 T CB -0.063 68.836 68.868 0.052 0.000 0.979 173 T HN 1.604 nan 8.240 nan 0.000 0.679 174 G N 2.207 111.057 108.800 0.083 0.000 2.542 174 G HA2 0.007 3.967 3.960 0.000 0.000 0.223 174 G HA3 0.007 3.967 3.960 0.000 0.000 0.223 174 G C -0.277 174.675 174.900 0.087 0.000 1.041 174 G CA -0.896 44.258 45.100 0.091 0.000 0.928 174 G HN 0.744 nan 8.290 nan 0.000 0.558 175 I N 2.209 122.838 120.570 0.099 0.000 2.421 175 I HA 0.378 4.548 4.170 0.000 0.000 0.291 175 I C -0.934 175.258 176.117 0.125 0.000 1.089 175 I CA -0.950 60.401 61.300 0.085 0.000 1.354 175 I CB 0.415 38.465 38.000 0.084 0.000 1.413 175 I HN 0.081 nan 8.210 nan 0.000 0.513 176 D N 10.006 130.442 120.400 0.060 0.000 2.441 176 D HA 0.263 4.903 4.640 0.000 0.000 0.231 176 D C -1.952 174.284 176.300 -0.108 0.000 1.073 176 D CA -1.300 52.729 54.000 0.048 0.000 0.850 176 D CB 1.505 42.321 40.800 0.027 0.000 1.062 176 D HN 0.315 nan 8.370 nan 0.000 0.524 177 P HA -0.135 nan 4.420 nan 0.000 0.229 177 P C 1.460 178.624 177.300 -0.227 0.000 1.150 177 P CA 0.327 63.341 63.100 -0.144 0.000 0.765 177 P CB 0.542 32.201 31.700 -0.068 0.000 0.783 178 V N 0.104 119.777 119.914 -0.401 0.000 2.302 178 V HA -0.182 3.938 4.120 0.000 0.000 0.243 178 V C 2.279 178.313 176.094 -0.100 0.000 1.036 178 V CA 2.599 64.713 62.300 -0.310 0.000 1.020 178 V CB -1.023 30.535 31.823 -0.443 0.000 0.657 178 V HN 0.228 nan 8.190 nan 0.000 0.453 179 S N 0.474 116.107 115.700 -0.111 0.000 2.368 179 S HA -0.117 4.353 4.470 0.000 0.000 0.224 179 S C 2.002 176.562 174.600 -0.068 0.000 1.029 179 S CA 1.675 59.825 58.200 -0.082 0.000 0.988 179 S CB -0.839 62.098 63.200 -0.438 0.000 0.838 179 S HN 0.565 nan 8.310 nan 0.000 0.462 180 L N -0.010 121.143 121.223 -0.116 0.000 2.043 180 L HA -0.026 4.314 4.340 0.000 0.000 0.212 180 L C 2.307 179.187 176.870 0.017 0.000 1.075 180 L CA 1.378 56.175 54.840 -0.071 0.000 0.752 180 L CB -0.579 41.437 42.059 -0.071 0.000 0.891 180 L HN 0.340 nan 8.230 nan 0.000 0.432 181 I N -0.593 119.997 120.570 0.033 0.000 3.891 181 I HA 0.157 4.327 4.170 0.000 0.000 0.331 181 I C 1.467 177.640 176.117 0.094 0.000 1.406 181 I CA 0.183 61.515 61.300 0.054 0.000 1.139 181 I CB 0.240 38.268 38.000 0.046 0.000 1.056 181 I HN 0.032 nan 8.210 nan 0.000 0.399 182 A N -0.362 122.573 122.820 0.192 0.000 2.431 182 A HA 0.430 4.750 4.320 0.000 0.000 0.239 182 A C -0.116 177.616 177.584 0.246 0.000 1.230 182 A CA 0.052 52.219 52.037 0.216 0.000 0.928 182 A CB -0.105 19.045 19.000 0.251 0.000 1.006 182 A HN 0.182 nan 8.150 nan 0.000 0.520 183 F N -1.080 118.854 119.950 -0.028 0.000 2.551 183 F HA 0.358 4.885 4.527 -0.000 0.000 0.316 183 F C 0.811 176.596 175.800 -0.023 0.000 1.089 183 F CA -1.577 56.409 58.000 -0.023 0.000 0.915 183 F CB 1.504 40.491 39.000 -0.022 0.000 1.186 183 F HN 0.079 nan 8.300 nan 0.000 0.456 184 D N 1.201 121.663 120.400 0.103 0.000 2.317 184 D HA -0.028 4.612 4.640 0.000 0.000 0.211 184 D C -0.317 176.018 176.300 0.059 0.000 0.966 184 D CA 1.015 55.044 54.000 0.050 0.000 0.876 184 D CB 0.413 41.217 40.800 0.006 0.000 0.927 184 D HN 0.499 nan 8.370 nan 0.000 0.519 185 K N 0.648 121.107 120.400 0.098 0.000 2.687 185 K HA 0.260 4.580 4.320 0.000 0.000 0.249 185 K C -1.124 175.518 176.600 0.071 0.000 0.994 185 K CA -0.500 55.824 56.287 0.061 0.000 0.913 185 K CB 3.019 35.541 32.500 0.036 0.000 1.202 185 K HN -0.224 nan 8.250 nan 0.000 0.460 186 V N 3.939 123.872 119.914 0.032 0.000 2.567 186 V HA 0.185 4.305 4.120 0.000 0.000 0.289 186 V C 0.946 177.028 176.094 -0.021 0.000 1.049 186 V CA -0.139 62.155 62.300 -0.009 0.000 0.969 186 V CB 1.470 33.274 31.823 -0.031 0.000 0.995 186 V HN 0.620 nan 8.190 nan 0.000 0.471 187 V N 5.985 125.883 119.914 -0.027 0.000 2.320 187 V HA 0.124 4.244 4.120 0.000 0.000 0.219 187 V C 1.159 177.239 176.094 -0.024 0.000 1.055 187 V CA 1.162 63.447 62.300 -0.026 0.000 1.054 187 V CB -0.506 31.327 31.823 0.017 0.000 0.671 187 V HN 1.057 nan 8.190 nan 0.000 0.474 188 M N 0.677 120.278 119.600 0.002 0.000 4.047 188 M HA -0.151 4.329 4.480 0.000 0.000 0.157 188 M C -0.095 176.216 176.300 0.019 0.000 1.532 188 M CA 0.552 55.861 55.300 0.015 0.000 1.097 188 M CB -0.488 32.120 32.600 0.014 0.000 1.346 188 M HN 0.818 nan 8.290 nan 0.000 0.190 189 T N 2.148 116.731 114.554 0.048 0.000 2.910 189 T HA 0.847 5.197 4.350 0.000 0.000 0.279 189 T C 1.141 175.863 174.700 0.037 0.000 0.989 189 T CA -0.270 61.866 62.100 0.061 0.000 0.968 189 T CB 1.501 70.439 68.868 0.117 0.000 1.135 189 T HN 1.040 nan 8.240 nan 0.000 0.562 190 A N 0.387 123.229 122.820 0.036 0.000 1.917 190 A HA -0.139 4.181 4.320 0.000 0.000 0.219 190 A C 2.032 179.631 177.584 0.024 0.000 1.182 190 A CA 2.314 54.362 52.037 0.019 0.000 0.633 190 A CB -1.453 17.559 19.000 0.021 0.000 0.819 190 A HN 0.964 nan 8.150 nan 0.000 0.448 191 D N -0.224 120.197 120.400 0.036 0.000 2.106 191 D HA -0.128 4.512 4.640 0.000 0.000 0.191 191 D C 2.195 178.518 176.300 0.038 0.000 0.997 191 D CA 1.925 55.947 54.000 0.036 0.000 0.834 191 D CB -0.403 40.422 40.800 0.041 0.000 0.956 191 D HN 0.359 nan 8.370 nan 0.000 0.448 192 A N 0.020 122.867 122.820 0.043 0.000 1.927 192 A HA -0.210 4.110 4.320 0.000 0.000 0.220 192 A C 2.511 180.128 177.584 0.054 0.000 1.185 192 A CA 2.152 54.218 52.037 0.049 0.000 0.639 192 A CB -0.910 18.120 19.000 0.049 0.000 0.820 192 A HN 0.240 nan 8.150 nan 0.000 0.451 193 V N -0.213 119.727 119.914 0.045 0.000 2.913 193 V HA -0.233 3.887 4.120 0.000 0.000 0.260 193 V C 2.240 178.360 176.094 0.044 0.000 1.098 193 V CA 2.108 64.435 62.300 0.046 0.000 1.121 193 V CB -0.786 31.034 31.823 -0.004 0.000 0.714 193 V HN 0.546 nan 8.190 nan 0.000 0.487 194 K N 0.339 120.761 120.400 0.035 0.000 1.991 194 K HA -0.158 4.162 4.320 0.000 0.000 0.207 194 K C 2.336 178.961 176.600 0.041 0.000 1.045 194 K CA 1.527 57.833 56.287 0.032 0.000 0.937 194 K CB -0.205 32.310 32.500 0.025 0.000 0.720 194 K HN 0.427 nan 8.250 nan 0.000 0.438 195 Q N 0.566 120.393 119.800 0.044 0.000 2.083 195 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 195 Q C 1.932 177.966 176.000 0.058 0.000 0.969 195 Q CA 0.901 56.732 55.803 0.047 0.000 0.838 195 Q CB -0.197 28.568 28.738 0.044 0.000 0.900 195 Q HN 0.018 nan 8.270 nan 0.000 0.436 196 V N 1.268 121.223 119.914 0.069 0.000 3.241 196 V HA -0.171 3.949 4.120 0.000 0.000 0.269 196 V C 1.985 178.144 176.094 0.108 0.000 1.151 196 V CA 1.566 63.916 62.300 0.084 0.000 1.158 196 V CB -0.517 31.363 31.823 0.095 0.000 0.764 196 V HN 0.351 nan 8.190 nan 0.000 0.508 197 E N 1.229 121.488 120.200 0.099 0.000 2.152 197 E HA -0.189 4.161 4.350 0.000 0.000 0.192 197 E C 2.035 178.685 176.600 0.083 0.000 0.983 197 E CA 1.471 57.935 56.400 0.106 0.000 0.818 197 E CB 0.075 29.817 29.700 0.069 0.000 0.758 197 E HN 0.667 nan 8.360 nan 0.000 0.467 198 E N -1.321 118.917 120.200 0.063 0.000 2.601 198 E HA 0.158 4.508 4.350 0.000 0.000 0.219 198 E C 1.429 178.058 176.600 0.048 0.000 0.964 198 E CA -0.188 56.242 56.400 0.051 0.000 1.050 198 E CB 0.095 29.820 29.700 0.041 0.000 1.068 198 E HN 0.269 nan 8.360 nan 0.000 0.496 199 M N 0.385 120.017 119.600 0.054 0.000 2.074 199 M HA -0.123 4.357 4.480 0.000 0.000 0.259 199 M C 1.401 177.733 176.300 0.054 0.000 1.079 199 M CA 1.250 56.584 55.300 0.056 0.000 1.119 199 M CB 0.056 32.694 32.600 0.062 0.000 1.297 199 M HN 0.195 nan 8.290 nan 0.000 0.416 200 L N 1.029 122.278 121.223 0.043 0.000 2.263 200 L HA -0.090 4.250 4.340 0.000 0.000 0.216 200 L C 1.335 178.219 176.870 0.023 0.000 1.111 200 L CA 1.269 56.120 54.840 0.018 0.000 0.773 200 L CB -2.395 39.649 42.059 -0.025 0.000 0.906 200 L HN 0.670 nan 8.230 nan 0.000 0.439 201 A N 0.000 122.841 122.820 0.035 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.057 52.037 0.034 0.000 0.836 201 A CB 0.000 19.019 19.000 0.031 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486