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 2bdi_1_H DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.024 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 17 I N 4.686 125.275 120.570 0.032 0.000 2.321 17 I HA 0.325 4.504 4.170 0.014 0.000 0.291 17 I C 0.723 176.856 176.117 0.025 0.000 0.998 17 I CA -0.247 61.071 61.300 0.029 0.000 1.227 17 I CB 0.577 38.597 38.000 0.034 0.000 1.368 17 I HN 0.710 nan 8.210 nan 0.000 0.466 18 N N 3.214 121.926 118.700 0.020 0.000 2.758 18 N HA -0.145 4.603 4.740 0.014 0.000 0.248 18 N C 0.342 175.860 175.510 0.014 0.000 1.076 18 N CA 0.675 53.735 53.050 0.017 0.000 0.696 18 N CB -0.595 37.903 38.487 0.020 0.000 0.979 18 N HN 0.930 nan 8.380 nan 0.000 0.550 19 G N -0.481 108.324 108.800 0.008 0.000 3.119 19 G HA2 0.751 4.720 3.960 0.014 0.000 0.206 19 G HA3 0.751 4.720 3.960 0.014 0.000 0.206 19 G C -0.782 174.116 174.900 -0.004 0.000 1.313 19 G CA -0.354 44.746 45.100 0.001 0.000 1.010 19 G HN 0.173 nan 8.290 nan 0.000 0.578 20 E N -0.889 119.304 120.200 -0.012 0.000 2.446 20 E HA 0.256 4.614 4.350 0.014 0.000 0.276 20 E C -1.669 174.918 176.600 -0.022 0.000 0.969 20 E CA -0.874 55.520 56.400 -0.010 0.000 0.800 20 E CB 1.929 31.628 29.700 -0.001 0.000 1.341 20 E HN 0.297 nan 8.360 nan 0.000 0.460 21 D N 1.318 121.712 120.400 -0.010 0.000 2.502 21 D HA 0.009 4.658 4.640 0.014 0.000 0.249 21 D C -0.298 176.014 176.300 0.019 0.000 1.188 21 D CA 0.281 54.281 54.000 -0.000 0.000 0.890 21 D CB -0.058 40.772 40.800 0.050 0.000 1.140 21 D HN 0.282 nan 8.370 nan 0.000 0.505 22 c N 1.996 120.595 118.600 -0.002 0.000 2.727 22 c HA 0.084 4.663 4.570 0.014 0.000 0.401 22 c C 1.406 175.530 174.090 0.056 0.000 1.294 22 c CA -0.562 55.774 56.329 0.012 0.000 2.134 22 c CB 0.375 42.859 42.510 -0.042 0.000 2.724 22 c HN 0.579 nan 8.230 nan 0.000 0.677 23 S N 2.937 118.625 115.700 -0.020 0.000 2.481 23 S HA 0.136 4.615 4.470 0.014 0.000 0.282 23 S C -2.288 172.206 174.600 -0.176 0.000 1.243 23 S CA -0.812 57.343 58.200 -0.074 0.000 1.078 23 S CB -0.091 63.079 63.200 -0.050 0.000 0.916 23 S HN 0.519 nan 8.310 nan 0.000 0.495 24 P HA -0.076 nan 4.420 nan 0.000 0.255 24 P C -0.077 177.010 177.300 -0.354 0.000 1.151 24 P CA 0.933 63.571 63.100 -0.769 0.000 0.767 24 P CB -0.078 31.222 31.700 -0.667 0.000 0.736 25 H N 0.303 119.277 119.070 -0.161 0.000 2.992 25 H HA -0.139 4.427 4.556 0.016 0.000 0.266 25 H C 0.986 176.199 175.328 -0.192 0.000 1.200 25 H CA 1.077 57.040 56.048 -0.142 0.000 1.135 25 H CB -2.091 27.597 29.762 -0.123 0.000 1.282 25 H HN 0.542 nan 8.280 nan 0.000 0.351 26 S N -0.165 115.452 115.700 -0.138 0.000 2.522 26 S HA -0.021 4.458 4.470 0.014 0.000 0.227 26 S C 0.964 175.371 174.600 -0.322 0.000 0.986 26 S CA 0.419 58.527 58.200 -0.154 0.000 0.929 26 S CB 0.374 63.523 63.200 -0.086 0.000 0.769 26 S HN 0.338 nan 8.310 nan 0.000 0.529 27 Q N 1.133 120.641 119.800 -0.487 0.000 2.965 27 Q HA 0.286 4.635 4.340 0.014 0.000 0.288 27 Q C -2.371 172.937 176.000 -1.154 0.000 0.974 27 Q CA -1.717 53.450 55.803 -1.060 0.000 0.849 27 Q CB 1.044 29.471 28.738 -0.519 0.000 1.280 27 Q HN 0.332 nan 8.270 nan 0.000 0.441 28 P HA -0.125 nan 4.420 nan 0.000 0.229 28 P C 0.392 177.482 177.300 -0.350 0.000 1.150 28 P CA 0.941 63.741 63.100 -0.500 0.000 0.765 28 P CB -0.077 31.447 31.700 -0.294 0.000 0.783 29 W N -0.664 120.664 121.300 0.047 0.000 3.197 29 W HA 0.392 5.060 4.660 0.013 0.000 0.274 29 W C 0.657 177.213 176.519 0.062 0.000 1.297 29 W CA -0.716 56.659 57.345 0.049 0.000 1.662 29 W CB -1.550 27.931 29.460 0.035 0.000 1.106 29 W HN -0.141 nan 8.180 nan 0.000 0.663 30 Q N 2.517 122.295 119.800 -0.037 0.000 2.289 30 Q HA 0.419 4.767 4.340 0.014 0.000 0.273 30 Q C -0.437 175.668 176.000 0.175 0.000 1.029 30 Q CA 0.399 56.276 55.803 0.123 0.000 0.896 30 Q CB 0.823 29.551 28.738 -0.018 0.000 1.182 30 Q HN 0.249 nan 8.270 nan 0.000 0.385 31 A N 3.367 126.307 122.820 0.201 0.000 2.331 31 A HA 0.811 5.140 4.320 0.014 0.000 0.320 31 A C -0.978 176.693 177.584 0.145 0.000 1.138 31 A CA -0.251 51.872 52.037 0.143 0.000 0.790 31 A CB 1.254 20.303 19.000 0.082 0.000 1.206 31 A HN 0.839 nan 8.150 nan 0.000 0.470 32 A N 2.008 124.852 122.820 0.040 0.000 2.301 32 A HA 0.686 5.014 4.320 0.014 0.000 0.312 32 A C -0.913 176.541 177.584 -0.216 0.000 1.182 32 A CA -0.353 51.596 52.037 -0.147 0.000 0.826 32 A CB 0.306 18.985 19.000 -0.535 0.000 1.134 32 A HN 0.733 nan 8.150 nan 0.000 0.501 33 L N 3.134 124.148 121.223 -0.347 0.000 2.294 33 L HA 0.485 4.833 4.340 0.014 0.000 0.283 33 L C 0.003 176.524 176.870 -0.580 0.000 1.015 33 L CA -0.197 54.355 54.840 -0.480 0.000 0.831 33 L CB 1.382 42.989 42.059 -0.754 0.000 1.217 33 L HN 0.582 nan 8.230 nan 0.000 0.420 34 V N 1.299 121.115 119.914 -0.164 0.000 2.667 34 V HA 0.697 4.826 4.120 0.014 0.000 0.308 34 V C 0.227 176.498 176.094 0.294 0.000 1.048 34 V CA -0.727 61.592 62.300 0.031 0.000 0.928 34 V CB 2.122 33.920 31.823 -0.043 0.000 1.004 34 V HN 0.613 nan 8.190 nan 0.000 0.444 35 M N 0.927 120.736 119.600 0.348 0.000 2.330 35 M HA 0.465 4.953 4.480 0.014 0.000 0.218 35 M C 1.541 177.892 176.300 0.085 0.000 0.801 35 M CA -0.363 55.057 55.300 0.200 0.000 1.764 35 M CB 0.326 32.976 32.600 0.083 0.000 1.138 35 M HN 0.883 nan 8.290 nan 0.000 0.873 36 E N 1.408 121.628 120.200 0.033 0.000 2.132 36 E HA -0.242 4.116 4.350 0.014 0.000 0.218 36 E C 0.496 177.106 176.600 0.018 0.000 1.058 36 E CA 2.294 58.702 56.400 0.014 0.000 0.882 36 E CB -0.226 29.475 29.700 0.001 0.000 0.774 36 E HN 0.578 nan 8.360 nan 0.000 0.467 37 N N -1.417 117.298 118.700 0.024 0.000 2.228 37 N HA 0.153 4.902 4.740 0.014 0.000 0.237 37 N C -0.922 174.592 175.510 0.007 0.000 1.382 37 N CA -0.059 52.996 53.050 0.008 0.000 0.787 37 N CB 1.285 39.772 38.487 -0.000 0.000 1.320 37 N HN 0.049 nan 8.380 nan 0.000 0.507 41 F N 1.599 121.559 119.950 0.016 0.000 2.831 41 F HA 0.649 5.183 4.527 0.011 0.000 0.334 41 F C 0.219 176.060 175.800 0.068 0.000 1.071 41 F CA -0.331 57.698 58.000 0.050 0.000 1.172 41 F CB 0.224 39.255 39.000 0.052 0.000 1.054 41 F HN 0.346 nan 8.300 nan 0.000 0.572 42 c N -0.672 117.628 118.600 -0.499 0.000 3.276 42 c HA 0.782 5.360 4.570 0.014 0.000 0.370 42 c C -0.562 173.404 174.090 -0.207 0.000 1.624 42 c CA -0.399 55.781 56.329 -0.248 0.000 1.179 42 c CB 1.436 43.787 42.510 -0.265 0.000 1.909 42 c HN 0.381 nan 8.230 nan 0.000 0.434 43 S N -1.317 114.333 115.700 -0.084 0.000 2.671 43 S HA 0.930 5.409 4.470 0.014 0.000 0.277 43 S C -0.507 174.092 174.600 -0.001 0.000 1.165 43 S CA -0.008 58.207 58.200 0.026 0.000 0.822 43 S CB 2.016 65.308 63.200 0.154 0.000 1.150 43 S HN 1.349 nan 8.310 nan 0.000 0.479 44 G N -0.273 108.558 108.800 0.053 0.000 2.687 44 G HA2 0.641 4.610 3.960 0.014 0.000 0.291 44 G HA3 0.641 4.610 3.960 0.014 0.000 0.291 44 G C -2.084 172.888 174.900 0.121 0.000 1.420 44 G CA -0.477 44.651 45.100 0.047 0.000 0.796 44 G HN 0.655 nan 8.290 nan 0.000 0.485 45 V N 0.602 120.592 119.914 0.128 0.000 2.531 45 V HA 0.376 4.505 4.120 0.014 0.000 0.301 45 V C -0.498 175.707 176.094 0.184 0.000 1.034 45 V CA -0.721 61.694 62.300 0.192 0.000 0.865 45 V CB 1.630 33.542 31.823 0.148 0.000 0.995 45 V HN 0.698 nan 8.190 nan 0.000 0.424 46 L N 6.801 128.162 121.223 0.230 0.000 2.600 46 L HA 0.195 4.543 4.340 0.014 0.000 0.278 46 L C 0.948 177.946 176.870 0.213 0.000 1.139 46 L CA 0.674 55.642 54.840 0.213 0.000 0.933 46 L CB 0.980 43.161 42.059 0.203 0.000 1.266 46 L HN 0.651 nan 8.230 nan 0.000 0.471 47 V N 1.807 121.845 119.914 0.206 0.000 3.542 47 V HA 0.377 4.506 4.120 0.014 0.000 0.296 47 V C 0.334 176.576 176.094 0.246 0.000 1.364 47 V CA -0.009 62.394 62.300 0.172 0.000 1.118 47 V CB -1.001 30.892 31.823 0.117 0.000 0.972 47 V HN 0.869 nan 8.190 nan 0.000 0.430 48 H N -0.779 118.385 119.070 0.156 0.000 3.005 48 H HA 0.285 4.849 4.556 0.014 0.000 0.311 48 H C -3.066 172.367 175.328 0.176 0.000 1.366 48 H CA -0.538 55.614 56.048 0.173 0.000 1.210 48 H CB 1.839 31.745 29.762 0.239 0.000 1.894 48 H HN -0.185 nan 8.280 nan 0.000 0.520 49 P HA -0.102 nan 4.420 nan 0.000 0.216 49 P C 0.658 178.092 177.300 0.223 0.000 1.150 49 P CA 1.546 64.682 63.100 0.059 0.000 0.843 49 P CB 0.298 31.922 31.700 -0.127 0.000 0.787 50 Q N -2.550 117.559 119.800 0.515 0.000 2.157 50 Q HA 0.139 4.487 4.340 0.014 0.000 0.229 50 Q C -1.138 174.711 176.000 -0.253 0.000 0.827 50 Q CA -0.214 55.618 55.803 0.047 0.000 1.055 50 Q CB 0.275 28.943 28.738 -0.116 0.000 1.157 50 Q HN 0.184 nan 8.270 nan 0.000 0.482 51 W N -0.300 121.067 121.300 0.112 0.000 3.097 51 W HA 0.472 5.141 4.660 0.013 0.000 0.335 51 W C -1.080 175.462 176.519 0.039 0.000 1.114 51 W CA -0.736 56.615 57.345 0.010 0.000 1.231 51 W CB 1.575 30.980 29.460 -0.091 0.000 1.388 51 W HN -0.316 nan 8.180 nan 0.000 0.485 52 V N 5.006 125.088 119.914 0.279 0.000 2.409 52 V HA 0.359 4.487 4.120 0.014 0.000 0.291 52 V C -0.550 175.621 176.094 0.129 0.000 1.020 52 V CA -0.898 61.493 62.300 0.153 0.000 0.848 52 V CB 1.252 33.103 31.823 0.046 0.000 0.990 52 V HN 0.364 nan 8.190 nan 0.000 0.430 53 L N 5.042 126.334 121.223 0.116 0.000 2.350 53 L HA 0.802 5.150 4.340 0.014 0.000 0.275 53 L C 0.137 177.040 176.870 0.055 0.000 1.099 53 L CA 1.133 56.029 54.840 0.094 0.000 0.808 53 L CB 1.524 43.643 42.059 0.099 0.000 1.149 53 L HN 0.796 nan 8.230 nan 0.000 0.442 54 S N 2.432 118.151 115.700 0.032 0.000 2.703 54 S HA 0.838 5.316 4.470 0.014 0.000 0.273 54 S C -1.447 173.131 174.600 -0.036 0.000 1.178 54 S CA -0.201 57.990 58.200 -0.014 0.000 0.838 54 S CB 0.782 63.939 63.200 -0.072 0.000 1.178 54 S HN 1.008 nan 8.310 nan 0.000 0.494 55 A N 1.124 123.888 122.820 -0.095 0.000 2.320 55 A HA 0.697 5.026 4.320 0.014 0.000 0.287 55 A C 1.347 178.820 177.584 -0.186 0.000 1.181 55 A CA 0.265 52.212 52.037 -0.151 0.000 0.831 55 A CB 0.139 18.968 19.000 -0.285 0.000 1.102 55 A HN 1.519 nan 8.150 nan 0.000 0.513 56 A N 1.924 124.599 122.820 -0.241 0.000 1.997 56 A HA -0.218 4.110 4.320 0.014 0.000 0.221 56 A C 1.657 179.051 177.584 -0.316 0.000 1.172 56 A CA 1.878 53.661 52.037 -0.424 0.000 0.645 56 A CB -1.013 17.342 19.000 -1.074 0.000 0.813 56 A HN 1.112 nan 8.150 nan 0.000 0.454 57 H N -2.554 116.384 119.070 -0.220 0.000 2.612 57 H HA 0.147 4.711 4.556 0.013 0.000 0.285 57 H C 0.848 176.265 175.328 0.149 0.000 1.066 57 H CA 0.750 56.819 56.048 0.035 0.000 1.180 57 H CB -0.638 29.218 29.762 0.157 0.000 1.312 57 H HN 0.389 nan 8.280 nan 0.000 0.606 58 c N 0.217 118.845 118.600 0.048 0.000 3.228 58 c HA 0.161 4.740 4.570 0.014 0.000 0.290 58 c C 0.953 175.289 174.090 0.410 0.000 1.301 58 c CA -0.715 55.743 56.329 0.216 0.000 1.703 58 c CB -1.322 41.257 42.510 0.114 0.000 2.141 58 c HN 0.626 nan 8.230 nan 0.000 0.656 59 F N 3.117 123.192 119.950 0.208 0.000 2.623 59 F HA 0.077 4.612 4.527 0.013 0.000 0.381 59 F C 0.504 176.426 175.800 0.203 0.000 1.081 59 F CA 1.424 59.596 58.000 0.288 0.000 1.293 59 F CB 0.526 39.616 39.000 0.150 0.000 1.006 59 F HN 0.276 nan 8.300 nan 0.000 0.578 60 Q N 4.153 123.500 119.800 -0.755 0.000 2.615 60 Q HA 0.216 4.565 4.340 0.014 0.000 0.298 60 Q C -0.058 175.168 176.000 -1.289 0.000 1.023 60 Q CA -0.843 54.469 55.803 -0.818 0.000 0.768 60 Q CB 1.390 29.714 28.738 -0.689 0.000 1.500 60 Q HN 0.637 nan 8.270 nan 0.000 0.441 61 N N 0.133 118.441 118.700 -0.652 0.000 2.395 61 N HA -0.003 4.745 4.740 0.014 0.000 0.175 61 N C 0.104 175.315 175.510 -0.497 0.000 1.029 61 N CA 0.655 53.447 53.050 -0.430 0.000 0.897 61 N CB 0.559 38.949 38.487 -0.161 0.000 0.991 61 N HN 0.564 nan 8.380 nan 0.000 0.441 62 S N -0.647 114.691 115.700 -0.603 0.000 2.533 62 S HA 0.579 5.057 4.470 0.014 0.000 0.271 62 S C -1.420 172.879 174.600 -0.501 0.000 1.143 62 S CA -0.895 57.027 58.200 -0.463 0.000 0.891 62 S CB 1.068 64.144 63.200 -0.206 0.000 1.105 62 S HN 0.068 nan 8.310 nan 0.000 0.468 63 Y N 0.223 120.497 120.300 -0.043 0.000 2.549 63 Y HA 0.687 5.245 4.550 0.013 0.000 0.339 63 Y C 0.424 176.326 175.900 0.002 0.000 1.053 63 Y CA -1.072 57.036 58.100 0.013 0.000 1.105 63 Y CB 2.223 40.691 38.460 0.014 0.000 1.258 63 Y HN 0.677 nan 8.280 nan 0.000 0.478 64 T N 3.066 117.733 114.554 0.188 0.000 3.250 64 T HA 0.453 4.812 4.350 0.014 0.000 0.391 64 T C -0.281 174.444 174.700 0.042 0.000 1.502 64 T CA -0.417 61.732 62.100 0.082 0.000 1.320 64 T CB -0.679 68.221 68.868 0.052 0.000 1.102 64 T HN 0.347 nan 8.240 nan 0.000 0.610 65 I N 2.054 122.641 120.570 0.030 0.000 2.496 65 I HA 0.442 4.620 4.170 0.014 0.000 0.285 65 I C 1.066 177.166 176.117 -0.029 0.000 1.080 65 I CA -0.219 61.071 61.300 -0.018 0.000 1.404 65 I CB 0.837 38.827 38.000 -0.017 0.000 1.403 65 I HN 0.547 nan 8.210 nan 0.000 0.539 66 G N 7.180 115.946 108.800 -0.056 0.000 2.437 66 G HA2 0.648 4.616 3.960 0.014 0.000 0.315 66 G HA3 0.648 4.616 3.960 0.014 0.000 0.315 66 G C -0.591 174.306 174.900 -0.004 0.000 1.210 66 G CA -0.426 44.644 45.100 -0.051 0.000 0.943 66 G HN 0.410 nan 8.290 nan 0.000 0.471 70 L N -0.658 120.682 121.223 0.194 0.000 2.469 70 L HA 0.721 5.069 4.340 0.014 0.000 0.253 70 L C 1.190 178.218 176.870 0.263 0.000 1.143 70 L CA -0.656 54.314 54.840 0.218 0.000 0.804 70 L CB 1.329 43.471 42.059 0.138 0.000 1.214 70 L HN 0.251 nan 8.230 nan 0.000 0.476 71 H N -1.601 117.556 119.070 0.146 0.000 2.612 71 H HA 0.150 4.716 4.556 0.016 0.000 0.193 71 H C 0.075 175.563 175.328 0.267 0.000 0.875 71 H CA 0.432 56.522 56.048 0.069 0.000 0.923 71 H CB 0.507 30.123 29.762 -0.243 0.000 1.170 71 H HN 0.577 nan 8.280 nan 0.000 0.459 72 S N 0.975 116.780 115.700 0.176 0.000 2.621 72 S HA 0.395 4.873 4.470 0.014 0.000 0.302 72 S C -0.205 174.395 174.600 0.001 0.000 1.093 72 S CA -0.945 57.317 58.200 0.103 0.000 1.017 72 S CB 1.535 64.786 63.200 0.086 0.000 1.077 72 S HN 0.280 nan 8.310 nan 0.000 0.517 73 L N 2.308 123.451 121.223 -0.132 0.000 2.505 73 L HA 0.342 4.690 4.340 0.014 0.000 0.275 73 L C 1.043 177.825 176.870 -0.148 0.000 1.264 73 L CA 0.049 54.718 54.840 -0.285 0.000 1.148 73 L CB -0.850 41.006 42.059 -0.338 0.000 1.377 73 L HN 1.033 nan 8.230 nan 0.000 0.442 74 A N 1.569 124.367 122.820 -0.036 0.000 1.704 74 A HA 0.018 4.346 4.320 0.014 0.000 0.205 74 A C 0.990 178.576 177.584 0.004 0.000 1.837 74 A CA -0.108 51.918 52.037 -0.018 0.000 1.364 74 A CB 0.269 19.249 19.000 -0.033 0.000 1.377 74 A HN 0.593 nan 8.150 nan 0.000 0.390 75 D N 0.532 120.932 120.400 -0.000 0.000 3.008 75 D HA 0.124 4.772 4.640 0.014 0.000 0.242 75 D C 0.271 176.579 176.300 0.015 0.000 1.222 75 D CA 0.257 54.260 54.000 0.006 0.000 0.883 75 D CB 0.201 41.001 40.800 -0.000 0.000 1.110 75 D HN 0.576 nan 8.370 nan 0.000 0.455 76 Q N -0.473 119.344 119.800 0.027 0.000 1.921 76 Q HA 0.064 4.412 4.340 0.014 0.000 0.192 76 Q C -0.569 175.468 176.000 0.063 0.000 0.755 76 Q CA -0.170 55.656 55.803 0.039 0.000 0.904 76 Q CB 1.261 30.023 28.738 0.041 0.000 1.222 76 Q HN 0.145 nan 8.270 nan 0.000 0.417 77 E N 1.085 121.326 120.200 0.068 0.000 2.185 77 E HA 0.252 4.611 4.350 0.014 0.000 0.261 77 E C -2.229 174.411 176.600 0.067 0.000 0.879 77 E CA -1.736 54.730 56.400 0.109 0.000 0.756 77 E CB 2.129 31.925 29.700 0.159 0.000 1.152 77 E HN -0.074 nan 8.360 nan 0.000 0.416 78 P HA -0.172 nan 4.420 nan 0.000 0.207 78 P C 1.221 178.512 177.300 -0.016 0.000 0.938 78 P CA 1.388 64.484 63.100 -0.007 0.000 0.948 78 P CB 0.103 31.777 31.700 -0.043 0.000 0.643 79 G N -0.663 108.104 108.800 -0.056 0.000 2.657 79 G HA2 -0.136 3.832 3.960 0.014 0.000 0.210 79 G HA3 -0.136 3.832 3.960 0.014 0.000 0.210 79 G C 0.399 175.295 174.900 -0.007 0.000 1.145 79 G CA 0.521 45.593 45.100 -0.047 0.000 0.776 79 G HN 0.522 nan 8.290 nan 0.000 0.540 80 S N -0.980 114.735 115.700 0.024 0.000 2.568 80 S HA 0.387 4.866 4.470 0.014 0.000 0.282 80 S C -0.204 174.407 174.600 0.018 0.000 1.338 80 S CA -0.241 57.984 58.200 0.041 0.000 1.045 80 S CB 1.429 64.664 63.200 0.058 0.000 0.873 80 S HN 0.352 nan 8.310 nan 0.000 0.516 81 Q N 1.640 121.449 119.800 0.016 0.000 2.295 81 Q HA 0.298 4.647 4.340 0.014 0.000 0.259 81 Q C -1.094 174.906 176.000 -0.000 0.000 0.966 81 Q CA -0.465 55.342 55.803 0.005 0.000 0.763 81 Q CB 1.753 30.493 28.738 0.005 0.000 1.283 81 Q HN 0.678 nan 8.270 nan 0.000 0.445 82 M N 3.734 123.329 119.600 -0.007 0.000 3.213 82 M HA 0.130 4.619 4.480 0.014 0.000 0.275 82 M C 0.159 176.455 176.300 -0.008 0.000 1.424 82 M CA -0.105 55.187 55.300 -0.013 0.000 1.561 82 M CB -0.888 31.701 32.600 -0.018 0.000 1.109 82 M HN 0.436 nan 8.290 nan 0.000 0.552 83 V N 0.607 120.518 119.914 -0.005 0.000 3.489 83 V HA 0.435 4.563 4.120 0.014 0.000 0.297 83 V C 0.204 176.299 176.094 0.003 0.000 1.071 83 V CA -0.420 61.878 62.300 -0.004 0.000 1.074 83 V CB 0.916 32.735 31.823 -0.006 0.000 1.188 83 V HN 0.704 nan 8.190 nan 0.000 0.458 84 E N -0.037 120.164 120.200 0.001 0.000 2.369 84 E HA 0.821 5.180 4.350 0.014 0.000 0.270 84 E C -0.764 175.844 176.600 0.014 0.000 0.909 84 E CA -0.658 55.751 56.400 0.015 0.000 0.775 84 E CB 2.219 31.921 29.700 0.003 0.000 1.270 84 E HN 1.223 nan 8.360 nan 0.000 0.445 85 A N 0.327 123.178 122.820 0.052 0.000 2.610 85 A HA 0.579 4.908 4.320 0.014 0.000 0.291 85 A C -0.366 177.269 177.584 0.085 0.000 1.086 85 A CA -0.210 51.861 52.037 0.056 0.000 0.677 85 A CB 1.337 20.375 19.000 0.063 0.000 1.278 85 A HN 0.624 nan 8.150 nan 0.000 0.414 86 S N -0.209 115.518 115.700 0.045 0.000 2.612 86 S HA 0.244 4.723 4.470 0.014 0.000 0.278 86 S C 0.098 174.714 174.600 0.027 0.000 1.082 86 S CA 0.087 58.279 58.200 -0.013 0.000 1.185 86 S CB -0.330 62.840 63.200 -0.050 0.000 1.077 86 S HN 0.997 nan 8.310 nan 0.000 0.585 87 L N 4.074 125.324 121.223 0.045 0.000 2.325 87 L HA 0.554 4.903 4.340 0.014 0.000 0.284 87 L C -0.984 175.985 176.870 0.165 0.000 1.089 87 L CA -0.016 54.870 54.840 0.077 0.000 0.836 87 L CB 0.820 42.890 42.059 0.019 0.000 1.184 87 L HN 0.404 nan 8.230 nan 0.000 0.444 88 S N 3.832 119.676 115.700 0.240 0.000 2.532 88 S HA 0.680 5.158 4.470 0.014 0.000 0.301 88 S C -0.587 174.232 174.600 0.364 0.000 1.083 88 S CA -0.801 57.592 58.200 0.322 0.000 1.025 88 S CB 2.252 65.669 63.200 0.361 0.000 1.056 88 S HN 0.321 nan 8.310 nan 0.000 0.494 89 V N 2.818 122.949 119.914 0.361 0.000 2.380 89 V HA 0.395 4.523 4.120 0.014 0.000 0.286 89 V C 0.141 176.486 176.094 0.419 0.000 1.015 89 V CA -0.708 61.804 62.300 0.353 0.000 0.834 89 V CB 0.926 32.909 31.823 0.267 0.000 1.009 89 V HN 0.800 nan 8.190 nan 0.000 0.428 90 R N 2.067 122.770 120.500 0.338 0.000 2.582 90 R HA 0.305 4.653 4.340 0.014 0.000 0.271 90 R C 0.194 176.596 176.300 0.169 0.000 1.078 90 R CA -0.716 55.507 56.100 0.205 0.000 1.127 90 R CB 0.693 31.044 30.300 0.085 0.000 1.038 90 R HN 0.717 nan 8.270 nan 0.000 0.500 91 H N 3.532 122.476 119.070 -0.211 0.000 2.886 91 H HA 0.018 4.583 4.556 0.014 0.000 0.329 91 H C -1.645 173.582 175.328 -0.168 0.000 1.044 91 H CA -1.624 54.103 56.048 -0.535 0.000 1.456 91 H CB 1.249 30.428 29.762 -0.972 0.000 1.464 91 H HN 0.318 nan 8.280 nan 0.000 0.573 92 P HA -0.223 nan 4.420 nan 0.000 0.219 92 P C 0.617 177.983 177.300 0.109 0.000 1.161 92 P CA 1.633 64.690 63.100 -0.072 0.000 0.909 92 P CB 0.333 31.929 31.700 -0.173 0.000 0.793 93 E N -2.240 118.155 120.200 0.324 0.000 2.437 93 E HA -0.007 4.352 4.350 0.014 0.000 0.189 93 E C 0.303 176.959 176.600 0.093 0.000 1.054 93 E CA -0.418 56.089 56.400 0.178 0.000 0.874 93 E CB -0.878 28.919 29.700 0.161 0.000 1.011 93 E HN 0.380 nan 8.360 nan 0.000 0.474 94 Y N 2.636 122.940 120.300 0.007 0.000 2.805 94 Y HA -0.134 4.424 4.550 0.013 0.000 0.337 94 Y C 1.218 177.072 175.900 -0.078 0.000 1.252 94 Y CA 0.152 58.208 58.100 -0.074 0.000 1.515 94 Y CB 0.217 38.647 38.460 -0.049 0.000 1.305 94 Y HN 0.138 nan 8.280 nan 0.000 0.600 95 N N 2.743 120.954 118.700 -0.816 0.000 2.713 95 N HA -0.251 4.498 4.740 0.014 0.000 0.251 95 N C -1.233 174.035 175.510 -0.403 0.000 1.117 95 N CA 0.983 53.578 53.050 -0.758 0.000 0.770 95 N CB -0.425 37.391 38.487 -1.119 0.000 1.137 95 N HN 0.653 nan 8.380 nan 0.000 0.566 96 R N 0.206 120.527 120.500 -0.298 0.000 2.545 96 R HA 0.390 4.739 4.340 0.014 0.000 0.289 96 R C -2.514 173.626 176.300 -0.267 0.000 1.327 96 R CA -1.161 54.805 56.100 -0.223 0.000 1.040 96 R CB 1.750 31.961 30.300 -0.148 0.000 1.176 96 R HN 0.090 nan 8.270 nan 0.000 0.518 97 P HA 0.045 nan 4.420 nan 0.000 0.274 97 P C -0.101 177.043 177.300 -0.261 0.000 1.260 97 P CA -0.866 62.082 63.100 -0.253 0.000 0.793 97 P CB 0.515 32.076 31.700 -0.232 0.000 1.048 98 L N 2.124 123.219 121.223 -0.214 0.000 2.640 98 L HA -0.112 4.237 4.340 0.014 0.000 0.280 98 L C 0.714 177.425 176.870 -0.265 0.000 1.229 98 L CA 0.967 55.666 54.840 -0.234 0.000 0.919 98 L CB -1.342 40.606 42.059 -0.186 0.000 1.168 98 L HN 0.399 nan 8.230 nan 0.000 0.496 99 L N 2.154 123.193 121.223 -0.306 0.000 4.982 99 L HA -0.299 4.050 4.340 0.014 0.000 0.402 99 L C 1.007 177.820 176.870 -0.093 0.000 0.863 99 L CA 0.739 55.419 54.840 -0.268 0.000 1.876 99 L CB -2.007 39.746 42.059 -0.509 0.000 1.554 99 L HN 0.875 nan 8.230 nan 0.000 0.603 100 A N 0.269 123.001 122.820 -0.145 0.000 2.327 100 A HA 0.480 4.808 4.320 0.014 0.000 0.255 100 A C 1.011 178.597 177.584 0.004 0.000 1.099 100 A CA 0.801 52.788 52.037 -0.082 0.000 0.801 100 A CB -0.094 18.689 19.000 -0.362 0.000 1.062 100 A HN 0.556 nan 8.150 nan 0.000 0.496 101 N N -0.285 118.445 118.700 0.051 0.000 2.707 101 N HA -0.168 4.581 4.740 0.014 0.000 0.253 101 N C -0.636 174.819 175.510 -0.092 0.000 0.998 101 N CA 1.041 54.005 53.050 -0.142 0.000 0.751 101 N CB -0.788 37.510 38.487 -0.315 0.000 0.920 101 N HN 0.678 nan 8.380 nan 0.000 0.539 102 D N 1.075 121.499 120.400 0.040 0.000 3.032 102 D HA 0.135 4.783 4.640 0.014 0.000 0.241 102 D C -0.150 176.073 176.300 -0.129 0.000 1.196 102 D CA -0.114 53.927 54.000 0.069 0.000 0.927 102 D CB -0.259 40.690 40.800 0.250 0.000 1.129 102 D HN 0.575 nan 8.370 nan 0.000 0.458 103 L N -1.863 119.181 121.223 -0.299 0.000 2.354 103 L HA 0.738 5.087 4.340 0.014 0.000 0.264 103 L C -0.795 175.982 176.870 -0.155 0.000 1.008 103 L CA -1.113 53.588 54.840 -0.232 0.000 0.819 103 L CB 2.317 44.191 42.059 -0.308 0.000 1.339 103 L HN -0.060 nan 8.230 nan 0.000 0.420 104 M N 3.428 123.034 119.600 0.010 0.000 2.322 104 M HA 0.499 4.988 4.480 0.014 0.000 0.286 104 M C -2.309 174.111 176.300 0.200 0.000 1.111 104 M CA -0.469 54.925 55.300 0.156 0.000 0.941 104 M CB 2.402 35.065 32.600 0.105 0.000 1.671 104 M HN 0.748 nan 8.290 nan 0.000 0.470 105 L N 5.556 126.950 121.223 0.284 0.000 2.276 105 L HA 0.536 4.884 4.340 0.014 0.000 0.286 105 L C -0.709 176.343 176.870 0.304 0.000 1.061 105 L CA -0.466 54.498 54.840 0.206 0.000 0.807 105 L CB 1.408 43.437 42.059 -0.050 0.000 1.177 105 L HN 0.675 nan 8.230 nan 0.000 0.429 106 I N 4.010 124.730 120.570 0.251 0.000 2.339 106 I HA 0.256 4.435 4.170 0.014 0.000 0.290 106 I C 0.029 176.236 176.117 0.150 0.000 0.994 106 I CA -0.592 60.782 61.300 0.123 0.000 1.191 106 I CB 1.636 39.517 38.000 -0.198 0.000 1.343 106 I HN 0.525 nan 8.210 nan 0.000 0.458 107 K N 7.401 127.731 120.400 -0.116 0.000 2.262 107 K HA 0.474 4.802 4.320 0.014 0.000 0.282 107 K C -0.767 175.593 176.600 -0.400 0.000 1.066 107 K CA -0.550 55.264 56.287 -0.788 0.000 0.901 107 K CB 0.748 32.538 32.500 -1.184 0.000 1.089 107 K HN 0.515 nan 8.250 nan 0.000 0.476 108 L N 4.069 125.074 121.223 -0.364 0.000 2.439 108 L HA 0.016 4.365 4.340 0.014 0.000 0.269 108 L C 1.203 177.962 176.870 -0.185 0.000 1.179 108 L CA -0.503 54.225 54.840 -0.186 0.000 0.828 108 L CB 0.546 42.529 42.059 -0.127 0.000 1.106 108 L HN 0.757 nan 8.230 nan 0.000 0.467 109 D N 0.946 121.283 120.400 -0.105 0.000 2.088 109 D HA -0.158 4.491 4.640 0.014 0.000 0.191 109 D C 0.703 176.950 176.300 -0.088 0.000 0.992 109 D CA 1.478 55.425 54.000 -0.089 0.000 0.831 109 D CB 0.193 40.962 40.800 -0.052 0.000 0.973 109 D HN 0.606 nan 8.370 nan 0.000 0.447 110 E N 0.772 120.932 120.200 -0.066 0.000 2.145 110 E HA 0.240 4.599 4.350 0.014 0.000 0.270 110 E C -0.685 175.886 176.600 -0.048 0.000 0.906 110 E CA -0.360 56.009 56.400 -0.052 0.000 0.761 110 E CB 1.298 30.978 29.700 -0.033 0.000 1.116 110 E HN -0.089 nan 8.360 nan 0.000 0.408 111 S N 3.440 119.113 115.700 -0.044 0.000 2.573 111 S HA 0.023 4.502 4.470 0.014 0.000 0.297 111 S C 0.341 174.938 174.600 -0.005 0.000 1.280 111 S CA -0.271 57.919 58.200 -0.017 0.000 1.061 111 S CB 0.086 63.291 63.200 0.007 0.000 0.812 111 S HN 0.446 nan 8.310 nan 0.000 0.500 112 V N 3.112 123.031 119.914 0.008 0.000 2.973 112 V HA 0.711 4.840 4.120 0.014 0.000 0.314 112 V C 0.220 176.316 176.094 0.003 0.000 1.066 112 V CA -0.864 61.439 62.300 0.006 0.000 1.021 112 V CB 1.453 33.286 31.823 0.015 0.000 1.076 112 V HN 0.811 nan 8.190 nan 0.000 0.462 113 S N 1.447 117.147 115.700 -0.001 0.000 2.420 113 S HA 0.319 4.798 4.470 0.014 0.000 0.313 113 S C -0.134 174.464 174.600 -0.004 0.000 1.079 113 S CA -0.460 57.736 58.200 -0.006 0.000 1.104 113 S CB 0.286 63.481 63.200 -0.009 0.000 0.969 113 S HN 0.856 nan 8.310 nan 0.000 0.471 114 E N 2.820 123.017 120.200 -0.005 0.000 2.734 114 E HA -0.018 4.341 4.350 0.014 0.000 0.235 114 E C 0.744 177.339 176.600 -0.008 0.000 1.107 114 E CA -0.033 56.367 56.400 0.000 0.000 0.951 114 E CB 0.100 29.801 29.700 0.001 0.000 0.955 114 E HN 0.612 nan 8.360 nan 0.000 0.515 115 S N 2.252 117.945 115.700 -0.012 0.000 2.566 115 S HA 0.093 4.571 4.470 0.014 0.000 0.277 115 S C 0.991 175.570 174.600 -0.035 0.000 1.150 115 S CA -0.570 57.615 58.200 -0.025 0.000 1.032 115 S CB 1.206 64.387 63.200 -0.032 0.000 1.157 115 S HN 0.462 nan 8.310 nan 0.000 0.507 116 D N 0.394 120.761 120.400 -0.056 0.000 2.123 116 D HA -0.058 4.591 4.640 0.014 0.000 0.200 116 D C 1.692 177.938 176.300 -0.090 0.000 0.976 116 D CA 1.949 55.906 54.000 -0.071 0.000 0.831 116 D CB -0.286 40.459 40.800 -0.090 0.000 0.974 116 D HN 0.772 nan 8.370 nan 0.000 0.469 117 T N -1.953 112.535 114.554 -0.110 0.000 3.105 117 T HA 0.319 4.677 4.350 0.014 0.000 0.253 117 T C 0.890 175.576 174.700 -0.022 0.000 1.047 117 T CA -0.272 61.772 62.100 -0.093 0.000 0.944 117 T CB 0.238 68.973 68.868 -0.221 0.000 1.016 117 T HN -0.002 nan 8.240 nan 0.000 0.544 118 I N 1.549 122.103 120.570 -0.027 0.000 2.542 118 I HA 0.484 4.662 4.170 0.014 0.000 0.278 118 I C -0.445 175.678 176.117 0.009 0.000 1.069 118 I CA -0.764 60.534 61.300 -0.003 0.000 1.100 118 I CB 1.537 39.544 38.000 0.013 0.000 1.204 118 I HN 0.065 nan 8.210 nan 0.000 0.470 119 R N 3.497 124.010 120.500 0.022 0.000 2.854 119 R HA 0.657 5.006 4.340 0.014 0.000 0.271 119 R C -0.326 176.077 176.300 0.173 0.000 0.994 119 R CA -0.408 55.738 56.100 0.076 0.000 0.945 119 R CB 2.271 32.614 30.300 0.073 0.000 1.194 119 R HN 0.629 nan 8.270 nan 0.000 0.476 120 S N 2.879 118.677 115.700 0.163 0.000 2.672 120 S HA 0.493 4.972 4.470 0.014 0.000 0.276 120 S C 0.014 174.752 174.600 0.229 0.000 1.207 120 S CA -0.781 57.544 58.200 0.208 0.000 1.002 120 S CB 1.049 64.326 63.200 0.129 0.000 0.998 120 S HN 0.584 nan 8.310 nan 0.000 0.542 121 I N 1.031 121.699 120.570 0.163 0.000 2.846 121 I HA 0.573 4.751 4.170 0.014 0.000 0.307 121 I C -0.488 175.572 176.117 -0.096 0.000 1.053 121 I CA -0.660 60.605 61.300 -0.058 0.000 1.050 121 I CB 2.257 39.974 38.000 -0.472 0.000 1.239 121 I HN 0.960 nan 8.210 nan 0.000 0.439 122 S N 5.879 121.480 115.700 -0.164 0.000 2.617 122 S HA 0.608 5.087 4.470 0.014 0.000 0.283 122 S C -0.410 174.182 174.600 -0.013 0.000 1.189 122 S CA -0.779 57.378 58.200 -0.072 0.000 1.036 122 S CB 1.424 64.585 63.200 -0.066 0.000 1.014 122 S HN 0.466 nan 8.310 nan 0.000 0.522 123 I N 1.999 122.609 120.570 0.068 0.000 2.371 123 I HA 0.361 4.540 4.170 0.014 0.000 0.290 123 I C 0.862 177.075 176.117 0.160 0.000 1.028 123 I CA -0.538 60.819 61.300 0.095 0.000 1.345 123 I CB 0.855 38.906 38.000 0.084 0.000 1.407 123 I HN 0.872 nan 8.210 nan 0.000 0.501 124 A N 5.411 128.312 122.820 0.134 0.000 2.540 124 A HA 0.295 4.623 4.320 0.014 0.000 0.239 124 A C 0.567 178.109 177.584 -0.070 0.000 1.061 124 A CA 0.011 52.034 52.037 -0.022 0.000 0.758 124 A CB 0.014 18.944 19.000 -0.117 0.000 0.991 124 A HN 0.820 nan 8.150 nan 0.000 0.502 128 c N 2.399 120.890 118.600 -0.181 0.000 2.365 128 c HA 0.509 5.087 4.570 0.014 0.000 0.351 128 c C -2.018 171.920 174.090 -0.252 0.000 1.240 128 c CA -0.974 55.226 56.329 -0.215 0.000 2.062 128 c CB 0.091 42.501 42.510 -0.166 0.000 2.387 128 c HN 0.591 nan 8.230 nan 0.000 0.537 129 P HA 0.015 nan 4.420 nan 0.000 0.266 129 P C 0.123 177.296 177.300 -0.212 0.000 1.162 129 P CA 0.777 63.636 63.100 -0.401 0.000 0.758 129 P CB 0.293 31.541 31.700 -0.752 0.000 0.774 133 G N 1.280 110.083 108.800 0.005 0.000 2.336 133 G HA2 -0.257 3.711 3.960 0.014 0.000 0.233 133 G HA3 -0.257 3.711 3.960 0.014 0.000 0.233 133 G C 0.481 175.379 174.900 -0.003 0.000 1.053 133 G CA 0.419 45.520 45.100 0.002 0.000 0.625 133 G HN 1.334 nan 8.290 nan 0.000 0.511 134 N N 1.363 120.055 118.700 -0.013 0.000 2.412 134 N HA 0.280 5.028 4.740 0.014 0.000 0.254 134 N C 0.064 175.567 175.510 -0.012 0.000 1.232 134 N CA 1.208 54.246 53.050 -0.020 0.000 0.880 134 N CB 0.912 39.374 38.487 -0.042 0.000 1.076 134 N HN 0.422 nan 8.380 nan 0.000 0.458 135 S N 2.838 118.532 115.700 -0.010 0.000 2.457 135 S HA 0.516 4.995 4.470 0.014 0.000 0.289 135 S C -0.203 174.391 174.600 -0.010 0.000 1.163 135 S CA -0.604 57.593 58.200 -0.005 0.000 1.078 135 S CB 0.079 63.279 63.200 0.001 0.000 0.987 135 S HN 0.549 nan 8.310 nan 0.000 0.482 136 c N 3.777 122.368 118.600 -0.016 0.000 3.119 136 c HA 0.817 5.396 4.570 0.014 0.000 0.359 136 c C -0.430 173.648 174.090 -0.020 0.000 1.486 136 c CA -0.953 55.361 56.329 -0.025 0.000 1.556 136 c CB 0.922 43.401 42.510 -0.051 0.000 2.063 136 c HN 0.920 nan 8.230 nan 0.000 0.454 137 L N 1.120 122.333 121.223 -0.016 0.000 2.370 137 L HA 0.953 5.302 4.340 0.014 0.000 0.266 137 L C -0.826 176.046 176.870 0.003 0.000 1.002 137 L CA -0.227 54.617 54.840 0.005 0.000 0.818 137 L CB 1.817 43.899 42.059 0.038 0.000 1.325 137 L HN 0.717 nan 8.230 nan 0.000 0.418 138 V N 2.607 122.531 119.914 0.017 0.000 2.925 138 V HA 0.965 5.093 4.120 0.014 0.000 0.311 138 V C -1.106 175.008 176.094 0.034 0.000 1.104 138 V CA 0.530 62.855 62.300 0.041 0.000 0.954 138 V CB 2.336 34.200 31.823 0.069 0.000 1.022 138 V HN 1.120 nan 8.190 nan 0.000 0.427 139 S N 3.238 118.954 115.700 0.026 0.000 2.588 139 S HA 1.061 5.539 4.470 0.014 0.000 0.275 139 S C -0.235 174.294 174.600 -0.118 0.000 1.130 139 S CA -0.197 57.962 58.200 -0.069 0.000 0.855 139 S CB 1.622 64.764 63.200 -0.096 0.000 1.116 139 S HN 2.390 nan 8.310 nan 0.000 0.472 140 G N -0.255 108.388 108.800 -0.262 0.000 2.328 140 G HA2 0.395 4.364 3.960 0.014 0.000 0.295 140 G HA3 0.395 4.364 3.960 0.014 0.000 0.295 140 G C -1.329 173.409 174.900 -0.270 0.000 1.413 140 G CA -0.810 44.145 45.100 -0.242 0.000 0.817 140 G HN 0.653 nan 8.290 nan 0.000 0.546 141 W N 1.154 122.439 121.300 -0.024 0.000 3.067 141 W HA 0.378 5.043 4.660 0.009 0.000 0.417 141 W C 1.111 177.623 176.519 -0.012 0.000 1.029 141 W CA -0.138 57.186 57.345 -0.035 0.000 1.992 141 W CB 0.880 30.308 29.460 -0.053 0.000 1.122 141 W HN 0.806 nan 8.180 nan 0.000 0.681 142 G N 0.924 109.825 108.800 0.169 0.000 2.651 142 G HA2 0.282 4.251 3.960 0.014 0.000 0.260 142 G HA3 0.282 4.251 3.960 0.014 0.000 0.260 142 G C -0.283 174.675 174.900 0.096 0.000 1.216 142 G CA -0.618 44.559 45.100 0.128 0.000 0.913 142 G HN -0.108 nan 8.290 nan 0.000 0.535 143 L N -0.601 120.672 121.223 0.083 0.000 2.529 143 L HA 0.055 4.404 4.340 0.014 0.000 0.287 143 L C 0.855 177.756 176.870 0.052 0.000 1.241 143 L CA 0.688 55.567 54.840 0.066 0.000 0.857 143 L CB 0.130 42.225 42.059 0.060 0.000 1.113 143 L HN 0.259 nan 8.230 nan 0.000 0.504 144 L N 1.901 123.150 121.223 0.044 0.000 2.416 144 L HA 0.415 4.763 4.340 0.014 0.000 0.263 144 L C 1.551 178.440 176.870 0.031 0.000 1.065 144 L CA -0.449 54.411 54.840 0.033 0.000 0.798 144 L CB 0.689 42.765 42.059 0.029 0.000 1.267 144 L HN 0.782 nan 8.230 nan 0.000 0.467 145 A N 0.889 123.724 122.820 0.026 0.000 2.042 145 A HA -0.225 4.104 4.320 0.014 0.000 0.222 145 A C 1.468 179.067 177.584 0.024 0.000 1.167 145 A CA 2.244 54.295 52.037 0.025 0.000 0.649 145 A CB -1.046 17.967 19.000 0.021 0.000 0.809 145 A HN 0.934 nan 8.150 nan 0.000 0.457 146 N N -0.947 117.767 118.700 0.024 0.000 2.383 146 N HA 0.376 5.124 4.740 0.014 0.000 0.192 146 N C 0.869 176.394 175.510 0.026 0.000 1.141 146 N CA 0.816 53.880 53.050 0.023 0.000 0.851 146 N CB -0.426 38.074 38.487 0.021 0.000 0.976 146 N HN 0.849 nan 8.380 nan 0.000 0.465 151 M N 4.024 123.654 119.600 0.051 0.000 2.185 151 M HA 0.338 4.827 4.480 0.014 0.000 0.357 151 M C -1.735 174.606 176.300 0.068 0.000 1.260 151 M CA -1.979 53.361 55.300 0.067 0.000 1.124 151 M CB 0.448 33.088 32.600 0.067 0.000 1.600 151 M HN 0.275 nan 8.290 nan 0.000 0.467 152 P HA 0.251 nan 4.420 nan 0.000 0.276 152 P C 0.295 177.657 177.300 0.104 0.000 1.252 152 P CA -0.122 63.023 63.100 0.076 0.000 0.802 152 P CB 0.470 32.202 31.700 0.053 0.000 1.035 153 T N -2.526 112.070 114.554 0.070 0.000 3.044 153 T HA 0.166 4.525 4.350 0.014 0.000 0.255 153 T C 1.024 175.775 174.700 0.085 0.000 1.073 153 T CA 0.370 62.510 62.100 0.068 0.000 1.125 153 T CB -0.492 68.400 68.868 0.041 0.000 0.908 153 T HN 0.415 nan 8.240 nan 0.000 0.480 154 V N -1.101 118.824 119.914 0.018 0.000 3.126 154 V HA 0.764 4.893 4.120 0.014 0.000 0.314 154 V C -0.321 175.584 176.094 -0.315 0.000 1.138 154 V CA -1.968 60.229 62.300 -0.173 0.000 1.034 154 V CB 1.426 32.989 31.823 -0.434 0.000 1.075 154 V HN 0.170 nan 8.190 nan 0.000 0.442 155 L N 2.587 123.396 121.223 -0.691 0.000 2.499 155 L HA 0.323 4.672 4.340 0.014 0.000 0.273 155 L C 0.225 176.762 176.870 -0.555 0.000 1.195 155 L CA 0.950 55.149 54.840 -1.068 0.000 0.882 155 L CB -0.045 41.382 42.059 -1.054 0.000 1.133 155 L HN 0.820 nan 8.230 nan 0.000 0.483 156 Q N 3.825 123.349 119.800 -0.460 0.000 2.205 156 Q HA 0.431 4.780 4.340 0.014 0.000 0.249 156 Q C -0.931 174.964 176.000 -0.175 0.000 0.948 156 Q CA -0.313 55.353 55.803 -0.228 0.000 0.895 156 Q CB 1.836 30.488 28.738 -0.142 0.000 1.249 156 Q HN 0.755 nan 8.270 nan 0.000 0.458 157 c N 0.639 119.184 118.600 -0.092 0.000 2.712 157 c HA 0.883 5.461 4.570 0.014 0.000 0.308 157 c C -0.473 173.605 174.090 -0.019 0.000 1.201 157 c CA -0.513 55.786 56.329 -0.051 0.000 1.554 157 c CB 1.852 44.340 42.510 -0.036 0.000 2.117 157 c HN 0.633 nan 8.230 nan 0.000 0.480 158 V N 3.385 123.298 119.914 -0.001 0.000 3.236 158 V HA 0.494 4.623 4.120 0.014 0.000 0.287 158 V C -1.684 174.419 176.094 0.015 0.000 1.491 158 V CA -0.499 61.807 62.300 0.010 0.000 1.037 158 V CB 2.661 34.494 31.823 0.017 0.000 1.160 158 V HN 0.989 nan 8.190 nan 0.000 0.453 159 N N 1.532 120.241 118.700 0.016 0.000 2.399 159 N HA 0.814 5.562 4.740 0.014 0.000 0.295 159 N C -1.069 174.451 175.510 0.017 0.000 1.048 159 N CA -0.308 52.750 53.050 0.013 0.000 0.886 159 N CB 2.081 40.575 38.487 0.012 0.000 1.185 159 N HN 0.771 nan 8.380 nan 0.000 0.487 160 V N -1.342 118.577 119.914 0.008 0.000 2.971 160 V HA 0.744 4.873 4.120 0.014 0.000 0.309 160 V C -0.441 175.659 176.094 0.011 0.000 1.130 160 V CA -0.819 61.493 62.300 0.020 0.000 0.964 160 V CB 1.875 33.720 31.823 0.036 0.000 1.029 160 V HN 0.532 nan 8.190 nan 0.000 0.427 161 S N 1.491 117.207 115.700 0.026 0.000 2.593 161 S HA 0.709 5.187 4.470 0.014 0.000 0.297 161 S C -0.130 174.499 174.600 0.048 0.000 1.112 161 S CA -0.634 57.581 58.200 0.025 0.000 1.043 161 S CB 1.793 65.005 63.200 0.021 0.000 1.054 161 S HN 0.837 nan 8.310 nan 0.000 0.516 162 V N 2.757 122.701 119.914 0.051 0.000 2.655 162 V HA 0.125 4.254 4.120 0.014 0.000 0.300 162 V C 0.198 176.343 176.094 0.085 0.000 1.044 162 V CA -0.093 62.267 62.300 0.100 0.000 1.095 162 V CB 0.632 32.490 31.823 0.059 0.000 0.952 162 V HN 0.640 nan 8.190 nan 0.000 0.485 163 V N 4.329 124.312 119.914 0.115 0.000 2.713 163 V HA 0.402 4.530 4.120 0.014 0.000 0.307 163 V C 0.497 176.632 176.094 0.068 0.000 1.052 163 V CA -0.501 61.846 62.300 0.080 0.000 0.967 163 V CB 2.078 33.953 31.823 0.088 0.000 1.019 163 V HN 1.061 nan 8.190 nan 0.000 0.459 164 S N 1.496 117.216 115.700 0.034 0.000 2.579 164 S HA 0.094 4.572 4.470 0.014 0.000 0.275 164 S C 1.004 175.600 174.600 -0.006 0.000 1.345 164 S CA 0.149 58.357 58.200 0.013 0.000 1.031 164 S CB 0.737 63.935 63.200 -0.004 0.000 0.892 164 S HN 0.860 nan 8.310 nan 0.000 0.529 165 E N 0.894 121.082 120.200 -0.020 0.000 2.085 165 E HA -0.254 4.105 4.350 0.014 0.000 0.194 165 E C 1.900 178.408 176.600 -0.152 0.000 0.994 165 E CA 1.529 57.882 56.400 -0.078 0.000 0.801 165 E CB -0.175 29.500 29.700 -0.042 0.000 0.743 165 E HN 0.909 nan 8.360 nan 0.000 0.453 166 E N -0.065 120.081 120.200 -0.090 0.000 2.023 166 E HA -0.198 4.160 4.350 0.014 0.000 0.196 166 E C 2.123 178.669 176.600 -0.089 0.000 1.003 166 E CA 1.713 58.060 56.400 -0.089 0.000 0.809 166 E CB -0.025 29.645 29.700 -0.050 0.000 0.755 166 E HN 0.165 nan 8.360 nan 0.000 0.449 167 V N 0.878 120.760 119.914 -0.052 0.000 2.453 167 V HA -0.324 3.804 4.120 0.014 0.000 0.252 167 V C 2.591 178.666 176.094 -0.031 0.000 1.068 167 V CA 1.712 63.993 62.300 -0.030 0.000 1.070 167 V CB -0.532 31.290 31.823 -0.003 0.000 0.664 167 V HN 0.618 nan 8.190 nan 0.000 0.461 168 c N 0.669 119.227 118.600 -0.070 0.000 2.476 168 c HA -0.099 4.480 4.570 0.014 0.000 0.278 168 c C 3.322 177.320 174.090 -0.154 0.000 1.274 168 c CA 1.343 57.642 56.329 -0.051 0.000 1.713 168 c CB -0.938 41.542 42.510 -0.050 0.000 2.039 168 c HN 0.758 nan 8.230 nan 0.000 0.484 169 S N 0.216 115.621 115.700 -0.493 0.000 2.406 169 S HA -0.092 4.386 4.470 0.014 0.000 0.228 169 S C 1.765 176.309 174.600 -0.092 0.000 1.020 169 S CA 1.146 59.009 58.200 -0.562 0.000 0.965 169 S CB -0.478 62.303 63.200 -0.697 0.000 0.798 169 S HN 0.735 nan 8.310 nan 0.000 0.488 170 K N 0.959 121.318 120.400 -0.069 0.000 2.076 170 K HA 0.252 4.581 4.320 0.014 0.000 0.204 170 K C 2.060 178.662 176.600 0.004 0.000 1.051 170 K CA 0.830 57.109 56.287 -0.014 0.000 0.949 170 K CB -0.396 32.090 32.500 -0.025 0.000 0.726 170 K HN 0.267 nan 8.250 nan 0.000 0.443 171 L N -0.117 121.106 121.223 -0.001 0.000 2.265 171 L HA -0.180 4.169 4.340 0.014 0.000 0.215 171 L C 1.123 177.913 176.870 -0.133 0.000 1.117 171 L CA 1.319 56.119 54.840 -0.068 0.000 0.782 171 L CB 0.048 42.068 42.059 -0.066 0.000 0.914 171 L HN 0.250 nan 8.230 nan 0.000 0.441 172 Y N -2.054 118.289 120.300 0.072 0.000 2.588 172 Y HA 0.142 4.700 4.550 0.013 0.000 0.247 172 Y C 0.629 176.629 175.900 0.167 0.000 1.157 172 Y CA -1.096 57.092 58.100 0.146 0.000 1.215 172 Y CB 0.334 38.929 38.460 0.226 0.000 1.245 172 Y HN -0.000 nan 8.280 nan 0.000 0.534 173 D N 2.482 123.020 120.400 0.230 0.000 2.506 173 D HA -0.037 4.612 4.640 0.014 0.000 0.234 173 D C -1.636 174.744 176.300 0.133 0.000 1.143 173 D CA -0.465 53.643 54.000 0.181 0.000 0.871 173 D CB 1.393 42.256 40.800 0.106 0.000 1.190 173 D HN 0.148 nan 8.370 nan 0.000 0.459 174 P HA 0.136 nan 4.420 nan 0.000 0.268 174 P C 1.377 178.759 177.300 0.136 0.000 1.329 174 P CA -0.047 63.127 63.100 0.123 0.000 0.899 174 P CB 0.346 32.088 31.700 0.070 0.000 1.378 175 L N -1.127 120.196 121.223 0.166 0.000 2.376 175 L HA 0.019 4.367 4.340 0.014 0.000 0.219 175 L C 1.227 178.222 176.870 0.208 0.000 1.133 175 L CA 0.128 55.054 54.840 0.143 0.000 0.816 175 L CB -0.549 41.596 42.059 0.144 0.000 0.933 175 L HN 0.031 nan 8.230 nan 0.000 0.449 176 Y N 0.611 121.032 120.300 0.201 0.000 2.511 176 Y HA 0.142 4.700 4.550 0.013 0.000 0.332 176 Y C 0.086 176.113 175.900 0.211 0.000 1.177 176 Y CA -0.215 58.004 58.100 0.198 0.000 1.422 176 Y CB 0.315 38.882 38.460 0.179 0.000 1.271 176 Y HN 0.050 nan 8.280 nan 0.000 0.550 177 H N 5.806 124.324 119.070 -0.920 0.000 2.946 177 H HA 0.402 4.966 4.556 0.014 0.000 0.365 177 H C -2.432 172.393 175.328 -0.838 0.000 1.197 177 H CA -2.546 53.098 56.048 -0.675 0.000 1.131 177 H CB 2.515 32.114 29.762 -0.273 0.000 1.849 177 H HN 0.362 nan 8.280 nan 0.000 0.555 178 P HA -0.067 nan 4.420 nan 0.000 0.228 178 P C 0.235 177.302 177.300 -0.389 0.000 1.151 178 P CA 1.495 64.230 63.100 -0.608 0.000 0.770 178 P CB 0.195 31.566 31.700 -0.549 0.000 0.786 179 S N -1.793 113.737 115.700 -0.285 0.000 2.679 179 S HA 0.261 4.740 4.470 0.014 0.000 0.233 179 S C 0.579 175.296 174.600 0.195 0.000 0.951 179 S CA -0.299 57.974 58.200 0.122 0.000 0.973 179 S CB -1.078 62.425 63.200 0.505 0.000 0.778 179 S HN 0.082 nan 8.310 nan 0.000 0.477 180 M N -0.273 119.365 119.600 0.063 0.000 2.618 180 M HA 0.859 5.348 4.480 0.014 0.000 0.281 180 M C -1.450 174.995 176.300 0.242 0.000 1.267 180 M CA -1.243 54.117 55.300 0.101 0.000 0.845 180 M CB 1.651 34.242 32.600 -0.016 0.000 1.732 180 M HN 0.131 nan 8.290 nan 0.000 0.461 181 F N -1.439 118.577 119.950 0.110 0.000 2.654 181 F HA 0.805 5.342 4.527 0.016 0.000 0.308 181 F C -1.740 174.133 175.800 0.123 0.000 1.108 181 F CA -1.166 56.924 58.000 0.151 0.000 0.957 181 F CB 0.865 39.933 39.000 0.113 0.000 1.309 181 F HN 0.738 nan 8.300 nan 0.000 0.446 182 c N 2.639 121.274 118.600 0.058 0.000 2.401 182 c HA 0.925 5.504 4.570 0.014 0.000 0.365 182 c C 0.302 174.487 174.090 0.159 0.000 1.250 182 c CA 0.128 56.482 56.329 0.041 0.000 2.131 182 c CB 0.062 42.632 42.510 0.099 0.000 2.445 182 c HN 1.042 nan 8.230 nan 0.000 0.550 183 A N 2.737 125.662 122.820 0.175 0.000 2.488 183 A HA 0.892 5.221 4.320 0.014 0.000 0.298 183 A C 0.022 177.704 177.584 0.163 0.000 1.044 183 A CA 0.482 52.615 52.037 0.160 0.000 0.693 183 A CB 0.898 19.918 19.000 0.034 0.000 1.272 183 A HN 2.345 nan 8.150 nan 0.000 0.402 184 G N 0.852 109.714 108.800 0.104 0.000 2.481 184 G HA2 0.486 4.454 3.960 0.014 0.000 0.230 184 G HA3 0.486 4.454 3.960 0.014 0.000 0.230 184 G C 1.282 176.229 174.900 0.079 0.000 1.210 184 G CA 1.099 46.253 45.100 0.090 0.000 0.936 184 G HN 2.948 nan 8.290 nan 0.000 0.583 185 G N -0.288 108.555 108.800 0.072 0.000 2.341 185 G HA2 0.297 4.265 3.960 0.014 0.000 0.278 185 G HA3 0.297 4.265 3.960 0.014 0.000 0.278 185 G C 0.865 175.790 174.900 0.043 0.000 1.111 185 G CA 1.372 46.508 45.100 0.060 0.000 0.982 185 G HN 2.902 nan 8.290 nan 0.000 0.502 186 D N -1.484 118.927 120.400 0.019 0.000 3.015 186 D HA -0.364 4.284 4.640 0.014 0.000 0.211 186 D C 0.901 177.214 176.300 0.021 0.000 1.178 186 D CA 2.183 56.194 54.000 0.019 0.000 0.905 186 D CB -1.497 39.314 40.800 0.018 0.000 1.057 186 D HN 1.590 nan 8.370 nan 0.000 0.375 187 Q N -1.421 118.393 119.800 0.024 0.000 2.457 187 Q HA -0.257 4.091 4.340 0.014 0.000 0.283 187 Q C -0.756 175.263 176.000 0.031 0.000 1.234 187 Q CA 1.473 57.292 55.803 0.027 0.000 0.877 187 Q CB -1.101 27.651 28.738 0.023 0.000 1.250 187 Q HN 0.596 nan 8.270 nan 0.000 0.481 188 K N 1.010 121.430 120.400 0.035 0.000 2.227 188 K HA 0.461 4.790 4.320 0.014 0.000 0.280 188 K C -0.379 176.253 176.600 0.054 0.000 1.041 188 K CA -0.387 55.923 56.287 0.038 0.000 0.905 188 K CB 1.275 33.795 32.500 0.034 0.000 1.068 188 K HN 0.129 nan 8.250 nan 0.000 0.470 189 D N 0.354 120.789 120.400 0.058 0.000 2.725 189 D HA 0.156 4.804 4.640 0.014 0.000 0.292 189 D C -0.995 175.351 176.300 0.078 0.000 1.288 189 D CA -0.424 53.623 54.000 0.079 0.000 0.784 189 D CB 1.141 41.979 40.800 0.064 0.000 1.308 189 D HN 0.334 nan 8.370 nan 0.000 0.429 190 S N -0.417 115.337 115.700 0.090 0.000 2.686 190 S HA 0.719 5.197 4.470 0.014 0.000 0.270 190 S C -0.208 174.417 174.600 0.042 0.000 1.194 190 S CA -0.620 57.622 58.200 0.071 0.000 0.990 190 S CB 1.370 64.611 63.200 0.069 0.000 1.029 190 S HN 0.688 nan 8.310 nan 0.000 0.560 191 C N -0.175 119.154 119.300 0.047 0.000 3.275 191 C HA 0.490 4.958 4.460 0.014 0.000 0.373 191 C C -1.136 173.896 174.990 0.070 0.000 1.934 191 C CA -0.884 58.164 59.018 0.051 0.000 1.228 191 C CB 0.409 28.181 27.740 0.053 0.000 2.317 191 C HN 0.964 nan 8.230 nan 0.000 0.437 192 N N 0.682 119.429 118.700 0.079 0.000 2.412 192 N HA 0.410 5.159 4.740 0.014 0.000 0.258 192 N C 0.799 176.377 175.510 0.113 0.000 1.236 192 N CA 1.958 55.069 53.050 0.102 0.000 0.882 192 N CB 0.285 38.827 38.487 0.092 0.000 1.066 192 N HN 1.262 nan 8.380 nan 0.000 0.465 193 G N 1.263 110.146 108.800 0.138 0.000 2.195 193 G HA2 -0.225 3.743 3.960 0.014 0.000 0.224 193 G HA3 -0.225 3.743 3.960 0.014 0.000 0.224 193 G C 0.291 175.272 174.900 0.135 0.000 0.990 193 G CA -0.031 45.153 45.100 0.141 0.000 0.639 193 G HN 0.586 nan 8.290 nan 0.000 0.514 194 D N 0.809 121.281 120.400 0.120 0.000 2.398 194 D HA 0.254 4.903 4.640 0.014 0.000 0.210 194 D C 1.105 177.463 176.300 0.097 0.000 1.094 194 D CA 0.367 54.432 54.000 0.107 0.000 0.839 194 D CB 0.444 41.296 40.800 0.088 0.000 0.963 194 D HN 0.301 nan 8.370 nan 0.000 0.506 195 S N -0.240 115.525 115.700 0.108 0.000 2.558 195 S HA 0.290 4.769 4.470 0.014 0.000 0.293 195 S C 1.585 176.188 174.600 0.006 0.000 1.292 195 S CA 0.885 59.137 58.200 0.086 0.000 1.063 195 S CB 0.845 64.128 63.200 0.138 0.000 0.831 195 S HN 0.485 nan 8.310 nan 0.000 0.499 196 G N 2.277 111.073 108.800 -0.006 0.000 2.212 196 G HA2 -0.216 3.753 3.960 0.014 0.000 0.266 196 G HA3 -0.216 3.753 3.960 0.014 0.000 0.266 196 G C 0.469 175.404 174.900 0.059 0.000 0.978 196 G CA 0.046 45.142 45.100 -0.008 0.000 0.632 196 G HN 1.140 nan 8.290 nan 0.000 0.537 197 G N 0.686 109.540 108.800 0.091 0.000 2.636 197 G HA2 0.530 4.499 3.960 0.014 0.000 0.246 197 G HA3 0.530 4.499 3.960 0.014 0.000 0.246 197 G C -1.703 173.285 174.900 0.148 0.000 1.216 197 G CA -0.066 45.106 45.100 0.120 0.000 0.854 197 G HN 0.378 nan 8.290 nan 0.000 0.572 198 P HA 0.317 nan 4.420 nan 0.000 0.286 198 P C -1.083 176.275 177.300 0.095 0.000 1.261 198 P CA -0.571 62.603 63.100 0.124 0.000 0.821 198 P CB 2.010 33.799 31.700 0.148 0.000 1.013 199 L N 4.119 125.367 121.223 0.041 0.000 2.377 199 L HA 0.390 4.739 4.340 0.014 0.000 0.270 199 L C -0.838 176.002 176.870 -0.048 0.000 0.991 199 L CA -0.706 54.104 54.840 -0.050 0.000 0.851 199 L CB 0.554 42.490 42.059 -0.206 0.000 1.218 199 L HN 0.142 nan 8.230 nan 0.000 0.420 200 I N 3.679 124.216 120.570 -0.055 0.000 2.396 200 I HA 0.393 4.571 4.170 0.014 0.000 0.292 200 I C -0.377 175.713 176.117 -0.045 0.000 0.999 200 I CA -0.485 60.766 61.300 -0.083 0.000 1.310 200 I CB 1.083 39.020 38.000 -0.104 0.000 1.404 200 I HN 0.574 nan 8.210 nan 0.000 0.496 201 c N 4.119 122.703 118.600 -0.027 0.000 2.432 201 c HA 0.337 4.915 4.570 0.014 0.000 0.334 201 c C 0.460 174.578 174.090 0.047 0.000 1.155 201 c CA -0.969 55.352 56.329 -0.012 0.000 1.335 201 c CB -0.195 42.281 42.510 -0.057 0.000 1.964 201 c HN 0.988 nan 8.230 nan 0.000 0.444 202 N N 2.490 121.218 118.700 0.047 0.000 2.738 202 N HA -0.107 4.642 4.740 0.014 0.000 0.249 202 N C 0.478 176.089 175.510 0.168 0.000 1.047 202 N CA 0.987 54.092 53.050 0.092 0.000 0.707 202 N CB -0.841 37.697 38.487 0.086 0.000 0.937 202 N HN 1.556 nan 8.380 nan 0.000 0.545 209 L N 2.536 123.716 121.223 -0.072 0.000 2.407 209 L HA 0.318 4.667 4.340 0.014 0.000 0.282 209 L C 0.726 177.596 176.870 0.001 0.000 1.110 209 L CA 0.515 55.291 54.840 -0.106 0.000 0.863 209 L CB 0.913 42.907 42.059 -0.108 0.000 1.207 209 L HN 0.804 nan 8.230 nan 0.000 0.454 210 Q N 3.457 123.255 119.800 -0.004 0.000 2.324 210 Q HA 0.402 4.751 4.340 0.014 0.000 0.207 210 Q C 0.487 176.562 176.000 0.126 0.000 0.928 210 Q CA 0.868 56.660 55.803 -0.018 0.000 0.890 210 Q CB 0.532 29.209 28.738 -0.103 0.000 1.001 210 Q HN 0.824 nan 8.270 nan 0.000 0.517 211 G N -1.201 107.734 108.800 0.224 0.000 0.000 211 G HA2 0.569 4.538 3.960 0.014 0.000 0.000 211 G HA3 0.569 4.538 3.960 0.014 0.000 0.000 211 G C -1.907 173.152 174.900 0.265 0.000 0.000 211 G CA -0.808 44.514 45.100 0.371 0.000 0.000 211 G HN 0.078 nan 8.290 nan 0.000 0.000 212 L N 0.182 121.580 121.223 0.291 0.000 2.362 212 L HA 0.492 4.840 4.340 0.014 0.000 0.271 212 L C 0.057 177.080 176.870 0.255 0.000 1.002 212 L CA -1.203 53.774 54.840 0.229 0.000 0.818 212 L CB 2.389 44.529 42.059 0.134 0.000 1.298 212 L HN 0.276 nan 8.230 nan 0.000 0.420 213 V N 1.948 121.991 119.914 0.216 0.000 2.434 213 V HA -0.037 4.092 4.120 0.014 0.000 0.281 213 V C 0.838 176.919 176.094 -0.022 0.000 1.005 213 V CA 0.745 63.047 62.300 0.003 0.000 1.089 213 V CB 0.714 32.580 31.823 0.071 0.000 0.978 213 V HN 0.971 nan 8.190 nan 0.000 0.474 214 S N 4.703 120.309 115.700 -0.157 0.000 2.583 214 S HA 0.451 4.930 4.470 0.014 0.000 0.203 214 S C 0.120 174.826 174.600 0.177 0.000 0.952 214 S CA 0.416 58.672 58.200 0.095 0.000 0.887 214 S CB 0.330 63.550 63.200 0.034 0.000 0.857 214 S HN 0.744 nan 8.310 nan 0.000 0.611 215 F N -1.494 118.353 119.950 -0.173 0.000 2.831 215 F HA 0.808 5.342 4.527 0.012 0.000 0.318 215 F C -0.411 175.288 175.800 -0.167 0.000 1.174 215 F CA -0.305 57.609 58.000 -0.143 0.000 0.918 215 F CB 0.982 39.903 39.000 -0.132 0.000 1.364 215 F HN 0.444 nan 8.300 nan 0.000 0.475 216 G N 0.704 109.614 108.800 0.183 0.000 2.368 216 G HA2 0.402 4.370 3.960 0.014 0.000 0.293 216 G HA3 0.402 4.370 3.960 0.014 0.000 0.293 216 G C -2.192 172.873 174.900 0.275 0.000 1.467 216 G CA -1.327 43.863 45.100 0.151 0.000 0.804 216 G HN 0.761 nan 8.290 nan 0.000 0.535 217 K N -0.459 120.102 120.400 0.269 0.000 2.336 217 K HA 0.548 4.876 4.320 0.014 0.000 0.262 217 K C 0.333 176.990 176.600 0.095 0.000 0.992 217 K CA 0.481 56.860 56.287 0.153 0.000 0.927 217 K CB 1.029 33.575 32.500 0.077 0.000 0.956 217 K HN 0.784 nan 8.250 nan 0.000 0.495 218 A N 2.588 125.448 122.820 0.067 0.000 2.374 218 A HA 0.522 4.850 4.320 0.014 0.000 0.317 218 A C -2.032 175.572 177.584 0.034 0.000 1.094 218 A CA -1.423 50.644 52.037 0.050 0.000 0.765 218 A CB 0.632 19.660 19.000 0.047 0.000 1.268 218 A HN 0.615 nan 8.150 nan 0.000 0.438 219 P HA 0.135 nan 4.420 nan 0.000 0.323 219 P C 1.046 178.368 177.300 0.038 0.000 1.435 219 P CA 0.853 63.974 63.100 0.033 0.000 0.853 219 P CB -0.315 31.401 31.700 0.027 0.000 2.066 220 G N -0.341 108.482 108.800 0.038 0.000 2.468 220 G HA2 -0.274 3.695 3.960 0.014 0.000 0.311 220 G HA3 -0.274 3.695 3.960 0.014 0.000 0.311 220 G C 0.187 175.105 174.900 0.030 0.000 0.942 220 G CA 0.563 45.684 45.100 0.035 0.000 0.893 220 G HN 0.607 nan 8.290 nan 0.000 0.513 221 Q N -0.995 118.823 119.800 0.030 0.000 2.293 221 Q HA 0.470 4.818 4.340 0.014 0.000 0.251 221 Q C 0.536 176.549 176.000 0.022 0.000 0.930 221 Q CA -0.853 54.964 55.803 0.022 0.000 0.893 221 Q CB 1.989 30.738 28.738 0.017 0.000 1.215 221 Q HN 0.111 nan 8.270 nan 0.000 0.425 222 V N 1.999 121.923 119.914 0.016 0.000 2.585 222 V HA 0.124 4.253 4.120 0.014 0.000 0.296 222 V C 1.305 177.406 176.094 0.012 0.000 1.035 222 V CA 1.653 63.962 62.300 0.016 0.000 1.084 222 V CB 0.404 32.234 31.823 0.011 0.000 0.953 222 V HN 1.146 nan 8.190 nan 0.000 0.483 223 G N 3.918 112.728 108.800 0.016 0.000 2.179 223 G HA2 -0.201 3.768 3.960 0.014 0.000 0.260 223 G HA3 -0.201 3.768 3.960 0.014 0.000 0.260 223 G C 0.018 174.922 174.900 0.007 0.000 0.977 223 G CA 0.051 45.157 45.100 0.009 0.000 0.641 223 G HN 1.033 nan 8.290 nan 0.000 0.533 224 V N 2.177 122.103 119.914 0.020 0.000 2.327 224 V HA 0.437 4.566 4.120 0.014 0.000 0.272 224 V C -1.514 174.629 176.094 0.082 0.000 1.019 224 V CA -1.432 60.883 62.300 0.025 0.000 0.814 224 V CB 1.497 33.324 31.823 0.007 0.000 1.040 224 V HN 0.237 nan 8.190 nan 0.000 0.440 225 P HA 0.267 nan 4.420 nan 0.000 0.274 225 P C 0.353 177.731 177.300 0.130 0.000 1.246 225 P CA 0.251 63.430 63.100 0.132 0.000 0.795 225 P CB 1.236 33.021 31.700 0.140 0.000 1.006 226 G N -0.195 108.622 108.800 0.030 0.000 2.504 226 G HA2 0.479 4.447 3.960 0.014 0.000 0.288 226 G HA3 0.479 4.447 3.960 0.014 0.000 0.288 226 G C -0.729 173.893 174.900 -0.463 0.000 1.182 226 G CA -0.555 44.425 45.100 -0.200 0.000 0.894 226 G HN 0.343 nan 8.290 nan 0.000 0.521 227 V N 0.606 119.986 119.914 -0.889 0.000 2.472 227 V HA 0.488 4.617 4.120 0.014 0.000 0.290 227 V C -0.947 174.484 176.094 -1.104 0.000 1.037 227 V CA -0.500 61.157 62.300 -1.072 0.000 0.908 227 V CB 0.847 31.612 31.823 -1.763 0.000 0.985 227 V HN 0.604 nan 8.190 nan 0.000 0.454 228 Y N 0.435 120.311 120.300 -0.707 0.000 2.512 228 Y HA 0.447 5.006 4.550 0.015 0.000 0.348 228 Y C 0.694 176.380 175.900 -0.358 0.000 0.990 228 Y CA -0.877 56.890 58.100 -0.555 0.000 1.033 228 Y CB 1.914 39.904 38.460 -0.784 0.000 1.259 228 Y HN 0.549 nan 8.280 nan 0.000 0.461 229 T N 1.841 116.447 114.554 0.087 0.000 2.853 229 T HA -0.029 4.329 4.350 0.014 0.000 0.298 229 T C 0.295 175.254 174.700 0.430 0.000 0.978 229 T CA -0.209 62.019 62.100 0.214 0.000 1.152 229 T CB -0.106 68.858 68.868 0.159 0.000 0.914 229 T HN 0.393 nan 8.240 nan 0.000 0.539 230 N N 3.509 122.507 118.700 0.498 0.000 2.819 230 N HA 0.100 4.849 4.740 0.014 0.000 0.284 230 N C 1.209 176.926 175.510 0.346 0.000 1.196 230 N CA -0.301 53.051 53.050 0.502 0.000 1.114 230 N CB -0.553 38.143 38.487 0.349 0.000 1.437 230 N HN 0.557 nan 8.380 nan 0.000 0.518 231 L N 0.449 121.883 121.223 0.351 0.000 2.189 231 L HA -0.253 4.096 4.340 0.014 0.000 0.214 231 L C 2.327 179.297 176.870 0.168 0.000 1.097 231 L CA 0.899 55.937 54.840 0.330 0.000 0.764 231 L CB -0.794 41.407 42.059 0.237 0.000 0.900 231 L HN 0.612 nan 8.230 nan 0.000 0.436 232 c N -1.320 117.294 118.600 0.023 0.000 2.460 232 c HA -0.003 4.576 4.570 0.014 0.000 0.291 232 c C 2.108 176.124 174.090 -0.123 0.000 1.493 232 c CA -0.169 56.129 56.329 -0.053 0.000 1.748 232 c CB -0.913 41.527 42.510 -0.118 0.000 1.656 232 c HN 0.325 nan 8.230 nan 0.000 0.576 233 K N -0.168 120.101 120.400 -0.218 0.000 2.353 233 K HA 0.235 4.563 4.320 0.014 0.000 0.195 233 K C 0.122 176.317 176.600 -0.674 0.000 1.031 233 K CA 0.428 56.407 56.287 -0.513 0.000 1.079 233 K CB -0.009 32.026 32.500 -0.775 0.000 0.857 233 K HN 0.635 nan 8.250 nan 0.000 0.535 234 F N 0.835 120.832 119.950 0.079 0.000 2.764 234 F HA 0.080 4.616 4.527 0.014 0.000 0.310 234 F C 1.776 177.701 175.800 0.208 0.000 1.124 234 F CA -0.240 57.860 58.000 0.168 0.000 1.252 234 F CB -0.113 38.992 39.000 0.175 0.000 1.010 234 F HN -0.124 nan 8.300 nan 0.000 0.518 235 T N -2.141 112.542 114.554 0.216 0.000 2.595 235 T HA -0.293 4.065 4.350 0.014 0.000 0.264 235 T C 1.856 176.647 174.700 0.152 0.000 1.058 235 T CA 1.847 64.040 62.100 0.154 0.000 1.166 235 T CB -0.482 68.428 68.868 0.071 0.000 0.863 235 T HN 0.425 nan 8.240 nan 0.000 0.415 236 E N -0.063 120.219 120.200 0.136 0.000 2.086 236 E HA -0.232 4.127 4.350 0.014 0.000 0.200 236 E C 1.952 178.652 176.600 0.167 0.000 1.012 236 E CA 1.644 58.115 56.400 0.117 0.000 0.812 236 E CB -0.450 29.314 29.700 0.107 0.000 0.743 236 E HN 0.736 nan 8.360 nan 0.000 0.453 237 W N 1.115 122.473 121.300 0.097 0.000 2.355 237 W HA -0.141 4.527 4.660 0.014 0.000 0.309 237 W C 1.914 178.438 176.519 0.009 0.000 1.206 237 W CA 1.866 59.260 57.345 0.081 0.000 1.284 237 W CB -0.294 29.291 29.460 0.209 0.000 1.145 237 W HN 0.073 nan 8.180 nan 0.000 0.502 238 I N 0.449 121.149 120.570 0.217 0.000 2.335 238 I HA -0.289 3.890 4.170 0.014 0.000 0.251 238 I C 2.234 178.162 176.117 -0.315 0.000 1.129 238 I CA 1.718 62.955 61.300 -0.104 0.000 1.402 238 I CB -0.635 37.421 38.000 0.093 0.000 1.069 238 I HN 0.030 nan 8.210 nan 0.000 0.424 239 E N 1.426 121.525 120.200 -0.168 0.000 2.016 239 E HA -0.216 4.143 4.350 0.014 0.000 0.190 239 E C 2.088 178.536 176.600 -0.254 0.000 0.985 239 E CA 1.282 57.575 56.400 -0.179 0.000 0.802 239 E CB -0.139 29.519 29.700 -0.071 0.000 0.762 239 E HN 0.176 nan 8.360 nan 0.000 0.448 240 K N -0.725 119.545 120.400 -0.218 0.000 2.228 240 K HA -0.165 4.163 4.320 0.014 0.000 0.205 240 K C 1.651 178.048 176.600 -0.339 0.000 1.045 240 K CA 1.762 57.918 56.287 -0.218 0.000 0.931 240 K CB -0.098 32.313 32.500 -0.148 0.000 0.727 240 K HN 0.129 nan 8.250 nan 0.000 0.458 241 T N -0.422 113.791 114.554 -0.568 0.000 2.837 241 T HA -0.033 4.325 4.350 0.014 0.000 0.248 241 T C 1.746 176.013 174.700 -0.722 0.000 1.033 241 T CA 0.930 62.611 62.100 -0.698 0.000 1.150 241 T CB -0.074 68.097 68.868 -1.162 0.000 0.865 241 T HN -0.045 nan 8.240 nan 0.000 0.425 242 V N 1.569 120.901 119.914 -0.970 0.000 2.287 242 V HA -0.197 3.931 4.120 0.014 0.000 0.248 242 V C 2.459 178.280 176.094 -0.455 0.000 1.053 242 V CA 1.812 63.350 62.300 -1.269 0.000 1.027 242 V CB -0.514 30.640 31.823 -1.115 0.000 0.646 242 V HN 0.342 nan 8.190 nan 0.000 0.447 243 Q N 0.079 119.706 119.800 -0.289 0.000 1.669 243 Q HA 0.246 4.595 4.340 0.014 0.000 0.410 243 Q C 1.269 177.244 176.000 -0.042 0.000 0.936 243 Q CA 1.252 56.998 55.803 -0.095 0.000 0.895 243 Q CB -0.833 27.859 28.738 -0.077 0.000 0.941 243 Q HN 0.580 nan 8.270 nan 0.000 0.409 244 A N 0.000 122.784 122.820 -0.061 0.000 2.254 244 A HA 0.000 4.329 4.320 0.014 0.000 0.244 244 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 244 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486