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_G 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 0.000 176.132 176.117 0.026 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 17 I N 4.681 125.271 120.570 0.033 0.000 2.321 17 I HA 0.321 4.495 4.170 0.006 0.000 0.291 17 I C 0.739 176.872 176.117 0.027 0.000 0.998 17 I CA -0.230 61.088 61.300 0.031 0.000 1.227 17 I CB 0.583 38.604 38.000 0.036 0.000 1.368 17 I HN 0.709 nan 8.210 nan 0.000 0.466 18 N N 3.204 121.917 118.700 0.021 0.000 2.758 18 N HA -0.149 4.595 4.740 0.006 0.000 0.248 18 N C 0.357 175.876 175.510 0.015 0.000 1.076 18 N CA 0.682 53.742 53.050 0.018 0.000 0.696 18 N CB -0.601 37.899 38.487 0.020 0.000 0.979 18 N HN 0.925 nan 8.380 nan 0.000 0.550 19 G N -0.487 108.318 108.800 0.009 0.000 3.119 19 G HA2 0.754 4.718 3.960 0.006 0.000 0.206 19 G HA3 0.754 4.718 3.960 0.006 0.000 0.206 19 G C -0.787 174.111 174.900 -0.003 0.000 1.313 19 G CA -0.349 44.752 45.100 0.002 0.000 1.010 19 G HN 0.173 nan 8.290 nan 0.000 0.578 20 E N -0.873 119.321 120.200 -0.011 0.000 2.433 20 E HA 0.250 4.604 4.350 0.006 0.000 0.278 20 E C -1.699 174.889 176.600 -0.021 0.000 0.976 20 E CA -0.873 55.521 56.400 -0.009 0.000 0.793 20 E CB 1.972 31.672 29.700 0.000 0.000 1.311 20 E HN 0.303 nan 8.360 nan 0.000 0.460 21 D N 1.179 121.574 120.400 -0.008 0.000 2.520 21 D HA -0.027 4.617 4.640 0.006 0.000 0.243 21 D C -0.375 175.938 176.300 0.022 0.000 1.160 21 D CA 0.240 54.241 54.000 0.001 0.000 0.877 21 D CB 0.138 40.968 40.800 0.050 0.000 1.150 21 D HN 0.272 nan 8.370 nan 0.000 0.494 22 c N 3.077 121.681 118.600 0.006 0.000 2.611 22 c HA 0.020 4.594 4.570 0.006 0.000 0.416 22 c C 1.203 175.334 174.090 0.069 0.000 1.366 22 c CA -0.174 56.164 56.329 0.014 0.000 1.761 22 c CB -0.320 42.144 42.510 -0.077 0.000 2.619 22 c HN 0.586 nan 8.230 nan 0.000 0.606 23 S N 6.516 122.208 115.700 -0.014 0.000 2.555 23 S HA 0.121 4.595 4.470 0.006 0.000 0.293 23 S C -2.222 172.278 174.600 -0.166 0.000 1.248 23 S CA -0.746 57.413 58.200 -0.068 0.000 1.096 23 S CB 0.131 63.303 63.200 -0.047 0.000 0.881 23 S HN 0.645 nan 8.310 nan 0.000 0.498 24 P HA -0.084 nan 4.420 nan 0.000 0.255 24 P C -0.066 177.030 177.300 -0.341 0.000 1.151 24 P CA 0.952 63.595 63.100 -0.761 0.000 0.767 24 P CB -0.088 31.220 31.700 -0.653 0.000 0.736 25 H N 0.309 119.289 119.070 -0.150 0.000 3.022 25 H HA -0.134 4.426 4.556 0.007 0.000 0.258 25 H C 0.960 176.177 175.328 -0.184 0.000 1.212 25 H CA 1.051 57.017 56.048 -0.136 0.000 1.126 25 H CB -2.086 27.604 29.762 -0.120 0.000 1.267 25 H HN 0.535 nan 8.280 nan 0.000 0.345 26 S N -0.162 115.457 115.700 -0.135 0.000 2.522 26 S HA -0.018 4.456 4.470 0.006 0.000 0.227 26 S C 0.966 175.377 174.600 -0.316 0.000 0.986 26 S CA 0.413 58.524 58.200 -0.149 0.000 0.929 26 S CB 0.383 63.534 63.200 -0.082 0.000 0.769 26 S HN 0.342 nan 8.310 nan 0.000 0.529 27 Q N 1.047 120.552 119.800 -0.492 0.000 3.075 27 Q HA 0.284 4.627 4.340 0.006 0.000 0.318 27 Q C -2.409 172.903 176.000 -1.147 0.000 0.907 27 Q CA -1.664 53.495 55.803 -1.073 0.000 0.882 27 Q CB 1.026 29.454 28.738 -0.517 0.000 1.386 27 Q HN 0.326 nan 8.270 nan 0.000 0.408 28 P HA -0.122 nan 4.420 nan 0.000 0.231 28 P C 0.380 177.474 177.300 -0.343 0.000 1.158 28 P CA 0.915 63.720 63.100 -0.492 0.000 0.763 28 P CB -0.089 31.436 31.700 -0.291 0.000 0.805 29 W N -0.759 120.570 121.300 0.048 0.000 3.197 29 W HA 0.400 5.064 4.660 0.005 0.000 0.274 29 W C 0.647 177.203 176.519 0.062 0.000 1.297 29 W CA -0.716 56.658 57.345 0.050 0.000 1.662 29 W CB -1.532 27.950 29.460 0.037 0.000 1.106 29 W HN -0.148 nan 8.180 nan 0.000 0.663 30 Q N 2.528 122.304 119.800 -0.041 0.000 2.289 30 Q HA 0.408 4.752 4.340 0.006 0.000 0.273 30 Q C -0.416 175.687 176.000 0.172 0.000 1.029 30 Q CA 0.431 56.305 55.803 0.118 0.000 0.896 30 Q CB 0.806 29.533 28.738 -0.018 0.000 1.182 30 Q HN 0.252 nan 8.270 nan 0.000 0.385 31 A N 3.390 126.328 122.820 0.198 0.000 2.318 31 A HA 0.804 5.128 4.320 0.006 0.000 0.317 31 A C -0.955 176.715 177.584 0.143 0.000 1.159 31 A CA -0.245 51.876 52.037 0.139 0.000 0.799 31 A CB 1.225 20.273 19.000 0.080 0.000 1.194 31 A HN 0.839 nan 8.150 nan 0.000 0.479 32 A N 2.051 124.896 122.820 0.042 0.000 2.301 32 A HA 0.684 5.008 4.320 0.006 0.000 0.312 32 A C -0.899 176.557 177.584 -0.213 0.000 1.182 32 A CA -0.347 51.608 52.037 -0.138 0.000 0.826 32 A CB 0.292 18.981 19.000 -0.519 0.000 1.134 32 A HN 0.732 nan 8.150 nan 0.000 0.501 33 L N 3.132 124.151 121.223 -0.340 0.000 2.294 33 L HA 0.488 4.831 4.340 0.006 0.000 0.283 33 L C -0.007 176.522 176.870 -0.568 0.000 1.015 33 L CA -0.202 54.357 54.840 -0.468 0.000 0.831 33 L CB 1.394 43.010 42.059 -0.739 0.000 1.217 33 L HN 0.581 nan 8.230 nan 0.000 0.420 34 V N 1.282 121.098 119.914 -0.164 0.000 2.667 34 V HA 0.696 4.820 4.120 0.006 0.000 0.308 34 V C 0.230 176.493 176.094 0.282 0.000 1.048 34 V CA -0.728 61.588 62.300 0.027 0.000 0.928 34 V CB 2.125 33.922 31.823 -0.044 0.000 1.004 34 V HN 0.617 nan 8.190 nan 0.000 0.444 35 M N 0.909 120.714 119.600 0.341 0.000 2.330 35 M HA 0.461 4.944 4.480 0.006 0.000 0.218 35 M C 1.547 177.896 176.300 0.082 0.000 0.801 35 M CA -0.348 55.070 55.300 0.197 0.000 1.764 35 M CB 0.340 32.990 32.600 0.083 0.000 1.138 35 M HN 0.889 nan 8.290 nan 0.000 0.873 36 E N 1.382 121.601 120.200 0.031 0.000 2.132 36 E HA -0.243 4.111 4.350 0.006 0.000 0.218 36 E C 0.500 177.110 176.600 0.016 0.000 1.058 36 E CA 2.302 58.709 56.400 0.012 0.000 0.882 36 E CB -0.218 29.482 29.700 0.000 0.000 0.774 36 E HN 0.578 nan 8.360 nan 0.000 0.467 37 N N -1.454 117.260 118.700 0.023 0.000 2.127 37 N HA 0.149 4.893 4.740 0.006 0.000 0.229 37 N C -0.920 174.594 175.510 0.006 0.000 1.374 37 N CA -0.058 52.996 53.050 0.007 0.000 0.763 37 N CB 1.280 39.767 38.487 -0.001 0.000 1.269 37 N HN 0.047 nan 8.380 nan 0.000 0.516 41 F N 1.695 121.655 119.950 0.016 0.000 2.817 41 F HA 0.686 5.216 4.527 0.005 0.000 0.333 41 F C 0.134 175.976 175.800 0.069 0.000 1.085 41 F CA -0.379 57.651 58.000 0.049 0.000 1.170 41 F CB 0.271 39.301 39.000 0.050 0.000 1.066 41 F HN 0.358 nan 8.300 nan 0.000 0.564 42 c N -0.765 117.596 118.600 -0.399 0.000 3.233 42 c HA 0.694 5.267 4.570 0.006 0.000 0.358 42 c C -0.639 173.329 174.090 -0.204 0.000 1.461 42 c CA -0.618 55.580 56.329 -0.219 0.000 1.180 42 c CB 1.312 43.677 42.510 -0.242 0.000 1.604 42 c HN 0.365 nan 8.230 nan 0.000 0.437 43 S N -1.248 114.406 115.700 -0.076 0.000 2.685 43 S HA 0.961 5.435 4.470 0.006 0.000 0.282 43 S C -0.417 174.182 174.600 -0.001 0.000 1.159 43 S CA 0.029 58.246 58.200 0.028 0.000 0.833 43 S CB 2.095 65.386 63.200 0.153 0.000 1.151 43 S HN 1.429 nan 8.310 nan 0.000 0.485 44 G N -0.304 108.528 108.800 0.053 0.000 2.649 44 G HA2 0.626 4.589 3.960 0.006 0.000 0.290 44 G HA3 0.626 4.589 3.960 0.006 0.000 0.290 44 G C -2.113 172.858 174.900 0.120 0.000 1.426 44 G CA -0.460 44.667 45.100 0.046 0.000 0.794 44 G HN 0.647 nan 8.290 nan 0.000 0.483 45 V N 0.638 120.628 119.914 0.127 0.000 2.531 45 V HA 0.377 4.501 4.120 0.006 0.000 0.301 45 V C -0.467 175.736 176.094 0.182 0.000 1.034 45 V CA -0.721 61.693 62.300 0.189 0.000 0.865 45 V CB 1.629 33.540 31.823 0.147 0.000 0.995 45 V HN 0.704 nan 8.190 nan 0.000 0.424 46 L N 6.857 128.217 121.223 0.229 0.000 2.515 46 L HA 0.188 4.532 4.340 0.006 0.000 0.281 46 L C 0.976 177.974 176.870 0.212 0.000 1.131 46 L CA 0.668 55.635 54.840 0.212 0.000 0.905 46 L CB 0.938 43.119 42.059 0.202 0.000 1.246 46 L HN 0.654 nan 8.230 nan 0.000 0.463 47 V N 1.733 121.770 119.914 0.205 0.000 3.621 47 V HA 0.359 4.482 4.120 0.006 0.000 0.285 47 V C 0.386 176.627 176.094 0.246 0.000 1.346 47 V CA 0.036 62.439 62.300 0.171 0.000 1.104 47 V CB -1.025 30.868 31.823 0.117 0.000 0.913 47 V HN 0.862 nan 8.190 nan 0.000 0.432 48 H N -0.806 118.356 119.070 0.153 0.000 3.005 48 H HA 0.294 4.853 4.556 0.006 0.000 0.311 48 H C -3.055 172.379 175.328 0.177 0.000 1.366 48 H CA -0.574 55.577 56.048 0.171 0.000 1.210 48 H CB 1.840 31.741 29.762 0.232 0.000 1.894 48 H HN -0.192 nan 8.280 nan 0.000 0.520 49 P HA -0.096 nan 4.420 nan 0.000 0.216 49 P C 0.654 178.106 177.300 0.254 0.000 1.150 49 P CA 1.542 64.697 63.100 0.092 0.000 0.837 49 P CB 0.306 31.941 31.700 -0.109 0.000 0.786 50 Q N -2.470 117.663 119.800 0.555 0.000 2.157 50 Q HA 0.133 4.477 4.340 0.006 0.000 0.229 50 Q C -1.128 174.715 176.000 -0.262 0.000 0.827 50 Q CA -0.213 55.622 55.803 0.053 0.000 1.055 50 Q CB 0.255 28.926 28.738 -0.112 0.000 1.157 50 Q HN 0.191 nan 8.270 nan 0.000 0.482 51 W N -0.267 121.086 121.300 0.088 0.000 3.042 51 W HA 0.469 5.133 4.660 0.006 0.000 0.337 51 W C -1.064 175.473 176.519 0.031 0.000 1.086 51 W CA -0.742 56.599 57.345 -0.006 0.000 1.236 51 W CB 1.554 30.951 29.460 -0.105 0.000 1.381 51 W HN -0.314 nan 8.180 nan 0.000 0.472 52 V N 5.063 125.141 119.914 0.274 0.000 2.384 52 V HA 0.357 4.480 4.120 0.006 0.000 0.287 52 V C -0.521 175.648 176.094 0.125 0.000 1.020 52 V CA -0.899 61.490 62.300 0.149 0.000 0.850 52 V CB 1.245 33.095 31.823 0.044 0.000 0.987 52 V HN 0.369 nan 8.190 nan 0.000 0.436 53 L N 5.139 126.429 121.223 0.113 0.000 2.350 53 L HA 0.798 5.141 4.340 0.006 0.000 0.275 53 L C 0.120 177.022 176.870 0.052 0.000 1.099 53 L CA 1.148 56.042 54.840 0.091 0.000 0.808 53 L CB 1.535 43.652 42.059 0.097 0.000 1.149 53 L HN 0.784 nan 8.230 nan 0.000 0.442 54 S N 2.500 118.218 115.700 0.030 0.000 2.703 54 S HA 0.844 5.318 4.470 0.006 0.000 0.273 54 S C -1.417 173.158 174.600 -0.042 0.000 1.178 54 S CA -0.213 57.977 58.200 -0.017 0.000 0.838 54 S CB 0.845 64.000 63.200 -0.075 0.000 1.178 54 S HN 1.013 nan 8.310 nan 0.000 0.494 55 A N 1.109 123.868 122.820 -0.101 0.000 2.328 55 A HA 0.694 5.018 4.320 0.006 0.000 0.284 55 A C 1.335 178.799 177.584 -0.200 0.000 1.160 55 A CA 0.262 52.201 52.037 -0.163 0.000 0.818 55 A CB 0.142 18.962 19.000 -0.300 0.000 1.087 55 A HN 1.496 nan 8.150 nan 0.000 0.504 56 A N 1.861 124.529 122.820 -0.252 0.000 1.997 56 A HA -0.210 4.113 4.320 0.006 0.000 0.221 56 A C 1.648 179.027 177.584 -0.341 0.000 1.172 56 A CA 1.844 53.615 52.037 -0.444 0.000 0.645 56 A CB -0.992 17.337 19.000 -1.119 0.000 0.813 56 A HN 1.106 nan 8.150 nan 0.000 0.454 57 H N -2.739 116.194 119.070 -0.228 0.000 2.612 57 H HA 0.161 4.720 4.556 0.006 0.000 0.285 57 H C 0.734 176.149 175.328 0.145 0.000 1.066 57 H CA 0.730 56.797 56.048 0.031 0.000 1.180 57 H CB -0.586 29.265 29.762 0.150 0.000 1.312 57 H HN 0.370 nan 8.280 nan 0.000 0.606 58 c N 0.357 118.983 118.600 0.043 0.000 3.336 58 c HA 0.167 4.740 4.570 0.006 0.000 0.291 58 c C 0.829 175.152 174.090 0.388 0.000 1.363 58 c CA -0.733 55.715 56.329 0.198 0.000 1.737 58 c CB -1.402 41.160 42.510 0.087 0.000 2.274 58 c HN 0.625 nan 8.230 nan 0.000 0.663 59 F N 3.128 123.199 119.950 0.201 0.000 2.623 59 F HA 0.099 4.630 4.527 0.006 0.000 0.381 59 F C 0.504 176.414 175.800 0.183 0.000 1.081 59 F CA 1.478 59.642 58.000 0.274 0.000 1.293 59 F CB 0.532 39.615 39.000 0.138 0.000 1.006 59 F HN 0.276 nan 8.300 nan 0.000 0.578 60 Q N 4.114 123.391 119.800 -0.872 0.000 2.615 60 Q HA 0.215 4.559 4.340 0.006 0.000 0.298 60 Q C -0.045 175.183 176.000 -1.286 0.000 1.023 60 Q CA -0.834 54.462 55.803 -0.845 0.000 0.768 60 Q CB 1.350 29.666 28.738 -0.703 0.000 1.500 60 Q HN 0.630 nan 8.270 nan 0.000 0.441 61 N N 0.152 118.466 118.700 -0.642 0.000 2.376 61 N HA -0.004 4.740 4.740 0.006 0.000 0.177 61 N C 0.126 175.343 175.510 -0.488 0.000 1.024 61 N CA 0.680 53.477 53.050 -0.422 0.000 0.893 61 N CB 0.544 38.938 38.487 -0.155 0.000 0.980 61 N HN 0.563 nan 8.380 nan 0.000 0.439 62 S N -0.638 114.708 115.700 -0.590 0.000 2.533 62 S HA 0.582 5.056 4.470 0.006 0.000 0.271 62 S C -1.407 172.902 174.600 -0.486 0.000 1.143 62 S CA -0.896 57.035 58.200 -0.448 0.000 0.891 62 S CB 1.095 64.176 63.200 -0.199 0.000 1.105 62 S HN 0.069 nan 8.310 nan 0.000 0.468 63 Y N 0.241 120.515 120.300 -0.043 0.000 2.549 63 Y HA 0.685 5.239 4.550 0.006 0.000 0.339 63 Y C 0.417 176.316 175.900 -0.001 0.000 1.053 63 Y CA -1.064 57.042 58.100 0.010 0.000 1.105 63 Y CB 2.222 40.686 38.460 0.007 0.000 1.258 63 Y HN 0.679 nan 8.280 nan 0.000 0.478 64 T N 3.047 117.710 114.554 0.182 0.000 3.155 64 T HA 0.455 4.809 4.350 0.006 0.000 0.384 64 T C -0.296 174.427 174.700 0.038 0.000 1.351 64 T CA -0.424 61.722 62.100 0.078 0.000 1.198 64 T CB -0.648 68.250 68.868 0.049 0.000 1.106 64 T HN 0.348 nan 8.240 nan 0.000 0.564 65 I N 2.107 122.693 120.570 0.026 0.000 2.496 65 I HA 0.437 4.611 4.170 0.006 0.000 0.285 65 I C 1.064 177.163 176.117 -0.030 0.000 1.080 65 I CA -0.215 61.072 61.300 -0.020 0.000 1.404 65 I CB 0.831 38.819 38.000 -0.020 0.000 1.403 65 I HN 0.563 nan 8.210 nan 0.000 0.539 66 G N 7.260 116.026 108.800 -0.057 0.000 2.437 66 G HA2 0.640 4.604 3.960 0.006 0.000 0.315 66 G HA3 0.640 4.604 3.960 0.006 0.000 0.315 66 G C -0.555 174.342 174.900 -0.004 0.000 1.210 66 G CA -0.423 44.646 45.100 -0.051 0.000 0.943 66 G HN 0.410 nan 8.290 nan 0.000 0.471 70 L N -0.674 120.662 121.223 0.189 0.000 2.469 70 L HA 0.722 5.066 4.340 0.006 0.000 0.253 70 L C 1.194 178.211 176.870 0.245 0.000 1.143 70 L CA -0.662 54.304 54.840 0.210 0.000 0.804 70 L CB 1.343 43.484 42.059 0.138 0.000 1.214 70 L HN 0.248 nan 8.230 nan 0.000 0.476 71 H N -1.606 117.544 119.070 0.133 0.000 2.612 71 H HA 0.150 4.710 4.556 0.007 0.000 0.193 71 H C 0.080 175.562 175.328 0.258 0.000 0.875 71 H CA 0.434 56.518 56.048 0.060 0.000 0.923 71 H CB 0.506 30.120 29.762 -0.247 0.000 1.170 71 H HN 0.571 nan 8.280 nan 0.000 0.459 72 S N 1.048 116.848 115.700 0.167 0.000 2.578 72 S HA 0.380 4.854 4.470 0.006 0.000 0.301 72 S C -0.151 174.451 174.600 0.003 0.000 1.091 72 S CA -0.933 57.328 58.200 0.101 0.000 1.032 72 S CB 1.490 64.742 63.200 0.087 0.000 1.064 72 S HN 0.292 nan 8.310 nan 0.000 0.508 73 L N 2.361 123.506 121.223 -0.130 0.000 2.505 73 L HA 0.295 4.639 4.340 0.006 0.000 0.275 73 L C 1.086 177.869 176.870 -0.145 0.000 1.264 73 L CA 0.091 54.763 54.840 -0.279 0.000 1.148 73 L CB -0.959 40.901 42.059 -0.332 0.000 1.377 73 L HN 1.033 nan 8.230 nan 0.000 0.442 74 A N 1.476 124.275 122.820 -0.035 0.000 1.704 74 A HA 0.019 4.343 4.320 0.006 0.000 0.205 74 A C 0.990 178.577 177.584 0.005 0.000 1.837 74 A CA -0.114 51.913 52.037 -0.017 0.000 1.364 74 A CB 0.285 19.266 19.000 -0.032 0.000 1.377 74 A HN 0.590 nan 8.150 nan 0.000 0.390 75 D N 0.522 120.923 120.400 0.001 0.000 3.008 75 D HA 0.128 4.772 4.640 0.006 0.000 0.242 75 D C 0.267 176.576 176.300 0.015 0.000 1.222 75 D CA 0.236 54.240 54.000 0.006 0.000 0.883 75 D CB 0.207 41.007 40.800 0.000 0.000 1.110 75 D HN 0.570 nan 8.370 nan 0.000 0.455 76 Q N -0.452 119.365 119.800 0.028 0.000 1.921 76 Q HA 0.066 4.410 4.340 0.006 0.000 0.192 76 Q C -0.577 175.461 176.000 0.064 0.000 0.755 76 Q CA -0.166 55.661 55.803 0.040 0.000 0.904 76 Q CB 1.275 30.038 28.738 0.041 0.000 1.222 76 Q HN 0.138 nan 8.270 nan 0.000 0.417 77 E N 1.029 121.271 120.200 0.069 0.000 2.216 77 E HA 0.254 4.608 4.350 0.006 0.000 0.260 77 E C -2.241 174.400 176.600 0.068 0.000 0.880 77 E CA -1.742 54.725 56.400 0.110 0.000 0.765 77 E CB 2.137 31.933 29.700 0.160 0.000 1.174 77 E HN -0.076 nan 8.360 nan 0.000 0.417 78 P HA -0.166 nan 4.420 nan 0.000 0.207 78 P C 1.213 178.505 177.300 -0.014 0.000 0.938 78 P CA 1.338 64.434 63.100 -0.006 0.000 0.948 78 P CB 0.101 31.775 31.700 -0.044 0.000 0.643 79 G N -0.631 108.137 108.800 -0.053 0.000 2.657 79 G HA2 -0.137 3.827 3.960 0.006 0.000 0.210 79 G HA3 -0.137 3.827 3.960 0.006 0.000 0.210 79 G C 0.378 175.276 174.900 -0.002 0.000 1.145 79 G CA 0.515 45.589 45.100 -0.043 0.000 0.776 79 G HN 0.521 nan 8.290 nan 0.000 0.540 80 S N -0.973 114.744 115.700 0.028 0.000 2.568 80 S HA 0.372 4.846 4.470 0.006 0.000 0.282 80 S C -0.191 174.420 174.600 0.020 0.000 1.338 80 S CA -0.234 57.992 58.200 0.044 0.000 1.045 80 S CB 1.415 64.651 63.200 0.059 0.000 0.873 80 S HN 0.358 nan 8.310 nan 0.000 0.516 81 Q N 1.678 121.488 119.800 0.018 0.000 2.294 81 Q HA 0.299 4.642 4.340 0.006 0.000 0.264 81 Q C -1.049 174.951 176.000 0.001 0.000 0.992 81 Q CA -0.464 55.343 55.803 0.006 0.000 0.747 81 Q CB 1.736 30.477 28.738 0.006 0.000 1.262 81 Q HN 0.679 nan 8.270 nan 0.000 0.452 82 M N 3.728 123.324 119.600 -0.007 0.000 3.213 82 M HA 0.123 4.607 4.480 0.006 0.000 0.275 82 M C 0.181 176.476 176.300 -0.008 0.000 1.424 82 M CA -0.078 55.214 55.300 -0.013 0.000 1.561 82 M CB -0.971 31.619 32.600 -0.018 0.000 1.109 82 M HN 0.432 nan 8.290 nan 0.000 0.552 83 V N 0.513 120.424 119.914 -0.005 0.000 3.546 83 V HA 0.429 4.553 4.120 0.006 0.000 0.296 83 V C 0.205 176.300 176.094 0.001 0.000 1.082 83 V CA -0.418 61.879 62.300 -0.005 0.000 1.086 83 V CB 0.896 32.715 31.823 -0.007 0.000 1.174 83 V HN 0.698 nan 8.190 nan 0.000 0.464 84 E N -0.099 120.102 120.200 0.000 0.000 2.343 84 E HA 0.816 5.170 4.350 0.006 0.000 0.270 84 E C -0.775 175.832 176.600 0.012 0.000 0.895 84 E CA -0.649 55.759 56.400 0.014 0.000 0.767 84 E CB 2.221 31.922 29.700 0.002 0.000 1.248 84 E HN 1.220 nan 8.360 nan 0.000 0.440 85 A N 0.352 123.202 122.820 0.050 0.000 2.610 85 A HA 0.593 4.916 4.320 0.006 0.000 0.291 85 A C -0.348 177.287 177.584 0.086 0.000 1.086 85 A CA -0.197 51.873 52.037 0.055 0.000 0.677 85 A CB 1.355 20.390 19.000 0.058 0.000 1.278 85 A HN 0.628 nan 8.150 nan 0.000 0.414 86 S N -0.235 115.493 115.700 0.047 0.000 2.546 86 S HA 0.237 4.711 4.470 0.006 0.000 0.282 86 S C 0.104 174.724 174.600 0.032 0.000 1.074 86 S CA 0.095 58.290 58.200 -0.007 0.000 1.254 86 S CB -0.357 62.816 63.200 -0.045 0.000 1.103 86 S HN 1.003 nan 8.310 nan 0.000 0.589 87 L N 4.137 125.386 121.223 0.044 0.000 2.325 87 L HA 0.538 4.882 4.340 0.006 0.000 0.284 87 L C -0.966 176.000 176.870 0.160 0.000 1.089 87 L CA -0.015 54.869 54.840 0.074 0.000 0.836 87 L CB 0.761 42.829 42.059 0.015 0.000 1.184 87 L HN 0.411 nan 8.230 nan 0.000 0.444 88 S N 3.865 119.710 115.700 0.242 0.000 2.503 88 S HA 0.669 5.143 4.470 0.006 0.000 0.301 88 S C -0.554 174.265 174.600 0.365 0.000 1.087 88 S CA -0.804 57.590 58.200 0.324 0.000 1.042 88 S CB 2.228 65.649 63.200 0.368 0.000 1.043 88 S HN 0.324 nan 8.310 nan 0.000 0.489 89 V N 3.020 123.151 119.914 0.361 0.000 2.380 89 V HA 0.390 4.513 4.120 0.006 0.000 0.286 89 V C 0.160 176.505 176.094 0.419 0.000 1.015 89 V CA -0.712 61.800 62.300 0.354 0.000 0.834 89 V CB 0.891 32.878 31.823 0.273 0.000 1.009 89 V HN 0.806 nan 8.190 nan 0.000 0.428 90 R N 2.102 122.804 120.500 0.336 0.000 2.582 90 R HA 0.312 4.656 4.340 0.006 0.000 0.271 90 R C 0.187 176.582 176.300 0.159 0.000 1.078 90 R CA -0.719 55.502 56.100 0.202 0.000 1.127 90 R CB 0.711 31.062 30.300 0.085 0.000 1.038 90 R HN 0.718 nan 8.270 nan 0.000 0.500 91 H N 3.400 122.338 119.070 -0.220 0.000 2.848 91 H HA 0.023 4.583 4.556 0.006 0.000 0.341 91 H C -1.659 173.566 175.328 -0.172 0.000 1.060 91 H CA -1.666 54.060 56.048 -0.536 0.000 1.444 91 H CB 1.282 30.462 29.762 -0.971 0.000 1.446 91 H HN 0.312 nan 8.280 nan 0.000 0.583 92 P HA -0.211 nan 4.420 nan 0.000 0.219 92 P C 0.598 177.962 177.300 0.107 0.000 1.158 92 P CA 1.603 64.655 63.100 -0.079 0.000 0.895 92 P CB 0.336 31.924 31.700 -0.187 0.000 0.792 93 E N -2.191 118.213 120.200 0.340 0.000 2.437 93 E HA -0.005 4.349 4.350 0.006 0.000 0.189 93 E C 0.300 176.954 176.600 0.090 0.000 1.054 93 E CA -0.431 56.078 56.400 0.182 0.000 0.874 93 E CB -0.860 28.938 29.700 0.164 0.000 1.011 93 E HN 0.377 nan 8.360 nan 0.000 0.474 94 Y N 2.622 122.925 120.300 0.005 0.000 2.788 94 Y HA -0.142 4.411 4.550 0.006 0.000 0.341 94 Y C 1.236 177.089 175.900 -0.078 0.000 1.258 94 Y CA 0.168 58.222 58.100 -0.076 0.000 1.503 94 Y CB 0.230 38.660 38.460 -0.051 0.000 1.325 94 Y HN 0.131 nan 8.280 nan 0.000 0.614 95 N N 2.567 120.756 118.700 -0.853 0.000 2.732 95 N HA -0.257 4.487 4.740 0.006 0.000 0.250 95 N C -1.199 174.068 175.510 -0.406 0.000 1.097 95 N CA 1.043 53.629 53.050 -0.774 0.000 0.812 95 N CB -0.414 37.396 38.487 -1.129 0.000 1.148 95 N HN 0.649 nan 8.380 nan 0.000 0.572 96 R N 0.307 120.629 120.500 -0.298 0.000 2.472 96 R HA 0.397 4.741 4.340 0.006 0.000 0.294 96 R C -2.478 173.663 176.300 -0.264 0.000 1.243 96 R CA -1.189 54.778 56.100 -0.222 0.000 1.023 96 R CB 1.722 31.931 30.300 -0.151 0.000 1.157 96 R HN 0.098 nan 8.270 nan 0.000 0.530 97 P HA 0.042 nan 4.420 nan 0.000 0.274 97 P C -0.084 177.064 177.300 -0.253 0.000 1.260 97 P CA -0.858 62.093 63.100 -0.247 0.000 0.793 97 P CB 0.513 32.079 31.700 -0.222 0.000 1.048 98 L N 2.208 123.307 121.223 -0.207 0.000 2.640 98 L HA -0.109 4.235 4.340 0.006 0.000 0.280 98 L C 0.771 177.489 176.870 -0.253 0.000 1.229 98 L CA 0.920 55.624 54.840 -0.227 0.000 0.919 98 L CB -1.258 40.693 42.059 -0.180 0.000 1.168 98 L HN 0.404 nan 8.230 nan 0.000 0.496 99 L N 2.120 123.165 121.223 -0.297 0.000 5.198 99 L HA -0.310 4.033 4.340 0.006 0.000 0.414 99 L C 0.998 177.817 176.870 -0.085 0.000 0.922 99 L CA 0.758 55.441 54.840 -0.261 0.000 1.585 99 L CB -2.014 39.749 42.059 -0.493 0.000 1.671 99 L HN 0.887 nan 8.230 nan 0.000 0.621 100 A N 0.213 122.948 122.820 -0.141 0.000 2.327 100 A HA 0.485 4.809 4.320 0.006 0.000 0.255 100 A C 1.023 178.613 177.584 0.011 0.000 1.099 100 A CA 0.780 52.773 52.037 -0.074 0.000 0.801 100 A CB -0.070 18.722 19.000 -0.346 0.000 1.062 100 A HN 0.555 nan 8.150 nan 0.000 0.496 101 N N -0.334 118.401 118.700 0.057 0.000 2.714 101 N HA -0.166 4.577 4.740 0.006 0.000 0.252 101 N C -0.625 174.828 175.510 -0.094 0.000 1.014 101 N CA 1.025 53.996 53.050 -0.131 0.000 0.735 101 N CB -0.801 37.502 38.487 -0.306 0.000 0.924 101 N HN 0.678 nan 8.380 nan 0.000 0.540 102 D N 1.077 121.500 120.400 0.037 0.000 3.032 102 D HA 0.138 4.782 4.640 0.006 0.000 0.241 102 D C -0.134 176.086 176.300 -0.132 0.000 1.196 102 D CA -0.084 53.957 54.000 0.068 0.000 0.927 102 D CB -0.268 40.680 40.800 0.247 0.000 1.129 102 D HN 0.576 nan 8.370 nan 0.000 0.458 103 L N -1.933 119.109 121.223 -0.303 0.000 2.354 103 L HA 0.744 5.087 4.340 0.006 0.000 0.264 103 L C -0.807 175.968 176.870 -0.158 0.000 1.008 103 L CA -1.120 53.577 54.840 -0.238 0.000 0.819 103 L CB 2.341 44.207 42.059 -0.322 0.000 1.339 103 L HN -0.064 nan 8.230 nan 0.000 0.420 104 M N 3.205 122.809 119.600 0.007 0.000 2.322 104 M HA 0.504 4.987 4.480 0.006 0.000 0.285 104 M C -2.321 174.100 176.300 0.201 0.000 1.119 104 M CA -0.466 54.925 55.300 0.151 0.000 0.953 104 M CB 2.389 35.047 32.600 0.097 0.000 1.701 104 M HN 0.746 nan 8.290 nan 0.000 0.479 105 L N 5.523 126.919 121.223 0.289 0.000 2.275 105 L HA 0.543 4.886 4.340 0.006 0.000 0.288 105 L C -0.712 176.341 176.870 0.304 0.000 1.046 105 L CA -0.475 54.491 54.840 0.211 0.000 0.805 105 L CB 1.443 43.474 42.059 -0.048 0.000 1.193 105 L HN 0.666 nan 8.230 nan 0.000 0.426 106 I N 3.930 124.641 120.570 0.236 0.000 2.339 106 I HA 0.263 4.437 4.170 0.006 0.000 0.290 106 I C 0.036 176.229 176.117 0.127 0.000 0.994 106 I CA -0.595 60.770 61.300 0.107 0.000 1.191 106 I CB 1.615 39.487 38.000 -0.214 0.000 1.343 106 I HN 0.530 nan 8.210 nan 0.000 0.458 107 K N 7.333 127.648 120.400 -0.142 0.000 2.248 107 K HA 0.480 4.804 4.320 0.006 0.000 0.281 107 K C -0.776 175.576 176.600 -0.413 0.000 1.054 107 K CA -0.557 55.240 56.287 -0.817 0.000 0.903 107 K CB 0.789 32.546 32.500 -1.238 0.000 1.077 107 K HN 0.516 nan 8.250 nan 0.000 0.474 108 L N 4.041 125.038 121.223 -0.377 0.000 2.439 108 L HA 0.018 4.362 4.340 0.006 0.000 0.269 108 L C 1.207 177.964 176.870 -0.188 0.000 1.179 108 L CA -0.495 54.230 54.840 -0.191 0.000 0.828 108 L CB 0.561 42.542 42.059 -0.129 0.000 1.106 108 L HN 0.763 nan 8.230 nan 0.000 0.467 109 D N 0.911 121.247 120.400 -0.107 0.000 2.088 109 D HA -0.156 4.488 4.640 0.006 0.000 0.191 109 D C 0.694 176.941 176.300 -0.089 0.000 0.992 109 D CA 1.471 55.417 54.000 -0.090 0.000 0.831 109 D CB 0.201 40.969 40.800 -0.053 0.000 0.973 109 D HN 0.600 nan 8.370 nan 0.000 0.447 110 E N 0.741 120.901 120.200 -0.066 0.000 2.145 110 E HA 0.240 4.594 4.350 0.006 0.000 0.270 110 E C -0.688 175.884 176.600 -0.047 0.000 0.906 110 E CA -0.369 56.000 56.400 -0.051 0.000 0.761 110 E CB 1.340 31.021 29.700 -0.033 0.000 1.116 110 E HN -0.087 nan 8.360 nan 0.000 0.408 111 S N 3.436 119.111 115.700 -0.041 0.000 2.558 111 S HA 0.032 4.505 4.470 0.006 0.000 0.293 111 S C 0.334 174.934 174.600 -0.000 0.000 1.292 111 S CA -0.306 57.888 58.200 -0.011 0.000 1.063 111 S CB 0.091 63.299 63.200 0.014 0.000 0.831 111 S HN 0.443 nan 8.310 nan 0.000 0.499 112 V N 3.148 123.070 119.914 0.013 0.000 2.997 112 V HA 0.703 4.827 4.120 0.006 0.000 0.311 112 V C 0.242 176.340 176.094 0.007 0.000 1.066 112 V CA -0.849 61.457 62.300 0.010 0.000 1.039 112 V CB 1.426 33.260 31.823 0.019 0.000 1.081 112 V HN 0.811 nan 8.190 nan 0.000 0.467 113 S N 1.505 117.206 115.700 0.002 0.000 2.422 113 S HA 0.320 4.794 4.470 0.006 0.000 0.308 113 S C -0.131 174.468 174.600 -0.002 0.000 1.097 113 S CA -0.465 57.733 58.200 -0.003 0.000 1.099 113 S CB 0.342 63.538 63.200 -0.007 0.000 0.976 113 S HN 0.859 nan 8.310 nan 0.000 0.471 114 E N 2.798 122.997 120.200 -0.002 0.000 2.562 114 E HA -0.008 4.346 4.350 0.006 0.000 0.241 114 E C 0.732 177.328 176.600 -0.006 0.000 1.136 114 E CA -0.054 56.348 56.400 0.002 0.000 0.952 114 E CB 0.128 29.829 29.700 0.002 0.000 0.975 114 E HN 0.607 nan 8.360 nan 0.000 0.494 115 S N 2.278 117.972 115.700 -0.010 0.000 2.566 115 S HA 0.092 4.565 4.470 0.006 0.000 0.277 115 S C 0.993 175.573 174.600 -0.032 0.000 1.150 115 S CA -0.549 57.637 58.200 -0.023 0.000 1.032 115 S CB 1.174 64.356 63.200 -0.029 0.000 1.157 115 S HN 0.463 nan 8.310 nan 0.000 0.507 116 D N 0.401 120.769 120.400 -0.053 0.000 2.123 116 D HA -0.055 4.589 4.640 0.006 0.000 0.200 116 D C 1.677 177.926 176.300 -0.085 0.000 0.976 116 D CA 1.938 55.897 54.000 -0.068 0.000 0.831 116 D CB -0.291 40.456 40.800 -0.088 0.000 0.974 116 D HN 0.769 nan 8.370 nan 0.000 0.469 117 T N -1.883 112.609 114.554 -0.103 0.000 3.105 117 T HA 0.326 4.679 4.350 0.006 0.000 0.253 117 T C 0.872 175.565 174.700 -0.012 0.000 1.047 117 T CA -0.272 61.781 62.100 -0.079 0.000 0.944 117 T CB 0.192 68.940 68.868 -0.199 0.000 1.016 117 T HN 0.004 nan 8.240 nan 0.000 0.544 118 I N 1.501 122.059 120.570 -0.021 0.000 2.542 118 I HA 0.471 4.644 4.170 0.006 0.000 0.278 118 I C -0.474 175.651 176.117 0.012 0.000 1.069 118 I CA -0.741 60.560 61.300 0.000 0.000 1.100 118 I CB 1.528 39.538 38.000 0.016 0.000 1.204 118 I HN 0.069 nan 8.210 nan 0.000 0.470 119 R N 3.413 123.927 120.500 0.023 0.000 2.807 119 R HA 0.664 5.007 4.340 0.006 0.000 0.276 119 R C -0.318 176.085 176.300 0.171 0.000 0.979 119 R CA -0.400 55.746 56.100 0.076 0.000 0.928 119 R CB 2.267 32.611 30.300 0.073 0.000 1.191 119 R HN 0.615 nan 8.270 nan 0.000 0.471 120 S N 2.937 118.734 115.700 0.163 0.000 2.672 120 S HA 0.496 4.970 4.470 0.006 0.000 0.276 120 S C -0.002 174.731 174.600 0.223 0.000 1.207 120 S CA -0.779 57.545 58.200 0.206 0.000 1.002 120 S CB 1.060 64.338 63.200 0.130 0.000 0.998 120 S HN 0.585 nan 8.310 nan 0.000 0.542 121 I N 1.086 121.753 120.570 0.161 0.000 2.846 121 I HA 0.580 4.754 4.170 0.006 0.000 0.307 121 I C -0.499 175.564 176.117 -0.091 0.000 1.053 121 I CA -0.630 60.637 61.300 -0.056 0.000 1.050 121 I CB 2.260 39.989 38.000 -0.452 0.000 1.239 121 I HN 0.962 nan 8.210 nan 0.000 0.439 122 S N 5.872 121.478 115.700 -0.156 0.000 2.608 122 S HA 0.620 5.093 4.470 0.006 0.000 0.291 122 S C -0.422 174.176 174.600 -0.003 0.000 1.146 122 S CA -0.789 57.375 58.200 -0.061 0.000 1.043 122 S CB 1.501 64.668 63.200 -0.054 0.000 1.037 122 S HN 0.471 nan 8.310 nan 0.000 0.520 123 I N 1.888 122.501 120.570 0.072 0.000 2.395 123 I HA 0.378 4.552 4.170 0.006 0.000 0.289 123 I C 0.840 177.052 176.117 0.158 0.000 1.023 123 I CA -0.581 60.777 61.300 0.097 0.000 1.350 123 I CB 0.947 38.997 38.000 0.083 0.000 1.409 123 I HN 0.874 nan 8.210 nan 0.000 0.507 124 A N 5.351 128.247 122.820 0.127 0.000 2.540 124 A HA 0.297 4.621 4.320 0.006 0.000 0.239 124 A C 0.548 178.084 177.584 -0.080 0.000 1.061 124 A CA 0.019 52.029 52.037 -0.044 0.000 0.758 124 A CB 0.011 18.929 19.000 -0.136 0.000 0.991 124 A HN 0.819 nan 8.150 nan 0.000 0.502 128 c N 2.347 120.839 118.600 -0.181 0.000 2.459 128 c HA 0.498 5.072 4.570 0.006 0.000 0.374 128 c C -1.958 171.979 174.090 -0.254 0.000 1.241 128 c CA -0.876 55.321 56.329 -0.220 0.000 2.352 128 c CB -0.039 42.365 42.510 -0.177 0.000 2.490 128 c HN 0.594 nan 8.230 nan 0.000 0.583 129 P HA 0.063 nan 4.420 nan 0.000 0.264 129 P C 0.020 177.190 177.300 -0.216 0.000 1.173 129 P CA 0.681 63.539 63.100 -0.403 0.000 0.761 129 P CB 0.275 31.517 31.700 -0.765 0.000 0.794 133 G N 1.263 110.064 108.800 0.003 0.000 2.299 133 G HA2 -0.262 3.702 3.960 0.006 0.000 0.237 133 G HA3 -0.262 3.702 3.960 0.006 0.000 0.237 133 G C 0.484 175.381 174.900 -0.004 0.000 1.027 133 G CA 0.451 45.552 45.100 0.001 0.000 0.619 133 G HN 1.341 nan 8.290 nan 0.000 0.513 134 N N 1.284 119.975 118.700 -0.015 0.000 2.412 134 N HA 0.306 5.050 4.740 0.006 0.000 0.254 134 N C 0.140 175.642 175.510 -0.013 0.000 1.232 134 N CA 1.184 54.221 53.050 -0.021 0.000 0.880 134 N CB 0.966 39.427 38.487 -0.043 0.000 1.076 134 N HN 0.432 nan 8.380 nan 0.000 0.458 135 S N 2.394 118.088 115.700 -0.010 0.000 2.541 135 S HA 0.588 5.062 4.470 0.006 0.000 0.283 135 S C -0.517 174.077 174.600 -0.010 0.000 1.196 135 S CA -0.492 57.705 58.200 -0.005 0.000 1.062 135 S CB 0.406 63.606 63.200 0.001 0.000 1.009 135 S HN 0.574 nan 8.310 nan 0.000 0.502 136 C N 3.280 122.571 119.300 -0.014 0.000 3.171 136 C HA 0.752 5.216 4.460 0.006 0.000 0.308 136 C C -0.717 174.262 174.990 -0.019 0.000 1.334 136 C CA -0.888 58.115 59.018 -0.025 0.000 1.473 136 C CB 1.388 29.095 27.740 -0.056 0.000 1.866 136 C HN 0.957 nan 8.230 nan 0.000 0.465 137 L N 1.872 123.086 121.223 -0.014 0.000 2.354 137 L HA 0.971 5.315 4.340 0.006 0.000 0.269 137 L C -0.713 176.160 176.870 0.004 0.000 1.005 137 L CA -0.187 54.657 54.840 0.007 0.000 0.819 137 L CB 1.756 43.839 42.059 0.040 0.000 1.311 137 L HN 0.669 nan 8.230 nan 0.000 0.423 138 V N 2.829 122.755 119.914 0.020 0.000 2.925 138 V HA 0.958 5.081 4.120 0.006 0.000 0.311 138 V C -1.083 175.032 176.094 0.036 0.000 1.104 138 V CA 0.496 62.822 62.300 0.044 0.000 0.954 138 V CB 2.355 34.223 31.823 0.074 0.000 1.022 138 V HN 1.106 nan 8.190 nan 0.000 0.427 139 S N 3.242 118.958 115.700 0.027 0.000 2.588 139 S HA 1.059 5.533 4.470 0.006 0.000 0.275 139 S C -0.240 174.290 174.600 -0.116 0.000 1.130 139 S CA -0.182 57.977 58.200 -0.069 0.000 0.855 139 S CB 1.636 64.777 63.200 -0.099 0.000 1.116 139 S HN 2.359 nan 8.310 nan 0.000 0.472 140 G N -0.229 108.418 108.800 -0.255 0.000 2.328 140 G HA2 0.405 4.368 3.960 0.006 0.000 0.295 140 G HA3 0.405 4.368 3.960 0.006 0.000 0.295 140 G C -1.276 173.455 174.900 -0.281 0.000 1.413 140 G CA -0.802 44.154 45.100 -0.239 0.000 0.817 140 G HN 0.653 nan 8.290 nan 0.000 0.546 141 W N 1.120 122.406 121.300 -0.023 0.000 3.223 141 W HA 0.365 5.027 4.660 0.004 0.000 0.389 141 W C 1.146 177.659 176.519 -0.010 0.000 1.118 141 W CA -0.125 57.200 57.345 -0.034 0.000 1.902 141 W CB 0.809 30.238 29.460 -0.052 0.000 1.094 141 W HN 0.800 nan 8.180 nan 0.000 0.666 142 G N 0.988 109.891 108.800 0.172 0.000 2.683 142 G HA2 0.261 4.224 3.960 0.006 0.000 0.260 142 G HA3 0.261 4.224 3.960 0.006 0.000 0.260 142 G C -0.270 174.689 174.900 0.099 0.000 1.238 142 G CA -0.610 44.568 45.100 0.130 0.000 0.934 142 G HN -0.111 nan 8.290 nan 0.000 0.534 143 L N -0.594 120.680 121.223 0.085 0.000 2.573 143 L HA 0.055 4.399 4.340 0.006 0.000 0.290 143 L C 0.861 177.763 176.870 0.053 0.000 1.247 143 L CA 0.690 55.570 54.840 0.066 0.000 0.876 143 L CB 0.114 42.209 42.059 0.061 0.000 1.123 143 L HN 0.259 nan 8.230 nan 0.000 0.505 144 L N 1.925 123.174 121.223 0.044 0.000 2.416 144 L HA 0.422 4.765 4.340 0.006 0.000 0.263 144 L C 1.555 178.445 176.870 0.032 0.000 1.065 144 L CA -0.448 54.412 54.840 0.034 0.000 0.798 144 L CB 0.644 42.721 42.059 0.030 0.000 1.267 144 L HN 0.776 nan 8.230 nan 0.000 0.467 145 A N 0.807 123.643 122.820 0.027 0.000 2.032 145 A HA -0.220 4.104 4.320 0.006 0.000 0.221 145 A C 1.473 179.072 177.584 0.025 0.000 1.165 145 A CA 2.217 54.269 52.037 0.025 0.000 0.645 145 A CB -1.048 17.965 19.000 0.022 0.000 0.807 145 A HN 0.931 nan 8.150 nan 0.000 0.453 146 N N -0.928 117.786 118.700 0.024 0.000 2.383 146 N HA 0.373 5.117 4.740 0.006 0.000 0.192 146 N C 0.876 176.401 175.510 0.026 0.000 1.141 146 N CA 0.809 53.873 53.050 0.023 0.000 0.851 146 N CB -0.436 38.064 38.487 0.022 0.000 0.976 146 N HN 0.834 nan 8.380 nan 0.000 0.465 151 M N 3.923 123.553 119.600 0.051 0.000 2.211 151 M HA 0.355 4.839 4.480 0.006 0.000 0.356 151 M C -1.756 174.585 176.300 0.068 0.000 1.216 151 M CA -2.000 53.341 55.300 0.067 0.000 1.134 151 M CB 0.521 33.162 32.600 0.067 0.000 1.564 151 M HN 0.276 nan 8.290 nan 0.000 0.463 152 P HA 0.257 nan 4.420 nan 0.000 0.276 152 P C 0.299 177.662 177.300 0.104 0.000 1.252 152 P CA -0.135 63.011 63.100 0.078 0.000 0.802 152 P CB 0.473 32.207 31.700 0.057 0.000 1.035 153 T N -2.364 112.232 114.554 0.071 0.000 3.044 153 T HA 0.156 4.510 4.350 0.006 0.000 0.255 153 T C 1.039 175.791 174.700 0.087 0.000 1.073 153 T CA 0.426 62.567 62.100 0.069 0.000 1.125 153 T CB -0.510 68.383 68.868 0.042 0.000 0.908 153 T HN 0.412 nan 8.240 nan 0.000 0.480 154 V N -1.143 118.785 119.914 0.023 0.000 3.126 154 V HA 0.763 4.887 4.120 0.006 0.000 0.314 154 V C -0.310 175.595 176.094 -0.316 0.000 1.138 154 V CA -1.964 60.239 62.300 -0.162 0.000 1.034 154 V CB 1.387 32.955 31.823 -0.426 0.000 1.075 154 V HN 0.172 nan 8.190 nan 0.000 0.442 155 L N 2.474 123.279 121.223 -0.697 0.000 2.499 155 L HA 0.328 4.672 4.340 0.006 0.000 0.273 155 L C 0.183 176.718 176.870 -0.558 0.000 1.195 155 L CA 0.889 55.100 54.840 -1.047 0.000 0.882 155 L CB -0.005 41.428 42.059 -1.044 0.000 1.133 155 L HN 0.806 nan 8.230 nan 0.000 0.483 156 Q N 4.071 123.597 119.800 -0.458 0.000 2.222 156 Q HA 0.417 4.761 4.340 0.006 0.000 0.252 156 Q C -0.905 174.990 176.000 -0.175 0.000 0.926 156 Q CA -0.264 55.405 55.803 -0.223 0.000 0.899 156 Q CB 1.780 30.435 28.738 -0.139 0.000 1.250 156 Q HN 0.744 nan 8.270 nan 0.000 0.441 157 c N 1.012 119.556 118.600 -0.094 0.000 2.634 157 c HA 0.873 5.447 4.570 0.006 0.000 0.313 157 c C -0.249 173.829 174.090 -0.019 0.000 1.198 157 c CA -0.611 55.688 56.329 -0.050 0.000 1.605 157 c CB 2.013 44.505 42.510 -0.030 0.000 2.196 157 c HN 0.654 nan 8.230 nan 0.000 0.486 158 V N 2.836 122.750 119.914 -0.000 0.000 3.204 158 V HA 0.549 4.673 4.120 0.006 0.000 0.298 158 V C -1.588 174.516 176.094 0.017 0.000 1.328 158 V CA -0.466 61.841 62.300 0.011 0.000 1.035 158 V CB 2.709 34.542 31.823 0.018 0.000 1.095 158 V HN 0.996 nan 8.190 nan 0.000 0.442 159 N N 1.389 120.100 118.700 0.017 0.000 2.362 159 N HA 0.814 5.558 4.740 0.006 0.000 0.298 159 N C -1.131 174.390 175.510 0.017 0.000 1.048 159 N CA -0.316 52.742 53.050 0.014 0.000 0.858 159 N CB 2.078 40.573 38.487 0.013 0.000 1.218 159 N HN 0.748 nan 8.380 nan 0.000 0.488 160 V N -1.444 118.475 119.914 0.009 0.000 2.971 160 V HA 0.734 4.858 4.120 0.006 0.000 0.309 160 V C -0.500 175.600 176.094 0.010 0.000 1.130 160 V CA -0.846 61.466 62.300 0.020 0.000 0.964 160 V CB 1.856 33.701 31.823 0.036 0.000 1.029 160 V HN 0.535 nan 8.190 nan 0.000 0.427 161 S N 1.457 117.172 115.700 0.025 0.000 2.549 161 S HA 0.700 5.174 4.470 0.006 0.000 0.297 161 S C -0.091 174.536 174.600 0.046 0.000 1.115 161 S CA -0.636 57.578 58.200 0.023 0.000 1.059 161 S CB 1.762 64.974 63.200 0.020 0.000 1.046 161 S HN 0.849 nan 8.310 nan 0.000 0.506 162 V N 2.802 122.745 119.914 0.048 0.000 2.673 162 V HA 0.099 4.222 4.120 0.006 0.000 0.303 162 V C 0.216 176.360 176.094 0.083 0.000 1.046 162 V CA -0.025 62.333 62.300 0.097 0.000 1.126 162 V CB 0.490 32.346 31.823 0.054 0.000 0.934 162 V HN 0.640 nan 8.190 nan 0.000 0.487 163 V N 4.321 124.304 119.914 0.115 0.000 2.713 163 V HA 0.410 4.533 4.120 0.006 0.000 0.307 163 V C 0.479 176.614 176.094 0.068 0.000 1.052 163 V CA -0.493 61.855 62.300 0.080 0.000 0.967 163 V CB 2.108 33.984 31.823 0.089 0.000 1.019 163 V HN 1.070 nan 8.190 nan 0.000 0.459 164 S N 1.644 117.363 115.700 0.032 0.000 2.579 164 S HA 0.078 4.551 4.470 0.006 0.000 0.275 164 S C 1.024 175.619 174.600 -0.007 0.000 1.345 164 S CA 0.223 58.429 58.200 0.011 0.000 1.031 164 S CB 0.687 63.884 63.200 -0.005 0.000 0.892 164 S HN 0.860 nan 8.310 nan 0.000 0.529 165 E N 0.861 121.047 120.200 -0.023 0.000 2.085 165 E HA -0.256 4.098 4.350 0.006 0.000 0.194 165 E C 1.922 178.426 176.600 -0.161 0.000 0.994 165 E CA 1.568 57.918 56.400 -0.083 0.000 0.801 165 E CB -0.199 29.472 29.700 -0.048 0.000 0.743 165 E HN 0.909 nan 8.360 nan 0.000 0.453 166 E N -0.085 120.056 120.200 -0.097 0.000 2.012 166 E HA -0.210 4.144 4.350 0.006 0.000 0.197 166 E C 2.141 178.684 176.600 -0.094 0.000 1.007 166 E CA 1.852 58.195 56.400 -0.096 0.000 0.816 166 E CB -0.050 29.618 29.700 -0.053 0.000 0.762 166 E HN 0.155 nan 8.360 nan 0.000 0.451 167 V N 1.025 120.908 119.914 -0.053 0.000 2.252 167 V HA -0.371 3.752 4.120 0.006 0.000 0.249 167 V C 2.701 178.777 176.094 -0.029 0.000 1.056 167 V CA 1.895 64.177 62.300 -0.030 0.000 1.022 167 V CB -0.729 31.092 31.823 -0.004 0.000 0.641 167 V HN 0.649 nan 8.190 nan 0.000 0.445 168 c N 0.899 119.476 118.600 -0.039 0.000 2.413 168 c HA -0.175 4.399 4.570 0.006 0.000 0.276 168 c C 3.346 177.338 174.090 -0.164 0.000 1.236 168 c CA 1.814 58.137 56.329 -0.010 0.000 1.735 168 c CB -1.118 41.366 42.510 -0.043 0.000 2.031 168 c HN 0.798 nan 8.230 nan 0.000 0.474 169 S N -0.061 115.320 115.700 -0.531 0.000 2.423 169 S HA -0.107 4.367 4.470 0.006 0.000 0.231 169 S C 1.738 176.277 174.600 -0.103 0.000 1.014 169 S CA 1.258 59.097 58.200 -0.600 0.000 0.965 169 S CB -0.473 62.272 63.200 -0.759 0.000 0.785 169 S HN 0.757 nan 8.310 nan 0.000 0.495 170 K N 0.923 121.279 120.400 -0.072 0.000 2.076 170 K HA 0.261 4.585 4.320 0.006 0.000 0.204 170 K C 2.041 178.644 176.600 0.005 0.000 1.051 170 K CA 0.763 57.041 56.287 -0.015 0.000 0.949 170 K CB -0.372 32.112 32.500 -0.027 0.000 0.726 170 K HN 0.271 nan 8.250 nan 0.000 0.443 171 L N -0.088 121.137 121.223 0.003 0.000 2.265 171 L HA -0.170 4.174 4.340 0.006 0.000 0.215 171 L C 1.091 177.888 176.870 -0.122 0.000 1.117 171 L CA 1.300 56.102 54.840 -0.063 0.000 0.782 171 L CB 0.055 42.075 42.059 -0.065 0.000 0.914 171 L HN 0.244 nan 8.230 nan 0.000 0.441 172 Y N -2.011 118.333 120.300 0.073 0.000 2.588 172 Y HA 0.142 4.696 4.550 0.006 0.000 0.247 172 Y C 0.613 176.619 175.900 0.175 0.000 1.157 172 Y CA -1.079 57.111 58.100 0.151 0.000 1.215 172 Y CB 0.321 38.919 38.460 0.230 0.000 1.245 172 Y HN -0.004 nan 8.280 nan 0.000 0.534 173 D N 2.467 123.012 120.400 0.242 0.000 2.488 173 D HA -0.029 4.615 4.640 0.006 0.000 0.238 173 D C -1.625 174.758 176.300 0.138 0.000 1.138 173 D CA -0.505 53.608 54.000 0.188 0.000 0.873 173 D CB 1.419 42.285 40.800 0.110 0.000 1.183 173 D HN 0.153 nan 8.370 nan 0.000 0.458 174 P HA 0.140 nan 4.420 nan 0.000 0.274 174 P C 1.404 178.792 177.300 0.146 0.000 1.352 174 P CA -0.055 63.122 63.100 0.129 0.000 0.947 174 P CB 0.391 32.136 31.700 0.074 0.000 1.437 175 L N -1.067 120.262 121.223 0.176 0.000 2.465 175 L HA 0.015 4.359 4.340 0.006 0.000 0.224 175 L C 1.216 178.214 176.870 0.213 0.000 1.145 175 L CA 0.138 55.069 54.840 0.151 0.000 0.834 175 L CB -0.567 41.589 42.059 0.161 0.000 0.944 175 L HN 0.028 nan 8.230 nan 0.000 0.451 176 Y N 0.609 121.029 120.300 0.201 0.000 2.511 176 Y HA 0.157 4.710 4.550 0.006 0.000 0.332 176 Y C 0.073 176.096 175.900 0.205 0.000 1.177 176 Y CA -0.265 57.950 58.100 0.192 0.000 1.422 176 Y CB 0.309 38.872 38.460 0.173 0.000 1.271 176 Y HN 0.047 nan 8.280 nan 0.000 0.550 177 H N 5.867 124.354 119.070 -0.972 0.000 2.894 177 H HA 0.408 4.967 4.556 0.006 0.000 0.368 177 H C -2.431 172.373 175.328 -0.873 0.000 1.181 177 H CA -2.581 53.047 56.048 -0.701 0.000 1.146 177 H CB 2.508 32.103 29.762 -0.279 0.000 1.839 177 H HN 0.366 nan 8.280 nan 0.000 0.557 178 P HA -0.062 nan 4.420 nan 0.000 0.231 178 P C 0.224 177.277 177.300 -0.410 0.000 1.158 178 P CA 1.444 64.169 63.100 -0.624 0.000 0.763 178 P CB 0.184 31.555 31.700 -0.548 0.000 0.805 179 S N -1.811 113.702 115.700 -0.313 0.000 2.679 179 S HA 0.271 4.745 4.470 0.006 0.000 0.233 179 S C 0.578 175.285 174.600 0.178 0.000 0.951 179 S CA -0.328 57.935 58.200 0.104 0.000 0.973 179 S CB -1.055 62.448 63.200 0.506 0.000 0.778 179 S HN 0.080 nan 8.310 nan 0.000 0.477 180 M N -0.336 119.287 119.600 0.039 0.000 2.664 180 M HA 0.868 5.352 4.480 0.006 0.000 0.279 180 M C -1.429 175.001 176.300 0.216 0.000 1.275 180 M CA -1.247 54.096 55.300 0.072 0.000 0.829 180 M CB 1.624 34.193 32.600 -0.051 0.000 1.727 180 M HN 0.136 nan 8.290 nan 0.000 0.459 181 F N -1.385 118.624 119.950 0.100 0.000 2.693 181 F HA 0.834 5.365 4.527 0.007 0.000 0.309 181 F C -1.911 173.960 175.800 0.119 0.000 1.129 181 F CA -1.107 56.981 58.000 0.147 0.000 0.948 181 F CB 0.952 40.019 39.000 0.111 0.000 1.315 181 F HN 0.760 nan 8.300 nan 0.000 0.447 182 c N 2.255 120.896 118.600 0.068 0.000 2.376 182 c HA 0.991 5.564 4.570 0.006 0.000 0.335 182 c C 0.060 174.247 174.090 0.162 0.000 1.229 182 c CA -0.124 56.227 56.329 0.035 0.000 1.867 182 c CB 0.527 43.087 42.510 0.083 0.000 2.319 182 c HN 1.104 nan 8.230 nan 0.000 0.515 183 A N 2.215 125.139 122.820 0.174 0.000 2.488 183 A HA 0.907 5.230 4.320 0.006 0.000 0.298 183 A C 0.000 177.680 177.584 0.159 0.000 1.044 183 A CA 0.506 52.637 52.037 0.156 0.000 0.693 183 A CB 0.885 19.896 19.000 0.019 0.000 1.272 183 A HN 2.463 nan 8.150 nan 0.000 0.402 184 G N 0.861 109.722 108.800 0.103 0.000 2.481 184 G HA2 0.481 4.445 3.960 0.006 0.000 0.230 184 G HA3 0.481 4.445 3.960 0.006 0.000 0.230 184 G C 1.312 176.260 174.900 0.080 0.000 1.210 184 G CA 1.153 46.307 45.100 0.090 0.000 0.936 184 G HN 2.964 nan 8.290 nan 0.000 0.583 185 G N -0.337 108.508 108.800 0.075 0.000 2.370 185 G HA2 0.296 4.260 3.960 0.006 0.000 0.268 185 G HA3 0.296 4.260 3.960 0.006 0.000 0.268 185 G C 0.853 175.779 174.900 0.045 0.000 1.122 185 G CA 1.346 46.483 45.100 0.062 0.000 0.963 185 G HN 2.895 nan 8.290 nan 0.000 0.500 186 D N -1.547 118.864 120.400 0.020 0.000 3.015 186 D HA -0.365 4.279 4.640 0.006 0.000 0.211 186 D C 0.912 177.225 176.300 0.022 0.000 1.178 186 D CA 2.183 56.195 54.000 0.019 0.000 0.905 186 D CB -1.488 39.323 40.800 0.019 0.000 1.057 186 D HN 1.581 nan 8.370 nan 0.000 0.375 187 Q N -1.486 118.329 119.800 0.025 0.000 2.457 187 Q HA -0.257 4.087 4.340 0.006 0.000 0.283 187 Q C -0.767 175.252 176.000 0.032 0.000 1.234 187 Q CA 1.481 57.301 55.803 0.028 0.000 0.877 187 Q CB -1.115 27.638 28.738 0.024 0.000 1.250 187 Q HN 0.600 nan 8.270 nan 0.000 0.481 188 K N 0.990 121.412 120.400 0.036 0.000 2.227 188 K HA 0.468 4.792 4.320 0.006 0.000 0.280 188 K C -0.405 176.228 176.600 0.055 0.000 1.041 188 K CA -0.400 55.911 56.287 0.040 0.000 0.905 188 K CB 1.278 33.799 32.500 0.035 0.000 1.068 188 K HN 0.114 nan 8.250 nan 0.000 0.470 189 D N 0.385 120.821 120.400 0.060 0.000 2.755 189 D HA 0.149 4.793 4.640 0.006 0.000 0.277 189 D C -0.866 175.482 176.300 0.079 0.000 1.261 189 D CA -0.408 53.641 54.000 0.082 0.000 0.759 189 D CB 1.148 41.989 40.800 0.068 0.000 1.279 189 D HN 0.339 nan 8.370 nan 0.000 0.420 190 S N -0.355 115.401 115.700 0.094 0.000 2.652 190 S HA 0.719 5.192 4.470 0.006 0.000 0.267 190 S C -0.187 174.440 174.600 0.045 0.000 1.201 190 S CA -0.571 57.672 58.200 0.073 0.000 0.996 190 S CB 1.177 64.418 63.200 0.070 0.000 1.054 190 S HN 0.761 nan 8.310 nan 0.000 0.561 191 C N 0.089 119.418 119.300 0.048 0.000 3.231 191 C HA 0.411 4.875 4.460 0.006 0.000 0.343 191 C C -1.540 173.494 174.990 0.074 0.000 1.349 191 C CA -1.011 58.040 59.018 0.054 0.000 1.209 191 C CB 0.029 27.802 27.740 0.055 0.000 1.475 191 C HN 0.972 nan 8.230 nan 0.000 0.460 192 N N 1.340 120.088 118.700 0.080 0.000 2.217 192 N HA 0.372 5.115 4.740 0.006 0.000 0.268 192 N C 1.034 176.612 175.510 0.113 0.000 1.290 192 N CA 2.331 55.442 53.050 0.102 0.000 0.831 192 N CB 0.191 38.732 38.487 0.091 0.000 1.057 192 N HN 1.553 nan 8.380 nan 0.000 0.481 193 G N 1.301 110.184 108.800 0.139 0.000 2.195 193 G HA2 -0.229 3.734 3.960 0.006 0.000 0.224 193 G HA3 -0.229 3.734 3.960 0.006 0.000 0.224 193 G C 0.306 175.289 174.900 0.138 0.000 0.990 193 G CA 0.069 45.255 45.100 0.142 0.000 0.639 193 G HN 0.594 nan 8.290 nan 0.000 0.514 194 D N 0.811 121.285 120.400 0.122 0.000 2.398 194 D HA 0.262 4.905 4.640 0.006 0.000 0.210 194 D C 1.137 177.497 176.300 0.100 0.000 1.094 194 D CA 0.370 54.435 54.000 0.109 0.000 0.839 194 D CB 0.449 41.302 40.800 0.089 0.000 0.963 194 D HN 0.301 nan 8.370 nan 0.000 0.506 195 S N -0.293 115.476 115.700 0.115 0.000 2.558 195 S HA 0.287 4.760 4.470 0.006 0.000 0.291 195 S C 1.596 176.204 174.600 0.013 0.000 1.306 195 S CA 0.917 59.176 58.200 0.098 0.000 1.056 195 S CB 0.834 64.139 63.200 0.175 0.000 0.836 195 S HN 0.487 nan 8.310 nan 0.000 0.504 196 G N 2.130 110.927 108.800 -0.004 0.000 2.212 196 G HA2 -0.220 3.744 3.960 0.006 0.000 0.266 196 G HA3 -0.220 3.744 3.960 0.006 0.000 0.266 196 G C 0.476 175.410 174.900 0.057 0.000 0.978 196 G CA 0.097 45.191 45.100 -0.010 0.000 0.632 196 G HN 1.144 nan 8.290 nan 0.000 0.537 197 G N 0.704 109.558 108.800 0.090 0.000 2.636 197 G HA2 0.522 4.486 3.960 0.006 0.000 0.246 197 G HA3 0.522 4.486 3.960 0.006 0.000 0.246 197 G C -1.683 173.306 174.900 0.148 0.000 1.216 197 G CA -0.043 45.129 45.100 0.120 0.000 0.854 197 G HN 0.382 nan 8.290 nan 0.000 0.572 198 P HA 0.312 nan 4.420 nan 0.000 0.282 198 P C -1.068 176.292 177.300 0.100 0.000 1.249 198 P CA -0.570 62.606 63.100 0.128 0.000 0.806 198 P CB 1.977 33.768 31.700 0.152 0.000 0.984 199 L N 4.170 125.422 121.223 0.050 0.000 2.377 199 L HA 0.392 4.736 4.340 0.006 0.000 0.270 199 L C -0.810 176.036 176.870 -0.041 0.000 0.991 199 L CA -0.711 54.105 54.840 -0.039 0.000 0.851 199 L CB 0.559 42.508 42.059 -0.184 0.000 1.218 199 L HN 0.146 nan 8.230 nan 0.000 0.420 200 I N 3.672 124.212 120.570 -0.049 0.000 2.428 200 I HA 0.354 4.528 4.170 0.006 0.000 0.296 200 I C -0.078 176.015 176.117 -0.041 0.000 0.985 200 I CA -0.636 60.616 61.300 -0.080 0.000 1.260 200 I CB 1.197 39.136 38.000 -0.101 0.000 1.389 200 I HN 0.694 nan 8.210 nan 0.000 0.484 201 C N 6.203 125.489 119.300 -0.024 0.000 2.949 201 C HA 0.401 4.864 4.460 0.006 0.000 0.306 201 C C 0.028 175.035 174.990 0.030 0.000 1.045 201 C CA -0.422 58.584 59.018 -0.020 0.000 1.414 201 C CB -1.649 26.050 27.740 -0.068 0.000 1.854 201 C HN 1.016 nan 8.230 nan 0.000 0.487 202 N N 3.800 122.526 118.700 0.043 0.000 2.814 202 N HA -0.107 4.637 4.740 0.006 0.000 0.247 202 N C 0.361 175.967 175.510 0.160 0.000 1.089 202 N CA 1.020 54.123 53.050 0.089 0.000 0.682 202 N CB -1.106 37.433 38.487 0.086 0.000 0.970 202 N HN 1.625 nan 8.380 nan 0.000 0.554 209 L N 2.584 123.769 121.223 -0.065 0.000 2.407 209 L HA 0.307 4.650 4.340 0.006 0.000 0.282 209 L C 0.763 177.634 176.870 0.002 0.000 1.110 209 L CA 0.512 55.291 54.840 -0.102 0.000 0.863 209 L CB 0.909 42.904 42.059 -0.107 0.000 1.207 209 L HN 0.806 nan 8.230 nan 0.000 0.454 210 Q N 3.499 123.298 119.800 -0.002 0.000 2.226 210 Q HA 0.390 4.733 4.340 0.006 0.000 0.199 210 Q C 0.500 176.575 176.000 0.125 0.000 0.945 210 Q CA 0.902 56.697 55.803 -0.015 0.000 0.861 210 Q CB 0.489 29.168 28.738 -0.099 0.000 0.953 210 Q HN 0.827 nan 8.270 nan 0.000 0.490 211 G N -1.231 107.700 108.800 0.219 0.000 2.645 211 G HA2 0.573 4.537 3.960 0.006 0.000 0.292 211 G HA3 0.573 4.537 3.960 0.006 0.000 0.292 211 G C -1.910 173.148 174.900 0.263 0.000 1.415 211 G CA -0.813 44.505 45.100 0.363 0.000 0.785 211 G HN 0.080 nan 8.290 nan 0.000 0.483 212 L N 0.190 121.584 121.223 0.285 0.000 2.381 212 L HA 0.485 4.829 4.340 0.006 0.000 0.268 212 L C 0.051 177.064 176.870 0.240 0.000 0.997 212 L CA -1.203 53.772 54.840 0.224 0.000 0.818 212 L CB 2.396 44.533 42.059 0.129 0.000 1.310 212 L HN 0.280 nan 8.230 nan 0.000 0.416 213 V N 1.957 121.995 119.914 0.207 0.000 2.434 213 V HA -0.044 4.080 4.120 0.006 0.000 0.281 213 V C 0.845 176.927 176.094 -0.021 0.000 1.005 213 V CA 0.778 63.074 62.300 -0.008 0.000 1.089 213 V CB 0.717 32.578 31.823 0.063 0.000 0.978 213 V HN 0.974 nan 8.190 nan 0.000 0.474 214 S N 4.677 120.292 115.700 -0.141 0.000 2.783 214 S HA 0.460 4.934 4.470 0.006 0.000 0.205 214 S C 0.104 174.821 174.600 0.196 0.000 0.910 214 S CA 0.384 58.646 58.200 0.104 0.000 0.861 214 S CB 0.340 63.565 63.200 0.041 0.000 0.830 214 S HN 0.740 nan 8.310 nan 0.000 0.630 215 F N -1.461 118.384 119.950 -0.175 0.000 2.831 215 F HA 0.810 5.340 4.527 0.005 0.000 0.318 215 F C -0.423 175.278 175.800 -0.165 0.000 1.174 215 F CA -0.319 57.594 58.000 -0.144 0.000 0.918 215 F CB 1.002 39.923 39.000 -0.132 0.000 1.364 215 F HN 0.436 nan 8.300 nan 0.000 0.475 216 G N 0.754 109.703 108.800 0.248 0.000 2.387 216 G HA2 0.403 4.367 3.960 0.006 0.000 0.294 216 G HA3 0.403 4.367 3.960 0.006 0.000 0.294 216 G C -2.176 172.896 174.900 0.287 0.000 1.509 216 G CA -1.327 43.885 45.100 0.188 0.000 0.806 216 G HN 0.767 nan 8.290 nan 0.000 0.546 217 K N -0.484 120.083 120.400 0.278 0.000 2.336 217 K HA 0.545 4.868 4.320 0.006 0.000 0.262 217 K C 0.352 177.010 176.600 0.098 0.000 0.992 217 K CA 0.513 56.895 56.287 0.157 0.000 0.927 217 K CB 0.968 33.516 32.500 0.079 0.000 0.956 217 K HN 0.797 nan 8.250 nan 0.000 0.495 218 A N 2.294 125.155 122.820 0.068 0.000 2.380 218 A HA 0.527 4.851 4.320 0.006 0.000 0.315 218 A C -2.071 175.534 177.584 0.035 0.000 1.101 218 A CA -1.425 50.643 52.037 0.051 0.000 0.771 218 A CB 0.678 19.706 19.000 0.047 0.000 1.287 218 A HN 0.609 nan 8.150 nan 0.000 0.436 219 P HA 0.131 nan 4.420 nan 0.000 0.323 219 P C 1.053 178.377 177.300 0.039 0.000 1.435 219 P CA 0.891 64.011 63.100 0.034 0.000 0.853 219 P CB -0.319 31.398 31.700 0.028 0.000 2.066 220 G N -0.414 108.410 108.800 0.041 0.000 2.453 220 G HA2 -0.275 3.688 3.960 0.006 0.000 0.313 220 G HA3 -0.275 3.688 3.960 0.006 0.000 0.313 220 G C 0.187 175.106 174.900 0.032 0.000 0.948 220 G CA 0.565 45.687 45.100 0.038 0.000 0.846 220 G HN 0.608 nan 8.290 nan 0.000 0.512 221 Q N -0.985 118.834 119.800 0.032 0.000 2.293 221 Q HA 0.471 4.815 4.340 0.006 0.000 0.251 221 Q C 0.544 176.558 176.000 0.023 0.000 0.930 221 Q CA -0.843 54.974 55.803 0.023 0.000 0.893 221 Q CB 1.972 30.721 28.738 0.018 0.000 1.215 221 Q HN 0.113 nan 8.270 nan 0.000 0.425 222 V N 1.981 121.905 119.914 0.017 0.000 2.585 222 V HA 0.128 4.252 4.120 0.006 0.000 0.296 222 V C 1.297 177.398 176.094 0.012 0.000 1.035 222 V CA 1.639 63.949 62.300 0.016 0.000 1.084 222 V CB 0.414 32.244 31.823 0.012 0.000 0.953 222 V HN 1.143 nan 8.190 nan 0.000 0.483 223 G N 3.917 112.727 108.800 0.016 0.000 2.179 223 G HA2 -0.199 3.765 3.960 0.006 0.000 0.260 223 G HA3 -0.199 3.765 3.960 0.006 0.000 0.260 223 G C 0.005 174.909 174.900 0.006 0.000 0.977 223 G CA 0.048 45.154 45.100 0.009 0.000 0.641 223 G HN 1.034 nan 8.290 nan 0.000 0.533 224 V N 2.119 122.045 119.914 0.020 0.000 2.327 224 V HA 0.435 4.558 4.120 0.006 0.000 0.272 224 V C -1.535 174.612 176.094 0.088 0.000 1.019 224 V CA -1.396 60.918 62.300 0.024 0.000 0.814 224 V CB 1.553 33.379 31.823 0.005 0.000 1.040 224 V HN 0.231 nan 8.190 nan 0.000 0.440 225 P HA 0.292 nan 4.420 nan 0.000 0.274 225 P C 0.311 177.699 177.300 0.147 0.000 1.256 225 P CA 0.200 63.386 63.100 0.143 0.000 0.795 225 P CB 1.258 33.048 31.700 0.150 0.000 1.038 226 G N -0.414 108.411 108.800 0.042 0.000 2.451 226 G HA2 0.495 4.459 3.960 0.006 0.000 0.303 226 G HA3 0.495 4.459 3.960 0.006 0.000 0.303 226 G C -0.759 173.882 174.900 -0.431 0.000 1.166 226 G CA -0.560 44.433 45.100 -0.178 0.000 0.884 226 G HN 0.335 nan 8.290 nan 0.000 0.514 227 V N 0.499 119.893 119.914 -0.867 0.000 2.532 227 V HA 0.526 4.650 4.120 0.006 0.000 0.295 227 V C -0.940 174.499 176.094 -1.093 0.000 1.041 227 V CA -0.508 61.159 62.300 -1.054 0.000 0.926 227 V CB 0.956 31.742 31.823 -1.729 0.000 0.992 227 V HN 0.621 nan 8.190 nan 0.000 0.457 228 Y N 0.185 120.061 120.300 -0.707 0.000 2.524 228 Y HA 0.443 4.997 4.550 0.006 0.000 0.347 228 Y C 0.639 176.315 175.900 -0.374 0.000 1.005 228 Y CA -0.863 56.906 58.100 -0.552 0.000 1.025 228 Y CB 1.945 39.932 38.460 -0.788 0.000 1.275 228 Y HN 0.552 nan 8.280 nan 0.000 0.460 229 T N 1.732 116.331 114.554 0.074 0.000 2.888 229 T HA -0.023 4.331 4.350 0.006 0.000 0.301 229 T C 0.209 175.166 174.700 0.428 0.000 1.001 229 T CA -0.158 62.062 62.100 0.201 0.000 1.147 229 T CB -0.084 68.876 68.868 0.153 0.000 0.931 229 T HN 0.389 nan 8.240 nan 0.000 0.541 230 N N 3.423 122.422 118.700 0.499 0.000 2.968 230 N HA 0.142 4.886 4.740 0.006 0.000 0.271 230 N C 1.183 176.905 175.510 0.352 0.000 1.174 230 N CA -0.314 53.044 53.050 0.514 0.000 1.096 230 N CB -0.479 38.229 38.487 0.368 0.000 1.403 230 N HN 0.548 nan 8.380 nan 0.000 0.522 231 L N 0.568 122.005 121.223 0.356 0.000 2.081 231 L HA -0.279 4.065 4.340 0.006 0.000 0.212 231 L C 2.330 179.305 176.870 0.174 0.000 1.080 231 L CA 1.043 56.083 54.840 0.333 0.000 0.754 231 L CB -0.865 41.338 42.059 0.239 0.000 0.893 231 L HN 0.599 nan 8.230 nan 0.000 0.433 232 c N -1.339 117.280 118.600 0.032 0.000 2.402 232 c HA -0.085 4.488 4.570 0.006 0.000 0.301 232 c C 2.226 176.262 174.090 -0.091 0.000 1.455 232 c CA 0.039 56.341 56.329 -0.044 0.000 1.787 232 c CB -1.099 41.342 42.510 -0.115 0.000 1.726 232 c HN 0.380 nan 8.230 nan 0.000 0.565 233 K N 0.031 120.317 120.400 -0.191 0.000 2.361 233 K HA 0.208 4.532 4.320 0.006 0.000 0.194 233 K C 0.354 176.582 176.600 -0.620 0.000 1.032 233 K CA 0.543 56.540 56.287 -0.484 0.000 1.048 233 K CB -0.072 31.969 32.500 -0.766 0.000 0.842 233 K HN 0.636 nan 8.250 nan 0.000 0.526 234 F N 0.847 120.845 119.950 0.081 0.000 2.735 234 F HA 0.075 4.605 4.527 0.006 0.000 0.304 234 F C 1.810 177.735 175.800 0.208 0.000 1.119 234 F CA -0.224 57.877 58.000 0.168 0.000 1.280 234 F CB -0.174 38.932 39.000 0.177 0.000 0.994 234 F HN -0.107 nan 8.300 nan 0.000 0.520 235 T N -2.076 112.611 114.554 0.222 0.000 2.607 235 T HA -0.306 4.047 4.350 0.006 0.000 0.267 235 T C 1.856 176.647 174.700 0.151 0.000 1.049 235 T CA 1.885 64.078 62.100 0.155 0.000 1.162 235 T CB -0.488 68.424 68.868 0.073 0.000 0.863 235 T HN 0.432 nan 8.240 nan 0.000 0.424 236 E N -0.083 120.200 120.200 0.138 0.000 2.086 236 E HA -0.227 4.127 4.350 0.006 0.000 0.200 236 E C 1.949 178.647 176.600 0.163 0.000 1.012 236 E CA 1.648 58.119 56.400 0.119 0.000 0.812 236 E CB -0.447 29.318 29.700 0.109 0.000 0.743 236 E HN 0.744 nan 8.360 nan 0.000 0.453 237 W N 1.100 122.458 121.300 0.097 0.000 2.355 237 W HA -0.128 4.536 4.660 0.006 0.000 0.309 237 W C 1.919 178.444 176.519 0.011 0.000 1.206 237 W CA 1.820 59.213 57.345 0.081 0.000 1.284 237 W CB -0.299 29.284 29.460 0.206 0.000 1.145 237 W HN 0.067 nan 8.180 nan 0.000 0.502 238 I N 0.523 121.229 120.570 0.227 0.000 2.264 238 I HA -0.301 3.873 4.170 0.006 0.000 0.248 238 I C 2.239 178.164 176.117 -0.319 0.000 1.111 238 I CA 1.734 62.974 61.300 -0.100 0.000 1.382 238 I CB -0.650 37.406 38.000 0.093 0.000 1.060 238 I HN 0.038 nan 8.210 nan 0.000 0.418 239 E N 1.410 121.506 120.200 -0.173 0.000 2.008 239 E HA -0.217 4.136 4.350 0.006 0.000 0.191 239 E C 2.088 178.535 176.600 -0.256 0.000 0.986 239 E CA 1.297 57.587 56.400 -0.182 0.000 0.807 239 E CB -0.157 29.500 29.700 -0.072 0.000 0.766 239 E HN 0.187 nan 8.360 nan 0.000 0.450 240 K N -0.699 119.571 120.400 -0.218 0.000 2.228 240 K HA -0.173 4.150 4.320 0.006 0.000 0.205 240 K C 1.700 178.097 176.600 -0.339 0.000 1.045 240 K CA 1.792 57.949 56.287 -0.216 0.000 0.931 240 K CB -0.122 32.291 32.500 -0.145 0.000 0.727 240 K HN 0.128 nan 8.250 nan 0.000 0.458 241 T N -0.348 113.863 114.554 -0.572 0.000 2.781 241 T HA -0.039 4.315 4.350 0.006 0.000 0.252 241 T C 1.755 176.021 174.700 -0.723 0.000 1.039 241 T CA 0.994 62.672 62.100 -0.704 0.000 1.147 241 T CB -0.085 68.084 68.868 -1.167 0.000 0.865 241 T HN -0.038 nan 8.240 nan 0.000 0.423 242 V N 1.552 120.887 119.914 -0.966 0.000 2.332 242 V HA -0.197 3.926 4.120 0.006 0.000 0.248 242 V C 2.459 178.282 176.094 -0.451 0.000 1.055 242 V CA 1.802 63.342 62.300 -1.267 0.000 1.038 242 V CB -0.524 30.634 31.823 -1.108 0.000 0.651 242 V HN 0.344 nan 8.190 nan 0.000 0.450 243 Q N 0.103 119.732 119.800 -0.284 0.000 1.669 243 Q HA 0.241 4.585 4.340 0.006 0.000 0.410 243 Q C 1.279 177.253 176.000 -0.042 0.000 0.936 243 Q CA 1.260 57.006 55.803 -0.095 0.000 0.895 243 Q CB -0.805 27.886 28.738 -0.078 0.000 0.941 243 Q HN 0.580 nan 8.270 nan 0.000 0.409 244 A N 0.000 122.783 122.820 -0.061 0.000 2.254 244 A HA 0.000 4.324 4.320 0.006 0.000 0.244 244 A CA 0.000 52.017 52.037 -0.034 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