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 1eai_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NDGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.108 176.094 0.023 0.000 1.182 16 V CA 0.000 62.305 62.300 0.008 0.000 1.235 16 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 17 V N 2.858 122.791 119.914 0.031 0.000 2.461 17 V HA 0.672 4.792 4.120 0.000 0.000 0.275 17 V C 1.414 177.531 176.094 0.037 0.000 1.047 17 V CA 1.018 63.339 62.300 0.034 0.000 0.955 17 V CB 1.115 32.959 31.823 0.035 0.000 0.988 17 V HN 1.388 nan 8.190 nan 0.000 0.471 18 G N 3.558 112.381 108.800 0.038 0.000 2.176 18 G HA2 -0.128 3.832 3.960 0.000 0.000 0.252 18 G HA3 -0.128 3.832 3.960 0.000 0.000 0.252 18 G C 0.418 175.351 174.900 0.055 0.000 1.024 18 G CA 0.304 45.431 45.100 0.044 0.000 0.755 18 G HN 1.302 nan 8.290 nan 0.000 0.507 19 G N -1.397 107.435 108.800 0.053 0.000 3.135 19 G HA2 0.991 4.951 3.960 0.000 0.000 0.159 19 G HA3 0.991 4.951 3.960 0.000 0.000 0.159 19 G C 0.085 175.024 174.900 0.065 0.000 1.244 19 G CA 0.840 45.981 45.100 0.070 0.000 0.965 19 G HN 1.534 nan 8.290 nan 0.000 0.599 20 T N -2.761 111.836 114.554 0.071 0.000 2.816 20 T HA 0.543 4.893 4.350 0.000 0.000 0.299 20 T C -0.966 173.769 174.700 0.059 0.000 1.230 20 T CA -0.652 61.486 62.100 0.065 0.000 1.007 20 T CB 2.159 71.072 68.868 0.075 0.000 1.289 20 T HN 0.513 nan 8.240 nan 0.000 0.508 21 E N 0.460 120.696 120.200 0.061 0.000 2.366 21 E HA 0.464 4.814 4.350 0.000 0.000 0.266 21 E C 0.321 176.987 176.600 0.110 0.000 1.015 21 E CA -0.575 55.868 56.400 0.072 0.000 0.906 21 E CB 0.589 30.343 29.700 0.089 0.000 0.979 21 E HN 0.845 nan 8.360 nan 0.000 0.443 22 A N 4.383 127.286 122.820 0.138 0.000 2.386 22 A HA 0.035 4.355 4.320 0.000 0.000 0.248 22 A C 0.151 177.849 177.584 0.190 0.000 1.082 22 A CA -0.234 51.919 52.037 0.194 0.000 0.789 22 A CB 0.591 19.758 19.000 0.278 0.000 1.025 22 A HN 0.797 nan 8.150 nan 0.000 0.490 23 Q N 1.023 120.868 119.800 0.075 0.000 2.327 23 Q HA 0.187 4.527 4.340 0.000 0.000 0.254 23 Q C -0.255 175.686 176.000 -0.097 0.000 0.952 23 Q CA -0.483 55.309 55.803 -0.019 0.000 0.884 23 Q CB 0.463 29.163 28.738 -0.064 0.000 1.224 23 Q HN 0.691 nan 8.270 nan 0.000 0.422 24 R N 3.635 123.963 120.500 -0.286 0.000 2.481 24 R HA -0.165 4.175 4.340 0.000 0.000 0.291 24 R C 0.002 176.222 176.300 -0.132 0.000 0.934 24 R CA 0.485 56.325 56.100 -0.433 0.000 1.116 24 R CB -0.303 29.784 30.300 -0.355 0.000 0.895 24 R HN 0.827 nan 8.270 nan 0.000 0.410 25 N N 0.398 119.097 118.700 -0.001 0.000 2.708 25 N HA -0.218 4.522 4.740 0.000 0.000 0.249 25 N C 0.387 175.885 175.510 -0.019 0.000 1.097 25 N CA 1.233 54.333 53.050 0.084 0.000 0.710 25 N CB -0.806 37.806 38.487 0.208 0.000 1.032 25 N HN 0.596 nan 8.380 nan 0.000 0.551 26 S N -1.710 113.927 115.700 -0.106 0.000 2.414 26 S HA 0.013 4.483 4.470 0.000 0.000 0.227 26 S C 0.351 174.551 174.600 -0.667 0.000 1.022 26 S CA 0.528 58.495 58.200 -0.389 0.000 0.958 26 S CB 0.055 63.013 63.200 -0.403 0.000 0.797 26 S HN 0.507 nan 8.310 nan 0.000 0.493 27 W N 2.232 123.453 121.300 -0.133 0.000 1.853 27 W HA 0.390 5.050 4.660 0.000 0.000 0.290 27 W C -2.079 174.413 176.519 -0.044 0.000 0.821 27 W CA -1.791 55.443 57.345 -0.185 0.000 2.222 27 W CB 0.431 29.744 29.460 -0.245 0.000 2.392 27 W HN 0.177 nan 8.180 nan 0.000 0.420 28 P HA -0.199 nan 4.420 nan 0.000 0.229 28 P C 1.328 178.706 177.300 0.131 0.000 1.150 28 P CA 1.632 64.790 63.100 0.098 0.000 0.765 28 P CB 0.049 31.771 31.700 0.036 0.000 0.783 29 S N -2.990 112.809 115.700 0.166 0.000 2.556 29 S HA 0.096 4.566 4.470 0.000 0.000 0.216 29 S C 0.919 175.630 174.600 0.184 0.000 0.970 29 S CA -0.466 57.833 58.200 0.164 0.000 0.912 29 S CB -0.541 62.757 63.200 0.163 0.000 0.790 29 S HN 0.082 nan 8.310 nan 0.000 0.504 30 Q N 1.788 121.722 119.800 0.225 0.000 2.327 30 Q HA 0.559 4.899 4.340 0.000 0.000 0.254 30 Q C -0.530 175.622 176.000 0.255 0.000 0.952 30 Q CA -0.400 55.538 55.803 0.225 0.000 0.884 30 Q CB 0.581 29.447 28.738 0.214 0.000 1.224 30 Q HN 0.577 nan 8.270 nan 0.000 0.422 31 I N -0.808 119.923 120.570 0.268 0.000 2.969 31 I HA 0.626 4.796 4.170 0.000 0.000 0.307 31 I C -0.842 175.465 176.117 0.317 0.000 1.149 31 I CA -0.794 60.648 61.300 0.236 0.000 1.008 31 I CB 2.243 40.314 38.000 0.117 0.000 1.232 31 I HN 0.450 nan 8.210 nan 0.000 0.435 32 S N 3.357 119.145 115.700 0.148 0.000 2.480 32 S HA 0.755 5.225 4.470 0.000 0.000 0.286 32 S C -0.895 173.735 174.600 0.049 0.000 1.180 32 S CA -0.485 57.774 58.200 0.100 0.000 1.075 32 S CB 0.672 63.744 63.200 -0.213 0.000 0.996 32 S HN 0.731 nan 8.310 nan 0.000 0.487 33 L N 5.731 126.971 121.223 0.030 0.000 2.298 33 L HA 0.555 4.895 4.340 0.000 0.000 0.284 33 L C -0.728 176.121 176.870 -0.035 0.000 1.013 33 L CA 0.165 54.996 54.840 -0.015 0.000 0.824 33 L CB 1.285 43.335 42.059 -0.015 0.000 1.221 33 L HN 0.737 nan 8.230 nan 0.000 0.418 34 Q N 3.620 123.447 119.800 0.046 0.000 2.387 34 Q HA 0.363 4.703 4.340 0.000 0.000 0.273 34 Q C -0.917 175.276 176.000 0.321 0.000 1.089 34 Q CA -0.595 55.291 55.803 0.139 0.000 0.824 34 Q CB 2.051 30.881 28.738 0.154 0.000 1.367 34 Q HN 0.739 nan 8.270 nan 0.000 0.443 35 Y N -1.019 119.431 120.300 0.251 0.000 2.808 35 Y HA 0.146 4.696 4.550 0.000 0.000 0.244 35 Y C 1.929 177.878 175.900 0.082 0.000 1.033 35 Y CA 0.428 58.661 58.100 0.222 0.000 1.415 35 Y CB -0.760 37.745 38.460 0.076 0.000 1.420 35 Y HN 0.601 nan 8.280 nan 0.000 0.484 36 S N 1.146 116.767 115.700 -0.132 0.000 2.475 36 S HA -0.238 4.233 4.470 0.000 0.000 0.264 36 S C 0.805 175.309 174.600 -0.160 0.000 1.017 36 S CA 1.119 59.244 58.200 -0.125 0.000 0.985 36 S CB -1.532 61.624 63.200 -0.073 0.000 0.751 36 S HN 0.733 nan 8.310 nan 0.000 0.508 37 S N -1.140 114.431 115.700 -0.216 0.000 2.921 37 S HA 0.760 5.230 4.470 0.000 0.000 0.315 37 S C -1.281 173.043 174.600 -0.460 0.000 1.087 37 S CA -1.300 56.773 58.200 -0.212 0.000 0.877 37 S CB 0.270 63.435 63.200 -0.058 0.000 1.340 37 S HN 0.426 nan 8.310 nan 0.000 0.622 38 W N 0.568 121.789 121.300 -0.133 0.000 2.538 38 W HA 0.733 5.393 4.660 0.000 0.000 0.322 38 W C -0.271 176.112 176.519 -0.226 0.000 1.028 38 W CA -0.505 56.736 57.345 -0.173 0.000 1.228 38 W CB 1.776 31.177 29.460 -0.098 0.000 1.356 38 W HN 0.916 nan 8.180 nan 0.000 0.452 39 A N 2.396 125.078 122.820 -0.230 0.000 2.317 39 A HA 0.431 4.751 4.320 0.000 0.000 0.327 39 A C -1.038 176.465 177.584 -0.134 0.000 1.178 39 A CA -0.707 51.171 52.037 -0.266 0.000 0.817 39 A CB 0.359 19.055 19.000 -0.507 0.000 1.189 39 A HN 0.706 nan 8.150 nan 0.000 0.489 40 H N 1.155 120.189 119.070 -0.059 0.000 2.964 40 H HA 0.332 4.888 4.556 0.000 0.000 0.328 40 H C 0.898 176.291 175.328 0.107 0.000 1.030 40 H CA 1.823 57.870 56.048 -0.000 0.000 1.445 40 H CB 1.066 30.805 29.762 -0.038 0.000 1.449 40 H HN 0.607 nan 8.280 nan 0.000 0.581 41 T N 2.631 116.850 114.554 -0.558 0.000 3.105 41 T HA 0.249 4.599 4.350 0.000 0.000 0.257 41 T C -0.269 174.249 174.700 -0.304 0.000 0.949 41 T CA 0.585 62.553 62.100 -0.220 0.000 0.959 41 T CB 0.089 69.029 68.868 0.120 0.000 1.205 41 T HN 0.603 nan 8.240 nan 0.000 0.496 42 c N 0.051 118.414 118.600 -0.396 0.000 3.323 42 c HA 0.874 5.445 4.570 0.000 0.000 0.324 42 c C 0.718 174.797 174.090 -0.018 0.000 1.428 42 c CA -0.729 55.514 56.329 -0.143 0.000 1.368 42 c CB 1.304 43.760 42.510 -0.089 0.000 1.731 42 c HN 0.608 nan 8.230 nan 0.000 0.455 43 G N -0.724 108.148 108.800 0.121 0.000 2.932 43 G HA2 0.862 4.822 3.960 0.000 0.000 0.283 43 G HA3 0.862 4.822 3.960 0.000 0.000 0.283 43 G C -0.451 174.515 174.900 0.111 0.000 1.336 43 G CA 0.079 45.311 45.100 0.221 0.000 1.056 43 G HN 1.459 nan 8.290 nan 0.000 0.522 44 G N -2.218 106.658 108.800 0.127 0.000 2.428 44 G HA2 0.592 4.552 3.960 0.000 0.000 0.304 44 G HA3 0.592 4.552 3.960 0.000 0.000 0.304 44 G C -1.246 173.705 174.900 0.086 0.000 1.303 44 G CA 0.477 45.620 45.100 0.072 0.000 0.825 44 G HN 1.275 nan 8.290 nan 0.000 0.484 45 T N -1.135 113.460 114.554 0.068 0.000 2.916 45 T HA 0.556 4.906 4.350 0.000 0.000 0.298 45 T C -1.142 173.608 174.700 0.085 0.000 1.031 45 T CA -0.460 61.687 62.100 0.079 0.000 0.993 45 T CB 1.502 70.404 68.868 0.057 0.000 1.045 45 T HN 1.096 nan 8.240 nan 0.000 0.454 46 L N 6.857 128.136 121.223 0.094 0.000 2.369 46 L HA 0.482 4.822 4.340 0.000 0.000 0.279 46 L C 0.978 177.901 176.870 0.090 0.000 1.108 46 L CA 0.107 55.002 54.840 0.093 0.000 0.852 46 L CB 0.006 42.116 42.059 0.086 0.000 1.169 46 L HN 0.786 nan 8.230 nan 0.000 0.452 47 I N 0.866 121.495 120.570 0.099 0.000 4.187 47 I HA 0.413 4.583 4.170 0.000 0.000 0.326 47 I C 0.418 176.579 176.117 0.074 0.000 1.302 47 I CA -0.172 61.172 61.300 0.074 0.000 1.196 47 I CB -0.008 38.020 38.000 0.048 0.000 1.095 47 I HN 0.409 nan 8.210 nan 0.000 0.411 48 R N 1.084 121.656 120.500 0.121 0.000 2.781 48 R HA 0.369 4.709 4.340 0.000 0.000 0.269 48 R C 0.123 176.497 176.300 0.124 0.000 1.025 48 R CA -0.574 55.603 56.100 0.129 0.000 0.914 48 R CB 0.876 31.296 30.300 0.200 0.000 1.236 48 R HN 0.065 nan 8.270 nan 0.000 0.465 49 Q N 0.449 120.307 119.800 0.096 0.000 2.291 49 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 49 Q C 0.567 176.592 176.000 0.042 0.000 0.976 49 Q CA 1.898 57.737 55.803 0.061 0.000 0.875 49 Q CB -0.056 28.707 28.738 0.041 0.000 0.927 49 Q HN 0.616 nan 8.270 nan 0.000 0.450 50 N N -2.177 116.560 118.700 0.063 0.000 2.305 50 N HA 0.140 4.880 4.740 0.000 0.000 0.248 50 N C -1.219 174.186 175.510 -0.174 0.000 1.290 50 N CA -0.470 52.549 53.050 -0.051 0.000 0.873 50 N CB 0.526 38.959 38.487 -0.089 0.000 1.261 50 N HN 0.005 nan 8.380 nan 0.000 0.504 51 W N 0.742 122.032 121.300 -0.017 0.000 2.998 51 W HA 0.638 5.299 4.660 0.000 0.000 0.335 51 W C -1.002 175.510 176.519 -0.011 0.000 1.110 51 W CA -0.768 56.563 57.345 -0.022 0.000 1.230 51 W CB 1.812 31.252 29.460 -0.035 0.000 1.405 51 W HN -0.307 nan 8.180 nan 0.000 0.493 52 V N 4.329 124.391 119.914 0.245 0.000 2.680 52 V HA 0.493 4.613 4.120 0.000 0.000 0.309 52 V C -0.355 175.828 176.094 0.149 0.000 1.052 52 V CA -1.221 61.168 62.300 0.149 0.000 0.908 52 V CB 1.975 33.847 31.823 0.082 0.000 1.001 52 V HN 0.607 nan 8.190 nan 0.000 0.431 53 M N 4.059 123.720 119.600 0.102 0.000 2.238 53 M HA 0.669 5.149 4.480 0.000 0.000 0.350 53 M C -0.447 175.879 176.300 0.042 0.000 1.138 53 M CA 0.454 55.800 55.300 0.078 0.000 1.040 53 M CB 1.612 34.249 32.600 0.062 0.000 1.639 53 M HN 0.812 nan 8.290 nan 0.000 0.451 54 T N 2.441 117.005 114.554 0.018 0.000 2.626 54 T HA 0.794 5.144 4.350 0.000 0.000 0.299 54 T C -1.638 173.002 174.700 -0.099 0.000 1.181 54 T CA -0.335 61.745 62.100 -0.034 0.000 1.053 54 T CB 1.302 70.147 68.868 -0.038 0.000 1.566 54 T HN 0.834 nan 8.240 nan 0.000 0.486 55 A N 0.320 123.028 122.820 -0.187 0.000 2.304 55 A HA 0.754 5.075 4.320 0.000 0.000 0.301 55 A C 1.462 178.808 177.584 -0.396 0.000 1.132 55 A CA 0.282 52.133 52.037 -0.310 0.000 0.819 55 A CB 0.402 19.129 19.000 -0.454 0.000 1.094 55 A HN 1.155 nan 8.150 nan 0.000 0.492 56 A N 0.798 123.299 122.820 -0.531 0.000 1.933 56 A HA -0.172 4.148 4.320 0.000 0.000 0.218 56 A C 1.806 179.051 177.584 -0.566 0.000 1.175 56 A CA 1.887 53.530 52.037 -0.657 0.000 0.628 56 A CB -1.048 17.295 19.000 -1.095 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.444 57 H N -1.896 116.843 119.070 -0.553 0.000 2.521 57 H HA -0.055 4.501 4.556 0.000 0.000 0.286 57 H C 1.752 177.032 175.328 -0.080 0.000 1.034 57 H CA 1.373 57.301 56.048 -0.200 0.000 1.278 57 H CB -0.729 29.006 29.762 -0.045 0.000 1.386 57 H HN 0.411 nan 8.280 nan 0.000 0.567 58 c N 1.479 119.819 118.600 -0.433 0.000 2.456 58 c HA 0.031 4.601 4.570 0.000 0.000 0.279 58 c C 2.189 176.217 174.090 -0.103 0.000 1.427 58 c CA 0.778 56.962 56.329 -0.242 0.000 1.778 58 c CB -0.578 41.776 42.510 -0.259 0.000 1.842 58 c HN 0.689 nan 8.230 nan 0.000 0.531 59 V N -4.010 115.853 119.914 -0.084 0.000 3.111 59 V HA 0.323 4.443 4.120 0.000 0.000 0.343 59 V C 0.665 176.770 176.094 0.018 0.000 1.417 59 V CA 0.310 62.594 62.300 -0.027 0.000 1.142 59 V CB -0.441 31.369 31.823 -0.022 0.000 1.114 59 V HN 0.090 nan 8.190 nan 0.000 0.520 60 D N 1.211 121.642 120.400 0.052 0.000 2.312 60 D HA 0.043 4.683 4.640 0.000 0.000 0.211 60 D C 1.220 177.567 176.300 0.078 0.000 0.964 60 D CA 0.551 54.623 54.000 0.121 0.000 0.877 60 D CB 0.218 41.150 40.800 0.220 0.000 0.924 60 D HN 0.293 nan 8.370 nan 0.000 0.515 61 R N 1.430 121.952 120.500 0.036 0.000 2.615 61 R HA 0.096 4.436 4.340 0.000 0.000 0.270 61 R C 0.444 176.747 176.300 0.005 0.000 1.081 61 R CA -0.119 55.983 56.100 0.004 0.000 1.154 61 R CB 0.504 30.776 30.300 -0.048 0.000 1.063 61 R HN 0.054 nan 8.270 nan 0.000 0.519 62 E N 3.010 123.208 120.200 -0.002 0.000 2.167 62 E HA 0.275 4.625 4.350 0.000 0.000 0.247 62 E C -0.675 175.925 176.600 -0.001 0.000 0.961 62 E CA -0.475 55.929 56.400 0.007 0.000 0.797 62 E CB 0.148 29.854 29.700 0.010 0.000 1.182 62 E HN 0.161 nan 8.360 nan 0.000 0.437 63 L N 0.906 122.136 121.223 0.011 0.000 2.194 63 L HA 0.549 4.889 4.340 0.000 0.000 0.248 63 L C 0.194 177.110 176.870 0.078 0.000 1.071 63 L CA -0.786 54.072 54.840 0.030 0.000 0.901 63 L CB 1.638 43.696 42.059 -0.002 0.000 1.497 63 L HN 0.178 nan 8.230 nan 0.000 0.442 64 T N 0.891 115.520 114.554 0.125 0.000 2.859 64 T HA 0.868 5.219 4.350 0.000 0.000 0.281 64 T C -0.579 174.310 174.700 0.316 0.000 1.005 64 T CA -0.636 61.569 62.100 0.175 0.000 1.025 64 T CB 1.424 70.373 68.868 0.135 0.000 0.977 64 T HN 0.716 nan 8.240 nan 0.000 0.458 65 R N -0.392 120.129 120.500 0.035 0.000 2.780 65 R HA 0.691 5.031 4.340 0.000 0.000 0.280 65 R C -2.451 173.780 176.300 -0.115 0.000 1.016 65 R CA -0.979 55.023 56.100 -0.165 0.000 0.854 65 R CB 0.643 30.631 30.300 -0.520 0.000 1.293 65 R HN 0.377 nan 8.270 nan 0.000 0.483 66 V N 1.414 121.250 119.914 -0.131 0.000 2.588 66 V HA 0.535 4.655 4.120 0.000 0.000 0.304 66 V C -0.810 175.195 176.094 -0.148 0.000 1.042 66 V CA -0.712 61.529 62.300 -0.098 0.000 0.877 66 V CB 2.098 33.882 31.823 -0.065 0.000 0.996 66 V HN 0.553 nan 8.190 nan 0.000 0.425 67 V N 5.457 125.275 119.914 -0.160 0.000 2.417 67 V HA 0.649 4.769 4.120 0.000 0.000 0.291 67 V C -0.134 175.862 176.094 -0.165 0.000 1.024 67 V CA -0.685 61.452 62.300 -0.271 0.000 0.861 67 V CB 1.648 33.263 31.823 -0.347 0.000 0.985 67 V HN 0.709 nan 8.190 nan 0.000 0.436 68 V N 1.095 120.902 119.914 -0.179 0.000 2.769 68 V HA 0.982 5.102 4.120 0.000 0.000 0.312 68 V C 1.036 177.087 176.094 -0.071 0.000 1.058 68 V CA -0.032 62.230 62.300 -0.063 0.000 0.952 68 V CB 0.975 32.777 31.823 -0.035 0.000 1.019 68 V HN 1.458 nan 8.190 nan 0.000 0.445 69 G N 1.138 109.954 108.800 0.028 0.000 2.168 69 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 69 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 69 G C 0.104 175.023 174.900 0.031 0.000 0.997 69 G CA 0.770 45.896 45.100 0.043 0.000 0.708 69 G HN 1.314 nan 8.290 nan 0.000 0.520 70 E N -0.975 119.263 120.200 0.063 0.000 2.392 70 E HA 0.603 4.953 4.350 0.000 0.000 0.259 70 E C 0.894 177.690 176.600 0.326 0.000 1.108 70 E CA 0.045 56.494 56.400 0.081 0.000 0.916 70 E CB 0.586 30.230 29.700 -0.093 0.000 0.989 70 E HN 0.475 nan 8.360 nan 0.000 0.432 71 H N 1.262 120.450 119.070 0.196 0.000 2.039 71 H HA 0.297 4.854 4.556 0.000 0.000 0.141 71 H C -0.599 174.918 175.328 0.316 0.000 1.103 71 H CA -0.118 56.108 56.048 0.297 0.000 1.115 71 H CB 0.243 30.100 29.762 0.158 0.000 0.802 71 H HN 0.397 nan 8.280 nan 0.000 0.282 72 N N 1.922 120.738 118.700 0.194 0.000 2.462 72 N HA 0.111 4.851 4.740 0.000 0.000 0.242 72 N C 0.529 176.035 175.510 -0.006 0.000 1.010 72 N CA 0.005 53.107 53.050 0.087 0.000 0.939 72 N CB 0.943 39.510 38.487 0.133 0.000 1.127 72 N HN 0.440 nan 8.380 nan 0.000 0.509 73 L N 2.598 123.760 121.223 -0.101 0.000 2.353 73 L HA -0.067 4.273 4.340 0.000 0.000 0.220 73 L C 0.920 177.748 176.870 -0.069 0.000 1.133 73 L CA 0.752 55.489 54.840 -0.172 0.000 0.798 73 L CB -0.133 41.749 42.059 -0.294 0.000 0.922 73 L HN 0.397 nan 8.230 nan 0.000 0.445 74 N N -1.083 117.601 118.700 -0.026 0.000 2.254 74 N HA 0.066 4.806 4.740 0.000 0.000 0.190 74 N C -0.342 175.174 175.510 0.010 0.000 1.107 74 N CA 0.237 53.285 53.050 -0.004 0.000 0.869 74 N CB 0.516 39.005 38.487 0.004 0.000 0.983 74 N HN 0.366 nan 8.380 nan 0.000 0.487 75 Q N -0.362 119.449 119.800 0.018 0.000 2.379 75 Q HA 0.275 4.615 4.340 0.000 0.000 0.278 75 Q C -1.389 174.632 176.000 0.034 0.000 1.068 75 Q CA -0.761 55.057 55.803 0.026 0.000 0.816 75 Q CB 2.132 30.888 28.738 0.031 0.000 1.387 75 Q HN 0.040 nan 8.270 nan 0.000 0.413 76 N N 1.036 119.756 118.700 0.035 0.000 2.426 76 N HA 0.113 4.853 4.740 0.000 0.000 0.257 76 N C -0.515 175.009 175.510 0.024 0.000 1.002 76 N CA -0.076 53.002 53.050 0.047 0.000 0.942 76 N CB 0.742 39.262 38.487 0.056 0.000 1.112 76 N HN 0.469 nan 8.380 nan 0.000 0.499 77 D N 2.878 123.284 120.400 0.010 0.000 2.398 77 D HA 0.175 4.815 4.640 0.000 0.000 0.210 77 D C 1.073 177.345 176.300 -0.048 0.000 1.094 77 D CA 0.489 54.481 54.000 -0.013 0.000 0.839 77 D CB 0.647 41.441 40.800 -0.011 0.000 0.963 77 D HN 0.837 nan 8.370 nan 0.000 0.506 78 G N 1.342 110.113 108.800 -0.048 0.000 2.195 78 G HA2 -0.314 3.646 3.960 0.000 0.000 0.224 78 G HA3 -0.314 3.646 3.960 0.000 0.000 0.224 78 G C 1.274 176.076 174.900 -0.165 0.000 0.990 78 G CA 0.787 45.841 45.100 -0.076 0.000 0.639 78 G HN 0.377 nan 8.290 nan 0.000 0.514 79 T N -1.249 113.160 114.554 -0.242 0.000 3.037 79 T HA 0.425 4.775 4.350 0.000 0.000 0.251 79 T C 0.797 175.350 174.700 -0.245 0.000 1.079 79 T CA 1.054 62.903 62.100 -0.418 0.000 1.067 79 T CB 0.464 68.928 68.868 -0.673 0.000 0.948 79 T HN 0.416 nan 8.240 nan 0.000 0.496 80 E N 1.491 121.579 120.200 -0.186 0.000 2.371 80 E HA 0.543 4.893 4.350 0.000 0.000 0.257 80 E C -0.353 176.078 176.600 -0.283 0.000 1.134 80 E CA -0.231 56.005 56.400 -0.273 0.000 0.919 80 E CB 0.488 29.958 29.700 -0.384 0.000 1.025 80 E HN 0.427 nan 8.360 nan 0.000 0.438 81 Q N 0.766 120.305 119.800 -0.436 0.000 2.271 81 Q HA 0.336 4.676 4.340 0.000 0.000 0.268 81 Q C -1.514 174.201 176.000 -0.476 0.000 1.021 81 Q CA -0.655 54.976 55.803 -0.286 0.000 0.802 81 Q CB 1.475 30.138 28.738 -0.126 0.000 1.282 81 Q HN 0.466 nan 8.270 nan 0.000 0.431 82 Y N 0.624 120.855 120.300 -0.115 0.000 2.330 82 Y HA 0.645 5.196 4.550 0.000 0.000 0.336 82 Y C -0.051 175.754 175.900 -0.159 0.000 1.036 82 Y CA -0.862 57.135 58.100 -0.172 0.000 1.125 82 Y CB 1.276 39.596 38.460 -0.233 0.000 1.194 82 Y HN 0.249 nan 8.280 nan 0.000 0.469 83 V N 1.891 121.768 119.914 -0.061 0.000 2.888 83 V HA 0.723 4.843 4.120 0.000 0.000 0.309 83 V C 0.251 176.284 176.094 -0.100 0.000 1.114 83 V CA -1.122 61.135 62.300 -0.072 0.000 0.940 83 V CB 2.197 33.978 31.823 -0.071 0.000 1.021 83 V HN 0.970 nan 8.190 nan 0.000 0.426 84 G N 1.432 110.183 108.800 -0.082 0.000 2.537 84 G HA2 0.514 4.474 3.960 0.000 0.000 0.273 84 G HA3 0.514 4.474 3.960 0.000 0.000 0.273 84 G C -0.659 174.201 174.900 -0.067 0.000 1.189 84 G CA -0.428 44.630 45.100 -0.070 0.000 0.881 84 G HN 0.584 nan 8.290 nan 0.000 0.535 85 V N 1.266 121.153 119.914 -0.045 0.000 2.368 85 V HA 0.136 4.256 4.120 0.000 0.000 0.266 85 V C 1.196 177.256 176.094 -0.057 0.000 1.045 85 V CA -0.111 62.156 62.300 -0.054 0.000 0.899 85 V CB 1.024 32.831 31.823 -0.027 0.000 1.006 85 V HN 0.993 nan 8.190 nan 0.000 0.470 86 Q N 4.960 124.699 119.800 -0.102 0.000 2.204 86 Q HA 0.145 4.485 4.340 0.000 0.000 0.198 86 Q C 0.732 176.675 176.000 -0.096 0.000 0.946 86 Q CA 0.879 56.624 55.803 -0.098 0.000 0.859 86 Q CB 0.562 29.231 28.738 -0.115 0.000 0.946 86 Q HN 0.651 nan 8.270 nan 0.000 0.474 87 K N 0.104 120.423 120.400 -0.135 0.000 2.532 87 K HA 0.481 4.801 4.320 0.000 0.000 0.265 87 K C -1.797 174.760 176.600 -0.071 0.000 0.948 87 K CA -0.623 55.605 56.287 -0.098 0.000 0.842 87 K CB 1.823 34.249 32.500 -0.122 0.000 1.392 87 K HN 0.129 nan 8.250 nan 0.000 0.436 88 I N 3.148 123.716 120.570 -0.004 0.000 2.478 88 I HA 0.270 4.440 4.170 0.000 0.000 0.287 88 I C -0.872 175.299 176.117 0.089 0.000 1.042 88 I CA -1.142 60.182 61.300 0.041 0.000 1.067 88 I CB 2.089 40.112 38.000 0.038 0.000 1.233 88 I HN 0.187 nan 8.210 nan 0.000 0.431 89 V N 6.692 126.692 119.914 0.143 0.000 2.357 89 V HA 0.348 4.468 4.120 0.000 0.000 0.284 89 V C 0.043 176.285 176.094 0.247 0.000 1.018 89 V CA -0.775 61.627 62.300 0.169 0.000 0.841 89 V CB 1.820 33.722 31.823 0.132 0.000 0.991 89 V HN 0.528 nan 8.190 nan 0.000 0.437 90 V N 4.393 124.449 119.914 0.237 0.000 2.539 90 V HA 0.482 4.602 4.120 0.000 0.000 0.292 90 V C 0.363 176.647 176.094 0.316 0.000 1.045 90 V CA -0.485 61.963 62.300 0.247 0.000 0.945 90 V CB 1.400 33.326 31.823 0.172 0.000 0.993 90 V HN 0.949 nan 8.190 nan 0.000 0.464 91 H N 7.672 126.793 119.070 0.085 0.000 3.001 91 H HA 0.177 4.733 4.556 0.000 0.000 0.334 91 H C -1.730 173.550 175.328 -0.079 0.000 1.034 91 H CA -0.430 55.490 56.048 -0.214 0.000 1.420 91 H CB 1.913 31.365 29.762 -0.516 0.000 1.405 91 H HN 0.626 nan 8.280 nan 0.000 0.593 92 P HA -0.140 nan 4.420 nan 0.000 0.222 92 P C 0.526 177.741 177.300 -0.142 0.000 1.147 92 P CA 1.192 64.122 63.100 -0.284 0.000 0.790 92 P CB 0.042 31.458 31.700 -0.473 0.000 0.780 93 Y N -2.292 118.025 120.300 0.029 0.000 2.490 93 Y HA 0.110 4.660 4.550 0.000 0.000 0.281 93 Y C 1.392 177.231 175.900 -0.101 0.000 1.174 93 Y CA -1.576 56.373 58.100 -0.252 0.000 1.295 93 Y CB -1.129 36.714 38.460 -1.029 0.000 1.062 93 Y HN 0.070 nan 8.280 nan 0.000 0.522 94 W N 3.126 124.490 121.300 0.108 0.000 2.257 94 W HA 0.026 4.686 4.660 0.000 0.000 0.337 94 W C -0.461 176.120 176.519 0.104 0.000 1.321 94 W CA 0.438 57.866 57.345 0.138 0.000 1.267 94 W CB 0.538 30.071 29.460 0.121 0.000 1.187 94 W HN 0.047 nan 8.180 nan 0.000 0.565 95 N N 3.822 121.993 118.700 -0.880 0.000 2.504 95 N HA 0.126 4.866 4.740 0.000 0.000 0.280 95 N C 0.574 175.235 175.510 -1.415 0.000 1.052 95 N CA -0.262 52.254 53.050 -0.891 0.000 0.887 95 N CB 1.435 39.674 38.487 -0.414 0.000 1.323 95 N HN 0.365 nan 8.380 nan 0.000 0.509 96 T N 0.533 114.456 114.554 -1.051 0.000 2.822 96 T HA -0.110 4.240 4.350 0.000 0.000 0.270 96 T C 0.580 175.076 174.700 -0.339 0.000 1.064 96 T CA 1.143 62.912 62.100 -0.553 0.000 1.131 96 T CB 0.071 68.863 68.868 -0.127 0.000 0.858 96 T HN 0.493 nan 8.240 nan 0.000 0.483 97 D N 0.508 120.710 120.400 -0.329 0.000 2.349 97 D HA 0.137 4.777 4.640 0.000 0.000 0.215 97 D C 0.721 176.898 176.300 -0.206 0.000 1.016 97 D CA 0.522 54.400 54.000 -0.203 0.000 0.870 97 D CB 0.269 40.978 40.800 -0.152 0.000 0.917 97 D HN 0.397 nan 8.370 nan 0.000 0.524 98 D N -2.062 118.159 120.400 -0.299 0.000 3.455 98 D HA 0.475 5.116 4.640 0.000 0.000 0.320 98 D C -0.138 176.051 176.300 -0.186 0.000 1.401 98 D CA 0.607 54.484 54.000 -0.206 0.000 0.982 98 D CB 0.644 41.352 40.800 -0.153 0.000 1.397 98 D HN -0.149 nan 8.370 nan 0.000 0.607 99 A N -1.319 121.509 122.820 0.013 0.000 3.612 99 A HA 0.323 4.643 4.320 0.000 0.000 0.226 99 A C 1.525 179.132 177.584 0.038 0.000 0.966 99 A CA 1.390 53.457 52.037 0.050 0.000 1.801 99 A CB -2.275 16.771 19.000 0.077 0.000 0.830 99 A HN 2.022 nan 8.150 nan 0.000 0.752 100 G N -2.626 106.220 108.800 0.077 0.000 2.548 100 G HA2 0.251 4.212 3.960 0.000 0.000 0.208 100 G HA3 0.251 4.212 3.960 0.000 0.000 0.208 100 G C 0.367 175.302 174.900 0.059 0.000 1.308 100 G CA 0.635 45.694 45.100 -0.069 0.000 0.924 100 G HN 1.918 nan 8.290 nan 0.000 0.540 101 Y N -2.021 118.336 120.300 0.096 0.000 4.604 101 Y HA -0.188 4.362 4.550 0.000 0.000 0.230 101 Y C 0.930 176.750 175.900 -0.133 0.000 1.066 101 Y CA 0.895 58.931 58.100 -0.106 0.000 1.990 101 Y CB -1.868 36.540 38.460 -0.088 0.000 1.619 101 Y HN 0.703 nan 8.280 nan 0.000 0.649 102 D N 1.797 122.168 120.400 -0.048 0.000 2.597 102 D HA 0.341 4.981 4.640 0.000 0.000 0.228 102 D C 0.052 176.145 176.300 -0.346 0.000 1.120 102 D CA 0.634 54.461 54.000 -0.289 0.000 1.083 102 D CB -0.447 40.279 40.800 -0.123 0.000 1.116 102 D HN 0.520 nan 8.370 nan 0.000 0.487 103 I N 0.345 120.690 120.570 -0.375 0.000 2.827 103 I HA 0.645 4.815 4.170 0.000 0.000 0.298 103 I C -1.760 174.299 176.117 -0.097 0.000 1.235 103 I CA -0.649 60.486 61.300 -0.275 0.000 1.021 103 I CB 1.831 39.580 38.000 -0.420 0.000 1.259 103 I HN 0.165 nan 8.210 nan 0.000 0.427 104 A N 6.876 129.708 122.820 0.020 0.000 2.606 104 A HA 0.859 5.179 4.320 0.000 0.000 0.293 104 A C -2.129 175.557 177.584 0.169 0.000 1.082 104 A CA -0.560 51.562 52.037 0.140 0.000 0.685 104 A CB 1.810 20.832 19.000 0.038 0.000 1.284 104 A HN 0.599 nan 8.150 nan 0.000 0.408 105 L N 0.934 122.281 121.223 0.205 0.000 2.401 105 L HA 0.670 5.010 4.340 0.000 0.000 0.266 105 L C -1.130 175.897 176.870 0.261 0.000 0.991 105 L CA -0.520 54.462 54.840 0.237 0.000 0.818 105 L CB 1.917 44.095 42.059 0.199 0.000 1.321 105 L HN 0.596 nan 8.230 nan 0.000 0.413 106 L N 2.575 123.942 121.223 0.239 0.000 2.381 106 L HA 0.610 4.950 4.340 0.000 0.000 0.274 106 L C -0.446 176.295 176.870 -0.215 0.000 0.988 106 L CA -0.576 54.284 54.840 0.034 0.000 0.824 106 L CB 2.250 44.312 42.059 0.004 0.000 1.263 106 L HN 0.598 nan 8.230 nan 0.000 0.410 107 R N 3.172 123.332 120.500 -0.567 0.000 2.294 107 R HA 0.604 4.944 4.340 0.000 0.000 0.319 107 R C -0.796 175.217 176.300 -0.479 0.000 0.984 107 R CA -0.575 54.947 56.100 -0.964 0.000 0.861 107 R CB 1.059 30.578 30.300 -1.303 0.000 1.104 107 R HN 0.602 nan 8.270 nan 0.000 0.451 108 L N 3.106 124.085 121.223 -0.406 0.000 2.418 108 L HA 0.262 4.602 4.340 0.000 0.000 0.265 108 L C 1.340 178.094 176.870 -0.194 0.000 1.143 108 L CA -0.262 54.439 54.840 -0.231 0.000 0.809 108 L CB 1.292 43.250 42.059 -0.169 0.000 1.124 108 L HN 0.820 nan 8.230 nan 0.000 0.456 109 A N 1.723 124.465 122.820 -0.129 0.000 2.206 109 A HA 0.005 4.325 4.320 0.000 0.000 0.211 109 A C 0.613 178.150 177.584 -0.077 0.000 1.158 109 A CA 0.838 52.817 52.037 -0.095 0.000 0.761 109 A CB -0.047 18.913 19.000 -0.066 0.000 0.801 109 A HN 0.763 nan 8.150 nan 0.000 0.473 110 Q N -1.662 118.091 119.800 -0.078 0.000 2.472 110 Q HA 0.496 4.836 4.340 0.000 0.000 0.281 110 Q C -1.373 174.596 176.000 -0.052 0.000 0.997 110 Q CA -0.336 55.434 55.803 -0.054 0.000 0.828 110 Q CB 1.638 30.352 28.738 -0.040 0.000 1.443 110 Q HN 0.102 nan 8.270 nan 0.000 0.390 111 S N 1.088 116.768 115.700 -0.033 0.000 2.499 111 S HA 0.480 4.950 4.470 0.000 0.000 0.279 111 S C -0.439 174.155 174.600 -0.011 0.000 1.219 111 S CA -0.635 57.554 58.200 -0.019 0.000 1.062 111 S CB 1.039 64.236 63.200 -0.004 0.000 0.978 111 S HN 0.459 nan 8.310 nan 0.000 0.489 112 V N 2.996 122.906 119.914 -0.006 0.000 3.133 112 V HA 0.198 4.318 4.120 0.000 0.000 0.305 112 V C 0.770 176.870 176.094 0.009 0.000 1.084 112 V CA -0.279 62.019 62.300 -0.003 0.000 1.089 112 V CB 1.301 33.121 31.823 -0.004 0.000 1.073 112 V HN 0.838 nan 8.190 nan 0.000 0.477 113 T N 4.922 119.483 114.554 0.012 0.000 2.728 113 T HA 0.480 4.830 4.350 0.000 0.000 0.296 113 T C -0.128 174.589 174.700 0.029 0.000 0.940 113 T CA -0.164 61.948 62.100 0.020 0.000 1.013 113 T CB 0.115 68.996 68.868 0.022 0.000 0.912 113 T HN 0.322 nan 8.240 nan 0.000 0.484 114 L N 5.322 126.561 121.223 0.025 0.000 2.417 114 L HA 0.530 4.870 4.340 0.000 0.000 0.268 114 L C 1.028 177.909 176.870 0.019 0.000 1.158 114 L CA -0.361 54.494 54.840 0.025 0.000 0.819 114 L CB 0.277 42.347 42.059 0.018 0.000 1.112 114 L HN 0.815 nan 8.230 nan 0.000 0.458 115 N N -1.063 117.644 118.700 0.011 0.000 3.441 115 N HA 0.049 4.789 4.740 0.000 0.000 0.313 115 N C 0.143 175.591 175.510 -0.103 0.000 1.526 115 N CA -0.177 52.857 53.050 -0.026 0.000 0.871 115 N CB 0.770 39.275 38.487 0.029 0.000 1.779 115 N HN 0.395 nan 8.380 nan 0.000 0.529 116 S N -0.743 114.797 115.700 -0.268 0.000 2.423 116 S HA -0.100 4.370 4.470 0.000 0.000 0.231 116 S C 1.135 175.485 174.600 -0.417 0.000 1.014 116 S CA 0.945 58.903 58.200 -0.404 0.000 0.965 116 S CB -0.871 61.969 63.200 -0.599 0.000 0.785 116 S HN 0.571 nan 8.310 nan 0.000 0.495 117 Y N 0.831 121.120 120.300 -0.019 0.000 2.478 117 Y HA 0.514 5.064 4.550 0.000 0.000 0.261 117 Y C 0.462 176.363 175.900 0.001 0.000 1.127 117 Y CA -0.563 57.529 58.100 -0.013 0.000 1.288 117 Y CB 0.262 38.716 38.460 -0.009 0.000 1.084 117 Y HN 0.056 nan 8.280 nan 0.000 0.530 118 V N 1.649 121.642 119.914 0.132 0.000 2.483 118 V HA 0.436 4.556 4.120 0.000 0.000 0.297 118 V C -0.720 175.404 176.094 0.050 0.000 1.027 118 V CA -0.891 61.465 62.300 0.092 0.000 0.855 118 V CB 1.596 33.473 31.823 0.090 0.000 0.995 118 V HN 0.123 nan 8.190 nan 0.000 0.424 119 Q N 3.384 123.215 119.800 0.051 0.000 2.462 119 Q HA 0.633 4.973 4.340 0.000 0.000 0.285 119 Q C -1.349 174.686 176.000 0.058 0.000 1.035 119 Q CA -0.888 54.939 55.803 0.040 0.000 0.799 119 Q CB 3.088 31.837 28.738 0.018 0.000 1.452 119 Q HN 0.583 nan 8.270 nan 0.000 0.404 120 L N 0.770 122.024 121.223 0.053 0.000 2.417 120 L HA 0.515 4.856 4.340 0.000 0.000 0.268 120 L C 0.762 177.677 176.870 0.075 0.000 1.158 120 L CA -0.430 54.448 54.840 0.062 0.000 0.819 120 L CB 0.280 42.370 42.059 0.052 0.000 1.112 120 L HN 0.721 nan 8.230 nan 0.000 0.458 121 G N 1.275 110.126 108.800 0.085 0.000 2.420 121 G HA2 0.478 4.439 3.960 0.000 0.000 0.284 121 G HA3 0.478 4.439 3.960 0.000 0.000 0.284 121 G C -0.549 174.397 174.900 0.077 0.000 1.177 121 G CA -0.417 44.743 45.100 0.101 0.000 0.841 121 G HN 0.321 nan 8.290 nan 0.000 0.527 122 V N 2.699 122.667 119.914 0.089 0.000 2.432 122 V HA 0.322 4.442 4.120 0.000 0.000 0.275 122 V C 0.475 176.589 176.094 0.033 0.000 1.043 122 V CA -0.503 61.836 62.300 0.064 0.000 0.925 122 V CB 0.967 32.840 31.823 0.083 0.000 0.985 122 V HN 0.481 nan 8.190 nan 0.000 0.466 123 L N 6.280 127.503 121.223 0.001 0.000 2.375 123 L HA 0.542 4.883 4.340 0.000 0.000 0.268 123 L C -1.975 174.845 176.870 -0.083 0.000 1.058 123 L CA -1.736 53.078 54.840 -0.044 0.000 0.803 123 L CB 1.481 43.523 42.059 -0.028 0.000 1.212 123 L HN 0.442 nan 8.230 nan 0.000 0.451 124 P HA 0.213 nan 4.420 nan 0.000 0.274 124 P C -0.589 176.663 177.300 -0.079 0.000 1.231 124 P CA -0.566 62.415 63.100 -0.198 0.000 0.790 124 P CB 0.676 32.126 31.700 -0.418 0.000 0.951 125 R N 0.807 121.286 120.500 -0.034 0.000 2.698 125 R HA 0.241 4.581 4.340 0.000 0.000 0.266 125 R C 0.376 176.670 176.300 -0.009 0.000 1.026 125 R CA -0.088 56.006 56.100 -0.011 0.000 1.102 125 R CB 0.164 30.467 30.300 0.005 0.000 0.978 125 R HN 0.602 nan 8.270 nan 0.000 0.436 126 A N 1.673 124.491 122.820 -0.003 0.000 2.548 126 A HA 0.316 4.636 4.320 0.000 0.000 0.247 126 A C 1.248 178.829 177.584 -0.004 0.000 1.067 126 A CA 0.839 52.875 52.037 -0.002 0.000 0.757 126 A CB -0.228 18.773 19.000 0.002 0.000 0.996 126 A HN 0.957 nan 8.150 nan 0.000 0.504 127 G N 2.180 110.974 108.800 -0.011 0.000 2.194 127 G HA2 -0.211 3.750 3.960 0.000 0.000 0.236 127 G HA3 -0.211 3.750 3.960 0.000 0.000 0.236 127 G C 0.464 175.366 174.900 0.002 0.000 0.987 127 G CA 0.344 45.436 45.100 -0.014 0.000 0.635 127 G HN 1.231 nan 8.290 nan 0.000 0.520 128 T N 1.464 116.032 114.554 0.024 0.000 2.930 128 T HA 0.518 4.868 4.350 0.000 0.000 0.306 128 T C 0.427 175.168 174.700 0.068 0.000 1.045 128 T CA 0.503 62.636 62.100 0.056 0.000 1.134 128 T CB 1.352 70.280 68.868 0.099 0.000 0.961 128 T HN 0.341 nan 8.240 nan 0.000 0.545 129 I N 3.539 124.137 120.570 0.047 0.000 2.478 129 I HA 0.226 4.396 4.170 0.000 0.000 0.287 129 I C -0.739 175.381 176.117 0.006 0.000 1.042 129 I CA -1.046 60.270 61.300 0.027 0.000 1.067 129 I CB 1.784 39.788 38.000 0.007 0.000 1.233 129 I HN 0.275 nan 8.210 nan 0.000 0.431 130 L N 4.791 125.998 121.223 -0.028 0.000 2.436 130 L HA 0.433 4.773 4.340 0.000 0.000 0.265 130 L C 0.764 177.605 176.870 -0.049 0.000 1.168 130 L CA 0.251 55.045 54.840 -0.077 0.000 0.815 130 L CB 0.965 42.923 42.059 -0.168 0.000 1.109 130 L HN 0.666 nan 8.230 nan 0.000 0.462 131 A N 2.422 125.213 122.820 -0.049 0.000 2.272 131 A HA 0.310 4.631 4.320 0.000 0.000 0.275 131 A C 0.278 177.841 177.584 -0.035 0.000 1.096 131 A CA -0.472 51.546 52.037 -0.031 0.000 0.822 131 A CB -0.118 18.868 19.000 -0.022 0.000 1.088 131 A HN 0.768 nan 8.150 nan 0.000 0.495 132 N N 0.193 118.879 118.700 -0.023 0.000 2.356 132 N HA -0.097 4.643 4.740 0.000 0.000 0.252 132 N C 0.530 176.026 175.510 -0.022 0.000 1.241 132 N CA 1.768 54.805 53.050 -0.022 0.000 0.861 132 N CB -0.369 38.106 38.487 -0.019 0.000 1.075 132 N HN 0.792 nan 8.380 nan 0.000 0.461 133 N N 0.031 118.718 118.700 -0.023 0.000 2.741 133 N HA -0.239 4.501 4.740 0.000 0.000 0.250 133 N C -1.167 174.326 175.510 -0.029 0.000 1.115 133 N CA 0.622 53.662 53.050 -0.017 0.000 0.724 133 N CB -0.702 37.788 38.487 0.005 0.000 1.090 133 N HN 0.437 nan 8.380 nan 0.000 0.558 134 S N 0.698 116.361 115.700 -0.062 0.000 2.593 134 S HA 0.292 4.762 4.470 0.000 0.000 0.269 134 S C -2.288 172.248 174.600 -0.107 0.000 1.334 134 S CA -0.603 57.552 58.200 -0.075 0.000 1.015 134 S CB 0.985 64.117 63.200 -0.113 0.000 0.912 134 S HN 0.147 nan 8.310 nan 0.000 0.541 135 P HA 0.474 nan 4.420 nan 0.000 0.293 135 P C -1.086 176.122 177.300 -0.153 0.000 1.300 135 P CA -0.330 62.714 63.100 -0.095 0.000 0.792 135 P CB 0.198 31.992 31.700 0.155 0.000 0.925 136 c N 3.109 121.455 118.600 -0.423 0.000 3.285 136 c HA 0.635 5.205 4.570 0.000 0.000 0.320 136 c C -0.941 172.855 174.090 -0.489 0.000 1.411 136 c CA -0.458 55.720 56.329 -0.252 0.000 1.429 136 c CB 1.408 43.768 42.510 -0.250 0.000 1.812 136 c HN 0.492 nan 8.230 nan 0.000 0.454 137 Y N 0.250 120.487 120.300 -0.105 0.000 2.512 137 Y HA 0.692 5.242 4.550 0.000 0.000 0.348 137 Y C -0.227 175.549 175.900 -0.206 0.000 0.990 137 Y CA -0.665 57.348 58.100 -0.145 0.000 1.033 137 Y CB 1.457 39.813 38.460 -0.174 0.000 1.259 137 Y HN 0.612 nan 8.280 nan 0.000 0.461 138 I N 3.312 123.867 120.570 -0.025 0.000 2.378 138 I HA 0.480 4.650 4.170 0.000 0.000 0.291 138 I C -0.598 175.439 176.117 -0.134 0.000 0.992 138 I CA -0.307 60.958 61.300 -0.060 0.000 1.154 138 I CB 1.016 39.042 38.000 0.043 0.000 1.315 138 I HN 0.788 nan 8.210 nan 0.000 0.448 139 T N 2.934 117.364 114.554 -0.207 0.000 2.888 139 T HA 0.938 5.289 4.350 0.000 0.000 0.284 139 T C -0.211 174.345 174.700 -0.240 0.000 1.017 139 T CA -0.592 61.327 62.100 -0.302 0.000 1.022 139 T CB 1.923 70.499 68.868 -0.485 0.000 1.013 139 T HN 0.936 nan 8.240 nan 0.000 0.465 140 G N 0.152 108.737 108.800 -0.357 0.000 2.356 140 G HA2 0.417 4.377 3.960 0.000 0.000 0.294 140 G HA3 0.417 4.377 3.960 0.000 0.000 0.294 140 G C -0.972 173.649 174.900 -0.465 0.000 1.423 140 G CA -0.837 44.069 45.100 -0.323 0.000 0.806 140 G HN 0.672 nan 8.290 nan 0.000 0.527 141 W N 0.703 121.970 121.300 -0.055 0.000 2.862 141 W HA 0.346 5.006 4.660 0.000 0.000 0.376 141 W C 1.136 177.611 176.519 -0.072 0.000 1.028 141 W CA -0.098 57.148 57.345 -0.165 0.000 1.757 141 W CB 0.935 30.108 29.460 -0.479 0.000 1.128 141 W HN 0.834 nan 8.180 nan 0.000 0.566 142 G N 1.302 110.188 108.800 0.144 0.000 2.631 142 G HA2 0.303 4.263 3.960 0.000 0.000 0.271 142 G HA3 0.303 4.263 3.960 0.000 0.000 0.271 142 G C 0.086 175.044 174.900 0.096 0.000 1.302 142 G CA -0.583 44.601 45.100 0.140 0.000 1.002 142 G HN -0.103 nan 8.290 nan 0.000 0.519 143 L N -0.553 120.724 121.223 0.091 0.000 2.483 143 L HA 0.136 4.476 4.340 0.000 0.000 0.275 143 L C 1.717 178.618 176.870 0.053 0.000 1.220 143 L CA 0.326 55.208 54.840 0.070 0.000 0.833 143 L CB 0.767 42.865 42.059 0.066 0.000 1.102 143 L HN 0.727 nan 8.230 nan 0.000 0.490 144 T N -1.074 113.507 114.554 0.046 0.000 3.176 144 T HA 0.303 4.653 4.350 0.000 0.000 0.263 144 T C 0.197 174.919 174.700 0.036 0.000 1.021 144 T CA -0.554 61.568 62.100 0.037 0.000 0.905 144 T CB -0.027 68.861 68.868 0.033 0.000 1.057 144 T HN 0.814 nan 8.240 nan 0.000 0.558 148 N N -0.136 118.586 118.700 0.036 0.000 2.800 148 N HA -0.155 4.585 4.740 0.000 0.000 0.250 148 N C 0.736 176.266 175.510 0.035 0.000 1.078 148 N CA 1.472 54.542 53.050 0.033 0.000 0.804 148 N CB -1.245 37.258 38.487 0.027 0.000 1.135 148 N HN 0.897 nan 8.380 nan 0.000 0.565 149 G N -0.505 108.319 108.800 0.039 0.000 2.735 149 G HA2 0.438 4.398 3.960 0.000 0.000 0.192 149 G HA3 0.438 4.398 3.960 0.000 0.000 0.192 149 G C -0.039 174.888 174.900 0.045 0.000 1.547 149 G CA 0.330 45.453 45.100 0.039 0.000 1.080 149 G HN 0.169 nan 8.290 nan 0.000 0.569 150 Q N -1.479 118.350 119.800 0.048 0.000 2.421 150 Q HA 0.518 4.858 4.340 0.000 0.000 0.280 150 Q C -0.343 175.694 176.000 0.062 0.000 1.085 150 Q CA -0.600 55.235 55.803 0.053 0.000 0.807 150 Q CB 2.390 31.155 28.738 0.044 0.000 1.405 150 Q HN 0.388 nan 8.270 nan 0.000 0.419 151 L N 1.254 122.521 121.223 0.073 0.000 2.483 151 L HA 0.360 4.700 4.340 0.000 0.000 0.275 151 L C 0.267 177.180 176.870 0.072 0.000 1.220 151 L CA -0.319 54.572 54.840 0.086 0.000 0.833 151 L CB 0.270 42.387 42.059 0.096 0.000 1.102 151 L HN 0.696 nan 8.230 nan 0.000 0.490 152 A N 2.211 125.082 122.820 0.085 0.000 2.322 152 A HA 0.252 4.572 4.320 0.000 0.000 0.269 152 A C 0.521 178.174 177.584 0.115 0.000 1.094 152 A CA -0.309 51.780 52.037 0.086 0.000 0.807 152 A CB 1.140 20.184 19.000 0.072 0.000 1.047 152 A HN 0.807 nan 8.150 nan 0.000 0.487 153 Q N -0.224 119.633 119.800 0.094 0.000 2.200 153 Q HA 0.085 4.425 4.340 0.000 0.000 0.197 153 Q C 0.989 177.063 176.000 0.124 0.000 0.953 153 Q CA 1.724 57.575 55.803 0.079 0.000 0.851 153 Q CB 0.200 28.967 28.738 0.050 0.000 0.938 153 Q HN 0.947 nan 8.270 nan 0.000 0.488 154 T N -2.114 112.490 114.554 0.083 0.000 2.940 154 T HA 0.497 4.847 4.350 0.000 0.000 0.288 154 T C -0.354 174.235 174.700 -0.185 0.000 1.033 154 T CA -0.958 61.103 62.100 -0.065 0.000 1.033 154 T CB 0.947 69.706 68.868 -0.182 0.000 1.079 154 T HN 0.075 nan 8.240 nan 0.000 0.496 155 L N 2.413 123.345 121.223 -0.486 0.000 2.499 155 L HA 0.276 4.616 4.340 0.000 0.000 0.273 155 L C 0.139 176.799 176.870 -0.349 0.000 1.195 155 L CA 0.665 55.066 54.840 -0.733 0.000 0.882 155 L CB 0.101 41.764 42.059 -0.660 0.000 1.133 155 L HN 0.645 nan 8.230 nan 0.000 0.483 156 Q N 4.441 124.030 119.800 -0.351 0.000 2.297 156 Q HA 0.491 4.831 4.340 0.000 0.000 0.268 156 Q C -1.063 174.851 176.000 -0.142 0.000 1.045 156 Q CA -0.592 55.117 55.803 -0.157 0.000 0.861 156 Q CB 2.097 30.770 28.738 -0.108 0.000 1.344 156 Q HN 0.736 nan 8.270 nan 0.000 0.452 157 Q N -0.919 118.858 119.800 -0.038 0.000 2.456 157 Q HA 0.889 5.229 4.340 0.000 0.000 0.284 157 Q C -1.783 174.273 176.000 0.093 0.000 1.061 157 Q CA -1.149 54.646 55.803 -0.013 0.000 0.799 157 Q CB 2.250 31.000 28.738 0.020 0.000 1.445 157 Q HN 0.544 nan 8.270 nan 0.000 0.411 158 A N 1.291 124.193 122.820 0.136 0.000 2.520 158 A HA 0.509 4.829 4.320 0.000 0.000 0.298 158 A C -2.085 175.600 177.584 0.169 0.000 1.051 158 A CA -0.645 51.492 52.037 0.167 0.000 0.690 158 A CB 1.282 20.333 19.000 0.085 0.000 1.281 158 A HN 0.696 nan 8.150 nan 0.000 0.402 159 Y N 1.492 121.789 120.300 -0.005 0.000 2.442 159 Y HA 0.506 5.056 4.550 0.000 0.000 0.330 159 Y C -0.668 175.119 175.900 -0.187 0.000 1.129 159 Y CA 0.014 57.923 58.100 -0.318 0.000 1.365 159 Y CB 0.804 39.129 38.460 -0.224 0.000 1.233 159 Y HN 0.552 nan 8.280 nan 0.000 0.529 160 L N 9.706 130.440 121.223 -0.815 0.000 2.549 160 L HA 0.407 4.747 4.340 0.000 0.000 0.260 160 L C -2.603 173.952 176.870 -0.525 0.000 1.109 160 L CA -1.653 52.910 54.840 -0.461 0.000 0.900 160 L CB 1.320 43.240 42.059 -0.233 0.000 1.119 160 L HN 0.490 nan 8.230 nan 0.000 0.471 161 P HA 0.218 nan 4.420 nan 0.000 0.274 161 P C -0.124 177.082 177.300 -0.157 0.000 1.237 161 P CA -0.115 62.788 63.100 -0.328 0.000 0.793 161 P CB 0.636 32.234 31.700 -0.170 0.000 0.977 162 T N 0.736 115.211 114.554 -0.132 0.000 2.932 162 T HA 0.188 4.539 4.350 0.000 0.000 0.312 162 T C 0.008 174.694 174.700 -0.023 0.000 1.071 162 T CA 0.323 62.377 62.100 -0.077 0.000 1.128 162 T CB -0.064 68.747 68.868 -0.094 0.000 0.984 162 T HN 0.119 nan 8.240 nan 0.000 0.549 163 V N 4.982 124.900 119.914 0.007 0.000 2.419 163 V HA 0.228 4.348 4.120 0.000 0.000 0.287 163 V C 0.032 176.130 176.094 0.007 0.000 1.017 163 V CA -1.264 61.046 62.300 0.016 0.000 0.844 163 V CB 1.528 33.395 31.823 0.074 0.000 1.011 163 V HN 1.016 nan 8.190 nan 0.000 0.429 164 D N 2.962 123.352 120.400 -0.017 0.000 2.364 164 D HA -0.137 4.504 4.640 0.000 0.000 0.236 164 D C 1.065 177.377 176.300 0.020 0.000 1.221 164 D CA 0.022 54.027 54.000 0.008 0.000 0.891 164 D CB 0.749 41.551 40.800 0.004 0.000 1.190 164 D HN 0.454 nan 8.370 nan 0.000 0.449 165 Y N 1.018 121.298 120.300 -0.034 0.000 2.128 165 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 165 Y C 2.502 178.382 175.900 -0.033 0.000 1.154 165 Y CA 2.669 60.754 58.100 -0.024 0.000 1.149 165 Y CB -0.753 37.697 38.460 -0.017 0.000 0.976 165 Y HN 0.496 nan 8.280 nan 0.000 0.505 166 A N 0.471 123.181 122.820 -0.183 0.000 1.908 166 A HA -0.192 4.129 4.320 0.000 0.000 0.218 166 A C 2.331 179.747 177.584 -0.280 0.000 1.181 166 A CA 2.202 54.083 52.037 -0.260 0.000 0.627 166 A CB -1.107 17.821 19.000 -0.120 0.000 0.818 166 A HN 0.587 nan 8.150 nan 0.000 0.445 167 I N -1.476 118.935 120.570 -0.264 0.000 2.333 167 I HA -0.211 3.959 4.170 0.000 0.000 0.246 167 I C 2.652 178.480 176.117 -0.483 0.000 1.106 167 I CA 0.880 61.945 61.300 -0.391 0.000 1.411 167 I CB -0.613 37.132 38.000 -0.425 0.000 1.082 167 I HN 0.497 nan 8.210 nan 0.000 0.420 168 c N 1.331 119.756 118.600 -0.292 0.000 2.413 168 c HA -0.125 4.445 4.570 0.000 0.000 0.276 168 c C 2.555 176.663 174.090 0.029 0.000 1.248 168 c CA 1.519 57.811 56.329 -0.062 0.000 1.742 168 c CB -0.995 41.573 42.510 0.096 0.000 2.017 168 c HN 0.594 nan 8.230 nan 0.000 0.481 169 S N 0.653 116.248 115.700 -0.175 0.000 3.697 169 S HA 0.184 4.654 4.470 0.000 0.000 0.207 169 S C 0.938 175.482 174.600 -0.093 0.000 1.459 169 S CA 0.683 58.795 58.200 -0.146 0.000 1.122 169 S CB -0.578 62.367 63.200 -0.426 0.000 1.311 169 S HN 0.864 nan 8.310 nan 0.000 0.487 170 S N -0.521 115.259 115.700 0.134 0.000 2.498 170 S HA -0.344 4.126 4.470 0.000 0.000 0.350 170 S C 0.697 175.329 174.600 0.054 0.000 1.250 170 S CA 2.056 60.316 58.200 0.101 0.000 1.150 170 S CB -1.488 61.774 63.200 0.103 0.000 0.711 170 S HN 0.785 nan 8.310 nan 0.000 0.615 171 Y N -1.127 119.136 120.300 -0.061 0.000 2.984 171 Y HA 0.465 5.015 4.550 0.000 0.000 0.193 171 Y C 1.986 177.796 175.900 -0.150 0.000 0.897 171 Y CA -0.429 57.618 58.100 -0.089 0.000 1.183 171 Y CB -0.729 37.741 38.460 0.017 0.000 1.064 171 Y HN 0.199 nan 8.280 nan 0.000 0.462 172 W N -0.096 121.322 121.300 0.196 0.000 3.058 172 W HA 0.380 5.041 4.660 0.000 0.000 0.306 172 W C 1.224 177.798 176.519 0.092 0.000 1.188 172 W CA 0.730 58.153 57.345 0.130 0.000 1.651 172 W CB 0.124 29.676 29.460 0.154 0.000 1.051 172 W HN 0.631 nan 8.180 nan 0.000 0.592 173 G N 1.347 110.311 108.800 0.273 0.000 2.566 173 G HA2 -0.453 3.507 3.960 0.000 0.000 0.280 173 G HA3 -0.453 3.507 3.960 0.000 0.000 0.280 173 G C 1.115 176.118 174.900 0.171 0.000 1.225 173 G CA 1.075 46.275 45.100 0.168 0.000 0.966 173 G HN 0.429 nan 8.290 nan 0.000 0.560 174 S N -1.076 114.706 115.700 0.136 0.000 2.555 174 S HA 0.012 4.483 4.470 0.000 0.000 0.230 174 S C 2.103 176.790 174.600 0.145 0.000 0.978 174 S CA 2.098 60.373 58.200 0.124 0.000 0.934 174 S CB -0.402 62.850 63.200 0.087 0.000 0.766 174 S HN 1.006 nan 8.310 nan 0.000 0.533 175 T N 2.205 116.878 114.554 0.197 0.000 2.720 175 T HA -0.000 4.350 4.350 0.000 0.000 0.268 175 T C 0.834 175.618 174.700 0.140 0.000 1.037 175 T CA 1.036 63.242 62.100 0.177 0.000 1.144 175 T CB -0.429 68.621 68.868 0.303 0.000 0.864 175 T HN 0.301 nan 8.240 nan 0.000 0.444 176 V N 2.704 122.721 119.914 0.172 0.000 2.715 176 V HA 0.234 4.354 4.120 0.000 0.000 0.299 176 V C 0.166 176.393 176.094 0.222 0.000 1.054 176 V CA -0.069 62.320 62.300 0.147 0.000 1.077 176 V CB 0.953 32.850 31.823 0.123 0.000 0.972 176 V HN 0.239 nan 8.190 nan 0.000 0.484 177 K N 2.990 123.478 120.400 0.147 0.000 2.400 177 K HA 0.382 4.702 4.320 0.000 0.000 0.246 177 K C 0.516 177.034 176.600 -0.137 0.000 0.995 177 K CA -0.903 55.413 56.287 0.048 0.000 0.840 177 K CB 0.885 33.364 32.500 -0.035 0.000 1.293 177 K HN 0.427 nan 8.250 nan 0.000 0.445 178 N N 0.134 118.587 118.700 -0.411 0.000 2.519 178 N HA -0.139 4.601 4.740 0.000 0.000 0.186 178 N C 0.681 176.021 175.510 -0.285 0.000 1.062 178 N CA 0.942 53.649 53.050 -0.572 0.000 0.910 178 N CB 0.216 38.346 38.487 -0.596 0.000 0.958 178 N HN 0.537 nan 8.380 nan 0.000 0.445 179 S N -1.113 114.469 115.700 -0.197 0.000 2.575 179 S HA 0.195 4.665 4.470 0.000 0.000 0.215 179 S C 0.499 175.070 174.600 -0.049 0.000 0.966 179 S CA -0.105 58.012 58.200 -0.138 0.000 0.911 179 S CB 0.109 63.201 63.200 -0.179 0.000 0.780 179 S HN 0.115 nan 8.310 nan 0.000 0.514 180 M N 0.968 120.536 119.600 -0.052 0.000 2.762 180 M HA 0.587 5.067 4.480 0.000 0.000 0.306 180 M C -1.161 175.150 176.300 0.019 0.000 1.223 180 M CA -0.842 54.452 55.300 -0.011 0.000 0.896 180 M CB 2.212 34.789 32.600 -0.038 0.000 1.684 180 M HN -0.132 nan 8.290 nan 0.000 0.491 181 V N 0.544 120.493 119.914 0.059 0.000 2.540 181 V HA 0.429 4.549 4.120 0.000 0.000 0.302 181 V C -0.864 175.315 176.094 0.142 0.000 1.035 181 V CA -0.781 61.566 62.300 0.079 0.000 0.873 181 V CB 1.862 33.710 31.823 0.041 0.000 0.992 181 V HN 0.978 nan 8.190 nan 0.000 0.428 182 c N 3.395 122.061 118.600 0.111 0.000 2.365 182 c HA 1.000 5.570 4.570 0.000 0.000 0.349 182 c C 0.449 174.634 174.090 0.159 0.000 1.191 182 c CA -0.516 55.899 56.329 0.144 0.000 2.114 182 c CB 0.865 43.461 42.510 0.143 0.000 2.367 182 c HN 1.078 nan 8.230 nan 0.000 0.530 183 A N 1.364 124.315 122.820 0.219 0.000 2.566 183 A HA 0.868 5.188 4.320 0.000 0.000 0.297 183 A C -0.096 177.560 177.584 0.120 0.000 1.059 183 A CA 0.495 52.604 52.037 0.119 0.000 0.691 183 A CB 0.737 19.759 19.000 0.037 0.000 1.282 183 A HN 2.600 nan 8.150 nan 0.000 0.401 184 G N 0.684 109.514 108.800 0.051 0.000 2.481 184 G HA2 0.467 4.427 3.960 0.000 0.000 0.230 184 G HA3 0.467 4.427 3.960 0.000 0.000 0.230 184 G C 1.356 176.313 174.900 0.095 0.000 1.210 184 G CA 1.435 46.570 45.100 0.058 0.000 0.936 184 G HN 2.925 nan 8.290 nan 0.000 0.583 185 G N -0.703 108.148 108.800 0.085 0.000 2.141 185 G HA2 -0.021 3.939 3.960 0.000 0.000 0.242 185 G HA3 -0.021 3.939 3.960 0.000 0.000 0.242 185 G C 0.833 175.745 174.900 0.020 0.000 0.982 185 G CA 1.403 46.541 45.100 0.063 0.000 0.662 185 G HN 2.210 nan 8.290 nan 0.000 0.527 186 D N 0.111 120.530 120.400 0.031 0.000 2.347 186 D HA 0.324 4.965 4.640 0.000 0.000 0.213 186 D C 1.738 178.039 176.300 0.001 0.000 0.985 186 D CA 0.882 54.893 54.000 0.020 0.000 0.879 186 D CB -0.627 40.196 40.800 0.037 0.000 0.919 186 D HN 1.681 nan 8.370 nan 0.000 0.526 187 G N 0.973 109.772 108.800 -0.002 0.000 2.164 187 G HA2 -0.295 3.666 3.960 0.000 0.000 0.212 187 G HA3 -0.295 3.666 3.960 0.000 0.000 0.212 187 G C -0.019 174.886 174.900 0.007 0.000 1.031 187 G CA -0.217 44.878 45.100 -0.008 0.000 0.730 187 G HN 0.408 nan 8.290 nan 0.000 0.501 188 R N 0.044 120.568 120.500 0.040 0.000 2.492 188 R HA 0.225 4.565 4.340 0.000 0.000 0.272 188 R C 0.897 177.223 176.300 0.044 0.000 0.965 188 R CA 1.701 57.827 56.100 0.044 0.000 1.093 188 R CB 0.041 30.373 30.300 0.054 0.000 0.868 188 R HN 1.342 nan 8.270 nan 0.000 0.425 189 S N -0.552 115.174 115.700 0.044 0.000 2.655 189 S HA 0.253 4.723 4.470 0.000 0.000 0.263 189 S C 0.658 175.282 174.600 0.040 0.000 1.091 189 S CA -0.661 57.567 58.200 0.047 0.000 0.865 189 S CB 0.677 63.904 63.200 0.046 0.000 1.146 189 S HN 0.545 nan 8.310 nan 0.000 0.482 190 G N 0.082 108.897 108.800 0.026 0.000 2.575 190 G HA2 0.257 4.217 3.960 0.000 0.000 0.215 190 G HA3 0.257 4.217 3.960 0.000 0.000 0.215 190 G C 0.672 175.589 174.900 0.027 0.000 1.262 190 G CA 0.794 45.900 45.100 0.009 0.000 0.807 190 G HN 1.948 nan 8.290 nan 0.000 0.567 191 c N -1.636 116.986 118.600 0.036 0.000 0.168 191 c HA -0.089 4.481 4.570 0.000 0.000 0.017 191 c C 0.012 174.146 174.090 0.073 0.000 0.171 191 c CA -0.892 55.469 56.329 0.054 0.000 0.499 191 c CB -1.364 41.178 42.510 0.053 0.000 3.212 191 c HN 0.805 nan 8.230 nan 0.000 1.118 192 Q N 1.578 121.428 119.800 0.083 0.000 2.269 192 Q HA 0.389 4.729 4.340 0.000 0.000 0.300 192 Q C 1.188 177.270 176.000 0.137 0.000 1.070 192 Q CA 1.997 57.863 55.803 0.105 0.000 0.957 192 Q CB 0.060 28.857 28.738 0.099 0.000 1.131 192 Q HN 2.043 nan 8.270 nan 0.000 0.377 193 G N 2.416 111.314 108.800 0.163 0.000 2.179 193 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 193 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 193 G C 0.273 175.344 174.900 0.286 0.000 0.990 193 G CA 0.062 45.307 45.100 0.242 0.000 0.646 193 G HN 0.602 nan 8.290 nan 0.000 0.517 194 D N 0.621 121.128 120.400 0.179 0.000 2.389 194 D HA 0.204 4.844 4.640 0.000 0.000 0.206 194 D C 1.323 177.685 176.300 0.103 0.000 1.055 194 D CA 0.510 54.594 54.000 0.140 0.000 0.856 194 D CB 0.275 41.120 40.800 0.075 0.000 0.957 194 D HN 0.311 nan 8.370 nan 0.000 0.509 195 S N -0.395 115.366 115.700 0.101 0.000 2.561 195 S HA 0.276 4.746 4.470 0.000 0.000 0.294 195 S C 1.489 176.093 174.600 0.006 0.000 1.294 195 S CA 1.089 59.331 58.200 0.070 0.000 1.055 195 S CB 0.842 64.124 63.200 0.136 0.000 0.819 195 S HN 0.498 nan 8.310 nan 0.000 0.503 196 G N 1.252 110.026 108.800 -0.044 0.000 2.231 196 G HA2 0.228 4.188 3.960 0.000 0.000 0.206 196 G HA3 0.228 4.188 3.960 0.000 0.000 0.206 196 G C 0.649 175.547 174.900 -0.003 0.000 0.996 196 G CA 0.078 45.149 45.100 -0.048 0.000 0.645 196 G HN 1.897 nan 8.290 nan 0.000 0.498 197 G N -0.355 108.461 108.800 0.026 0.000 2.760 197 G HA2 0.281 4.241 3.960 0.000 0.000 0.246 197 G HA3 0.281 4.241 3.960 0.000 0.000 0.246 197 G C -2.594 172.308 174.900 0.004 0.000 1.359 197 G CA 0.280 45.404 45.100 0.040 0.000 0.861 197 G HN 1.033 nan 8.290 nan 0.000 0.541 198 P HA 0.650 nan 4.420 nan 0.000 0.285 198 P C -1.097 175.983 177.300 -0.366 0.000 1.280 198 P CA -0.746 62.208 63.100 -0.243 0.000 0.862 198 P CB 1.988 33.394 31.700 -0.491 0.000 1.153 199 L N 2.356 123.324 121.223 -0.425 0.000 2.345 199 L HA 0.357 4.697 4.340 0.000 0.000 0.274 199 L C -0.397 176.256 176.870 -0.362 0.000 0.999 199 L CA -0.465 54.098 54.840 -0.461 0.000 0.849 199 L CB 0.073 41.700 42.059 -0.720 0.000 1.220 199 L HN 0.333 nan 8.230 nan 0.000 0.422 200 H N 4.150 123.149 119.070 -0.119 0.000 2.604 200 H HA 0.386 4.942 4.556 0.000 0.000 0.306 200 H C -0.742 174.719 175.328 0.221 0.000 1.075 200 H CA -0.532 55.547 56.048 0.050 0.000 1.357 200 H CB 1.008 30.729 29.762 -0.068 0.000 1.426 200 H HN 0.533 nan 8.280 nan 0.000 0.470 201 c N 4.287 123.136 118.600 0.416 0.000 2.455 201 c HA 0.219 4.789 4.570 0.000 0.000 0.320 201 c C 0.032 174.292 174.090 0.283 0.000 1.226 201 c CA -0.908 55.577 56.329 0.260 0.000 1.569 201 c CB 1.547 44.006 42.510 -0.085 0.000 2.200 201 c HN 0.612 nan 8.230 nan 0.000 0.491 202 L N 3.320 124.614 121.223 0.119 0.000 2.313 202 L HA 0.546 4.886 4.340 0.000 0.000 0.282 202 L C -0.009 176.836 176.870 -0.043 0.000 1.092 202 L CA 0.367 55.160 54.840 -0.079 0.000 0.831 202 L CB 1.143 43.137 42.059 -0.109 0.000 1.159 202 L HN 0.575 nan 8.230 nan 0.000 0.442 203 V N 5.908 125.805 119.914 -0.027 0.000 2.462 203 V HA 0.426 4.546 4.120 0.000 0.000 0.288 203 V C 0.232 176.322 176.094 -0.007 0.000 1.020 203 V CA -0.472 61.828 62.300 0.001 0.000 0.857 203 V CB 0.653 32.485 31.823 0.014 0.000 1.013 203 V HN 0.969 nan 8.190 nan 0.000 0.431 204 N N 4.744 123.434 118.700 -0.017 0.000 2.776 204 N HA -0.175 4.565 4.740 0.000 0.000 0.249 204 N C 0.957 176.447 175.510 -0.033 0.000 1.111 204 N CA 0.839 53.879 53.050 -0.016 0.000 0.711 204 N CB -1.070 37.415 38.487 -0.003 0.000 1.065 204 N HN 1.752 nan 8.380 nan 0.000 0.556 205 G N -0.695 108.069 108.800 -0.061 0.000 2.148 205 G HA2 -0.343 3.617 3.960 0.000 0.000 0.254 205 G HA3 -0.343 3.617 3.960 0.000 0.000 0.254 205 G C -0.200 174.628 174.900 -0.119 0.000 0.981 205 G CA 0.776 45.823 45.100 -0.088 0.000 0.670 205 G HN 0.513 nan 8.290 nan 0.000 0.528 206 Q N -1.074 118.661 119.800 -0.108 0.000 2.365 206 Q HA 0.666 5.006 4.340 0.000 0.000 0.269 206 Q C -0.773 175.178 176.000 -0.081 0.000 1.061 206 Q CA -0.962 54.797 55.803 -0.074 0.000 0.816 206 Q CB 1.601 30.344 28.738 0.009 0.000 1.325 206 Q HN 0.285 nan 8.270 nan 0.000 0.446 207 Y N 0.447 120.817 120.300 0.116 0.000 2.316 207 Y HA 0.682 5.232 4.550 0.000 0.000 0.324 207 Y C 0.183 176.188 175.900 0.176 0.000 1.267 207 Y CA -0.257 57.950 58.100 0.178 0.000 1.311 207 Y CB 1.507 40.097 38.460 0.217 0.000 1.267 207 Y HN 0.681 nan 8.280 nan 0.000 0.516 208 A N 0.454 123.537 122.820 0.439 0.000 2.612 208 A HA 0.650 4.970 4.320 0.000 0.000 0.293 208 A C -1.899 175.832 177.584 0.245 0.000 1.075 208 A CA -0.781 51.409 52.037 0.256 0.000 0.680 208 A CB 0.803 19.858 19.000 0.091 0.000 1.279 208 A HN 0.399 nan 8.150 nan 0.000 0.411 209 V N 3.097 123.055 119.914 0.073 0.000 2.356 209 V HA 0.213 4.333 4.120 0.000 0.000 0.258 209 V C 0.747 176.793 176.094 -0.081 0.000 1.065 209 V CA 0.021 62.319 62.300 -0.004 0.000 0.935 209 V CB -0.216 31.587 31.823 -0.032 0.000 1.061 209 V HN 0.965 nan 8.190 nan 0.000 0.484 210 H N 3.144 122.172 119.070 -0.070 0.000 2.592 210 H HA 0.307 4.863 4.556 0.000 0.000 0.265 210 H C 1.015 176.285 175.328 -0.098 0.000 0.955 210 H CA 0.746 56.752 56.048 -0.068 0.000 1.175 210 H CB 1.515 31.232 29.762 -0.076 0.000 1.433 210 H HN 0.697 nan 8.280 nan 0.000 0.537 211 G N 0.313 109.075 108.800 -0.063 0.000 2.690 211 G HA2 0.435 4.395 3.960 0.000 0.000 0.293 211 G HA3 0.435 4.395 3.960 0.000 0.000 0.293 211 G C -1.477 173.441 174.900 0.029 0.000 1.399 211 G CA -0.379 44.697 45.100 -0.041 0.000 0.890 211 G HN -0.019 nan 8.290 nan 0.000 0.485 212 V N 1.317 121.317 119.914 0.143 0.000 2.357 212 V HA 0.389 4.509 4.120 0.000 0.000 0.284 212 V C 0.518 176.721 176.094 0.182 0.000 1.018 212 V CA -0.624 61.742 62.300 0.109 0.000 0.841 212 V CB 1.290 33.117 31.823 0.007 0.000 0.991 212 V HN 0.845 nan 8.190 nan 0.000 0.437 213 T N 3.441 118.094 114.554 0.165 0.000 2.946 213 T HA 0.151 4.501 4.350 0.000 0.000 0.311 213 T C 0.942 175.568 174.700 -0.123 0.000 1.063 213 T CA 0.690 62.725 62.100 -0.108 0.000 1.139 213 T CB 1.251 70.081 68.868 -0.064 0.000 0.994 213 T HN 0.823 nan 8.240 nan 0.000 0.547 214 S N 1.358 116.895 115.700 -0.273 0.000 3.597 214 S HA 0.499 4.969 4.470 0.000 0.000 0.206 214 S C -0.419 174.191 174.600 0.015 0.000 0.948 214 S CA -0.466 57.703 58.200 -0.052 0.000 0.863 214 S CB 0.174 63.335 63.200 -0.064 0.000 1.015 214 S HN 0.664 nan 8.310 nan 0.000 0.616 215 F N 0.641 120.462 119.950 -0.215 0.000 2.692 215 F HA 0.816 5.343 4.527 0.000 0.000 0.320 215 F C 0.143 175.863 175.800 -0.133 0.000 1.123 215 F CA -0.512 57.389 58.000 -0.165 0.000 0.961 215 F CB 1.236 40.139 39.000 -0.162 0.000 1.383 215 F HN 0.158 nan 8.300 nan 0.000 0.483 216 V N -1.024 119.082 119.914 0.320 0.000 5.598 216 V HA 0.534 4.654 4.120 0.000 0.000 0.109 216 V C 0.886 177.312 176.094 0.554 0.000 0.868 216 V CA -0.420 62.081 62.300 0.335 0.000 1.370 216 V CB 0.292 32.233 31.823 0.196 0.000 2.450 216 V HN 0.793 nan 8.190 nan 0.000 0.366 217 R N 0.064 120.630 120.500 0.110 0.000 2.308 217 R HA 0.421 4.761 4.340 0.000 0.000 0.202 217 R C 1.779 178.099 176.300 0.032 0.000 0.898 217 R CA 0.339 56.475 56.100 0.061 0.000 1.046 217 R CB -0.068 30.253 30.300 0.036 0.000 1.026 217 R HN 0.490 nan 8.270 nan 0.000 0.512 218 L N 0.088 121.318 121.223 0.012 0.000 2.313 218 L HA 0.157 4.497 4.340 0.000 0.000 0.214 218 L C 1.133 178.006 176.870 0.005 0.000 1.119 218 L CA 0.884 55.720 54.840 -0.006 0.000 0.809 218 L CB -0.128 41.911 42.059 -0.034 0.000 0.933 218 L HN 0.268 nan 8.230 nan 0.000 0.449 219 G N -3.118 105.696 108.800 0.023 0.000 2.320 219 G HA2 0.049 4.009 3.960 0.000 0.000 0.297 219 G HA3 0.049 4.009 3.960 0.000 0.000 0.297 219 G C -0.772 174.156 174.900 0.047 0.000 1.344 219 G CA -0.322 44.796 45.100 0.029 0.000 0.851 219 G HN -0.220 nan 8.290 nan 0.000 0.567 220 c N 0.339 118.965 118.600 0.044 0.000 2.536 220 c HA 0.543 5.113 4.570 0.000 0.000 0.285 220 c C 0.827 174.944 174.090 0.044 0.000 1.371 220 c CA 0.693 57.052 56.329 0.051 0.000 1.675 220 c CB -2.247 40.291 42.510 0.046 0.000 1.689 220 c HN 1.978 nan 8.230 nan 0.000 0.589 221 V N -1.579 118.330 119.914 -0.009 0.000 2.369 221 V HA 0.076 4.196 4.120 0.000 0.000 0.271 221 V C -0.509 175.538 176.094 -0.079 0.000 1.791 221 V CA -0.488 61.783 62.300 -0.049 0.000 0.742 221 V CB -0.817 30.963 31.823 -0.072 0.000 1.293 221 V HN 0.115 nan 8.190 nan 0.000 0.445 222 T N 7.157 121.654 114.554 -0.095 0.000 2.871 222 T HA 0.437 4.787 4.350 0.000 0.000 0.296 222 T C 1.150 175.712 174.700 -0.230 0.000 0.998 222 T CA 1.219 63.242 62.100 -0.128 0.000 1.162 222 T CB 0.053 68.856 68.868 -0.109 0.000 0.947 222 T HN 1.241 nan 8.240 nan 0.000 0.536 223 R N 0.618 120.935 120.500 -0.306 0.000 3.892 223 R HA -0.118 4.222 4.340 0.000 0.000 0.441 223 R C -0.371 175.622 176.300 -0.511 0.000 1.052 223 R CA 0.843 56.584 56.100 -0.598 0.000 1.190 223 R CB -0.701 29.117 30.300 -0.802 0.000 1.808 223 R HN 0.395 nan 8.270 nan 0.000 0.538 224 K N 0.604 120.831 120.400 -0.290 0.000 2.679 224 K HA 0.303 4.623 4.320 0.000 0.000 0.188 224 K C -2.578 174.114 176.600 0.153 0.000 1.055 224 K CA -1.726 54.400 56.287 -0.268 0.000 1.006 224 K CB 1.675 33.960 32.500 -0.359 0.000 1.317 224 K HN -0.022 nan 8.250 nan 0.000 0.584 225 P HA 0.037 nan 4.420 nan 0.000 0.269 225 P C -0.165 177.303 177.300 0.279 0.000 1.215 225 P CA -0.044 63.233 63.100 0.296 0.000 0.780 225 P CB 0.379 32.265 31.700 0.310 0.000 0.898 226 T N 0.986 115.605 114.554 0.109 0.000 2.928 226 T HA 0.173 4.523 4.350 0.000 0.000 0.305 226 T C 0.270 174.755 174.700 -0.359 0.000 1.035 226 T CA -0.023 61.998 62.100 -0.132 0.000 1.145 226 T CB -0.016 68.757 68.868 -0.159 0.000 0.963 226 T HN 0.078 nan 8.240 nan 0.000 0.545 227 V N 4.493 123.945 119.914 -0.771 0.000 2.435 227 V HA 0.574 4.694 4.120 0.000 0.000 0.290 227 V C -0.635 174.872 176.094 -0.978 0.000 1.030 227 V CA -0.685 61.072 62.300 -0.905 0.000 0.881 227 V CB 0.760 31.684 31.823 -1.499 0.000 0.983 227 V HN 0.705 nan 8.190 nan 0.000 0.445 228 F N 0.810 120.566 119.950 -0.324 0.000 2.563 228 F HA 0.501 5.028 4.527 0.000 0.000 0.316 228 F C 0.721 176.435 175.800 -0.142 0.000 1.076 228 F CA -0.833 57.049 58.000 -0.197 0.000 0.921 228 F CB 1.684 40.608 39.000 -0.126 0.000 1.209 228 F HN 0.285 nan 8.300 nan 0.000 0.462 229 T N 1.954 116.549 114.554 0.069 0.000 2.916 229 T HA 0.100 4.450 4.350 0.000 0.000 0.303 229 T C 0.290 175.054 174.700 0.107 0.000 1.025 229 T CA -0.246 61.881 62.100 0.046 0.000 1.142 229 T CB 0.162 69.002 68.868 -0.047 0.000 0.947 229 T HN 0.469 nan 8.240 nan 0.000 0.544 230 R N 3.828 124.409 120.500 0.134 0.000 2.272 230 R HA 0.204 4.545 4.340 0.000 0.000 0.334 230 R C 1.626 178.045 176.300 0.197 0.000 1.117 230 R CA -0.377 55.800 56.100 0.128 0.000 0.966 230 R CB -0.010 30.331 30.300 0.067 0.000 1.049 230 R HN 0.637 nan 8.270 nan 0.000 0.477 231 V N 2.018 122.015 119.914 0.139 0.000 2.317 231 V HA -0.275 3.845 4.120 0.000 0.000 0.251 231 V C 1.922 178.109 176.094 0.155 0.000 1.065 231 V CA 2.330 64.722 62.300 0.153 0.000 1.049 231 V CB -0.722 31.133 31.823 0.052 0.000 0.651 231 V HN 0.838 nan 8.190 nan 0.000 0.450 232 S N 1.324 117.059 115.700 0.058 0.000 2.465 232 S HA 0.017 4.487 4.470 0.000 0.000 0.241 232 S C 1.931 176.524 174.600 -0.011 0.000 1.000 232 S CA 1.377 59.586 58.200 0.016 0.000 0.964 232 S CB -0.742 62.461 63.200 0.004 0.000 0.763 232 S HN 1.310 nan 8.310 nan 0.000 0.512 233 A N -0.239 122.553 122.820 -0.047 0.000 2.123 233 A HA 0.315 4.635 4.320 0.000 0.000 0.214 233 A C 1.055 178.353 177.584 -0.477 0.000 1.152 233 A CA 0.332 52.191 52.037 -0.297 0.000 0.728 233 A CB -0.396 18.319 19.000 -0.474 0.000 0.814 233 A HN 0.670 nan 8.150 nan 0.000 0.464 234 Y N -1.003 119.330 120.300 0.055 0.000 2.706 234 Y HA 0.287 4.838 4.550 0.000 0.000 0.255 234 Y C 1.442 177.449 175.900 0.179 0.000 1.163 234 Y CA -0.924 57.257 58.100 0.135 0.000 1.174 234 Y CB 0.297 38.846 38.460 0.149 0.000 1.200 234 Y HN 0.112 nan 8.280 nan 0.000 0.544 235 I N -0.691 119.993 120.570 0.189 0.000 2.208 235 I HA -0.310 3.860 4.170 0.000 0.000 0.245 235 I C 2.115 178.303 176.117 0.119 0.000 1.097 235 I CA 1.405 62.780 61.300 0.126 0.000 1.363 235 I CB -0.969 37.065 38.000 0.057 0.000 1.051 235 I HN 0.192 nan 8.210 nan 0.000 0.413 236 S N -0.321 115.457 115.700 0.131 0.000 2.356 236 S HA -0.222 4.248 4.470 0.000 0.000 0.223 236 S C 1.683 176.380 174.600 0.163 0.000 1.032 236 S CA 1.257 59.526 58.200 0.115 0.000 1.005 236 S CB -0.423 62.841 63.200 0.106 0.000 0.867 236 S HN 0.566 nan 8.310 nan 0.000 0.449 237 W N 2.429 123.763 121.300 0.056 0.000 2.335 237 W HA -0.132 4.528 4.660 0.000 0.000 0.311 237 W C 1.733 178.248 176.519 -0.007 0.000 1.213 237 W CA 1.201 58.575 57.345 0.049 0.000 1.274 237 W CB -0.675 28.885 29.460 0.167 0.000 1.148 237 W HN 0.225 nan 8.180 nan 0.000 0.498 238 I N 0.827 121.465 120.570 0.115 0.000 2.151 238 I HA -0.431 3.740 4.170 0.000 0.000 0.243 238 I C 2.110 178.048 176.117 -0.297 0.000 1.080 238 I CA 1.848 63.052 61.300 -0.160 0.000 1.339 238 I CB -0.844 37.172 38.000 0.027 0.000 1.039 238 I HN 0.048 nan 8.210 nan 0.000 0.409 239 N N 0.911 119.509 118.700 -0.170 0.000 2.188 239 N HA -0.125 4.615 4.740 0.000 0.000 0.184 239 N C 1.485 176.860 175.510 -0.225 0.000 1.018 239 N CA 1.276 54.213 53.050 -0.188 0.000 0.858 239 N CB -0.633 37.794 38.487 -0.099 0.000 0.989 239 N HN 0.491 nan 8.380 nan 0.000 0.426 240 N N 0.053 118.631 118.700 -0.203 0.000 2.188 240 N HA -0.055 4.685 4.740 0.000 0.000 0.184 240 N C 1.642 176.981 175.510 -0.285 0.000 1.018 240 N CA 0.544 53.480 53.050 -0.191 0.000 0.858 240 N CB 0.180 38.599 38.487 -0.112 0.000 0.989 240 N HN -0.056 nan 8.380 nan 0.000 0.426 241 V N 1.918 121.554 119.914 -0.464 0.000 2.261 241 V HA -0.221 3.899 4.120 0.000 0.000 0.246 241 V C 2.162 177.973 176.094 -0.473 0.000 1.047 241 V CA 1.498 63.479 62.300 -0.532 0.000 1.015 241 V CB -0.419 30.892 31.823 -0.854 0.000 0.642 241 V HN 0.291 nan 8.190 nan 0.000 0.446 242 I N 0.334 120.516 120.570 -0.648 0.000 2.226 242 I HA -0.252 3.918 4.170 0.000 0.000 0.245 242 I C 2.641 178.582 176.117 -0.295 0.000 1.100 242 I CA 1.543 62.428 61.300 -0.692 0.000 1.374 242 I CB -0.594 36.900 38.000 -0.843 0.000 1.057 242 I HN 0.311 nan 8.210 nan 0.000 0.413 243 A N -0.275 122.405 122.820 -0.233 0.000 1.972 243 A HA -0.214 4.107 4.320 0.000 0.000 0.219 243 A C 2.372 179.910 177.584 -0.077 0.000 1.169 243 A CA 1.965 53.928 52.037 -0.123 0.000 0.635 243 A CB -0.608 18.329 19.000 -0.104 0.000 0.810 243 A HN 0.415 nan 8.150 nan 0.000 0.446 244 S N -0.608 115.037 115.700 -0.092 0.000 2.660 244 S HA 0.066 4.536 4.470 0.000 0.000 0.223 244 S C 0.518 175.113 174.600 -0.009 0.000 0.963 244 S CA -0.191 57.979 58.200 -0.051 0.000 0.932 244 S CB -0.537 62.623 63.200 -0.067 0.000 0.775 244 S HN 0.543 nan 8.310 nan 0.000 0.531 245 N N 0.000 118.713 118.700 0.021 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.110 53.050 0.099 0.000 0.885 245 N CB 0.000 38.611 38.487 0.208 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667