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 2v35_1_A 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 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.322 62.300 0.036 0.000 1.235 16 V CB 0.000 31.830 31.823 0.012 0.000 1.184 17 V N 3.175 123.118 119.914 0.049 0.000 2.509 17 V HA 0.694 5.021 4.120 0.345 0.000 0.284 17 V C 1.337 177.462 176.094 0.052 0.000 1.047 17 V CA 0.877 63.206 62.300 0.048 0.000 0.952 17 V CB 1.157 33.008 31.823 0.046 0.000 0.988 17 V HN 1.652 nan 8.190 nan 0.000 0.469 18 G N 3.500 112.331 108.800 0.050 0.000 2.221 18 G HA2 -0.147 4.020 3.960 0.345 0.000 0.265 18 G HA3 -0.147 4.020 3.960 0.345 0.000 0.265 18 G C 0.472 175.415 174.900 0.072 0.000 1.041 18 G CA 0.106 45.240 45.100 0.058 0.000 0.807 18 G HN 1.328 nan 8.290 nan 0.000 0.502 19 G N -1.061 107.778 108.800 0.065 0.000 2.557 19 G HA2 0.853 5.019 3.960 0.345 0.000 0.292 19 G HA3 0.853 5.019 3.960 0.345 0.000 0.292 19 G C 0.281 175.225 174.900 0.074 0.000 1.237 19 G CA 0.553 45.698 45.100 0.075 0.000 0.978 19 G HN 1.352 nan 8.290 nan 0.000 0.498 20 T N -2.549 112.055 114.554 0.083 0.000 2.916 20 T HA 0.532 5.089 4.350 0.345 0.000 0.292 20 T C -0.385 174.349 174.700 0.057 0.000 1.055 20 T CA -0.756 61.387 62.100 0.071 0.000 1.009 20 T CB 2.226 71.146 68.868 0.086 0.000 1.118 20 T HN 0.547 nan 8.240 nan 0.000 0.497 21 E N 0.831 121.064 120.200 0.055 0.000 2.366 21 E HA 0.429 4.985 4.350 0.345 0.000 0.266 21 E C 0.268 176.925 176.600 0.095 0.000 1.015 21 E CA -0.652 55.788 56.400 0.066 0.000 0.906 21 E CB 0.423 30.178 29.700 0.092 0.000 0.979 21 E HN 0.852 nan 8.360 nan 0.000 0.443 22 A N 4.825 127.719 122.820 0.124 0.000 2.462 22 A HA 0.045 4.572 4.320 0.345 0.000 0.243 22 A C 0.099 177.772 177.584 0.147 0.000 1.076 22 A CA -0.186 51.952 52.037 0.168 0.000 0.773 22 A CB 0.367 19.536 19.000 0.282 0.000 1.010 22 A HN 0.766 nan 8.150 nan 0.000 0.493 23 Q N 0.411 120.205 119.800 -0.010 0.000 2.395 23 Q HA 0.054 4.601 4.340 0.345 0.000 0.271 23 Q C 1.162 177.095 176.000 -0.111 0.000 1.026 23 Q CA -0.117 55.631 55.803 -0.092 0.000 0.900 23 Q CB 0.686 29.328 28.738 -0.160 0.000 1.266 23 Q HN 0.802 nan 8.270 nan 0.000 0.430 24 R N 1.782 122.154 120.500 -0.213 0.000 2.139 24 R HA -0.206 4.341 4.340 0.345 0.000 0.243 24 R C 0.726 177.055 176.300 0.048 0.000 1.145 24 R CA 1.999 57.983 56.100 -0.194 0.000 0.976 24 R CB 0.121 30.334 30.300 -0.146 0.000 0.866 24 R HN 0.686 nan 8.270 nan 0.000 0.449 25 N N -1.503 117.156 118.700 -0.067 0.000 2.235 25 N HA 0.064 5.011 4.740 0.345 0.000 0.231 25 N C 0.324 175.663 175.510 -0.286 0.000 1.177 25 N CA -0.138 52.821 53.050 -0.150 0.000 0.874 25 N CB 0.737 39.064 38.487 -0.267 0.000 1.097 25 N HN -0.105 nan 8.380 nan 0.000 0.518 26 S N -0.424 115.028 115.700 -0.414 0.000 2.387 26 S HA 0.045 4.721 4.470 0.345 0.000 0.226 26 S C -0.280 173.693 174.600 -1.044 0.000 1.026 26 S CA 0.661 58.315 58.200 -0.909 0.000 0.972 26 S CB -0.170 62.223 63.200 -1.346 0.000 0.814 26 S HN 0.628 nan 8.310 nan 0.000 0.477 27 W N 1.726 122.907 121.300 -0.198 0.000 1.890 27 W HA 0.378 5.249 4.660 0.351 0.000 0.293 27 W C -2.273 174.221 176.519 -0.041 0.000 0.895 27 W CA -1.529 55.688 57.345 -0.213 0.000 1.968 27 W CB 0.450 29.734 29.460 -0.293 0.000 2.198 27 W HN 0.075 nan 8.180 nan 0.000 0.401 28 P HA -0.141 nan 4.420 nan 0.000 0.234 28 P C 1.424 178.819 177.300 0.159 0.000 1.167 28 P CA 1.367 64.540 63.100 0.121 0.000 0.763 28 P CB 0.267 31.985 31.700 0.029 0.000 0.835 29 S N -1.839 113.980 115.700 0.198 0.000 2.528 29 S HA -0.009 4.668 4.470 0.345 0.000 0.219 29 S C 1.096 175.825 174.600 0.214 0.000 0.985 29 S CA -0.299 58.017 58.200 0.193 0.000 0.914 29 S CB -0.720 62.598 63.200 0.198 0.000 0.776 29 S HN 0.066 nan 8.310 nan 0.000 0.526 30 Q N 1.888 121.843 119.800 0.258 0.000 2.311 30 Q HA 0.456 5.003 4.340 0.345 0.000 0.272 30 Q C -0.380 175.792 176.000 0.286 0.000 1.012 30 Q CA -0.202 55.749 55.803 0.248 0.000 0.891 30 Q CB 0.335 29.195 28.738 0.203 0.000 1.201 30 Q HN 0.623 nan 8.270 nan 0.000 0.391 31 I N -0.104 120.639 120.570 0.288 0.000 2.846 31 I HA 0.653 5.030 4.170 0.345 0.000 0.307 31 I C -0.726 175.619 176.117 0.380 0.000 1.053 31 I CA -0.764 60.700 61.300 0.273 0.000 1.050 31 I CB 2.395 40.480 38.000 0.141 0.000 1.239 31 I HN 0.458 nan 8.210 nan 0.000 0.439 32 S N 3.822 119.637 115.700 0.193 0.000 2.429 32 S HA 0.650 5.326 4.470 0.345 0.000 0.302 32 S C -0.805 173.805 174.600 0.016 0.000 1.115 32 S CA -0.559 57.702 58.200 0.101 0.000 1.095 32 S CB 0.442 63.474 63.200 -0.279 0.000 0.987 32 S HN 0.714 nan 8.310 nan 0.000 0.474 33 L N 5.975 127.186 121.223 -0.019 0.000 2.264 33 L HA 0.540 5.087 4.340 0.345 0.000 0.289 33 L C -0.432 176.391 176.870 -0.078 0.000 1.044 33 L CA 0.484 55.299 54.840 -0.042 0.000 0.807 33 L CB 0.985 43.026 42.059 -0.029 0.000 1.192 33 L HN 0.747 nan 8.230 nan 0.000 0.425 34 Q N 4.040 123.852 119.800 0.021 0.000 2.413 34 Q HA 0.432 4.979 4.340 0.345 0.000 0.276 34 Q C -1.345 174.854 176.000 0.332 0.000 1.099 34 Q CA -0.683 55.181 55.803 0.101 0.000 0.814 34 Q CB 2.461 31.250 28.738 0.086 0.000 1.379 34 Q HN 0.711 nan 8.270 nan 0.000 0.436 35 Y N -1.646 118.819 120.300 0.275 0.000 3.326 35 Y HA 0.356 5.103 4.550 0.328 0.000 0.306 35 Y C 1.456 177.405 175.900 0.083 0.000 1.652 35 Y CA -0.233 58.011 58.100 0.240 0.000 0.810 35 Y CB -0.523 37.986 38.460 0.082 0.000 1.269 35 Y HN 0.588 nan 8.280 nan 0.000 0.744 36 S N 0.147 115.761 115.700 -0.143 0.000 2.574 36 S HA -0.065 4.612 4.470 0.345 0.000 0.261 36 S C 0.436 174.937 174.600 -0.166 0.000 0.973 36 S CA 0.507 58.623 58.200 -0.141 0.000 0.964 36 S CB -1.863 61.288 63.200 -0.080 0.000 0.744 36 S HN 0.821 nan 8.310 nan 0.000 0.536 37 S N -1.185 114.383 115.700 -0.220 0.000 2.810 37 S HA 0.801 5.477 4.470 0.345 0.000 0.315 37 S C -1.259 173.124 174.600 -0.361 0.000 1.138 37 S CA -1.269 56.825 58.200 -0.177 0.000 0.889 37 S CB 0.389 63.542 63.200 -0.079 0.000 1.236 37 S HN 0.451 nan 8.310 nan 0.000 0.548 38 W N -0.124 121.092 121.300 -0.140 0.000 2.736 38 W HA 0.751 5.616 4.660 0.342 0.000 0.335 38 W C -0.272 176.095 176.519 -0.253 0.000 1.059 38 W CA -0.572 56.660 57.345 -0.188 0.000 1.226 38 W CB 2.153 31.534 29.460 -0.131 0.000 1.416 38 W HN 0.969 nan 8.180 nan 0.000 0.505 39 A N 1.787 124.472 122.820 -0.224 0.000 2.343 39 A HA 0.443 4.969 4.320 0.345 0.000 0.316 39 A C -1.339 176.122 177.584 -0.206 0.000 1.104 39 A CA -0.813 51.035 52.037 -0.315 0.000 0.768 39 A CB 0.419 19.039 19.000 -0.633 0.000 1.213 39 A HN 0.760 nan 8.150 nan 0.000 0.456 40 H N 1.378 120.377 119.070 -0.120 0.000 2.964 40 H HA 0.302 4.998 4.556 0.233 0.000 0.328 40 H C 0.951 176.316 175.328 0.063 0.000 1.030 40 H CA 1.790 57.807 56.048 -0.052 0.000 1.445 40 H CB 1.049 30.750 29.762 -0.101 0.000 1.449 40 H HN 0.576 nan 8.280 nan 0.000 0.581 41 T N 3.006 117.330 114.554 -0.385 0.000 2.989 41 T HA 0.246 4.802 4.350 0.345 0.000 0.250 41 T C -0.363 174.207 174.700 -0.216 0.000 0.981 41 T CA 0.521 62.567 62.100 -0.091 0.000 0.980 41 T CB 0.190 69.196 68.868 0.230 0.000 1.133 41 T HN 0.621 nan 8.240 nan 0.000 0.489 42 c N -0.031 118.292 118.600 -0.461 0.000 3.321 42 c HA 0.775 5.551 4.570 0.345 0.000 0.329 42 c C 0.747 174.817 174.090 -0.034 0.000 1.394 42 c CA -1.061 55.179 56.329 -0.148 0.000 1.291 42 c CB 1.211 43.666 42.510 -0.091 0.000 1.606 42 c HN 0.549 nan 8.230 nan 0.000 0.463 43 G N -0.201 108.694 108.800 0.158 0.000 2.537 43 G HA2 0.776 4.942 3.960 0.345 0.000 0.297 43 G HA3 0.776 4.942 3.960 0.345 0.000 0.297 43 G C -0.222 174.748 174.900 0.118 0.000 1.310 43 G CA 0.259 45.503 45.100 0.241 0.000 1.027 43 G HN 1.423 nan 8.290 nan 0.000 0.505 44 G N -2.327 106.556 108.800 0.137 0.000 2.550 44 G HA2 0.538 4.705 3.960 0.345 0.000 0.293 44 G HA3 0.538 4.705 3.960 0.345 0.000 0.293 44 G C -1.416 173.548 174.900 0.107 0.000 1.402 44 G CA -0.377 44.778 45.100 0.090 0.000 0.784 44 G HN 0.689 nan 8.290 nan 0.000 0.482 45 T N 0.699 115.307 114.554 0.091 0.000 2.841 45 T HA 0.446 5.003 4.350 0.345 0.000 0.285 45 T C -0.598 174.169 174.700 0.112 0.000 0.991 45 T CA -0.351 61.810 62.100 0.102 0.000 0.966 45 T CB 1.630 70.541 68.868 0.071 0.000 0.962 45 T HN 0.544 nan 8.240 nan 0.000 0.438 46 L N 5.527 126.823 121.223 0.122 0.000 2.418 46 L HA 0.386 4.933 4.340 0.345 0.000 0.274 46 L C 0.886 177.826 176.870 0.116 0.000 1.135 46 L CA 0.320 55.230 54.840 0.117 0.000 0.870 46 L CB -0.082 42.040 42.059 0.106 0.000 1.154 46 L HN 0.783 nan 8.230 nan 0.000 0.462 47 I N 0.787 121.434 120.570 0.128 0.000 4.139 47 I HA 0.402 4.779 4.170 0.345 0.000 0.320 47 I C 0.466 176.647 176.117 0.106 0.000 1.290 47 I CA -0.183 61.178 61.300 0.103 0.000 1.253 47 I CB 0.036 38.080 38.000 0.074 0.000 1.122 47 I HN 0.384 nan 8.210 nan 0.000 0.421 48 R N 1.095 121.695 120.500 0.167 0.000 2.855 48 R HA 0.396 4.943 4.340 0.345 0.000 0.266 48 R C 0.190 176.579 176.300 0.148 0.000 1.034 48 R CA -0.634 55.570 56.100 0.173 0.000 0.944 48 R CB 0.933 31.405 30.300 0.287 0.000 1.219 48 R HN 0.072 nan 8.270 nan 0.000 0.474 49 Q N 0.854 120.718 119.800 0.107 0.000 2.297 49 Q HA -0.148 4.399 4.340 0.345 0.000 0.208 49 Q C 0.595 176.616 176.000 0.036 0.000 0.981 49 Q CA 1.647 57.488 55.803 0.064 0.000 0.876 49 Q CB 0.112 28.876 28.738 0.044 0.000 0.921 49 Q HN 0.432 nan 8.270 nan 0.000 0.446 50 N N -1.885 116.840 118.700 0.042 0.000 2.299 50 N HA 0.035 4.982 4.740 0.345 0.000 0.246 50 N C -1.376 173.981 175.510 -0.255 0.000 1.254 50 N CA -0.150 52.832 53.050 -0.113 0.000 0.879 50 N CB 0.029 38.407 38.487 -0.182 0.000 1.214 50 N HN 0.051 nan 8.380 nan 0.000 0.510 51 W N 0.202 121.499 121.300 -0.004 0.000 2.998 51 W HA 0.609 5.469 4.660 0.334 0.000 0.335 51 W C -0.954 175.568 176.519 0.005 0.000 1.110 51 W CA -0.752 56.589 57.345 -0.007 0.000 1.230 51 W CB 2.004 31.453 29.460 -0.020 0.000 1.405 51 W HN -0.316 nan 8.180 nan 0.000 0.493 52 V N 4.540 124.620 119.914 0.277 0.000 2.555 52 V HA 0.443 4.770 4.120 0.345 0.000 0.302 52 V C -0.190 176.017 176.094 0.188 0.000 1.038 52 V CA -1.132 61.277 62.300 0.181 0.000 0.887 52 V CB 1.817 33.704 31.823 0.107 0.000 0.991 52 V HN 0.604 nan 8.190 nan 0.000 0.434 53 M N 4.283 123.964 119.600 0.136 0.000 2.157 53 M HA 0.581 5.268 4.480 0.345 0.000 0.354 53 M C -0.327 176.011 176.300 0.064 0.000 1.170 53 M CA 0.438 55.803 55.300 0.108 0.000 1.060 53 M CB 1.290 33.943 32.600 0.089 0.000 1.615 53 M HN 0.838 nan 8.290 nan 0.000 0.460 54 T N 2.784 117.359 114.554 0.034 0.000 2.654 54 T HA 0.814 5.371 4.350 0.345 0.000 0.289 54 T C -1.411 173.221 174.700 -0.114 0.000 1.062 54 T CA -0.483 61.599 62.100 -0.030 0.000 1.041 54 T CB 1.444 70.294 68.868 -0.030 0.000 1.417 54 T HN 0.794 nan 8.240 nan 0.000 0.510 55 A N 0.565 123.257 122.820 -0.212 0.000 2.331 55 A HA 0.706 5.232 4.320 0.345 0.000 0.283 55 A C 1.518 178.826 177.584 -0.459 0.000 1.142 55 A CA 0.246 52.066 52.037 -0.362 0.000 0.812 55 A CB 0.212 18.923 19.000 -0.482 0.000 1.074 55 A HN 1.162 nan 8.150 nan 0.000 0.497 56 A N 1.371 123.816 122.820 -0.624 0.000 1.917 56 A HA -0.220 4.307 4.320 0.345 0.000 0.219 56 A C 1.863 179.033 177.584 -0.690 0.000 1.182 56 A CA 2.018 53.576 52.037 -0.797 0.000 0.633 56 A CB -1.159 16.964 19.000 -1.461 0.000 0.819 56 A HN 1.134 nan 8.150 nan 0.000 0.448 57 H N -1.694 116.953 119.070 -0.706 0.000 2.489 57 H HA -0.102 4.670 4.556 0.360 0.000 0.293 57 H C 1.878 177.181 175.328 -0.042 0.000 1.066 57 H CA 1.429 57.389 56.048 -0.147 0.000 1.305 57 H CB -0.743 29.063 29.762 0.073 0.000 1.386 57 H HN 0.430 nan 8.280 nan 0.000 0.551 58 c N 1.518 119.841 118.600 -0.462 0.000 2.432 58 c HA -0.024 4.753 4.570 0.345 0.000 0.282 58 c C 2.389 176.427 174.090 -0.087 0.000 1.388 58 c CA 0.905 57.082 56.329 -0.253 0.000 1.777 58 c CB -0.660 41.679 42.510 -0.285 0.000 1.882 58 c HN 0.693 nan 8.230 nan 0.000 0.520 59 V N -3.177 116.692 119.914 -0.075 0.000 3.085 59 V HA 0.278 4.605 4.120 0.345 0.000 0.345 59 V C 0.853 176.974 176.094 0.045 0.000 1.397 59 V CA 0.366 62.660 62.300 -0.010 0.000 1.165 59 V CB -0.542 31.277 31.823 -0.006 0.000 1.153 59 V HN 0.193 nan 8.190 nan 0.000 0.495 60 D N 1.702 122.157 120.400 0.092 0.000 2.144 60 D HA -0.039 4.808 4.640 0.345 0.000 0.200 60 D C 1.212 177.564 176.300 0.086 0.000 0.978 60 D CA 0.989 55.084 54.000 0.157 0.000 0.833 60 D CB 0.140 41.082 40.800 0.236 0.000 0.961 60 D HN 0.522 nan 8.370 nan 0.000 0.470 61 R N 1.358 121.880 120.500 0.037 0.000 2.539 61 R HA 0.108 4.654 4.340 0.345 0.000 0.275 61 R C 0.446 176.742 176.300 -0.007 0.000 1.077 61 R CA -0.143 55.953 56.100 -0.007 0.000 1.097 61 R CB 0.672 30.927 30.300 -0.075 0.000 1.018 61 R HN -0.018 nan 8.270 nan 0.000 0.483 62 E N 3.635 123.831 120.200 -0.008 0.000 2.515 62 E HA 0.043 4.599 4.350 0.345 0.000 0.315 62 E C -0.095 176.502 176.600 -0.006 0.000 1.523 62 E CA 0.192 56.594 56.400 0.004 0.000 1.704 62 E CB -0.273 29.431 29.700 0.007 0.000 1.395 62 E HN 0.335 nan 8.360 nan 0.000 0.490 63 L N -0.175 121.043 121.223 -0.008 0.000 2.365 63 L HA 0.381 4.927 4.340 0.345 0.000 0.267 63 L C 0.919 177.826 176.870 0.061 0.000 1.033 63 L CA -0.768 54.074 54.840 0.003 0.000 0.802 63 L CB 1.053 43.085 42.059 -0.045 0.000 1.267 63 L HN -0.069 nan 8.230 nan 0.000 0.457 64 T N 0.399 115.006 114.554 0.089 0.000 2.881 64 T HA 0.653 5.210 4.350 0.345 0.000 0.278 64 T C -0.366 174.504 174.700 0.283 0.000 0.982 64 T CA -0.537 61.647 62.100 0.140 0.000 0.989 64 T CB 1.250 70.166 68.868 0.080 0.000 1.058 64 T HN 0.726 nan 8.240 nan 0.000 0.529 65 R N -1.439 119.132 120.500 0.120 0.000 2.765 65 R HA 0.618 5.165 4.340 0.345 0.000 0.277 65 R C -2.433 173.801 176.300 -0.110 0.000 1.028 65 R CA -0.908 55.108 56.100 -0.140 0.000 0.860 65 R CB 0.534 30.468 30.300 -0.610 0.000 1.270 65 R HN 0.385 nan 8.270 nan 0.000 0.484 66 V N 1.653 121.498 119.914 -0.115 0.000 2.513 66 V HA 0.531 4.857 4.120 0.345 0.000 0.299 66 V C -0.603 175.414 176.094 -0.128 0.000 1.035 66 V CA -0.707 61.543 62.300 -0.083 0.000 0.889 66 V CB 1.965 33.761 31.823 -0.045 0.000 0.988 66 V HN 0.537 nan 8.190 nan 0.000 0.440 67 V N 5.589 125.422 119.914 -0.134 0.000 2.409 67 V HA 0.538 4.865 4.120 0.345 0.000 0.291 67 V C -0.064 175.944 176.094 -0.143 0.000 1.020 67 V CA -0.622 61.534 62.300 -0.240 0.000 0.848 67 V CB 1.630 33.270 31.823 -0.305 0.000 0.990 67 V HN 0.728 nan 8.190 nan 0.000 0.430 68 V N 1.634 121.457 119.914 -0.152 0.000 2.834 68 V HA 0.983 5.309 4.120 0.345 0.000 0.313 68 V C 1.012 177.072 176.094 -0.057 0.000 1.060 68 V CA 0.079 62.357 62.300 -0.038 0.000 0.989 68 V CB 1.128 32.945 31.823 -0.009 0.000 1.041 68 V HN 1.570 nan 8.190 nan 0.000 0.459 69 G N 1.247 110.082 108.800 0.057 0.000 2.225 69 G HA2 -0.261 3.905 3.960 0.345 0.000 0.267 69 G HA3 -0.261 3.905 3.960 0.345 0.000 0.267 69 G C -0.052 174.865 174.900 0.028 0.000 1.024 69 G CA 0.740 45.882 45.100 0.071 0.000 0.784 69 G HN 1.445 nan 8.290 nan 0.000 0.507 70 E N -1.004 119.260 120.200 0.107 0.000 2.227 70 E HA 0.644 5.201 4.350 0.345 0.000 0.282 70 E C 0.775 177.632 176.600 0.429 0.000 1.015 70 E CA -0.690 55.785 56.400 0.125 0.000 0.823 70 E CB 0.783 30.453 29.700 -0.049 0.000 1.081 70 E HN 0.421 nan 8.360 nan 0.000 0.396 71 H N 2.973 122.196 119.070 0.254 0.000 2.381 71 H HA 0.338 5.104 4.556 0.349 0.000 0.252 71 H C -0.458 175.131 175.328 0.434 0.000 0.920 71 H CA 0.043 56.303 56.048 0.354 0.000 1.100 71 H CB 0.589 30.447 29.762 0.161 0.000 1.435 71 H HN 0.389 nan 8.280 nan 0.000 0.454 72 N N 1.066 119.885 118.700 0.197 0.000 2.443 72 N HA 0.100 5.047 4.740 0.345 0.000 0.269 72 N C 0.511 176.011 175.510 -0.018 0.000 0.985 72 N CA -0.132 52.976 53.050 0.098 0.000 0.921 72 N CB 1.303 39.860 38.487 0.116 0.000 1.195 72 N HN 0.370 nan 8.380 nan 0.000 0.492 73 L N 2.997 124.133 121.223 -0.146 0.000 2.265 73 L HA -0.086 4.461 4.340 0.345 0.000 0.215 73 L C 0.652 177.462 176.870 -0.101 0.000 1.117 73 L CA 1.197 55.881 54.840 -0.260 0.000 0.782 73 L CB -0.091 41.743 42.059 -0.375 0.000 0.914 73 L HN 0.557 nan 8.230 nan 0.000 0.441 74 N N -2.122 116.553 118.700 -0.041 0.000 2.171 74 N HA 0.087 5.034 4.740 0.345 0.000 0.212 74 N C -0.360 175.155 175.510 0.008 0.000 1.184 74 N CA -0.140 52.903 53.050 -0.012 0.000 0.888 74 N CB 0.679 39.163 38.487 -0.004 0.000 1.038 74 N HN 0.107 nan 8.380 nan 0.000 0.517 75 Q N 0.401 120.213 119.800 0.019 0.000 2.389 75 Q HA 0.226 4.772 4.340 0.345 0.000 0.277 75 Q C -1.297 174.724 176.000 0.035 0.000 1.082 75 Q CA -0.733 55.087 55.803 0.029 0.000 0.810 75 Q CB 1.665 30.427 28.738 0.040 0.000 1.374 75 Q HN 0.030 nan 8.270 nan 0.000 0.422 76 N N 1.602 120.321 118.700 0.031 0.000 2.438 76 N HA -0.032 4.915 4.740 0.345 0.000 0.267 76 N C -0.022 175.498 175.510 0.016 0.000 1.222 76 N CA 0.615 53.683 53.050 0.030 0.000 0.930 76 N CB 0.490 38.991 38.487 0.023 0.000 1.083 76 N HN 0.353 nan 8.380 nan 0.000 0.476 77 D N 2.869 123.272 120.400 0.004 0.000 2.333 77 D HA 0.081 4.927 4.640 0.345 0.000 0.208 77 D C 1.048 177.291 176.300 -0.095 0.000 0.984 77 D CA 0.912 54.892 54.000 -0.034 0.000 0.873 77 D CB 0.008 40.788 40.800 -0.033 0.000 0.935 77 D HN 0.813 nan 8.370 nan 0.000 0.521 78 G N 1.129 109.887 108.800 -0.070 0.000 2.148 78 G HA2 -0.308 3.859 3.960 0.345 0.000 0.254 78 G HA3 -0.308 3.859 3.960 0.345 0.000 0.254 78 G C 1.033 175.851 174.900 -0.136 0.000 0.981 78 G CA 1.259 46.311 45.100 -0.080 0.000 0.670 78 G HN 0.441 nan 8.290 nan 0.000 0.528 79 T N -2.852 111.587 114.554 -0.191 0.000 3.087 79 T HA 0.452 5.009 4.350 0.345 0.000 0.283 79 T C 0.390 174.989 174.700 -0.168 0.000 0.956 79 T CA 0.567 62.515 62.100 -0.254 0.000 0.894 79 T CB 0.830 69.332 68.868 -0.611 0.000 1.160 79 T HN 0.319 nan 8.240 nan 0.000 0.532 80 E N 2.114 122.208 120.200 -0.178 0.000 2.383 80 E HA 0.461 5.017 4.350 0.345 0.000 0.264 80 E C -0.351 176.046 176.600 -0.338 0.000 1.050 80 E CA 0.051 56.257 56.400 -0.324 0.000 0.896 80 E CB 0.543 29.930 29.700 -0.521 0.000 0.982 80 E HN 0.484 nan 8.360 nan 0.000 0.424 81 Q N 1.666 121.223 119.800 -0.406 0.000 2.337 81 Q HA 0.404 4.950 4.340 0.345 0.000 0.270 81 Q C -1.290 174.441 176.000 -0.449 0.000 1.043 81 Q CA -0.676 54.949 55.803 -0.296 0.000 0.794 81 Q CB 1.551 30.215 28.738 -0.124 0.000 1.281 81 Q HN 0.500 nan 8.270 nan 0.000 0.446 82 Y N 0.879 121.108 120.300 -0.117 0.000 2.331 82 Y HA 0.561 5.317 4.550 0.343 0.000 0.338 82 Y C -0.053 175.746 175.900 -0.168 0.000 0.992 82 Y CA -1.011 56.977 58.100 -0.187 0.000 1.121 82 Y CB 1.604 39.916 38.460 -0.247 0.000 1.184 82 Y HN 0.368 nan 8.280 nan 0.000 0.469 83 V N -0.077 119.802 119.914 -0.058 0.000 2.808 83 V HA 0.917 5.244 4.120 0.345 0.000 0.308 83 V C 0.072 176.113 176.094 -0.089 0.000 1.099 83 V CA -1.061 61.200 62.300 -0.066 0.000 0.920 83 V CB 1.307 33.092 31.823 -0.064 0.000 1.014 83 V HN 0.903 nan 8.190 nan 0.000 0.425 84 G N 1.984 110.746 108.800 -0.063 0.000 2.569 84 G HA2 0.493 4.659 3.960 0.345 0.000 0.249 84 G HA3 0.493 4.659 3.960 0.345 0.000 0.249 84 G C -0.428 174.447 174.900 -0.042 0.000 1.216 84 G CA -0.519 44.559 45.100 -0.036 0.000 0.845 84 G HN 1.094 nan 8.290 nan 0.000 0.568 85 V N 1.424 121.330 119.914 -0.014 0.000 2.406 85 V HA 0.154 4.481 4.120 0.345 0.000 0.272 85 V C 1.129 177.202 176.094 -0.034 0.000 1.043 85 V CA -0.089 62.192 62.300 -0.031 0.000 0.915 85 V CB 1.188 33.013 31.823 0.004 0.000 0.988 85 V HN 1.006 nan 8.190 nan 0.000 0.466 86 Q N 4.220 123.969 119.800 -0.085 0.000 2.297 86 Q HA 0.171 4.717 4.340 0.345 0.000 0.203 86 Q C 0.729 176.686 176.000 -0.072 0.000 0.931 86 Q CA 0.830 56.584 55.803 -0.082 0.000 0.885 86 Q CB 0.522 29.184 28.738 -0.126 0.000 0.991 86 Q HN 0.671 nan 8.270 nan 0.000 0.498 87 K N 0.242 120.583 120.400 -0.098 0.000 2.542 87 K HA 0.422 4.948 4.320 0.345 0.000 0.259 87 K C -1.789 174.807 176.600 -0.006 0.000 0.932 87 K CA -0.486 55.772 56.287 -0.049 0.000 0.820 87 K CB 1.569 34.029 32.500 -0.066 0.000 1.345 87 K HN 0.052 nan 8.250 nan 0.000 0.432 88 I N 3.908 124.510 120.570 0.054 0.000 2.389 88 I HA 0.296 4.673 4.170 0.345 0.000 0.288 88 I C -0.818 175.385 176.117 0.142 0.000 0.999 88 I CA -1.137 60.221 61.300 0.097 0.000 1.129 88 I CB 1.996 40.043 38.000 0.078 0.000 1.288 88 I HN 0.204 nan 8.210 nan 0.000 0.444 89 V N 7.378 127.416 119.914 0.207 0.000 2.304 89 V HA 0.301 4.628 4.120 0.345 0.000 0.278 89 V C 0.186 176.467 176.094 0.312 0.000 1.018 89 V CA -0.657 61.783 62.300 0.233 0.000 0.814 89 V CB 1.481 33.428 31.823 0.207 0.000 1.021 89 V HN 0.395 nan 8.190 nan 0.000 0.440 90 V N 3.797 123.867 119.914 0.260 0.000 2.686 90 V HA 0.244 4.571 4.120 0.345 0.000 0.295 90 V C 0.689 176.961 176.094 0.296 0.000 1.057 90 V CA -0.675 61.765 62.300 0.234 0.000 1.012 90 V CB 1.210 33.137 31.823 0.174 0.000 1.006 90 V HN 0.815 nan 8.190 nan 0.000 0.477 91 H N 7.274 126.349 119.070 0.008 0.000 3.070 91 H HA 0.022 4.783 4.556 0.342 0.000 0.313 91 H C -1.514 173.831 175.328 0.028 0.000 0.997 91 H CA -1.094 54.809 56.048 -0.242 0.000 1.438 91 H CB 1.528 30.934 29.762 -0.593 0.000 1.455 91 H HN 0.395 nan 8.280 nan 0.000 0.575 92 P HA -0.161 nan 4.420 nan 0.000 0.225 92 P C 0.701 178.108 177.300 0.178 0.000 1.148 92 P CA 1.067 64.169 63.100 0.003 0.000 0.779 92 P CB 0.091 31.710 31.700 -0.136 0.000 0.780 93 Y N -2.039 118.330 120.300 0.115 0.000 2.466 93 Y HA 0.107 4.862 4.550 0.343 0.000 0.272 93 Y C 1.242 177.093 175.900 -0.082 0.000 1.169 93 Y CA -1.637 56.326 58.100 -0.229 0.000 1.285 93 Y CB -0.814 37.025 38.460 -1.035 0.000 1.078 93 Y HN 0.066 nan 8.280 nan 0.000 0.523 94 W N 2.969 124.354 121.300 0.142 0.000 2.295 94 W HA 0.051 4.929 4.660 0.364 0.000 0.335 94 W C -0.490 176.082 176.519 0.089 0.000 1.351 94 W CA 0.377 57.806 57.345 0.140 0.000 1.273 94 W CB 0.548 30.082 29.460 0.123 0.000 1.214 94 W HN 0.059 nan 8.180 nan 0.000 0.563 95 N N 4.090 122.251 118.700 -0.897 0.000 2.504 95 N HA 0.049 4.996 4.740 0.345 0.000 0.280 95 N C 0.571 175.264 175.510 -1.362 0.000 1.052 95 N CA -0.168 52.360 53.050 -0.869 0.000 0.887 95 N CB 1.642 39.870 38.487 -0.432 0.000 1.323 95 N HN 0.469 nan 8.380 nan 0.000 0.509 96 T N 1.096 115.026 114.554 -1.040 0.000 2.803 96 T HA -0.106 4.451 4.350 0.345 0.000 0.269 96 T C 0.299 174.779 174.700 -0.367 0.000 1.052 96 T CA 1.500 63.252 62.100 -0.580 0.000 1.136 96 T CB -0.080 68.754 68.868 -0.055 0.000 0.864 96 T HN 0.508 nan 8.240 nan 0.000 0.467 97 D N 0.910 121.114 120.400 -0.327 0.000 2.325 97 D HA 0.193 5.040 4.640 0.345 0.000 0.225 97 D C 0.345 176.506 176.300 -0.232 0.000 1.096 97 D CA 0.188 54.060 54.000 -0.214 0.000 0.844 97 D CB 0.220 40.929 40.800 -0.153 0.000 0.925 97 D HN 0.452 nan 8.370 nan 0.000 0.513 98 D N -1.680 118.520 120.400 -0.332 0.000 2.895 98 D HA 0.533 5.379 4.640 0.345 0.000 0.320 98 D C 0.165 176.297 176.300 -0.279 0.000 1.249 98 D CA 0.261 54.100 54.000 -0.268 0.000 0.997 98 D CB 1.180 41.846 40.800 -0.225 0.000 1.430 98 D HN -0.139 nan 8.370 nan 0.000 0.558 99 A N -1.267 121.526 122.820 -0.045 0.000 3.624 99 A HA 0.287 4.814 4.320 0.345 0.000 0.225 99 A C 1.514 179.083 177.584 -0.024 0.000 0.899 99 A CA 1.344 53.383 52.037 0.002 0.000 1.848 99 A CB -2.281 16.741 19.000 0.036 0.000 0.804 99 A HN 2.037 nan 8.150 nan 0.000 0.720 100 G N -2.540 106.283 108.800 0.039 0.000 2.512 100 G HA2 0.231 4.398 3.960 0.345 0.000 0.210 100 G HA3 0.231 4.398 3.960 0.345 0.000 0.210 100 G C 0.384 175.357 174.900 0.122 0.000 1.295 100 G CA 0.665 45.740 45.100 -0.041 0.000 0.934 100 G HN 1.936 nan 8.290 nan 0.000 0.554 101 Y N -1.475 118.891 120.300 0.110 0.000 4.490 101 Y HA -0.156 4.599 4.550 0.342 0.000 0.233 101 Y C 0.877 176.718 175.900 -0.097 0.000 1.101 101 Y CA 0.992 59.036 58.100 -0.093 0.000 2.010 101 Y CB -1.841 36.620 38.460 0.002 0.000 1.622 101 Y HN 0.755 nan 8.280 nan 0.000 0.675 102 D N 1.693 122.059 120.400 -0.056 0.000 2.608 102 D HA 0.462 5.309 4.640 0.345 0.000 0.224 102 D C -0.049 175.986 176.300 -0.443 0.000 1.123 102 D CA 0.441 54.210 54.000 -0.384 0.000 1.030 102 D CB -0.369 40.336 40.800 -0.159 0.000 1.093 102 D HN 0.469 nan 8.370 nan 0.000 0.497 103 I N 0.721 121.000 120.570 -0.484 0.000 2.787 103 I HA 0.628 5.004 4.170 0.345 0.000 0.294 103 I C -1.924 174.064 176.117 -0.214 0.000 1.365 103 I CA -0.564 60.511 61.300 -0.374 0.000 1.029 103 I CB 1.724 39.397 38.000 -0.545 0.000 1.313 103 I HN 0.218 nan 8.210 nan 0.000 0.431 104 A N 7.127 129.937 122.820 -0.016 0.000 2.572 104 A HA 0.814 5.341 4.320 0.345 0.000 0.295 104 A C -2.107 175.625 177.584 0.246 0.000 1.072 104 A CA -0.555 51.584 52.037 0.170 0.000 0.691 104 A CB 1.797 20.815 19.000 0.030 0.000 1.291 104 A HN 0.606 nan 8.150 nan 0.000 0.404 105 L N 1.447 122.860 121.223 0.317 0.000 2.329 105 L HA 0.594 5.140 4.340 0.345 0.000 0.279 105 L C -1.015 176.078 176.870 0.372 0.000 1.014 105 L CA -0.550 54.475 54.840 0.308 0.000 0.814 105 L CB 1.659 43.813 42.059 0.159 0.000 1.257 105 L HN 0.595 nan 8.230 nan 0.000 0.424 106 L N 3.498 124.922 121.223 0.335 0.000 2.325 106 L HA 0.546 5.092 4.340 0.345 0.000 0.281 106 L C -0.112 176.702 176.870 -0.092 0.000 1.004 106 L CA -0.508 54.409 54.840 0.129 0.000 0.823 106 L CB 1.727 43.824 42.059 0.063 0.000 1.236 106 L HN 0.576 nan 8.230 nan 0.000 0.415 107 R N 3.685 123.884 120.500 -0.503 0.000 2.265 107 R HA 0.529 5.076 4.340 0.345 0.000 0.314 107 R C -0.744 175.254 176.300 -0.503 0.000 1.053 107 R CA -0.496 54.967 56.100 -1.061 0.000 0.931 107 R CB 0.726 30.206 30.300 -1.366 0.000 1.024 107 R HN 0.602 nan 8.270 nan 0.000 0.457 108 L N 3.651 124.618 121.223 -0.426 0.000 2.418 108 L HA 0.263 4.809 4.340 0.345 0.000 0.265 108 L C 1.418 178.168 176.870 -0.201 0.000 1.143 108 L CA -0.330 54.373 54.840 -0.228 0.000 0.809 108 L CB 1.346 43.309 42.059 -0.160 0.000 1.124 108 L HN 0.831 nan 8.230 nan 0.000 0.456 109 A N 1.838 124.582 122.820 -0.127 0.000 2.066 109 A HA -0.022 4.505 4.320 0.345 0.000 0.218 109 A C 0.684 178.219 177.584 -0.082 0.000 1.157 109 A CA 1.078 53.058 52.037 -0.096 0.000 0.670 109 A CB -0.063 18.902 19.000 -0.058 0.000 0.804 109 A HN 0.776 nan 8.150 nan 0.000 0.453 110 Q N -1.389 118.364 119.800 -0.079 0.000 2.421 110 Q HA 0.541 5.088 4.340 0.345 0.000 0.280 110 Q C -0.923 175.039 176.000 -0.063 0.000 1.085 110 Q CA -0.325 55.443 55.803 -0.060 0.000 0.807 110 Q CB 2.038 30.753 28.738 -0.038 0.000 1.405 110 Q HN 0.135 nan 8.270 nan 0.000 0.419 111 S N 0.760 116.433 115.700 -0.045 0.000 2.474 111 S HA 0.366 5.042 4.470 0.345 0.000 0.276 111 S C 0.037 174.626 174.600 -0.017 0.000 1.227 111 S CA -0.722 57.460 58.200 -0.030 0.000 1.050 111 S CB 0.194 63.386 63.200 -0.013 0.000 0.939 111 S HN 0.458 nan 8.310 nan 0.000 0.490 112 V N 2.642 122.548 119.914 -0.013 0.000 3.051 112 V HA 0.435 4.761 4.120 0.345 0.000 0.306 112 V C 0.389 176.486 176.094 0.006 0.000 1.083 112 V CA -0.442 61.854 62.300 -0.007 0.000 1.104 112 V CB 0.430 32.249 31.823 -0.007 0.000 1.027 112 V HN 0.676 nan 8.190 nan 0.000 0.483 113 T N 5.403 119.961 114.554 0.007 0.000 2.771 113 T HA 0.541 5.098 4.350 0.345 0.000 0.291 113 T C -0.031 174.683 174.700 0.024 0.000 0.954 113 T CA -0.259 61.850 62.100 0.015 0.000 1.045 113 T CB 0.581 69.457 68.868 0.014 0.000 0.917 113 T HN 0.601 nan 8.240 nan 0.000 0.484 114 L N 4.637 125.874 121.223 0.024 0.000 2.350 114 L HA 0.538 5.085 4.340 0.345 0.000 0.275 114 L C 0.504 177.387 176.870 0.021 0.000 1.099 114 L CA -0.610 54.245 54.840 0.026 0.000 0.808 114 L CB 0.430 42.502 42.059 0.021 0.000 1.149 114 L HN 0.808 nan 8.230 nan 0.000 0.442 115 N N -1.227 117.484 118.700 0.018 0.000 3.449 115 N HA 0.071 5.018 4.740 0.345 0.000 0.312 115 N C 0.199 175.659 175.510 -0.083 0.000 1.557 115 N CA -0.203 52.843 53.050 -0.008 0.000 0.864 115 N CB 0.354 38.870 38.487 0.048 0.000 1.799 115 N HN 0.320 nan 8.380 nan 0.000 0.554 116 S N -1.937 113.628 115.700 -0.226 0.000 2.474 116 S HA -0.089 4.588 4.470 0.345 0.000 0.235 116 S C 0.475 174.763 174.600 -0.519 0.000 0.997 116 S CA 0.751 58.697 58.200 -0.423 0.000 0.949 116 S CB -0.789 62.069 63.200 -0.571 0.000 0.766 116 S HN 0.547 nan 8.310 nan 0.000 0.517 117 Y N 0.686 120.977 120.300 -0.015 0.000 2.449 117 Y HA 0.518 5.272 4.550 0.339 0.000 0.254 117 Y C 0.253 176.166 175.900 0.023 0.000 1.140 117 Y CA -0.561 57.539 58.100 0.001 0.000 1.272 117 Y CB 0.615 39.077 38.460 0.002 0.000 1.114 117 Y HN 0.112 nan 8.280 nan 0.000 0.525 118 V N 1.846 121.829 119.914 0.115 0.000 2.462 118 V HA 0.404 4.731 4.120 0.345 0.000 0.288 118 V C -0.754 175.373 176.094 0.057 0.000 1.020 118 V CA -0.760 61.596 62.300 0.094 0.000 0.857 118 V CB 1.336 33.209 31.823 0.082 0.000 1.013 118 V HN -0.017 nan 8.190 nan 0.000 0.431 119 Q N 3.071 122.909 119.800 0.064 0.000 2.456 119 Q HA 0.624 5.170 4.340 0.345 0.000 0.284 119 Q C -0.951 175.095 176.000 0.076 0.000 1.061 119 Q CA -0.788 55.047 55.803 0.053 0.000 0.799 119 Q CB 3.316 32.074 28.738 0.034 0.000 1.445 119 Q HN 0.609 nan 8.270 nan 0.000 0.411 120 L N 0.786 122.051 121.223 0.070 0.000 2.380 120 L HA 0.384 4.930 4.340 0.345 0.000 0.273 120 L C 1.046 177.975 176.870 0.098 0.000 1.138 120 L CA -0.409 54.480 54.840 0.082 0.000 0.832 120 L CB 0.315 42.415 42.059 0.069 0.000 1.124 120 L HN 0.644 nan 8.230 nan 0.000 0.454 121 G N 2.447 111.315 108.800 0.113 0.000 2.406 121 G HA2 0.372 4.538 3.960 0.345 0.000 0.251 121 G HA3 0.372 4.538 3.960 0.345 0.000 0.251 121 G C -0.212 174.751 174.900 0.106 0.000 1.271 121 G CA -0.443 44.738 45.100 0.134 0.000 0.859 121 G HN 0.346 nan 8.290 nan 0.000 0.540 122 V N 3.633 123.620 119.914 0.122 0.000 2.488 122 V HA 0.238 4.565 4.120 0.345 0.000 0.277 122 V C 0.616 176.750 176.094 0.067 0.000 1.046 122 V CA -0.248 62.107 62.300 0.092 0.000 0.986 122 V CB 0.840 32.730 31.823 0.111 0.000 0.989 122 V HN 0.468 nan 8.190 nan 0.000 0.475 123 L N 6.795 128.032 121.223 0.023 0.000 2.344 123 L HA 0.548 5.095 4.340 0.345 0.000 0.272 123 L C -2.051 174.774 176.870 -0.074 0.000 1.035 123 L CA -1.825 52.998 54.840 -0.029 0.000 0.807 123 L CB 1.741 43.789 42.059 -0.017 0.000 1.237 123 L HN 0.443 nan 8.230 nan 0.000 0.442 124 P HA 0.205 nan 4.420 nan 0.000 0.274 124 P C -0.818 176.423 177.300 -0.098 0.000 1.246 124 P CA -0.561 62.410 63.100 -0.216 0.000 0.795 124 P CB 0.492 31.859 31.700 -0.556 0.000 1.006 125 R N 0.391 120.862 120.500 -0.048 0.000 2.623 125 R HA 0.351 4.897 4.340 0.345 0.000 0.271 125 R C 0.444 176.727 176.300 -0.028 0.000 1.043 125 R CA -0.302 55.783 56.100 -0.024 0.000 1.083 125 R CB 0.000 30.297 30.300 -0.005 0.000 0.974 125 R HN 0.556 nan 8.270 nan 0.000 0.436 126 A N 1.693 124.501 122.820 -0.019 0.000 2.567 126 A HA 0.289 4.816 4.320 0.345 0.000 0.240 126 A C 1.411 178.984 177.584 -0.020 0.000 1.053 126 A CA 0.869 52.895 52.037 -0.018 0.000 0.755 126 A CB -0.449 18.544 19.000 -0.012 0.000 0.978 126 A HN 0.963 nan 8.150 nan 0.000 0.507 127 G N 1.945 110.728 108.800 -0.027 0.000 2.199 127 G HA2 -0.224 3.943 3.960 0.345 0.000 0.254 127 G HA3 -0.224 3.943 3.960 0.345 0.000 0.254 127 G C 0.487 175.381 174.900 -0.010 0.000 0.982 127 G CA 0.486 45.570 45.100 -0.027 0.000 0.632 127 G HN 1.307 nan 8.290 nan 0.000 0.529 128 T N 2.597 117.154 114.554 0.005 0.000 2.867 128 T HA 0.460 5.016 4.350 0.345 0.000 0.297 128 T C 0.426 175.166 174.700 0.065 0.000 0.989 128 T CA 0.430 62.556 62.100 0.043 0.000 1.159 128 T CB 0.959 69.876 68.868 0.081 0.000 0.928 128 T HN 0.265 nan 8.240 nan 0.000 0.538 129 I N 4.272 124.871 120.570 0.048 0.000 2.406 129 I HA 0.343 4.720 4.170 0.345 0.000 0.290 129 I C 0.212 176.345 176.117 0.026 0.000 0.999 129 I CA -0.897 60.425 61.300 0.038 0.000 1.124 129 I CB 1.452 39.457 38.000 0.008 0.000 1.289 129 I HN 0.498 nan 8.210 nan 0.000 0.441 130 L N 4.674 125.900 121.223 0.005 0.000 2.397 130 L HA 0.436 4.982 4.340 0.345 0.000 0.271 130 L C 1.013 177.860 176.870 -0.038 0.000 1.148 130 L CA -0.406 54.403 54.840 -0.051 0.000 0.825 130 L CB 0.869 42.848 42.059 -0.133 0.000 1.117 130 L HN 0.712 nan 8.230 nan 0.000 0.456 131 A N 2.808 125.604 122.820 -0.040 0.000 2.520 131 A HA 0.014 4.541 4.320 0.345 0.000 0.235 131 A C 0.266 177.826 177.584 -0.039 0.000 1.065 131 A CA -0.245 51.774 52.037 -0.030 0.000 0.764 131 A CB -0.128 18.856 19.000 -0.027 0.000 1.002 131 A HN 0.819 nan 8.150 nan 0.000 0.502 132 N N 0.777 119.459 118.700 -0.030 0.000 2.353 132 N HA -0.075 4.872 4.740 0.345 0.000 0.248 132 N C 0.607 176.093 175.510 -0.041 0.000 1.240 132 N CA 1.577 54.605 53.050 -0.038 0.000 0.862 132 N CB -0.044 38.422 38.487 -0.035 0.000 1.086 132 N HN 0.789 nan 8.380 nan 0.000 0.453 133 N N 0.203 118.873 118.700 -0.050 0.000 2.776 133 N HA -0.217 4.730 4.740 0.345 0.000 0.250 133 N C -1.338 174.137 175.510 -0.059 0.000 1.112 133 N CA 0.972 53.993 53.050 -0.049 0.000 0.733 133 N CB -1.310 37.167 38.487 -0.017 0.000 1.097 133 N HN 0.445 nan 8.380 nan 0.000 0.558 134 S N 1.153 116.801 115.700 -0.086 0.000 2.562 134 S HA 0.261 4.937 4.470 0.345 0.000 0.281 134 S C -2.233 172.290 174.600 -0.130 0.000 1.333 134 S CA -0.616 57.526 58.200 -0.097 0.000 1.052 134 S CB 0.958 64.080 63.200 -0.130 0.000 0.884 134 S HN 0.199 nan 8.310 nan 0.000 0.506 135 P HA 0.288 nan 4.420 nan 0.000 0.276 135 P C -0.966 176.294 177.300 -0.067 0.000 1.253 135 P CA -0.193 62.895 63.100 -0.020 0.000 0.766 135 P CB -0.030 31.788 31.700 0.198 0.000 0.845 136 c N 3.816 122.253 118.600 -0.271 0.000 3.090 136 c HA 0.549 5.326 4.570 0.345 0.000 0.305 136 c C -0.791 173.133 174.090 -0.276 0.000 1.292 136 c CA -0.487 55.759 56.329 -0.139 0.000 1.482 136 c CB 1.392 43.758 42.510 -0.240 0.000 1.897 136 c HN 0.497 nan 8.230 nan 0.000 0.469 137 Y N 0.945 121.257 120.300 0.020 0.000 2.376 137 Y HA 0.630 5.385 4.550 0.341 0.000 0.340 137 Y C 0.193 175.977 175.900 -0.192 0.000 0.965 137 Y CA -0.505 57.553 58.100 -0.071 0.000 1.078 137 Y CB 1.243 39.626 38.460 -0.128 0.000 1.193 137 Y HN 0.635 nan 8.280 nan 0.000 0.452 138 I N 3.659 124.226 120.570 -0.006 0.000 2.472 138 I HA 0.429 4.805 4.170 0.345 0.000 0.290 138 I C -0.311 175.740 176.117 -0.110 0.000 1.016 138 I CA -0.064 61.214 61.300 -0.036 0.000 1.348 138 I CB 0.841 38.907 38.000 0.110 0.000 1.417 138 I HN 0.791 nan 8.210 nan 0.000 0.521 139 T N 2.786 117.231 114.554 -0.183 0.000 2.907 139 T HA 0.929 5.486 4.350 0.345 0.000 0.292 139 T C -0.366 174.214 174.700 -0.200 0.000 1.043 139 T CA -0.524 61.412 62.100 -0.274 0.000 1.003 139 T CB 1.922 70.498 68.868 -0.487 0.000 1.084 139 T HN 1.045 nan 8.240 nan 0.000 0.483 140 G N -0.133 108.484 108.800 -0.304 0.000 2.321 140 G HA2 0.344 4.510 3.960 0.345 0.000 0.298 140 G HA3 0.344 4.510 3.960 0.345 0.000 0.298 140 G C -1.124 173.570 174.900 -0.343 0.000 1.385 140 G CA -0.865 44.079 45.100 -0.260 0.000 0.856 140 G HN 0.678 nan 8.290 nan 0.000 0.584 141 W N 1.140 122.387 121.300 -0.088 0.000 3.223 141 W HA 0.373 5.114 4.660 0.136 0.000 0.389 141 W C 1.193 177.634 176.519 -0.130 0.000 1.118 141 W CA -0.090 57.127 57.345 -0.212 0.000 1.902 141 W CB 0.748 29.889 29.460 -0.532 0.000 1.094 141 W HN 0.823 nan 8.180 nan 0.000 0.666 142 G N 0.992 109.888 108.800 0.160 0.000 2.684 142 G HA2 0.251 4.417 3.960 0.345 0.000 0.255 142 G HA3 0.251 4.417 3.960 0.345 0.000 0.255 142 G C 0.188 175.156 174.900 0.114 0.000 1.219 142 G CA -0.683 44.518 45.100 0.167 0.000 0.901 142 G HN -0.036 nan 8.290 nan 0.000 0.548 143 L N -0.015 121.276 121.223 0.113 0.000 2.593 143 L HA -0.029 4.518 4.340 0.345 0.000 0.287 143 L C 2.038 178.949 176.870 0.067 0.000 1.243 143 L CA 0.655 55.547 54.840 0.086 0.000 0.890 143 L CB 0.283 42.392 42.059 0.083 0.000 1.134 143 L HN 0.810 nan 8.230 nan 0.000 0.502 144 T N -0.372 114.217 114.554 0.058 0.000 3.081 144 T HA 0.190 4.747 4.350 0.345 0.000 0.250 144 T C 0.822 175.548 174.700 0.045 0.000 1.100 144 T CA 0.020 62.149 62.100 0.047 0.000 1.038 144 T CB 0.316 69.209 68.868 0.043 0.000 0.962 144 T HN 0.619 nan 8.240 nan 0.000 0.516 148 N N 0.289 119.016 118.700 0.045 0.000 2.714 148 N HA -0.164 4.783 4.740 0.345 0.000 0.250 148 N C 0.634 176.169 175.510 0.043 0.000 1.117 148 N CA 1.501 54.577 53.050 0.043 0.000 0.719 148 N CB -0.845 37.663 38.487 0.035 0.000 1.081 148 N HN 0.930 nan 8.380 nan 0.000 0.557 149 G N -0.183 108.645 108.800 0.048 0.000 2.882 149 G HA2 0.490 4.657 3.960 0.345 0.000 0.164 149 G HA3 0.490 4.657 3.960 0.345 0.000 0.164 149 G C 0.080 175.012 174.900 0.054 0.000 1.429 149 G CA 0.114 45.242 45.100 0.047 0.000 1.059 149 G HN 0.343 nan 8.290 nan 0.000 0.581 150 Q N -1.180 118.653 119.800 0.055 0.000 2.484 150 Q HA 0.610 5.157 4.340 0.345 0.000 0.285 150 Q C -0.861 175.181 176.000 0.070 0.000 1.097 150 Q CA -0.926 54.913 55.803 0.061 0.000 0.802 150 Q CB 1.782 30.551 28.738 0.051 0.000 1.444 150 Q HN 0.358 nan 8.270 nan 0.000 0.429 151 L N 1.472 122.743 121.223 0.080 0.000 2.506 151 L HA 0.242 4.789 4.340 0.345 0.000 0.281 151 L C 0.513 177.428 176.870 0.075 0.000 1.228 151 L CA -0.117 54.775 54.840 0.086 0.000 0.850 151 L CB 0.199 42.307 42.059 0.082 0.000 1.110 151 L HN 0.852 nan 8.230 nan 0.000 0.496 152 A N 2.696 125.570 122.820 0.090 0.000 2.445 152 A HA 0.122 4.649 4.320 0.345 0.000 0.242 152 A C 0.864 178.529 177.584 0.136 0.000 1.075 152 A CA -0.103 51.991 52.037 0.094 0.000 0.777 152 A CB 0.485 19.524 19.000 0.065 0.000 1.013 152 A HN 0.917 nan 8.150 nan 0.000 0.493 153 Q N -0.024 119.837 119.800 0.103 0.000 2.062 153 Q HA -0.015 4.531 4.340 0.345 0.000 0.196 153 Q C 0.704 176.807 176.000 0.172 0.000 0.967 153 Q CA 1.494 57.356 55.803 0.098 0.000 0.832 153 Q CB -0.190 28.582 28.738 0.056 0.000 0.899 153 Q HN 0.945 nan 8.270 nan 0.000 0.442 154 T N -0.968 113.639 114.554 0.088 0.000 2.907 154 T HA 0.416 4.973 4.350 0.345 0.000 0.284 154 T C -0.117 174.439 174.700 -0.239 0.000 1.004 154 T CA -0.908 61.141 62.100 -0.085 0.000 1.063 154 T CB 1.340 70.136 68.868 -0.121 0.000 0.992 154 T HN 0.020 nan 8.240 nan 0.000 0.483 155 L N 2.789 123.663 121.223 -0.581 0.000 2.601 155 L HA 0.173 4.719 4.340 0.345 0.000 0.277 155 L C 0.105 176.717 176.870 -0.430 0.000 1.219 155 L CA 0.826 55.108 54.840 -0.931 0.000 0.915 155 L CB -0.100 41.481 42.059 -0.796 0.000 1.160 155 L HN 0.639 nan 8.230 nan 0.000 0.494 156 Q N 4.699 124.264 119.800 -0.391 0.000 2.257 156 Q HA 0.437 4.983 4.340 0.345 0.000 0.262 156 Q C -1.011 174.908 176.000 -0.135 0.000 0.997 156 Q CA -0.561 55.144 55.803 -0.163 0.000 0.873 156 Q CB 2.008 30.686 28.738 -0.101 0.000 1.312 156 Q HN 0.759 nan 8.270 nan 0.000 0.450 157 Q N -0.694 119.094 119.800 -0.020 0.000 2.397 157 Q HA 0.880 5.426 4.340 0.345 0.000 0.275 157 Q C -1.668 174.431 176.000 0.164 0.000 1.090 157 Q CA -1.113 54.706 55.803 0.027 0.000 0.809 157 Q CB 2.271 31.042 28.738 0.055 0.000 1.362 157 Q HN 0.531 nan 8.270 nan 0.000 0.431 158 A N 1.779 124.737 122.820 0.230 0.000 2.449 158 A HA 0.481 5.008 4.320 0.345 0.000 0.302 158 A C -2.070 175.650 177.584 0.227 0.000 1.048 158 A CA -0.669 51.514 52.037 0.243 0.000 0.708 158 A CB 1.304 20.380 19.000 0.126 0.000 1.274 158 A HN 0.722 nan 8.150 nan 0.000 0.410 159 Y N 2.664 122.950 120.300 -0.022 0.000 2.480 159 Y HA 0.535 5.291 4.550 0.344 0.000 0.341 159 Y C -0.686 175.102 175.900 -0.186 0.000 1.031 159 Y CA -0.262 57.601 58.100 -0.395 0.000 1.295 159 Y CB 0.341 38.596 38.460 -0.340 0.000 1.162 159 Y HN 0.472 nan 8.280 nan 0.000 0.523 160 L N 10.146 131.002 121.223 -0.613 0.000 2.454 160 L HA 0.366 4.913 4.340 0.345 0.000 0.258 160 L C -2.543 174.015 176.870 -0.520 0.000 1.025 160 L CA -2.061 52.542 54.840 -0.396 0.000 0.901 160 L CB 1.476 43.448 42.059 -0.145 0.000 1.210 160 L HN 0.528 nan 8.230 nan 0.000 0.457 161 P HA 0.097 nan 4.420 nan 0.000 0.271 161 P C 0.126 177.299 177.300 -0.212 0.000 1.218 161 P CA -0.151 62.700 63.100 -0.416 0.000 0.780 161 P CB 0.597 32.127 31.700 -0.284 0.000 0.901 162 T N -0.920 113.528 114.554 -0.176 0.000 2.856 162 T HA 0.269 4.826 4.350 0.345 0.000 0.306 162 T C -0.000 174.662 174.700 -0.062 0.000 1.062 162 T CA -0.407 61.628 62.100 -0.109 0.000 1.083 162 T CB 0.036 68.837 68.868 -0.111 0.000 0.984 162 T HN 0.099 nan 8.240 nan 0.000 0.542 163 V N 3.704 123.600 119.914 -0.030 0.000 2.407 163 V HA 0.316 4.642 4.120 0.345 0.000 0.291 163 V C 0.078 176.144 176.094 -0.047 0.000 1.018 163 V CA -1.092 61.180 62.300 -0.047 0.000 0.842 163 V CB 1.040 32.848 31.823 -0.024 0.000 0.996 163 V HN 1.156 nan 8.190 nan 0.000 0.426 164 D N 2.951 123.317 120.400 -0.057 0.000 2.363 164 D HA -0.077 4.770 4.640 0.345 0.000 0.240 164 D C 1.092 177.396 176.300 0.007 0.000 1.236 164 D CA -0.127 53.868 54.000 -0.009 0.000 0.927 164 D CB 0.646 41.445 40.800 -0.003 0.000 1.150 164 D HN 0.455 nan 8.370 nan 0.000 0.458 165 Y N 0.913 121.187 120.300 -0.044 0.000 2.128 165 Y HA -0.209 4.547 4.550 0.343 0.000 0.284 165 Y C 2.447 178.325 175.900 -0.036 0.000 1.154 165 Y CA 2.685 60.768 58.100 -0.029 0.000 1.149 165 Y CB -0.755 37.694 38.460 -0.018 0.000 0.976 165 Y HN 0.488 nan 8.280 nan 0.000 0.505 166 A N 0.395 123.145 122.820 -0.118 0.000 1.892 166 A HA -0.216 4.311 4.320 0.345 0.000 0.218 166 A C 2.314 179.750 177.584 -0.248 0.000 1.188 166 A CA 2.353 54.276 52.037 -0.190 0.000 0.631 166 A CB -1.172 17.795 19.000 -0.054 0.000 0.822 166 A HN 0.585 nan 8.150 nan 0.000 0.447 167 I N -1.443 118.976 120.570 -0.252 0.000 2.233 167 I HA -0.215 4.162 4.170 0.345 0.000 0.243 167 I C 2.619 178.420 176.117 -0.527 0.000 1.093 167 I CA 1.000 62.058 61.300 -0.402 0.000 1.380 167 I CB -0.406 37.317 38.000 -0.462 0.000 1.067 167 I HN 0.507 nan 8.210 nan 0.000 0.413 168 c N 0.977 119.362 118.600 -0.358 0.000 2.422 168 c HA -0.060 4.716 4.570 0.345 0.000 0.279 168 c C 2.297 176.388 174.090 0.002 0.000 1.305 168 c CA 1.091 57.335 56.329 -0.142 0.000 1.757 168 c CB -1.135 41.381 42.510 0.010 0.000 1.962 168 c HN 0.563 nan 8.230 nan 0.000 0.499 169 S N 0.552 116.122 115.700 -0.217 0.000 3.965 169 S HA 0.248 4.925 4.470 0.345 0.000 0.195 169 S C 1.057 175.597 174.600 -0.099 0.000 1.449 169 S CA 0.685 58.770 58.200 -0.193 0.000 0.965 169 S CB -0.238 62.594 63.200 -0.614 0.000 1.459 169 S HN 1.017 nan 8.310 nan 0.000 0.476 170 S N 0.328 116.060 115.700 0.052 0.000 2.607 170 S HA -0.373 4.303 4.470 0.345 0.000 0.333 170 S C 0.761 175.256 174.600 -0.175 0.000 1.308 170 S CA 1.927 60.094 58.200 -0.055 0.000 1.164 170 S CB -1.543 61.616 63.200 -0.068 0.000 0.646 170 S HN 0.777 nan 8.310 nan 0.000 0.505 171 Y N -0.719 119.530 120.300 -0.086 0.000 3.255 171 Y HA 0.450 5.206 4.550 0.343 0.000 0.254 171 Y C 2.021 177.815 175.900 -0.177 0.000 0.887 171 Y CA 0.207 58.232 58.100 -0.125 0.000 1.161 171 Y CB -0.709 37.748 38.460 -0.005 0.000 1.152 171 Y HN 0.203 nan 8.280 nan 0.000 0.513 172 W N 0.205 121.628 121.300 0.205 0.000 3.211 172 W HA 0.330 5.198 4.660 0.346 0.000 0.292 172 W C 1.291 177.862 176.519 0.086 0.000 1.268 172 W CA 0.743 58.169 57.345 0.134 0.000 1.702 172 W CB -0.194 29.363 29.460 0.161 0.000 1.092 172 W HN 0.662 nan 8.180 nan 0.000 0.643 173 G N 1.385 110.334 108.800 0.248 0.000 2.614 173 G HA2 -0.482 3.685 3.960 0.345 0.000 0.303 173 G HA3 -0.482 3.685 3.960 0.345 0.000 0.303 173 G C 1.223 176.209 174.900 0.143 0.000 1.270 173 G CA 1.406 46.592 45.100 0.143 0.000 0.988 173 G HN 0.436 nan 8.290 nan 0.000 0.551 174 S N -1.284 114.486 115.700 0.117 0.000 2.507 174 S HA -0.024 4.653 4.470 0.345 0.000 0.235 174 S C 2.120 176.796 174.600 0.126 0.000 0.988 174 S CA 2.281 60.544 58.200 0.105 0.000 0.944 174 S CB -0.445 62.799 63.200 0.073 0.000 0.762 174 S HN 0.966 nan 8.310 nan 0.000 0.526 175 T N 1.801 116.462 114.554 0.177 0.000 2.788 175 T HA 0.080 4.636 4.350 0.345 0.000 0.268 175 T C 0.717 175.508 174.700 0.151 0.000 1.044 175 T CA 0.846 63.043 62.100 0.162 0.000 1.139 175 T CB -0.265 68.782 68.868 0.298 0.000 0.867 175 T HN 0.272 nan 8.240 nan 0.000 0.454 176 V N 2.796 122.826 119.914 0.193 0.000 2.546 176 V HA 0.269 4.595 4.120 0.345 0.000 0.284 176 V C 0.133 176.366 176.094 0.232 0.000 1.050 176 V CA -0.370 62.023 62.300 0.155 0.000 0.981 176 V CB 1.249 33.135 31.823 0.106 0.000 0.990 176 V HN 0.186 nan 8.190 nan 0.000 0.474 177 K N 3.073 123.587 120.400 0.189 0.000 2.238 177 K HA 0.359 4.886 4.320 0.345 0.000 0.239 177 K C 0.677 177.314 176.600 0.062 0.000 0.987 177 K CA -0.937 55.440 56.287 0.151 0.000 0.857 177 K CB 0.891 33.400 32.500 0.015 0.000 1.154 177 K HN 0.440 nan 8.250 nan 0.000 0.439 178 N N 0.471 119.030 118.700 -0.235 0.000 2.520 178 N HA -0.132 4.815 4.740 0.345 0.000 0.185 178 N C 0.809 176.208 175.510 -0.185 0.000 1.068 178 N CA 1.061 53.864 53.050 -0.412 0.000 0.911 178 N CB 0.111 38.226 38.487 -0.619 0.000 0.961 178 N HN 0.529 nan 8.380 nan 0.000 0.446 179 S N -1.318 114.302 115.700 -0.133 0.000 2.650 179 S HA 0.191 4.867 4.470 0.345 0.000 0.219 179 S C 0.458 175.062 174.600 0.007 0.000 0.960 179 S CA -0.199 57.944 58.200 -0.095 0.000 0.925 179 S CB -0.262 62.842 63.200 -0.161 0.000 0.775 179 S HN 0.148 nan 8.310 nan 0.000 0.525 180 M N 0.873 120.479 119.600 0.010 0.000 2.716 180 M HA 0.561 5.247 4.480 0.345 0.000 0.307 180 M C -1.308 175.024 176.300 0.054 0.000 1.223 180 M CA -0.824 54.497 55.300 0.034 0.000 0.871 180 M CB 2.493 35.092 32.600 -0.003 0.000 1.739 180 M HN -0.140 nan 8.290 nan 0.000 0.475 181 V N 0.706 120.667 119.914 0.079 0.000 2.495 181 V HA 0.423 4.750 4.120 0.345 0.000 0.298 181 V C -0.797 175.388 176.094 0.151 0.000 1.031 181 V CA -0.806 61.547 62.300 0.089 0.000 0.871 181 V CB 1.643 33.491 31.823 0.040 0.000 0.988 181 V HN 0.953 nan 8.190 nan 0.000 0.432 182 c N 3.838 122.500 118.600 0.103 0.000 2.358 182 c HA 0.955 5.731 4.570 0.345 0.000 0.342 182 c C 0.530 174.706 174.090 0.144 0.000 1.234 182 c CA -0.446 55.964 56.329 0.134 0.000 1.969 182 c CB 0.572 43.150 42.510 0.112 0.000 2.346 182 c HN 1.060 nan 8.230 nan 0.000 0.525 183 A N 2.095 125.055 122.820 0.233 0.000 2.547 183 A HA 0.890 5.416 4.320 0.345 0.000 0.297 183 A C 0.077 177.743 177.584 0.137 0.000 1.056 183 A CA 0.484 52.591 52.037 0.116 0.000 0.688 183 A CB 0.877 19.873 19.000 -0.007 0.000 1.282 183 A HN 2.405 nan 8.150 nan 0.000 0.400 184 G N 0.982 109.809 108.800 0.046 0.000 2.603 184 G HA2 0.414 4.580 3.960 0.345 0.000 0.245 184 G HA3 0.414 4.580 3.960 0.345 0.000 0.245 184 G C 1.471 176.429 174.900 0.097 0.000 1.195 184 G CA 1.492 46.622 45.100 0.050 0.000 0.953 184 G HN 2.868 nan 8.290 nan 0.000 0.566 185 G N -0.124 108.738 108.800 0.103 0.000 2.143 185 G HA2 -0.045 4.121 3.960 0.345 0.000 0.248 185 G HA3 -0.045 4.121 3.960 0.345 0.000 0.248 185 G C 0.826 175.751 174.900 0.042 0.000 0.991 185 G CA 1.520 46.674 45.100 0.090 0.000 0.689 185 G HN 2.235 nan 8.290 nan 0.000 0.522 186 D N -0.045 120.380 120.400 0.041 0.000 2.355 186 D HA 0.328 5.175 4.640 0.345 0.000 0.218 186 D C 1.761 178.067 176.300 0.011 0.000 1.004 186 D CA 0.766 54.783 54.000 0.028 0.000 0.880 186 D CB -0.655 40.169 40.800 0.040 0.000 0.911 186 D HN 1.638 nan 8.370 nan 0.000 0.528 187 G N 0.967 109.770 108.800 0.005 0.000 2.149 187 G HA2 -0.336 3.830 3.960 0.345 0.000 0.235 187 G HA3 -0.336 3.830 3.960 0.345 0.000 0.235 187 G C 0.040 174.947 174.900 0.011 0.000 1.018 187 G CA -0.125 44.973 45.100 -0.004 0.000 0.728 187 G HN 0.461 nan 8.290 nan 0.000 0.508 188 R N 0.154 120.684 120.500 0.049 0.000 2.503 188 R HA 0.245 4.791 4.340 0.345 0.000 0.271 188 R C 0.823 177.157 176.300 0.057 0.000 0.960 188 R CA 1.583 57.718 56.100 0.058 0.000 1.104 188 R CB 0.097 30.438 30.300 0.069 0.000 0.879 188 R HN 1.212 nan 8.270 nan 0.000 0.420 189 S N -0.059 115.678 115.700 0.061 0.000 2.611 189 S HA 0.456 5.133 4.470 0.345 0.000 0.270 189 S C -0.249 174.388 174.600 0.061 0.000 1.131 189 S CA -0.738 57.500 58.200 0.064 0.000 0.826 189 S CB 1.261 64.494 63.200 0.056 0.000 1.095 189 S HN 0.740 nan 8.310 nan 0.000 0.461 190 G N -0.489 108.341 108.800 0.050 0.000 2.634 190 G HA2 0.552 4.719 3.960 0.345 0.000 0.255 190 G HA3 0.552 4.719 3.960 0.345 0.000 0.255 190 G C -0.196 174.725 174.900 0.035 0.000 1.205 190 G CA -0.094 45.024 45.100 0.031 0.000 0.884 190 G HN 1.263 nan 8.290 nan 0.000 0.549 191 c N -1.082 117.549 118.600 0.053 0.000 3.320 191 c HA 0.531 5.308 4.570 0.345 0.000 0.335 191 c C -0.222 173.926 174.090 0.096 0.000 1.430 191 c CA -0.692 55.679 56.329 0.070 0.000 1.271 191 c CB 1.401 43.953 42.510 0.070 0.000 1.609 191 c HN 0.898 nan 8.230 nan 0.000 0.457 192 Q N 0.950 120.813 119.800 0.106 0.000 2.398 192 Q HA 0.385 4.931 4.340 0.345 0.000 0.329 192 Q C 1.048 177.151 176.000 0.172 0.000 1.079 192 Q CA 2.461 58.344 55.803 0.133 0.000 1.041 192 Q CB -0.002 28.808 28.738 0.121 0.000 1.084 192 Q HN 1.874 nan 8.270 nan 0.000 0.386 193 G N 3.786 112.710 108.800 0.206 0.000 2.213 193 G HA2 -0.221 3.946 3.960 0.345 0.000 0.226 193 G HA3 -0.221 3.946 3.960 0.345 0.000 0.226 193 G C 0.517 175.628 174.900 0.352 0.000 0.992 193 G CA 0.227 45.510 45.100 0.304 0.000 0.632 193 G HN 0.660 nan 8.290 nan 0.000 0.511 194 D N 0.939 121.471 120.400 0.220 0.000 2.305 194 D HA 0.174 5.020 4.640 0.345 0.000 0.206 194 D C 1.468 177.845 176.300 0.127 0.000 0.974 194 D CA 0.761 54.864 54.000 0.173 0.000 0.871 194 D CB 0.020 40.880 40.800 0.101 0.000 0.947 194 D HN 0.355 nan 8.370 nan 0.000 0.516 195 S N -0.575 115.194 115.700 0.116 0.000 2.561 195 S HA 0.252 4.929 4.470 0.345 0.000 0.294 195 S C 1.568 176.161 174.600 -0.011 0.000 1.294 195 S CA 0.929 59.171 58.200 0.069 0.000 1.055 195 S CB 0.824 64.123 63.200 0.165 0.000 0.819 195 S HN 0.490 nan 8.310 nan 0.000 0.503 196 G N 2.166 110.929 108.800 -0.062 0.000 2.284 196 G HA2 -0.210 3.957 3.960 0.345 0.000 0.247 196 G HA3 -0.210 3.957 3.960 0.345 0.000 0.247 196 G C 0.478 175.381 174.900 0.005 0.000 1.012 196 G CA 0.118 45.173 45.100 -0.074 0.000 0.618 196 G HN 1.137 nan 8.290 nan 0.000 0.521 197 G N 1.014 109.844 108.800 0.050 0.000 2.621 197 G HA2 0.601 4.768 3.960 0.345 0.000 0.271 197 G HA3 0.601 4.768 3.960 0.345 0.000 0.271 197 G C -1.964 172.944 174.900 0.013 0.000 1.236 197 G CA -0.186 44.947 45.100 0.056 0.000 0.958 197 G HN 0.400 nan 8.290 nan 0.000 0.512 198 P HA 0.281 nan 4.420 nan 0.000 0.281 198 P C -1.006 176.072 177.300 -0.370 0.000 1.249 198 P CA -0.556 62.366 63.100 -0.298 0.000 0.810 198 P CB 1.855 33.179 31.700 -0.626 0.000 1.008 199 L N 4.035 125.007 121.223 -0.418 0.000 2.280 199 L HA 0.354 4.900 4.340 0.345 0.000 0.287 199 L C -0.192 176.440 176.870 -0.395 0.000 1.023 199 L CA -0.386 54.129 54.840 -0.542 0.000 0.819 199 L CB 0.071 41.528 42.059 -1.004 0.000 1.212 199 L HN 0.347 nan 8.230 nan 0.000 0.420 200 H N 4.447 123.435 119.070 -0.136 0.000 2.552 200 H HA 0.383 5.142 4.556 0.338 0.000 0.311 200 H C -0.808 174.679 175.328 0.265 0.000 1.071 200 H CA -0.536 55.569 56.048 0.095 0.000 1.307 200 H CB 1.099 30.859 29.762 -0.003 0.000 1.416 200 H HN 0.582 nan 8.280 nan 0.000 0.464 201 c N 4.105 122.939 118.600 0.389 0.000 2.455 201 c HA 0.201 4.978 4.570 0.345 0.000 0.320 201 c C 0.289 174.418 174.090 0.065 0.000 1.226 201 c CA -0.931 55.485 56.329 0.145 0.000 1.569 201 c CB 1.298 43.647 42.510 -0.269 0.000 2.200 201 c HN 0.641 nan 8.230 nan 0.000 0.491 202 L N 4.325 125.446 121.223 -0.169 0.000 2.315 202 L HA 0.640 5.186 4.340 0.345 0.000 0.283 202 L C -0.543 176.201 176.870 -0.210 0.000 1.089 202 L CA 0.627 55.191 54.840 -0.460 0.000 0.833 202 L CB 0.404 42.089 42.059 -0.624 0.000 1.170 202 L HN 0.561 nan 8.230 nan 0.000 0.442 203 V N 5.414 125.249 119.914 -0.132 0.000 2.525 203 V HA 0.401 4.727 4.120 0.345 0.000 0.299 203 V C -0.034 176.038 176.094 -0.035 0.000 1.034 203 V CA -0.999 61.266 62.300 -0.058 0.000 0.863 203 V CB 1.542 33.374 31.823 0.015 0.000 0.999 203 V HN 0.795 nan 8.190 nan 0.000 0.423 204 N N 3.788 122.467 118.700 -0.035 0.000 2.727 204 N HA -0.228 4.719 4.740 0.345 0.000 0.249 204 N C 1.234 176.726 175.510 -0.030 0.000 1.048 204 N CA 1.569 54.605 53.050 -0.023 0.000 0.714 204 N CB -0.879 37.605 38.487 -0.004 0.000 0.959 204 N HN 1.623 nan 8.380 nan 0.000 0.544 205 G N -0.861 107.904 108.800 -0.058 0.000 2.179 205 G HA2 -0.354 3.813 3.960 0.345 0.000 0.260 205 G HA3 -0.354 3.813 3.960 0.345 0.000 0.260 205 G C -0.180 174.680 174.900 -0.066 0.000 0.977 205 G CA 0.801 45.865 45.100 -0.061 0.000 0.641 205 G HN 0.688 nan 8.290 nan 0.000 0.533 206 Q N -0.440 119.324 119.800 -0.061 0.000 2.340 206 Q HA 0.607 5.154 4.340 0.345 0.000 0.268 206 Q C -0.914 175.083 176.000 -0.005 0.000 1.031 206 Q CA -1.031 54.774 55.803 0.002 0.000 0.804 206 Q CB 1.197 29.962 28.738 0.045 0.000 1.286 206 Q HN 0.226 nan 8.270 nan 0.000 0.448 207 Y N 1.075 121.455 120.300 0.134 0.000 2.359 207 Y HA 0.444 5.204 4.550 0.350 0.000 0.330 207 Y C 0.348 176.383 175.900 0.225 0.000 1.143 207 Y CA 0.410 58.640 58.100 0.217 0.000 1.318 207 Y CB 1.389 40.028 38.460 0.299 0.000 1.234 207 Y HN 0.655 nan 8.280 nan 0.000 0.522 208 A N 2.194 125.265 122.820 0.419 0.000 2.469 208 A HA 0.723 5.249 4.320 0.345 0.000 0.299 208 A C -1.456 176.341 177.584 0.354 0.000 1.098 208 A CA -0.827 51.406 52.037 0.328 0.000 0.737 208 A CB 1.060 20.194 19.000 0.223 0.000 1.312 208 A HN 0.445 nan 8.150 nan 0.000 0.414 209 V N 3.167 123.187 119.914 0.177 0.000 2.356 209 V HA 0.150 4.477 4.120 0.345 0.000 0.258 209 V C 0.868 176.959 176.094 -0.005 0.000 1.065 209 V CA 0.062 62.397 62.300 0.059 0.000 0.935 209 V CB -0.468 31.355 31.823 0.001 0.000 1.061 209 V HN 0.999 nan 8.190 nan 0.000 0.484 210 H N 3.143 122.172 119.070 -0.068 0.000 2.544 210 H HA 0.226 4.987 4.556 0.342 0.000 0.269 210 H C 1.122 176.393 175.328 -0.094 0.000 0.970 210 H CA 0.731 56.738 56.048 -0.069 0.000 1.219 210 H CB 1.240 30.952 29.762 -0.083 0.000 1.421 210 H HN 0.680 nan 8.280 nan 0.000 0.555 211 G N 0.432 109.192 108.800 -0.067 0.000 2.612 211 G HA2 0.446 4.612 3.960 0.345 0.000 0.298 211 G HA3 0.446 4.612 3.960 0.345 0.000 0.298 211 G C -1.345 173.578 174.900 0.039 0.000 1.336 211 G CA -0.357 44.716 45.100 -0.046 0.000 0.953 211 G HN -0.022 nan 8.290 nan 0.000 0.482 212 V N 1.324 121.320 119.914 0.136 0.000 2.357 212 V HA 0.335 4.662 4.120 0.345 0.000 0.284 212 V C 0.467 176.660 176.094 0.166 0.000 1.018 212 V CA -0.647 61.716 62.300 0.104 0.000 0.841 212 V CB 1.368 33.185 31.823 -0.010 0.000 0.991 212 V HN 0.814 nan 8.190 nan 0.000 0.437 213 T N 3.628 118.291 114.554 0.181 0.000 2.831 213 T HA 0.046 4.603 4.350 0.345 0.000 0.291 213 T C 1.037 175.672 174.700 -0.109 0.000 0.981 213 T CA 0.845 62.895 62.100 -0.083 0.000 1.174 213 T CB 0.923 69.762 68.868 -0.048 0.000 0.929 213 T HN 0.830 nan 8.240 nan 0.000 0.532 214 S N 2.523 118.083 115.700 -0.235 0.000 2.979 214 S HA 0.455 5.131 4.470 0.345 0.000 0.243 214 S C -0.097 174.578 174.600 0.125 0.000 1.036 214 S CA -0.368 57.845 58.200 0.022 0.000 0.846 214 S CB 0.204 63.421 63.200 0.029 0.000 0.806 214 S HN 0.684 nan 8.310 nan 0.000 0.568 215 F N -0.005 119.818 119.950 -0.212 0.000 2.686 215 F HA 0.714 5.446 4.527 0.342 0.000 0.311 215 F C -0.089 175.618 175.800 -0.155 0.000 1.128 215 F CA -0.563 57.330 58.000 -0.179 0.000 0.946 215 F CB 1.282 40.168 39.000 -0.191 0.000 1.336 215 F HN 0.026 nan 8.300 nan 0.000 0.457 216 V N -0.620 119.439 119.914 0.243 0.000 5.031 216 V HA 0.549 4.876 4.120 0.345 0.000 0.141 216 V C 1.083 177.523 176.094 0.577 0.000 0.996 216 V CA -0.165 62.337 62.300 0.337 0.000 1.362 216 V CB 0.230 32.154 31.823 0.168 0.000 2.079 216 V HN 0.836 nan 8.190 nan 0.000 0.492 217 R N -0.486 120.103 120.500 0.149 0.000 2.254 217 R HA 0.480 5.027 4.340 0.345 0.000 0.193 217 R C 2.157 178.483 176.300 0.044 0.000 0.929 217 R CA 0.447 56.595 56.100 0.079 0.000 1.038 217 R CB 0.161 30.493 30.300 0.052 0.000 1.009 217 R HN 0.486 nan 8.270 nan 0.000 0.512 218 L N -0.111 121.125 121.223 0.022 0.000 2.217 218 L HA 0.047 4.594 4.340 0.345 0.000 0.211 218 L C 0.954 177.829 176.870 0.009 0.000 1.107 218 L CA 0.726 55.565 54.840 -0.002 0.000 0.783 218 L CB 0.080 42.117 42.059 -0.037 0.000 0.919 218 L HN 0.271 nan 8.230 nan 0.000 0.442 219 G N -3.107 105.709 108.800 0.027 0.000 2.321 219 G HA2 0.002 4.168 3.960 0.345 0.000 0.298 219 G HA3 0.002 4.168 3.960 0.345 0.000 0.298 219 G C -0.761 174.169 174.900 0.051 0.000 1.385 219 G CA -0.550 44.569 45.100 0.033 0.000 0.856 219 G HN -0.201 nan 8.290 nan 0.000 0.584 220 c N 0.320 118.951 118.600 0.051 0.000 2.507 220 c HA 0.535 5.311 4.570 0.345 0.000 0.301 220 c C 0.572 174.694 174.090 0.052 0.000 1.351 220 c CA 0.342 56.708 56.329 0.061 0.000 1.650 220 c CB -2.456 40.088 42.510 0.057 0.000 1.676 220 c HN 0.989 nan 8.230 nan 0.000 0.594 221 V N -0.572 119.335 119.914 -0.011 0.000 2.323 221 V HA -0.022 4.304 4.120 0.345 0.000 0.272 221 V C -0.043 176.000 176.094 -0.085 0.000 1.806 221 V CA -0.590 61.676 62.300 -0.056 0.000 0.734 221 V CB -0.472 31.300 31.823 -0.085 0.000 1.276 221 V HN 0.303 nan 8.190 nan 0.000 0.470 222 T N 6.114 120.609 114.554 -0.098 0.000 2.902 222 T HA 0.343 4.900 4.350 0.345 0.000 0.301 222 T C 1.005 175.567 174.700 -0.230 0.000 1.012 222 T CA 0.813 62.840 62.100 -0.123 0.000 1.151 222 T CB 0.160 68.964 68.868 -0.107 0.000 0.946 222 T HN 0.856 nan 8.240 nan 0.000 0.542 223 R N 0.314 120.646 120.500 -0.280 0.000 3.951 223 R HA -0.128 4.418 4.340 0.345 0.000 0.352 223 R C -0.416 175.612 176.300 -0.454 0.000 1.178 223 R CA 0.747 56.492 56.100 -0.592 0.000 0.949 223 R CB -0.837 28.917 30.300 -0.911 0.000 1.452 223 R HN 0.430 nan 8.270 nan 0.000 0.540 224 K N 0.636 120.871 120.400 -0.275 0.000 2.682 224 K HA 0.268 4.795 4.320 0.345 0.000 0.189 224 K C -2.406 174.287 176.600 0.154 0.000 1.062 224 K CA -1.640 54.451 56.287 -0.327 0.000 0.997 224 K CB 1.494 33.703 32.500 -0.485 0.000 1.405 224 K HN 0.057 nan 8.250 nan 0.000 0.588 225 P HA -0.008 nan 4.420 nan 0.000 0.270 225 P C -0.132 177.368 177.300 0.334 0.000 1.223 225 P CA -0.008 63.288 63.100 0.326 0.000 0.785 225 P CB 0.406 32.301 31.700 0.326 0.000 0.923 226 T N 0.967 115.599 114.554 0.131 0.000 2.928 226 T HA 0.181 4.738 4.350 0.345 0.000 0.305 226 T C 0.316 174.777 174.700 -0.397 0.000 1.035 226 T CA -0.006 62.003 62.100 -0.152 0.000 1.145 226 T CB -0.002 68.742 68.868 -0.206 0.000 0.963 226 T HN 0.106 nan 8.240 nan 0.000 0.545 227 V N 4.206 123.606 119.914 -0.858 0.000 2.459 227 V HA 0.600 4.927 4.120 0.345 0.000 0.295 227 V C -0.643 174.849 176.094 -1.003 0.000 1.029 227 V CA -0.801 60.916 62.300 -0.971 0.000 0.874 227 V CB 0.986 31.742 31.823 -1.779 0.000 0.985 227 V HN 0.715 nan 8.190 nan 0.000 0.438 228 F N 0.503 120.252 119.950 -0.334 0.000 2.546 228 F HA 0.513 5.238 4.527 0.331 0.000 0.320 228 F C 0.762 176.479 175.800 -0.139 0.000 1.076 228 F CA -0.830 57.053 58.000 -0.194 0.000 0.928 228 F CB 1.665 40.588 39.000 -0.127 0.000 1.189 228 F HN 0.323 nan 8.300 nan 0.000 0.465 229 T N 1.842 116.437 114.554 0.067 0.000 2.902 229 T HA 0.079 4.635 4.350 0.345 0.000 0.301 229 T C 0.292 175.054 174.700 0.104 0.000 1.012 229 T CA -0.238 61.883 62.100 0.036 0.000 1.151 229 T CB 0.118 68.925 68.868 -0.102 0.000 0.946 229 T HN 0.479 nan 8.240 nan 0.000 0.542 230 R N 3.710 124.301 120.500 0.152 0.000 2.291 230 R HA 0.199 4.746 4.340 0.345 0.000 0.333 230 R C 1.031 177.453 176.300 0.205 0.000 1.082 230 R CA -0.293 55.890 56.100 0.140 0.000 0.948 230 R CB -0.115 30.237 30.300 0.087 0.000 1.009 230 R HN 0.529 nan 8.270 nan 0.000 0.460 231 V N 3.041 123.030 119.914 0.124 0.000 2.380 231 V HA -0.304 4.023 4.120 0.345 0.000 0.251 231 V C 2.172 178.343 176.094 0.128 0.000 1.063 231 V CA 2.365 64.743 62.300 0.130 0.000 1.055 231 V CB -0.470 31.365 31.823 0.021 0.000 0.657 231 V HN 0.940 nan 8.190 nan 0.000 0.455 232 S N 0.705 116.421 115.700 0.028 0.000 2.507 232 S HA -0.006 4.670 4.470 0.345 0.000 0.235 232 S C 1.847 176.437 174.600 -0.015 0.000 0.988 232 S CA 1.003 59.196 58.200 -0.012 0.000 0.944 232 S CB -0.313 62.859 63.200 -0.046 0.000 0.762 232 S HN 0.584 nan 8.310 nan 0.000 0.526 233 A N -0.085 122.716 122.820 -0.032 0.000 2.167 233 A HA 0.291 4.818 4.320 0.345 0.000 0.214 233 A C 1.145 178.474 177.584 -0.425 0.000 1.151 233 A CA 0.371 52.253 52.037 -0.258 0.000 0.735 233 A CB -0.488 18.271 19.000 -0.402 0.000 0.802 233 A HN 0.656 nan 8.150 nan 0.000 0.467 234 Y N -1.141 119.199 120.300 0.067 0.000 2.612 234 Y HA 0.251 5.013 4.550 0.353 0.000 0.250 234 Y C 1.561 177.583 175.900 0.203 0.000 1.175 234 Y CA -0.884 57.321 58.100 0.174 0.000 1.205 234 Y CB 0.325 38.900 38.460 0.191 0.000 1.201 234 Y HN 0.121 nan 8.280 nan 0.000 0.532 235 I N -0.518 120.160 120.570 0.180 0.000 2.163 235 I HA -0.296 4.081 4.170 0.345 0.000 0.243 235 I C 2.091 178.264 176.117 0.093 0.000 1.085 235 I CA 1.441 62.808 61.300 0.110 0.000 1.347 235 I CB -1.229 36.795 38.000 0.040 0.000 1.044 235 I HN 0.131 nan 8.210 nan 0.000 0.408 236 S N -0.206 115.551 115.700 0.095 0.000 2.368 236 S HA -0.231 4.445 4.470 0.345 0.000 0.225 236 S C 1.680 176.338 174.600 0.097 0.000 1.030 236 S CA 1.319 59.560 58.200 0.068 0.000 0.999 236 S CB -0.525 62.709 63.200 0.057 0.000 0.844 236 S HN 0.600 nan 8.310 nan 0.000 0.459 237 W N 2.361 123.688 121.300 0.045 0.000 2.333 237 W HA -0.123 4.738 4.660 0.335 0.000 0.316 237 W C 1.707 178.224 176.519 -0.003 0.000 1.215 237 W CA 1.172 58.553 57.345 0.060 0.000 1.278 237 W CB -0.620 28.980 29.460 0.233 0.000 1.154 237 W HN 0.185 nan 8.180 nan 0.000 0.486 238 I N 1.119 121.688 120.570 -0.002 0.000 2.118 238 I HA -0.447 3.929 4.170 0.345 0.000 0.241 238 I C 2.221 178.090 176.117 -0.412 0.000 1.070 238 I CA 1.929 63.047 61.300 -0.303 0.000 1.327 238 I CB -0.895 37.085 38.000 -0.033 0.000 1.034 238 I HN 0.069 nan 8.210 nan 0.000 0.405 239 N N 0.910 119.469 118.700 -0.236 0.000 2.120 239 N HA -0.160 4.786 4.740 0.345 0.000 0.188 239 N C 1.577 176.924 175.510 -0.271 0.000 1.024 239 N CA 1.222 54.137 53.050 -0.226 0.000 0.852 239 N CB -0.641 37.773 38.487 -0.122 0.000 1.003 239 N HN 0.349 nan 8.380 nan 0.000 0.424 240 N N 0.471 119.008 118.700 -0.271 0.000 2.120 240 N HA -0.079 4.867 4.740 0.345 0.000 0.188 240 N C 1.845 177.133 175.510 -0.369 0.000 1.024 240 N CA 0.568 53.459 53.050 -0.266 0.000 0.852 240 N CB -0.536 37.825 38.487 -0.211 0.000 1.003 240 N HN 0.046 nan 8.380 nan 0.000 0.424 241 V N 1.547 121.099 119.914 -0.603 0.000 2.307 241 V HA -0.139 4.187 4.120 0.345 0.000 0.245 241 V C 2.239 177.980 176.094 -0.589 0.000 1.045 241 V CA 1.154 63.068 62.300 -0.644 0.000 1.024 241 V CB -0.371 30.860 31.823 -0.986 0.000 0.651 241 V HN 0.220 nan 8.190 nan 0.000 0.449 242 I N 0.458 120.583 120.570 -0.741 0.000 2.286 242 I HA -0.214 4.162 4.170 0.345 0.000 0.248 242 I C 2.578 178.523 176.117 -0.287 0.000 1.115 242 I CA 1.448 62.291 61.300 -0.760 0.000 1.392 242 I CB -0.499 37.020 38.000 -0.801 0.000 1.065 242 I HN 0.287 nan 8.210 nan 0.000 0.418 243 A N 0.331 123.009 122.820 -0.236 0.000 2.014 243 A HA -0.146 4.381 4.320 0.345 0.000 0.218 243 A C 2.318 179.858 177.584 -0.073 0.000 1.163 243 A CA 1.762 53.727 52.037 -0.120 0.000 0.652 243 A CB -0.501 18.430 19.000 -0.114 0.000 0.808 243 A HN 0.508 nan 8.150 nan 0.000 0.449 244 S N -1.026 114.618 115.700 -0.093 0.000 2.556 244 S HA 0.186 4.863 4.470 0.345 0.000 0.216 244 S C 0.485 175.093 174.600 0.012 0.000 0.970 244 S CA -0.525 57.648 58.200 -0.045 0.000 0.912 244 S CB -0.087 63.072 63.200 -0.067 0.000 0.790 244 S HN 0.481 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.740 118.700 0.066 0.000 1.763 245 N HA 0.000 4.947 4.740 0.345 0.000 0.220 245 N CA 0.000 53.170 53.050 0.200 0.000 0.885 245 N CB 0.000 38.711 38.487 0.373 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667