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 1gwa_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 0.000 176.122 176.094 0.047 0.000 1.182 16 V CA 0.000 62.326 62.300 0.043 0.000 1.235 16 V CB 0.000 31.834 31.823 0.019 0.000 1.184 17 V N 3.200 123.144 119.914 0.051 0.000 2.509 17 V HA 0.703 5.032 4.120 0.348 0.000 0.284 17 V C 1.317 177.442 176.094 0.053 0.000 1.047 17 V CA 0.870 63.200 62.300 0.050 0.000 0.952 17 V CB 1.242 33.093 31.823 0.048 0.000 0.988 17 V HN 1.641 nan 8.190 nan 0.000 0.469 18 G N 3.450 112.282 108.800 0.052 0.000 2.221 18 G HA2 -0.141 4.028 3.960 0.348 0.000 0.265 18 G HA3 -0.141 4.028 3.960 0.348 0.000 0.265 18 G C 0.449 175.393 174.900 0.073 0.000 1.041 18 G CA 0.198 45.333 45.100 0.059 0.000 0.807 18 G HN 1.319 nan 8.290 nan 0.000 0.502 19 G N -1.241 107.599 108.800 0.067 0.000 2.568 19 G HA2 0.935 5.104 3.960 0.348 0.000 0.293 19 G HA3 0.935 5.104 3.960 0.348 0.000 0.293 19 G C 0.142 175.089 174.900 0.079 0.000 1.347 19 G CA 0.498 45.647 45.100 0.082 0.000 1.039 19 G HN 1.426 nan 8.290 nan 0.000 0.523 20 T N -2.718 111.888 114.554 0.087 0.000 2.903 20 T HA 0.522 5.081 4.350 0.348 0.000 0.299 20 T C -0.570 174.170 174.700 0.067 0.000 1.093 20 T CA -0.719 61.426 62.100 0.076 0.000 1.002 20 T CB 2.241 71.163 68.868 0.090 0.000 1.127 20 T HN 0.605 nan 8.240 nan 0.000 0.488 21 E N 0.999 121.237 120.200 0.062 0.000 2.415 21 E HA 0.424 4.983 4.350 0.348 0.000 0.263 21 E C 0.350 177.012 176.600 0.103 0.000 0.995 21 E CA -0.608 55.835 56.400 0.072 0.000 0.915 21 E CB 0.489 30.244 29.700 0.093 0.000 0.951 21 E HN 0.874 nan 8.360 nan 0.000 0.449 22 A N 4.844 127.746 122.820 0.138 0.000 2.386 22 A HA 0.071 4.600 4.320 0.348 0.000 0.248 22 A C 0.146 177.807 177.584 0.128 0.000 1.082 22 A CA -0.409 51.730 52.037 0.170 0.000 0.789 22 A CB 0.576 19.752 19.000 0.293 0.000 1.025 22 A HN 0.717 nan 8.150 nan 0.000 0.490 23 Q N 0.342 120.128 119.800 -0.023 0.000 2.364 23 Q HA 0.050 4.599 4.340 0.348 0.000 0.267 23 Q C 1.161 177.074 176.000 -0.144 0.000 0.999 23 Q CA 0.003 55.742 55.803 -0.106 0.000 0.886 23 Q CB 0.729 29.362 28.738 -0.176 0.000 1.243 23 Q HN 0.839 nan 8.270 nan 0.000 0.415 24 R N 1.905 122.241 120.500 -0.274 0.000 2.154 24 R HA -0.224 4.324 4.340 0.348 0.000 0.248 24 R C 0.826 177.113 176.300 -0.022 0.000 1.155 24 R CA 2.132 58.057 56.100 -0.292 0.000 0.979 24 R CB 0.171 30.309 30.300 -0.271 0.000 0.869 24 R HN 0.623 nan 8.270 nan 0.000 0.452 25 N N -1.490 117.148 118.700 -0.103 0.000 2.214 25 N HA 0.058 5.006 4.740 0.348 0.000 0.214 25 N C 0.686 176.020 175.510 -0.294 0.000 1.132 25 N CA -0.054 52.900 53.050 -0.161 0.000 0.856 25 N CB 0.640 38.979 38.487 -0.247 0.000 1.020 25 N HN -0.118 nan 8.380 nan 0.000 0.509 26 S N -0.214 115.224 115.700 -0.436 0.000 2.345 26 S HA 0.007 4.686 4.470 0.348 0.000 0.220 26 S C -0.208 173.750 174.600 -1.071 0.000 1.031 26 S CA 0.823 58.456 58.200 -0.945 0.000 0.996 26 S CB -0.171 62.195 63.200 -1.390 0.000 0.882 26 S HN 0.627 nan 8.310 nan 0.000 0.445 27 W N 1.999 123.176 121.300 -0.205 0.000 1.993 27 W HA 0.387 5.259 4.660 0.353 0.000 0.288 27 W C -2.191 174.308 176.519 -0.033 0.000 0.844 27 W CA -1.713 55.509 57.345 -0.205 0.000 2.039 27 W CB 0.318 29.617 29.460 -0.268 0.000 2.270 27 W HN 0.166 nan 8.180 nan 0.000 0.389 28 P HA -0.148 nan 4.420 nan 0.000 0.230 28 P C 1.425 178.824 177.300 0.164 0.000 1.158 28 P CA 1.396 64.574 63.100 0.129 0.000 0.769 28 P CB 0.205 31.928 31.700 0.039 0.000 0.807 29 S N -2.120 113.701 115.700 0.202 0.000 2.548 29 S HA 0.027 4.706 4.470 0.348 0.000 0.215 29 S C 1.044 175.772 174.600 0.213 0.000 0.976 29 S CA -0.336 57.979 58.200 0.192 0.000 0.908 29 S CB -0.659 62.659 63.200 0.197 0.000 0.781 29 S HN 0.042 nan 8.310 nan 0.000 0.519 30 Q N 1.984 121.939 119.800 0.257 0.000 2.313 30 Q HA 0.495 5.043 4.340 0.348 0.000 0.266 30 Q C -0.428 175.741 176.000 0.281 0.000 0.989 30 Q CA -0.276 55.673 55.803 0.244 0.000 0.890 30 Q CB 0.404 29.261 28.738 0.199 0.000 1.200 30 Q HN 0.612 nan 8.270 nan 0.000 0.396 31 I N -0.252 120.492 120.570 0.290 0.000 2.846 31 I HA 0.664 5.042 4.170 0.348 0.000 0.307 31 I C -0.759 175.593 176.117 0.392 0.000 1.053 31 I CA -0.779 60.689 61.300 0.280 0.000 1.050 31 I CB 2.423 40.507 38.000 0.140 0.000 1.239 31 I HN 0.452 nan 8.210 nan 0.000 0.439 32 S N 3.822 119.648 115.700 0.210 0.000 2.438 32 S HA 0.657 5.336 4.470 0.348 0.000 0.316 32 S C -0.859 173.756 174.600 0.025 0.000 1.084 32 S CA -0.537 57.722 58.200 0.099 0.000 1.107 32 S CB 0.409 63.425 63.200 -0.307 0.000 0.981 32 S HN 0.702 nan 8.310 nan 0.000 0.466 33 L N 5.926 127.146 121.223 -0.005 0.000 2.264 33 L HA 0.545 5.093 4.340 0.348 0.000 0.289 33 L C -0.407 176.423 176.870 -0.065 0.000 1.044 33 L CA 0.464 55.287 54.840 -0.029 0.000 0.807 33 L CB 1.049 43.096 42.059 -0.021 0.000 1.192 33 L HN 0.739 nan 8.230 nan 0.000 0.425 34 Q N 4.364 124.182 119.800 0.029 0.000 2.413 34 Q HA 0.473 5.021 4.340 0.348 0.000 0.276 34 Q C -1.735 174.469 176.000 0.339 0.000 1.099 34 Q CA -0.784 55.081 55.803 0.103 0.000 0.814 34 Q CB 2.778 31.569 28.738 0.089 0.000 1.379 34 Q HN 0.655 nan 8.270 nan 0.000 0.436 35 Y N -2.101 118.372 120.300 0.288 0.000 2.462 35 Y HA 0.356 5.105 4.550 0.332 0.000 0.346 35 Y C 0.992 176.923 175.900 0.052 0.000 0.976 35 Y CA -0.799 57.440 58.100 0.232 0.000 1.044 35 Y CB 1.209 39.717 38.460 0.080 0.000 1.230 35 Y HN 0.725 nan 8.280 nan 0.000 0.455 36 S N 0.650 116.264 115.700 -0.143 0.000 2.462 36 S HA -0.283 4.396 4.470 0.348 0.000 0.255 36 S C 0.776 175.287 174.600 -0.148 0.000 1.058 36 S CA 1.523 59.649 58.200 -0.123 0.000 1.019 36 S CB -1.384 61.774 63.200 -0.068 0.000 0.801 36 S HN 0.941 nan 8.310 nan 0.000 0.491 37 S N -0.756 114.832 115.700 -0.186 0.000 2.718 37 S HA 0.748 5.426 4.470 0.348 0.000 0.292 37 S C -0.965 173.409 174.600 -0.376 0.000 1.125 37 S CA -1.126 56.981 58.200 -0.156 0.000 1.013 37 S CB 0.381 63.536 63.200 -0.074 0.000 1.192 37 S HN 0.506 nan 8.310 nan 0.000 0.535 38 W N -0.602 120.616 121.300 -0.136 0.000 2.998 38 W HA 0.707 5.573 4.660 0.343 0.000 0.335 38 W C -0.475 175.892 176.519 -0.254 0.000 1.110 38 W CA -0.582 56.649 57.345 -0.189 0.000 1.230 38 W CB 2.133 31.517 29.460 -0.127 0.000 1.405 38 W HN 0.964 nan 8.180 nan 0.000 0.493 39 A N 1.821 124.484 122.820 -0.263 0.000 2.342 39 A HA 0.531 5.060 4.320 0.348 0.000 0.323 39 A C -1.335 176.098 177.584 -0.251 0.000 1.125 39 A CA -0.767 51.063 52.037 -0.345 0.000 0.785 39 A CB 0.575 19.192 19.000 -0.639 0.000 1.221 39 A HN 0.765 nan 8.150 nan 0.000 0.463 40 H N 0.960 119.941 119.070 -0.149 0.000 2.764 40 H HA 0.409 5.110 4.556 0.242 0.000 0.341 40 H C 0.853 176.213 175.328 0.053 0.000 1.072 40 H CA 1.465 57.471 56.048 -0.070 0.000 1.444 40 H CB 1.213 30.900 29.762 -0.125 0.000 1.458 40 H HN 0.570 nan 8.280 nan 0.000 0.572 41 T N 2.786 117.090 114.554 -0.417 0.000 2.980 41 T HA 0.254 4.812 4.350 0.348 0.000 0.252 41 T C -0.462 174.091 174.700 -0.245 0.000 0.962 41 T CA 0.467 62.508 62.100 -0.098 0.000 0.932 41 T CB 0.134 69.166 68.868 0.274 0.000 1.188 41 T HN 0.621 nan 8.240 nan 0.000 0.500 42 c N -0.167 118.127 118.600 -0.510 0.000 3.321 42 c HA 0.779 5.558 4.570 0.348 0.000 0.329 42 c C 0.711 174.780 174.090 -0.035 0.000 1.394 42 c CA -0.955 55.268 56.329 -0.177 0.000 1.291 42 c CB 1.175 43.630 42.510 -0.091 0.000 1.606 42 c HN 0.548 nan 8.230 nan 0.000 0.463 43 G N -0.355 108.538 108.800 0.155 0.000 2.557 43 G HA2 0.796 4.965 3.960 0.348 0.000 0.302 43 G HA3 0.796 4.965 3.960 0.348 0.000 0.302 43 G C -0.321 174.654 174.900 0.125 0.000 1.311 43 G CA 0.188 45.440 45.100 0.253 0.000 1.030 43 G HN 1.470 nan 8.290 nan 0.000 0.509 44 G N -2.272 106.611 108.800 0.139 0.000 2.523 44 G HA2 0.522 4.690 3.960 0.348 0.000 0.291 44 G HA3 0.522 4.690 3.960 0.348 0.000 0.291 44 G C -1.391 173.573 174.900 0.107 0.000 1.450 44 G CA -0.396 44.759 45.100 0.092 0.000 0.790 44 G HN 0.665 nan 8.290 nan 0.000 0.496 45 T N 0.886 115.494 114.554 0.089 0.000 2.809 45 T HA 0.435 4.994 4.350 0.348 0.000 0.284 45 T C -0.379 174.387 174.700 0.110 0.000 0.992 45 T CA -0.346 61.813 62.100 0.099 0.000 0.957 45 T CB 1.517 70.425 68.868 0.067 0.000 0.942 45 T HN 0.596 nan 8.240 nan 0.000 0.439 46 L N 5.809 127.104 121.223 0.120 0.000 2.477 46 L HA 0.367 4.916 4.340 0.348 0.000 0.272 46 L C 0.867 177.806 176.870 0.115 0.000 1.157 46 L CA 0.422 55.332 54.840 0.115 0.000 0.889 46 L CB -0.099 42.023 42.059 0.105 0.000 1.158 46 L HN 0.788 nan 8.230 nan 0.000 0.473 47 I N 0.794 121.440 120.570 0.127 0.000 4.312 47 I HA 0.416 4.795 4.170 0.348 0.000 0.324 47 I C 0.439 176.623 176.117 0.112 0.000 1.298 47 I CA -0.214 61.150 61.300 0.107 0.000 1.231 47 I CB 0.032 38.081 38.000 0.082 0.000 1.152 47 I HN 0.401 nan 8.210 nan 0.000 0.421 48 R N 0.994 121.595 120.500 0.169 0.000 2.817 48 R HA 0.392 4.940 4.340 0.348 0.000 0.268 48 R C 0.124 176.510 176.300 0.143 0.000 1.027 48 R CA -0.636 55.568 56.100 0.172 0.000 0.928 48 R CB 0.869 31.345 30.300 0.293 0.000 1.228 48 R HN 0.053 nan 8.270 nan 0.000 0.469 49 Q N 0.836 120.699 119.800 0.105 0.000 2.291 49 Q HA -0.135 4.414 4.340 0.348 0.000 0.206 49 Q C 0.548 176.566 176.000 0.030 0.000 0.976 49 Q CA 1.627 57.467 55.803 0.061 0.000 0.875 49 Q CB 0.132 28.896 28.738 0.043 0.000 0.927 49 Q HN 0.425 nan 8.270 nan 0.000 0.450 50 N N -1.903 116.816 118.700 0.032 0.000 2.299 50 N HA 0.037 4.986 4.740 0.348 0.000 0.246 50 N C -1.382 173.964 175.510 -0.273 0.000 1.254 50 N CA -0.143 52.831 53.050 -0.128 0.000 0.879 50 N CB 0.017 38.385 38.487 -0.199 0.000 1.214 50 N HN 0.036 nan 8.380 nan 0.000 0.510 51 W N 0.183 121.480 121.300 -0.004 0.000 2.998 51 W HA 0.633 5.496 4.660 0.338 0.000 0.335 51 W C -0.893 175.629 176.519 0.005 0.000 1.110 51 W CA -0.712 56.629 57.345 -0.007 0.000 1.230 51 W CB 2.006 31.453 29.460 -0.022 0.000 1.405 51 W HN -0.314 nan 8.180 nan 0.000 0.493 52 V N 4.510 124.580 119.914 0.260 0.000 2.604 52 V HA 0.461 4.789 4.120 0.348 0.000 0.305 52 V C -0.308 175.898 176.094 0.187 0.000 1.043 52 V CA -1.186 61.218 62.300 0.174 0.000 0.888 52 V CB 1.924 33.805 31.823 0.097 0.000 0.995 52 V HN 0.595 nan 8.190 nan 0.000 0.429 53 M N 4.297 123.979 119.600 0.137 0.000 2.180 53 M HA 0.608 5.297 4.480 0.348 0.000 0.350 53 M C -0.378 175.963 176.300 0.067 0.000 1.125 53 M CA 0.408 55.776 55.300 0.112 0.000 1.031 53 M CB 1.342 33.998 32.600 0.093 0.000 1.623 53 M HN 0.839 nan 8.290 nan 0.000 0.451 54 T N 2.790 117.367 114.554 0.038 0.000 2.618 54 T HA 0.831 5.390 4.350 0.348 0.000 0.286 54 T C -1.450 173.184 174.700 -0.110 0.000 1.027 54 T CA -0.448 61.636 62.100 -0.026 0.000 1.063 54 T CB 1.433 70.285 68.868 -0.027 0.000 1.440 54 T HN 0.800 nan 8.240 nan 0.000 0.505 55 A N 0.427 123.116 122.820 -0.218 0.000 2.310 55 A HA 0.732 5.261 4.320 0.348 0.000 0.299 55 A C 1.464 178.758 177.584 -0.482 0.000 1.147 55 A CA 0.200 52.016 52.037 -0.369 0.000 0.818 55 A CB 0.381 19.084 19.000 -0.495 0.000 1.096 55 A HN 1.166 nan 8.150 nan 0.000 0.495 56 A N 1.210 123.643 122.820 -0.645 0.000 1.940 56 A HA -0.193 4.336 4.320 0.348 0.000 0.219 56 A C 1.827 179.003 177.584 -0.681 0.000 1.176 56 A CA 1.926 53.501 52.037 -0.772 0.000 0.631 56 A CB -1.086 17.066 19.000 -1.415 0.000 0.814 56 A HN 1.117 nan 8.150 nan 0.000 0.446 57 H N -1.611 117.064 119.070 -0.659 0.000 2.489 57 H HA -0.101 4.671 4.556 0.361 0.000 0.293 57 H C 1.846 177.147 175.328 -0.046 0.000 1.066 57 H CA 1.459 57.418 56.048 -0.149 0.000 1.305 57 H CB -0.790 29.020 29.762 0.080 0.000 1.386 57 H HN 0.429 nan 8.280 nan 0.000 0.551 58 c N 1.459 119.771 118.600 -0.482 0.000 2.432 58 c HA -0.011 4.768 4.570 0.348 0.000 0.280 58 c C 2.321 176.356 174.090 -0.091 0.000 1.353 58 c CA 0.858 57.040 56.329 -0.246 0.000 1.766 58 c CB -0.590 41.759 42.510 -0.268 0.000 1.924 58 c HN 0.676 nan 8.230 nan 0.000 0.509 59 V N -3.105 116.757 119.914 -0.085 0.000 2.940 59 V HA 0.323 4.651 4.120 0.348 0.000 0.366 59 V C 0.623 176.740 176.094 0.038 0.000 1.353 59 V CA 0.343 62.633 62.300 -0.016 0.000 1.232 59 V CB -0.520 31.297 31.823 -0.009 0.000 1.278 59 V HN 0.158 nan 8.190 nan 0.000 0.546 60 D N 1.567 122.015 120.400 0.080 0.000 2.183 60 D HA 0.029 4.877 4.640 0.348 0.000 0.203 60 D C 1.195 177.542 176.300 0.078 0.000 0.969 60 D CA 0.798 54.885 54.000 0.144 0.000 0.842 60 D CB 0.177 41.114 40.800 0.228 0.000 0.957 60 D HN 0.518 nan 8.370 nan 0.000 0.484 61 R N 1.477 121.996 120.500 0.033 0.000 2.490 61 R HA 0.111 4.659 4.340 0.348 0.000 0.280 61 R C 0.395 176.690 176.300 -0.007 0.000 1.077 61 R CA -0.098 55.996 56.100 -0.010 0.000 1.065 61 R CB 0.689 30.942 30.300 -0.079 0.000 1.003 61 R HN 0.009 nan 8.270 nan 0.000 0.470 62 E N 3.810 124.006 120.200 -0.007 0.000 2.773 62 E HA 0.019 4.578 4.350 0.348 0.000 0.302 62 E C -0.024 176.574 176.600 -0.004 0.000 1.574 62 E CA 0.200 56.603 56.400 0.004 0.000 1.775 62 E CB -0.309 29.394 29.700 0.006 0.000 1.413 62 E HN 0.331 nan 8.360 nan 0.000 0.471 63 L N -0.139 121.079 121.223 -0.008 0.000 2.416 63 L HA 0.327 4.876 4.340 0.348 0.000 0.263 63 L C 0.932 177.839 176.870 0.062 0.000 1.065 63 L CA -0.675 54.167 54.840 0.004 0.000 0.798 63 L CB 0.760 42.796 42.059 -0.039 0.000 1.267 63 L HN -0.100 nan 8.230 nan 0.000 0.467 64 T N 0.450 115.059 114.554 0.091 0.000 2.918 64 T HA 0.708 5.267 4.350 0.348 0.000 0.283 64 T C -0.440 174.442 174.700 0.303 0.000 1.001 64 T CA -0.581 61.606 62.100 0.145 0.000 1.041 64 T CB 1.272 70.186 68.868 0.077 0.000 1.028 64 T HN 0.736 nan 8.240 nan 0.000 0.511 65 R N -1.144 119.424 120.500 0.113 0.000 2.825 65 R HA 0.597 5.146 4.340 0.348 0.000 0.274 65 R C -2.500 173.732 176.300 -0.113 0.000 1.026 65 R CA -0.918 55.083 56.100 -0.166 0.000 0.867 65 R CB 0.445 30.325 30.300 -0.700 0.000 1.268 65 R HN 0.397 nan 8.270 nan 0.000 0.491 66 V N 1.607 121.449 119.914 -0.121 0.000 2.628 66 V HA 0.601 4.930 4.120 0.348 0.000 0.306 66 V C -0.756 175.260 176.094 -0.129 0.000 1.045 66 V CA -0.728 61.523 62.300 -0.082 0.000 0.905 66 V CB 2.093 33.889 31.823 -0.045 0.000 0.997 66 V HN 0.545 nan 8.190 nan 0.000 0.436 67 V N 5.330 125.163 119.914 -0.134 0.000 2.444 67 V HA 0.531 4.860 4.120 0.348 0.000 0.294 67 V C -0.155 175.853 176.094 -0.143 0.000 1.022 67 V CA -0.612 61.539 62.300 -0.248 0.000 0.850 67 V CB 1.788 33.436 31.823 -0.292 0.000 0.992 67 V HN 0.733 nan 8.190 nan 0.000 0.426 68 V N 1.755 121.577 119.914 -0.155 0.000 2.834 68 V HA 0.991 5.320 4.120 0.348 0.000 0.313 68 V C 1.024 177.091 176.094 -0.046 0.000 1.060 68 V CA 0.157 62.436 62.300 -0.034 0.000 0.989 68 V CB 1.137 32.953 31.823 -0.011 0.000 1.041 68 V HN 1.561 nan 8.190 nan 0.000 0.459 69 G N 1.182 110.021 108.800 0.066 0.000 2.179 69 G HA2 -0.252 3.916 3.960 0.348 0.000 0.257 69 G HA3 -0.252 3.916 3.960 0.348 0.000 0.257 69 G C -0.018 174.907 174.900 0.042 0.000 1.010 69 G CA 0.651 45.795 45.100 0.073 0.000 0.736 69 G HN 1.400 nan 8.290 nan 0.000 0.513 70 E N -0.824 119.448 120.200 0.121 0.000 2.249 70 E HA 0.651 5.210 4.350 0.348 0.000 0.280 70 E C 0.759 177.616 176.600 0.428 0.000 1.016 70 E CA -0.594 55.895 56.400 0.148 0.000 0.830 70 E CB 0.824 30.516 29.700 -0.015 0.000 1.081 70 E HN 0.427 nan 8.360 nan 0.000 0.395 71 H N 2.743 121.967 119.070 0.257 0.000 2.348 71 H HA 0.334 5.101 4.556 0.352 0.000 0.233 71 H C -0.516 175.058 175.328 0.410 0.000 0.889 71 H CA 0.003 56.251 56.048 0.333 0.000 1.034 71 H CB 0.528 30.381 29.762 0.151 0.000 1.393 71 H HN 0.391 nan 8.280 nan 0.000 0.422 72 N N 1.236 120.015 118.700 0.132 0.000 2.446 72 N HA 0.110 5.059 4.740 0.348 0.000 0.265 72 N C 0.663 176.164 175.510 -0.016 0.000 0.975 72 N CA -0.103 52.984 53.050 0.062 0.000 0.928 72 N CB 1.273 39.810 38.487 0.083 0.000 1.160 72 N HN 0.384 nan 8.380 nan 0.000 0.495 73 L N 3.179 124.321 121.223 -0.135 0.000 2.083 73 L HA -0.141 4.407 4.340 0.348 0.000 0.209 73 L C 0.962 177.767 176.870 -0.107 0.000 1.083 73 L CA 1.311 55.992 54.840 -0.266 0.000 0.752 73 L CB -0.145 41.679 42.059 -0.392 0.000 0.899 73 L HN 0.539 nan 8.230 nan 0.000 0.433 74 N N -1.342 117.326 118.700 -0.053 0.000 2.398 74 N HA 0.027 4.976 4.740 0.348 0.000 0.188 74 N C -0.213 175.298 175.510 0.002 0.000 1.122 74 N CA 0.254 53.294 53.050 -0.018 0.000 0.866 74 N CB 0.350 38.833 38.487 -0.008 0.000 0.970 74 N HN 0.392 nan 8.380 nan 0.000 0.462 75 Q N -0.219 119.588 119.800 0.011 0.000 2.456 75 Q HA 0.272 4.821 4.340 0.348 0.000 0.283 75 Q C -1.340 174.677 176.000 0.028 0.000 1.084 75 Q CA -1.002 54.814 55.803 0.022 0.000 0.801 75 Q CB 1.720 30.477 28.738 0.032 0.000 1.434 75 Q HN 0.040 nan 8.270 nan 0.000 0.419 76 N N 0.519 119.234 118.700 0.026 0.000 2.444 76 N HA 0.052 5.001 4.740 0.348 0.000 0.271 76 N C -0.405 175.114 175.510 0.015 0.000 1.069 76 N CA 0.163 53.230 53.050 0.030 0.000 0.965 76 N CB 0.796 39.300 38.487 0.028 0.000 1.092 76 N HN 0.468 nan 8.380 nan 0.000 0.476 77 D N 2.746 123.147 120.400 0.001 0.000 2.354 77 D HA 0.120 4.969 4.640 0.348 0.000 0.209 77 D C 0.924 177.172 176.300 -0.087 0.000 1.015 77 D CA 0.791 54.771 54.000 -0.032 0.000 0.867 77 D CB 0.043 40.822 40.800 -0.035 0.000 0.933 77 D HN 0.863 nan 8.370 nan 0.000 0.520 78 G N 1.396 110.158 108.800 -0.064 0.000 2.168 78 G HA2 -0.320 3.849 3.960 0.348 0.000 0.263 78 G HA3 -0.320 3.849 3.960 0.348 0.000 0.263 78 G C 1.064 175.883 174.900 -0.134 0.000 0.977 78 G CA 1.310 46.368 45.100 -0.071 0.000 0.659 78 G HN 0.435 nan 8.290 nan 0.000 0.533 79 T N -2.820 111.612 114.554 -0.203 0.000 3.016 79 T HA 0.454 5.013 4.350 0.348 0.000 0.271 79 T C 0.453 175.036 174.700 -0.194 0.000 0.968 79 T CA 0.579 62.499 62.100 -0.300 0.000 0.891 79 T CB 0.838 69.276 68.868 -0.718 0.000 1.149 79 T HN 0.349 nan 8.240 nan 0.000 0.524 80 E N 1.954 122.045 120.200 -0.182 0.000 2.390 80 E HA 0.485 5.043 4.350 0.348 0.000 0.261 80 E C -0.278 176.113 176.600 -0.348 0.000 1.076 80 E CA -0.002 56.213 56.400 -0.309 0.000 0.905 80 E CB 0.508 29.926 29.700 -0.470 0.000 0.984 80 E HN 0.457 nan 8.360 nan 0.000 0.427 81 Q N 1.234 120.766 119.800 -0.447 0.000 2.347 81 Q HA 0.421 4.970 4.340 0.348 0.000 0.271 81 Q C -1.368 174.324 176.000 -0.513 0.000 1.064 81 Q CA -0.737 54.873 55.803 -0.322 0.000 0.800 81 Q CB 1.677 30.335 28.738 -0.132 0.000 1.304 81 Q HN 0.484 nan 8.270 nan 0.000 0.438 82 Y N 0.377 120.609 120.300 -0.113 0.000 2.341 82 Y HA 0.627 5.386 4.550 0.348 0.000 0.338 82 Y C -0.411 175.390 175.900 -0.165 0.000 0.965 82 Y CA -0.933 57.058 58.100 -0.180 0.000 1.108 82 Y CB 1.869 40.186 38.460 -0.240 0.000 1.180 82 Y HN 0.348 nan 8.280 nan 0.000 0.458 83 V N 2.789 122.667 119.914 -0.059 0.000 2.760 83 V HA 0.818 5.147 4.120 0.348 0.000 0.309 83 V C 0.036 176.072 176.094 -0.096 0.000 1.077 83 V CA -0.570 61.689 62.300 -0.069 0.000 0.910 83 V CB 1.788 33.572 31.823 -0.066 0.000 1.008 83 V HN 0.915 nan 8.190 nan 0.000 0.424 84 G N 4.012 112.769 108.800 -0.071 0.000 2.636 84 G HA2 0.450 4.619 3.960 0.348 0.000 0.246 84 G HA3 0.450 4.619 3.960 0.348 0.000 0.246 84 G C -0.550 174.322 174.900 -0.047 0.000 1.216 84 G CA -0.294 44.779 45.100 -0.045 0.000 0.854 84 G HN 0.877 nan 8.290 nan 0.000 0.572 85 V N 1.105 121.010 119.914 -0.016 0.000 2.383 85 V HA 0.168 4.497 4.120 0.348 0.000 0.275 85 V C 1.124 177.197 176.094 -0.035 0.000 1.036 85 V CA -0.158 62.122 62.300 -0.033 0.000 0.889 85 V CB 1.235 33.060 31.823 0.003 0.000 0.985 85 V HN 0.996 nan 8.190 nan 0.000 0.459 86 Q N 4.191 123.939 119.800 -0.086 0.000 2.250 86 Q HA 0.136 4.684 4.340 0.348 0.000 0.200 86 Q C 0.706 176.662 176.000 -0.072 0.000 0.941 86 Q CA 0.864 56.617 55.803 -0.083 0.000 0.872 86 Q CB 0.504 29.168 28.738 -0.122 0.000 0.965 86 Q HN 0.687 nan 8.270 nan 0.000 0.480 87 K N 0.054 120.397 120.400 -0.096 0.000 2.542 87 K HA 0.404 4.932 4.320 0.348 0.000 0.259 87 K C -1.840 174.761 176.600 0.002 0.000 0.932 87 K CA -0.497 55.767 56.287 -0.039 0.000 0.820 87 K CB 1.525 34.000 32.500 -0.042 0.000 1.345 87 K HN 0.039 nan 8.250 nan 0.000 0.432 88 I N 3.844 124.449 120.570 0.059 0.000 2.389 88 I HA 0.303 4.682 4.170 0.348 0.000 0.288 88 I C -0.902 175.303 176.117 0.147 0.000 0.999 88 I CA -1.110 60.250 61.300 0.100 0.000 1.129 88 I CB 2.006 40.053 38.000 0.079 0.000 1.288 88 I HN 0.228 nan 8.210 nan 0.000 0.444 89 V N 7.277 127.318 119.914 0.212 0.000 2.304 89 V HA 0.243 4.572 4.120 0.348 0.000 0.278 89 V C 0.172 176.456 176.094 0.317 0.000 1.018 89 V CA -0.747 61.699 62.300 0.244 0.000 0.814 89 V CB 1.485 33.449 31.823 0.235 0.000 1.021 89 V HN 0.539 nan 8.190 nan 0.000 0.440 90 V N 2.325 122.388 119.914 0.249 0.000 2.785 90 V HA 0.467 4.796 4.120 0.348 0.000 0.300 90 V C 0.618 176.861 176.094 0.249 0.000 1.062 90 V CA -0.514 61.912 62.300 0.210 0.000 1.029 90 V CB 1.181 33.080 31.823 0.127 0.000 1.024 90 V HN 0.851 nan 8.190 nan 0.000 0.477 91 H N 6.170 125.219 119.070 -0.035 0.000 3.070 91 H HA 0.132 4.895 4.556 0.345 0.000 0.313 91 H C -1.681 173.671 175.328 0.040 0.000 0.997 91 H CA -0.665 55.212 56.048 -0.285 0.000 1.438 91 H CB 1.689 31.147 29.762 -0.507 0.000 1.455 91 H HN 0.622 nan 8.280 nan 0.000 0.575 92 P HA -0.157 nan 4.420 nan 0.000 0.223 92 P C 0.668 178.113 177.300 0.241 0.000 1.144 92 P CA 1.070 64.221 63.100 0.085 0.000 0.783 92 P CB 0.041 31.753 31.700 0.020 0.000 0.771 93 Y N -1.872 118.478 120.300 0.083 0.000 2.457 93 Y HA 0.141 4.898 4.550 0.346 0.000 0.263 93 Y C 1.098 176.966 175.900 -0.054 0.000 1.164 93 Y CA -1.587 56.388 58.100 -0.207 0.000 1.274 93 Y CB -0.495 37.387 38.460 -0.963 0.000 1.097 93 Y HN 0.031 nan 8.280 nan 0.000 0.523 94 W N 2.724 124.102 121.300 0.129 0.000 2.223 94 W HA 0.083 4.963 4.660 0.366 0.000 0.334 94 W C -0.552 176.001 176.519 0.058 0.000 1.334 94 W CA 0.258 57.681 57.345 0.129 0.000 1.246 94 W CB 0.565 30.099 29.460 0.123 0.000 1.184 94 W HN 0.053 nan 8.180 nan 0.000 0.563 95 N N 4.147 122.332 118.700 -0.858 0.000 2.531 95 N HA 0.026 4.975 4.740 0.348 0.000 0.268 95 N C 0.726 175.441 175.510 -1.325 0.000 1.023 95 N CA -0.058 52.502 53.050 -0.816 0.000 0.896 95 N CB 1.443 39.660 38.487 -0.449 0.000 1.233 95 N HN 0.507 nan 8.380 nan 0.000 0.512 96 T N 0.995 114.924 114.554 -1.042 0.000 2.778 96 T HA -0.129 4.430 4.350 0.348 0.000 0.269 96 T C 0.299 174.791 174.700 -0.345 0.000 1.050 96 T CA 1.534 63.284 62.100 -0.583 0.000 1.137 96 T CB -0.110 68.748 68.868 -0.018 0.000 0.860 96 T HN 0.510 nan 8.240 nan 0.000 0.468 97 D N 1.069 121.280 120.400 -0.314 0.000 2.325 97 D HA 0.202 5.050 4.640 0.348 0.000 0.234 97 D C 0.273 176.430 176.300 -0.239 0.000 1.122 97 D CA 0.137 54.011 54.000 -0.210 0.000 0.850 97 D CB 0.186 40.892 40.800 -0.157 0.000 0.921 97 D HN 0.466 nan 8.370 nan 0.000 0.513 98 D N -1.531 118.660 120.400 -0.347 0.000 2.895 98 D HA 0.516 5.365 4.640 0.348 0.000 0.320 98 D C 0.171 176.297 176.300 -0.292 0.000 1.249 98 D CA 0.190 54.021 54.000 -0.281 0.000 0.997 98 D CB 1.313 41.965 40.800 -0.247 0.000 1.430 98 D HN -0.126 nan 8.370 nan 0.000 0.558 99 A N -1.205 121.587 122.820 -0.046 0.000 3.624 99 A HA 0.266 4.795 4.320 0.348 0.000 0.225 99 A C 1.502 179.081 177.584 -0.008 0.000 0.899 99 A CA 1.382 53.422 52.037 0.005 0.000 1.848 99 A CB -2.248 16.763 19.000 0.019 0.000 0.804 99 A HN 2.025 nan 8.150 nan 0.000 0.720 100 G N -2.322 106.510 108.800 0.052 0.000 2.508 100 G HA2 0.176 4.345 3.960 0.348 0.000 0.220 100 G HA3 0.176 4.345 3.960 0.348 0.000 0.220 100 G C 0.446 175.444 174.900 0.163 0.000 1.287 100 G CA 0.751 45.848 45.100 -0.006 0.000 0.916 100 G HN 1.931 nan 8.290 nan 0.000 0.574 101 Y N -1.185 119.182 120.300 0.113 0.000 4.409 101 Y HA -0.167 4.591 4.550 0.346 0.000 0.228 101 Y C 0.896 176.736 175.900 -0.100 0.000 1.108 101 Y CA 1.063 59.102 58.100 -0.102 0.000 1.955 101 Y CB -1.851 36.599 38.460 -0.016 0.000 1.615 101 Y HN 0.742 nan 8.280 nan 0.000 0.665 102 D N 1.643 122.027 120.400 -0.027 0.000 2.545 102 D HA 0.466 5.315 4.640 0.348 0.000 0.227 102 D C -0.034 176.009 176.300 -0.429 0.000 1.150 102 D CA 0.438 54.217 54.000 -0.369 0.000 1.046 102 D CB -0.383 40.330 40.800 -0.144 0.000 1.098 102 D HN 0.471 nan 8.370 nan 0.000 0.502 103 I N 0.820 121.109 120.570 -0.468 0.000 2.842 103 I HA 0.651 5.029 4.170 0.348 0.000 0.297 103 I C -1.957 174.032 176.117 -0.214 0.000 1.380 103 I CA -0.557 60.529 61.300 -0.358 0.000 1.018 103 I CB 1.795 39.485 38.000 -0.516 0.000 1.311 103 I HN 0.237 nan 8.210 nan 0.000 0.439 104 A N 6.782 129.594 122.820 -0.014 0.000 2.594 104 A HA 0.793 5.322 4.320 0.348 0.000 0.295 104 A C -2.151 175.584 177.584 0.252 0.000 1.071 104 A CA -0.542 51.593 52.037 0.164 0.000 0.685 104 A CB 1.658 20.666 19.000 0.013 0.000 1.285 104 A HN 0.603 nan 8.150 nan 0.000 0.405 105 L N 1.572 122.991 121.223 0.328 0.000 2.329 105 L HA 0.599 5.148 4.340 0.348 0.000 0.279 105 L C -1.036 176.045 176.870 0.351 0.000 1.014 105 L CA -0.598 54.425 54.840 0.305 0.000 0.814 105 L CB 1.662 43.829 42.059 0.180 0.000 1.257 105 L HN 0.619 nan 8.230 nan 0.000 0.424 106 L N 3.372 124.784 121.223 0.315 0.000 2.305 106 L HA 0.555 5.104 4.340 0.348 0.000 0.284 106 L C -0.089 176.730 176.870 -0.086 0.000 1.013 106 L CA -0.528 54.389 54.840 0.128 0.000 0.819 106 L CB 1.654 43.745 42.059 0.052 0.000 1.227 106 L HN 0.566 nan 8.230 nan 0.000 0.417 107 R N 3.574 123.765 120.500 -0.515 0.000 2.265 107 R HA 0.523 5.072 4.340 0.348 0.000 0.314 107 R C -0.746 175.243 176.300 -0.518 0.000 1.053 107 R CA -0.482 54.955 56.100 -1.105 0.000 0.931 107 R CB 0.682 30.124 30.300 -1.430 0.000 1.024 107 R HN 0.610 nan 8.270 nan 0.000 0.457 108 L N 3.792 124.750 121.223 -0.442 0.000 2.395 108 L HA 0.257 4.806 4.340 0.348 0.000 0.269 108 L C 1.479 178.222 176.870 -0.211 0.000 1.133 108 L CA -0.342 54.356 54.840 -0.236 0.000 0.812 108 L CB 1.314 43.273 42.059 -0.167 0.000 1.125 108 L HN 0.830 nan 8.230 nan 0.000 0.452 109 A N 1.953 124.692 122.820 -0.134 0.000 2.019 109 A HA -0.064 4.465 4.320 0.348 0.000 0.219 109 A C 0.799 178.332 177.584 -0.086 0.000 1.164 109 A CA 1.253 53.230 52.037 -0.100 0.000 0.644 109 A CB -0.100 18.864 19.000 -0.060 0.000 0.805 109 A HN 0.783 nan 8.150 nan 0.000 0.449 110 Q N -1.652 118.098 119.800 -0.083 0.000 2.456 110 Q HA 0.535 5.084 4.340 0.348 0.000 0.283 110 Q C -0.961 174.999 176.000 -0.066 0.000 1.084 110 Q CA -0.341 55.425 55.803 -0.062 0.000 0.801 110 Q CB 2.145 30.859 28.738 -0.039 0.000 1.434 110 Q HN 0.165 nan 8.270 nan 0.000 0.419 111 S N 0.701 116.374 115.700 -0.046 0.000 2.474 111 S HA 0.339 5.018 4.470 0.348 0.000 0.276 111 S C -0.098 174.491 174.600 -0.018 0.000 1.227 111 S CA -0.698 57.483 58.200 -0.030 0.000 1.050 111 S CB 0.171 63.364 63.200 -0.012 0.000 0.939 111 S HN 0.461 nan 8.310 nan 0.000 0.490 112 V N 2.750 122.655 119.914 -0.015 0.000 2.924 112 V HA 0.400 4.729 4.120 0.348 0.000 0.305 112 V C 0.403 176.500 176.094 0.005 0.000 1.073 112 V CA -0.371 61.923 62.300 -0.009 0.000 1.098 112 V CB 0.458 32.275 31.823 -0.010 0.000 1.000 112 V HN 0.676 nan 8.190 nan 0.000 0.484 113 T N 5.949 120.507 114.554 0.008 0.000 2.817 113 T HA 0.525 5.084 4.350 0.348 0.000 0.293 113 T C -0.020 174.695 174.700 0.025 0.000 0.964 113 T CA -0.241 61.868 62.100 0.016 0.000 1.085 113 T CB 0.628 69.505 68.868 0.016 0.000 0.921 113 T HN 0.611 nan 8.240 nan 0.000 0.502 114 L N 4.498 125.736 121.223 0.024 0.000 2.350 114 L HA 0.542 5.091 4.340 0.348 0.000 0.275 114 L C 0.423 177.306 176.870 0.022 0.000 1.099 114 L CA -0.636 54.220 54.840 0.026 0.000 0.808 114 L CB 0.653 42.725 42.059 0.022 0.000 1.149 114 L HN 0.812 nan 8.230 nan 0.000 0.442 115 N N -1.343 117.369 118.700 0.019 0.000 3.449 115 N HA 0.080 5.029 4.740 0.348 0.000 0.312 115 N C 0.215 175.675 175.510 -0.084 0.000 1.557 115 N CA -0.203 52.841 53.050 -0.009 0.000 0.864 115 N CB 0.363 38.878 38.487 0.047 0.000 1.799 115 N HN 0.325 nan 8.380 nan 0.000 0.554 116 S N -1.788 113.775 115.700 -0.229 0.000 2.442 116 S HA -0.131 4.548 4.470 0.348 0.000 0.236 116 S C 0.628 174.950 174.600 -0.464 0.000 1.007 116 S CA 0.844 58.803 58.200 -0.401 0.000 0.965 116 S CB -0.807 62.073 63.200 -0.534 0.000 0.773 116 S HN 0.547 nan 8.310 nan 0.000 0.504 117 Y N 0.817 121.107 120.300 -0.016 0.000 2.478 117 Y HA 0.483 5.239 4.550 0.343 0.000 0.261 117 Y C 0.391 176.303 175.900 0.020 0.000 1.127 117 Y CA -0.472 57.626 58.100 -0.002 0.000 1.288 117 Y CB 0.474 38.934 38.460 0.001 0.000 1.084 117 Y HN 0.112 nan 8.280 nan 0.000 0.530 118 V N 2.102 122.091 119.914 0.126 0.000 2.419 118 V HA 0.394 4.723 4.120 0.348 0.000 0.287 118 V C -0.622 175.507 176.094 0.058 0.000 1.017 118 V CA -0.790 61.568 62.300 0.097 0.000 0.844 118 V CB 1.190 33.064 31.823 0.084 0.000 1.011 118 V HN 0.008 nan 8.190 nan 0.000 0.429 119 Q N 3.237 123.076 119.800 0.065 0.000 2.495 119 Q HA 0.648 5.197 4.340 0.348 0.000 0.287 119 Q C -0.972 175.074 176.000 0.077 0.000 1.078 119 Q CA -0.816 55.019 55.803 0.054 0.000 0.793 119 Q CB 3.340 32.100 28.738 0.037 0.000 1.459 119 Q HN 0.579 nan 8.270 nan 0.000 0.422 120 L N 0.466 121.732 121.223 0.071 0.000 2.395 120 L HA 0.497 5.046 4.340 0.348 0.000 0.269 120 L C 0.948 177.879 176.870 0.101 0.000 1.133 120 L CA -0.659 54.232 54.840 0.085 0.000 0.812 120 L CB 0.518 42.621 42.059 0.072 0.000 1.125 120 L HN 0.636 nan 8.230 nan 0.000 0.452 121 G N 1.716 110.586 108.800 0.117 0.000 2.403 121 G HA2 0.428 4.597 3.960 0.348 0.000 0.259 121 G HA3 0.428 4.597 3.960 0.348 0.000 0.259 121 G C -0.347 174.620 174.900 0.112 0.000 1.244 121 G CA -0.376 44.810 45.100 0.142 0.000 0.849 121 G HN 0.319 nan 8.290 nan 0.000 0.532 122 V N 3.261 123.252 119.914 0.128 0.000 2.465 122 V HA 0.313 4.642 4.120 0.348 0.000 0.279 122 V C 0.531 176.668 176.094 0.072 0.000 1.045 122 V CA -0.413 61.943 62.300 0.093 0.000 0.938 122 V CB 1.089 32.975 31.823 0.105 0.000 0.986 122 V HN 0.496 nan 8.190 nan 0.000 0.467 123 L N 6.113 127.353 121.223 0.029 0.000 2.344 123 L HA 0.535 5.084 4.340 0.348 0.000 0.272 123 L C -2.140 174.692 176.870 -0.064 0.000 1.035 123 L CA -1.841 52.988 54.840 -0.019 0.000 0.807 123 L CB 1.537 43.590 42.059 -0.010 0.000 1.237 123 L HN 0.447 nan 8.230 nan 0.000 0.442 124 P HA 0.181 nan 4.420 nan 0.000 0.272 124 P C -0.697 176.543 177.300 -0.099 0.000 1.240 124 P CA -0.635 62.337 63.100 -0.214 0.000 0.791 124 P CB 0.457 31.819 31.700 -0.563 0.000 0.978 125 R N 0.506 120.974 120.500 -0.053 0.000 2.643 125 R HA 0.333 4.882 4.340 0.348 0.000 0.270 125 R C 0.214 176.495 176.300 -0.032 0.000 1.061 125 R CA -0.214 55.869 56.100 -0.027 0.000 1.107 125 R CB -0.031 30.265 30.300 -0.006 0.000 0.999 125 R HN 0.624 nan 8.270 nan 0.000 0.460 126 A N 1.088 123.895 122.820 -0.022 0.000 2.584 126 A HA 0.290 4.819 4.320 0.348 0.000 0.239 126 A C 1.345 178.915 177.584 -0.024 0.000 1.043 126 A CA 1.001 53.025 52.037 -0.022 0.000 0.756 126 A CB -0.421 18.569 19.000 -0.017 0.000 0.963 126 A HN 0.921 nan 8.150 nan 0.000 0.511 127 G N 2.186 110.967 108.800 -0.031 0.000 2.179 127 G HA2 -0.237 3.932 3.960 0.348 0.000 0.260 127 G HA3 -0.237 3.932 3.960 0.348 0.000 0.260 127 G C 0.494 175.387 174.900 -0.011 0.000 0.977 127 G CA 0.617 45.699 45.100 -0.031 0.000 0.641 127 G HN 1.298 nan 8.290 nan 0.000 0.533 128 T N 2.207 116.762 114.554 0.002 0.000 2.902 128 T HA 0.464 5.022 4.350 0.348 0.000 0.301 128 T C 0.453 175.191 174.700 0.064 0.000 1.012 128 T CA 0.387 62.511 62.100 0.040 0.000 1.151 128 T CB 1.101 70.012 68.868 0.073 0.000 0.946 128 T HN 0.249 nan 8.240 nan 0.000 0.542 129 I N 3.823 124.425 120.570 0.053 0.000 2.465 129 I HA 0.345 4.724 4.170 0.348 0.000 0.291 129 I C 0.268 176.407 176.117 0.037 0.000 1.014 129 I CA -0.919 60.409 61.300 0.047 0.000 1.093 129 I CB 1.539 39.549 38.000 0.017 0.000 1.267 129 I HN 0.509 nan 8.210 nan 0.000 0.431 130 L N 4.462 125.695 121.223 0.017 0.000 2.426 130 L HA 0.381 4.930 4.340 0.348 0.000 0.271 130 L C 0.997 177.848 176.870 -0.031 0.000 1.169 130 L CA -0.312 54.501 54.840 -0.045 0.000 0.836 130 L CB 0.816 42.801 42.059 -0.122 0.000 1.112 130 L HN 0.719 nan 8.230 nan 0.000 0.465 131 A N 2.827 125.625 122.820 -0.037 0.000 2.406 131 A HA 0.094 4.623 4.320 0.348 0.000 0.243 131 A C 0.140 177.704 177.584 -0.035 0.000 1.082 131 A CA -0.334 51.687 52.037 -0.026 0.000 0.786 131 A CB 0.029 19.015 19.000 -0.024 0.000 1.029 131 A HN 0.802 nan 8.150 nan 0.000 0.495 132 N N 0.257 118.941 118.700 -0.027 0.000 2.395 132 N HA -0.016 4.932 4.740 0.348 0.000 0.246 132 N C 0.396 175.885 175.510 -0.035 0.000 1.246 132 N CA 1.259 54.289 53.050 -0.034 0.000 0.879 132 N CB -0.042 38.425 38.487 -0.033 0.000 1.098 132 N HN 0.712 nan 8.380 nan 0.000 0.444 133 N N 0.054 118.729 118.700 -0.041 0.000 2.747 133 N HA -0.212 4.737 4.740 0.348 0.000 0.249 133 N C -1.293 174.194 175.510 -0.040 0.000 1.107 133 N CA 0.924 53.953 53.050 -0.034 0.000 0.707 133 N CB -1.148 37.334 38.487 -0.007 0.000 1.054 133 N HN 0.442 nan 8.380 nan 0.000 0.555 134 S N 0.743 116.399 115.700 -0.073 0.000 2.585 134 S HA 0.346 5.025 4.470 0.348 0.000 0.273 134 S C -2.238 172.298 174.600 -0.106 0.000 1.339 134 S CA -0.669 57.480 58.200 -0.085 0.000 1.028 134 S CB 1.047 64.170 63.200 -0.130 0.000 0.906 134 S HN 0.163 nan 8.310 nan 0.000 0.528 135 P HA 0.424 nan 4.420 nan 0.000 0.287 135 P C -1.088 176.175 177.300 -0.062 0.000 1.294 135 P CA -0.257 62.844 63.100 0.003 0.000 0.776 135 P CB 0.146 31.953 31.700 0.179 0.000 0.889 136 c N 3.444 121.881 118.600 -0.271 0.000 3.241 136 c HA 0.559 5.338 4.570 0.348 0.000 0.312 136 c C -1.004 172.863 174.090 -0.372 0.000 1.350 136 c CA -0.408 55.828 56.329 -0.155 0.000 1.415 136 c CB 1.525 43.875 42.510 -0.267 0.000 1.770 136 c HN 0.503 nan 8.230 nan 0.000 0.466 137 Y N 0.865 121.149 120.300 -0.027 0.000 2.425 137 Y HA 0.668 5.424 4.550 0.343 0.000 0.344 137 Y C 0.030 175.805 175.900 -0.208 0.000 0.969 137 Y CA -0.548 57.483 58.100 -0.115 0.000 1.052 137 Y CB 1.391 39.731 38.460 -0.200 0.000 1.215 137 Y HN 0.647 nan 8.280 nan 0.000 0.451 138 I N 3.632 124.181 120.570 -0.035 0.000 2.428 138 I HA 0.540 4.919 4.170 0.348 0.000 0.296 138 I C -0.447 175.610 176.117 -0.100 0.000 0.985 138 I CA -0.139 61.138 61.300 -0.038 0.000 1.260 138 I CB 0.965 39.027 38.000 0.103 0.000 1.389 138 I HN 0.790 nan 8.210 nan 0.000 0.484 139 T N 2.770 117.226 114.554 -0.163 0.000 2.916 139 T HA 0.953 5.512 4.350 0.348 0.000 0.292 139 T C -0.316 174.279 174.700 -0.175 0.000 1.055 139 T CA -0.489 61.457 62.100 -0.257 0.000 1.009 139 T CB 1.920 70.503 68.868 -0.476 0.000 1.118 139 T HN 1.078 nan 8.240 nan 0.000 0.497 140 G N -0.329 108.305 108.800 -0.276 0.000 2.321 140 G HA2 0.322 4.491 3.960 0.348 0.000 0.298 140 G HA3 0.322 4.491 3.960 0.348 0.000 0.298 140 G C -1.026 173.690 174.900 -0.307 0.000 1.385 140 G CA -0.840 44.129 45.100 -0.218 0.000 0.856 140 G HN 0.685 nan 8.290 nan 0.000 0.584 141 W N 1.005 122.272 121.300 -0.055 0.000 3.239 141 W HA 0.363 5.103 4.660 0.134 0.000 0.368 141 W C 1.246 177.707 176.519 -0.098 0.000 1.154 141 W CA -0.047 57.192 57.345 -0.176 0.000 1.860 141 W CB 0.697 29.871 29.460 -0.477 0.000 1.094 141 W HN 0.829 nan 8.180 nan 0.000 0.643 142 G N 1.103 110.025 108.800 0.204 0.000 2.716 142 G HA2 0.232 4.401 3.960 0.348 0.000 0.251 142 G HA3 0.232 4.401 3.960 0.348 0.000 0.251 142 G C 0.194 175.171 174.900 0.128 0.000 1.224 142 G CA -0.668 44.548 45.100 0.193 0.000 0.891 142 G HN -0.054 nan 8.290 nan 0.000 0.561 143 L N -0.011 121.284 121.223 0.121 0.000 2.593 143 L HA -0.046 4.503 4.340 0.348 0.000 0.287 143 L C 2.043 178.957 176.870 0.073 0.000 1.243 143 L CA 0.713 55.607 54.840 0.091 0.000 0.890 143 L CB 0.287 42.397 42.059 0.084 0.000 1.134 143 L HN 0.817 nan 8.230 nan 0.000 0.502 144 T N -0.294 114.297 114.554 0.062 0.000 3.081 144 T HA 0.188 4.747 4.350 0.348 0.000 0.250 144 T C 0.808 175.536 174.700 0.047 0.000 1.100 144 T CA 0.010 62.141 62.100 0.052 0.000 1.038 144 T CB 0.312 69.208 68.868 0.046 0.000 0.962 144 T HN 0.619 nan 8.240 nan 0.000 0.516 148 N N 0.239 118.965 118.700 0.044 0.000 2.714 148 N HA -0.187 4.762 4.740 0.348 0.000 0.250 148 N C 0.710 176.245 175.510 0.042 0.000 1.117 148 N CA 1.025 54.100 53.050 0.042 0.000 0.719 148 N CB -0.525 37.982 38.487 0.033 0.000 1.081 148 N HN 0.820 nan 8.380 nan 0.000 0.557 149 G N -0.135 108.693 108.800 0.047 0.000 2.945 149 G HA2 0.522 4.691 3.960 0.348 0.000 0.156 149 G HA3 0.522 4.691 3.960 0.348 0.000 0.156 149 G C -0.307 174.625 174.900 0.053 0.000 1.375 149 G CA -0.104 45.024 45.100 0.046 0.000 1.039 149 G HN 0.273 nan 8.290 nan 0.000 0.586 150 Q N -0.996 118.836 119.800 0.054 0.000 2.433 150 Q HA 0.587 5.135 4.340 0.348 0.000 0.279 150 Q C -0.793 175.250 176.000 0.070 0.000 1.105 150 Q CA -0.868 54.971 55.803 0.060 0.000 0.815 150 Q CB 1.804 30.572 28.738 0.049 0.000 1.403 150 Q HN 0.369 nan 8.270 nan 0.000 0.435 151 L N 1.358 122.629 121.223 0.080 0.000 2.499 151 L HA 0.224 4.773 4.340 0.348 0.000 0.281 151 L C 0.440 177.356 176.870 0.076 0.000 1.234 151 L CA -0.065 54.828 54.840 0.088 0.000 0.839 151 L CB 0.271 42.377 42.059 0.078 0.000 1.104 151 L HN 0.851 nan 8.230 nan 0.000 0.500 152 A N 2.385 125.262 122.820 0.095 0.000 2.371 152 A HA 0.207 4.736 4.320 0.348 0.000 0.257 152 A C 0.747 178.412 177.584 0.135 0.000 1.089 152 A CA -0.297 51.796 52.037 0.094 0.000 0.794 152 A CB 0.700 19.742 19.000 0.070 0.000 1.029 152 A HN 0.895 nan 8.150 nan 0.000 0.488 153 Q N 0.063 119.922 119.800 0.099 0.000 2.123 153 Q HA -0.015 4.534 4.340 0.348 0.000 0.196 153 Q C 0.707 176.799 176.000 0.154 0.000 0.958 153 Q CA 1.492 57.346 55.803 0.084 0.000 0.841 153 Q CB -0.180 28.585 28.738 0.044 0.000 0.915 153 Q HN 0.932 nan 8.270 nan 0.000 0.455 154 T N -1.135 113.472 114.554 0.089 0.000 2.902 154 T HA 0.425 4.983 4.350 0.348 0.000 0.283 154 T C -0.124 174.445 174.700 -0.219 0.000 1.009 154 T CA -0.909 61.145 62.100 -0.077 0.000 1.051 154 T CB 1.393 70.192 68.868 -0.114 0.000 0.999 154 T HN 0.018 nan 8.240 nan 0.000 0.474 155 L N 2.821 123.719 121.223 -0.542 0.000 2.540 155 L HA 0.208 4.757 4.340 0.348 0.000 0.276 155 L C 0.126 176.764 176.870 -0.386 0.000 1.212 155 L CA 0.749 55.077 54.840 -0.854 0.000 0.893 155 L CB -0.045 41.609 42.059 -0.675 0.000 1.138 155 L HN 0.648 nan 8.230 nan 0.000 0.491 156 Q N 4.565 124.154 119.800 -0.352 0.000 2.248 156 Q HA 0.445 4.994 4.340 0.348 0.000 0.263 156 Q C -1.017 174.913 176.000 -0.116 0.000 1.007 156 Q CA -0.555 55.163 55.803 -0.141 0.000 0.877 156 Q CB 1.984 30.674 28.738 -0.080 0.000 1.315 156 Q HN 0.769 nan 8.270 nan 0.000 0.454 157 Q N -0.848 118.950 119.800 -0.004 0.000 2.421 157 Q HA 0.876 5.425 4.340 0.348 0.000 0.280 157 Q C -1.748 174.349 176.000 0.162 0.000 1.085 157 Q CA -1.123 54.703 55.803 0.038 0.000 0.807 157 Q CB 2.294 31.088 28.738 0.094 0.000 1.405 157 Q HN 0.535 nan 8.270 nan 0.000 0.419 158 A N 1.718 124.670 122.820 0.220 0.000 2.488 158 A HA 0.467 4.996 4.320 0.348 0.000 0.298 158 A C -2.143 175.528 177.584 0.145 0.000 1.044 158 A CA -0.646 51.518 52.037 0.212 0.000 0.693 158 A CB 1.289 20.354 19.000 0.108 0.000 1.272 158 A HN 0.720 nan 8.150 nan 0.000 0.402 159 Y N 3.013 123.278 120.300 -0.058 0.000 2.480 159 Y HA 0.583 5.342 4.550 0.348 0.000 0.341 159 Y C -0.831 174.935 175.900 -0.222 0.000 1.031 159 Y CA -0.322 57.505 58.100 -0.456 0.000 1.295 159 Y CB 0.371 38.627 38.460 -0.341 0.000 1.162 159 Y HN 0.498 nan 8.280 nan 0.000 0.523 160 L N 10.262 130.973 121.223 -0.854 0.000 2.427 160 L HA 0.381 4.929 4.340 0.348 0.000 0.264 160 L C -2.496 174.022 176.870 -0.588 0.000 0.989 160 L CA -2.122 52.417 54.840 -0.502 0.000 0.865 160 L CB 1.982 43.915 42.059 -0.210 0.000 1.209 160 L HN 0.532 nan 8.230 nan 0.000 0.430 161 P HA 0.084 nan 4.420 nan 0.000 0.275 161 P C 0.009 177.199 177.300 -0.184 0.000 1.227 161 P CA -0.144 62.754 63.100 -0.337 0.000 0.781 161 P CB 0.899 32.505 31.700 -0.157 0.000 0.906 162 T N -0.366 114.091 114.554 -0.161 0.000 2.856 162 T HA 0.218 4.776 4.350 0.348 0.000 0.306 162 T C 0.183 174.848 174.700 -0.059 0.000 1.062 162 T CA -0.396 61.639 62.100 -0.108 0.000 1.083 162 T CB 0.131 68.931 68.868 -0.113 0.000 0.984 162 T HN 0.156 nan 8.240 nan 0.000 0.542 163 V N 3.792 123.689 119.914 -0.029 0.000 2.376 163 V HA 0.293 4.621 4.120 0.348 0.000 0.287 163 V C 0.077 176.141 176.094 -0.050 0.000 1.015 163 V CA -1.073 61.199 62.300 -0.046 0.000 0.834 163 V CB 0.934 32.749 31.823 -0.012 0.000 1.001 163 V HN 1.164 nan 8.190 nan 0.000 0.428 164 D N 2.937 123.301 120.400 -0.060 0.000 2.346 164 D HA -0.121 4.728 4.640 0.348 0.000 0.236 164 D C 1.086 177.383 176.300 -0.005 0.000 1.259 164 D CA 0.010 54.002 54.000 -0.013 0.000 0.898 164 D CB 0.654 41.453 40.800 -0.001 0.000 1.178 164 D HN 0.479 nan 8.370 nan 0.000 0.457 165 Y N 0.905 121.180 120.300 -0.041 0.000 2.128 165 Y HA -0.183 4.575 4.550 0.346 0.000 0.284 165 Y C 2.466 178.347 175.900 -0.031 0.000 1.154 165 Y CA 2.662 60.747 58.100 -0.026 0.000 1.149 165 Y CB -0.659 37.791 38.460 -0.015 0.000 0.976 165 Y HN 0.484 nan 8.280 nan 0.000 0.505 166 A N 0.561 123.309 122.820 -0.119 0.000 1.883 166 A HA -0.214 4.315 4.320 0.348 0.000 0.217 166 A C 2.320 179.743 177.584 -0.267 0.000 1.186 166 A CA 2.280 54.202 52.037 -0.192 0.000 0.624 166 A CB -1.174 17.803 19.000 -0.039 0.000 0.822 166 A HN 0.599 nan 8.150 nan 0.000 0.444 167 I N -1.380 119.038 120.570 -0.253 0.000 2.286 167 I HA -0.235 4.144 4.170 0.348 0.000 0.245 167 I C 2.659 178.480 176.117 -0.493 0.000 1.104 167 I CA 1.031 62.103 61.300 -0.381 0.000 1.397 167 I CB -0.364 37.379 38.000 -0.428 0.000 1.072 167 I HN 0.531 nan 8.210 nan 0.000 0.417 168 c N 0.987 119.375 118.600 -0.353 0.000 2.425 168 c HA -0.082 4.697 4.570 0.348 0.000 0.277 168 c C 2.427 176.494 174.090 -0.039 0.000 1.280 168 c CA 1.186 57.419 56.329 -0.160 0.000 1.744 168 c CB -1.033 41.466 42.510 -0.019 0.000 1.989 168 c HN 0.570 nan 8.230 nan 0.000 0.491 169 S N 0.810 116.337 115.700 -0.288 0.000 4.069 169 S HA 0.208 4.887 4.470 0.348 0.000 0.192 169 S C 1.026 175.572 174.600 -0.092 0.000 1.441 169 S CA 0.716 58.787 58.200 -0.216 0.000 0.994 169 S CB -0.530 62.294 63.200 -0.626 0.000 1.456 169 S HN 0.996 nan 8.310 nan 0.000 0.458 170 S N -0.268 115.480 115.700 0.081 0.000 2.536 170 S HA -0.369 4.310 4.470 0.348 0.000 0.336 170 S C 0.687 175.188 174.600 -0.165 0.000 1.415 170 S CA 2.091 60.279 58.200 -0.020 0.000 1.209 170 S CB -1.587 61.603 63.200 -0.017 0.000 0.829 170 S HN 0.783 nan 8.310 nan 0.000 0.605 171 Y N -0.904 119.355 120.300 -0.068 0.000 3.155 171 Y HA 0.503 5.261 4.550 0.346 0.000 0.362 171 Y C 1.923 177.750 175.900 -0.122 0.000 1.103 171 Y CA -0.345 57.696 58.100 -0.097 0.000 1.328 171 Y CB -0.714 37.757 38.460 0.018 0.000 1.195 171 Y HN 0.158 nan 8.280 nan 0.000 0.801 172 W N 0.517 121.943 121.300 0.210 0.000 3.003 172 W HA 0.321 5.191 4.660 0.349 0.000 0.257 172 W C 1.247 177.818 176.519 0.087 0.000 1.308 172 W CA 0.969 58.393 57.345 0.132 0.000 1.529 172 W CB -0.294 29.258 29.460 0.152 0.000 1.115 172 W HN 0.676 nan 8.180 nan 0.000 0.659 173 G N 1.094 110.049 108.800 0.257 0.000 2.566 173 G HA2 -0.450 3.719 3.960 0.348 0.000 0.280 173 G HA3 -0.450 3.719 3.960 0.348 0.000 0.280 173 G C 1.125 176.115 174.900 0.151 0.000 1.225 173 G CA 1.035 46.228 45.100 0.155 0.000 0.966 173 G HN 0.431 nan 8.290 nan 0.000 0.560 174 S N -1.239 114.537 115.700 0.126 0.000 2.515 174 S HA 0.014 4.693 4.470 0.348 0.000 0.231 174 S C 2.110 176.790 174.600 0.134 0.000 0.987 174 S CA 2.131 60.401 58.200 0.115 0.000 0.936 174 S CB -0.372 62.878 63.200 0.083 0.000 0.766 174 S HN 1.020 nan 8.310 nan 0.000 0.528 175 T N 2.415 117.078 114.554 0.182 0.000 2.788 175 T HA 0.010 4.568 4.350 0.348 0.000 0.268 175 T C 0.886 175.676 174.700 0.150 0.000 1.044 175 T CA 1.187 63.391 62.100 0.174 0.000 1.139 175 T CB -0.619 68.454 68.868 0.342 0.000 0.867 175 T HN 0.612 nan 8.240 nan 0.000 0.454 176 V N 0.287 120.311 119.914 0.183 0.000 2.546 176 V HA 0.586 4.915 4.120 0.348 0.000 0.284 176 V C -0.196 176.035 176.094 0.228 0.000 1.050 176 V CA -1.195 61.191 62.300 0.144 0.000 0.981 176 V CB 1.097 32.980 31.823 0.101 0.000 0.990 176 V HN -0.052 nan 8.190 nan 0.000 0.474 177 K N 3.080 123.593 120.400 0.188 0.000 2.258 177 K HA 0.401 4.930 4.320 0.348 0.000 0.236 177 K C 0.466 177.118 176.600 0.085 0.000 1.008 177 K CA -0.897 55.482 56.287 0.152 0.000 0.869 177 K CB 1.103 33.609 32.500 0.010 0.000 1.171 177 K HN 0.686 nan 8.250 nan 0.000 0.447 178 N N 0.196 118.770 118.700 -0.209 0.000 2.521 178 N HA -0.109 4.840 4.740 0.348 0.000 0.188 178 N C 0.648 176.052 175.510 -0.177 0.000 1.146 178 N CA 0.703 53.505 53.050 -0.413 0.000 0.893 178 N CB 0.147 38.214 38.487 -0.699 0.000 0.975 178 N HN 0.504 nan 8.380 nan 0.000 0.451 179 S N -1.329 114.300 115.700 -0.119 0.000 2.603 179 S HA 0.210 4.889 4.470 0.348 0.000 0.220 179 S C 0.525 175.136 174.600 0.019 0.000 0.967 179 S CA -0.155 57.995 58.200 -0.083 0.000 0.920 179 S CB -0.148 62.962 63.200 -0.149 0.000 0.773 179 S HN 0.150 nan 8.310 nan 0.000 0.529 180 M N 0.804 120.418 119.600 0.023 0.000 2.761 180 M HA 0.579 5.268 4.480 0.348 0.000 0.305 180 M C -1.356 174.985 176.300 0.067 0.000 1.235 180 M CA -0.852 54.477 55.300 0.047 0.000 0.850 180 M CB 2.473 35.082 32.600 0.014 0.000 1.744 180 M HN -0.132 nan 8.290 nan 0.000 0.480 181 V N 0.445 120.411 119.914 0.088 0.000 2.604 181 V HA 0.459 4.788 4.120 0.348 0.000 0.305 181 V C -0.930 175.246 176.094 0.137 0.000 1.043 181 V CA -0.810 61.542 62.300 0.087 0.000 0.888 181 V CB 1.790 33.635 31.823 0.036 0.000 0.995 181 V HN 0.951 nan 8.190 nan 0.000 0.429 182 c N 3.549 122.205 118.600 0.092 0.000 2.391 182 c HA 0.972 5.750 4.570 0.348 0.000 0.339 182 c C 0.474 174.634 174.090 0.117 0.000 1.205 182 c CA -0.494 55.907 56.329 0.121 0.000 1.937 182 c CB 0.716 43.288 42.510 0.103 0.000 2.341 182 c HN 1.068 nan 8.230 nan 0.000 0.516 183 A N 2.007 124.945 122.820 0.197 0.000 2.520 183 A HA 0.897 5.426 4.320 0.348 0.000 0.298 183 A C 0.124 177.778 177.584 0.117 0.000 1.051 183 A CA 0.497 52.579 52.037 0.076 0.000 0.690 183 A CB 0.896 19.855 19.000 -0.069 0.000 1.281 183 A HN 2.415 nan 8.150 nan 0.000 0.402 184 G N 1.070 109.893 108.800 0.038 0.000 2.669 184 G HA2 0.384 4.552 3.960 0.348 0.000 0.250 184 G HA3 0.384 4.552 3.960 0.348 0.000 0.250 184 G C 1.529 176.491 174.900 0.103 0.000 1.247 184 G CA 1.504 46.632 45.100 0.047 0.000 0.958 184 G HN 2.858 nan 8.290 nan 0.000 0.559 185 G N 0.079 108.945 108.800 0.110 0.000 2.160 185 G HA2 -0.063 4.105 3.960 0.348 0.000 0.251 185 G HA3 -0.063 4.105 3.960 0.348 0.000 0.251 185 G C 0.842 175.772 174.900 0.050 0.000 1.008 185 G CA 1.545 46.703 45.100 0.097 0.000 0.724 185 G HN 2.234 nan 8.290 nan 0.000 0.514 186 D N -0.009 120.419 120.400 0.048 0.000 2.363 186 D HA 0.294 5.143 4.640 0.348 0.000 0.226 186 D C 1.755 178.064 176.300 0.015 0.000 1.020 186 D CA 0.777 54.799 54.000 0.035 0.000 0.892 186 D CB -0.726 40.103 40.800 0.048 0.000 0.900 186 D HN 1.656 nan 8.370 nan 0.000 0.531 187 G N 0.992 109.796 108.800 0.007 0.000 2.149 187 G HA2 -0.350 3.819 3.960 0.348 0.000 0.235 187 G HA3 -0.350 3.819 3.960 0.348 0.000 0.235 187 G C 0.049 174.956 174.900 0.011 0.000 1.018 187 G CA -0.089 45.008 45.100 -0.004 0.000 0.728 187 G HN 0.469 nan 8.290 nan 0.000 0.508 188 R N 0.157 120.687 120.500 0.049 0.000 2.457 188 R HA 0.224 4.773 4.340 0.348 0.000 0.274 188 R C 0.924 177.258 176.300 0.055 0.000 0.935 188 R CA 1.666 57.800 56.100 0.056 0.000 1.115 188 R CB 0.090 30.429 30.300 0.065 0.000 0.860 188 R HN 1.203 nan 8.270 nan 0.000 0.426 189 S N 0.208 115.943 115.700 0.059 0.000 2.636 189 S HA 0.489 5.168 4.470 0.348 0.000 0.266 189 S C -0.228 174.409 174.600 0.062 0.000 1.147 189 S CA -0.736 57.503 58.200 0.065 0.000 0.815 189 S CB 1.137 64.373 63.200 0.060 0.000 1.119 189 S HN 0.706 nan 8.310 nan 0.000 0.470 190 G N -0.654 108.176 108.800 0.049 0.000 2.634 190 G HA2 0.546 4.715 3.960 0.348 0.000 0.255 190 G HA3 0.546 4.715 3.960 0.348 0.000 0.255 190 G C -0.311 174.613 174.900 0.040 0.000 1.205 190 G CA -0.148 44.971 45.100 0.032 0.000 0.884 190 G HN 1.225 nan 8.290 nan 0.000 0.549 191 c N -0.889 117.746 118.600 0.057 0.000 3.311 191 c HA 0.487 5.266 4.570 0.348 0.000 0.325 191 c C -0.479 173.670 174.090 0.098 0.000 1.352 191 c CA -0.794 55.579 56.329 0.073 0.000 1.308 191 c CB 1.272 43.825 42.510 0.072 0.000 1.619 191 c HN 0.850 nan 8.230 nan 0.000 0.469 192 Q N 1.236 121.099 119.800 0.105 0.000 2.549 192 Q HA 0.362 4.911 4.340 0.348 0.000 0.347 192 Q C 1.094 177.197 176.000 0.172 0.000 1.081 192 Q CA 2.361 58.242 55.803 0.130 0.000 1.093 192 Q CB -0.000 28.807 28.738 0.115 0.000 1.067 192 Q HN 1.543 nan 8.270 nan 0.000 0.398 193 G N 2.533 111.456 108.800 0.205 0.000 2.218 193 G HA2 -0.216 3.952 3.960 0.348 0.000 0.216 193 G HA3 -0.216 3.952 3.960 0.348 0.000 0.216 193 G C 0.514 175.632 174.900 0.363 0.000 0.994 193 G CA 0.122 45.406 45.100 0.307 0.000 0.637 193 G HN 0.610 nan 8.290 nan 0.000 0.505 194 D N 0.982 121.521 120.400 0.232 0.000 2.271 194 D HA 0.190 5.038 4.640 0.348 0.000 0.206 194 D C 1.528 177.908 176.300 0.133 0.000 0.967 194 D CA 0.809 54.920 54.000 0.184 0.000 0.867 194 D CB -0.007 40.859 40.800 0.110 0.000 0.960 194 D HN 0.358 nan 8.370 nan 0.000 0.509 195 S N -0.525 115.248 115.700 0.122 0.000 2.571 195 S HA 0.245 4.924 4.470 0.348 0.000 0.298 195 S C 1.597 176.197 174.600 0.000 0.000 1.280 195 S CA 0.949 59.199 58.200 0.083 0.000 1.052 195 S CB 0.751 64.072 63.200 0.202 0.000 0.799 195 S HN 0.491 nan 8.310 nan 0.000 0.501 196 G N 1.819 110.586 108.800 -0.056 0.000 2.284 196 G HA2 -0.209 3.959 3.960 0.348 0.000 0.247 196 G HA3 -0.209 3.959 3.960 0.348 0.000 0.247 196 G C 0.460 175.365 174.900 0.008 0.000 1.012 196 G CA 0.154 45.209 45.100 -0.074 0.000 0.618 196 G HN 1.150 nan 8.290 nan 0.000 0.521 197 G N 1.025 109.856 108.800 0.053 0.000 2.621 197 G HA2 0.629 4.798 3.960 0.348 0.000 0.271 197 G HA3 0.629 4.798 3.960 0.348 0.000 0.271 197 G C -1.919 172.988 174.900 0.012 0.000 1.236 197 G CA -0.252 44.882 45.100 0.057 0.000 0.958 197 G HN 0.394 nan 8.290 nan 0.000 0.512 198 P HA 0.252 nan 4.420 nan 0.000 0.277 198 P C -1.032 176.050 177.300 -0.363 0.000 1.240 198 P CA -0.439 62.480 63.100 -0.301 0.000 0.798 198 P CB 1.795 33.111 31.700 -0.641 0.000 0.979 199 L N 3.932 124.923 121.223 -0.386 0.000 2.316 199 L HA 0.359 4.907 4.340 0.348 0.000 0.280 199 L C -0.299 176.371 176.870 -0.333 0.000 1.006 199 L CA -0.445 54.109 54.840 -0.476 0.000 0.836 199 L CB 0.145 41.668 42.059 -0.894 0.000 1.221 199 L HN 0.352 nan 8.230 nan 0.000 0.418 200 H N 4.347 123.347 119.070 -0.116 0.000 2.604 200 H HA 0.391 5.152 4.556 0.342 0.000 0.306 200 H C -0.798 174.701 175.328 0.286 0.000 1.075 200 H CA -0.525 55.597 56.048 0.124 0.000 1.357 200 H CB 1.127 30.907 29.762 0.030 0.000 1.426 200 H HN 0.569 nan 8.280 nan 0.000 0.470 201 c N 4.162 122.999 118.600 0.395 0.000 2.455 201 c HA 0.192 4.971 4.570 0.348 0.000 0.320 201 c C 0.329 174.415 174.090 -0.007 0.000 1.226 201 c CA -0.926 55.477 56.329 0.124 0.000 1.569 201 c CB 1.274 43.613 42.510 -0.285 0.000 2.200 201 c HN 0.649 nan 8.230 nan 0.000 0.491 202 L N 3.896 124.974 121.223 -0.243 0.000 2.361 202 L HA 0.619 5.167 4.340 0.348 0.000 0.278 202 L C -0.436 176.299 176.870 -0.225 0.000 1.113 202 L CA 0.673 55.225 54.840 -0.480 0.000 0.849 202 L CB 0.464 42.169 42.059 -0.591 0.000 1.155 202 L HN 0.551 nan 8.230 nan 0.000 0.452 203 V N 6.100 125.924 119.914 -0.149 0.000 2.569 203 V HA 0.388 4.717 4.120 0.348 0.000 0.301 203 V C -0.248 175.823 176.094 -0.039 0.000 1.044 203 V CA -0.768 61.492 62.300 -0.067 0.000 0.874 203 V CB 1.603 33.429 31.823 0.005 0.000 1.002 203 V HN 0.863 nan 8.190 nan 0.000 0.424 204 N N 4.339 123.017 118.700 -0.037 0.000 2.735 204 N HA -0.209 4.740 4.740 0.348 0.000 0.248 204 N C 1.125 176.618 175.510 -0.029 0.000 1.083 204 N CA 1.708 54.745 53.050 -0.023 0.000 0.703 204 N CB -1.005 37.480 38.487 -0.004 0.000 1.005 204 N HN 1.580 nan 8.380 nan 0.000 0.550 205 G N -1.016 107.750 108.800 -0.055 0.000 2.179 205 G HA2 -0.349 3.820 3.960 0.348 0.000 0.260 205 G HA3 -0.349 3.820 3.960 0.348 0.000 0.260 205 G C -0.203 174.663 174.900 -0.056 0.000 0.977 205 G CA 0.782 45.849 45.100 -0.055 0.000 0.641 205 G HN 0.693 nan 8.290 nan 0.000 0.533 206 Q N -0.599 119.167 119.800 -0.056 0.000 2.365 206 Q HA 0.622 5.171 4.340 0.348 0.000 0.269 206 Q C -1.039 174.951 176.000 -0.017 0.000 1.061 206 Q CA -0.998 54.810 55.803 0.008 0.000 0.816 206 Q CB 1.379 30.147 28.738 0.050 0.000 1.325 206 Q HN 0.199 nan 8.270 nan 0.000 0.446 207 Y N 0.634 121.015 120.300 0.134 0.000 2.309 207 Y HA 0.522 5.284 4.550 0.353 0.000 0.327 207 Y C 0.219 176.252 175.900 0.221 0.000 1.172 207 Y CA 0.289 58.518 58.100 0.215 0.000 1.280 207 Y CB 1.705 40.341 38.460 0.294 0.000 1.234 207 Y HN 0.660 nan 8.280 nan 0.000 0.512 208 A N 2.087 125.160 122.820 0.421 0.000 2.454 208 A HA 0.695 5.224 4.320 0.348 0.000 0.302 208 A C -1.535 176.268 177.584 0.365 0.000 1.079 208 A CA -0.803 51.434 52.037 0.333 0.000 0.731 208 A CB 1.036 20.179 19.000 0.238 0.000 1.299 208 A HN 0.453 nan 8.150 nan 0.000 0.413 209 V N 3.519 123.547 119.914 0.190 0.000 2.356 209 V HA 0.135 4.464 4.120 0.348 0.000 0.258 209 V C 0.944 177.043 176.094 0.008 0.000 1.065 209 V CA 0.101 62.440 62.300 0.065 0.000 0.935 209 V CB -0.519 31.305 31.823 0.001 0.000 1.061 209 V HN 1.010 nan 8.190 nan 0.000 0.484 210 H N 3.160 122.201 119.070 -0.048 0.000 2.525 210 H HA 0.217 4.980 4.556 0.345 0.000 0.275 210 H C 1.132 176.414 175.328 -0.075 0.000 0.984 210 H CA 0.779 56.795 56.048 -0.052 0.000 1.264 210 H CB 1.223 30.942 29.762 -0.071 0.000 1.432 210 H HN 0.683 nan 8.280 nan 0.000 0.549 211 G N 0.368 109.142 108.800 -0.043 0.000 2.612 211 G HA2 0.446 4.615 3.960 0.348 0.000 0.298 211 G HA3 0.446 4.615 3.960 0.348 0.000 0.298 211 G C -1.358 173.581 174.900 0.064 0.000 1.336 211 G CA -0.359 44.729 45.100 -0.019 0.000 0.953 211 G HN -0.021 nan 8.290 nan 0.000 0.482 212 V N 1.325 121.329 119.914 0.150 0.000 2.357 212 V HA 0.337 4.665 4.120 0.348 0.000 0.284 212 V C 0.454 176.649 176.094 0.168 0.000 1.018 212 V CA -0.643 61.717 62.300 0.101 0.000 0.841 212 V CB 1.346 33.161 31.823 -0.012 0.000 0.991 212 V HN 0.811 nan 8.190 nan 0.000 0.437 213 T N 3.638 118.300 114.554 0.181 0.000 2.871 213 T HA 0.067 4.626 4.350 0.348 0.000 0.296 213 T C 1.013 175.634 174.700 -0.132 0.000 0.998 213 T CA 0.830 62.868 62.100 -0.104 0.000 1.162 213 T CB 0.991 69.831 68.868 -0.047 0.000 0.947 213 T HN 0.831 nan 8.240 nan 0.000 0.536 214 S N 2.471 118.011 115.700 -0.265 0.000 2.979 214 S HA 0.482 5.161 4.470 0.348 0.000 0.243 214 S C -0.141 174.525 174.600 0.110 0.000 1.036 214 S CA -0.337 57.872 58.200 0.015 0.000 0.846 214 S CB 0.203 63.420 63.200 0.028 0.000 0.806 214 S HN 0.678 nan 8.310 nan 0.000 0.568 215 F N 0.105 119.916 119.950 -0.230 0.000 2.779 215 F HA 0.746 5.480 4.527 0.344 0.000 0.316 215 F C -0.162 175.550 175.800 -0.146 0.000 1.164 215 F CA -0.575 57.316 58.000 -0.181 0.000 0.924 215 F CB 1.174 40.065 39.000 -0.183 0.000 1.348 215 F HN 0.086 nan 8.300 nan 0.000 0.467 216 V N -0.915 119.147 119.914 0.247 0.000 5.999 216 V HA 0.595 4.924 4.120 0.348 0.000 0.092 216 V C 0.718 177.168 176.094 0.592 0.000 1.004 216 V CA -0.421 62.079 62.300 0.334 0.000 1.274 216 V CB 0.647 32.573 31.823 0.172 0.000 2.420 216 V HN 0.838 nan 8.190 nan 0.000 0.342 217 R N -0.587 119.996 120.500 0.138 0.000 2.344 217 R HA 0.475 5.023 4.340 0.348 0.000 0.209 217 R C 1.987 178.308 176.300 0.035 0.000 0.886 217 R CA 0.088 56.233 56.100 0.075 0.000 1.040 217 R CB 0.488 30.819 30.300 0.051 0.000 1.114 217 R HN 0.489 nan 8.270 nan 0.000 0.547 218 L N 0.286 121.515 121.223 0.010 0.000 2.217 218 L HA 0.051 4.599 4.340 0.348 0.000 0.211 218 L C 0.659 177.529 176.870 -0.000 0.000 1.107 218 L CA 1.122 55.953 54.840 -0.015 0.000 0.783 218 L CB 0.038 42.063 42.059 -0.057 0.000 0.919 218 L HN 0.315 nan 8.230 nan 0.000 0.442 219 G N -3.089 105.724 108.800 0.021 0.000 2.352 219 G HA2 -0.068 4.100 3.960 0.348 0.000 0.302 219 G HA3 -0.068 4.100 3.960 0.348 0.000 0.302 219 G C -0.391 174.539 174.900 0.049 0.000 1.370 219 G CA -0.364 44.755 45.100 0.030 0.000 0.918 219 G HN -0.128 nan 8.290 nan 0.000 0.610 220 c N 0.129 118.760 118.600 0.052 0.000 2.511 220 c HA 0.523 5.301 4.570 0.348 0.000 0.300 220 c C 0.681 174.804 174.090 0.055 0.000 1.393 220 c CA 0.454 56.820 56.329 0.063 0.000 1.637 220 c CB -2.392 40.153 42.510 0.059 0.000 1.637 220 c HN 1.053 nan 8.230 nan 0.000 0.595 221 V N -0.543 119.364 119.914 -0.012 0.000 2.402 221 V HA -0.006 4.322 4.120 0.348 0.000 0.262 221 V C -0.061 175.981 176.094 -0.087 0.000 1.828 221 V CA -0.627 61.638 62.300 -0.058 0.000 0.730 221 V CB -0.233 31.535 31.823 -0.092 0.000 1.288 221 V HN 0.307 nan 8.190 nan 0.000 0.484 222 T N 5.642 120.138 114.554 -0.097 0.000 2.908 222 T HA 0.335 4.894 4.350 0.348 0.000 0.301 222 T C 0.982 175.539 174.700 -0.238 0.000 1.019 222 T CA 0.865 62.891 62.100 -0.124 0.000 1.152 222 T CB 0.133 68.938 68.868 -0.106 0.000 0.966 222 T HN 0.876 nan 8.240 nan 0.000 0.540 223 R N 0.136 120.461 120.500 -0.292 0.000 3.989 223 R HA -0.129 4.420 4.340 0.348 0.000 0.377 223 R C -0.358 175.645 176.300 -0.495 0.000 1.158 223 R CA 0.860 56.583 56.100 -0.627 0.000 1.035 223 R CB -0.816 28.907 30.300 -0.962 0.000 1.557 223 R HN 0.410 nan 8.270 nan 0.000 0.551 224 K N 0.524 120.740 120.400 -0.307 0.000 2.682 224 K HA 0.266 4.795 4.320 0.348 0.000 0.189 224 K C -2.465 174.235 176.600 0.167 0.000 1.062 224 K CA -1.615 54.441 56.287 -0.386 0.000 0.997 224 K CB 1.439 33.594 32.500 -0.574 0.000 1.405 224 K HN 0.058 nan 8.250 nan 0.000 0.588 225 P HA 0.006 nan 4.420 nan 0.000 0.270 225 P C -0.126 177.399 177.300 0.376 0.000 1.223 225 P CA -0.048 63.256 63.100 0.341 0.000 0.785 225 P CB 0.433 32.332 31.700 0.331 0.000 0.923 226 T N 0.855 115.512 114.554 0.172 0.000 2.928 226 T HA 0.172 4.731 4.350 0.348 0.000 0.305 226 T C 0.322 174.846 174.700 -0.293 0.000 1.035 226 T CA 0.006 62.058 62.100 -0.080 0.000 1.145 226 T CB -0.019 68.786 68.868 -0.105 0.000 0.963 226 T HN 0.104 nan 8.240 nan 0.000 0.545 227 V N 4.210 123.637 119.914 -0.812 0.000 2.435 227 V HA 0.610 4.939 4.120 0.348 0.000 0.290 227 V C -0.548 174.963 176.094 -0.973 0.000 1.030 227 V CA -0.771 60.963 62.300 -0.944 0.000 0.881 227 V CB 0.870 31.650 31.823 -1.740 0.000 0.983 227 V HN 0.751 nan 8.190 nan 0.000 0.445 228 F N 0.433 120.190 119.950 -0.322 0.000 2.577 228 F HA 0.502 5.230 4.527 0.335 0.000 0.318 228 F C 0.699 176.424 175.800 -0.125 0.000 1.065 228 F CA -0.857 57.033 58.000 -0.183 0.000 0.929 228 F CB 1.847 40.775 39.000 -0.120 0.000 1.237 228 F HN 0.298 nan 8.300 nan 0.000 0.468 229 T N 1.623 116.223 114.554 0.076 0.000 2.870 229 T HA 0.108 4.666 4.350 0.348 0.000 0.300 229 T C 0.164 174.924 174.700 0.101 0.000 0.989 229 T CA -0.304 61.814 62.100 0.030 0.000 1.139 229 T CB 0.217 69.020 68.868 -0.108 0.000 0.920 229 T HN 0.474 nan 8.240 nan 0.000 0.537 230 R N 3.840 124.427 120.500 0.145 0.000 2.291 230 R HA 0.198 4.747 4.340 0.348 0.000 0.333 230 R C 0.973 177.400 176.300 0.211 0.000 1.082 230 R CA -0.276 55.909 56.100 0.142 0.000 0.948 230 R CB -0.141 30.216 30.300 0.095 0.000 1.009 230 R HN 0.514 nan 8.270 nan 0.000 0.460 231 V N 3.102 123.094 119.914 0.131 0.000 2.392 231 V HA -0.293 4.036 4.120 0.348 0.000 0.249 231 V C 2.149 178.324 176.094 0.136 0.000 1.059 231 V CA 2.331 64.713 62.300 0.137 0.000 1.051 231 V CB -0.478 31.361 31.823 0.026 0.000 0.658 231 V HN 0.944 nan 8.190 nan 0.000 0.455 232 S N 0.631 116.351 115.700 0.034 0.000 2.547 232 S HA 0.028 4.706 4.470 0.348 0.000 0.235 232 S C 1.703 176.296 174.600 -0.012 0.000 0.980 232 S CA 0.969 59.163 58.200 -0.010 0.000 0.941 232 S CB -0.260 62.911 63.200 -0.048 0.000 0.763 232 S HN 0.591 nan 8.310 nan 0.000 0.532 233 A N -0.301 122.510 122.820 -0.016 0.000 2.275 233 A HA 0.423 4.952 4.320 0.348 0.000 0.212 233 A C 0.851 178.169 177.584 -0.444 0.000 1.201 233 A CA -0.062 51.825 52.037 -0.249 0.000 0.843 233 A CB -0.298 18.475 19.000 -0.379 0.000 0.873 233 A HN 0.615 nan 8.150 nan 0.000 0.492 234 Y N -0.972 119.371 120.300 0.072 0.000 2.641 234 Y HA 0.266 5.030 4.550 0.356 0.000 0.248 234 Y C 1.531 177.553 175.900 0.203 0.000 1.170 234 Y CA -0.845 57.367 58.100 0.187 0.000 1.201 234 Y CB 0.301 38.899 38.460 0.230 0.000 1.232 234 Y HN 0.139 nan 8.280 nan 0.000 0.537 235 I N -0.480 120.195 120.570 0.176 0.000 2.163 235 I HA -0.287 4.091 4.170 0.348 0.000 0.243 235 I C 2.030 178.197 176.117 0.084 0.000 1.085 235 I CA 1.443 62.807 61.300 0.107 0.000 1.347 235 I CB -1.175 36.847 38.000 0.037 0.000 1.044 235 I HN 0.154 nan 8.210 nan 0.000 0.408 236 S N -0.027 115.724 115.700 0.084 0.000 2.356 236 S HA -0.238 4.440 4.470 0.348 0.000 0.223 236 S C 1.671 176.315 174.600 0.074 0.000 1.032 236 S CA 1.342 59.575 58.200 0.054 0.000 1.005 236 S CB -0.636 62.593 63.200 0.049 0.000 0.867 236 S HN 0.595 nan 8.310 nan 0.000 0.449 237 W N 2.495 123.817 121.300 0.037 0.000 2.317 237 W HA -0.157 4.706 4.660 0.338 0.000 0.318 237 W C 1.754 178.272 176.519 -0.001 0.000 1.227 237 W CA 1.230 58.610 57.345 0.058 0.000 1.269 237 W CB -0.667 28.939 29.460 0.242 0.000 1.155 237 W HN 0.185 nan 8.180 nan 0.000 0.484 238 I N 0.835 121.362 120.570 -0.072 0.000 2.091 238 I HA -0.439 3.940 4.170 0.348 0.000 0.239 238 I C 2.180 178.034 176.117 -0.439 0.000 1.061 238 I CA 2.367 63.452 61.300 -0.357 0.000 1.317 238 I CB -1.047 36.926 38.000 -0.046 0.000 1.031 238 I HN 0.130 nan 8.210 nan 0.000 0.401 239 N N 0.586 119.135 118.700 -0.251 0.000 2.149 239 N HA -0.203 4.745 4.740 0.348 0.000 0.188 239 N C 1.574 176.915 175.510 -0.282 0.000 1.019 239 N CA 1.483 54.389 53.050 -0.240 0.000 0.857 239 N CB -0.319 38.088 38.487 -0.134 0.000 0.997 239 N HN 0.416 nan 8.380 nan 0.000 0.426 240 N N 0.312 118.846 118.700 -0.277 0.000 2.043 240 N HA -0.129 4.820 4.740 0.348 0.000 0.193 240 N C 1.768 177.049 175.510 -0.381 0.000 1.037 240 N CA 1.010 53.899 53.050 -0.268 0.000 0.851 240 N CB 0.007 38.368 38.487 -0.211 0.000 1.027 240 N HN -0.032 nan 8.380 nan 0.000 0.422 241 V N 1.692 121.230 119.914 -0.626 0.000 2.255 241 V HA -0.242 4.087 4.120 0.348 0.000 0.247 241 V C 2.105 177.836 176.094 -0.606 0.000 1.051 241 V CA 1.582 63.495 62.300 -0.646 0.000 1.018 241 V CB -0.507 30.739 31.823 -0.962 0.000 0.641 241 V HN 0.321 nan 8.190 nan 0.000 0.445 242 I N 0.279 120.376 120.570 -0.788 0.000 2.286 242 I HA -0.232 4.147 4.170 0.348 0.000 0.248 242 I C 2.597 178.502 176.117 -0.354 0.000 1.115 242 I CA 1.373 62.151 61.300 -0.870 0.000 1.392 242 I CB -0.519 36.953 38.000 -0.879 0.000 1.065 242 I HN 0.297 nan 8.210 nan 0.000 0.418 243 A N 0.474 123.130 122.820 -0.272 0.000 1.930 243 A HA -0.181 4.348 4.320 0.348 0.000 0.217 243 A C 2.320 179.853 177.584 -0.085 0.000 1.175 243 A CA 1.930 53.882 52.037 -0.142 0.000 0.627 243 A CB -0.637 18.283 19.000 -0.133 0.000 0.815 243 A HN 0.508 nan 8.150 nan 0.000 0.443 244 S N -0.856 114.783 115.700 -0.103 0.000 2.631 244 S HA 0.171 4.850 4.470 0.348 0.000 0.217 244 S C 0.440 175.052 174.600 0.020 0.000 0.958 244 S CA -0.425 57.749 58.200 -0.043 0.000 0.920 244 S CB -0.233 62.932 63.200 -0.058 0.000 0.776 244 S HN 0.490 nan 8.310 nan 0.000 0.517 245 N N 0.000 118.748 118.700 0.080 0.000 1.763 245 N HA 0.000 4.949 4.740 0.348 0.000 0.220 245 N CA 0.000 53.184 53.050 0.223 0.000 0.885 245 N CB 0.000 38.748 38.487 0.434 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667