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 3mu8_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV 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 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.323 62.300 0.039 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 3.322 123.266 119.914 0.049 0.000 2.509 17 V HA 0.699 5.030 4.120 0.352 0.000 0.284 17 V C 1.330 177.454 176.094 0.050 0.000 1.047 17 V CA 0.923 63.251 62.300 0.047 0.000 0.952 17 V CB 1.173 33.023 31.823 0.046 0.000 0.988 17 V HN 1.630 nan 8.190 nan 0.000 0.469 18 G N 3.505 112.334 108.800 0.049 0.000 2.198 18 G HA2 -0.150 4.022 3.960 0.352 0.000 0.260 18 G HA3 -0.150 4.022 3.960 0.352 0.000 0.260 18 G C 0.478 175.419 174.900 0.068 0.000 1.025 18 G CA 0.133 45.266 45.100 0.055 0.000 0.769 18 G HN 1.314 nan 8.290 nan 0.000 0.507 19 G N -1.112 107.726 108.800 0.063 0.000 2.543 19 G HA2 0.865 5.037 3.960 0.352 0.000 0.290 19 G HA3 0.865 5.037 3.960 0.352 0.000 0.290 19 G C 0.242 175.185 174.900 0.071 0.000 1.310 19 G CA 0.566 45.711 45.100 0.074 0.000 1.025 19 G HN 1.405 nan 8.290 nan 0.000 0.502 20 T N -2.714 111.887 114.554 0.079 0.000 2.906 20 T HA 0.539 5.101 4.350 0.352 0.000 0.295 20 T C -0.435 174.298 174.700 0.056 0.000 1.061 20 T CA -0.728 61.415 62.100 0.070 0.000 1.000 20 T CB 2.191 71.112 68.868 0.088 0.000 1.103 20 T HN 0.630 nan 8.240 nan 0.000 0.486 21 E N 1.188 121.420 120.200 0.052 0.000 2.366 21 E HA 0.448 5.010 4.350 0.352 0.000 0.266 21 E C 0.274 176.930 176.600 0.093 0.000 1.015 21 E CA -0.750 55.685 56.400 0.058 0.000 0.906 21 E CB 0.429 30.178 29.700 0.082 0.000 0.979 21 E HN 0.878 nan 8.360 nan 0.000 0.443 22 A N 4.988 127.879 122.820 0.118 0.000 2.407 22 A HA 0.090 4.622 4.320 0.352 0.000 0.248 22 A C 0.075 177.755 177.584 0.160 0.000 1.082 22 A CA -0.528 51.606 52.037 0.161 0.000 0.785 22 A CB 0.522 19.675 19.000 0.256 0.000 1.020 22 A HN 0.736 nan 8.150 nan 0.000 0.489 23 Q N 0.465 120.266 119.800 0.003 0.000 2.392 23 Q HA 0.041 4.592 4.340 0.352 0.000 0.262 23 Q C 1.258 177.200 176.000 -0.097 0.000 1.003 23 Q CA 0.215 55.972 55.803 -0.076 0.000 0.888 23 Q CB 0.539 29.187 28.738 -0.149 0.000 1.260 23 Q HN 0.855 nan 8.270 nan 0.000 0.435 24 R N 0.959 121.332 120.500 -0.212 0.000 2.280 24 R HA -0.081 4.471 4.340 0.352 0.000 0.207 24 R C 0.401 176.728 176.300 0.045 0.000 1.043 24 R CA 1.387 57.372 56.100 -0.192 0.000 1.006 24 R CB -0.064 29.986 30.300 -0.416 0.000 0.885 24 R HN 0.460 nan 8.270 nan 0.000 0.467 25 N N -0.401 118.255 118.700 -0.074 0.000 2.234 25 N HA 0.097 5.049 4.740 0.352 0.000 0.227 25 N C 0.270 175.607 175.510 -0.288 0.000 1.151 25 N CA -0.266 52.686 53.050 -0.164 0.000 0.865 25 N CB 0.740 39.064 38.487 -0.273 0.000 1.066 25 N HN -0.014 nan 8.380 nan 0.000 0.515 26 S N -0.528 114.926 115.700 -0.410 0.000 2.414 26 S HA 0.069 4.751 4.470 0.352 0.000 0.227 26 S C -0.294 173.670 174.600 -1.060 0.000 1.022 26 S CA 0.542 58.215 58.200 -0.878 0.000 0.958 26 S CB -0.154 62.287 63.200 -1.264 0.000 0.797 26 S HN 0.609 nan 8.310 nan 0.000 0.493 27 W N 1.710 122.901 121.300 -0.182 0.000 1.683 27 W HA 0.363 5.239 4.660 0.359 0.000 0.295 27 W C -2.274 174.223 176.519 -0.037 0.000 0.865 27 W CA -1.436 55.790 57.345 -0.199 0.000 2.079 27 W CB 0.618 29.923 29.460 -0.259 0.000 2.263 27 W HN 0.070 nan 8.180 nan 0.000 0.427 28 P HA -0.105 nan 4.420 nan 0.000 0.242 28 P C 1.342 178.737 177.300 0.158 0.000 1.197 28 P CA 1.156 64.330 63.100 0.122 0.000 0.765 28 P CB 0.333 32.049 31.700 0.027 0.000 0.936 29 S N -1.919 113.902 115.700 0.202 0.000 2.548 29 S HA 0.021 4.702 4.470 0.352 0.000 0.215 29 S C 1.034 175.758 174.600 0.207 0.000 0.976 29 S CA -0.320 57.994 58.200 0.191 0.000 0.908 29 S CB -0.633 62.684 63.200 0.195 0.000 0.781 29 S HN 0.053 nan 8.310 nan 0.000 0.519 30 Q N 1.906 121.855 119.800 0.249 0.000 2.313 30 Q HA 0.491 5.042 4.340 0.352 0.000 0.266 30 Q C -0.394 175.772 176.000 0.278 0.000 0.989 30 Q CA -0.345 55.600 55.803 0.237 0.000 0.890 30 Q CB 0.416 29.270 28.738 0.194 0.000 1.200 30 Q HN 0.609 nan 8.270 nan 0.000 0.396 31 I N -0.096 120.641 120.570 0.279 0.000 2.910 31 I HA 0.671 5.053 4.170 0.352 0.000 0.310 31 I C -0.717 175.628 176.117 0.380 0.000 1.043 31 I CA -0.762 60.701 61.300 0.271 0.000 1.053 31 I CB 2.368 40.451 38.000 0.138 0.000 1.242 31 I HN 0.459 nan 8.210 nan 0.000 0.452 32 S N 3.770 119.585 115.700 0.192 0.000 2.433 32 S HA 0.663 5.345 4.470 0.352 0.000 0.310 32 S C -0.854 173.750 174.600 0.007 0.000 1.097 32 S CA -0.571 57.681 58.200 0.088 0.000 1.103 32 S CB 0.496 63.511 63.200 -0.307 0.000 0.992 32 S HN 0.731 nan 8.310 nan 0.000 0.469 33 L N 5.843 127.051 121.223 -0.025 0.000 2.264 33 L HA 0.545 5.097 4.340 0.352 0.000 0.289 33 L C -0.404 176.420 176.870 -0.076 0.000 1.044 33 L CA 0.467 55.281 54.840 -0.045 0.000 0.807 33 L CB 0.999 43.038 42.059 -0.035 0.000 1.192 33 L HN 0.755 nan 8.230 nan 0.000 0.425 34 Q N 4.092 123.900 119.800 0.013 0.000 2.433 34 Q HA 0.485 5.036 4.340 0.352 0.000 0.279 34 Q C -1.520 174.668 176.000 0.313 0.000 1.105 34 Q CA -0.731 55.121 55.803 0.082 0.000 0.815 34 Q CB 2.566 31.346 28.738 0.070 0.000 1.403 34 Q HN 0.691 nan 8.270 nan 0.000 0.435 35 Y N -2.547 117.917 120.300 0.274 0.000 2.833 35 Y HA 0.450 5.203 4.550 0.337 0.000 0.319 35 Y C 1.272 177.229 175.900 0.096 0.000 1.254 35 Y CA -0.977 57.267 58.100 0.241 0.000 1.138 35 Y CB 0.393 38.902 38.460 0.081 0.000 1.352 35 Y HN 0.591 nan 8.280 nan 0.000 0.546 36 S N -0.205 115.411 115.700 -0.140 0.000 2.523 36 S HA -0.165 4.516 4.470 0.352 0.000 0.264 36 S C 0.585 175.082 174.600 -0.170 0.000 0.978 36 S CA 1.386 59.505 58.200 -0.135 0.000 0.963 36 S CB -0.818 62.336 63.200 -0.077 0.000 0.737 36 S HN 0.717 nan 8.310 nan 0.000 0.528 37 S N -1.820 113.746 115.700 -0.224 0.000 2.806 37 S HA 0.748 5.430 4.470 0.352 0.000 0.315 37 S C -1.732 172.644 174.600 -0.373 0.000 1.127 37 S CA -0.861 57.229 58.200 -0.183 0.000 0.918 37 S CB 0.683 63.829 63.200 -0.089 0.000 1.240 37 S HN 0.465 nan 8.310 nan 0.000 0.552 38 W N 0.485 121.702 121.300 -0.138 0.000 2.819 38 W HA 0.741 5.611 4.660 0.351 0.000 0.337 38 W C -0.509 175.859 176.519 -0.252 0.000 1.077 38 W CA -0.558 56.673 57.345 -0.189 0.000 1.226 38 W CB 1.907 31.285 29.460 -0.135 0.000 1.419 38 W HN 0.767 nan 8.180 nan 0.000 0.502 39 A N 1.684 124.380 122.820 -0.207 0.000 2.356 39 A HA 0.472 5.004 4.320 0.352 0.000 0.310 39 A C -1.424 176.020 177.584 -0.232 0.000 1.075 39 A CA -0.827 51.028 52.037 -0.302 0.000 0.746 39 A CB 0.579 19.242 19.000 -0.563 0.000 1.221 39 A HN 0.766 nan 8.150 nan 0.000 0.443 40 H N 1.095 120.077 119.070 -0.147 0.000 2.964 40 H HA 0.307 5.004 4.556 0.235 0.000 0.328 40 H C 0.989 176.342 175.328 0.041 0.000 1.030 40 H CA 1.895 57.897 56.048 -0.076 0.000 1.445 40 H CB 1.046 30.733 29.762 -0.125 0.000 1.449 40 H HN 0.590 nan 8.280 nan 0.000 0.581 41 T N 2.940 117.256 114.554 -0.397 0.000 2.954 41 T HA 0.193 4.754 4.350 0.352 0.000 0.252 41 T C -0.302 174.241 174.700 -0.261 0.000 0.983 41 T CA 0.712 62.742 62.100 -0.116 0.000 0.941 41 T CB -0.302 68.701 68.868 0.226 0.000 1.141 41 T HN 0.816 nan 8.240 nan 0.000 0.500 42 C N -1.299 117.650 119.300 -0.584 0.000 3.233 42 C HA 0.868 5.540 4.460 0.352 0.000 0.358 42 C C 0.570 175.532 174.990 -0.046 0.000 1.461 42 C CA -0.660 58.239 59.018 -0.198 0.000 1.180 42 C CB 0.899 28.589 27.740 -0.083 0.000 1.604 42 C HN 0.385 nan 8.230 nan 0.000 0.437 43 G N -0.777 108.110 108.800 0.146 0.000 2.705 43 G HA2 0.911 5.083 3.960 0.352 0.000 0.299 43 G HA3 0.911 5.083 3.960 0.352 0.000 0.299 43 G C -0.181 174.787 174.900 0.113 0.000 1.315 43 G CA -0.178 45.063 45.100 0.235 0.000 1.045 43 G HN 2.205 nan 8.290 nan 0.000 0.517 44 G N -2.254 106.626 108.800 0.133 0.000 2.550 44 G HA2 0.542 4.714 3.960 0.352 0.000 0.293 44 G HA3 0.542 4.714 3.960 0.352 0.000 0.293 44 G C -1.460 173.499 174.900 0.097 0.000 1.402 44 G CA -0.353 44.797 45.100 0.083 0.000 0.784 44 G HN 0.711 nan 8.290 nan 0.000 0.482 45 T N 0.689 115.291 114.554 0.080 0.000 2.841 45 T HA 0.453 5.015 4.350 0.352 0.000 0.285 45 T C -0.649 174.111 174.700 0.100 0.000 0.991 45 T CA -0.356 61.797 62.100 0.089 0.000 0.966 45 T CB 1.668 70.569 68.868 0.056 0.000 0.962 45 T HN 0.531 nan 8.240 nan 0.000 0.438 46 L N 5.421 126.711 121.223 0.111 0.000 2.418 46 L HA 0.389 4.940 4.340 0.352 0.000 0.274 46 L C 0.871 177.805 176.870 0.106 0.000 1.135 46 L CA 0.284 55.189 54.840 0.108 0.000 0.870 46 L CB -0.098 42.022 42.059 0.101 0.000 1.154 46 L HN 0.783 nan 8.230 nan 0.000 0.462 47 I N 0.745 121.384 120.570 0.116 0.000 4.312 47 I HA 0.402 4.784 4.170 0.352 0.000 0.324 47 I C 0.439 176.613 176.117 0.094 0.000 1.298 47 I CA -0.202 61.153 61.300 0.091 0.000 1.231 47 I CB 0.051 38.088 38.000 0.061 0.000 1.152 47 I HN 0.377 nan 8.210 nan 0.000 0.421 48 R N 1.103 121.694 120.500 0.152 0.000 2.855 48 R HA 0.398 4.949 4.340 0.352 0.000 0.266 48 R C 0.118 176.503 176.300 0.142 0.000 1.034 48 R CA -0.635 55.560 56.100 0.159 0.000 0.944 48 R CB 0.871 31.329 30.300 0.264 0.000 1.219 48 R HN 0.065 nan 8.270 nan 0.000 0.474 49 Q N 0.866 120.729 119.800 0.105 0.000 2.364 49 Q HA -0.127 4.425 4.340 0.352 0.000 0.209 49 Q C 0.529 176.552 176.000 0.039 0.000 0.977 49 Q CA 1.500 57.341 55.803 0.064 0.000 0.885 49 Q CB 0.114 28.878 28.738 0.043 0.000 0.941 49 Q HN 0.426 nan 8.270 nan 0.000 0.464 50 N N -1.826 116.904 118.700 0.049 0.000 2.299 50 N HA 0.041 4.992 4.740 0.352 0.000 0.246 50 N C -1.367 173.996 175.510 -0.245 0.000 1.254 50 N CA -0.156 52.833 53.050 -0.102 0.000 0.879 50 N CB 0.024 38.405 38.487 -0.177 0.000 1.214 50 N HN 0.046 nan 8.380 nan 0.000 0.510 51 W N 0.137 121.430 121.300 -0.011 0.000 2.998 51 W HA 0.627 5.492 4.660 0.343 0.000 0.335 51 W C -0.924 175.593 176.519 -0.004 0.000 1.110 51 W CA -0.740 56.596 57.345 -0.016 0.000 1.230 51 W CB 2.017 31.459 29.460 -0.030 0.000 1.405 51 W HN -0.315 nan 8.180 nan 0.000 0.493 52 V N 4.321 124.390 119.914 0.258 0.000 2.604 52 V HA 0.466 4.798 4.120 0.352 0.000 0.305 52 V C -0.281 175.915 176.094 0.170 0.000 1.043 52 V CA -1.151 61.248 62.300 0.164 0.000 0.888 52 V CB 1.874 33.755 31.823 0.095 0.000 0.995 52 V HN 0.599 nan 8.190 nan 0.000 0.429 53 M N 3.982 123.653 119.600 0.120 0.000 2.238 53 M HA 0.622 5.313 4.480 0.352 0.000 0.350 53 M C -0.398 175.932 176.300 0.050 0.000 1.138 53 M CA 0.360 55.715 55.300 0.092 0.000 1.040 53 M CB 1.472 34.116 32.600 0.074 0.000 1.639 53 M HN 0.839 nan 8.290 nan 0.000 0.451 54 T N 2.659 117.224 114.554 0.018 0.000 2.696 54 T HA 0.801 5.363 4.350 0.352 0.000 0.291 54 T C -1.435 173.193 174.700 -0.121 0.000 1.095 54 T CA -0.475 61.600 62.100 -0.041 0.000 1.026 54 T CB 1.450 70.294 68.868 -0.040 0.000 1.390 54 T HN 0.809 nan 8.240 nan 0.000 0.513 55 A N 0.608 123.300 122.820 -0.214 0.000 2.354 55 A HA 0.702 5.233 4.320 0.352 0.000 0.269 55 A C 1.551 178.865 177.584 -0.449 0.000 1.109 55 A CA 0.276 52.099 52.037 -0.356 0.000 0.800 55 A CB 0.137 18.860 19.000 -0.462 0.000 1.045 55 A HN 1.194 nan 8.150 nan 0.000 0.489 56 A N 1.184 123.633 122.820 -0.618 0.000 1.908 56 A HA -0.201 4.331 4.320 0.352 0.000 0.218 56 A C 1.839 179.028 177.584 -0.659 0.000 1.181 56 A CA 1.944 53.499 52.037 -0.803 0.000 0.627 56 A CB -1.101 17.000 19.000 -1.499 0.000 0.818 56 A HN 1.117 nan 8.150 nan 0.000 0.445 57 H N -1.776 116.914 119.070 -0.632 0.000 2.521 57 H HA -0.077 4.700 4.556 0.368 0.000 0.286 57 H C 1.819 177.121 175.328 -0.043 0.000 1.034 57 H CA 1.370 57.340 56.048 -0.129 0.000 1.278 57 H CB -0.690 29.114 29.762 0.070 0.000 1.386 57 H HN 0.432 nan 8.280 nan 0.000 0.567 58 C N 1.500 120.532 119.300 -0.447 0.000 2.446 58 C HA -0.006 4.665 4.460 0.352 0.000 0.279 58 C C 2.369 177.303 174.990 -0.093 0.000 1.366 58 C CA 0.781 59.651 59.018 -0.246 0.000 1.763 58 C CB -0.591 26.984 27.740 -0.275 0.000 1.929 58 C HN 0.674 nan 8.230 nan 0.000 0.509 59 V N -2.918 116.945 119.914 -0.085 0.000 3.043 59 V HA 0.283 4.615 4.120 0.352 0.000 0.357 59 V C 0.813 176.926 176.094 0.031 0.000 1.372 59 V CA 0.421 62.708 62.300 -0.022 0.000 1.214 59 V CB -0.576 31.236 31.823 -0.019 0.000 1.224 59 V HN 0.171 nan 8.190 nan 0.000 0.507 60 D N 1.744 122.188 120.400 0.072 0.000 2.144 60 D HA -0.013 4.839 4.640 0.352 0.000 0.200 60 D C 1.248 177.593 176.300 0.076 0.000 0.978 60 D CA 0.990 55.073 54.000 0.138 0.000 0.833 60 D CB 0.133 41.065 40.800 0.220 0.000 0.961 60 D HN 0.534 nan 8.370 nan 0.000 0.470 61 R N 1.198 121.715 120.500 0.028 0.000 2.539 61 R HA 0.148 4.700 4.340 0.352 0.000 0.275 61 R C 0.363 176.654 176.300 -0.014 0.000 1.077 61 R CA -0.226 55.866 56.100 -0.013 0.000 1.097 61 R CB 0.701 30.954 30.300 -0.078 0.000 1.018 61 R HN -0.040 nan 8.270 nan 0.000 0.483 62 E N 3.373 123.564 120.200 -0.015 0.000 2.515 62 E HA 0.065 4.627 4.350 0.352 0.000 0.315 62 E C -0.100 176.491 176.600 -0.015 0.000 1.523 62 E CA 0.136 56.535 56.400 -0.003 0.000 1.704 62 E CB -0.259 29.441 29.700 0.001 0.000 1.395 62 E HN 0.337 nan 8.360 nan 0.000 0.490 63 L N -0.161 121.050 121.223 -0.020 0.000 2.365 63 L HA 0.379 4.930 4.340 0.352 0.000 0.267 63 L C 0.950 177.851 176.870 0.052 0.000 1.033 63 L CA -0.775 54.060 54.840 -0.008 0.000 0.802 63 L CB 0.957 42.978 42.059 -0.064 0.000 1.267 63 L HN -0.066 nan 8.230 nan 0.000 0.457 64 T N 0.425 115.028 114.554 0.080 0.000 2.847 64 T HA 0.637 5.198 4.350 0.352 0.000 0.279 64 T C -0.335 174.525 174.700 0.267 0.000 0.984 64 T CA -0.538 61.641 62.100 0.131 0.000 0.988 64 T CB 1.147 70.064 68.868 0.081 0.000 1.040 64 T HN 0.738 nan 8.240 nan 0.000 0.528 65 R N -1.544 119.020 120.500 0.106 0.000 2.825 65 R HA 0.581 5.133 4.340 0.352 0.000 0.274 65 R C -2.430 173.804 176.300 -0.109 0.000 1.026 65 R CA -0.902 55.119 56.100 -0.132 0.000 0.867 65 R CB 0.452 30.414 30.300 -0.564 0.000 1.268 65 R HN 0.385 nan 8.270 nan 0.000 0.491 66 V N 1.661 121.509 119.914 -0.109 0.000 2.547 66 V HA 0.551 4.882 4.120 0.352 0.000 0.299 66 V C -0.552 175.471 176.094 -0.118 0.000 1.040 66 V CA -0.709 61.543 62.300 -0.080 0.000 0.913 66 V CB 1.968 33.764 31.823 -0.044 0.000 0.992 66 V HN 0.536 nan 8.190 nan 0.000 0.449 67 V N 5.291 125.131 119.914 -0.123 0.000 2.378 67 V HA 0.519 4.851 4.120 0.352 0.000 0.288 67 V C -0.136 175.881 176.094 -0.128 0.000 1.016 67 V CA -0.633 61.539 62.300 -0.212 0.000 0.840 67 V CB 1.604 33.269 31.823 -0.265 0.000 0.994 67 V HN 0.722 nan 8.190 nan 0.000 0.431 68 V N 1.620 121.450 119.914 -0.140 0.000 2.850 68 V HA 0.995 5.326 4.120 0.352 0.000 0.315 68 V C 0.992 177.056 176.094 -0.050 0.000 1.064 68 V CA 0.140 62.420 62.300 -0.032 0.000 0.979 68 V CB 1.111 32.928 31.823 -0.009 0.000 1.039 68 V HN 1.560 nan 8.190 nan 0.000 0.452 69 G N 1.349 110.187 108.800 0.064 0.000 2.160 69 G HA2 -0.242 3.930 3.960 0.352 0.000 0.251 69 G HA3 -0.242 3.930 3.960 0.352 0.000 0.251 69 G C -0.052 174.874 174.900 0.044 0.000 1.008 69 G CA 0.607 45.750 45.100 0.072 0.000 0.724 69 G HN 1.383 nan 8.290 nan 0.000 0.514 70 E N -0.905 119.370 120.200 0.125 0.000 2.249 70 E HA 0.664 5.226 4.350 0.352 0.000 0.280 70 E C 0.755 177.624 176.600 0.448 0.000 1.016 70 E CA -0.662 55.828 56.400 0.150 0.000 0.830 70 E CB 0.860 30.555 29.700 -0.009 0.000 1.081 70 E HN 0.404 nan 8.360 nan 0.000 0.395 71 H N 2.650 121.884 119.070 0.274 0.000 2.348 71 H HA 0.344 5.114 4.556 0.357 0.000 0.233 71 H C -0.504 175.071 175.328 0.411 0.000 0.889 71 H CA 0.019 56.271 56.048 0.340 0.000 1.034 71 H CB 0.575 30.429 29.762 0.153 0.000 1.393 71 H HN 0.381 nan 8.280 nan 0.000 0.422 72 N N 1.201 120.023 118.700 0.203 0.000 2.446 72 N HA 0.111 5.062 4.740 0.352 0.000 0.265 72 N C 0.576 176.089 175.510 0.005 0.000 0.975 72 N CA -0.098 53.015 53.050 0.105 0.000 0.928 72 N CB 1.285 39.841 38.487 0.115 0.000 1.160 72 N HN 0.363 nan 8.380 nan 0.000 0.495 73 L N 2.622 123.784 121.223 -0.103 0.000 2.191 73 L HA -0.120 4.431 4.340 0.352 0.000 0.212 73 L C 1.682 178.497 176.870 -0.092 0.000 1.103 73 L CA 1.014 55.717 54.840 -0.228 0.000 0.769 73 L CB -0.123 41.723 42.059 -0.354 0.000 0.908 73 L HN 0.651 nan 8.230 nan 0.000 0.438 74 N N -1.852 116.826 118.700 -0.036 0.000 2.205 74 N HA 0.026 4.978 4.740 0.352 0.000 0.201 74 N C 0.307 175.822 175.510 0.009 0.000 1.128 74 N CA -0.177 52.867 53.050 -0.011 0.000 0.867 74 N CB 0.660 39.145 38.487 -0.004 0.000 0.996 74 N HN 0.383 nan 8.380 nan 0.000 0.503 75 Q N 0.967 120.779 119.800 0.020 0.000 2.377 75 Q HA 0.236 4.787 4.340 0.352 0.000 0.271 75 Q C -1.334 174.687 176.000 0.036 0.000 1.077 75 Q CA -0.936 54.885 55.803 0.030 0.000 0.820 75 Q CB 2.046 30.809 28.738 0.041 0.000 1.347 75 Q HN 0.040 nan 8.270 nan 0.000 0.444 76 N N 0.938 119.657 118.700 0.032 0.000 2.452 76 N HA 0.005 4.957 4.740 0.352 0.000 0.266 76 N C -0.271 175.249 175.510 0.017 0.000 1.175 76 N CA 0.602 53.672 53.050 0.033 0.000 0.945 76 N CB 0.485 38.988 38.487 0.027 0.000 1.063 76 N HN 0.531 nan 8.380 nan 0.000 0.472 77 N N 2.238 120.941 118.700 0.005 0.000 2.392 77 N HA 0.147 5.098 4.740 0.352 0.000 0.177 77 N C 0.786 176.242 175.510 -0.089 0.000 1.066 77 N CA 0.497 53.529 53.050 -0.030 0.000 0.895 77 N CB 0.290 38.762 38.487 -0.026 0.000 0.988 77 N HN 0.741 nan 8.380 nan 0.000 0.457 78 G N 0.349 109.108 108.800 -0.068 0.000 2.148 78 G HA2 -0.298 3.873 3.960 0.352 0.000 0.254 78 G HA3 -0.298 3.873 3.960 0.352 0.000 0.254 78 G C 0.784 175.604 174.900 -0.133 0.000 0.981 78 G CA 1.096 46.150 45.100 -0.077 0.000 0.670 78 G HN 0.476 nan 8.290 nan 0.000 0.528 79 T N -2.925 111.516 114.554 -0.189 0.000 3.058 79 T HA 0.456 5.017 4.350 0.352 0.000 0.278 79 T C 0.356 174.953 174.700 -0.172 0.000 0.974 79 T CA 0.510 62.458 62.100 -0.254 0.000 0.893 79 T CB 0.835 69.347 68.868 -0.593 0.000 1.138 79 T HN 0.319 nan 8.240 nan 0.000 0.529 80 E N 2.080 122.168 120.200 -0.186 0.000 2.354 80 E HA 0.474 5.036 4.350 0.352 0.000 0.269 80 E C -0.364 176.008 176.600 -0.379 0.000 1.036 80 E CA -0.048 56.145 56.400 -0.345 0.000 0.876 80 E CB 0.677 30.045 29.700 -0.554 0.000 1.009 80 E HN 0.465 nan 8.360 nan 0.000 0.416 81 Q N 1.776 121.323 119.800 -0.421 0.000 2.353 81 Q HA 0.423 4.975 4.340 0.352 0.000 0.268 81 Q C -1.259 174.472 176.000 -0.448 0.000 1.045 81 Q CA -0.721 54.899 55.803 -0.306 0.000 0.811 81 Q CB 1.593 30.254 28.738 -0.129 0.000 1.305 81 Q HN 0.510 nan 8.270 nan 0.000 0.447 82 Y N 0.597 120.830 120.300 -0.113 0.000 2.341 82 Y HA 0.589 5.350 4.550 0.350 0.000 0.338 82 Y C -0.432 175.372 175.900 -0.160 0.000 0.965 82 Y CA -0.955 57.037 58.100 -0.180 0.000 1.108 82 Y CB 1.842 40.161 38.460 -0.236 0.000 1.180 82 Y HN 0.349 nan 8.280 nan 0.000 0.458 83 V N 3.175 123.060 119.914 -0.049 0.000 2.733 83 V HA 0.790 5.121 4.120 0.352 0.000 0.306 83 V C 0.002 176.047 176.094 -0.082 0.000 1.084 83 V CA -0.544 61.720 62.300 -0.059 0.000 0.905 83 V CB 1.563 33.351 31.823 -0.058 0.000 1.010 83 V HN 0.900 nan 8.190 nan 0.000 0.424 84 G N 4.569 113.331 108.800 -0.062 0.000 2.544 84 G HA2 0.431 4.602 3.960 0.352 0.000 0.242 84 G HA3 0.431 4.602 3.960 0.352 0.000 0.242 84 G C -0.378 174.495 174.900 -0.045 0.000 1.247 84 G CA -0.251 44.825 45.100 -0.040 0.000 0.840 84 G HN 0.953 nan 8.290 nan 0.000 0.578 85 V N 1.621 121.522 119.914 -0.021 0.000 2.432 85 V HA 0.139 4.471 4.120 0.352 0.000 0.271 85 V C 1.152 177.222 176.094 -0.040 0.000 1.046 85 V CA -0.041 62.236 62.300 -0.038 0.000 0.945 85 V CB 1.177 32.996 31.823 -0.006 0.000 0.992 85 V HN 1.006 nan 8.190 nan 0.000 0.471 86 Q N 4.044 123.791 119.800 -0.089 0.000 2.259 86 Q HA 0.169 4.720 4.340 0.352 0.000 0.201 86 Q C 0.772 176.726 176.000 -0.076 0.000 0.938 86 Q CA 0.788 56.541 55.803 -0.085 0.000 0.872 86 Q CB 0.529 29.191 28.738 -0.126 0.000 0.971 86 Q HN 0.689 nan 8.270 nan 0.000 0.494 87 K N 0.209 120.547 120.400 -0.104 0.000 2.523 87 K HA 0.430 4.961 4.320 0.352 0.000 0.257 87 K C -1.749 174.839 176.600 -0.020 0.000 0.932 87 K CA -0.505 55.748 56.287 -0.056 0.000 0.812 87 K CB 1.566 34.025 32.500 -0.069 0.000 1.326 87 K HN 0.046 nan 8.250 nan 0.000 0.433 88 I N 3.869 124.461 120.570 0.037 0.000 2.389 88 I HA 0.286 4.667 4.170 0.352 0.000 0.288 88 I C -0.820 175.368 176.117 0.119 0.000 0.999 88 I CA -1.155 60.192 61.300 0.077 0.000 1.129 88 I CB 1.991 40.027 38.000 0.060 0.000 1.288 88 I HN 0.217 nan 8.210 nan 0.000 0.444 89 V N 7.431 127.452 119.914 0.179 0.000 2.293 89 V HA 0.307 4.638 4.120 0.352 0.000 0.275 89 V C 0.189 176.448 176.094 0.275 0.000 1.021 89 V CA -0.631 61.791 62.300 0.203 0.000 0.815 89 V CB 1.452 33.386 31.823 0.185 0.000 1.025 89 V HN 0.397 nan 8.190 nan 0.000 0.448 90 V N 3.836 123.884 119.914 0.223 0.000 2.644 90 V HA 0.282 4.614 4.120 0.352 0.000 0.295 90 V C 0.608 176.837 176.094 0.226 0.000 1.053 90 V CA -0.735 61.677 62.300 0.187 0.000 0.987 90 V CB 1.361 33.260 31.823 0.127 0.000 1.006 90 V HN 0.808 nan 8.190 nan 0.000 0.472 91 H N 6.769 125.801 119.070 -0.063 0.000 3.034 91 H HA 0.036 4.802 4.556 0.350 0.000 0.324 91 H C -1.674 173.587 175.328 -0.112 0.000 1.015 91 H CA -1.110 54.726 56.048 -0.353 0.000 1.429 91 H CB 1.677 31.032 29.762 -0.678 0.000 1.429 91 H HN 0.365 nan 8.280 nan 0.000 0.585 92 P HA -0.121 nan 4.420 nan 0.000 0.225 92 P C 0.219 177.601 177.300 0.137 0.000 1.148 92 P CA 1.138 64.169 63.100 -0.115 0.000 0.779 92 P CB 0.024 31.577 31.700 -0.244 0.000 0.780 93 Y N -2.931 117.475 120.300 0.177 0.000 2.457 93 Y HA 0.167 4.929 4.550 0.354 0.000 0.263 93 Y C 1.181 177.027 175.900 -0.090 0.000 1.164 93 Y CA -1.894 56.095 58.100 -0.184 0.000 1.274 93 Y CB -1.229 36.737 38.460 -0.823 0.000 1.097 93 Y HN 0.064 nan 8.280 nan 0.000 0.523 94 W N 3.298 124.669 121.300 0.118 0.000 2.264 94 W HA 0.132 5.014 4.660 0.370 0.000 0.331 94 W C -0.607 175.972 176.519 0.100 0.000 1.364 94 W CA 0.232 57.660 57.345 0.138 0.000 1.253 94 W CB 0.650 30.175 29.460 0.107 0.000 1.215 94 W HN 0.059 nan 8.180 nan 0.000 0.561 95 N N 3.983 122.192 118.700 -0.818 0.000 2.448 95 N HA 0.043 4.994 4.740 0.352 0.000 0.279 95 N C 0.699 175.401 175.510 -1.348 0.000 1.025 95 N CA -0.103 52.450 53.050 -0.829 0.000 0.898 95 N CB 1.663 39.916 38.487 -0.391 0.000 1.303 95 N HN 0.497 nan 8.380 nan 0.000 0.495 96 T N 1.563 115.500 114.554 -1.027 0.000 2.778 96 T HA -0.156 4.405 4.350 0.352 0.000 0.269 96 T C 0.530 175.011 174.700 -0.366 0.000 1.050 96 T CA 1.684 63.465 62.100 -0.532 0.000 1.137 96 T CB -0.149 68.653 68.868 -0.110 0.000 0.860 96 T HN 0.479 nan 8.240 nan 0.000 0.468 97 D N 0.890 121.098 120.400 -0.319 0.000 2.378 97 D HA 0.133 4.985 4.640 0.352 0.000 0.227 97 D C 0.724 176.891 176.300 -0.221 0.000 1.012 97 D CA 0.538 54.413 54.000 -0.209 0.000 0.905 97 D CB 0.051 40.757 40.800 -0.156 0.000 0.895 97 D HN 0.513 nan 8.370 nan 0.000 0.532 98 D N -2.687 117.520 120.400 -0.321 0.000 3.455 98 D HA 0.505 5.356 4.640 0.352 0.000 0.320 98 D C -0.096 176.047 176.300 -0.262 0.000 1.401 98 D CA 0.465 54.317 54.000 -0.248 0.000 0.982 98 D CB 0.483 41.182 40.800 -0.168 0.000 1.397 98 D HN -0.170 nan 8.370 nan 0.000 0.607 99 A N -1.257 121.546 122.820 -0.029 0.000 3.612 99 A HA 0.293 4.825 4.320 0.352 0.000 0.226 99 A C 1.524 179.073 177.584 -0.058 0.000 0.966 99 A CA 1.457 53.506 52.037 0.021 0.000 1.801 99 A CB -2.248 16.810 19.000 0.096 0.000 0.830 99 A HN 2.010 nan 8.150 nan 0.000 0.752 100 G N -2.407 106.391 108.800 -0.004 0.000 2.545 100 G HA2 0.208 4.380 3.960 0.352 0.000 0.216 100 G HA3 0.208 4.380 3.960 0.352 0.000 0.216 100 G C 0.373 175.302 174.900 0.048 0.000 1.314 100 G CA 0.674 45.700 45.100 -0.123 0.000 0.906 100 G HN 1.934 nan 8.290 nan 0.000 0.563 101 Y N -1.611 118.754 120.300 0.107 0.000 4.490 101 Y HA -0.156 4.605 4.550 0.350 0.000 0.233 101 Y C 0.823 176.666 175.900 -0.095 0.000 1.101 101 Y CA 0.906 58.945 58.100 -0.102 0.000 2.010 101 Y CB -1.938 36.514 38.460 -0.014 0.000 1.622 101 Y HN 0.753 nan 8.280 nan 0.000 0.675 102 D N 1.680 122.051 120.400 -0.048 0.000 2.551 102 D HA 0.490 5.341 4.640 0.352 0.000 0.223 102 D C -0.056 175.990 176.300 -0.423 0.000 1.144 102 D CA 0.408 54.212 54.000 -0.328 0.000 1.025 102 D CB -0.311 40.421 40.800 -0.113 0.000 1.085 102 D HN 0.471 nan 8.370 nan 0.000 0.506 103 I N 0.884 121.168 120.570 -0.478 0.000 2.787 103 I HA 0.625 5.007 4.170 0.352 0.000 0.294 103 I C -1.921 174.063 176.117 -0.221 0.000 1.365 103 I CA -0.552 60.523 61.300 -0.374 0.000 1.029 103 I CB 1.715 39.382 38.000 -0.556 0.000 1.313 103 I HN 0.249 nan 8.210 nan 0.000 0.431 104 A N 7.042 129.846 122.820 -0.027 0.000 2.594 104 A HA 0.827 5.358 4.320 0.352 0.000 0.295 104 A C -2.132 175.583 177.584 0.219 0.000 1.071 104 A CA -0.543 51.582 52.037 0.147 0.000 0.685 104 A CB 1.810 20.813 19.000 0.005 0.000 1.285 104 A HN 0.599 nan 8.150 nan 0.000 0.405 105 L N 1.373 122.763 121.223 0.278 0.000 2.346 105 L HA 0.617 5.169 4.340 0.352 0.000 0.276 105 L C -1.029 176.035 176.870 0.323 0.000 1.006 105 L CA -0.507 54.495 54.840 0.270 0.000 0.817 105 L CB 1.684 43.824 42.059 0.135 0.000 1.272 105 L HN 0.596 nan 8.230 nan 0.000 0.421 106 L N 3.398 124.795 121.223 0.291 0.000 2.325 106 L HA 0.566 5.117 4.340 0.352 0.000 0.281 106 L C -0.184 176.631 176.870 -0.091 0.000 1.004 106 L CA -0.541 54.360 54.840 0.102 0.000 0.823 106 L CB 1.868 43.953 42.059 0.043 0.000 1.236 106 L HN 0.576 nan 8.230 nan 0.000 0.415 107 R N 3.617 123.829 120.500 -0.480 0.000 2.254 107 R HA 0.554 5.106 4.340 0.352 0.000 0.318 107 R C -0.773 175.231 176.300 -0.494 0.000 1.031 107 R CA -0.512 54.984 56.100 -1.005 0.000 0.905 107 R CB 0.747 30.244 30.300 -1.338 0.000 1.050 107 R HN 0.601 nan 8.270 nan 0.000 0.456 108 L N 3.599 124.571 121.223 -0.418 0.000 2.418 108 L HA 0.277 4.828 4.340 0.352 0.000 0.265 108 L C 1.431 178.181 176.870 -0.200 0.000 1.143 108 L CA -0.351 54.352 54.840 -0.227 0.000 0.809 108 L CB 1.262 43.226 42.059 -0.158 0.000 1.124 108 L HN 0.820 nan 8.230 nan 0.000 0.456 109 A N 1.631 124.375 122.820 -0.127 0.000 2.014 109 A HA -0.015 4.516 4.320 0.352 0.000 0.218 109 A C 0.724 178.259 177.584 -0.082 0.000 1.163 109 A CA 1.078 53.057 52.037 -0.096 0.000 0.652 109 A CB -0.059 18.905 19.000 -0.060 0.000 0.808 109 A HN 0.780 nan 8.150 nan 0.000 0.449 110 Q N -1.317 118.436 119.800 -0.078 0.000 2.451 110 Q HA 0.559 5.111 4.340 0.352 0.000 0.281 110 Q C -0.925 175.037 176.000 -0.062 0.000 1.099 110 Q CA -0.341 55.427 55.803 -0.058 0.000 0.806 110 Q CB 2.078 30.794 28.738 -0.038 0.000 1.419 110 Q HN 0.161 nan 8.270 nan 0.000 0.427 111 S N 0.604 116.278 115.700 -0.044 0.000 2.523 111 S HA 0.421 5.103 4.470 0.352 0.000 0.275 111 S C -0.042 174.548 174.600 -0.017 0.000 1.281 111 S CA -0.782 57.401 58.200 -0.029 0.000 1.050 111 S CB 0.398 63.590 63.200 -0.012 0.000 0.937 111 S HN 0.460 nan 8.310 nan 0.000 0.492 112 V N 2.117 122.024 119.914 -0.011 0.000 3.003 112 V HA 0.504 4.835 4.120 0.352 0.000 0.305 112 V C 0.340 176.438 176.094 0.006 0.000 1.078 112 V CA -0.521 61.775 62.300 -0.006 0.000 1.083 112 V CB 0.593 32.413 31.823 -0.006 0.000 1.039 112 V HN 0.692 nan 8.190 nan 0.000 0.481 113 T N 5.101 119.659 114.554 0.007 0.000 2.806 113 T HA 0.542 5.103 4.350 0.352 0.000 0.290 113 T C -0.034 174.679 174.700 0.023 0.000 0.966 113 T CA -0.255 61.853 62.100 0.014 0.000 1.060 113 T CB 0.619 69.495 68.868 0.013 0.000 0.927 113 T HN 0.594 nan 8.240 nan 0.000 0.485 114 L N 4.549 125.785 121.223 0.023 0.000 2.371 114 L HA 0.537 5.088 4.340 0.352 0.000 0.272 114 L C 0.486 177.368 176.870 0.020 0.000 1.124 114 L CA -0.603 54.252 54.840 0.024 0.000 0.816 114 L CB 0.469 42.540 42.059 0.020 0.000 1.129 114 L HN 0.813 nan 8.230 nan 0.000 0.448 115 N N -1.315 117.395 118.700 0.016 0.000 3.449 115 N HA 0.058 5.010 4.740 0.352 0.000 0.312 115 N C 0.141 175.603 175.510 -0.079 0.000 1.557 115 N CA -0.204 52.842 53.050 -0.006 0.000 0.864 115 N CB 0.413 38.931 38.487 0.051 0.000 1.799 115 N HN 0.321 nan 8.380 nan 0.000 0.554 116 S N -1.957 113.617 115.700 -0.210 0.000 2.507 116 S HA -0.074 4.608 4.470 0.352 0.000 0.235 116 S C 0.352 174.630 174.600 -0.537 0.000 0.988 116 S CA 0.699 58.657 58.200 -0.403 0.000 0.944 116 S CB -0.778 62.105 63.200 -0.530 0.000 0.762 116 S HN 0.545 nan 8.310 nan 0.000 0.526 117 Y N 0.585 120.875 120.300 -0.016 0.000 2.449 117 Y HA 0.522 5.280 4.550 0.347 0.000 0.254 117 Y C 0.234 176.147 175.900 0.022 0.000 1.140 117 Y CA -0.582 57.517 58.100 -0.001 0.000 1.272 117 Y CB 0.664 39.124 38.460 -0.000 0.000 1.114 117 Y HN 0.119 nan 8.280 nan 0.000 0.525 118 V N 1.825 121.802 119.914 0.104 0.000 2.462 118 V HA 0.425 4.756 4.120 0.352 0.000 0.288 118 V C -0.750 175.376 176.094 0.054 0.000 1.020 118 V CA -0.747 61.607 62.300 0.090 0.000 0.857 118 V CB 1.431 33.302 31.823 0.080 0.000 1.013 118 V HN -0.016 nan 8.190 nan 0.000 0.431 119 Q N 3.113 122.951 119.800 0.063 0.000 2.462 119 Q HA 0.610 5.161 4.340 0.352 0.000 0.285 119 Q C -1.067 174.978 176.000 0.074 0.000 1.035 119 Q CA -0.758 55.076 55.803 0.052 0.000 0.799 119 Q CB 3.313 32.071 28.738 0.034 0.000 1.452 119 Q HN 0.595 nan 8.270 nan 0.000 0.404 120 L N 0.690 121.953 121.223 0.068 0.000 2.397 120 L HA 0.436 4.987 4.340 0.352 0.000 0.271 120 L C 1.014 177.940 176.870 0.093 0.000 1.148 120 L CA -0.456 54.431 54.840 0.078 0.000 0.825 120 L CB 0.464 42.561 42.059 0.064 0.000 1.117 120 L HN 0.659 nan 8.230 nan 0.000 0.456 121 G N 2.126 110.990 108.800 0.105 0.000 2.403 121 G HA2 0.410 4.581 3.960 0.352 0.000 0.259 121 G HA3 0.410 4.581 3.960 0.352 0.000 0.259 121 G C -0.303 174.654 174.900 0.096 0.000 1.244 121 G CA -0.395 44.780 45.100 0.125 0.000 0.849 121 G HN 0.328 nan 8.290 nan 0.000 0.532 122 V N 3.240 123.221 119.914 0.112 0.000 2.509 122 V HA 0.342 4.673 4.120 0.352 0.000 0.284 122 V C 0.538 176.664 176.094 0.054 0.000 1.047 122 V CA -0.445 61.902 62.300 0.079 0.000 0.952 122 V CB 1.158 33.036 31.823 0.092 0.000 0.988 122 V HN 0.493 nan 8.190 nan 0.000 0.469 123 L N 5.764 126.994 121.223 0.013 0.000 2.334 123 L HA 0.558 5.109 4.340 0.352 0.000 0.272 123 L C -2.275 174.548 176.870 -0.080 0.000 1.020 123 L CA -1.887 52.931 54.840 -0.037 0.000 0.812 123 L CB 1.989 44.034 42.059 -0.024 0.000 1.264 123 L HN 0.423 nan 8.230 nan 0.000 0.439 124 P HA 0.200 nan 4.420 nan 0.000 0.274 124 P C -0.801 176.439 177.300 -0.100 0.000 1.246 124 P CA -0.578 62.392 63.100 -0.217 0.000 0.795 124 P CB 0.494 31.894 31.700 -0.499 0.000 1.006 125 R N 0.413 120.882 120.500 -0.052 0.000 2.643 125 R HA 0.368 4.920 4.340 0.352 0.000 0.270 125 R C 0.305 176.590 176.300 -0.026 0.000 1.061 125 R CA -0.302 55.783 56.100 -0.025 0.000 1.107 125 R CB 0.202 30.498 30.300 -0.006 0.000 0.999 125 R HN 0.561 nan 8.270 nan 0.000 0.460 126 A N 1.349 124.159 122.820 -0.015 0.000 2.584 126 A HA 0.275 4.806 4.320 0.352 0.000 0.239 126 A C 1.345 178.922 177.584 -0.012 0.000 1.043 126 A CA 0.975 53.006 52.037 -0.012 0.000 0.756 126 A CB -0.372 18.625 19.000 -0.005 0.000 0.963 126 A HN 0.959 nan 8.150 nan 0.000 0.511 127 G N 1.973 110.763 108.800 -0.017 0.000 2.199 127 G HA2 -0.224 3.947 3.960 0.352 0.000 0.254 127 G HA3 -0.224 3.947 3.960 0.352 0.000 0.254 127 G C 0.503 175.402 174.900 -0.001 0.000 0.982 127 G CA 0.504 45.593 45.100 -0.017 0.000 0.632 127 G HN 1.288 nan 8.290 nan 0.000 0.529 128 T N 2.457 117.018 114.554 0.013 0.000 2.902 128 T HA 0.474 5.035 4.350 0.352 0.000 0.301 128 T C 0.361 175.104 174.700 0.071 0.000 1.012 128 T CA 0.458 62.587 62.100 0.048 0.000 1.151 128 T CB 1.027 69.945 68.868 0.084 0.000 0.946 128 T HN 0.272 nan 8.240 nan 0.000 0.542 129 I N 4.063 124.667 120.570 0.057 0.000 2.466 129 I HA 0.359 4.740 4.170 0.352 0.000 0.289 129 I C 0.139 176.274 176.117 0.030 0.000 1.026 129 I CA -0.807 60.520 61.300 0.046 0.000 1.078 129 I CB 1.550 39.559 38.000 0.015 0.000 1.249 129 I HN 0.491 nan 8.210 nan 0.000 0.429 130 L N 4.288 125.514 121.223 0.006 0.000 2.395 130 L HA 0.523 5.074 4.340 0.352 0.000 0.269 130 L C 0.975 177.824 176.870 -0.036 0.000 1.133 130 L CA -0.579 54.231 54.840 -0.049 0.000 0.812 130 L CB 1.049 43.018 42.059 -0.149 0.000 1.125 130 L HN 0.701 nan 8.230 nan 0.000 0.452 131 A N 2.276 125.074 122.820 -0.038 0.000 2.466 131 A HA 0.053 4.585 4.320 0.352 0.000 0.238 131 A C 0.183 177.746 177.584 -0.036 0.000 1.074 131 A CA -0.256 51.765 52.037 -0.027 0.000 0.774 131 A CB -0.096 18.890 19.000 -0.024 0.000 1.015 131 A HN 0.810 nan 8.150 nan 0.000 0.498 132 N N 0.709 119.394 118.700 -0.026 0.000 2.353 132 N HA -0.077 4.875 4.740 0.352 0.000 0.248 132 N C 0.537 176.026 175.510 -0.035 0.000 1.240 132 N CA 1.495 54.525 53.050 -0.032 0.000 0.862 132 N CB -0.067 38.403 38.487 -0.028 0.000 1.086 132 N HN 0.753 nan 8.380 nan 0.000 0.453 133 N N 0.095 118.769 118.700 -0.043 0.000 2.747 133 N HA -0.214 4.737 4.740 0.352 0.000 0.249 133 N C -1.327 174.151 175.510 -0.053 0.000 1.107 133 N CA 0.966 53.991 53.050 -0.041 0.000 0.707 133 N CB -1.197 37.283 38.487 -0.012 0.000 1.054 133 N HN 0.446 nan 8.380 nan 0.000 0.555 134 S N 0.951 116.602 115.700 -0.082 0.000 2.576 134 S HA 0.320 5.001 4.470 0.352 0.000 0.276 134 S C -2.245 172.276 174.600 -0.132 0.000 1.339 134 S CA -0.702 57.442 58.200 -0.093 0.000 1.039 134 S CB 1.126 64.251 63.200 -0.126 0.000 0.902 134 S HN 0.175 nan 8.310 nan 0.000 0.516 135 P HA 0.355 nan 4.420 nan 0.000 0.282 135 P C -0.995 176.243 177.300 -0.104 0.000 1.262 135 P CA -0.219 62.845 63.100 -0.061 0.000 0.773 135 P CB 0.087 31.901 31.700 0.190 0.000 0.879 136 c N 3.537 121.934 118.600 -0.338 0.000 3.173 136 c HA 0.540 5.321 4.570 0.352 0.000 0.310 136 c C -0.963 172.916 174.090 -0.351 0.000 1.306 136 c CA -0.443 55.778 56.329 -0.181 0.000 1.426 136 c CB 1.457 43.812 42.510 -0.257 0.000 1.800 136 c HN 0.504 nan 8.230 nan 0.000 0.470 137 Y N 0.941 121.217 120.300 -0.040 0.000 2.425 137 Y HA 0.663 5.422 4.550 0.349 0.000 0.344 137 Y C 0.089 175.872 175.900 -0.195 0.000 0.969 137 Y CA -0.524 57.515 58.100 -0.101 0.000 1.052 137 Y CB 1.347 39.710 38.460 -0.162 0.000 1.215 137 Y HN 0.646 nan 8.280 nan 0.000 0.451 138 I N 3.535 124.100 120.570 -0.009 0.000 2.440 138 I HA 0.507 4.888 4.170 0.352 0.000 0.294 138 I C -0.440 175.613 176.117 -0.107 0.000 0.995 138 I CA -0.144 61.135 61.300 -0.034 0.000 1.306 138 I CB 0.947 39.007 38.000 0.099 0.000 1.407 138 I HN 0.784 nan 8.210 nan 0.000 0.501 139 T N 2.806 117.252 114.554 -0.181 0.000 2.893 139 T HA 0.929 5.490 4.350 0.352 0.000 0.291 139 T C -0.371 174.208 174.700 -0.202 0.000 1.028 139 T CA -0.547 61.386 62.100 -0.277 0.000 0.995 139 T CB 1.877 70.444 68.868 -0.502 0.000 1.051 139 T HN 1.034 nan 8.240 nan 0.000 0.470 140 G N 0.076 108.701 108.800 -0.292 0.000 2.322 140 G HA2 0.374 4.546 3.960 0.352 0.000 0.295 140 G HA3 0.374 4.546 3.960 0.352 0.000 0.295 140 G C -1.208 173.491 174.900 -0.334 0.000 1.369 140 G CA -0.862 44.089 45.100 -0.248 0.000 0.821 140 G HN 0.666 nan 8.290 nan 0.000 0.536 141 W N 1.181 122.433 121.300 -0.080 0.000 3.102 141 W HA 0.386 5.128 4.660 0.136 0.000 0.401 141 W C 1.112 177.555 176.519 -0.127 0.000 1.070 141 W CA -0.130 57.093 57.345 -0.202 0.000 1.921 141 W CB 0.761 29.908 29.460 -0.522 0.000 1.118 141 W HN 0.807 nan 8.180 nan 0.000 0.647 142 G N 0.939 109.844 108.800 0.176 0.000 2.653 142 G HA2 0.305 4.477 3.960 0.352 0.000 0.265 142 G HA3 0.305 4.477 3.960 0.352 0.000 0.265 142 G C 0.120 175.091 174.900 0.119 0.000 1.237 142 G CA -0.703 44.503 45.100 0.177 0.000 0.946 142 G HN -0.046 nan 8.290 nan 0.000 0.522 143 L N -0.179 121.113 121.223 0.115 0.000 2.543 143 L HA 0.040 4.591 4.340 0.352 0.000 0.285 143 L C 2.002 178.914 176.870 0.069 0.000 1.236 143 L CA 0.475 55.368 54.840 0.088 0.000 0.871 143 L CB 0.475 42.584 42.059 0.083 0.000 1.121 143 L HN 0.782 nan 8.230 nan 0.000 0.501 144 T N -0.762 113.827 114.554 0.058 0.000 3.081 144 T HA 0.210 4.771 4.350 0.352 0.000 0.250 144 T C 0.800 175.526 174.700 0.044 0.000 1.100 144 T CA -0.008 62.120 62.100 0.048 0.000 1.038 144 T CB 0.285 69.179 68.868 0.043 0.000 0.962 144 T HN 0.610 nan 8.240 nan 0.000 0.516 148 N N 0.377 119.103 118.700 0.044 0.000 2.741 148 N HA -0.149 4.802 4.740 0.352 0.000 0.250 148 N C 0.555 176.090 175.510 0.042 0.000 1.115 148 N CA 1.485 54.560 53.050 0.042 0.000 0.724 148 N CB -0.940 37.567 38.487 0.034 0.000 1.090 148 N HN 0.926 nan 8.380 nan 0.000 0.558 149 G N -0.189 108.640 108.800 0.047 0.000 2.773 149 G HA2 0.533 4.704 3.960 0.352 0.000 0.186 149 G HA3 0.533 4.704 3.960 0.352 0.000 0.186 149 G C 0.003 174.935 174.900 0.053 0.000 1.411 149 G CA -0.038 45.090 45.100 0.046 0.000 1.054 149 G HN 0.311 nan 8.290 nan 0.000 0.579 150 Q N -0.967 118.866 119.800 0.054 0.000 2.433 150 Q HA 0.611 5.163 4.340 0.352 0.000 0.279 150 Q C -0.789 175.251 176.000 0.068 0.000 1.105 150 Q CA -0.902 54.937 55.803 0.059 0.000 0.815 150 Q CB 1.938 30.705 28.738 0.049 0.000 1.403 150 Q HN 0.360 nan 8.270 nan 0.000 0.435 151 L N 1.509 122.778 121.223 0.077 0.000 2.506 151 L HA 0.212 4.764 4.340 0.352 0.000 0.281 151 L C 0.533 177.446 176.870 0.072 0.000 1.228 151 L CA -0.121 54.770 54.840 0.084 0.000 0.850 151 L CB 0.212 42.318 42.059 0.079 0.000 1.110 151 L HN 0.862 nan 8.230 nan 0.000 0.496 152 A N 2.718 125.590 122.820 0.087 0.000 2.425 152 A HA 0.129 4.660 4.320 0.352 0.000 0.242 152 A C 0.802 178.458 177.584 0.121 0.000 1.077 152 A CA -0.071 52.020 52.037 0.089 0.000 0.781 152 A CB 0.485 19.528 19.000 0.072 0.000 1.020 152 A HN 0.913 nan 8.150 nan 0.000 0.494 153 Q N -0.273 119.583 119.800 0.094 0.000 2.165 153 Q HA 0.026 4.578 4.340 0.352 0.000 0.197 153 Q C 0.634 176.728 176.000 0.157 0.000 0.952 153 Q CA 1.341 57.199 55.803 0.091 0.000 0.848 153 Q CB 0.027 28.795 28.738 0.050 0.000 0.931 153 Q HN 0.936 nan 8.270 nan 0.000 0.470 154 T N -1.368 113.237 114.554 0.084 0.000 2.895 154 T HA 0.448 5.010 4.350 0.352 0.000 0.283 154 T C -0.239 174.331 174.700 -0.218 0.000 1.014 154 T CA -0.951 61.106 62.100 -0.071 0.000 1.037 154 T CB 1.419 70.203 68.868 -0.140 0.000 1.006 154 T HN 0.017 nan 8.240 nan 0.000 0.468 155 L N 2.697 123.594 121.223 -0.544 0.000 2.559 155 L HA 0.200 4.752 4.340 0.352 0.000 0.274 155 L C 0.077 176.695 176.870 -0.420 0.000 1.205 155 L CA 0.789 55.094 54.840 -0.891 0.000 0.907 155 L CB -0.070 41.511 42.059 -0.796 0.000 1.153 155 L HN 0.633 nan 8.230 nan 0.000 0.490 156 Q N 4.575 124.152 119.800 -0.371 0.000 2.248 156 Q HA 0.447 4.998 4.340 0.352 0.000 0.263 156 Q C -1.036 174.886 176.000 -0.130 0.000 1.007 156 Q CA -0.573 55.136 55.803 -0.155 0.000 0.877 156 Q CB 2.006 30.685 28.738 -0.098 0.000 1.315 156 Q HN 0.761 nan 8.270 nan 0.000 0.454 157 Q N -0.775 119.016 119.800 -0.015 0.000 2.397 157 Q HA 0.885 5.436 4.340 0.352 0.000 0.275 157 Q C -1.660 174.434 176.000 0.157 0.000 1.090 157 Q CA -1.137 54.684 55.803 0.031 0.000 0.809 157 Q CB 2.279 31.063 28.738 0.076 0.000 1.362 157 Q HN 0.531 nan 8.270 nan 0.000 0.431 158 A N 1.704 124.652 122.820 0.214 0.000 2.486 158 A HA 0.487 5.018 4.320 0.352 0.000 0.300 158 A C -2.124 175.573 177.584 0.188 0.000 1.048 158 A CA -0.658 51.510 52.037 0.219 0.000 0.696 158 A CB 1.309 20.378 19.000 0.115 0.000 1.278 158 A HN 0.724 nan 8.150 nan 0.000 0.405 159 Y N 2.793 123.064 120.300 -0.048 0.000 2.436 159 Y HA 0.572 5.333 4.550 0.352 0.000 0.343 159 Y C -0.756 175.036 175.900 -0.181 0.000 1.008 159 Y CA -0.267 57.601 58.100 -0.387 0.000 1.241 159 Y CB 0.423 38.676 38.460 -0.345 0.000 1.153 159 Y HN 0.492 nan 8.280 nan 0.000 0.521 160 L N 10.138 130.986 121.223 -0.625 0.000 2.442 160 L HA 0.370 4.922 4.340 0.352 0.000 0.261 160 L C -2.504 174.071 176.870 -0.492 0.000 1.000 160 L CA -2.158 52.457 54.840 -0.375 0.000 0.882 160 L CB 1.645 43.612 42.059 -0.154 0.000 1.207 160 L HN 0.542 nan 8.230 nan 0.000 0.443 161 P HA 0.092 nan 4.420 nan 0.000 0.271 161 P C 0.095 177.285 177.300 -0.183 0.000 1.218 161 P CA -0.128 62.766 63.100 -0.344 0.000 0.780 161 P CB 0.572 32.156 31.700 -0.193 0.000 0.901 162 T N -0.647 113.810 114.554 -0.161 0.000 2.900 162 T HA 0.266 4.828 4.350 0.352 0.000 0.307 162 T C 0.064 174.733 174.700 -0.053 0.000 1.065 162 T CA -0.433 61.607 62.100 -0.100 0.000 1.105 162 T CB 0.047 68.850 68.868 -0.107 0.000 0.979 162 T HN 0.142 nan 8.240 nan 0.000 0.544 163 V N 3.761 123.661 119.914 -0.022 0.000 2.376 163 V HA 0.313 4.644 4.120 0.352 0.000 0.287 163 V C 0.032 176.103 176.094 -0.038 0.000 1.015 163 V CA -1.098 61.181 62.300 -0.035 0.000 0.834 163 V CB 1.002 32.821 31.823 -0.006 0.000 1.001 163 V HN 1.153 nan 8.190 nan 0.000 0.428 164 D N 2.888 123.259 120.400 -0.049 0.000 2.361 164 D HA -0.066 4.786 4.640 0.352 0.000 0.239 164 D C 1.073 177.377 176.300 0.006 0.000 1.200 164 D CA -0.161 53.836 54.000 -0.005 0.000 0.915 164 D CB 0.679 41.480 40.800 0.002 0.000 1.170 164 D HN 0.470 nan 8.370 nan 0.000 0.444 165 Y N 1.232 121.507 120.300 -0.041 0.000 2.151 165 Y HA -0.238 4.523 4.550 0.351 0.000 0.284 165 Y C 2.434 178.312 175.900 -0.036 0.000 1.166 165 Y CA 2.732 60.816 58.100 -0.028 0.000 1.163 165 Y CB -0.657 37.794 38.460 -0.016 0.000 0.974 165 Y HN 0.499 nan 8.280 nan 0.000 0.511 166 A N 0.242 123.029 122.820 -0.054 0.000 1.908 166 A HA -0.192 4.340 4.320 0.352 0.000 0.218 166 A C 2.294 179.742 177.584 -0.226 0.000 1.181 166 A CA 2.188 54.141 52.037 -0.140 0.000 0.627 166 A CB -1.058 17.929 19.000 -0.022 0.000 0.818 166 A HN 0.603 nan 8.150 nan 0.000 0.445 167 I N -0.224 120.200 120.570 -0.245 0.000 2.277 167 I HA -0.217 4.164 4.170 0.352 0.000 0.243 167 I C 2.684 178.475 176.117 -0.544 0.000 1.094 167 I CA 1.205 62.265 61.300 -0.400 0.000 1.393 167 I CB -0.355 37.373 38.000 -0.454 0.000 1.078 167 I HN 0.629 nan 8.210 nan 0.000 0.417 168 C N -0.214 118.856 119.300 -0.384 0.000 2.456 168 C HA 0.053 4.725 4.460 0.352 0.000 0.279 168 C C 2.034 177.015 174.990 -0.016 0.000 1.427 168 C CA -0.094 58.826 59.018 -0.164 0.000 1.778 168 C CB -1.869 25.898 27.740 0.046 0.000 1.842 168 C HN 0.511 nan 8.230 nan 0.000 0.531 169 S N 1.531 117.078 115.700 -0.255 0.000 3.812 169 S HA 0.304 4.986 4.470 0.352 0.000 0.195 169 S C 1.086 175.610 174.600 -0.127 0.000 1.460 169 S CA 0.514 58.566 58.200 -0.247 0.000 1.052 169 S CB -0.779 61.987 63.200 -0.723 0.000 1.385 169 S HN 1.159 nan 8.310 nan 0.000 0.490 170 S N 0.013 115.747 115.700 0.058 0.000 2.523 170 S HA -0.348 4.334 4.470 0.352 0.000 0.320 170 S C 0.696 175.200 174.600 -0.161 0.000 1.112 170 S CA 1.774 59.946 58.200 -0.047 0.000 1.119 170 S CB -1.461 61.701 63.200 -0.064 0.000 0.607 170 S HN 0.786 nan 8.310 nan 0.000 0.510 171 Y N -0.950 119.295 120.300 -0.092 0.000 3.115 171 Y HA 0.473 5.234 4.550 0.351 0.000 0.252 171 Y C 1.860 177.651 175.900 -0.182 0.000 0.907 171 Y CA -0.058 57.959 58.100 -0.139 0.000 1.261 171 Y CB -0.593 37.855 38.460 -0.019 0.000 1.128 171 Y HN 0.210 nan 8.280 nan 0.000 0.541 172 W N 0.263 121.673 121.300 0.183 0.000 3.177 172 W HA 0.367 5.239 4.660 0.353 0.000 0.309 172 W C 1.192 177.754 176.519 0.072 0.000 1.224 172 W CA 0.633 58.048 57.345 0.117 0.000 1.718 172 W CB -0.060 29.483 29.460 0.139 0.000 1.078 172 W HN 0.645 nan 8.180 nan 0.000 0.618 173 G N 1.270 110.211 108.800 0.234 0.000 2.594 173 G HA2 -0.408 3.763 3.960 0.352 0.000 0.297 173 G HA3 -0.408 3.763 3.960 0.352 0.000 0.297 173 G C 0.932 175.911 174.900 0.131 0.000 1.273 173 G CA 0.825 46.005 45.100 0.133 0.000 0.974 173 G HN 0.327 nan 8.290 nan 0.000 0.552 174 S N -0.442 115.323 115.700 0.109 0.000 2.786 174 S HA 0.197 4.878 4.470 0.352 0.000 0.223 174 S C 1.723 176.399 174.600 0.127 0.000 0.956 174 S CA 1.451 59.714 58.200 0.105 0.000 0.961 174 S CB 0.097 63.343 63.200 0.078 0.000 0.784 174 S HN 0.803 nan 8.310 nan 0.000 0.519 175 T N 1.409 116.078 114.554 0.191 0.000 3.023 175 T HA 0.112 4.674 4.350 0.352 0.000 0.266 175 T C 0.733 175.524 174.700 0.151 0.000 1.093 175 T CA 0.461 62.677 62.100 0.193 0.000 1.129 175 T CB 0.001 69.114 68.868 0.408 0.000 0.899 175 T HN 0.384 nan 8.240 nan 0.000 0.491 176 V N 1.489 121.502 119.914 0.166 0.000 2.713 176 V HA 0.543 4.875 4.120 0.352 0.000 0.307 176 V C -1.002 175.216 176.094 0.207 0.000 1.052 176 V CA -0.748 61.629 62.300 0.128 0.000 0.967 176 V CB 1.612 33.479 31.823 0.073 0.000 1.019 176 V HN 0.008 nan 8.190 nan 0.000 0.459 177 K N 3.281 123.795 120.400 0.190 0.000 2.400 177 K HA 0.385 4.917 4.320 0.352 0.000 0.246 177 K C 0.315 176.974 176.600 0.098 0.000 0.995 177 K CA -0.791 55.596 56.287 0.168 0.000 0.840 177 K CB 1.165 33.678 32.500 0.022 0.000 1.293 177 K HN 0.619 nan 8.250 nan 0.000 0.445 178 N N 0.394 118.989 118.700 -0.174 0.000 2.520 178 N HA -0.124 4.828 4.740 0.352 0.000 0.185 178 N C 0.641 176.061 175.510 -0.150 0.000 1.068 178 N CA 1.022 53.864 53.050 -0.348 0.000 0.911 178 N CB 0.126 38.289 38.487 -0.541 0.000 0.961 178 N HN 0.516 nan 8.380 nan 0.000 0.446 179 S N -1.192 114.444 115.700 -0.106 0.000 2.701 179 S HA 0.192 4.873 4.470 0.352 0.000 0.220 179 S C 0.438 175.054 174.600 0.025 0.000 0.954 179 S CA -0.179 57.981 58.200 -0.067 0.000 0.936 179 S CB -0.349 62.774 63.200 -0.128 0.000 0.777 179 S HN 0.168 nan 8.310 nan 0.000 0.518 180 M N 0.906 120.522 119.600 0.026 0.000 2.644 180 M HA 0.541 5.233 4.480 0.352 0.000 0.304 180 M C -1.358 174.979 176.300 0.062 0.000 1.215 180 M CA -0.773 54.551 55.300 0.041 0.000 0.871 180 M CB 2.587 35.186 32.600 -0.001 0.000 1.740 180 M HN -0.121 nan 8.290 nan 0.000 0.464 181 V N 0.725 120.690 119.914 0.084 0.000 2.555 181 V HA 0.472 4.803 4.120 0.352 0.000 0.302 181 V C -0.805 175.376 176.094 0.145 0.000 1.038 181 V CA -0.758 61.597 62.300 0.092 0.000 0.887 181 V CB 1.776 33.630 31.823 0.051 0.000 0.991 181 V HN 0.954 nan 8.190 nan 0.000 0.434 182 C N 3.616 122.980 119.300 0.106 0.000 2.376 182 C HA 0.960 5.632 4.460 0.352 0.000 0.335 182 C C 0.466 175.543 174.990 0.146 0.000 1.229 182 C CA -0.518 58.584 59.018 0.139 0.000 1.867 182 C CB 0.618 28.430 27.740 0.120 0.000 2.319 182 C HN 1.062 nan 8.230 nan 0.000 0.515 183 A N 2.193 125.153 122.820 0.233 0.000 2.520 183 A HA 0.931 5.462 4.320 0.352 0.000 0.298 183 A C 0.092 177.760 177.584 0.139 0.000 1.051 183 A CA 0.487 52.594 52.037 0.118 0.000 0.690 183 A CB 0.966 19.956 19.000 -0.017 0.000 1.281 183 A HN 2.419 nan 8.150 nan 0.000 0.402 184 G N 0.829 109.661 108.800 0.054 0.000 2.545 184 G HA2 0.419 4.591 3.960 0.352 0.000 0.240 184 G HA3 0.419 4.591 3.960 0.352 0.000 0.240 184 G C 1.422 176.381 174.900 0.098 0.000 1.172 184 G CA 1.402 46.535 45.100 0.056 0.000 0.949 184 G HN 2.857 nan 8.290 nan 0.000 0.574 185 G N -0.241 108.619 108.800 0.099 0.000 2.136 185 G HA2 -0.039 4.133 3.960 0.352 0.000 0.242 185 G HA3 -0.039 4.133 3.960 0.352 0.000 0.242 185 G C 0.851 175.772 174.900 0.036 0.000 0.989 185 G CA 1.510 46.659 45.100 0.082 0.000 0.682 185 G HN 2.238 nan 8.290 nan 0.000 0.522 186 D N 0.014 120.436 120.400 0.038 0.000 2.355 186 D HA 0.315 5.166 4.640 0.352 0.000 0.218 186 D C 1.792 178.097 176.300 0.009 0.000 1.004 186 D CA 0.884 54.900 54.000 0.026 0.000 0.880 186 D CB -0.663 40.161 40.800 0.040 0.000 0.911 186 D HN 1.651 nan 8.370 nan 0.000 0.528 187 G N 0.873 109.675 108.800 0.004 0.000 2.132 187 G HA2 -0.325 3.846 3.960 0.352 0.000 0.228 187 G HA3 -0.325 3.846 3.960 0.352 0.000 0.228 187 G C 0.044 174.951 174.900 0.011 0.000 1.000 187 G CA -0.120 44.977 45.100 -0.004 0.000 0.693 187 G HN 0.456 nan 8.290 nan 0.000 0.515 188 R N -0.027 120.501 120.500 0.048 0.000 2.474 188 R HA 0.255 4.807 4.340 0.352 0.000 0.275 188 R C 0.532 176.866 176.300 0.056 0.000 0.945 188 R CA 1.523 57.656 56.100 0.056 0.000 1.115 188 R CB 0.287 30.626 30.300 0.066 0.000 0.874 188 R HN 0.740 nan 8.270 nan 0.000 0.421 189 S N 0.434 116.170 115.700 0.060 0.000 2.580 189 S HA 0.365 5.047 4.470 0.352 0.000 0.281 189 S C -0.259 174.377 174.600 0.060 0.000 1.129 189 S CA -0.318 57.920 58.200 0.064 0.000 0.862 189 S CB 1.188 64.422 63.200 0.057 0.000 1.090 189 S HN 0.807 nan 8.310 nan 0.000 0.451 190 G N 1.248 110.079 108.800 0.053 0.000 2.732 190 G HA2 0.452 4.623 3.960 0.352 0.000 0.244 190 G HA3 0.452 4.623 3.960 0.352 0.000 0.244 190 G C 0.255 175.179 174.900 0.039 0.000 1.226 190 G CA 0.533 45.652 45.100 0.032 0.000 0.860 190 G HN 1.155 nan 8.290 nan 0.000 0.583 191 C N -1.730 117.603 119.300 0.055 0.000 3.275 191 C HA 0.508 5.179 4.460 0.352 0.000 0.373 191 C C -0.436 174.611 174.990 0.095 0.000 1.934 191 C CA -0.935 58.126 59.018 0.072 0.000 1.228 191 C CB 1.021 28.806 27.740 0.076 0.000 2.317 191 C HN 0.661 nan 8.230 nan 0.000 0.437 192 Q N 0.600 120.465 119.800 0.107 0.000 2.286 192 Q HA 0.461 5.013 4.340 0.352 0.000 0.267 192 Q C 0.930 177.032 176.000 0.170 0.000 1.028 192 Q CA 1.721 57.604 55.803 0.133 0.000 0.901 192 Q CB 0.278 29.087 28.738 0.118 0.000 1.183 192 Q HN 1.288 nan 8.270 nan 0.000 0.392 193 G N 2.733 111.653 108.800 0.201 0.000 2.218 193 G HA2 -0.207 3.965 3.960 0.352 0.000 0.216 193 G HA3 -0.207 3.965 3.960 0.352 0.000 0.216 193 G C 0.456 175.560 174.900 0.340 0.000 0.994 193 G CA 0.080 45.355 45.100 0.293 0.000 0.637 193 G HN 0.614 nan 8.290 nan 0.000 0.505 194 D N 0.898 121.428 120.400 0.216 0.000 2.346 194 D HA 0.209 5.060 4.640 0.352 0.000 0.206 194 D C 1.350 177.725 176.300 0.124 0.000 1.001 194 D CA 0.622 54.727 54.000 0.174 0.000 0.871 194 D CB 0.192 41.056 40.800 0.106 0.000 0.943 194 D HN 0.335 nan 8.370 nan 0.000 0.518 195 S N -0.518 115.249 115.700 0.113 0.000 2.558 195 S HA 0.299 4.981 4.470 0.352 0.000 0.291 195 S C 1.546 176.134 174.600 -0.020 0.000 1.306 195 S CA 0.877 59.114 58.200 0.062 0.000 1.056 195 S CB 0.984 64.275 63.200 0.153 0.000 0.836 195 S HN 0.475 nan 8.310 nan 0.000 0.504 196 G N 1.990 110.754 108.800 -0.061 0.000 2.268 196 G HA2 -0.185 3.987 3.960 0.352 0.000 0.240 196 G HA3 -0.185 3.987 3.960 0.352 0.000 0.240 196 G C 0.420 175.321 174.900 0.002 0.000 1.010 196 G CA -0.007 45.050 45.100 -0.071 0.000 0.618 196 G HN 1.115 nan 8.290 nan 0.000 0.516 197 G N 0.801 109.627 108.800 0.044 0.000 2.588 197 G HA2 0.672 4.843 3.960 0.352 0.000 0.281 197 G HA3 0.672 4.843 3.960 0.352 0.000 0.281 197 G C -2.208 172.693 174.900 0.002 0.000 1.236 197 G CA -0.430 44.696 45.100 0.044 0.000 0.969 197 G HN 0.349 nan 8.290 nan 0.000 0.504 198 P HA 0.300 nan 4.420 nan 0.000 0.281 198 P C -1.071 175.994 177.300 -0.391 0.000 1.249 198 P CA -0.549 62.363 63.100 -0.314 0.000 0.810 198 P CB 1.992 33.305 31.700 -0.646 0.000 1.008 199 L N 3.943 124.914 121.223 -0.420 0.000 2.298 199 L HA 0.367 4.918 4.340 0.352 0.000 0.284 199 L C -0.286 176.357 176.870 -0.378 0.000 1.013 199 L CA -0.360 54.166 54.840 -0.523 0.000 0.824 199 L CB 0.171 41.656 42.059 -0.956 0.000 1.221 199 L HN 0.351 nan 8.230 nan 0.000 0.418 200 H N 4.470 123.448 119.070 -0.154 0.000 2.519 200 H HA 0.420 5.183 4.556 0.346 0.000 0.316 200 H C -0.888 174.578 175.328 0.230 0.000 1.065 200 H CA -0.600 55.482 56.048 0.055 0.000 1.264 200 H CB 1.235 30.960 29.762 -0.061 0.000 1.413 200 H HN 0.576 nan 8.280 nan 0.000 0.465 201 c N 4.065 122.900 118.600 0.392 0.000 2.498 201 c HA 0.194 4.976 4.570 0.352 0.000 0.316 201 c C 0.237 174.411 174.090 0.140 0.000 1.209 201 c CA -0.917 55.515 56.329 0.173 0.000 1.518 201 c CB 1.265 43.625 42.510 -0.249 0.000 2.147 201 c HN 0.639 nan 8.230 nan 0.000 0.483 202 L N 4.495 125.686 121.223 -0.054 0.000 2.283 202 L HA 0.649 5.200 4.340 0.352 0.000 0.287 202 L C -0.545 176.226 176.870 -0.166 0.000 1.073 202 L CA 0.589 55.216 54.840 -0.356 0.000 0.822 202 L CB 0.399 42.150 42.059 -0.514 0.000 1.186 202 L HN 0.557 nan 8.230 nan 0.000 0.436 203 V N 5.487 125.339 119.914 -0.103 0.000 2.525 203 V HA 0.412 4.743 4.120 0.352 0.000 0.299 203 V C -0.006 176.071 176.094 -0.028 0.000 1.034 203 V CA -0.947 61.327 62.300 -0.043 0.000 0.863 203 V CB 1.529 33.367 31.823 0.026 0.000 0.999 203 V HN 0.790 nan 8.190 nan 0.000 0.423 204 N N 3.773 122.454 118.700 -0.031 0.000 2.727 204 N HA -0.217 4.735 4.740 0.352 0.000 0.249 204 N C 1.195 176.686 175.510 -0.031 0.000 1.048 204 N CA 1.691 54.728 53.050 -0.021 0.000 0.714 204 N CB -0.963 37.523 38.487 -0.003 0.000 0.959 204 N HN 1.615 nan 8.380 nan 0.000 0.544 205 G N -1.948 106.816 108.800 -0.061 0.000 2.205 205 G HA2 -0.315 3.856 3.960 0.352 0.000 0.261 205 G HA3 -0.315 3.856 3.960 0.352 0.000 0.261 205 G C -0.146 174.702 174.900 -0.087 0.000 0.980 205 G CA 0.654 45.711 45.100 -0.071 0.000 0.632 205 G HN 0.459 nan 8.290 nan 0.000 0.533 206 Q N -0.837 118.916 119.800 -0.077 0.000 2.348 206 Q HA 0.610 5.161 4.340 0.352 0.000 0.271 206 Q C -0.945 175.017 176.000 -0.063 0.000 1.067 206 Q CA -0.810 54.974 55.803 -0.032 0.000 0.839 206 Q CB 1.517 30.278 28.738 0.038 0.000 1.354 206 Q HN 0.274 nan 8.270 nan 0.000 0.447 207 Y N 0.120 120.500 120.300 0.134 0.000 2.304 207 Y HA 0.515 5.280 4.550 0.359 0.000 0.328 207 Y C 0.277 176.309 175.900 0.220 0.000 1.123 207 Y CA -0.142 58.088 58.100 0.217 0.000 1.218 207 Y CB 1.454 40.093 38.460 0.298 0.000 1.207 207 Y HN 0.613 nan 8.280 nan 0.000 0.495 208 A N 1.999 125.072 122.820 0.422 0.000 2.469 208 A HA 0.742 5.274 4.320 0.352 0.000 0.299 208 A C -1.535 176.255 177.584 0.344 0.000 1.098 208 A CA -0.811 51.416 52.037 0.317 0.000 0.737 208 A CB 1.080 20.209 19.000 0.214 0.000 1.312 208 A HN 0.449 nan 8.150 nan 0.000 0.414 209 V N 3.016 123.029 119.914 0.165 0.000 2.339 209 V HA 0.177 4.509 4.120 0.352 0.000 0.261 209 V C 0.777 176.865 176.094 -0.010 0.000 1.058 209 V CA 0.035 62.365 62.300 0.050 0.000 0.897 209 V CB -0.291 31.524 31.823 -0.013 0.000 1.052 209 V HN 1.000 nan 8.190 nan 0.000 0.480 210 H N 3.164 122.195 119.070 -0.066 0.000 2.562 210 H HA 0.272 5.038 4.556 0.350 0.000 0.267 210 H C 1.057 176.334 175.328 -0.085 0.000 0.959 210 H CA 0.702 56.713 56.048 -0.062 0.000 1.204 210 H CB 1.419 31.136 29.762 -0.074 0.000 1.430 210 H HN 0.687 nan 8.280 nan 0.000 0.545 211 G N 0.459 109.230 108.800 -0.048 0.000 2.659 211 G HA2 0.437 4.608 3.960 0.352 0.000 0.296 211 G HA3 0.437 4.608 3.960 0.352 0.000 0.296 211 G C -1.409 173.516 174.900 0.042 0.000 1.369 211 G CA -0.360 44.723 45.100 -0.029 0.000 0.937 211 G HN -0.024 nan 8.290 nan 0.000 0.485 212 V N 1.358 121.352 119.914 0.132 0.000 2.357 212 V HA 0.357 4.688 4.120 0.352 0.000 0.284 212 V C 0.486 176.680 176.094 0.166 0.000 1.018 212 V CA -0.623 61.736 62.300 0.098 0.000 0.841 212 V CB 1.392 33.207 31.823 -0.014 0.000 0.991 212 V HN 0.813 nan 8.190 nan 0.000 0.437 213 T N 3.624 118.282 114.554 0.173 0.000 2.871 213 T HA 0.061 4.623 4.350 0.352 0.000 0.296 213 T C 1.034 175.664 174.700 -0.116 0.000 0.998 213 T CA 0.774 62.812 62.100 -0.104 0.000 1.162 213 T CB 0.999 69.836 68.868 -0.052 0.000 0.947 213 T HN 0.831 nan 8.240 nan 0.000 0.536 214 S N 2.466 118.024 115.700 -0.238 0.000 2.891 214 S HA 0.447 5.129 4.470 0.352 0.000 0.247 214 S C -0.133 174.541 174.600 0.122 0.000 1.063 214 S CA -0.368 57.843 58.200 0.019 0.000 0.857 214 S CB 0.197 63.407 63.200 0.017 0.000 0.800 214 S HN 0.686 nan 8.310 nan 0.000 0.540 215 F N -0.011 119.809 119.950 -0.217 0.000 2.693 215 F HA 0.701 5.438 4.527 0.349 0.000 0.309 215 F C -0.123 175.584 175.800 -0.155 0.000 1.129 215 F CA -0.636 57.254 58.000 -0.184 0.000 0.948 215 F CB 1.148 40.029 39.000 -0.198 0.000 1.315 215 F HN 0.019 nan 8.300 nan 0.000 0.447 216 V N -0.024 120.023 119.914 0.221 0.000 5.259 216 V HA 0.562 4.893 4.120 0.352 0.000 0.136 216 V C 1.078 177.493 176.094 0.535 0.000 0.888 216 V CA -0.082 62.401 62.300 0.305 0.000 1.412 216 V CB 0.239 32.156 31.823 0.157 0.000 2.358 216 V HN 0.833 nan 8.190 nan 0.000 0.398 217 R N -0.400 120.190 120.500 0.151 0.000 2.250 217 R HA 0.482 5.034 4.340 0.352 0.000 0.194 217 R C 2.160 178.488 176.300 0.046 0.000 0.927 217 R CA 0.423 56.571 56.100 0.081 0.000 1.052 217 R CB 0.068 30.401 30.300 0.056 0.000 1.055 217 R HN 0.455 nan 8.270 nan 0.000 0.537 218 L N 0.122 121.360 121.223 0.026 0.000 2.156 218 L HA 0.087 4.639 4.340 0.352 0.000 0.208 218 L C 0.929 177.806 176.870 0.011 0.000 1.095 218 L CA 0.730 55.572 54.840 0.003 0.000 0.770 218 L CB 0.084 42.126 42.059 -0.028 0.000 0.914 218 L HN 0.279 nan 8.230 nan 0.000 0.439 219 G N -3.223 105.592 108.800 0.026 0.000 2.338 219 G HA2 0.064 4.235 3.960 0.352 0.000 0.295 219 G HA3 0.064 4.235 3.960 0.352 0.000 0.295 219 G C -0.727 174.203 174.900 0.049 0.000 1.461 219 G CA -0.593 44.526 45.100 0.032 0.000 0.817 219 G HN -0.195 nan 8.290 nan 0.000 0.556 220 C N 0.268 119.598 119.300 0.051 0.000 2.511 220 C HA 0.493 5.165 4.460 0.352 0.000 0.300 220 C C 0.607 175.628 174.990 0.052 0.000 1.393 220 C CA 0.306 59.360 59.018 0.061 0.000 1.637 220 C CB -2.534 25.240 27.740 0.057 0.000 1.637 220 C HN 0.876 nan 8.230 nan 0.000 0.595 221 V N -0.677 119.230 119.914 -0.012 0.000 2.323 221 V HA -0.015 4.316 4.120 0.352 0.000 0.272 221 V C -0.058 175.984 176.094 -0.087 0.000 1.806 221 V CA -0.592 61.674 62.300 -0.056 0.000 0.734 221 V CB -0.385 31.387 31.823 -0.084 0.000 1.276 221 V HN 0.293 nan 8.190 nan 0.000 0.470 222 T N 6.028 120.522 114.554 -0.099 0.000 2.928 222 T HA 0.362 4.924 4.350 0.352 0.000 0.305 222 T C 0.978 175.538 174.700 -0.232 0.000 1.035 222 T CA 0.667 62.692 62.100 -0.125 0.000 1.145 222 T CB 0.205 69.009 68.868 -0.107 0.000 0.963 222 T HN 0.851 nan 8.240 nan 0.000 0.545 223 R N 0.251 120.576 120.500 -0.291 0.000 3.953 223 R HA -0.131 4.420 4.340 0.352 0.000 0.340 223 R C -0.461 175.552 176.300 -0.477 0.000 1.195 223 R CA 0.697 56.442 56.100 -0.591 0.000 0.929 223 R CB -0.884 28.870 30.300 -0.910 0.000 1.402 223 R HN 0.401 nan 8.270 nan 0.000 0.540 224 K N 0.468 120.693 120.400 -0.292 0.000 2.762 224 K HA 0.274 4.806 4.320 0.352 0.000 0.180 224 K C -2.447 174.236 176.600 0.137 0.000 1.067 224 K CA -1.766 54.309 56.287 -0.354 0.000 0.973 224 K CB 1.546 33.753 32.500 -0.488 0.000 1.290 224 K HN 0.019 nan 8.250 nan 0.000 0.604 225 P HA 0.010 nan 4.420 nan 0.000 0.269 225 P C -0.122 177.385 177.300 0.345 0.000 1.215 225 P CA -0.027 63.268 63.100 0.326 0.000 0.780 225 P CB 0.405 32.303 31.700 0.329 0.000 0.898 226 T N 0.919 115.558 114.554 0.141 0.000 2.940 226 T HA 0.177 4.738 4.350 0.352 0.000 0.309 226 T C 0.309 174.799 174.700 -0.349 0.000 1.056 226 T CA 0.011 62.037 62.100 -0.124 0.000 1.137 226 T CB 0.021 68.777 68.868 -0.188 0.000 0.976 226 T HN 0.105 nan 8.240 nan 0.000 0.547 227 V N 3.958 123.386 119.914 -0.812 0.000 2.459 227 V HA 0.578 4.909 4.120 0.352 0.000 0.295 227 V C -0.591 174.917 176.094 -0.975 0.000 1.029 227 V CA -0.776 60.963 62.300 -0.935 0.000 0.874 227 V CB 0.945 31.743 31.823 -1.708 0.000 0.985 227 V HN 0.739 nan 8.190 nan 0.000 0.438 228 F N 0.659 120.416 119.950 -0.321 0.000 2.561 228 F HA 0.503 5.234 4.527 0.339 0.000 0.321 228 F C 0.833 176.551 175.800 -0.136 0.000 1.065 228 F CA -0.803 57.083 58.000 -0.189 0.000 0.934 228 F CB 1.779 40.705 39.000 -0.123 0.000 1.215 228 F HN 0.325 nan 8.300 nan 0.000 0.471 229 T N 1.783 116.374 114.554 0.062 0.000 2.888 229 T HA 0.083 4.644 4.350 0.352 0.000 0.301 229 T C 0.189 174.951 174.700 0.103 0.000 1.001 229 T CA -0.257 61.864 62.100 0.035 0.000 1.147 229 T CB 0.196 69.002 68.868 -0.104 0.000 0.931 229 T HN 0.452 nan 8.240 nan 0.000 0.541 230 R N 3.555 124.145 120.500 0.151 0.000 2.248 230 R HA 0.226 4.778 4.340 0.352 0.000 0.337 230 R C 0.999 177.425 176.300 0.210 0.000 1.085 230 R CA -0.312 55.875 56.100 0.144 0.000 0.934 230 R CB 0.001 30.362 30.300 0.101 0.000 1.034 230 R HN 0.524 nan 8.270 nan 0.000 0.465 231 V N 3.045 123.038 119.914 0.132 0.000 2.392 231 V HA -0.286 4.046 4.120 0.352 0.000 0.249 231 V C 2.169 178.345 176.094 0.137 0.000 1.059 231 V CA 2.351 64.732 62.300 0.135 0.000 1.051 231 V CB -0.402 31.436 31.823 0.026 0.000 0.658 231 V HN 0.938 nan 8.190 nan 0.000 0.455 232 S N 0.745 116.472 115.700 0.045 0.000 2.507 232 S HA -0.004 4.677 4.470 0.352 0.000 0.235 232 S C 1.840 176.443 174.600 0.005 0.000 0.988 232 S CA 0.983 59.187 58.200 0.006 0.000 0.944 232 S CB -0.308 62.874 63.200 -0.029 0.000 0.762 232 S HN 0.573 nan 8.310 nan 0.000 0.526 233 A N -0.188 122.627 122.820 -0.008 0.000 2.167 233 A HA 0.294 4.826 4.320 0.352 0.000 0.214 233 A C 1.083 178.436 177.584 -0.385 0.000 1.151 233 A CA 0.372 52.277 52.037 -0.221 0.000 0.735 233 A CB -0.495 18.290 19.000 -0.358 0.000 0.802 233 A HN 0.673 nan 8.150 nan 0.000 0.467 234 Y N -1.462 118.883 120.300 0.075 0.000 2.641 234 Y HA 0.249 5.016 4.550 0.361 0.000 0.248 234 Y C 1.508 177.526 175.900 0.196 0.000 1.170 234 Y CA -0.838 57.366 58.100 0.174 0.000 1.201 234 Y CB 0.438 39.009 38.460 0.185 0.000 1.232 234 Y HN 0.115 nan 8.280 nan 0.000 0.537 235 I N 0.163 120.844 120.570 0.185 0.000 2.163 235 I HA -0.308 4.073 4.170 0.352 0.000 0.243 235 I C 2.407 178.579 176.117 0.092 0.000 1.085 235 I CA 1.977 63.343 61.300 0.110 0.000 1.347 235 I CB -1.367 36.659 38.000 0.043 0.000 1.044 235 I HN 0.265 nan 8.210 nan 0.000 0.408 236 S N -0.104 115.656 115.700 0.099 0.000 2.368 236 S HA -0.264 4.418 4.470 0.352 0.000 0.225 236 S C 1.875 176.535 174.600 0.099 0.000 1.030 236 S CA 1.048 59.293 58.200 0.074 0.000 0.999 236 S CB -1.257 61.985 63.200 0.070 0.000 0.844 236 S HN 0.593 nan 8.310 nan 0.000 0.459 237 W N 2.487 123.811 121.300 0.040 0.000 2.333 237 W HA -0.053 4.813 4.660 0.343 0.000 0.316 237 W C 1.877 178.383 176.519 -0.022 0.000 1.215 237 W CA 1.363 58.733 57.345 0.041 0.000 1.278 237 W CB -0.596 28.979 29.460 0.193 0.000 1.154 237 W HN 0.237 nan 8.180 nan 0.000 0.486 238 I N 1.006 121.550 120.570 -0.043 0.000 2.163 238 I HA -0.418 3.964 4.170 0.352 0.000 0.243 238 I C 2.199 178.061 176.117 -0.425 0.000 1.085 238 I CA 1.796 62.888 61.300 -0.347 0.000 1.347 238 I CB -0.869 37.092 38.000 -0.064 0.000 1.044 238 I HN 0.070 nan 8.210 nan 0.000 0.408 239 N N 1.010 119.563 118.700 -0.244 0.000 2.120 239 N HA -0.162 4.790 4.740 0.352 0.000 0.188 239 N C 1.577 176.922 175.510 -0.275 0.000 1.024 239 N CA 1.214 54.124 53.050 -0.233 0.000 0.852 239 N CB -0.640 37.771 38.487 -0.126 0.000 1.003 239 N HN 0.343 nan 8.380 nan 0.000 0.424 240 N N 0.576 119.115 118.700 -0.268 0.000 2.104 240 N HA -0.088 4.864 4.740 0.352 0.000 0.190 240 N C 1.867 177.162 175.510 -0.358 0.000 1.024 240 N CA 0.611 53.507 53.050 -0.256 0.000 0.853 240 N CB -0.579 37.790 38.487 -0.196 0.000 1.008 240 N HN 0.043 nan 8.380 nan 0.000 0.424 241 V N 1.596 121.159 119.914 -0.585 0.000 2.295 241 V HA -0.156 4.176 4.120 0.352 0.000 0.246 241 V C 2.255 178.003 176.094 -0.575 0.000 1.049 241 V CA 1.217 63.142 62.300 -0.624 0.000 1.024 241 V CB -0.376 30.874 31.823 -0.955 0.000 0.648 241 V HN 0.231 nan 8.190 nan 0.000 0.447 242 I N 0.300 120.433 120.570 -0.728 0.000 2.315 242 I HA -0.198 4.183 4.170 0.352 0.000 0.248 242 I C 2.569 178.509 176.117 -0.296 0.000 1.117 242 I CA 1.348 62.191 61.300 -0.763 0.000 1.404 242 I CB -0.471 37.028 38.000 -0.836 0.000 1.071 242 I HN 0.287 nan 8.210 nan 0.000 0.419 243 A N -0.245 122.431 122.820 -0.239 0.000 1.968 243 A HA -0.133 4.398 4.320 0.352 0.000 0.217 243 A C 2.461 179.999 177.584 -0.076 0.000 1.169 243 A CA 1.767 53.730 52.037 -0.124 0.000 0.638 243 A CB -0.471 18.459 19.000 -0.117 0.000 0.812 243 A HN 0.347 nan 8.150 nan 0.000 0.446 244 S N 0.254 115.896 115.700 -0.097 0.000 2.371 244 S HA -0.017 4.664 4.470 0.352 0.000 0.224 244 S C 1.056 175.664 174.600 0.014 0.000 1.029 244 S CA 0.433 58.606 58.200 -0.045 0.000 0.978 244 S CB -0.212 62.950 63.200 -0.063 0.000 0.833 244 S HN 0.645 nan 8.310 nan 0.000 0.466 245 N N 0.000 118.737 118.700 0.062 0.000 1.763 245 N HA 0.000 4.951 4.740 0.352 0.000 0.220 245 N CA 0.000 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.712 38.487 0.375 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667