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 2blq_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NDGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.323 62.300 0.038 0.000 1.235 16 V CB 0.000 31.831 31.823 0.014 0.000 1.184 17 V N 3.222 123.165 119.914 0.049 0.000 2.546 17 V HA 0.693 4.815 4.120 0.003 0.000 0.284 17 V C 1.333 177.458 176.094 0.052 0.000 1.050 17 V CA 0.917 63.246 62.300 0.047 0.000 0.981 17 V CB 1.106 32.956 31.823 0.045 0.000 0.990 17 V HN 1.659 nan 8.190 nan 0.000 0.474 18 G N 3.479 112.309 108.800 0.050 0.000 2.176 18 G HA2 -0.140 3.822 3.960 0.003 0.000 0.252 18 G HA3 -0.140 3.822 3.960 0.003 0.000 0.252 18 G C 0.454 175.397 174.900 0.072 0.000 1.024 18 G CA 0.061 45.196 45.100 0.057 0.000 0.755 18 G HN 1.323 nan 8.290 nan 0.000 0.507 19 G N -1.069 107.770 108.800 0.066 0.000 2.535 19 G HA2 0.869 4.831 3.960 0.003 0.000 0.303 19 G HA3 0.869 4.831 3.960 0.003 0.000 0.303 19 G C 0.265 175.210 174.900 0.075 0.000 1.237 19 G CA 0.566 45.712 45.100 0.077 0.000 0.986 19 G HN 1.388 nan 8.290 nan 0.000 0.494 20 T N -2.649 111.957 114.554 0.085 0.000 2.916 20 T HA 0.538 4.890 4.350 0.003 0.000 0.292 20 T C -0.418 174.317 174.700 0.059 0.000 1.055 20 T CA -0.746 61.398 62.100 0.073 0.000 1.009 20 T CB 2.207 71.127 68.868 0.088 0.000 1.118 20 T HN 0.564 nan 8.240 nan 0.000 0.497 21 E N 0.862 121.097 120.200 0.057 0.000 2.324 21 E HA 0.442 4.793 4.350 0.003 0.000 0.271 21 E C 0.236 176.895 176.600 0.099 0.000 1.028 21 E CA -0.698 55.745 56.400 0.071 0.000 0.890 21 E CB 0.462 30.221 29.700 0.098 0.000 1.004 21 E HN 0.861 nan 8.360 nan 0.000 0.431 22 A N 4.597 127.495 122.820 0.131 0.000 2.445 22 A HA 0.029 4.351 4.320 0.003 0.000 0.242 22 A C 0.244 177.904 177.584 0.125 0.000 1.075 22 A CA -0.224 51.907 52.037 0.157 0.000 0.777 22 A CB 0.522 19.683 19.000 0.268 0.000 1.013 22 A HN 0.836 nan 8.150 nan 0.000 0.493 23 Q N 0.450 120.231 119.800 -0.031 0.000 2.395 23 Q HA 0.052 4.394 4.340 0.003 0.000 0.271 23 Q C 1.475 177.399 176.000 -0.127 0.000 1.026 23 Q CA 0.307 56.044 55.803 -0.110 0.000 0.900 23 Q CB 0.512 29.147 28.738 -0.173 0.000 1.266 23 Q HN 0.793 nan 8.270 nan 0.000 0.430 24 R N 1.887 122.256 120.500 -0.219 0.000 2.241 24 R HA -0.142 4.199 4.340 0.003 0.000 0.224 24 R C 0.241 176.573 176.300 0.053 0.000 1.101 24 R CA 1.777 57.784 56.100 -0.155 0.000 0.995 24 R CB -0.236 29.873 30.300 -0.318 0.000 0.870 24 R HN 0.616 nan 8.270 nan 0.000 0.463 25 N N -0.475 118.180 118.700 -0.076 0.000 2.235 25 N HA 0.104 4.845 4.740 0.003 0.000 0.231 25 N C 0.297 175.636 175.510 -0.286 0.000 1.177 25 N CA -0.223 52.727 53.050 -0.167 0.000 0.874 25 N CB 0.743 39.060 38.487 -0.284 0.000 1.097 25 N HN -0.000 nan 8.380 nan 0.000 0.518 26 S N -0.369 115.081 115.700 -0.416 0.000 2.371 26 S HA 0.033 4.505 4.470 0.003 0.000 0.224 26 S C -0.208 173.815 174.600 -0.962 0.000 1.029 26 S CA 0.708 58.381 58.200 -0.878 0.000 0.978 26 S CB -0.195 62.196 63.200 -1.349 0.000 0.833 26 S HN 0.626 nan 8.310 nan 0.000 0.466 27 W N 1.926 123.112 121.300 -0.189 0.000 1.759 27 W HA 0.377 5.039 4.660 0.003 0.000 0.291 27 W C -2.193 174.308 176.519 -0.030 0.000 0.855 27 W CA -1.629 55.598 57.345 -0.196 0.000 2.167 27 W CB 0.394 29.694 29.460 -0.266 0.000 2.351 27 W HN 0.111 nan 8.180 nan 0.000 0.423 28 P HA -0.147 nan 4.420 nan 0.000 0.234 28 P C 1.440 178.837 177.300 0.161 0.000 1.167 28 P CA 1.389 64.564 63.100 0.125 0.000 0.763 28 P CB 0.267 31.988 31.700 0.034 0.000 0.835 29 S N -1.888 113.933 115.700 0.200 0.000 2.558 29 S HA -0.007 4.464 4.470 0.003 0.000 0.217 29 S C 1.096 175.821 174.600 0.208 0.000 0.975 29 S CA -0.286 58.029 58.200 0.192 0.000 0.912 29 S CB -0.703 62.614 63.200 0.193 0.000 0.776 29 S HN 0.059 nan 8.310 nan 0.000 0.526 30 Q N 1.860 121.811 119.800 0.252 0.000 2.337 30 Q HA 0.482 4.824 4.340 0.003 0.000 0.270 30 Q C -0.410 175.754 176.000 0.273 0.000 1.002 30 Q CA -0.270 55.675 55.803 0.238 0.000 0.888 30 Q CB 0.435 29.295 28.738 0.202 0.000 1.222 30 Q HN 0.606 nan 8.270 nan 0.000 0.400 31 I N -0.248 120.487 120.570 0.275 0.000 2.957 31 I HA 0.666 4.838 4.170 0.003 0.000 0.310 31 I C -0.781 175.557 176.117 0.367 0.000 1.063 31 I CA -0.810 60.647 61.300 0.261 0.000 1.033 31 I CB 2.329 40.410 38.000 0.135 0.000 1.230 31 I HN 0.462 nan 8.210 nan 0.000 0.447 32 S N 3.652 119.466 115.700 0.190 0.000 2.433 32 S HA 0.669 5.141 4.470 0.003 0.000 0.310 32 S C -0.839 173.771 174.600 0.016 0.000 1.097 32 S CA -0.550 57.713 58.200 0.103 0.000 1.103 32 S CB 0.450 63.493 63.200 -0.263 0.000 0.992 32 S HN 0.732 nan 8.310 nan 0.000 0.469 33 L N 5.927 127.140 121.223 -0.018 0.000 2.264 33 L HA 0.538 4.880 4.340 0.003 0.000 0.289 33 L C -0.439 176.377 176.870 -0.090 0.000 1.044 33 L CA 0.450 55.262 54.840 -0.047 0.000 0.807 33 L CB 0.997 43.036 42.059 -0.033 0.000 1.192 33 L HN 0.748 nan 8.230 nan 0.000 0.425 34 Q N 4.079 123.883 119.800 0.006 0.000 2.413 34 Q HA 0.433 4.775 4.340 0.003 0.000 0.276 34 Q C -1.332 174.845 176.000 0.295 0.000 1.099 34 Q CA -0.692 55.156 55.803 0.075 0.000 0.814 34 Q CB 2.432 31.211 28.738 0.068 0.000 1.379 34 Q HN 0.708 nan 8.270 nan 0.000 0.436 35 Y N -1.635 118.821 120.300 0.260 0.000 3.310 35 Y HA 0.362 4.914 4.550 0.003 0.000 0.309 35 Y C 1.433 177.393 175.900 0.100 0.000 1.629 35 Y CA -0.289 57.949 58.100 0.231 0.000 0.862 35 Y CB -0.495 38.010 38.460 0.075 0.000 1.296 35 Y HN 0.588 nan 8.280 nan 0.000 0.737 36 S N 0.067 115.679 115.700 -0.147 0.000 2.626 36 S HA -0.046 4.426 4.470 0.003 0.000 0.262 36 S C 0.422 174.921 174.600 -0.169 0.000 0.974 36 S CA 0.468 58.583 58.200 -0.142 0.000 0.971 36 S CB -1.883 61.269 63.200 -0.080 0.000 0.752 36 S HN 0.832 nan 8.310 nan 0.000 0.541 37 S N -1.126 114.436 115.700 -0.231 0.000 2.841 37 S HA 0.818 5.290 4.470 0.003 0.000 0.318 37 S C -1.334 173.007 174.600 -0.433 0.000 1.127 37 S CA -1.252 56.828 58.200 -0.200 0.000 0.883 37 S CB 0.335 63.484 63.200 -0.085 0.000 1.271 37 S HN 0.473 nan 8.310 nan 0.000 0.567 38 W N -0.253 120.965 121.300 -0.137 0.000 2.819 38 W HA 0.753 5.415 4.660 0.003 0.000 0.337 38 W C -0.439 175.928 176.519 -0.254 0.000 1.077 38 W CA -0.579 56.654 57.345 -0.188 0.000 1.226 38 W CB 2.259 31.640 29.460 -0.132 0.000 1.419 38 W HN 0.965 nan 8.180 nan 0.000 0.502 39 A N 1.781 124.462 122.820 -0.231 0.000 2.343 39 A HA 0.466 4.787 4.320 0.003 0.000 0.316 39 A C -1.338 176.106 177.584 -0.233 0.000 1.104 39 A CA -0.815 51.029 52.037 -0.321 0.000 0.768 39 A CB 0.457 19.088 19.000 -0.614 0.000 1.213 39 A HN 0.759 nan 8.150 nan 0.000 0.456 40 H N 1.376 120.365 119.070 -0.135 0.000 2.964 40 H HA 0.298 4.856 4.556 0.003 0.000 0.328 40 H C 0.958 176.314 175.328 0.047 0.000 1.030 40 H CA 1.850 57.857 56.048 -0.068 0.000 1.445 40 H CB 1.041 30.731 29.762 -0.121 0.000 1.449 40 H HN 0.581 nan 8.280 nan 0.000 0.581 41 T N 2.968 117.241 114.554 -0.469 0.000 2.989 41 T HA 0.245 4.597 4.350 0.003 0.000 0.250 41 T C -0.340 174.199 174.700 -0.270 0.000 0.981 41 T CA 0.524 62.540 62.100 -0.141 0.000 0.980 41 T CB 0.192 69.174 68.868 0.190 0.000 1.133 41 T HN 0.616 nan 8.240 nan 0.000 0.489 42 c N 0.091 118.390 118.600 -0.501 0.000 3.318 42 c HA 0.788 5.360 4.570 0.003 0.000 0.322 42 c C 0.787 174.868 174.090 -0.015 0.000 1.398 42 c CA -1.043 55.197 56.329 -0.149 0.000 1.339 42 c CB 1.222 43.675 42.510 -0.095 0.000 1.668 42 c HN 0.557 nan 8.230 nan 0.000 0.462 43 G N -0.186 108.715 108.800 0.167 0.000 2.535 43 G HA2 0.751 4.713 3.960 0.003 0.000 0.303 43 G HA3 0.751 4.713 3.960 0.003 0.000 0.303 43 G C -0.205 174.763 174.900 0.113 0.000 1.237 43 G CA 0.293 45.535 45.100 0.237 0.000 0.986 43 G HN 1.416 nan 8.290 nan 0.000 0.494 44 G N -2.303 106.575 108.800 0.130 0.000 2.559 44 G HA2 0.534 4.495 3.960 0.003 0.000 0.291 44 G HA3 0.534 4.495 3.960 0.003 0.000 0.291 44 G C -1.389 173.569 174.900 0.096 0.000 1.424 44 G CA -0.391 44.758 45.100 0.083 0.000 0.786 44 G HN 0.684 nan 8.290 nan 0.000 0.485 45 T N 0.746 115.348 114.554 0.080 0.000 2.841 45 T HA 0.443 4.795 4.350 0.003 0.000 0.285 45 T C -0.521 174.241 174.700 0.103 0.000 0.991 45 T CA -0.348 61.807 62.100 0.091 0.000 0.966 45 T CB 1.607 70.510 68.868 0.058 0.000 0.962 45 T HN 0.541 nan 8.240 nan 0.000 0.438 46 L N 5.576 126.867 121.223 0.114 0.000 2.433 46 L HA 0.365 4.707 4.340 0.003 0.000 0.275 46 L C 0.902 177.838 176.870 0.110 0.000 1.128 46 L CA 0.355 55.262 54.840 0.111 0.000 0.875 46 L CB -0.115 42.005 42.059 0.101 0.000 1.171 46 L HN 0.784 nan 8.230 nan 0.000 0.463 47 I N 0.889 121.532 120.570 0.122 0.000 4.187 47 I HA 0.397 4.569 4.170 0.003 0.000 0.326 47 I C 0.480 176.659 176.117 0.103 0.000 1.302 47 I CA -0.178 61.181 61.300 0.099 0.000 1.196 47 I CB 0.034 38.075 38.000 0.069 0.000 1.095 47 I HN 0.394 nan 8.210 nan 0.000 0.411 48 R N 1.014 121.612 120.500 0.163 0.000 2.855 48 R HA 0.396 4.738 4.340 0.003 0.000 0.266 48 R C 0.134 176.519 176.300 0.143 0.000 1.034 48 R CA -0.620 55.581 56.100 0.169 0.000 0.944 48 R CB 0.867 31.338 30.300 0.284 0.000 1.219 48 R HN 0.063 nan 8.270 nan 0.000 0.474 49 Q N 0.834 120.697 119.800 0.105 0.000 2.291 49 Q HA -0.131 4.211 4.340 0.003 0.000 0.206 49 Q C 0.675 176.693 176.000 0.031 0.000 0.976 49 Q CA 1.598 57.438 55.803 0.060 0.000 0.875 49 Q CB 0.097 28.860 28.738 0.041 0.000 0.927 49 Q HN 0.431 nan 8.270 nan 0.000 0.450 50 N N -1.711 117.010 118.700 0.034 0.000 2.238 50 N HA 0.029 4.771 4.740 0.003 0.000 0.235 50 N C -1.318 174.029 175.510 -0.272 0.000 1.209 50 N CA -0.141 52.835 53.050 -0.122 0.000 0.879 50 N CB 0.098 38.470 38.487 -0.193 0.000 1.136 50 N HN 0.058 nan 8.380 nan 0.000 0.517 51 W N 0.174 121.469 121.300 -0.008 0.000 2.998 51 W HA 0.613 5.276 4.660 0.004 0.000 0.335 51 W C -0.944 175.576 176.519 0.001 0.000 1.110 51 W CA -0.749 56.589 57.345 -0.011 0.000 1.230 51 W CB 1.952 31.397 29.460 -0.024 0.000 1.405 51 W HN -0.325 nan 8.180 nan 0.000 0.493 52 V N 4.473 124.544 119.914 0.262 0.000 2.555 52 V HA 0.441 4.563 4.120 0.003 0.000 0.302 52 V C -0.165 176.036 176.094 0.178 0.000 1.038 52 V CA -1.143 61.259 62.300 0.170 0.000 0.887 52 V CB 1.783 33.665 31.823 0.099 0.000 0.991 52 V HN 0.610 nan 8.190 nan 0.000 0.434 53 M N 4.209 123.886 119.600 0.129 0.000 2.157 53 M HA 0.592 5.074 4.480 0.003 0.000 0.354 53 M C -0.310 176.023 176.300 0.055 0.000 1.170 53 M CA 0.478 55.839 55.300 0.101 0.000 1.060 53 M CB 1.324 33.973 32.600 0.082 0.000 1.615 53 M HN 0.842 nan 8.290 nan 0.000 0.460 54 T N 2.727 117.294 114.554 0.022 0.000 2.647 54 T HA 0.798 5.150 4.350 0.003 0.000 0.295 54 T C -1.493 173.131 174.700 -0.126 0.000 1.126 54 T CA -0.462 61.612 62.100 -0.042 0.000 1.040 54 T CB 1.408 70.251 68.868 -0.041 0.000 1.472 54 T HN 0.804 nan 8.240 nan 0.000 0.500 55 A N 0.569 123.253 122.820 -0.227 0.000 2.327 55 A HA 0.708 5.030 4.320 0.003 0.000 0.283 55 A C 1.530 178.835 177.584 -0.465 0.000 1.127 55 A CA 0.265 52.078 52.037 -0.373 0.000 0.810 55 A CB 0.211 18.906 19.000 -0.508 0.000 1.066 55 A HN 1.184 nan 8.150 nan 0.000 0.492 56 A N 1.278 123.722 122.820 -0.628 0.000 1.948 56 A HA -0.211 4.111 4.320 0.003 0.000 0.220 56 A C 1.833 179.019 177.584 -0.664 0.000 1.177 56 A CA 1.984 53.553 52.037 -0.780 0.000 0.636 56 A CB -1.111 17.005 19.000 -1.472 0.000 0.815 56 A HN 1.114 nan 8.150 nan 0.000 0.449 57 H N -1.883 116.780 119.070 -0.677 0.000 2.491 57 H HA -0.078 4.479 4.556 0.003 0.000 0.290 57 H C 1.876 177.177 175.328 -0.045 0.000 1.050 57 H CA 1.329 57.291 56.048 -0.143 0.000 1.309 57 H CB -0.756 29.048 29.762 0.069 0.000 1.392 57 H HN 0.427 nan 8.280 nan 0.000 0.554 58 c N 1.567 119.903 118.600 -0.440 0.000 2.432 58 c HA -0.039 4.533 4.570 0.003 0.000 0.280 58 c C 2.422 176.463 174.090 -0.081 0.000 1.353 58 c CA 0.959 57.142 56.329 -0.244 0.000 1.766 58 c CB -0.699 41.644 42.510 -0.280 0.000 1.924 58 c HN 0.694 nan 8.230 nan 0.000 0.509 59 V N -3.116 116.757 119.914 -0.069 0.000 3.085 59 V HA 0.265 4.387 4.120 0.003 0.000 0.345 59 V C 0.937 177.058 176.094 0.044 0.000 1.397 59 V CA 0.387 62.681 62.300 -0.009 0.000 1.165 59 V CB -0.551 31.268 31.823 -0.007 0.000 1.153 59 V HN 0.195 nan 8.190 nan 0.000 0.495 60 D N 1.754 122.208 120.400 0.090 0.000 2.117 60 D HA -0.057 4.585 4.640 0.003 0.000 0.197 60 D C 1.257 177.607 176.300 0.083 0.000 0.987 60 D CA 1.126 55.217 54.000 0.152 0.000 0.829 60 D CB 0.107 41.041 40.800 0.224 0.000 0.961 60 D HN 0.516 nan 8.370 nan 0.000 0.460 61 R N 1.275 121.797 120.500 0.036 0.000 2.539 61 R HA 0.110 4.452 4.340 0.003 0.000 0.275 61 R C 0.428 176.724 176.300 -0.007 0.000 1.077 61 R CA -0.162 55.934 56.100 -0.008 0.000 1.097 61 R CB 0.672 30.927 30.300 -0.074 0.000 1.018 61 R HN -0.018 nan 8.270 nan 0.000 0.483 62 E N 3.394 123.588 120.200 -0.009 0.000 2.515 62 E HA 0.060 4.411 4.350 0.003 0.000 0.315 62 E C -0.108 176.489 176.600 -0.005 0.000 1.523 62 E CA 0.138 56.539 56.400 0.002 0.000 1.704 62 E CB -0.235 29.468 29.700 0.005 0.000 1.395 62 E HN 0.331 nan 8.360 nan 0.000 0.490 63 L N -0.194 121.025 121.223 -0.005 0.000 2.400 63 L HA 0.368 4.710 4.340 0.003 0.000 0.264 63 L C 0.970 177.878 176.870 0.063 0.000 1.061 63 L CA -0.708 54.136 54.840 0.008 0.000 0.799 63 L CB 0.994 43.033 42.059 -0.034 0.000 1.240 63 L HN -0.076 nan 8.230 nan 0.000 0.461 64 T N 0.426 115.033 114.554 0.089 0.000 2.847 64 T HA 0.639 4.991 4.350 0.003 0.000 0.279 64 T C -0.333 174.531 174.700 0.274 0.000 0.984 64 T CA -0.518 61.665 62.100 0.138 0.000 0.988 64 T CB 1.176 70.093 68.868 0.082 0.000 1.040 64 T HN 0.729 nan 8.240 nan 0.000 0.528 65 R N -1.537 119.030 120.500 0.111 0.000 2.765 65 R HA 0.616 4.958 4.340 0.003 0.000 0.277 65 R C -2.406 173.829 176.300 -0.109 0.000 1.028 65 R CA -0.921 55.099 56.100 -0.132 0.000 0.860 65 R CB 0.514 30.471 30.300 -0.572 0.000 1.270 65 R HN 0.376 nan 8.270 nan 0.000 0.484 66 V N 1.524 121.368 119.914 -0.117 0.000 2.581 66 V HA 0.537 4.658 4.120 0.003 0.000 0.303 66 V C -0.565 175.449 176.094 -0.133 0.000 1.041 66 V CA -0.744 61.504 62.300 -0.087 0.000 0.907 66 V CB 1.962 33.756 31.823 -0.048 0.000 0.994 66 V HN 0.537 nan 8.190 nan 0.000 0.442 67 V N 5.330 125.162 119.914 -0.136 0.000 2.378 67 V HA 0.506 4.628 4.120 0.003 0.000 0.288 67 V C -0.034 175.977 176.094 -0.138 0.000 1.016 67 V CA -0.634 61.526 62.300 -0.234 0.000 0.840 67 V CB 1.553 33.199 31.823 -0.294 0.000 0.994 67 V HN 0.731 nan 8.190 nan 0.000 0.431 68 V N 1.796 121.624 119.914 -0.145 0.000 2.837 68 V HA 0.972 5.094 4.120 0.003 0.000 0.310 68 V C 1.078 177.134 176.094 -0.063 0.000 1.059 68 V CA 0.188 62.464 62.300 -0.041 0.000 1.004 68 V CB 1.076 32.892 31.823 -0.012 0.000 1.045 68 V HN 1.564 nan 8.190 nan 0.000 0.465 69 G N 1.269 110.099 108.800 0.050 0.000 2.179 69 G HA2 -0.265 3.697 3.960 0.003 0.000 0.257 69 G HA3 -0.265 3.697 3.960 0.003 0.000 0.257 69 G C -0.026 174.884 174.900 0.017 0.000 1.010 69 G CA 0.707 45.838 45.100 0.052 0.000 0.736 69 G HN 1.422 nan 8.290 nan 0.000 0.513 70 E N -0.943 119.313 120.200 0.094 0.000 2.227 70 E HA 0.645 4.997 4.350 0.003 0.000 0.282 70 E C 0.788 177.633 176.600 0.410 0.000 1.015 70 E CA -0.664 55.807 56.400 0.119 0.000 0.823 70 E CB 0.781 30.456 29.700 -0.040 0.000 1.081 70 E HN 0.400 nan 8.360 nan 0.000 0.396 71 H N 2.935 122.154 119.070 0.250 0.000 2.381 71 H HA 0.346 4.904 4.556 0.003 0.000 0.252 71 H C -0.471 175.115 175.328 0.429 0.000 0.920 71 H CA 0.086 56.340 56.048 0.343 0.000 1.100 71 H CB 0.599 30.454 29.762 0.157 0.000 1.435 71 H HN 0.382 nan 8.280 nan 0.000 0.454 72 N N 1.077 119.880 118.700 0.171 0.000 2.443 72 N HA 0.108 4.850 4.740 0.003 0.000 0.269 72 N C 0.511 176.006 175.510 -0.024 0.000 0.985 72 N CA -0.119 52.979 53.050 0.080 0.000 0.921 72 N CB 1.278 39.828 38.487 0.106 0.000 1.195 72 N HN 0.352 nan 8.380 nan 0.000 0.492 73 L N 2.907 124.041 121.223 -0.148 0.000 2.265 73 L HA -0.086 4.256 4.340 0.003 0.000 0.215 73 L C 0.633 177.445 176.870 -0.098 0.000 1.117 73 L CA 1.126 55.815 54.840 -0.252 0.000 0.782 73 L CB -0.072 41.764 42.059 -0.371 0.000 0.914 73 L HN 0.503 nan 8.230 nan 0.000 0.441 74 N N -1.533 117.143 118.700 -0.040 0.000 2.205 74 N HA 0.114 4.856 4.740 0.003 0.000 0.201 74 N C -0.471 175.044 175.510 0.008 0.000 1.128 74 N CA 0.004 53.047 53.050 -0.011 0.000 0.867 74 N CB 0.670 39.156 38.487 -0.001 0.000 0.996 74 N HN 0.283 nan 8.380 nan 0.000 0.503 75 Q N -0.206 119.605 119.800 0.018 0.000 2.418 75 Q HA 0.264 4.606 4.340 0.003 0.000 0.282 75 Q C -1.457 174.565 176.000 0.036 0.000 1.044 75 Q CA -0.965 54.856 55.803 0.029 0.000 0.813 75 Q CB 1.625 30.387 28.738 0.041 0.000 1.428 75 Q HN -0.004 nan 8.270 nan 0.000 0.402 76 N N 1.401 120.121 118.700 0.033 0.000 2.438 76 N HA -0.022 4.720 4.740 0.003 0.000 0.267 76 N C -0.224 175.299 175.510 0.021 0.000 1.222 76 N CA 0.621 53.691 53.050 0.034 0.000 0.930 76 N CB 0.585 39.087 38.487 0.025 0.000 1.083 76 N HN 0.504 nan 8.380 nan 0.000 0.476 77 D N 2.858 123.264 120.400 0.011 0.000 2.289 77 D HA 0.068 4.709 4.640 0.003 0.000 0.207 77 D C 1.065 177.314 176.300 -0.086 0.000 0.966 77 D CA 0.951 54.935 54.000 -0.026 0.000 0.868 77 D CB 0.030 40.815 40.800 -0.025 0.000 0.943 77 D HN 0.806 nan 8.370 nan 0.000 0.514 78 G N 1.043 109.804 108.800 -0.064 0.000 2.162 78 G HA2 -0.305 3.656 3.960 0.003 0.000 0.260 78 G HA3 -0.305 3.656 3.960 0.003 0.000 0.260 78 G C 1.040 175.860 174.900 -0.132 0.000 0.976 78 G CA 1.229 46.283 45.100 -0.077 0.000 0.655 78 G HN 0.446 nan 8.290 nan 0.000 0.533 79 T N -2.736 111.703 114.554 -0.191 0.000 3.058 79 T HA 0.464 4.816 4.350 0.003 0.000 0.278 79 T C 0.405 175.001 174.700 -0.174 0.000 0.974 79 T CA 0.577 62.524 62.100 -0.255 0.000 0.893 79 T CB 0.868 69.368 68.868 -0.614 0.000 1.138 79 T HN 0.318 nan 8.240 nan 0.000 0.529 80 E N 2.008 122.099 120.200 -0.182 0.000 2.383 80 E HA 0.478 4.829 4.350 0.003 0.000 0.264 80 E C -0.349 176.047 176.600 -0.339 0.000 1.050 80 E CA 0.017 56.218 56.400 -0.332 0.000 0.896 80 E CB 0.538 29.903 29.700 -0.559 0.000 0.982 80 E HN 0.462 nan 8.360 nan 0.000 0.424 81 Q N 1.502 121.057 119.800 -0.408 0.000 2.321 81 Q HA 0.381 4.723 4.340 0.003 0.000 0.270 81 Q C -1.338 174.398 176.000 -0.440 0.000 1.032 81 Q CA -0.617 55.011 55.803 -0.292 0.000 0.784 81 Q CB 1.510 30.172 28.738 -0.126 0.000 1.264 81 Q HN 0.498 nan 8.270 nan 0.000 0.448 82 Y N 0.811 121.039 120.300 -0.119 0.000 2.331 82 Y HA 0.584 5.135 4.550 0.003 0.000 0.338 82 Y C -0.221 175.576 175.900 -0.172 0.000 0.992 82 Y CA -0.886 57.101 58.100 -0.188 0.000 1.121 82 Y CB 1.434 39.746 38.460 -0.247 0.000 1.184 82 Y HN 0.272 nan 8.280 nan 0.000 0.469 83 V N 2.544 122.416 119.914 -0.070 0.000 2.733 83 V HA 0.572 4.694 4.120 0.003 0.000 0.306 83 V C 0.299 176.336 176.094 -0.095 0.000 1.084 83 V CA -1.169 61.086 62.300 -0.074 0.000 0.905 83 V CB 1.891 33.671 31.823 -0.071 0.000 1.010 83 V HN 0.968 nan 8.190 nan 0.000 0.424 84 G N 2.522 111.280 108.800 -0.070 0.000 2.544 84 G HA2 0.414 4.376 3.960 0.003 0.000 0.242 84 G HA3 0.414 4.376 3.960 0.003 0.000 0.242 84 G C -0.303 174.569 174.900 -0.047 0.000 1.247 84 G CA -0.247 44.827 45.100 -0.043 0.000 0.840 84 G HN 0.606 nan 8.290 nan 0.000 0.578 85 V N 1.795 121.697 119.914 -0.021 0.000 2.455 85 V HA 0.109 4.231 4.120 0.003 0.000 0.273 85 V C 1.190 177.262 176.094 -0.036 0.000 1.045 85 V CA 0.091 62.371 62.300 -0.034 0.000 0.976 85 V CB 1.151 32.974 31.823 -0.001 0.000 0.993 85 V HN 1.009 nan 8.190 nan 0.000 0.475 86 Q N 4.335 124.084 119.800 -0.086 0.000 2.349 86 Q HA 0.193 4.535 4.340 0.003 0.000 0.209 86 Q C 0.716 176.672 176.000 -0.074 0.000 0.920 86 Q CA 0.691 56.445 55.803 -0.081 0.000 0.901 86 Q CB 0.558 29.222 28.738 -0.123 0.000 1.021 86 Q HN 0.681 nan 8.270 nan 0.000 0.519 87 K N 0.345 120.684 120.400 -0.101 0.000 2.542 87 K HA 0.432 4.754 4.320 0.003 0.000 0.259 87 K C -1.776 174.813 176.600 -0.018 0.000 0.932 87 K CA -0.491 55.762 56.287 -0.057 0.000 0.820 87 K CB 1.617 34.073 32.500 -0.073 0.000 1.345 87 K HN 0.062 nan 8.250 nan 0.000 0.432 88 I N 3.863 124.459 120.570 0.042 0.000 2.389 88 I HA 0.313 4.485 4.170 0.003 0.000 0.288 88 I C -0.834 175.359 176.117 0.126 0.000 0.999 88 I CA -1.155 60.196 61.300 0.085 0.000 1.129 88 I CB 2.010 40.050 38.000 0.067 0.000 1.288 88 I HN 0.204 nan 8.210 nan 0.000 0.444 89 V N 7.338 127.364 119.914 0.187 0.000 2.304 89 V HA 0.304 4.426 4.120 0.003 0.000 0.278 89 V C 0.129 176.392 176.094 0.281 0.000 1.018 89 V CA -0.650 61.773 62.300 0.206 0.000 0.814 89 V CB 1.567 33.497 31.823 0.179 0.000 1.021 89 V HN 0.397 nan 8.190 nan 0.000 0.440 90 V N 3.794 123.845 119.914 0.228 0.000 2.686 90 V HA 0.271 4.392 4.120 0.003 0.000 0.295 90 V C 0.654 176.889 176.094 0.235 0.000 1.057 90 V CA -0.690 61.727 62.300 0.195 0.000 1.012 90 V CB 1.261 33.168 31.823 0.141 0.000 1.006 90 V HN 0.813 nan 8.190 nan 0.000 0.477 91 H N 7.192 126.245 119.070 -0.029 0.000 3.034 91 H HA 0.030 4.588 4.556 0.002 0.000 0.324 91 H C -1.592 173.692 175.328 -0.074 0.000 1.015 91 H CA -1.033 54.837 56.048 -0.296 0.000 1.429 91 H CB 1.628 31.009 29.762 -0.636 0.000 1.429 91 H HN 0.387 nan 8.280 nan 0.000 0.585 92 P HA -0.115 nan 4.420 nan 0.000 0.230 92 P C 0.350 177.754 177.300 0.174 0.000 1.158 92 P CA 1.008 64.062 63.100 -0.077 0.000 0.769 92 P CB 0.097 31.697 31.700 -0.166 0.000 0.807 93 Y N -2.530 117.858 120.300 0.147 0.000 2.457 93 Y HA 0.142 4.693 4.550 0.002 0.000 0.263 93 Y C 1.302 177.175 175.900 -0.045 0.000 1.164 93 Y CA -1.866 56.128 58.100 -0.177 0.000 1.274 93 Y CB -1.226 36.703 38.460 -0.883 0.000 1.097 93 Y HN 0.068 nan 8.280 nan 0.000 0.523 94 W N 3.348 124.727 121.300 0.132 0.000 2.223 94 W HA 0.097 4.758 4.660 0.002 0.000 0.334 94 W C -0.521 176.059 176.519 0.102 0.000 1.334 94 W CA 0.370 57.799 57.345 0.139 0.000 1.246 94 W CB 0.626 30.151 29.460 0.108 0.000 1.184 94 W HN 0.065 nan 8.180 nan 0.000 0.563 95 N N 3.884 122.060 118.700 -0.873 0.000 2.480 95 N HA 0.046 4.787 4.740 0.003 0.000 0.289 95 N C 0.447 175.105 175.510 -1.421 0.000 1.073 95 N CA -0.207 52.313 53.050 -0.883 0.000 0.885 95 N CB 1.671 39.914 38.487 -0.407 0.000 1.421 95 N HN 0.460 nan 8.380 nan 0.000 0.503 96 T N 0.970 114.844 114.554 -1.133 0.000 2.897 96 T HA -0.074 4.278 4.350 0.003 0.000 0.271 96 T C 0.202 174.692 174.700 -0.349 0.000 1.084 96 T CA 1.383 63.127 62.100 -0.594 0.000 1.123 96 T CB -0.053 68.796 68.868 -0.031 0.000 0.865 96 T HN 0.496 nan 8.240 nan 0.000 0.496 97 D N 0.936 121.142 120.400 -0.323 0.000 2.325 97 D HA 0.207 4.849 4.640 0.003 0.000 0.225 97 D C 0.292 176.459 176.300 -0.220 0.000 1.096 97 D CA 0.111 53.987 54.000 -0.207 0.000 0.844 97 D CB 0.280 40.995 40.800 -0.142 0.000 0.925 97 D HN 0.439 nan 8.370 nan 0.000 0.513 98 D N -1.502 118.708 120.400 -0.317 0.000 2.867 98 D HA 0.552 5.194 4.640 0.003 0.000 0.308 98 D C 0.231 176.377 176.300 -0.256 0.000 1.202 98 D CA 0.231 54.084 54.000 -0.244 0.000 1.035 98 D CB 1.267 41.952 40.800 -0.191 0.000 1.427 98 D HN -0.135 nan 8.370 nan 0.000 0.570 99 A N -1.303 121.508 122.820 -0.015 0.000 3.624 99 A HA 0.285 4.607 4.320 0.003 0.000 0.225 99 A C 1.486 179.072 177.584 0.003 0.000 0.899 99 A CA 1.320 53.382 52.037 0.041 0.000 1.848 99 A CB -2.272 16.788 19.000 0.100 0.000 0.804 99 A HN 2.015 nan 8.150 nan 0.000 0.720 100 G N -2.434 106.393 108.800 0.045 0.000 2.512 100 G HA2 0.224 4.186 3.960 0.003 0.000 0.210 100 G HA3 0.224 4.186 3.960 0.003 0.000 0.210 100 G C 0.374 175.341 174.900 0.112 0.000 1.295 100 G CA 0.644 45.712 45.100 -0.053 0.000 0.934 100 G HN 1.933 nan 8.290 nan 0.000 0.554 101 Y N -1.462 118.895 120.300 0.095 0.000 4.409 101 Y HA -0.157 4.395 4.550 0.003 0.000 0.228 101 Y C 0.855 176.686 175.900 -0.115 0.000 1.108 101 Y CA 0.974 59.002 58.100 -0.121 0.000 1.955 101 Y CB -1.844 36.581 38.460 -0.059 0.000 1.615 101 Y HN 0.739 nan 8.280 nan 0.000 0.665 102 D N 1.676 122.032 120.400 -0.073 0.000 2.551 102 D HA 0.463 5.105 4.640 0.003 0.000 0.223 102 D C -0.053 175.972 176.300 -0.458 0.000 1.144 102 D CA 0.427 54.195 54.000 -0.387 0.000 1.025 102 D CB -0.340 40.365 40.800 -0.158 0.000 1.085 102 D HN 0.476 nan 8.370 nan 0.000 0.506 103 I N 0.759 121.022 120.570 -0.511 0.000 2.841 103 I HA 0.638 4.810 4.170 0.003 0.000 0.298 103 I C -1.883 174.077 176.117 -0.262 0.000 1.304 103 I CA -0.589 60.463 61.300 -0.413 0.000 1.019 103 I CB 1.756 39.397 38.000 -0.598 0.000 1.282 103 I HN 0.227 nan 8.210 nan 0.000 0.432 104 A N 7.052 129.845 122.820 -0.044 0.000 2.594 104 A HA 0.796 5.117 4.320 0.003 0.000 0.295 104 A C -2.114 175.615 177.584 0.241 0.000 1.071 104 A CA -0.544 51.585 52.037 0.153 0.000 0.685 104 A CB 1.763 20.769 19.000 0.011 0.000 1.285 104 A HN 0.601 nan 8.150 nan 0.000 0.405 105 L N 1.470 122.882 121.223 0.315 0.000 2.329 105 L HA 0.599 4.941 4.340 0.003 0.000 0.279 105 L C -1.005 176.070 176.870 0.343 0.000 1.014 105 L CA -0.587 54.432 54.840 0.299 0.000 0.814 105 L CB 1.660 43.828 42.059 0.181 0.000 1.257 105 L HN 0.604 nan 8.230 nan 0.000 0.424 106 L N 3.434 124.842 121.223 0.308 0.000 2.325 106 L HA 0.547 4.889 4.340 0.003 0.000 0.281 106 L C -0.130 176.692 176.870 -0.080 0.000 1.004 106 L CA -0.512 54.397 54.840 0.115 0.000 0.823 106 L CB 1.733 43.823 42.059 0.052 0.000 1.236 106 L HN 0.572 nan 8.230 nan 0.000 0.415 107 R N 3.596 123.804 120.500 -0.487 0.000 2.265 107 R HA 0.558 4.900 4.340 0.003 0.000 0.314 107 R C -0.778 175.225 176.300 -0.495 0.000 1.053 107 R CA -0.480 55.005 56.100 -1.025 0.000 0.931 107 R CB 0.755 30.252 30.300 -1.337 0.000 1.024 107 R HN 0.599 nan 8.270 nan 0.000 0.457 108 L N 3.547 124.513 121.223 -0.427 0.000 2.399 108 L HA 0.307 4.649 4.340 0.003 0.000 0.266 108 L C 1.431 178.179 176.870 -0.203 0.000 1.114 108 L CA -0.408 54.293 54.840 -0.232 0.000 0.804 108 L CB 1.359 43.320 42.059 -0.163 0.000 1.146 108 L HN 0.825 nan 8.230 nan 0.000 0.451 109 A N 1.537 124.279 122.820 -0.129 0.000 2.015 109 A HA -0.046 4.276 4.320 0.003 0.000 0.219 109 A C 0.741 178.274 177.584 -0.085 0.000 1.163 109 A CA 1.187 53.166 52.037 -0.097 0.000 0.646 109 A CB -0.095 18.869 19.000 -0.060 0.000 0.806 109 A HN 0.774 nan 8.150 nan 0.000 0.448 110 Q N -1.459 118.293 119.800 -0.081 0.000 2.451 110 Q HA 0.566 4.907 4.340 0.003 0.000 0.281 110 Q C -0.890 175.071 176.000 -0.066 0.000 1.099 110 Q CA -0.345 55.421 55.803 -0.062 0.000 0.806 110 Q CB 2.003 30.716 28.738 -0.041 0.000 1.419 110 Q HN 0.142 nan 8.270 nan 0.000 0.427 111 S N 0.705 116.377 115.700 -0.047 0.000 2.474 111 S HA 0.376 4.848 4.470 0.003 0.000 0.276 111 S C -0.076 174.512 174.600 -0.019 0.000 1.227 111 S CA -0.719 57.462 58.200 -0.031 0.000 1.050 111 S CB 0.190 63.381 63.200 -0.014 0.000 0.939 111 S HN 0.448 nan 8.310 nan 0.000 0.490 112 V N 2.663 122.568 119.914 -0.014 0.000 3.003 112 V HA 0.467 4.588 4.120 0.003 0.000 0.305 112 V C 0.360 176.456 176.094 0.004 0.000 1.078 112 V CA -0.494 61.800 62.300 -0.009 0.000 1.083 112 V CB 0.512 32.329 31.823 -0.010 0.000 1.039 112 V HN 0.680 nan 8.190 nan 0.000 0.481 113 T N 5.625 120.183 114.554 0.006 0.000 2.771 113 T HA 0.539 4.891 4.350 0.003 0.000 0.291 113 T C -0.021 174.693 174.700 0.023 0.000 0.954 113 T CA -0.266 61.842 62.100 0.013 0.000 1.045 113 T CB 0.605 69.480 68.868 0.012 0.000 0.917 113 T HN 0.599 nan 8.240 nan 0.000 0.484 114 L N 4.534 125.771 121.223 0.023 0.000 2.350 114 L HA 0.543 4.885 4.340 0.003 0.000 0.275 114 L C 0.476 177.358 176.870 0.020 0.000 1.099 114 L CA -0.618 54.237 54.840 0.025 0.000 0.808 114 L CB 0.465 42.536 42.059 0.020 0.000 1.149 114 L HN 0.823 nan 8.230 nan 0.000 0.442 115 N N -1.293 117.417 118.700 0.017 0.000 3.449 115 N HA 0.070 4.812 4.740 0.003 0.000 0.312 115 N C 0.141 175.601 175.510 -0.084 0.000 1.557 115 N CA -0.220 52.825 53.050 -0.008 0.000 0.864 115 N CB 0.413 38.930 38.487 0.049 0.000 1.799 115 N HN 0.319 nan 8.380 nan 0.000 0.554 116 S N -1.993 113.568 115.700 -0.231 0.000 2.507 116 S HA -0.075 4.397 4.470 0.003 0.000 0.235 116 S C 0.418 174.716 174.600 -0.502 0.000 0.988 116 S CA 0.684 58.639 58.200 -0.409 0.000 0.944 116 S CB -0.816 62.050 63.200 -0.556 0.000 0.762 116 S HN 0.551 nan 8.310 nan 0.000 0.526 117 Y N 0.721 121.013 120.300 -0.014 0.000 2.449 117 Y HA 0.511 5.063 4.550 0.003 0.000 0.254 117 Y C 0.262 176.176 175.900 0.024 0.000 1.140 117 Y CA -0.580 57.522 58.100 0.002 0.000 1.272 117 Y CB 0.595 39.056 38.460 0.002 0.000 1.114 117 Y HN 0.119 nan 8.280 nan 0.000 0.525 118 V N 1.813 121.795 119.914 0.113 0.000 2.498 118 V HA 0.399 4.521 4.120 0.003 0.000 0.283 118 V C -0.789 175.339 176.094 0.056 0.000 1.015 118 V CA -0.759 61.596 62.300 0.092 0.000 0.867 118 V CB 1.285 33.156 31.823 0.081 0.000 1.025 118 V HN -0.023 nan 8.190 nan 0.000 0.441 119 Q N 3.005 122.843 119.800 0.064 0.000 2.456 119 Q HA 0.623 4.965 4.340 0.003 0.000 0.284 119 Q C -0.905 175.140 176.000 0.076 0.000 1.061 119 Q CA -0.782 55.053 55.803 0.053 0.000 0.799 119 Q CB 3.328 32.088 28.738 0.036 0.000 1.445 119 Q HN 0.609 nan 8.270 nan 0.000 0.411 120 L N 0.833 122.097 121.223 0.069 0.000 2.416 120 L HA 0.368 4.710 4.340 0.003 0.000 0.272 120 L C 1.032 177.959 176.870 0.094 0.000 1.161 120 L CA -0.336 54.552 54.840 0.079 0.000 0.845 120 L CB 0.274 42.372 42.059 0.066 0.000 1.119 120 L HN 0.642 nan 8.230 nan 0.000 0.464 121 G N 2.513 111.378 108.800 0.108 0.000 2.403 121 G HA2 0.405 4.367 3.960 0.003 0.000 0.259 121 G HA3 0.405 4.367 3.960 0.003 0.000 0.259 121 G C -0.302 174.657 174.900 0.099 0.000 1.244 121 G CA -0.406 44.771 45.100 0.128 0.000 0.849 121 G HN 0.338 nan 8.290 nan 0.000 0.532 122 V N 3.364 123.345 119.914 0.112 0.000 2.509 122 V HA 0.311 4.433 4.120 0.003 0.000 0.284 122 V C 0.555 176.683 176.094 0.056 0.000 1.047 122 V CA -0.410 61.937 62.300 0.078 0.000 0.952 122 V CB 1.109 32.983 31.823 0.085 0.000 0.988 122 V HN 0.496 nan 8.190 nan 0.000 0.469 123 L N 6.211 127.442 121.223 0.013 0.000 2.360 123 L HA 0.541 4.883 4.340 0.003 0.000 0.271 123 L C -2.115 174.703 176.870 -0.086 0.000 1.057 123 L CA -1.855 52.962 54.840 -0.039 0.000 0.803 123 L CB 1.484 43.529 42.059 -0.023 0.000 1.207 123 L HN 0.436 nan 8.230 nan 0.000 0.445 124 P HA 0.176 nan 4.420 nan 0.000 0.274 124 P C -0.756 176.483 177.300 -0.102 0.000 1.246 124 P CA -0.628 62.339 63.100 -0.222 0.000 0.795 124 P CB 0.426 31.805 31.700 -0.535 0.000 1.006 125 R N 0.460 120.927 120.500 -0.054 0.000 2.679 125 R HA 0.284 4.626 4.340 0.003 0.000 0.268 125 R C 0.336 176.618 176.300 -0.029 0.000 1.044 125 R CA -0.141 55.943 56.100 -0.028 0.000 1.105 125 R CB -0.346 29.949 30.300 -0.009 0.000 0.989 125 R HN 0.610 nan 8.270 nan 0.000 0.447 126 A N 1.033 123.842 122.820 -0.019 0.000 2.567 126 A HA 0.333 4.655 4.320 0.003 0.000 0.240 126 A C 1.376 178.951 177.584 -0.016 0.000 1.053 126 A CA 0.954 52.982 52.037 -0.016 0.000 0.755 126 A CB -0.365 18.629 19.000 -0.010 0.000 0.978 126 A HN 0.910 nan 8.150 nan 0.000 0.507 127 G N 1.943 110.731 108.800 -0.021 0.000 2.217 127 G HA2 -0.218 3.743 3.960 0.003 0.000 0.246 127 G HA3 -0.218 3.743 3.960 0.003 0.000 0.246 127 G C 0.495 175.392 174.900 -0.004 0.000 0.990 127 G CA 0.426 45.514 45.100 -0.020 0.000 0.627 127 G HN 1.268 nan 8.290 nan 0.000 0.522 128 T N 2.718 117.277 114.554 0.008 0.000 2.867 128 T HA 0.481 4.833 4.350 0.003 0.000 0.297 128 T C 0.377 175.118 174.700 0.069 0.000 0.989 128 T CA 0.452 62.578 62.100 0.044 0.000 1.159 128 T CB 0.973 69.884 68.868 0.072 0.000 0.928 128 T HN 0.285 nan 8.240 nan 0.000 0.538 129 I N 4.127 124.729 120.570 0.054 0.000 2.436 129 I HA 0.345 4.517 4.170 0.003 0.000 0.289 129 I C 0.150 176.284 176.117 0.029 0.000 1.010 129 I CA -0.851 60.476 61.300 0.044 0.000 1.098 129 I CB 1.534 39.542 38.000 0.014 0.000 1.266 129 I HN 0.491 nan 8.210 nan 0.000 0.434 130 L N 4.546 125.773 121.223 0.006 0.000 2.397 130 L HA 0.437 4.779 4.340 0.003 0.000 0.271 130 L C 1.029 177.877 176.870 -0.037 0.000 1.148 130 L CA -0.384 54.425 54.840 -0.051 0.000 0.825 130 L CB 0.968 42.944 42.059 -0.139 0.000 1.117 130 L HN 0.724 nan 8.230 nan 0.000 0.456 131 A N 2.845 125.643 122.820 -0.038 0.000 2.466 131 A HA 0.013 4.335 4.320 0.003 0.000 0.238 131 A C 0.255 177.817 177.584 -0.037 0.000 1.074 131 A CA -0.258 51.763 52.037 -0.028 0.000 0.774 131 A CB -0.107 18.879 19.000 -0.024 0.000 1.015 131 A HN 0.814 nan 8.150 nan 0.000 0.498 132 N N 0.624 119.307 118.700 -0.028 0.000 2.353 132 N HA -0.059 4.682 4.740 0.003 0.000 0.248 132 N C 0.558 176.047 175.510 -0.036 0.000 1.240 132 N CA 1.607 54.636 53.050 -0.035 0.000 0.862 132 N CB -0.082 38.386 38.487 -0.032 0.000 1.086 132 N HN 0.776 nan 8.380 nan 0.000 0.453 133 N N 0.209 118.882 118.700 -0.045 0.000 2.818 133 N HA -0.210 4.532 4.740 0.003 0.000 0.250 133 N C -1.339 174.140 175.510 -0.051 0.000 1.108 133 N CA 0.951 53.977 53.050 -0.041 0.000 0.745 133 N CB -1.301 37.179 38.487 -0.010 0.000 1.104 133 N HN 0.438 nan 8.380 nan 0.000 0.557 134 S N 0.985 116.636 115.700 -0.082 0.000 2.576 134 S HA 0.335 4.807 4.470 0.003 0.000 0.276 134 S C -2.288 172.234 174.600 -0.130 0.000 1.339 134 S CA -0.632 57.512 58.200 -0.094 0.000 1.039 134 S CB 1.046 64.169 63.200 -0.129 0.000 0.902 134 S HN 0.180 nan 8.310 nan 0.000 0.516 135 P HA 0.368 nan 4.420 nan 0.000 0.282 135 P C -1.040 176.205 177.300 -0.091 0.000 1.274 135 P CA -0.246 62.829 63.100 -0.043 0.000 0.770 135 P CB 0.046 31.857 31.700 0.185 0.000 0.867 136 c N 3.543 121.955 118.600 -0.314 0.000 3.090 136 c HA 0.543 5.115 4.570 0.003 0.000 0.305 136 c C -0.871 173.012 174.090 -0.346 0.000 1.292 136 c CA -0.516 55.713 56.329 -0.166 0.000 1.482 136 c CB 1.411 43.767 42.510 -0.257 0.000 1.897 136 c HN 0.495 nan 8.230 nan 0.000 0.469 137 Y N 0.897 121.189 120.300 -0.013 0.000 2.376 137 Y HA 0.621 5.173 4.550 0.003 0.000 0.340 137 Y C 0.230 176.013 175.900 -0.194 0.000 0.965 137 Y CA -0.483 57.561 58.100 -0.093 0.000 1.078 137 Y CB 1.195 39.564 38.460 -0.152 0.000 1.193 137 Y HN 0.630 nan 8.280 nan 0.000 0.452 138 I N 3.691 124.253 120.570 -0.013 0.000 2.532 138 I HA 0.391 4.563 4.170 0.003 0.000 0.292 138 I C -0.227 175.834 176.117 -0.093 0.000 1.014 138 I CA 0.000 61.282 61.300 -0.030 0.000 1.340 138 I CB 0.814 38.879 38.000 0.108 0.000 1.422 138 I HN 0.795 nan 8.210 nan 0.000 0.528 139 T N 2.791 117.244 114.554 -0.168 0.000 2.907 139 T HA 0.924 5.276 4.350 0.003 0.000 0.292 139 T C -0.376 174.212 174.700 -0.187 0.000 1.043 139 T CA -0.470 61.478 62.100 -0.253 0.000 1.003 139 T CB 1.907 70.506 68.868 -0.449 0.000 1.084 139 T HN 1.056 nan 8.240 nan 0.000 0.483 140 G N -0.121 108.506 108.800 -0.290 0.000 2.321 140 G HA2 0.334 4.296 3.960 0.003 0.000 0.298 140 G HA3 0.334 4.296 3.960 0.003 0.000 0.298 140 G C -1.047 173.651 174.900 -0.337 0.000 1.385 140 G CA -0.850 44.102 45.100 -0.246 0.000 0.856 140 G HN 0.680 nan 8.290 nan 0.000 0.584 141 W N 1.022 122.270 121.300 -0.087 0.000 3.239 141 W HA 0.358 5.020 4.660 0.003 0.000 0.368 141 W C 1.259 177.702 176.519 -0.126 0.000 1.154 141 W CA -0.051 57.167 57.345 -0.211 0.000 1.860 141 W CB 0.704 29.839 29.460 -0.541 0.000 1.094 141 W HN 0.832 nan 8.180 nan 0.000 0.643 142 G N 1.208 110.109 108.800 0.169 0.000 2.712 142 G HA2 0.239 4.201 3.960 0.003 0.000 0.258 142 G HA3 0.239 4.201 3.960 0.003 0.000 0.258 142 G C 0.133 175.102 174.900 0.114 0.000 1.241 142 G CA -0.625 44.576 45.100 0.170 0.000 0.923 142 G HN -0.052 nan 8.290 nan 0.000 0.548 143 L N -0.296 120.993 121.223 0.111 0.000 2.543 143 L HA 0.052 4.394 4.340 0.003 0.000 0.285 143 L C 2.065 178.975 176.870 0.067 0.000 1.236 143 L CA 0.476 55.367 54.840 0.086 0.000 0.871 143 L CB 0.489 42.597 42.059 0.081 0.000 1.121 143 L HN 0.787 nan 8.230 nan 0.000 0.501 144 T N -0.911 113.677 114.554 0.057 0.000 3.081 144 T HA 0.201 4.553 4.350 0.003 0.000 0.250 144 T C 0.798 175.524 174.700 0.044 0.000 1.100 144 T CA 0.013 62.142 62.100 0.047 0.000 1.038 144 T CB 0.239 69.132 68.868 0.042 0.000 0.962 144 T HN 0.604 nan 8.240 nan 0.000 0.516 148 N N 0.189 118.915 118.700 0.043 0.000 2.741 148 N HA -0.189 4.553 4.740 0.003 0.000 0.250 148 N C 0.724 176.259 175.510 0.042 0.000 1.115 148 N CA 0.980 54.054 53.050 0.041 0.000 0.724 148 N CB -0.528 37.978 38.487 0.033 0.000 1.090 148 N HN 0.819 nan 8.380 nan 0.000 0.558 149 G N -0.077 108.751 108.800 0.047 0.000 2.945 149 G HA2 0.531 4.493 3.960 0.003 0.000 0.156 149 G HA3 0.531 4.493 3.960 0.003 0.000 0.156 149 G C -0.308 174.624 174.900 0.054 0.000 1.375 149 G CA -0.102 45.026 45.100 0.046 0.000 1.039 149 G HN 0.287 nan 8.290 nan 0.000 0.586 150 Q N -1.019 118.814 119.800 0.055 0.000 2.433 150 Q HA 0.617 4.959 4.340 0.003 0.000 0.279 150 Q C -0.829 175.213 176.000 0.070 0.000 1.105 150 Q CA -0.907 54.933 55.803 0.061 0.000 0.815 150 Q CB 1.915 30.683 28.738 0.051 0.000 1.403 150 Q HN 0.359 nan 8.270 nan 0.000 0.435 151 L N 1.539 122.810 121.223 0.081 0.000 2.506 151 L HA 0.219 4.560 4.340 0.003 0.000 0.281 151 L C 0.540 177.455 176.870 0.075 0.000 1.228 151 L CA -0.098 54.795 54.840 0.088 0.000 0.850 151 L CB 0.211 42.321 42.059 0.085 0.000 1.110 151 L HN 0.866 nan 8.230 nan 0.000 0.496 152 A N 2.784 125.657 122.820 0.090 0.000 2.425 152 A HA 0.115 4.437 4.320 0.003 0.000 0.242 152 A C 0.869 178.531 177.584 0.130 0.000 1.077 152 A CA -0.097 51.995 52.037 0.092 0.000 0.781 152 A CB 0.471 19.511 19.000 0.066 0.000 1.020 152 A HN 0.907 nan 8.150 nan 0.000 0.494 153 Q N 0.003 119.862 119.800 0.098 0.000 2.061 153 Q HA -0.013 4.329 4.340 0.003 0.000 0.195 153 Q C 0.741 176.835 176.000 0.157 0.000 0.967 153 Q CA 1.498 57.356 55.803 0.091 0.000 0.829 153 Q CB -0.279 28.490 28.738 0.051 0.000 0.900 153 Q HN 0.949 nan 8.270 nan 0.000 0.450 154 T N -0.819 113.778 114.554 0.071 0.000 2.907 154 T HA 0.417 4.769 4.350 0.003 0.000 0.284 154 T C -0.069 174.476 174.700 -0.259 0.000 1.004 154 T CA -0.876 61.156 62.100 -0.113 0.000 1.063 154 T CB 1.309 70.092 68.868 -0.142 0.000 0.992 154 T HN 0.014 nan 8.240 nan 0.000 0.483 155 L N 2.710 123.581 121.223 -0.586 0.000 2.540 155 L HA 0.205 4.547 4.340 0.003 0.000 0.276 155 L C 0.101 176.724 176.870 -0.410 0.000 1.212 155 L CA 0.710 55.014 54.840 -0.894 0.000 0.893 155 L CB -0.027 41.581 42.059 -0.752 0.000 1.138 155 L HN 0.638 nan 8.230 nan 0.000 0.491 156 Q N 4.689 124.261 119.800 -0.380 0.000 2.257 156 Q HA 0.422 4.764 4.340 0.003 0.000 0.262 156 Q C -1.024 174.901 176.000 -0.124 0.000 0.997 156 Q CA -0.553 55.156 55.803 -0.157 0.000 0.873 156 Q CB 1.983 30.663 28.738 -0.096 0.000 1.312 156 Q HN 0.756 nan 8.270 nan 0.000 0.450 157 Q N -0.661 119.134 119.800 -0.007 0.000 2.394 157 Q HA 0.877 5.219 4.340 0.003 0.000 0.273 157 Q C -1.648 174.460 176.000 0.181 0.000 1.089 157 Q CA -1.118 54.715 55.803 0.050 0.000 0.812 157 Q CB 2.269 31.061 28.738 0.089 0.000 1.353 157 Q HN 0.532 nan 8.270 nan 0.000 0.438 158 A N 1.845 124.811 122.820 0.243 0.000 2.486 158 A HA 0.466 4.788 4.320 0.003 0.000 0.300 158 A C -2.084 175.616 177.584 0.194 0.000 1.048 158 A CA -0.668 51.514 52.037 0.241 0.000 0.696 158 A CB 1.286 20.361 19.000 0.124 0.000 1.278 158 A HN 0.730 nan 8.150 nan 0.000 0.405 159 Y N 2.728 122.995 120.300 -0.055 0.000 2.480 159 Y HA 0.540 5.092 4.550 0.003 0.000 0.341 159 Y C -0.709 175.077 175.900 -0.191 0.000 1.031 159 Y CA -0.137 57.714 58.100 -0.415 0.000 1.295 159 Y CB 0.308 38.563 38.460 -0.341 0.000 1.162 159 Y HN 0.481 nan 8.280 nan 0.000 0.523 160 L N 10.211 131.056 121.223 -0.629 0.000 2.442 160 L HA 0.380 4.722 4.340 0.003 0.000 0.261 160 L C -2.455 174.104 176.870 -0.518 0.000 1.000 160 L CA -2.138 52.469 54.840 -0.389 0.000 0.882 160 L CB 1.549 43.517 42.059 -0.152 0.000 1.207 160 L HN 0.517 nan 8.230 nan 0.000 0.443 161 P HA 0.106 nan 4.420 nan 0.000 0.274 161 P C 0.018 177.198 177.300 -0.200 0.000 1.231 161 P CA -0.177 62.692 63.100 -0.385 0.000 0.790 161 P CB 0.665 32.225 31.700 -0.234 0.000 0.951 162 T N -1.182 113.270 114.554 -0.170 0.000 2.898 162 T HA 0.290 4.642 4.350 0.003 0.000 0.301 162 T C 0.068 174.734 174.700 -0.057 0.000 1.049 162 T CA -0.441 61.594 62.100 -0.108 0.000 1.095 162 T CB 0.080 68.880 68.868 -0.114 0.000 0.976 162 T HN 0.145 nan 8.240 nan 0.000 0.539 163 V N 3.765 123.663 119.914 -0.027 0.000 2.407 163 V HA 0.318 4.439 4.120 0.003 0.000 0.291 163 V C 0.062 176.129 176.094 -0.045 0.000 1.018 163 V CA -1.095 61.181 62.300 -0.041 0.000 0.842 163 V CB 1.033 32.848 31.823 -0.013 0.000 0.996 163 V HN 1.152 nan 8.190 nan 0.000 0.426 164 D N 2.906 123.273 120.400 -0.055 0.000 2.363 164 D HA -0.072 4.570 4.640 0.003 0.000 0.240 164 D C 1.080 177.383 176.300 0.004 0.000 1.236 164 D CA -0.148 53.847 54.000 -0.008 0.000 0.927 164 D CB 0.659 41.458 40.800 -0.001 0.000 1.150 164 D HN 0.460 nan 8.370 nan 0.000 0.458 165 Y N 0.752 121.027 120.300 -0.042 0.000 2.165 165 Y HA -0.189 4.364 4.550 0.004 0.000 0.286 165 Y C 2.442 178.321 175.900 -0.036 0.000 1.155 165 Y CA 2.657 60.740 58.100 -0.028 0.000 1.164 165 Y CB -0.641 37.809 38.460 -0.017 0.000 0.978 165 Y HN 0.485 nan 8.280 nan 0.000 0.513 166 A N 0.212 123.000 122.820 -0.055 0.000 1.902 166 A HA -0.165 4.157 4.320 0.003 0.000 0.217 166 A C 2.281 179.726 177.584 -0.232 0.000 1.181 166 A CA 2.080 54.032 52.037 -0.143 0.000 0.623 166 A CB -1.037 17.953 19.000 -0.016 0.000 0.818 166 A HN 0.584 nan 8.150 nan 0.000 0.443 167 I N -1.497 118.925 120.570 -0.246 0.000 2.277 167 I HA -0.202 3.970 4.170 0.003 0.000 0.243 167 I C 2.589 178.391 176.117 -0.526 0.000 1.094 167 I CA 0.879 61.943 61.300 -0.394 0.000 1.393 167 I CB -0.409 37.319 38.000 -0.454 0.000 1.078 167 I HN 0.481 nan 8.210 nan 0.000 0.417 168 c N 1.082 119.457 118.600 -0.375 0.000 2.422 168 c HA -0.067 4.505 4.570 0.003 0.000 0.279 168 c C 2.194 176.269 174.090 -0.026 0.000 1.305 168 c CA 1.053 57.288 56.329 -0.157 0.000 1.757 168 c CB -1.151 41.353 42.510 -0.010 0.000 1.962 168 c HN 0.555 nan 8.230 nan 0.000 0.499 169 S N 0.452 115.997 115.700 -0.259 0.000 3.729 169 S HA 0.252 4.724 4.470 0.003 0.000 0.235 169 S C 0.503 175.033 174.600 -0.117 0.000 1.367 169 S CA 0.365 58.426 58.200 -0.232 0.000 0.907 169 S CB 0.066 62.865 63.200 -0.668 0.000 1.471 169 S HN 0.675 nan 8.310 nan 0.000 0.476 170 S N 1.764 117.502 115.700 0.063 0.000 2.677 170 S HA 0.234 4.706 4.470 0.003 0.000 0.246 170 S C 0.664 175.287 174.600 0.040 0.000 1.005 170 S CA -0.719 57.511 58.200 0.050 0.000 1.062 170 S CB -1.133 62.083 63.200 0.026 0.000 0.778 170 S HN 0.633 nan 8.310 nan 0.000 0.461 171 Y N 0.653 120.900 120.300 -0.088 0.000 1.331 171 Y HA -0.379 4.173 4.550 0.003 0.000 0.084 171 Y C 1.406 177.200 175.900 -0.177 0.000 0.595 171 Y CA 2.299 60.323 58.100 -0.127 0.000 0.253 171 Y CB -1.078 37.379 38.460 -0.005 0.000 0.528 171 Y HN 0.511 nan 8.280 nan 0.000 0.819 172 W N 0.278 121.689 121.300 0.185 0.000 3.177 172 W HA 0.380 5.042 4.660 0.004 0.000 0.309 172 W C 1.483 178.048 176.519 0.076 0.000 1.224 172 W CA 0.802 58.220 57.345 0.120 0.000 1.718 172 W CB 0.002 29.549 29.460 0.145 0.000 1.078 172 W HN 0.841 nan 8.180 nan 0.000 0.618 173 G N 1.380 110.320 108.800 0.234 0.000 2.582 173 G HA2 -0.468 3.494 3.960 0.003 0.000 0.288 173 G HA3 -0.468 3.494 3.960 0.003 0.000 0.288 173 G C 1.211 176.193 174.900 0.136 0.000 1.247 173 G CA 1.233 46.415 45.100 0.136 0.000 0.972 173 G HN 0.441 nan 8.290 nan 0.000 0.557 174 S N -1.428 114.340 115.700 0.115 0.000 2.469 174 S HA -0.052 4.420 4.470 0.003 0.000 0.238 174 S C 2.115 176.792 174.600 0.128 0.000 0.998 174 S CA 2.392 60.657 58.200 0.107 0.000 0.957 174 S CB -0.472 62.775 63.200 0.078 0.000 0.764 174 S HN 1.012 nan 8.310 nan 0.000 0.514 175 T N 1.672 116.331 114.554 0.174 0.000 2.867 175 T HA 0.108 4.459 4.350 0.003 0.000 0.268 175 T C 0.662 175.453 174.700 0.150 0.000 1.057 175 T CA 0.738 62.933 62.100 0.157 0.000 1.136 175 T CB -0.232 68.796 68.868 0.265 0.000 0.874 175 T HN 0.269 nan 8.240 nan 0.000 0.466 176 V N 2.896 122.916 119.914 0.176 0.000 2.498 176 V HA 0.266 4.388 4.120 0.003 0.000 0.279 176 V C 0.167 176.396 176.094 0.224 0.000 1.048 176 V CA -0.425 61.957 62.300 0.137 0.000 0.967 176 V CB 1.224 33.090 31.823 0.073 0.000 0.988 176 V HN 0.172 nan 8.190 nan 0.000 0.473 177 K N 3.110 123.629 120.400 0.197 0.000 2.238 177 K HA 0.353 4.674 4.320 0.003 0.000 0.239 177 K C 0.690 177.364 176.600 0.122 0.000 0.987 177 K CA -0.898 55.495 56.287 0.177 0.000 0.857 177 K CB 0.959 33.480 32.500 0.035 0.000 1.154 177 K HN 0.447 nan 8.250 nan 0.000 0.439 178 N N 0.428 119.045 118.700 -0.138 0.000 2.520 178 N HA -0.126 4.616 4.740 0.003 0.000 0.185 178 N C 0.787 176.222 175.510 -0.125 0.000 1.068 178 N CA 0.938 53.818 53.050 -0.284 0.000 0.911 178 N CB 0.123 38.306 38.487 -0.506 0.000 0.961 178 N HN 0.521 nan 8.380 nan 0.000 0.446 179 S N -1.287 114.358 115.700 -0.092 0.000 2.701 179 S HA 0.212 4.684 4.470 0.003 0.000 0.220 179 S C 0.444 175.058 174.600 0.023 0.000 0.954 179 S CA -0.249 57.912 58.200 -0.065 0.000 0.936 179 S CB -0.261 62.857 63.200 -0.137 0.000 0.777 179 S HN 0.138 nan 8.310 nan 0.000 0.518 180 M N 0.953 120.570 119.600 0.028 0.000 2.662 180 M HA 0.554 5.035 4.480 0.003 0.000 0.310 180 M C -1.303 175.032 176.300 0.058 0.000 1.204 180 M CA -0.830 54.494 55.300 0.041 0.000 0.891 180 M CB 2.479 35.081 32.600 0.003 0.000 1.732 180 M HN -0.129 nan 8.290 nan 0.000 0.467 181 V N 0.763 120.723 119.914 0.077 0.000 2.495 181 V HA 0.415 4.537 4.120 0.003 0.000 0.298 181 V C -0.759 175.414 176.094 0.132 0.000 1.031 181 V CA -0.803 61.546 62.300 0.081 0.000 0.871 181 V CB 1.636 33.479 31.823 0.033 0.000 0.988 181 V HN 0.952 nan 8.190 nan 0.000 0.432 182 c N 3.825 122.477 118.600 0.086 0.000 2.366 182 c HA 0.949 5.521 4.570 0.003 0.000 0.345 182 c C 0.534 174.701 174.090 0.129 0.000 1.209 182 c CA -0.460 55.938 56.329 0.115 0.000 2.050 182 c CB 0.590 43.157 42.510 0.094 0.000 2.359 182 c HN 1.055 nan 8.230 nan 0.000 0.527 183 A N 2.122 125.072 122.820 0.217 0.000 2.520 183 A HA 0.889 5.211 4.320 0.003 0.000 0.298 183 A C 0.104 177.766 177.584 0.130 0.000 1.051 183 A CA 0.491 52.593 52.037 0.109 0.000 0.690 183 A CB 0.895 19.878 19.000 -0.029 0.000 1.281 183 A HN 2.383 nan 8.150 nan 0.000 0.402 184 G N 1.075 109.904 108.800 0.047 0.000 2.603 184 G HA2 0.403 4.365 3.960 0.003 0.000 0.245 184 G HA3 0.403 4.365 3.960 0.003 0.000 0.245 184 G C 1.475 176.433 174.900 0.098 0.000 1.195 184 G CA 1.476 46.607 45.100 0.051 0.000 0.953 184 G HN 2.849 nan 8.290 nan 0.000 0.566 185 G N -0.079 108.782 108.800 0.102 0.000 2.143 185 G HA2 -0.055 3.907 3.960 0.003 0.000 0.248 185 G HA3 -0.055 3.907 3.960 0.003 0.000 0.248 185 G C 0.825 175.747 174.900 0.036 0.000 0.991 185 G CA 1.527 46.677 45.100 0.084 0.000 0.689 185 G HN 2.250 nan 8.290 nan 0.000 0.522 186 D N -0.012 120.412 120.400 0.039 0.000 2.349 186 D HA 0.337 4.978 4.640 0.003 0.000 0.224 186 D C 1.753 178.059 176.300 0.010 0.000 1.029 186 D CA 0.704 54.720 54.000 0.027 0.000 0.879 186 D CB -0.662 40.163 40.800 0.042 0.000 0.906 186 D HN 1.631 nan 8.370 nan 0.000 0.528 187 G N 0.910 109.713 108.800 0.003 0.000 2.149 187 G HA2 -0.350 3.612 3.960 0.003 0.000 0.235 187 G HA3 -0.350 3.612 3.960 0.003 0.000 0.235 187 G C 0.107 175.014 174.900 0.010 0.000 1.018 187 G CA -0.108 44.989 45.100 -0.005 0.000 0.728 187 G HN 0.470 nan 8.290 nan 0.000 0.508 188 R N -0.200 120.330 120.500 0.049 0.000 2.465 188 R HA 0.222 4.564 4.340 0.003 0.000 0.273 188 R C 0.591 176.925 176.300 0.056 0.000 0.952 188 R CA 1.626 57.760 56.100 0.058 0.000 1.103 188 R CB 0.167 30.508 30.300 0.069 0.000 0.861 188 R HN 0.613 nan 8.270 nan 0.000 0.425 189 S N -0.098 115.638 115.700 0.060 0.000 2.597 189 S HA 0.424 4.896 4.470 0.003 0.000 0.274 189 S C -0.476 174.161 174.600 0.060 0.000 1.132 189 S CA -0.321 57.916 58.200 0.062 0.000 0.835 189 S CB 1.241 64.474 63.200 0.055 0.000 1.092 189 S HN 0.780 nan 8.310 nan 0.000 0.457 190 G N 0.734 109.564 108.800 0.051 0.000 2.636 190 G HA2 0.514 4.476 3.960 0.003 0.000 0.246 190 G HA3 0.514 4.476 3.960 0.003 0.000 0.246 190 G C 0.031 174.953 174.900 0.037 0.000 1.216 190 G CA 0.221 45.340 45.100 0.031 0.000 0.854 190 G HN 1.005 nan 8.290 nan 0.000 0.572 191 c N -1.000 117.632 118.600 0.053 0.000 3.336 191 c HA 0.528 5.100 4.570 0.003 0.000 0.339 191 c C -0.562 173.584 174.090 0.095 0.000 1.468 191 c CA -0.721 55.650 56.329 0.070 0.000 1.287 191 c CB 1.090 43.641 42.510 0.069 0.000 1.682 191 c HN 0.824 nan 8.230 nan 0.000 0.451 192 Q N 0.708 120.570 119.800 0.104 0.000 2.286 192 Q HA 0.416 4.757 4.340 0.003 0.000 0.290 192 Q C 1.016 177.117 176.000 0.168 0.000 1.049 192 Q CA 2.128 58.010 55.803 0.131 0.000 0.923 192 Q CB 0.237 29.046 28.738 0.118 0.000 1.183 192 Q HN 1.493 nan 8.270 nan 0.000 0.383 193 G N 2.376 111.299 108.800 0.204 0.000 2.213 193 G HA2 -0.242 3.720 3.960 0.003 0.000 0.236 193 G HA3 -0.242 3.720 3.960 0.003 0.000 0.236 193 G C 0.494 175.602 174.900 0.346 0.000 0.991 193 G CA 0.187 45.465 45.100 0.297 0.000 0.629 193 G HN 0.641 nan 8.290 nan 0.000 0.517 194 D N 0.903 121.435 120.400 0.219 0.000 2.305 194 D HA 0.157 4.799 4.640 0.003 0.000 0.206 194 D C 1.488 177.863 176.300 0.125 0.000 0.974 194 D CA 0.786 54.889 54.000 0.172 0.000 0.871 194 D CB -0.014 40.847 40.800 0.100 0.000 0.947 194 D HN 0.367 nan 8.370 nan 0.000 0.516 195 S N -0.528 115.240 115.700 0.113 0.000 2.561 195 S HA 0.247 4.719 4.470 0.003 0.000 0.294 195 S C 1.577 176.163 174.600 -0.023 0.000 1.294 195 S CA 0.920 59.156 58.200 0.061 0.000 1.055 195 S CB 0.817 64.108 63.200 0.152 0.000 0.819 195 S HN 0.491 nan 8.310 nan 0.000 0.503 196 G N 2.008 110.763 108.800 -0.074 0.000 2.284 196 G HA2 -0.205 3.757 3.960 0.003 0.000 0.247 196 G HA3 -0.205 3.757 3.960 0.003 0.000 0.247 196 G C 0.454 175.351 174.900 -0.005 0.000 1.012 196 G CA 0.127 45.177 45.100 -0.084 0.000 0.618 196 G HN 1.131 nan 8.290 nan 0.000 0.521 197 G N 0.817 109.641 108.800 0.040 0.000 2.563 197 G HA2 0.660 4.622 3.960 0.003 0.000 0.283 197 G HA3 0.660 4.622 3.960 0.003 0.000 0.283 197 G C -2.150 172.749 174.900 -0.002 0.000 1.309 197 G CA -0.336 44.789 45.100 0.041 0.000 1.022 197 G HN 0.374 nan 8.290 nan 0.000 0.501 198 P HA 0.305 nan 4.420 nan 0.000 0.281 198 P C -1.098 175.975 177.300 -0.379 0.000 1.249 198 P CA -0.543 62.362 63.100 -0.325 0.000 0.810 198 P CB 1.960 33.242 31.700 -0.696 0.000 1.008 199 L N 3.771 124.739 121.223 -0.425 0.000 2.298 199 L HA 0.365 4.707 4.340 0.003 0.000 0.284 199 L C -0.305 176.339 176.870 -0.377 0.000 1.013 199 L CA -0.373 54.143 54.840 -0.539 0.000 0.824 199 L CB 0.125 41.581 42.059 -1.005 0.000 1.221 199 L HN 0.347 nan 8.230 nan 0.000 0.418 200 H N 4.464 123.440 119.070 -0.156 0.000 2.552 200 H HA 0.406 4.964 4.556 0.003 0.000 0.311 200 H C -0.845 174.630 175.328 0.246 0.000 1.071 200 H CA -0.534 55.553 56.048 0.064 0.000 1.307 200 H CB 1.189 30.896 29.762 -0.092 0.000 1.416 200 H HN 0.583 nan 8.280 nan 0.000 0.464 201 c N 4.078 122.911 118.600 0.388 0.000 2.455 201 c HA 0.226 4.798 4.570 0.003 0.000 0.320 201 c C 0.241 174.376 174.090 0.075 0.000 1.226 201 c CA -0.913 55.499 56.329 0.138 0.000 1.569 201 c CB 1.270 43.605 42.510 -0.292 0.000 2.200 201 c HN 0.625 nan 8.230 nan 0.000 0.491 202 L N 4.385 125.518 121.223 -0.149 0.000 2.261 202 L HA 0.701 5.042 4.340 0.003 0.000 0.289 202 L C -0.568 176.180 176.870 -0.203 0.000 1.059 202 L CA 0.500 55.076 54.840 -0.441 0.000 0.816 202 L CB 0.484 42.190 42.059 -0.589 0.000 1.191 202 L HN 0.569 nan 8.230 nan 0.000 0.431 203 V N 5.125 124.961 119.914 -0.131 0.000 2.623 203 V HA 0.420 4.542 4.120 0.003 0.000 0.304 203 V C -0.044 176.027 176.094 -0.039 0.000 1.054 203 V CA -1.043 61.221 62.300 -0.060 0.000 0.882 203 V CB 1.690 33.511 31.823 -0.002 0.000 1.002 203 V HN 0.769 nan 8.190 nan 0.000 0.424 204 N N 3.528 122.207 118.700 -0.035 0.000 2.716 204 N HA -0.230 4.512 4.740 0.003 0.000 0.250 204 N C 1.228 176.720 175.510 -0.029 0.000 1.033 204 N CA 1.602 54.639 53.050 -0.022 0.000 0.727 204 N CB -0.920 37.564 38.487 -0.004 0.000 0.950 204 N HN 1.659 nan 8.380 nan 0.000 0.541 205 G N -1.753 107.014 108.800 -0.056 0.000 2.179 205 G HA2 -0.322 3.640 3.960 0.003 0.000 0.260 205 G HA3 -0.322 3.640 3.960 0.003 0.000 0.260 205 G C -0.192 174.669 174.900 -0.066 0.000 0.977 205 G CA 0.620 45.684 45.100 -0.060 0.000 0.641 205 G HN 0.456 nan 8.290 nan 0.000 0.533 206 Q N -0.701 119.062 119.800 -0.063 0.000 2.353 206 Q HA 0.568 4.910 4.340 0.003 0.000 0.268 206 Q C -0.921 175.064 176.000 -0.025 0.000 1.045 206 Q CA -0.794 55.005 55.803 -0.006 0.000 0.811 206 Q CB 1.574 30.339 28.738 0.046 0.000 1.305 206 Q HN 0.293 nan 8.270 nan 0.000 0.447 207 Y N 0.445 120.829 120.300 0.140 0.000 2.319 207 Y HA 0.473 5.025 4.550 0.003 0.000 0.328 207 Y C 0.399 176.434 175.900 0.225 0.000 1.133 207 Y CA 0.026 58.259 58.100 0.222 0.000 1.265 207 Y CB 1.272 39.916 38.460 0.307 0.000 1.218 207 Y HN 0.615 nan 8.280 nan 0.000 0.508 208 A N 2.046 125.116 122.820 0.417 0.000 2.469 208 A HA 0.727 5.048 4.320 0.003 0.000 0.299 208 A C -1.481 176.307 177.584 0.341 0.000 1.098 208 A CA -0.820 51.405 52.037 0.313 0.000 0.737 208 A CB 1.051 20.163 19.000 0.186 0.000 1.312 208 A HN 0.450 nan 8.150 nan 0.000 0.414 209 V N 3.080 123.092 119.914 0.164 0.000 2.356 209 V HA 0.155 4.277 4.120 0.003 0.000 0.258 209 V C 0.826 176.912 176.094 -0.013 0.000 1.065 209 V CA 0.070 62.398 62.300 0.047 0.000 0.935 209 V CB -0.477 31.339 31.823 -0.011 0.000 1.061 209 V HN 0.995 nan 8.190 nan 0.000 0.484 210 H N 3.098 122.127 119.070 -0.069 0.000 2.562 210 H HA 0.238 4.796 4.556 0.003 0.000 0.267 210 H C 1.116 176.386 175.328 -0.096 0.000 0.959 210 H CA 0.687 56.694 56.048 -0.068 0.000 1.204 210 H CB 1.293 31.005 29.762 -0.083 0.000 1.430 210 H HN 0.681 nan 8.280 nan 0.000 0.545 211 G N 0.481 109.243 108.800 -0.064 0.000 2.563 211 G HA2 0.451 4.413 3.960 0.003 0.000 0.302 211 G HA3 0.451 4.413 3.960 0.003 0.000 0.302 211 G C -1.312 173.606 174.900 0.031 0.000 1.301 211 G CA -0.346 44.724 45.100 -0.051 0.000 0.965 211 G HN -0.019 nan 8.290 nan 0.000 0.480 212 V N 1.298 121.289 119.914 0.127 0.000 2.378 212 V HA 0.341 4.463 4.120 0.003 0.000 0.288 212 V C 0.432 176.616 176.094 0.150 0.000 1.016 212 V CA -0.679 61.676 62.300 0.090 0.000 0.840 212 V CB 1.328 33.136 31.823 -0.025 0.000 0.994 212 V HN 0.812 nan 8.190 nan 0.000 0.431 213 T N 3.471 118.122 114.554 0.161 0.000 2.871 213 T HA 0.079 4.431 4.350 0.003 0.000 0.296 213 T C 1.024 175.657 174.700 -0.113 0.000 0.998 213 T CA 0.822 62.852 62.100 -0.116 0.000 1.162 213 T CB 1.057 69.886 68.868 -0.066 0.000 0.947 213 T HN 0.831 nan 8.240 nan 0.000 0.536 214 S N 2.298 117.864 115.700 -0.225 0.000 2.891 214 S HA 0.451 4.922 4.470 0.003 0.000 0.247 214 S C -0.211 174.473 174.600 0.140 0.000 1.063 214 S CA -0.392 57.836 58.200 0.047 0.000 0.857 214 S CB 0.227 63.461 63.200 0.056 0.000 0.800 214 S HN 0.680 nan 8.310 nan 0.000 0.540 215 F N 0.234 120.054 119.950 -0.217 0.000 2.693 215 F HA 0.723 5.252 4.527 0.003 0.000 0.309 215 F C -0.144 175.566 175.800 -0.151 0.000 1.129 215 F CA -0.656 57.236 58.000 -0.179 0.000 0.948 215 F CB 1.144 40.031 39.000 -0.189 0.000 1.315 215 F HN 0.036 nan 8.300 nan 0.000 0.447 216 V N -0.119 119.932 119.914 0.229 0.000 5.259 216 V HA 0.581 4.703 4.120 0.003 0.000 0.136 216 V C 1.007 177.428 176.094 0.544 0.000 0.888 216 V CA -0.239 62.251 62.300 0.316 0.000 1.412 216 V CB 0.343 32.263 31.823 0.162 0.000 2.358 216 V HN 0.847 nan 8.190 nan 0.000 0.398 217 R N -0.684 119.899 120.500 0.138 0.000 2.279 217 R HA 0.407 4.749 4.340 0.003 0.000 0.195 217 R C 1.863 178.187 176.300 0.041 0.000 0.905 217 R CA 0.531 56.677 56.100 0.076 0.000 1.044 217 R CB 0.252 30.582 30.300 0.050 0.000 1.056 217 R HN 0.525 nan 8.270 nan 0.000 0.535 218 L N -0.053 121.180 121.223 0.017 0.000 2.156 218 L HA 0.164 4.506 4.340 0.003 0.000 0.208 218 L C 0.580 177.453 176.870 0.005 0.000 1.095 218 L CA 1.442 56.279 54.840 -0.005 0.000 0.770 218 L CB 0.251 42.286 42.059 -0.040 0.000 0.914 218 L HN 0.191 nan 8.230 nan 0.000 0.439 219 G N -4.072 104.740 108.800 0.020 0.000 2.316 219 G HA2 0.062 4.024 3.960 0.003 0.000 0.296 219 G HA3 0.062 4.024 3.960 0.003 0.000 0.296 219 G C -0.555 174.372 174.900 0.046 0.000 1.399 219 G CA -0.160 44.957 45.100 0.029 0.000 0.833 219 G HN -0.143 nan 8.290 nan 0.000 0.565 220 c N 0.288 118.917 118.600 0.049 0.000 2.507 220 c HA 0.519 5.091 4.570 0.003 0.000 0.301 220 c C 0.612 174.731 174.090 0.050 0.000 1.351 220 c CA 0.351 56.716 56.329 0.060 0.000 1.650 220 c CB -2.471 40.073 42.510 0.056 0.000 1.676 220 c HN 0.977 nan 8.230 nan 0.000 0.594 221 V N -0.490 119.415 119.914 -0.014 0.000 2.323 221 V HA -0.028 4.093 4.120 0.003 0.000 0.272 221 V C -0.028 176.014 176.094 -0.088 0.000 1.806 221 V CA -0.565 61.700 62.300 -0.059 0.000 0.734 221 V CB -0.556 31.214 31.823 -0.089 0.000 1.276 221 V HN 0.318 nan 8.190 nan 0.000 0.470 222 T N 6.227 120.722 114.554 -0.099 0.000 2.902 222 T HA 0.372 4.724 4.350 0.003 0.000 0.301 222 T C 0.981 175.540 174.700 -0.236 0.000 1.012 222 T CA 0.731 62.756 62.100 -0.126 0.000 1.151 222 T CB 0.222 69.026 68.868 -0.107 0.000 0.946 222 T HN 0.863 nan 8.240 nan 0.000 0.542 223 R N 0.274 120.595 120.500 -0.297 0.000 3.951 223 R HA -0.126 4.215 4.340 0.003 0.000 0.352 223 R C -0.403 175.609 176.300 -0.480 0.000 1.178 223 R CA 0.710 56.442 56.100 -0.614 0.000 0.949 223 R CB -0.867 28.881 30.300 -0.919 0.000 1.452 223 R HN 0.433 nan 8.270 nan 0.000 0.540 224 K N 0.585 120.817 120.400 -0.279 0.000 2.800 224 K HA 0.256 4.578 4.320 0.003 0.000 0.185 224 K C -2.412 174.298 176.600 0.183 0.000 1.082 224 K CA -1.642 54.459 56.287 -0.310 0.000 0.978 224 K CB 1.447 33.658 32.500 -0.482 0.000 1.364 224 K HN 0.063 nan 8.250 nan 0.000 0.592 225 P HA -0.040 nan 4.420 nan 0.000 0.268 225 P C -0.112 177.388 177.300 0.334 0.000 1.208 225 P CA 0.099 63.398 63.100 0.332 0.000 0.777 225 P CB 0.376 32.270 31.700 0.325 0.000 0.875 226 T N 1.036 115.669 114.554 0.132 0.000 2.940 226 T HA 0.192 4.544 4.350 0.003 0.000 0.309 226 T C 0.303 174.777 174.700 -0.377 0.000 1.056 226 T CA -0.032 61.985 62.100 -0.139 0.000 1.137 226 T CB 0.034 68.790 68.868 -0.188 0.000 0.976 226 T HN 0.116 nan 8.240 nan 0.000 0.547 227 V N 4.030 123.434 119.914 -0.850 0.000 2.459 227 V HA 0.594 4.716 4.120 0.003 0.000 0.295 227 V C -0.609 174.896 176.094 -0.982 0.000 1.029 227 V CA -0.818 60.901 62.300 -0.969 0.000 0.874 227 V CB 1.009 31.771 31.823 -1.767 0.000 0.985 227 V HN 0.754 nan 8.190 nan 0.000 0.438 228 F N 0.575 120.323 119.950 -0.337 0.000 2.546 228 F HA 0.503 5.031 4.527 0.003 0.000 0.320 228 F C 0.787 176.502 175.800 -0.141 0.000 1.076 228 F CA -0.815 57.069 58.000 -0.193 0.000 0.928 228 F CB 1.868 40.789 39.000 -0.132 0.000 1.189 228 F HN 0.329 nan 8.300 nan 0.000 0.465 229 T N 1.785 116.375 114.554 0.060 0.000 2.888 229 T HA 0.083 4.434 4.350 0.003 0.000 0.301 229 T C 0.210 174.962 174.700 0.086 0.000 1.001 229 T CA -0.277 61.835 62.100 0.019 0.000 1.147 229 T CB 0.231 69.021 68.868 -0.129 0.000 0.931 229 T HN 0.460 nan 8.240 nan 0.000 0.541 230 R N 3.591 124.171 120.500 0.133 0.000 2.248 230 R HA 0.210 4.552 4.340 0.003 0.000 0.337 230 R C 1.034 177.450 176.300 0.194 0.000 1.085 230 R CA -0.288 55.892 56.100 0.132 0.000 0.934 230 R CB -0.112 30.244 30.300 0.094 0.000 1.034 230 R HN 0.531 nan 8.270 nan 0.000 0.465 231 V N 2.974 122.959 119.914 0.118 0.000 2.380 231 V HA -0.301 3.821 4.120 0.003 0.000 0.251 231 V C 2.157 178.329 176.094 0.131 0.000 1.063 231 V CA 2.369 64.744 62.300 0.125 0.000 1.055 231 V CB -0.443 31.393 31.823 0.022 0.000 0.657 231 V HN 0.934 nan 8.190 nan 0.000 0.455 232 S N 0.629 116.352 115.700 0.038 0.000 2.507 232 S HA 0.009 4.481 4.470 0.003 0.000 0.235 232 S C 1.788 176.386 174.600 -0.003 0.000 0.988 232 S CA 0.981 59.181 58.200 -0.000 0.000 0.944 232 S CB -0.281 62.897 63.200 -0.036 0.000 0.762 232 S HN 0.583 nan 8.310 nan 0.000 0.526 233 A N -0.203 122.611 122.820 -0.011 0.000 2.169 233 A HA 0.343 4.665 4.320 0.003 0.000 0.212 233 A C 1.018 178.369 177.584 -0.388 0.000 1.153 233 A CA 0.222 52.127 52.037 -0.221 0.000 0.756 233 A CB -0.418 18.370 19.000 -0.354 0.000 0.813 233 A HN 0.650 nan 8.150 nan 0.000 0.471 234 Y N -1.193 119.147 120.300 0.066 0.000 2.641 234 Y HA 0.255 4.808 4.550 0.004 0.000 0.248 234 Y C 1.494 177.510 175.900 0.193 0.000 1.170 234 Y CA -0.845 57.355 58.100 0.167 0.000 1.201 234 Y CB 0.393 38.957 38.460 0.175 0.000 1.232 234 Y HN 0.123 nan 8.280 nan 0.000 0.537 235 I N -0.590 120.084 120.570 0.173 0.000 2.163 235 I HA -0.281 3.891 4.170 0.003 0.000 0.243 235 I C 2.110 178.276 176.117 0.082 0.000 1.085 235 I CA 1.402 62.763 61.300 0.102 0.000 1.347 235 I CB -1.179 36.843 38.000 0.038 0.000 1.044 235 I HN 0.129 nan 8.210 nan 0.000 0.408 236 S N -0.237 115.516 115.700 0.088 0.000 2.368 236 S HA -0.225 4.247 4.470 0.003 0.000 0.225 236 S C 1.686 176.336 174.600 0.084 0.000 1.030 236 S CA 1.264 59.501 58.200 0.062 0.000 0.999 236 S CB -0.473 62.764 63.200 0.062 0.000 0.844 236 S HN 0.594 nan 8.310 nan 0.000 0.459 237 W N 2.384 123.705 121.300 0.034 0.000 2.333 237 W HA -0.125 4.535 4.660 0.001 0.000 0.316 237 W C 1.712 178.219 176.519 -0.019 0.000 1.215 237 W CA 1.211 58.582 57.345 0.043 0.000 1.278 237 W CB -0.638 28.948 29.460 0.209 0.000 1.154 237 W HN 0.194 nan 8.180 nan 0.000 0.486 238 I N 0.849 121.395 120.570 -0.040 0.000 2.163 238 I HA -0.411 3.761 4.170 0.003 0.000 0.243 238 I C 2.134 177.997 176.117 -0.423 0.000 1.085 238 I CA 2.231 63.334 61.300 -0.328 0.000 1.347 238 I CB -0.936 37.039 38.000 -0.042 0.000 1.044 238 I HN 0.140 nan 8.210 nan 0.000 0.408 239 N N 0.578 119.133 118.700 -0.241 0.000 2.166 239 N HA -0.172 4.570 4.740 0.003 0.000 0.186 239 N C 1.536 176.879 175.510 -0.277 0.000 1.019 239 N CA 1.327 54.237 53.050 -0.233 0.000 0.856 239 N CB -0.234 38.176 38.487 -0.128 0.000 0.993 239 N HN 0.430 nan 8.380 nan 0.000 0.426 240 N N 0.177 118.710 118.700 -0.279 0.000 2.142 240 N HA -0.095 4.647 4.740 0.003 0.000 0.186 240 N C 1.664 176.952 175.510 -0.370 0.000 1.023 240 N CA 0.640 53.529 53.050 -0.268 0.000 0.852 240 N CB 0.113 38.473 38.487 -0.211 0.000 0.998 240 N HN -0.019 nan 8.380 nan 0.000 0.424 241 V N 1.613 121.169 119.914 -0.597 0.000 2.295 241 V HA -0.198 3.924 4.120 0.003 0.000 0.246 241 V C 2.083 177.829 176.094 -0.581 0.000 1.049 241 V CA 1.441 63.362 62.300 -0.632 0.000 1.024 241 V CB -0.407 30.836 31.823 -0.966 0.000 0.648 241 V HN 0.300 nan 8.190 nan 0.000 0.447 242 I N 0.438 120.562 120.570 -0.744 0.000 2.286 242 I HA -0.216 3.956 4.170 0.003 0.000 0.248 242 I C 2.597 178.529 176.117 -0.308 0.000 1.115 242 I CA 1.422 62.252 61.300 -0.783 0.000 1.392 242 I CB -0.529 36.963 38.000 -0.847 0.000 1.065 242 I HN 0.289 nan 8.210 nan 0.000 0.418 243 A N 0.457 123.128 122.820 -0.248 0.000 2.015 243 A HA -0.165 4.157 4.320 0.003 0.000 0.219 243 A C 2.331 179.868 177.584 -0.078 0.000 1.163 243 A CA 1.884 53.845 52.037 -0.127 0.000 0.646 243 A CB -0.543 18.387 19.000 -0.117 0.000 0.806 243 A HN 0.521 nan 8.150 nan 0.000 0.448 244 S N -1.102 114.540 115.700 -0.098 0.000 2.575 244 S HA 0.179 4.651 4.470 0.003 0.000 0.215 244 S C 0.513 175.120 174.600 0.011 0.000 0.966 244 S CA -0.468 57.703 58.200 -0.047 0.000 0.911 244 S CB -0.075 63.083 63.200 -0.070 0.000 0.780 244 S HN 0.492 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.739 118.700 0.065 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.169 53.050 0.197 0.000 0.885 245 N CB 0.000 38.711 38.487 0.374 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667