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 3lc3_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVTGVKIT DATA SEQUENCE VVAGEHNIEE TEHTEQKRNV IRIIPHHNYA INKYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD KEYIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT IYNNMFcAFH EGRDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 0.000 176.036 176.094 -0.097 0.000 1.182 16 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 16 V CB 0.000 31.774 31.823 -0.081 0.000 1.184 17 V N 3.247 123.129 119.914 -0.052 0.000 2.465 17 V HA 0.682 4.791 4.120 -0.017 0.000 0.279 17 V C 1.320 177.390 176.094 -0.040 0.000 1.045 17 V CA 0.874 63.139 62.300 -0.058 0.000 0.938 17 V CB 1.034 32.872 31.823 0.024 0.000 0.986 17 V HN 1.653 nan 8.190 nan 0.000 0.467 18 G N 3.555 112.321 108.800 -0.056 0.000 2.221 18 G HA2 -0.145 3.805 3.960 -0.017 0.000 0.265 18 G HA3 -0.145 3.805 3.960 -0.017 0.000 0.265 18 G C 0.472 175.317 174.900 -0.091 0.000 1.041 18 G CA 0.258 45.326 45.100 -0.052 0.000 0.807 18 G HN 1.293 nan 8.290 nan 0.000 0.502 19 G N -1.186 107.542 108.800 -0.119 0.000 2.641 19 G HA2 0.736 4.685 3.960 -0.017 0.000 0.239 19 G HA3 0.736 4.685 3.960 -0.017 0.000 0.239 19 G C -0.243 174.529 174.900 -0.214 0.000 1.402 19 G CA -0.154 44.836 45.100 -0.184 0.000 1.046 19 G HN 0.484 nan 8.290 nan 0.000 0.565 20 E N -0.723 119.279 120.200 -0.329 0.000 2.408 20 E HA 0.254 4.594 4.350 -0.017 0.000 0.275 20 E C -1.624 174.908 176.600 -0.114 0.000 0.935 20 E CA -0.858 55.405 56.400 -0.228 0.000 0.775 20 E CB 1.983 31.519 29.700 -0.274 0.000 1.277 20 E HN 0.269 nan 8.360 nan 0.000 0.455 21 D N 1.456 121.868 120.400 0.021 0.000 2.450 21 D HA 0.185 4.815 4.640 -0.017 0.000 0.247 21 D C -0.186 176.304 176.300 0.316 0.000 1.162 21 D CA 0.217 54.283 54.000 0.110 0.000 0.879 21 D CB 0.777 41.641 40.800 0.108 0.000 1.163 21 D HN 0.475 nan 8.370 nan 0.000 0.472 22 A N 3.459 126.502 122.820 0.371 0.000 2.406 22 A HA 0.133 4.442 4.320 -0.017 0.000 0.243 22 A C 0.573 178.369 177.584 0.354 0.000 1.082 22 A CA -0.112 52.178 52.037 0.422 0.000 0.786 22 A CB 0.345 19.586 19.000 0.401 0.000 1.029 22 A HN 0.472 nan 8.150 nan 0.000 0.495 23 K N 1.223 121.717 120.400 0.156 0.000 2.118 23 K HA 0.388 4.698 4.320 -0.017 0.000 0.264 23 K C -2.619 173.905 176.600 -0.126 0.000 1.000 23 K CA -1.580 54.720 56.287 0.021 0.000 0.929 23 K CB 0.326 32.784 32.500 -0.071 0.000 1.021 23 K HN 0.380 nan 8.250 nan 0.000 0.463 24 P HA -0.086 nan 4.420 nan 0.000 0.262 24 P C 0.421 177.651 177.300 -0.116 0.000 1.182 24 P CA 1.014 63.934 63.100 -0.300 0.000 0.761 24 P CB 0.402 31.971 31.700 -0.218 0.000 0.795 25 G N 2.367 111.135 108.800 -0.054 0.000 2.168 25 G HA2 -0.355 3.594 3.960 -0.017 0.000 0.263 25 G HA3 -0.355 3.594 3.960 -0.017 0.000 0.263 25 G C 1.046 175.704 174.900 -0.403 0.000 0.977 25 G CA 0.514 45.456 45.100 -0.264 0.000 0.659 25 G HN 0.578 nan 8.290 nan 0.000 0.533 26 Q N -1.107 118.439 119.800 -0.425 0.000 2.123 26 Q HA 0.180 4.510 4.340 -0.017 0.000 0.199 26 Q C 0.368 175.600 176.000 -1.281 0.000 0.966 26 Q CA 0.883 56.219 55.803 -0.778 0.000 0.845 26 Q CB 0.041 28.303 28.738 -0.794 0.000 0.907 26 Q HN 0.595 nan 8.270 nan 0.000 0.439 27 F N 0.539 120.113 119.950 -0.628 0.000 2.449 27 F HA 0.324 4.840 4.527 -0.018 0.000 0.329 27 F C -1.885 173.274 175.800 -1.068 0.000 1.245 27 F CA -1.951 55.382 58.000 -1.112 0.000 1.193 27 F CB 1.564 40.159 39.000 -0.676 0.000 1.425 27 F HN 0.066 nan 8.300 nan 0.000 0.544 28 P HA -0.059 nan 4.420 nan 0.000 0.245 28 P C 0.672 177.867 177.300 -0.175 0.000 1.212 28 P CA 0.611 63.475 63.100 -0.394 0.000 0.774 28 P CB -0.201 31.330 31.700 -0.282 0.000 0.999 29 W N -0.645 120.715 121.300 0.101 0.000 3.197 29 W HA 0.369 5.018 4.660 -0.017 0.000 0.274 29 W C 0.641 177.241 176.519 0.134 0.000 1.297 29 W CA -0.478 56.928 57.345 0.102 0.000 1.662 29 W CB -1.290 28.219 29.460 0.083 0.000 1.106 29 W HN -0.140 nan 8.180 nan 0.000 0.663 30 Q N 2.932 122.771 119.800 0.064 0.000 2.314 30 Q HA 0.368 4.697 4.340 -0.017 0.000 0.258 30 Q C -0.215 175.927 176.000 0.237 0.000 0.954 30 Q CA -0.293 55.615 55.803 0.175 0.000 0.890 30 Q CB 1.269 30.031 28.738 0.039 0.000 1.210 30 Q HN 0.229 nan 8.270 nan 0.000 0.410 31 V N 1.474 121.542 119.914 0.258 0.000 3.074 31 V HA 0.862 4.972 4.120 -0.017 0.000 0.314 31 V C -1.128 175.106 176.094 0.233 0.000 1.117 31 V CA -1.016 61.410 62.300 0.212 0.000 1.014 31 V CB 1.893 33.786 31.823 0.117 0.000 1.057 31 V HN 0.606 nan 8.190 nan 0.000 0.438 32 V N 2.712 122.648 119.914 0.038 0.000 2.715 32 V HA 0.631 4.741 4.120 -0.017 0.000 0.310 32 V C -0.658 175.325 176.094 -0.185 0.000 1.054 32 V CA -0.725 61.505 62.300 -0.116 0.000 0.928 32 V CB 1.782 33.295 31.823 -0.516 0.000 1.007 32 V HN 0.875 nan 8.190 nan 0.000 0.437 33 L N 6.129 127.168 121.223 -0.306 0.000 2.296 33 L HA 0.648 4.978 4.340 -0.017 0.000 0.286 33 L C -0.487 176.146 176.870 -0.396 0.000 1.023 33 L CA -0.606 53.989 54.840 -0.407 0.000 0.812 33 L CB 1.599 43.239 42.059 -0.698 0.000 1.223 33 L HN 0.584 nan 8.230 nan 0.000 0.421 34 N N 1.601 120.271 118.700 -0.050 0.000 2.272 34 N HA 0.765 5.494 4.740 -0.017 0.000 0.305 34 N C 0.010 175.716 175.510 0.326 0.000 1.103 34 N CA -0.246 52.894 53.050 0.151 0.000 0.791 34 N CB 2.724 41.224 38.487 0.022 0.000 1.356 34 N HN 0.814 nan 8.380 nan 0.000 0.486 35 G N 0.525 109.506 108.800 0.301 0.000 3.159 35 G HA2 0.201 4.151 3.960 -0.017 0.000 0.150 35 G HA3 0.201 4.151 3.960 -0.017 0.000 0.150 35 G C -0.653 174.258 174.900 0.018 0.000 1.193 35 G CA -0.331 44.837 45.100 0.114 0.000 1.177 35 G HN 0.363 nan 8.290 nan 0.000 0.635 39 D N 2.280 122.747 120.400 0.112 0.000 2.283 39 D HA 0.674 5.304 4.640 -0.017 0.000 0.248 39 D C 0.763 177.115 176.300 0.088 0.000 1.072 39 D CA 1.053 55.108 54.000 0.091 0.000 0.929 39 D CB 1.609 42.412 40.800 0.005 0.000 1.182 39 D HN 1.393 nan 8.370 nan 0.000 0.433 40 A N 1.765 124.579 122.820 -0.011 0.000 2.560 40 A HA -0.243 4.066 4.320 -0.017 0.000 0.299 40 A C 0.796 178.385 177.584 0.009 0.000 1.484 40 A CA 1.254 53.238 52.037 -0.088 0.000 0.749 40 A CB -2.439 16.497 19.000 -0.107 0.000 1.072 40 A HN 0.583 nan 8.150 nan 0.000 0.426 41 F N -2.797 117.162 119.950 0.015 0.000 2.754 41 F HA 0.551 5.067 4.527 -0.019 0.000 0.297 41 F C 0.722 176.556 175.800 0.057 0.000 1.122 41 F CA -0.125 57.898 58.000 0.038 0.000 1.400 41 F CB -0.039 38.978 39.000 0.028 0.000 1.117 41 F HN 0.394 nan 8.300 nan 0.000 0.587 42 c N 0.095 118.417 118.600 -0.463 0.000 3.292 42 c HA 0.702 5.261 4.570 -0.017 0.000 0.338 42 c C 0.588 174.546 174.090 -0.221 0.000 1.323 42 c CA -0.698 55.461 56.329 -0.283 0.000 1.232 42 c CB 1.117 43.419 42.510 -0.346 0.000 1.517 42 c HN 0.639 nan 8.230 nan 0.000 0.470 43 G N -0.066 108.704 108.800 -0.049 0.000 2.613 43 G HA2 0.843 4.793 3.960 -0.017 0.000 0.303 43 G HA3 0.843 4.793 3.960 -0.017 0.000 0.303 43 G C -0.243 174.675 174.900 0.030 0.000 1.312 43 G CA 0.198 45.328 45.100 0.050 0.000 1.036 43 G HN 1.440 nan 8.290 nan 0.000 0.513 44 G N -1.828 107.032 108.800 0.099 0.000 2.548 44 G HA2 0.556 4.505 3.960 -0.017 0.000 0.301 44 G HA3 0.556 4.505 3.960 -0.017 0.000 0.301 44 G C -1.343 173.665 174.900 0.180 0.000 1.349 44 G CA -0.262 44.907 45.100 0.114 0.000 0.792 44 G HN 0.914 nan 8.290 nan 0.000 0.481 45 S N -0.761 115.056 115.700 0.195 0.000 2.548 45 S HA 0.553 5.013 4.470 -0.017 0.000 0.286 45 S C -0.330 174.402 174.600 0.220 0.000 1.098 45 S CA -0.499 57.854 58.200 0.255 0.000 0.930 45 S CB 1.626 64.979 63.200 0.256 0.000 1.070 45 S HN 0.563 nan 8.310 nan 0.000 0.480 46 I N 2.840 123.561 120.570 0.251 0.000 2.436 46 I HA 0.070 4.230 4.170 -0.017 0.000 0.289 46 I C 1.020 177.245 176.117 0.180 0.000 1.083 46 I CA -0.133 61.290 61.300 0.205 0.000 1.372 46 I CB 0.655 38.778 38.000 0.206 0.000 1.408 46 I HN 0.463 nan 8.210 nan 0.000 0.516 47 V N 5.985 126.002 119.914 0.172 0.000 2.379 47 V HA -0.083 4.027 4.120 -0.017 0.000 0.243 47 V C 0.488 176.661 176.094 0.132 0.000 1.035 47 V CA 1.465 63.848 62.300 0.137 0.000 1.035 47 V CB -0.776 31.129 31.823 0.136 0.000 0.673 47 V HN 1.026 nan 8.190 nan 0.000 0.457 48 N N -1.442 117.363 118.700 0.176 0.000 3.364 48 N HA 0.059 4.789 4.740 -0.017 0.000 0.294 48 N C 0.585 176.184 175.510 0.148 0.000 1.562 48 N CA -0.097 53.044 53.050 0.151 0.000 0.862 48 N CB 0.254 38.832 38.487 0.152 0.000 1.691 48 N HN 0.151 nan 8.380 nan 0.000 0.572 49 E N -0.728 119.540 120.200 0.113 0.000 2.219 49 E HA -0.185 4.155 4.350 -0.017 0.000 0.198 49 E C 0.394 177.019 176.600 0.040 0.000 0.998 49 E CA 1.036 57.481 56.400 0.074 0.000 0.818 49 E CB -0.131 29.603 29.700 0.056 0.000 0.741 49 E HN 0.399 nan 8.360 nan 0.000 0.477 50 K N -0.736 119.696 120.400 0.053 0.000 2.355 50 K HA 0.140 4.450 4.320 -0.017 0.000 0.198 50 K C -0.711 175.672 176.600 -0.361 0.000 1.039 50 K CA 0.111 56.311 56.287 -0.145 0.000 1.075 50 K CB 0.539 32.934 32.500 -0.176 0.000 0.870 50 K HN 0.112 nan 8.250 nan 0.000 0.540 51 W N 0.937 122.243 121.300 0.011 0.000 2.839 51 W HA 0.423 5.073 4.660 -0.017 0.000 0.334 51 W C -0.477 176.057 176.519 0.025 0.000 1.064 51 W CA -0.674 56.674 57.345 0.005 0.000 1.236 51 W CB 1.114 30.564 29.460 -0.016 0.000 1.405 51 W HN -0.290 nan 8.180 nan 0.000 0.478 52 I N 3.589 124.317 120.570 0.264 0.000 2.493 52 I HA 0.425 4.585 4.170 -0.017 0.000 0.298 52 I C -0.486 175.758 176.117 0.211 0.000 0.998 52 I CA -1.214 60.202 61.300 0.193 0.000 1.137 52 I CB 1.330 39.401 38.000 0.119 0.000 1.310 52 I HN 0.125 nan 8.210 nan 0.000 0.445 53 V N 5.687 125.709 119.914 0.179 0.000 2.483 53 V HA 0.743 4.853 4.120 -0.017 0.000 0.295 53 V C -0.105 176.071 176.094 0.138 0.000 1.035 53 V CA 0.241 62.641 62.300 0.167 0.000 0.896 53 V CB 1.885 33.809 31.823 0.168 0.000 0.986 53 V HN 1.025 nan 8.190 nan 0.000 0.447 54 T N 4.313 118.935 114.554 0.113 0.000 2.647 54 T HA 0.742 5.082 4.350 -0.017 0.000 0.295 54 T C -0.765 173.941 174.700 0.010 0.000 1.126 54 T CA 0.100 62.234 62.100 0.057 0.000 1.040 54 T CB 1.553 70.437 68.868 0.027 0.000 1.472 54 T HN 1.225 nan 8.240 nan 0.000 0.500 55 A N 0.542 123.322 122.820 -0.068 0.000 2.331 55 A HA 0.718 5.028 4.320 -0.017 0.000 0.283 55 A C 1.420 178.857 177.584 -0.245 0.000 1.142 55 A CA 0.246 52.193 52.037 -0.150 0.000 0.812 55 A CB 0.324 19.186 19.000 -0.229 0.000 1.074 55 A HN 1.174 nan 8.150 nan 0.000 0.497 56 A N 1.330 123.923 122.820 -0.379 0.000 1.969 56 A HA -0.143 4.167 4.320 -0.017 0.000 0.218 56 A C 1.795 179.080 177.584 -0.499 0.000 1.169 56 A CA 1.708 53.398 52.037 -0.579 0.000 0.635 56 A CB -0.997 17.295 19.000 -1.179 0.000 0.810 56 A HN 1.100 nan 8.150 nan 0.000 0.445 57 H N -1.710 117.123 119.070 -0.395 0.000 2.518 57 H HA -0.101 4.444 4.556 -0.018 0.000 0.289 57 H C 1.704 177.054 175.328 0.037 0.000 1.051 57 H CA 1.436 57.429 56.048 -0.092 0.000 1.280 57 H CB -0.632 29.092 29.762 -0.065 0.000 1.380 57 H HN 0.424 nan 8.280 nan 0.000 0.566 58 c N 1.498 119.944 118.600 -0.255 0.000 2.468 58 c HA 0.108 4.668 4.570 -0.017 0.000 0.277 58 c C 1.227 175.422 174.090 0.174 0.000 1.400 58 c CA 0.417 56.753 56.329 0.011 0.000 1.770 58 c CB -0.513 41.982 42.510 -0.025 0.000 1.905 58 c HN 0.554 nan 8.230 nan 0.000 0.519 59 V N -1.054 118.898 119.914 0.063 0.000 2.462 59 V HA 0.477 4.586 4.120 -0.017 0.000 0.288 59 V C 0.081 176.203 176.094 0.046 0.000 1.020 59 V CA -0.427 61.922 62.300 0.082 0.000 0.857 59 V CB 0.233 32.106 31.823 0.085 0.000 1.013 59 V HN 0.285 nan 8.190 nan 0.000 0.431 60 T N 3.406 117.968 114.554 0.013 0.000 2.690 60 T HA 0.129 4.469 4.350 -0.017 0.000 0.352 60 T C 1.251 175.952 174.700 0.001 0.000 1.025 60 T CA 1.627 63.725 62.100 -0.003 0.000 1.142 60 T CB 0.405 69.255 68.868 -0.032 0.000 1.081 60 T HN 1.832 nan 8.240 nan 0.000 0.503 61 G N 1.581 110.383 108.800 0.003 0.000 3.342 61 G HA2 0.400 4.350 3.960 -0.017 0.000 0.252 61 G HA3 0.400 4.350 3.960 -0.017 0.000 0.252 61 G C 0.201 175.105 174.900 0.007 0.000 1.011 61 G CA -0.049 45.061 45.100 0.017 0.000 0.869 61 G HN 0.820 nan 8.290 nan 0.000 0.514 62 V N 1.287 121.194 119.914 -0.011 0.000 2.599 62 V HA 0.049 4.159 4.120 -0.017 0.000 0.300 62 V C 0.897 176.989 176.094 -0.004 0.000 1.034 62 V CA -0.069 62.224 62.300 -0.011 0.000 1.115 62 V CB 0.757 32.567 31.823 -0.021 0.000 0.934 62 V HN 0.434 nan 8.190 nan 0.000 0.485 63 K N 4.302 124.702 120.400 0.001 0.000 4.581 63 K HA -0.211 4.098 4.320 -0.017 0.000 0.265 63 K C 0.140 176.758 176.600 0.029 0.000 0.691 63 K CA 0.640 56.932 56.287 0.009 0.000 0.578 63 K CB -1.069 31.432 32.500 0.002 0.000 2.166 63 K HN 0.653 nan 8.250 nan 0.000 0.385 64 I N -0.982 119.617 120.570 0.048 0.000 2.529 64 I HA 0.136 4.296 4.170 -0.017 0.000 0.284 64 I C -0.162 175.993 176.117 0.064 0.000 1.082 64 I CA 0.063 61.426 61.300 0.105 0.000 1.406 64 I CB 1.068 39.170 38.000 0.170 0.000 1.405 64 I HN 0.072 nan 8.210 nan 0.000 0.548 65 T N 6.032 120.624 114.554 0.064 0.000 2.863 65 T HA 0.502 4.842 4.350 -0.017 0.000 0.285 65 T C -0.491 174.205 174.700 -0.007 0.000 1.009 65 T CA -0.428 61.682 62.100 0.016 0.000 0.989 65 T CB 1.944 70.813 68.868 0.002 0.000 1.004 65 T HN 0.452 nan 8.240 nan 0.000 0.455 66 V N 3.257 123.157 119.914 -0.024 0.000 2.435 66 V HA 0.513 4.623 4.120 -0.017 0.000 0.290 66 V C -0.391 175.677 176.094 -0.044 0.000 1.030 66 V CA -0.619 61.659 62.300 -0.036 0.000 0.881 66 V CB 1.778 33.590 31.823 -0.018 0.000 0.983 66 V HN 0.694 nan 8.190 nan 0.000 0.445 67 V N 4.442 124.316 119.914 -0.066 0.000 2.378 67 V HA 0.751 4.861 4.120 -0.017 0.000 0.288 67 V C 0.405 176.484 176.094 -0.025 0.000 1.016 67 V CA -0.513 61.747 62.300 -0.067 0.000 0.840 67 V CB 1.345 33.093 31.823 -0.125 0.000 0.994 67 V HN 0.976 nan 8.190 nan 0.000 0.431 68 A N 3.240 126.067 122.820 0.012 0.000 2.264 68 A HA 0.770 5.080 4.320 -0.017 0.000 0.304 68 A C 1.275 178.896 177.584 0.060 0.000 1.100 68 A CA 0.136 52.209 52.037 0.060 0.000 0.839 68 A CB 0.602 19.642 19.000 0.066 0.000 1.121 68 A HN 2.144 nan 8.150 nan 0.000 0.496 69 G N -0.347 108.516 108.800 0.106 0.000 2.179 69 G HA2 -0.184 3.765 3.960 -0.017 0.000 0.257 69 G HA3 -0.184 3.765 3.960 -0.017 0.000 0.257 69 G C 0.037 174.997 174.900 0.099 0.000 1.010 69 G CA 0.848 46.015 45.100 0.112 0.000 0.736 69 G HN 1.088 nan 8.290 nan 0.000 0.513 70 E N -0.665 119.624 120.200 0.149 0.000 2.277 70 E HA 0.666 5.005 4.350 -0.017 0.000 0.274 70 E C 0.952 177.810 176.600 0.430 0.000 1.022 70 E CA -0.589 55.896 56.400 0.142 0.000 0.853 70 E CB 0.615 30.250 29.700 -0.109 0.000 1.086 70 E HN 0.361 nan 8.360 nan 0.000 0.397 71 H N 2.812 122.041 119.070 0.266 0.000 1.985 71 H HA 0.194 4.739 4.556 -0.018 0.000 0.159 71 H C -0.506 175.057 175.328 0.393 0.000 1.010 71 H CA -0.235 56.018 56.048 0.343 0.000 1.075 71 H CB 0.680 30.544 29.762 0.171 0.000 0.963 71 H HN 0.469 nan 8.280 nan 0.000 0.330 72 N N 1.380 120.150 118.700 0.116 0.000 2.446 72 N HA 0.115 4.845 4.740 -0.017 0.000 0.265 72 N C 0.416 175.909 175.510 -0.030 0.000 0.975 72 N CA -0.164 52.903 53.050 0.027 0.000 0.928 72 N CB 1.375 39.884 38.487 0.036 0.000 1.160 72 N HN 0.271 nan 8.380 nan 0.000 0.495 73 I N 2.846 123.357 120.570 -0.099 0.000 2.756 73 I HA -0.137 4.022 4.170 -0.017 0.000 0.262 73 I C 2.005 178.047 176.117 -0.125 0.000 1.225 73 I CA 1.051 62.224 61.300 -0.211 0.000 1.472 73 I CB -0.016 37.786 38.000 -0.330 0.000 1.094 73 I HN 0.744 nan 8.210 nan 0.000 0.454 74 E N -0.090 120.069 120.200 -0.068 0.000 2.481 74 E HA 0.099 4.439 4.350 -0.017 0.000 0.198 74 E C 0.281 176.854 176.600 -0.045 0.000 1.027 74 E CA 0.039 56.410 56.400 -0.049 0.000 0.900 74 E CB 0.332 30.017 29.700 -0.026 0.000 0.993 74 E HN 0.433 nan 8.360 nan 0.000 0.482 75 E N 0.282 120.453 120.200 -0.047 0.000 2.339 75 E HA 0.342 4.682 4.350 -0.017 0.000 0.262 75 E C -1.078 175.467 176.600 -0.092 0.000 0.934 75 E CA -1.006 55.363 56.400 -0.053 0.000 0.802 75 E CB 2.118 31.805 29.700 -0.021 0.000 1.275 75 E HN -0.116 nan 8.360 nan 0.000 0.427 76 T N 1.591 116.060 114.554 -0.140 0.000 2.771 76 T HA 0.195 4.535 4.350 -0.017 0.000 0.281 76 T C 0.042 174.552 174.700 -0.317 0.000 0.982 76 T CA -0.404 61.539 62.100 -0.261 0.000 0.978 76 T CB 0.954 69.608 68.868 -0.357 0.000 0.930 76 T HN 0.370 nan 8.240 nan 0.000 0.447 77 E N 0.686 120.719 120.200 -0.278 0.000 2.489 77 E HA 0.155 4.495 4.350 -0.017 0.000 0.204 77 E C 0.144 176.617 176.600 -0.211 0.000 1.006 77 E CA -0.093 56.183 56.400 -0.206 0.000 0.936 77 E CB -0.010 29.615 29.700 -0.125 0.000 1.002 77 E HN 0.847 nan 8.360 nan 0.000 0.488 78 H N -1.391 117.615 119.070 -0.105 0.000 2.921 78 H HA -0.192 4.354 4.556 -0.017 0.000 0.281 78 H C 0.762 175.987 175.328 -0.173 0.000 1.165 78 H CA 1.178 57.158 56.048 -0.113 0.000 1.151 78 H CB -1.880 27.829 29.762 -0.089 0.000 1.311 78 H HN 0.315 nan 8.280 nan 0.000 0.361 79 T N -3.504 110.945 114.554 -0.174 0.000 3.010 79 T HA 0.187 4.526 4.350 -0.017 0.000 0.257 79 T C 0.577 175.213 174.700 -0.107 0.000 1.020 79 T CA -0.111 61.836 62.100 -0.255 0.000 0.938 79 T CB 0.618 69.117 68.868 -0.615 0.000 1.049 79 T HN 0.219 nan 8.240 nan 0.000 0.522 80 E N 2.050 122.203 120.200 -0.079 0.000 2.360 80 E HA 0.366 4.706 4.350 -0.017 0.000 0.269 80 E C -0.345 176.238 176.600 -0.027 0.000 1.022 80 E CA 0.110 56.481 56.400 -0.050 0.000 0.887 80 E CB 0.600 30.258 29.700 -0.071 0.000 0.990 80 E HN 0.425 nan 8.360 nan 0.000 0.426 81 Q N 2.467 122.259 119.800 -0.013 0.000 2.339 81 Q HA 0.284 4.613 4.340 -0.017 0.000 0.268 81 Q C -0.961 175.030 176.000 -0.016 0.000 1.027 81 Q CA -0.575 55.224 55.803 -0.007 0.000 0.759 81 Q CB 1.593 30.338 28.738 0.011 0.000 1.244 81 Q HN 0.285 nan 8.270 nan 0.000 0.464 82 K N 2.722 123.108 120.400 -0.023 0.000 2.159 82 K HA 0.559 4.869 4.320 -0.017 0.000 0.266 82 K C -0.385 176.200 176.600 -0.025 0.000 0.975 82 K CA -0.845 55.424 56.287 -0.030 0.000 0.865 82 K CB 1.319 33.798 32.500 -0.036 0.000 1.087 82 K HN 0.201 nan 8.250 nan 0.000 0.446 83 R N 1.657 122.140 120.500 -0.028 0.000 2.771 83 R HA 0.353 4.683 4.340 -0.017 0.000 0.274 83 R C -0.657 175.623 176.300 -0.033 0.000 0.987 83 R CA -0.944 55.137 56.100 -0.032 0.000 0.908 83 R CB 1.381 31.658 30.300 -0.038 0.000 1.213 83 R HN 0.690 nan 8.270 nan 0.000 0.468 84 N N 0.296 118.974 118.700 -0.037 0.000 2.515 84 N HA 0.262 4.991 4.740 -0.017 0.000 0.279 84 N C -0.469 175.010 175.510 -0.051 0.000 1.164 84 N CA -0.413 52.617 53.050 -0.034 0.000 0.982 84 N CB 1.716 40.185 38.487 -0.031 0.000 1.170 84 N HN 0.114 nan 8.380 nan 0.000 0.474 85 V N 2.478 122.368 119.914 -0.039 0.000 2.383 85 V HA 0.184 4.294 4.120 -0.017 0.000 0.275 85 V C 1.542 177.600 176.094 -0.059 0.000 1.036 85 V CA -0.416 61.850 62.300 -0.057 0.000 0.889 85 V CB 0.851 32.661 31.823 -0.021 0.000 0.985 85 V HN 0.641 nan 8.190 nan 0.000 0.459 86 I N 1.895 122.406 120.570 -0.098 0.000 3.708 86 I HA 0.467 4.627 4.170 -0.017 0.000 0.302 86 I C 0.876 176.954 176.117 -0.064 0.000 1.255 86 I CA 0.289 61.541 61.300 -0.079 0.000 1.362 86 I CB 0.294 38.237 38.000 -0.096 0.000 1.100 86 I HN 0.511 nan 8.210 nan 0.000 0.434 87 R N 1.371 121.821 120.500 -0.084 0.000 2.584 87 R HA 0.680 5.010 4.340 -0.017 0.000 0.276 87 R C -1.849 174.462 176.300 0.018 0.000 1.046 87 R CA -0.524 55.561 56.100 -0.024 0.000 0.906 87 R CB 2.231 32.516 30.300 -0.025 0.000 1.215 87 R HN 0.204 nan 8.270 nan 0.000 0.449 88 I N 5.903 126.517 120.570 0.073 0.000 2.418 88 I HA 0.399 4.559 4.170 -0.017 0.000 0.287 88 I C -0.471 175.739 176.117 0.156 0.000 1.008 88 I CA -0.685 60.683 61.300 0.113 0.000 1.104 88 I CB 1.971 40.022 38.000 0.084 0.000 1.264 88 I HN 0.485 nan 8.210 nan 0.000 0.438 89 I N 8.255 128.955 120.570 0.216 0.000 2.428 89 I HA 0.316 4.476 4.170 -0.017 0.000 0.279 89 I C -2.336 173.977 176.117 0.326 0.000 1.040 89 I CA -1.922 59.527 61.300 0.249 0.000 1.171 89 I CB 1.077 39.217 38.000 0.234 0.000 1.312 89 I HN 0.225 nan 8.210 nan 0.000 0.470 90 P HA -0.009 nan 4.420 nan 0.000 0.275 90 P C -0.177 177.239 177.300 0.193 0.000 1.228 90 P CA 0.029 63.226 63.100 0.162 0.000 0.786 90 P CB 0.491 32.241 31.700 0.082 0.000 0.927 91 H N 2.728 121.700 119.070 -0.163 0.000 3.140 91 H HA -0.115 4.439 4.556 -0.003 0.000 0.316 91 H C 1.356 176.493 175.328 -0.318 0.000 0.986 91 H CA 0.898 56.576 56.048 -0.617 0.000 1.397 91 H CB 0.561 29.747 29.762 -0.960 0.000 1.377 91 H HN 0.593 nan 8.280 nan 0.000 0.585 92 H N 3.002 121.673 119.070 -0.664 0.000 2.460 92 H HA -0.108 4.456 4.556 0.013 0.000 0.297 92 H C 0.988 176.237 175.328 -0.132 0.000 1.103 92 H CA 1.490 57.373 56.048 -0.275 0.000 1.292 92 H CB 0.169 29.777 29.762 -0.257 0.000 1.376 92 H HN 0.447 nan 8.280 nan 0.000 0.531 93 N N -0.230 118.300 118.700 -0.284 0.000 2.336 93 N HA -0.068 4.661 4.740 -0.017 0.000 0.189 93 N C -0.438 175.062 175.510 -0.015 0.000 1.113 93 N CA -0.007 52.934 53.050 -0.181 0.000 0.858 93 N CB -0.108 38.026 38.487 -0.588 0.000 0.970 93 N HN 0.421 nan 8.380 nan 0.000 0.471 94 Y N 3.072 123.344 120.300 -0.048 0.000 2.601 94 Y HA 0.217 4.754 4.550 -0.021 0.000 0.350 94 Y C 0.405 176.283 175.900 -0.037 0.000 1.230 94 Y CA -0.945 57.144 58.100 -0.020 0.000 1.733 94 Y CB -1.004 37.426 38.460 -0.049 0.000 1.497 94 Y HN 0.171 nan 8.280 nan 0.000 0.472 95 A N 5.370 128.124 122.820 -0.110 0.000 1.744 95 A HA -0.297 4.012 4.320 -0.017 0.000 0.343 95 A C 0.217 177.728 177.584 -0.121 0.000 1.636 95 A CA 0.552 52.537 52.037 -0.086 0.000 1.641 95 A CB -1.075 17.883 19.000 -0.070 0.000 0.738 95 A HN 0.962 nan 8.150 nan 0.000 0.240 96 I N 2.746 123.264 120.570 -0.086 0.000 2.683 96 I HA 0.046 4.206 4.170 -0.017 0.000 0.286 96 I C 0.882 176.950 176.117 -0.083 0.000 1.175 96 I CA 0.890 62.133 61.300 -0.095 0.000 1.429 96 I CB 0.000 37.968 38.000 -0.054 0.000 1.371 96 I HN 0.864 nan 8.210 nan 0.000 0.569 97 N N 4.066 122.695 118.700 -0.118 0.000 2.693 97 N HA -0.247 4.483 4.740 -0.017 0.000 0.249 97 N C 0.504 176.009 175.510 -0.008 0.000 1.119 97 N CA 1.055 54.073 53.050 -0.054 0.000 0.717 97 N CB -1.072 37.401 38.487 -0.024 0.000 1.071 97 N HN 0.561 nan 8.380 nan 0.000 0.555 98 K N -1.048 119.328 120.400 -0.040 0.000 2.262 98 K HA 0.160 4.470 4.320 -0.017 0.000 0.200 98 K C 0.220 176.858 176.600 0.064 0.000 1.049 98 K CA 0.260 56.559 56.287 0.021 0.000 0.979 98 K CB -0.035 32.468 32.500 0.004 0.000 0.773 98 K HN 0.331 nan 8.250 nan 0.000 0.474 99 Y N -0.189 119.960 120.300 -0.252 0.000 4.604 99 Y HA -0.341 4.201 4.550 -0.015 0.000 0.230 99 Y C 0.037 175.946 175.900 0.015 0.000 1.066 99 Y CA 0.460 58.501 58.100 -0.098 0.000 1.990 99 Y CB -2.582 35.668 38.460 -0.349 0.000 1.619 99 Y HN 0.217 nan 8.280 nan 0.000 0.649 100 N N 0.951 119.633 118.700 -0.030 0.000 2.492 100 N HA 0.038 4.768 4.740 -0.017 0.000 0.260 100 N C 0.182 175.602 175.510 -0.151 0.000 1.215 100 N CA 0.458 53.345 53.050 -0.272 0.000 0.923 100 N CB 0.184 38.214 38.487 -0.762 0.000 1.092 100 N HN 0.381 nan 8.380 nan 0.000 0.448 101 H N 0.167 119.220 119.070 -0.029 0.000 2.839 101 H HA -0.169 4.381 4.556 -0.010 0.000 0.298 101 H C -0.823 174.372 175.328 -0.222 0.000 1.224 101 H CA 0.389 56.298 56.048 -0.231 0.000 1.144 101 H CB -1.630 27.962 29.762 -0.283 0.000 1.372 101 H HN 0.641 nan 8.280 nan 0.000 0.408 102 D N 1.123 121.505 120.400 -0.030 0.000 2.545 102 D HA 0.419 5.049 4.640 -0.017 0.000 0.227 102 D C 0.314 176.494 176.300 -0.202 0.000 1.150 102 D CA 0.080 54.049 54.000 -0.052 0.000 1.046 102 D CB -0.423 40.503 40.800 0.210 0.000 1.098 102 D HN 0.536 nan 8.370 nan 0.000 0.502 103 I N 0.659 121.030 120.570 -0.332 0.000 2.841 103 I HA 0.655 4.814 4.170 -0.017 0.000 0.298 103 I C -1.884 174.186 176.117 -0.078 0.000 1.304 103 I CA -0.602 60.572 61.300 -0.210 0.000 1.019 103 I CB 1.753 39.558 38.000 -0.326 0.000 1.282 103 I HN 0.225 nan 8.210 nan 0.000 0.432 104 A N 6.883 129.769 122.820 0.111 0.000 2.606 104 A HA 0.814 5.124 4.320 -0.017 0.000 0.293 104 A C -2.141 175.605 177.584 0.269 0.000 1.082 104 A CA -0.568 51.612 52.037 0.238 0.000 0.685 104 A CB 1.790 20.828 19.000 0.064 0.000 1.284 104 A HN 0.610 nan 8.150 nan 0.000 0.408 105 L N 1.059 122.450 121.223 0.279 0.000 2.346 105 L HA 0.639 4.969 4.340 -0.017 0.000 0.276 105 L C -1.016 176.045 176.870 0.318 0.000 1.006 105 L CA -0.531 54.466 54.840 0.263 0.000 0.817 105 L CB 1.694 43.816 42.059 0.105 0.000 1.272 105 L HN 0.598 nan 8.230 nan 0.000 0.421 106 L N 2.466 123.863 121.223 0.290 0.000 2.333 106 L HA 0.516 4.846 4.340 -0.017 0.000 0.280 106 L C -0.299 176.496 176.870 -0.125 0.000 1.004 106 L CA -0.449 54.456 54.840 0.108 0.000 0.820 106 L CB 2.037 44.129 42.059 0.056 0.000 1.247 106 L HN 0.601 nan 8.230 nan 0.000 0.416 107 E N 3.663 123.587 120.200 -0.461 0.000 2.197 107 E HA 0.514 4.853 4.350 -0.017 0.000 0.281 107 E C -1.165 175.138 176.600 -0.495 0.000 0.995 107 E CA -0.633 55.165 56.400 -1.003 0.000 0.808 107 E CB 1.322 30.250 29.700 -1.287 0.000 1.093 107 E HN 0.490 nan 8.360 nan 0.000 0.394 108 L N 3.442 124.398 121.223 -0.445 0.000 2.399 108 L HA 0.188 4.517 4.340 -0.017 0.000 0.265 108 L C 1.339 178.087 176.870 -0.204 0.000 1.089 108 L CA -0.781 53.916 54.840 -0.238 0.000 0.802 108 L CB 0.884 42.843 42.059 -0.167 0.000 1.180 108 L HN 0.715 nan 8.230 nan 0.000 0.454 109 D N -0.037 120.286 120.400 -0.129 0.000 2.149 109 D HA -0.107 4.523 4.640 -0.017 0.000 0.201 109 D C 0.454 176.702 176.300 -0.085 0.000 0.972 109 D CA 0.966 54.907 54.000 -0.099 0.000 0.835 109 D CB 0.211 40.971 40.800 -0.067 0.000 0.966 109 D HN 0.456 nan 8.370 nan 0.000 0.476 110 E N 0.089 120.244 120.200 -0.075 0.000 2.314 110 E HA 0.412 4.752 4.350 -0.017 0.000 0.272 110 E C -2.735 173.833 176.600 -0.053 0.000 0.884 110 E CA -2.724 53.643 56.400 -0.055 0.000 0.753 110 E CB 2.317 31.995 29.700 -0.037 0.000 1.213 110 E HN -0.188 nan 8.360 nan 0.000 0.432 111 P HA 0.038 nan 4.420 nan 0.000 0.266 111 P C -0.310 176.985 177.300 -0.009 0.000 1.195 111 P CA 0.140 63.225 63.100 -0.024 0.000 0.768 111 P CB 0.437 32.133 31.700 -0.006 0.000 0.838 112 L N 1.842 123.067 121.223 0.003 0.000 2.467 112 L HA 0.149 4.478 4.340 -0.017 0.000 0.270 112 L C 0.520 177.406 176.870 0.026 0.000 1.205 112 L CA -0.524 54.327 54.840 0.018 0.000 0.828 112 L CB 0.253 42.333 42.059 0.035 0.000 1.101 112 L HN 0.114 nan 8.230 nan 0.000 0.479 113 V N 4.056 123.988 119.914 0.029 0.000 2.318 113 V HA 0.221 4.331 4.120 -0.017 0.000 0.271 113 V C 0.350 176.472 176.094 0.045 0.000 1.030 113 V CA -0.479 61.840 62.300 0.032 0.000 0.844 113 V CB 0.924 32.764 31.823 0.027 0.000 1.015 113 V HN 0.439 nan 8.190 nan 0.000 0.460 114 L N 6.408 127.659 121.223 0.046 0.000 2.455 114 L HA 0.331 4.660 4.340 -0.017 0.000 0.272 114 L C 0.390 177.289 176.870 0.049 0.000 1.174 114 L CA 0.233 55.104 54.840 0.052 0.000 0.869 114 L CB 0.158 42.246 42.059 0.048 0.000 1.130 114 L HN 0.916 nan 8.230 nan 0.000 0.474 115 N N -0.220 118.515 118.700 0.059 0.000 3.439 115 N HA 0.190 4.920 4.740 -0.017 0.000 0.313 115 N C 0.048 175.570 175.510 0.019 0.000 1.598 115 N CA -0.754 52.328 53.050 0.054 0.000 0.830 115 N CB 0.601 39.147 38.487 0.098 0.000 1.849 115 N HN 0.151 nan 8.380 nan 0.000 0.598 116 S N -1.541 114.136 115.700 -0.039 0.000 2.469 116 S HA -0.007 4.453 4.470 -0.017 0.000 0.238 116 S C 0.427 174.808 174.600 -0.364 0.000 0.998 116 S CA 0.958 59.012 58.200 -0.243 0.000 0.957 116 S CB -0.612 62.348 63.200 -0.399 0.000 0.764 116 S HN 0.512 nan 8.310 nan 0.000 0.514 117 Y N -0.257 120.018 120.300 -0.043 0.000 2.449 117 Y HA 0.357 4.897 4.550 -0.018 0.000 0.254 117 Y C 0.174 176.057 175.900 -0.028 0.000 1.140 117 Y CA -0.185 57.885 58.100 -0.050 0.000 1.272 117 Y CB 0.787 39.230 38.460 -0.027 0.000 1.114 117 Y HN -0.064 nan 8.280 nan 0.000 0.525 118 V N 0.784 120.771 119.914 0.121 0.000 2.439 118 V HA 0.381 4.490 4.120 -0.017 0.000 0.277 118 V C -0.516 175.630 176.094 0.087 0.000 1.008 118 V CA -0.457 61.905 62.300 0.103 0.000 0.846 118 V CB 1.205 33.090 31.823 0.104 0.000 1.031 118 V HN 0.030 nan 8.190 nan 0.000 0.441 119 T N 6.186 120.805 114.554 0.107 0.000 2.952 119 T HA 0.524 4.863 4.350 -0.017 0.000 0.305 119 T C -2.905 171.933 174.700 0.231 0.000 1.064 119 T CA -1.357 60.824 62.100 0.135 0.000 1.008 119 T CB 2.861 71.802 68.868 0.121 0.000 1.078 119 T HN 0.253 nan 8.240 nan 0.000 0.459 120 P HA 0.327 nan 4.420 nan 0.000 0.272 120 P C -0.487 176.906 177.300 0.155 0.000 1.230 120 P CA -0.681 62.523 63.100 0.174 0.000 0.788 120 P CB 0.463 32.220 31.700 0.095 0.000 0.949 121 I N 2.099 122.703 120.570 0.058 0.000 2.472 121 I HA 0.114 4.274 4.170 -0.017 0.000 0.290 121 I C -0.379 175.599 176.117 -0.232 0.000 1.016 121 I CA -0.362 60.761 61.300 -0.296 0.000 1.348 121 I CB 0.268 38.005 38.000 -0.438 0.000 1.417 121 I HN 0.366 nan 8.210 nan 0.000 0.521 122 C N 7.319 126.380 119.300 -0.399 0.000 2.652 122 C HA 0.384 4.833 4.460 -0.017 0.000 0.412 122 C C 0.336 175.296 174.990 -0.050 0.000 1.294 122 C CA -0.504 58.324 59.018 -0.316 0.000 2.127 122 C CB -0.861 26.381 27.740 -0.829 0.000 2.691 122 C HN 0.481 nan 8.230 nan 0.000 0.615 123 I N 2.903 123.541 120.570 0.113 0.000 2.439 123 I HA 0.418 4.578 4.170 -0.017 0.000 0.283 123 I C 0.587 176.862 176.117 0.263 0.000 1.023 123 I CA -0.006 61.420 61.300 0.210 0.000 1.100 123 I CB 0.915 38.989 38.000 0.124 0.000 1.238 123 I HN 0.782 nan 8.210 nan 0.000 0.445 124 A N 4.740 127.760 122.820 0.334 0.000 2.267 124 A HA 0.412 4.722 4.320 -0.017 0.000 0.271 124 A C -0.175 177.449 177.584 0.067 0.000 1.131 124 A CA -0.386 51.743 52.037 0.154 0.000 0.818 124 A CB 0.302 19.266 19.000 -0.059 0.000 1.118 124 A HN 0.773 nan 8.150 nan 0.000 0.501 125 D N -0.797 119.614 120.400 0.019 0.000 2.398 125 D HA 0.067 4.697 4.640 -0.017 0.000 0.247 125 D C 0.933 177.222 176.300 -0.017 0.000 1.227 125 D CA -0.101 53.908 54.000 0.016 0.000 0.980 125 D CB 0.482 41.294 40.800 0.019 0.000 1.106 125 D HN 0.578 nan 8.370 nan 0.000 0.493 126 K N -0.216 120.174 120.400 -0.017 0.000 2.059 126 K HA -0.320 3.990 4.320 -0.017 0.000 0.212 126 K C 1.805 178.339 176.600 -0.111 0.000 1.050 126 K CA 1.986 58.245 56.287 -0.048 0.000 0.927 126 K CB -0.111 32.366 32.500 -0.038 0.000 0.714 126 K HN 0.622 nan 8.250 nan 0.000 0.447 127 E N -0.377 119.749 120.200 -0.125 0.000 2.031 127 E HA -0.196 4.143 4.350 -0.017 0.000 0.193 127 E C -0.076 176.285 176.600 -0.398 0.000 0.994 127 E CA 0.876 57.139 56.400 -0.229 0.000 0.800 127 E CB -0.124 29.450 29.700 -0.211 0.000 0.752 127 E HN 0.374 nan 8.360 nan 0.000 0.447 128 Y N 0.782 120.836 120.300 -0.410 0.000 2.576 128 Y HA 0.081 4.619 4.550 -0.019 0.000 0.348 128 Y C 0.928 176.259 175.900 -0.948 0.000 1.212 128 Y CA 0.774 58.405 58.100 -0.783 0.000 1.683 128 Y CB -0.196 37.716 38.460 -0.913 0.000 1.484 128 Y HN 0.201 nan 8.280 nan 0.000 0.477 129 I N -0.796 119.508 120.570 -0.443 0.000 4.431 129 I HA -0.530 3.629 4.170 -0.017 0.000 0.062 129 I C 1.260 177.000 176.117 -0.629 0.000 0.596 129 I CA 0.940 61.957 61.300 -0.472 0.000 1.045 129 I CB -1.068 36.534 38.000 -0.663 0.000 0.935 129 I HN 0.310 nan 8.210 nan 0.000 0.166 130 F N 0.817 120.286 119.950 -0.802 0.000 2.171 130 F HA -0.124 4.393 4.527 -0.017 0.000 0.300 130 F C 2.382 177.827 175.800 -0.593 0.000 1.090 130 F CA 1.850 59.205 58.000 -1.076 0.000 1.293 130 F CB -0.750 37.886 39.000 -0.606 0.000 1.013 130 F HN 0.179 nan 8.300 nan 0.000 0.486 131 L N 0.219 121.321 121.223 -0.203 0.000 2.012 131 L HA -0.275 4.055 4.340 -0.017 0.000 0.210 131 L C 2.187 178.946 176.870 -0.185 0.000 1.073 131 L CA 1.801 56.504 54.840 -0.230 0.000 0.748 131 L CB -0.460 41.385 42.059 -0.358 0.000 0.891 131 L HN 0.117 nan 8.230 nan 0.000 0.431 132 K N -0.854 119.455 120.400 -0.152 0.000 2.360 132 K HA -0.152 4.158 4.320 -0.017 0.000 0.201 132 K C 1.754 178.454 176.600 0.167 0.000 1.046 132 K CA 0.783 57.050 56.287 -0.034 0.000 0.945 132 K CB -0.104 32.375 32.500 -0.035 0.000 0.750 132 K HN 0.156 nan 8.250 nan 0.000 0.464 133 F N 0.301 120.244 119.950 -0.013 0.000 2.192 133 F HA -0.110 4.408 4.527 -0.015 0.000 0.301 133 F C 1.973 177.755 175.800 -0.029 0.000 1.079 133 F CA 1.554 59.556 58.000 0.003 0.000 1.303 133 F CB -0.919 38.106 39.000 0.042 0.000 1.024 133 F HN 0.309 nan 8.300 nan 0.000 0.494 134 G N -0.934 107.942 108.800 0.127 0.000 2.159 134 G HA2 -0.175 3.775 3.960 -0.017 0.000 0.227 134 G HA3 -0.175 3.775 3.960 -0.017 0.000 0.227 134 G C 0.296 175.184 174.900 -0.020 0.000 0.986 134 G CA 0.255 45.361 45.100 0.010 0.000 0.651 134 G HN 0.515 nan 8.290 nan 0.000 0.523 135 S N -0.607 115.102 115.700 0.016 0.000 2.668 135 S HA 0.754 5.214 4.470 -0.017 0.000 0.277 135 S C 0.049 174.615 174.600 -0.057 0.000 1.170 135 S CA 0.669 58.840 58.200 -0.048 0.000 0.994 135 S CB 1.257 64.436 63.200 -0.036 0.000 1.051 135 S HN 1.692 nan 8.310 nan 0.000 0.484 136 G N 2.392 111.072 108.800 -0.201 0.000 2.694 136 G HA2 0.674 4.624 3.960 -0.017 0.000 0.290 136 G HA3 0.674 4.624 3.960 -0.017 0.000 0.290 136 G C -2.220 172.360 174.900 -0.535 0.000 1.386 136 G CA -0.469 44.421 45.100 -0.351 0.000 0.872 136 G HN 0.551 nan 8.290 nan 0.000 0.475 137 Y N -0.910 119.257 120.300 -0.222 0.000 2.387 137 Y HA 0.644 5.183 4.550 -0.018 0.000 0.336 137 Y C 0.202 176.040 175.900 -0.104 0.000 1.067 137 Y CA -0.556 57.525 58.100 -0.032 0.000 1.114 137 Y CB 2.583 41.162 38.460 0.199 0.000 1.208 137 Y HN 0.338 nan 8.280 nan 0.000 0.458 138 V N 2.601 122.577 119.914 0.103 0.000 2.789 138 V HA 0.739 4.849 4.120 -0.017 0.000 0.311 138 V C -1.101 174.982 176.094 -0.017 0.000 1.073 138 V CA -0.587 61.763 62.300 0.083 0.000 0.921 138 V CB 2.266 34.178 31.823 0.149 0.000 1.009 138 V HN 0.858 nan 8.190 nan 0.000 0.426 139 S N 2.368 118.007 115.700 -0.102 0.000 2.550 139 S HA 1.007 5.467 4.470 -0.017 0.000 0.270 139 S C -0.507 173.949 174.600 -0.239 0.000 1.145 139 S CA -0.132 57.887 58.200 -0.301 0.000 0.852 139 S CB 2.089 64.847 63.200 -0.737 0.000 1.119 139 S HN 1.749 nan 8.310 nan 0.000 0.465 140 G N -0.026 108.558 108.800 -0.361 0.000 2.322 140 G HA2 0.410 4.359 3.960 -0.017 0.000 0.295 140 G HA3 0.410 4.359 3.960 -0.017 0.000 0.295 140 G C -1.514 173.157 174.900 -0.382 0.000 1.369 140 G CA -0.798 44.117 45.100 -0.310 0.000 0.821 140 G HN 0.661 nan 8.290 nan 0.000 0.536 141 W N 1.396 122.669 121.300 -0.045 0.000 3.015 141 W HA 0.416 5.065 4.660 -0.019 0.000 0.429 141 W C 0.975 177.468 176.519 -0.044 0.000 0.976 141 W CA -0.201 57.112 57.345 -0.053 0.000 2.086 141 W CB 0.833 30.260 29.460 -0.055 0.000 1.125 141 W HN 0.800 nan 8.180 nan 0.000 0.721 142 G N 1.284 110.152 108.800 0.113 0.000 2.553 142 G HA2 0.266 4.215 3.960 -0.017 0.000 0.278 142 G HA3 0.266 4.215 3.960 -0.017 0.000 0.278 142 G C 0.143 175.057 174.900 0.022 0.000 1.349 142 G CA -0.737 44.409 45.100 0.076 0.000 1.037 142 G HN 0.029 nan 8.290 nan 0.000 0.508 143 R N -1.217 119.290 120.500 0.011 0.000 2.623 143 R HA 0.165 4.495 4.340 -0.017 0.000 0.271 143 R C 1.364 177.587 176.300 -0.129 0.000 1.043 143 R CA 0.193 56.273 56.100 -0.034 0.000 1.083 143 R CB 0.918 31.219 30.300 0.002 0.000 0.974 143 R HN 0.354 nan 8.270 nan 0.000 0.436 144 V N -0.841 118.890 119.914 -0.304 0.000 3.590 144 V HA 0.272 4.382 4.120 -0.017 0.000 0.265 144 V C 0.087 175.632 176.094 -0.916 0.000 1.239 144 V CA 0.541 62.471 62.300 -0.617 0.000 1.117 144 V CB -0.505 30.833 31.823 -0.808 0.000 0.818 144 V HN 0.472 nan 8.190 nan 0.000 0.451 148 K N 1.811 121.867 120.400 -0.574 0.000 3.193 148 K HA -0.173 4.137 4.320 -0.017 0.000 0.294 148 K C 0.017 176.564 176.600 -0.089 0.000 1.185 148 K CA 1.377 57.435 56.287 -0.382 0.000 0.866 148 K CB -1.093 31.112 32.500 -0.492 0.000 1.227 148 K HN 0.730 nan 8.250 nan 0.000 0.467 149 G N 0.100 108.916 108.800 0.028 0.000 2.938 149 G HA2 0.536 4.486 3.960 -0.017 0.000 0.258 149 G HA3 0.536 4.486 3.960 -0.017 0.000 0.258 149 G C -0.596 174.371 174.900 0.112 0.000 1.356 149 G CA -0.461 44.730 45.100 0.152 0.000 1.052 149 G HN 0.345 nan 8.290 nan 0.000 0.550 150 R N -1.299 119.294 120.500 0.154 0.000 2.649 150 R HA 0.550 4.880 4.340 -0.017 0.000 0.270 150 R C 0.076 176.390 176.300 0.024 0.000 1.105 150 R CA -0.187 55.963 56.100 0.083 0.000 1.193 150 R CB 0.624 30.985 30.300 0.102 0.000 1.120 150 R HN 0.352 nan 8.270 nan 0.000 0.561 151 S N -0.432 115.286 115.700 0.030 0.000 2.632 151 S HA 0.501 4.961 4.470 -0.017 0.000 0.271 151 S C -0.326 174.292 174.600 0.029 0.000 1.260 151 S CA -0.322 57.897 58.200 0.031 0.000 1.010 151 S CB 0.933 64.168 63.200 0.059 0.000 0.965 151 S HN 0.739 nan 8.310 nan 0.000 0.534 152 A N 3.415 126.267 122.820 0.053 0.000 2.340 152 A HA 0.509 4.819 4.320 -0.017 0.000 0.268 152 A C 0.929 178.614 177.584 0.169 0.000 1.100 152 A CA -0.460 51.615 52.037 0.065 0.000 0.803 152 A CB 0.118 19.132 19.000 0.022 0.000 1.043 152 A HN 0.950 nan 8.150 nan 0.000 0.488 153 L N 1.849 123.145 121.223 0.123 0.000 2.269 153 L HA 0.081 4.411 4.340 -0.017 0.000 0.200 153 L C 0.225 177.217 176.870 0.204 0.000 1.069 153 L CA 0.570 55.484 54.840 0.123 0.000 0.804 153 L CB -0.216 41.873 42.059 0.049 0.000 0.987 153 L HN 0.465 nan 8.230 nan 0.000 0.468 154 V N 1.509 121.482 119.914 0.099 0.000 2.509 154 V HA 0.102 4.211 4.120 -0.017 0.000 0.284 154 V C 0.218 176.244 176.094 -0.112 0.000 1.047 154 V CA -0.804 61.481 62.300 -0.026 0.000 0.952 154 V CB 1.731 33.478 31.823 -0.127 0.000 0.988 154 V HN 0.062 nan 8.190 nan 0.000 0.469 155 L N 5.554 126.597 121.223 -0.300 0.000 2.578 155 L HA 0.094 4.424 4.340 -0.017 0.000 0.279 155 L C 0.227 176.844 176.870 -0.422 0.000 1.227 155 L CA 0.976 55.285 54.840 -0.885 0.000 0.900 155 L CB 0.107 41.705 42.059 -0.768 0.000 1.144 155 L HN 0.650 nan 8.230 nan 0.000 0.496 156 Q N 4.941 124.480 119.800 -0.434 0.000 2.257 156 Q HA 0.433 4.762 4.340 -0.017 0.000 0.262 156 Q C -1.139 174.768 176.000 -0.155 0.000 0.997 156 Q CA -0.356 55.322 55.803 -0.208 0.000 0.873 156 Q CB 2.144 30.763 28.738 -0.198 0.000 1.312 156 Q HN 0.721 nan 8.270 nan 0.000 0.450 157 Y N -0.596 119.602 120.300 -0.170 0.000 2.615 157 Y HA 0.836 5.375 4.550 -0.017 0.000 0.341 157 Y C -1.782 174.136 175.900 0.031 0.000 1.089 157 Y CA -1.460 56.548 58.100 -0.154 0.000 1.049 157 Y CB 1.527 39.852 38.460 -0.224 0.000 1.296 157 Y HN 0.459 nan 8.280 nan 0.000 0.470 158 L N 2.186 123.501 121.223 0.153 0.000 2.641 158 L HA 0.482 4.812 4.340 -0.017 0.000 0.261 158 L C -1.320 175.617 176.870 0.111 0.000 0.926 158 L CA -0.681 54.203 54.840 0.073 0.000 0.917 158 L CB 2.230 44.312 42.059 0.038 0.000 1.361 158 L HN 0.912 nan 8.230 nan 0.000 0.417 159 R N 3.486 123.973 120.500 -0.021 0.000 2.316 159 R HA 0.658 4.988 4.340 -0.017 0.000 0.314 159 R C -0.969 175.264 176.300 -0.112 0.000 1.069 159 R CA -0.229 55.616 56.100 -0.425 0.000 0.959 159 R CB 0.641 30.683 30.300 -0.429 0.000 0.987 159 R HN 0.585 nan 8.270 nan 0.000 0.446 160 V N 3.230 123.010 119.914 -0.223 0.000 2.495 160 V HA 0.621 4.731 4.120 -0.017 0.000 0.298 160 V C -2.496 173.404 176.094 -0.324 0.000 1.031 160 V CA -2.850 59.294 62.300 -0.259 0.000 0.871 160 V CB 1.444 33.210 31.823 -0.096 0.000 0.988 160 V HN 0.707 nan 8.190 nan 0.000 0.432 161 P HA 0.299 nan 4.420 nan 0.000 0.275 161 P C -0.375 176.775 177.300 -0.249 0.000 1.227 161 P CA -0.451 62.440 63.100 -0.348 0.000 0.781 161 P CB 0.962 32.402 31.700 -0.432 0.000 0.906 162 L N 4.369 125.495 121.223 -0.162 0.000 2.485 162 L HA 0.092 4.421 4.340 -0.017 0.000 0.275 162 L C -0.580 176.193 176.870 -0.161 0.000 1.207 162 L CA 0.364 55.122 54.840 -0.136 0.000 0.855 162 L CB 0.251 42.222 42.059 -0.147 0.000 1.114 162 L HN 0.098 nan 8.230 nan 0.000 0.485 163 V N 4.967 124.786 119.914 -0.159 0.000 2.513 163 V HA 0.263 4.372 4.120 -0.017 0.000 0.299 163 V C 0.001 176.008 176.094 -0.145 0.000 1.035 163 V CA -0.931 61.230 62.300 -0.231 0.000 0.889 163 V CB 1.537 33.038 31.823 -0.537 0.000 0.988 163 V HN 0.846 nan 8.190 nan 0.000 0.440 164 D N 3.391 123.731 120.400 -0.100 0.000 2.443 164 D HA 0.018 4.647 4.640 -0.017 0.000 0.239 164 D C 1.177 177.439 176.300 -0.064 0.000 1.136 164 D CA -0.152 53.811 54.000 -0.062 0.000 0.879 164 D CB 1.005 41.785 40.800 -0.034 0.000 1.195 164 D HN 0.566 nan 8.370 nan 0.000 0.443 165 R N 2.867 123.344 120.500 -0.037 0.000 2.105 165 R HA -0.182 4.147 4.340 -0.017 0.000 0.239 165 R C 1.998 178.285 176.300 -0.022 0.000 1.135 165 R CA 1.791 57.878 56.100 -0.022 0.000 0.967 165 R CB -0.239 30.058 30.300 -0.004 0.000 0.861 165 R HN 0.565 nan 8.270 nan 0.000 0.442 166 A N -0.322 122.485 122.820 -0.021 0.000 1.898 166 A HA -0.120 4.190 4.320 -0.017 0.000 0.216 166 A C 2.150 179.727 177.584 -0.012 0.000 1.181 166 A CA 1.922 53.951 52.037 -0.014 0.000 0.620 166 A CB -0.818 18.173 19.000 -0.014 0.000 0.819 166 A HN 0.436 nan 8.150 nan 0.000 0.442 167 T N -1.036 113.502 114.554 -0.027 0.000 2.684 167 T HA -0.213 4.126 4.350 -0.017 0.000 0.267 167 T C 1.976 176.681 174.700 0.008 0.000 1.036 167 T CA 1.551 63.641 62.100 -0.017 0.000 1.148 167 T CB -0.774 68.062 68.868 -0.054 0.000 0.863 167 T HN 0.615 nan 8.240 nan 0.000 0.436 168 c N 1.054 119.620 118.600 -0.057 0.000 2.432 168 c HA -0.028 4.531 4.570 -0.017 0.000 0.277 168 c C 2.552 176.673 174.090 0.052 0.000 1.249 168 c CA 0.430 56.748 56.329 -0.019 0.000 1.725 168 c CB -1.475 40.994 42.510 -0.068 0.000 2.028 168 c HN 0.399 nan 8.230 nan 0.000 0.477 169 L N 1.149 122.388 121.223 0.027 0.000 2.051 169 L HA -0.170 4.160 4.340 -0.017 0.000 0.214 169 L C 2.705 179.600 176.870 0.041 0.000 1.076 169 L CA 1.930 56.788 54.840 0.031 0.000 0.758 169 L CB -0.890 41.174 42.059 0.009 0.000 0.890 169 L HN 0.380 nan 8.230 nan 0.000 0.433 170 R N -1.153 119.372 120.500 0.042 0.000 2.276 170 R HA -0.020 4.310 4.340 -0.017 0.000 0.203 170 R C 2.196 178.535 176.300 0.064 0.000 1.017 170 R CA 0.980 57.104 56.100 0.041 0.000 1.010 170 R CB -0.303 30.016 30.300 0.031 0.000 0.900 170 R HN 0.537 nan 8.270 nan 0.000 0.469 171 S N -0.809 114.960 115.700 0.114 0.000 2.489 171 S HA -0.025 4.435 4.470 -0.017 0.000 0.228 171 S C 0.875 175.534 174.600 0.099 0.000 0.995 171 S CA 0.384 58.669 58.200 0.143 0.000 0.934 171 S CB 0.356 63.740 63.200 0.307 0.000 0.771 171 S HN 0.131 nan 8.310 nan 0.000 0.522 172 T N 0.642 115.253 114.554 0.096 0.000 2.894 172 T HA 0.401 4.741 4.350 -0.017 0.000 0.309 172 T C 0.299 175.006 174.700 0.012 0.000 1.208 172 T CA -0.684 61.475 62.100 0.098 0.000 1.016 172 T CB 1.773 70.795 68.868 0.256 0.000 1.192 172 T HN 0.268 nan 8.240 nan 0.000 0.491 173 K N 1.873 122.184 120.400 -0.149 0.000 2.365 173 K HA 0.103 4.413 4.320 -0.017 0.000 0.199 173 K C -0.122 176.329 176.600 -0.248 0.000 1.045 173 K CA 0.561 56.688 56.287 -0.265 0.000 0.962 173 K CB -0.162 32.085 32.500 -0.421 0.000 0.759 173 K HN 0.365 nan 8.250 nan 0.000 0.469 174 F N 2.468 122.462 119.950 0.072 0.000 2.410 174 F HA 0.151 4.668 4.527 -0.017 0.000 0.334 174 F C 0.778 176.614 175.800 0.060 0.000 1.134 174 F CA -0.509 57.523 58.000 0.053 0.000 1.227 174 F CB 0.847 39.888 39.000 0.069 0.000 1.194 174 F HN -0.214 nan 8.300 nan 0.000 0.571 175 T N 4.512 119.168 114.554 0.171 0.000 2.870 175 T HA 0.295 4.634 4.350 -0.017 0.000 0.300 175 T C 0.030 174.729 174.700 -0.001 0.000 0.989 175 T CA -0.095 61.970 62.100 -0.059 0.000 1.139 175 T CB 0.008 68.701 68.868 -0.293 0.000 0.920 175 T HN 0.147 nan 8.240 nan 0.000 0.537 176 I N 4.301 124.842 120.570 -0.049 0.000 2.355 176 I HA 0.314 4.474 4.170 -0.017 0.000 0.288 176 I C -0.140 175.907 176.117 -0.117 0.000 0.999 176 I CA -0.832 60.510 61.300 0.069 0.000 1.163 176 I CB 0.646 38.703 38.000 0.096 0.000 1.316 176 I HN 0.622 nan 8.210 nan 0.000 0.454 177 Y N 4.862 125.236 120.300 0.123 0.000 2.334 177 Y HA 0.100 4.642 4.550 -0.014 0.000 0.325 177 Y C 1.943 177.876 175.900 0.055 0.000 1.308 177 Y CA -0.326 57.812 58.100 0.062 0.000 1.389 177 Y CB 0.636 39.105 38.460 0.014 0.000 1.328 177 Y HN 0.579 nan 8.280 nan 0.000 0.532 178 N N 0.323 119.151 118.700 0.214 0.000 2.443 178 N HA -0.183 4.546 4.740 -0.017 0.000 0.184 178 N C -0.071 175.509 175.510 0.117 0.000 1.037 178 N CA 1.380 54.505 53.050 0.125 0.000 0.896 178 N CB -0.678 37.861 38.487 0.087 0.000 0.959 178 N HN 0.692 nan 8.380 nan 0.000 0.442 179 N N -0.903 117.879 118.700 0.137 0.000 2.322 179 N HA 0.210 4.939 4.740 -0.017 0.000 0.194 179 N C -0.208 175.423 175.510 0.202 0.000 1.126 179 N CA -0.001 53.124 53.050 0.125 0.000 0.845 179 N CB 0.207 38.725 38.487 0.051 0.000 0.976 179 N HN 0.223 nan 8.380 nan 0.000 0.475 180 M N 0.248 119.968 119.600 0.201 0.000 2.690 180 M HA 0.480 4.949 4.480 -0.017 0.000 0.302 180 M C -1.197 175.216 176.300 0.188 0.000 1.234 180 M CA -1.142 54.254 55.300 0.159 0.000 0.853 180 M CB 1.986 34.691 32.600 0.175 0.000 1.748 180 M HN -0.090 nan 8.290 nan 0.000 0.469 181 F N -1.143 118.842 119.950 0.059 0.000 2.664 181 F HA 0.897 5.413 4.527 -0.019 0.000 0.317 181 F C -1.558 174.256 175.800 0.024 0.000 1.108 181 F CA -1.359 56.642 58.000 0.002 0.000 0.957 181 F CB 0.891 39.855 39.000 -0.059 0.000 1.365 181 F HN 0.545 nan 8.300 nan 0.000 0.475 182 c N 1.698 120.416 118.600 0.196 0.000 2.493 182 c HA 0.989 5.549 4.570 -0.017 0.000 0.326 182 c C -0.175 174.016 174.090 0.167 0.000 1.200 182 c CA -0.431 55.950 56.329 0.087 0.000 1.739 182 c CB 0.615 43.090 42.510 -0.058 0.000 2.300 182 c HN 1.127 nan 8.230 nan 0.000 0.500 183 A N 1.579 124.511 122.820 0.185 0.000 2.465 183 A HA 0.774 5.083 4.320 -0.017 0.000 0.292 183 A C -1.292 176.379 177.584 0.146 0.000 1.041 183 A CA -0.311 51.778 52.037 0.087 0.000 0.718 183 A CB 0.484 19.504 19.000 0.033 0.000 1.266 183 A HN 0.658 nan 8.150 nan 0.000 0.403 184 F N 2.319 122.343 119.950 0.122 0.000 2.408 184 F HA 0.381 4.898 4.527 -0.017 0.000 0.344 184 F C 1.565 177.420 175.800 0.092 0.000 1.112 184 F CA -0.254 57.755 58.000 0.015 0.000 1.096 184 F CB 1.171 40.172 39.000 0.002 0.000 1.129 184 F HN 0.723 nan 8.300 nan 0.000 0.486 185 H N 1.719 121.004 119.070 0.359 0.000 2.457 185 H HA -0.120 4.426 4.556 -0.017 0.000 0.297 185 H C 1.263 176.660 175.328 0.115 0.000 1.092 185 H CA 1.656 57.855 56.048 0.252 0.000 1.309 185 H CB -0.140 29.748 29.762 0.211 0.000 1.382 185 H HN 0.622 nan 8.280 nan 0.000 0.535 186 E N -0.291 120.051 120.200 0.236 0.000 2.478 186 E HA 0.244 4.583 4.350 -0.017 0.000 0.194 186 E C 0.870 177.506 176.600 0.060 0.000 1.045 186 E CA 0.472 56.943 56.400 0.118 0.000 0.868 186 E CB 0.307 30.059 29.700 0.087 0.000 0.885 186 E HN 0.425 nan 8.360 nan 0.000 0.505 187 G N 2.045 110.892 108.800 0.079 0.000 3.129 187 G HA2 -0.299 3.651 3.960 -0.017 0.000 0.686 187 G HA3 -0.299 3.651 3.960 -0.017 0.000 0.686 187 G C -0.696 174.219 174.900 0.026 0.000 0.989 187 G CA -0.349 44.770 45.100 0.032 0.000 0.810 187 G HN 0.249 nan 8.290 nan 0.000 0.539 188 R N 0.584 121.090 120.500 0.010 0.000 1.328 188 R HA -0.038 4.292 4.340 -0.017 0.000 0.395 188 R C -0.387 176.020 176.300 0.178 0.000 1.339 188 R CA 1.549 57.673 56.100 0.041 0.000 1.351 188 R CB -0.172 30.072 30.300 -0.094 0.000 3.744 188 R HN 1.054 nan 8.270 nan 0.000 0.472 189 D N -0.403 120.073 120.400 0.128 0.000 2.694 189 D HA 0.207 4.837 4.640 -0.017 0.000 0.260 189 D C -0.840 175.520 176.300 0.099 0.000 1.250 189 D CA 0.150 54.231 54.000 0.137 0.000 0.763 189 D CB 1.388 42.245 40.800 0.096 0.000 1.311 189 D HN 0.384 nan 8.370 nan 0.000 0.420 190 S N -0.225 115.543 115.700 0.113 0.000 2.614 190 S HA 0.652 5.111 4.470 -0.017 0.000 0.265 190 S C 0.173 174.796 174.600 0.038 0.000 1.303 190 S CA -0.391 57.854 58.200 0.074 0.000 1.000 190 S CB 1.236 64.485 63.200 0.081 0.000 0.935 190 S HN 0.624 nan 8.310 nan 0.000 0.551 191 c N 0.257 118.877 118.600 0.032 0.000 3.340 191 c HA 0.517 5.077 4.570 -0.017 0.000 0.333 191 c C -0.401 173.724 174.090 0.059 0.000 1.464 191 c CA -0.571 55.785 56.329 0.044 0.000 1.337 191 c CB 1.441 43.979 42.510 0.047 0.000 1.740 191 c HN 1.101 nan 8.230 nan 0.000 0.450 192 Q N 0.592 120.437 119.800 0.076 0.000 2.333 192 Q HA 0.370 4.699 4.340 -0.017 0.000 0.299 192 Q C 1.167 177.228 176.000 0.102 0.000 1.067 192 Q CA 1.948 57.813 55.803 0.103 0.000 0.943 192 Q CB 0.295 29.091 28.738 0.096 0.000 1.233 192 Q HN 1.573 nan 8.270 nan 0.000 0.401 193 G N 3.469 112.349 108.800 0.134 0.000 2.284 193 G HA2 -0.254 3.696 3.960 -0.017 0.000 0.230 193 G HA3 -0.254 3.696 3.960 -0.017 0.000 0.230 193 G C 0.456 175.420 174.900 0.107 0.000 1.021 193 G CA 0.304 45.479 45.100 0.124 0.000 0.619 193 G HN 0.763 nan 8.290 nan 0.000 0.510 194 D N 1.320 121.775 120.400 0.092 0.000 2.323 194 D HA 0.167 4.797 4.640 -0.017 0.000 0.209 194 D C 1.492 177.840 176.300 0.080 0.000 0.973 194 D CA 0.883 54.929 54.000 0.076 0.000 0.874 194 D CB -0.065 40.767 40.800 0.054 0.000 0.930 194 D HN 0.414 nan 8.370 nan 0.000 0.521 195 S N -0.534 115.226 115.700 0.100 0.000 2.561 195 S HA 0.258 4.718 4.470 -0.017 0.000 0.294 195 S C 1.627 176.241 174.600 0.023 0.000 1.294 195 S CA 0.812 59.074 58.200 0.103 0.000 1.055 195 S CB 0.888 64.208 63.200 0.201 0.000 0.819 195 S HN 0.481 nan 8.310 nan 0.000 0.503 196 G N 1.895 110.706 108.800 0.019 0.000 2.284 196 G HA2 -0.211 3.739 3.960 -0.017 0.000 0.247 196 G HA3 -0.211 3.739 3.960 -0.017 0.000 0.247 196 G C 0.477 175.423 174.900 0.077 0.000 1.012 196 G CA 0.088 45.194 45.100 0.010 0.000 0.618 196 G HN 1.157 nan 8.290 nan 0.000 0.521 197 G N 1.027 109.887 108.800 0.100 0.000 2.651 197 G HA2 0.549 4.498 3.960 -0.017 0.000 0.260 197 G HA3 0.549 4.498 3.960 -0.017 0.000 0.260 197 G C -1.975 173.041 174.900 0.193 0.000 1.216 197 G CA -0.149 45.034 45.100 0.139 0.000 0.913 197 G HN 0.367 nan 8.290 nan 0.000 0.535 198 P HA 0.107 nan 4.420 nan 0.000 0.280 198 P C -0.845 176.631 177.300 0.294 0.000 1.244 198 P CA -0.088 63.171 63.100 0.265 0.000 0.784 198 P CB 1.030 32.924 31.700 0.322 0.000 0.913 199 H N 3.843 123.048 119.070 0.224 0.000 2.556 199 H HA 0.419 4.964 4.556 -0.017 0.000 0.310 199 H C -0.943 174.482 175.328 0.162 0.000 1.057 199 H CA -0.539 55.620 56.048 0.184 0.000 1.264 199 H CB 0.975 30.831 29.762 0.156 0.000 1.404 199 H HN 0.232 nan 8.280 nan 0.000 0.462 200 V N 2.855 122.757 119.914 -0.020 0.000 2.914 200 V HA 0.616 4.725 4.120 -0.017 0.000 0.314 200 V C -0.503 175.618 176.094 0.045 0.000 1.084 200 V CA -0.705 61.632 62.300 0.061 0.000 0.963 200 V CB 2.035 33.868 31.823 0.015 0.000 1.025 200 V HN 0.729 nan 8.190 nan 0.000 0.432 201 T N 3.046 117.654 114.554 0.089 0.000 2.812 201 T HA 0.451 4.791 4.350 -0.017 0.000 0.282 201 T C -0.590 174.153 174.700 0.071 0.000 0.990 201 T CA -0.166 61.991 62.100 0.095 0.000 0.960 201 T CB 1.302 70.213 68.868 0.073 0.000 0.948 201 T HN 0.993 nan 8.240 nan 0.000 0.438 202 E N 2.666 122.928 120.200 0.103 0.000 2.200 202 E HA 0.473 4.812 4.350 -0.017 0.000 0.283 202 E C -1.161 175.460 176.600 0.035 0.000 1.015 202 E CA -0.593 55.839 56.400 0.053 0.000 0.819 202 E CB 0.641 30.380 29.700 0.066 0.000 1.081 202 E HN 0.322 nan 8.360 nan 0.000 0.397 203 V N 5.697 125.612 119.914 0.001 0.000 2.380 203 V HA 0.142 4.252 4.120 -0.017 0.000 0.286 203 V C -0.427 175.683 176.094 0.027 0.000 1.015 203 V CA -0.763 61.522 62.300 -0.025 0.000 0.834 203 V CB 1.317 32.955 31.823 -0.310 0.000 1.009 203 V HN 0.904 nan 8.190 nan 0.000 0.428 204 E N 3.518 123.734 120.200 0.026 0.000 2.269 204 E HA -0.297 4.042 4.350 -0.017 0.000 0.223 204 E C 1.284 177.887 176.600 0.006 0.000 1.244 204 E CA 0.941 57.352 56.400 0.019 0.000 0.713 204 E CB -1.393 28.325 29.700 0.031 0.000 1.178 204 E HN 1.643 nan 8.360 nan 0.000 0.370 205 G N -0.738 108.058 108.800 -0.006 0.000 2.184 205 G HA2 -0.336 3.614 3.960 -0.017 0.000 0.264 205 G HA3 -0.336 3.614 3.960 -0.017 0.000 0.264 205 G C 0.348 175.219 174.900 -0.047 0.000 0.975 205 G CA 0.738 45.821 45.100 -0.028 0.000 0.642 205 G HN 0.375 nan 8.290 nan 0.000 0.536 206 T N 1.475 115.996 114.554 -0.055 0.000 2.779 206 T HA 0.608 4.948 4.350 -0.017 0.000 0.280 206 T C 0.105 174.651 174.700 -0.258 0.000 0.987 206 T CA 0.045 62.046 62.100 -0.165 0.000 0.966 206 T CB 1.707 70.480 68.868 -0.158 0.000 0.933 206 T HN 0.228 nan 8.240 nan 0.000 0.442 207 S N 2.796 118.255 115.700 -0.401 0.000 2.525 207 S HA 0.631 5.091 4.470 -0.017 0.000 0.278 207 S C -0.706 173.472 174.600 -0.703 0.000 1.234 207 S CA -0.576 57.358 58.200 -0.443 0.000 1.058 207 S CB 0.167 63.036 63.200 -0.552 0.000 0.983 207 S HN 0.478 nan 8.310 nan 0.000 0.495 208 F N 1.509 121.307 119.950 -0.253 0.000 2.522 208 F HA 0.478 4.994 4.527 -0.019 0.000 0.324 208 F C -0.108 175.640 175.800 -0.087 0.000 1.077 208 F CA -1.110 56.813 58.000 -0.129 0.000 0.944 208 F CB 1.050 40.086 39.000 0.060 0.000 1.175 208 F HN 0.311 nan 8.300 nan 0.000 0.468 209 L N 2.390 123.685 121.223 0.120 0.000 2.369 209 L HA 0.293 4.622 4.340 -0.017 0.000 0.279 209 L C 0.884 177.890 176.870 0.226 0.000 1.108 209 L CA 0.567 55.483 54.840 0.128 0.000 0.852 209 L CB 0.396 42.513 42.059 0.096 0.000 1.169 209 L HN 0.849 nan 8.230 nan 0.000 0.452 210 T N 0.593 115.311 114.554 0.272 0.000 2.971 210 T HA 0.556 4.895 4.350 -0.017 0.000 0.252 210 T C 0.594 175.477 174.700 0.306 0.000 1.022 210 T CA 0.201 62.453 62.100 0.254 0.000 0.980 210 T CB 0.352 69.352 68.868 0.220 0.000 1.044 210 T HN 0.699 nan 8.240 nan 0.000 0.501 211 G N 0.813 109.856 108.800 0.405 0.000 2.660 211 G HA2 0.578 4.527 3.960 -0.017 0.000 0.290 211 G HA3 0.578 4.527 3.960 -0.017 0.000 0.290 211 G C -1.886 173.226 174.900 0.354 0.000 1.432 211 G CA -0.894 44.457 45.100 0.417 0.000 0.807 211 G HN 0.165 nan 8.290 nan 0.000 0.485 212 I N 1.144 121.881 120.570 0.279 0.000 2.354 212 I HA 0.349 4.509 4.170 -0.017 0.000 0.292 212 I C 0.443 176.697 176.117 0.228 0.000 0.989 212 I CA -0.831 60.607 61.300 0.231 0.000 1.188 212 I CB 1.420 39.503 38.000 0.137 0.000 1.342 212 I HN 0.374 nan 8.210 nan 0.000 0.457 213 I N 4.661 125.378 120.570 0.244 0.000 2.742 213 I HA -0.109 4.050 4.170 -0.017 0.000 0.287 213 I C 1.314 177.423 176.117 -0.014 0.000 1.186 213 I CA 0.802 62.122 61.300 0.033 0.000 1.417 213 I CB 0.449 38.511 38.000 0.103 0.000 1.377 213 I HN 0.728 nan 8.210 nan 0.000 0.556 214 S N 7.545 123.157 115.700 -0.147 0.000 3.200 214 S HA 0.329 4.788 4.470 -0.017 0.000 0.209 214 S C -0.341 174.423 174.600 0.272 0.000 0.869 214 S CA -0.303 58.006 58.200 0.181 0.000 0.820 214 S CB 0.511 63.852 63.200 0.236 0.000 0.834 214 S HN 0.744 nan 8.310 nan 0.000 0.622 215 W N -0.027 121.157 121.300 -0.194 0.000 2.940 215 W HA 0.654 5.303 4.660 -0.018 0.000 0.394 215 W C -0.424 175.941 176.519 -0.256 0.000 1.155 215 W CA -0.444 56.739 57.345 -0.271 0.000 1.165 215 W CB 0.323 29.472 29.460 -0.518 0.000 1.492 215 W HN 0.670 nan 8.180 nan 0.000 0.593 216 G N 0.110 108.924 108.800 0.023 0.000 2.356 216 G HA2 0.387 4.336 3.960 -0.017 0.000 0.294 216 G HA3 0.387 4.336 3.960 -0.017 0.000 0.294 216 G C -1.933 173.031 174.900 0.107 0.000 1.423 216 G CA -0.916 44.112 45.100 -0.120 0.000 0.806 216 G HN 0.511 nan 8.290 nan 0.000 0.527 220 c N 4.136 122.774 118.600 0.062 0.000 3.727 220 c HA 0.444 5.003 4.570 -0.017 0.000 0.567 220 c C 0.620 174.733 174.090 0.038 0.000 1.054 220 c CA 0.111 56.483 56.329 0.072 0.000 1.087 220 c CB -2.359 40.231 42.510 0.134 0.000 1.365 220 c HN 0.661 nan 8.230 nan 0.000 0.635 221 M N 0.693 120.253 119.600 -0.066 0.000 2.542 221 M HA 0.053 4.523 4.480 -0.017 0.000 0.215 221 M C -0.931 175.306 176.300 -0.105 0.000 0.758 221 M CA -0.231 55.015 55.300 -0.090 0.000 0.878 221 M CB 0.327 32.853 32.600 -0.123 0.000 1.756 221 M HN 0.387 nan 8.290 nan 0.000 0.614 222 K N 2.639 122.993 120.400 -0.076 0.000 2.511 222 K HA 0.322 4.631 4.320 -0.017 0.000 0.280 222 K C 0.958 177.486 176.600 -0.121 0.000 1.008 222 K CA 2.185 58.426 56.287 -0.076 0.000 1.050 222 K CB 0.174 32.656 32.500 -0.031 0.000 0.889 222 K HN 1.077 nan 8.250 nan 0.000 0.484 223 G N 2.917 111.599 108.800 -0.195 0.000 2.179 223 G HA2 -0.206 3.744 3.960 -0.017 0.000 0.260 223 G HA3 -0.206 3.744 3.960 -0.017 0.000 0.260 223 G C -0.256 174.422 174.900 -0.370 0.000 0.977 223 G CA 0.172 45.139 45.100 -0.222 0.000 0.641 223 G HN 0.538 nan 8.290 nan 0.000 0.533 224 K N -0.460 119.666 120.400 -0.458 0.000 2.208 224 K HA 0.771 5.080 4.320 -0.017 0.000 0.247 224 K C -0.894 175.334 176.600 -0.620 0.000 0.953 224 K CA -0.620 55.443 56.287 -0.373 0.000 0.837 224 K CB 1.628 34.030 32.500 -0.162 0.000 1.131 224 K HN 0.182 nan 8.250 nan 0.000 0.431 225 Y N -1.433 118.855 120.300 -0.021 0.000 2.576 225 Y HA 0.402 4.942 4.550 -0.017 0.000 0.346 225 Y C 0.801 176.629 175.900 -0.121 0.000 1.018 225 Y CA -1.037 57.044 58.100 -0.032 0.000 1.050 225 Y CB 1.782 40.231 38.460 -0.019 0.000 1.280 225 Y HN 0.703 nan 8.280 nan 0.000 0.474 226 G N 1.463 110.320 108.800 0.096 0.000 2.442 226 G HA2 0.476 4.425 3.960 -0.017 0.000 0.249 226 G HA3 0.476 4.425 3.960 -0.017 0.000 0.249 226 G C -0.979 173.720 174.900 -0.334 0.000 1.263 226 G CA -0.198 44.811 45.100 -0.151 0.000 0.846 226 G HN 0.396 nan 8.290 nan 0.000 0.555 227 I N 1.087 121.167 120.570 -0.817 0.000 2.377 227 I HA 0.399 4.559 4.170 -0.017 0.000 0.293 227 I C -0.826 174.680 176.117 -1.019 0.000 0.987 227 I CA -0.557 60.191 61.300 -0.921 0.000 1.185 227 I CB 1.584 38.602 38.000 -1.637 0.000 1.341 227 I HN 0.370 nan 8.210 nan 0.000 0.455 228 Y N 2.423 122.299 120.300 -0.707 0.000 2.499 228 Y HA 0.497 5.036 4.550 -0.018 0.000 0.347 228 Y C 0.382 175.981 175.900 -0.502 0.000 0.987 228 Y CA -1.075 56.595 58.100 -0.716 0.000 1.044 228 Y CB 1.822 39.431 38.460 -1.417 0.000 1.245 228 Y HN 0.396 nan 8.280 nan 0.000 0.461 229 T N 2.692 117.217 114.554 -0.049 0.000 2.834 229 T HA 0.074 4.414 4.350 -0.017 0.000 0.298 229 T C 0.053 174.883 174.700 0.217 0.000 0.966 229 T CA -0.567 61.590 62.100 0.095 0.000 1.141 229 T CB 0.141 69.055 68.868 0.076 0.000 0.905 229 T HN 0.367 nan 8.240 nan 0.000 0.535 230 K N 3.872 124.473 120.400 0.335 0.000 2.237 230 K HA 0.128 4.437 4.320 -0.017 0.000 0.283 230 K C 1.053 177.878 176.600 0.376 0.000 1.080 230 K CA -0.283 56.255 56.287 0.420 0.000 0.965 230 K CB -0.079 32.608 32.500 0.312 0.000 1.098 230 K HN 0.389 nan 8.250 nan 0.000 0.434 231 V N 2.724 122.851 119.914 0.354 0.000 2.490 231 V HA -0.289 3.821 4.120 -0.017 0.000 0.250 231 V C 2.228 178.467 176.094 0.242 0.000 1.061 231 V CA 2.176 64.682 62.300 0.344 0.000 1.064 231 V CB -0.426 31.565 31.823 0.279 0.000 0.670 231 V HN 0.914 nan 8.190 nan 0.000 0.461 232 S N 0.703 116.477 115.700 0.124 0.000 2.387 232 S HA -0.266 4.194 4.470 -0.017 0.000 0.230 232 S C 1.984 176.565 174.600 -0.033 0.000 1.035 232 S CA 1.160 59.377 58.200 0.028 0.000 1.014 232 S CB -0.514 62.664 63.200 -0.037 0.000 0.836 232 S HN 0.540 nan 8.310 nan 0.000 0.466 233 R N 0.097 120.516 120.500 -0.134 0.000 2.241 233 R HA 0.020 4.350 4.340 -0.017 0.000 0.224 233 R C 0.732 176.684 176.300 -0.580 0.000 1.101 233 R CA 1.071 56.913 56.100 -0.431 0.000 0.995 233 R CB -0.554 29.308 30.300 -0.730 0.000 0.870 233 R HN 0.666 nan 8.270 nan 0.000 0.463 234 Y N -1.785 118.574 120.300 0.099 0.000 2.527 234 Y HA 0.150 4.687 4.550 -0.023 0.000 0.247 234 Y C 1.934 178.001 175.900 0.278 0.000 1.138 234 Y CA -0.437 57.773 58.100 0.184 0.000 1.228 234 Y CB 0.176 38.728 38.460 0.154 0.000 1.252 234 Y HN -0.298 nan 8.280 nan 0.000 0.531 235 V N 0.728 120.802 119.914 0.266 0.000 2.407 235 V HA -0.328 3.782 4.120 -0.017 0.000 0.248 235 V C 1.699 177.898 176.094 0.176 0.000 1.055 235 V CA 2.337 64.760 62.300 0.204 0.000 1.049 235 V CB -0.445 31.454 31.823 0.127 0.000 0.662 235 V HN 0.558 nan 8.190 nan 0.000 0.455 236 N N -1.455 117.347 118.700 0.170 0.000 2.120 236 N HA -0.249 4.480 4.740 -0.017 0.000 0.188 236 N C 1.719 177.346 175.510 0.195 0.000 1.024 236 N CA 1.577 54.714 53.050 0.144 0.000 0.852 236 N CB -0.239 38.321 38.487 0.122 0.000 1.003 236 N HN 0.676 nan 8.380 nan 0.000 0.424 237 W N 2.361 123.725 121.300 0.106 0.000 2.358 237 W HA -0.013 4.623 4.660 -0.040 0.000 0.303 237 W C 1.758 178.305 176.519 0.046 0.000 1.208 237 W CA 0.946 58.363 57.345 0.120 0.000 1.274 237 W CB -0.272 29.347 29.460 0.266 0.000 1.138 237 W HN -0.065 nan 8.180 nan 0.000 0.515 238 I N 0.745 121.372 120.570 0.095 0.000 2.142 238 I HA -0.321 3.838 4.170 -0.017 0.000 0.240 238 I C 2.343 178.304 176.117 -0.261 0.000 1.078 238 I CA 1.660 62.851 61.300 -0.182 0.000 1.343 238 I CB -0.701 37.328 38.000 0.049 0.000 1.046 238 I HN -0.146 nan 8.210 nan 0.000 0.405 239 K N 0.786 121.122 120.400 -0.107 0.000 2.044 239 K HA -0.260 4.049 4.320 -0.017 0.000 0.210 239 K C 2.034 178.525 176.600 -0.182 0.000 1.049 239 K CA 1.692 57.909 56.287 -0.116 0.000 0.927 239 K CB -0.255 32.226 32.500 -0.032 0.000 0.713 239 K HN 0.311 nan 8.250 nan 0.000 0.443 240 E N 0.333 120.431 120.200 -0.169 0.000 2.110 240 E HA -0.250 4.089 4.350 -0.017 0.000 0.193 240 E C 1.455 177.871 176.600 -0.307 0.000 0.988 240 E CA 1.381 57.673 56.400 -0.181 0.000 0.804 240 E CB 0.124 29.758 29.700 -0.109 0.000 0.745 240 E HN -0.004 nan 8.360 nan 0.000 0.458 241 K N -0.297 119.795 120.400 -0.513 0.000 2.228 241 K HA -0.016 4.293 4.320 -0.017 0.000 0.202 241 K C 1.702 177.699 176.600 -1.004 0.000 1.051 241 K CA 1.496 57.355 56.287 -0.714 0.000 0.960 241 K CB 0.193 32.089 32.500 -1.008 0.000 0.743 241 K HN 0.253 nan 8.250 nan 0.000 0.458 242 T N -2.265 111.711 114.554 -0.963 0.000 3.134 242 T HA 0.265 4.604 4.350 -0.017 0.000 0.260 242 T C 0.111 174.494 174.700 -0.529 0.000 1.027 242 T CA -0.548 60.772 62.100 -1.299 0.000 0.913 242 T CB -0.030 68.287 68.868 -0.919 0.000 1.046 242 T HN -0.151 nan 8.240 nan 0.000 0.553 243 K N 1.722 121.939 120.400 -0.305 0.000 2.489 243 K HA 0.267 4.577 4.320 -0.017 0.000 0.278 243 K C -0.210 176.401 176.600 0.019 0.000 1.000 243 K CA 0.055 56.280 56.287 -0.103 0.000 1.012 243 K CB 0.495 32.947 32.500 -0.081 0.000 0.903 243 K HN 0.359 nan 8.250 nan 0.000 0.485 244 L N 2.543 123.801 121.223 0.058 0.000 2.343 244 L HA 0.354 4.684 4.340 -0.017 0.000 0.275 244 L C 0.418 177.325 176.870 0.061 0.000 1.056 244 L CA -0.545 54.355 54.840 0.100 0.000 0.804 244 L CB 1.524 43.644 42.059 0.101 0.000 1.203 244 L HN 0.767 nan 8.230 nan 0.000 0.440 245 T N 0.000 114.592 114.554 0.063 0.000 3.816 245 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 245 T CA 0.000 62.125 62.100 0.042 0.000 1.349 245 T CB 0.000 68.890 68.868 0.037 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658