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 2zdk_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.093 176.117 -0.041 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.039 0.000 1.566 16 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 17 V N 4.268 124.175 119.914 -0.012 0.000 2.394 17 V HA 0.677 4.808 4.120 0.018 0.000 0.282 17 V C 1.129 177.225 176.094 0.003 0.000 1.031 17 V CA 0.564 62.858 62.300 -0.010 0.000 0.881 17 V CB 1.262 33.086 31.823 0.001 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.451 18 G N 3.646 112.444 108.800 -0.004 0.000 2.143 18 G HA2 -0.154 3.817 3.960 0.018 0.000 0.248 18 G HA3 -0.154 3.817 3.960 0.018 0.000 0.248 18 G C 0.479 175.394 174.900 0.025 0.000 0.991 18 G CA 0.264 45.364 45.100 -0.000 0.000 0.689 18 G HN 1.273 nan 8.290 nan 0.000 0.522 19 G N -0.700 108.114 108.800 0.023 0.000 2.782 19 G HA2 0.878 4.849 3.960 0.018 0.000 0.201 19 G HA3 0.878 4.849 3.960 0.018 0.000 0.201 19 G C -0.336 174.632 174.900 0.115 0.000 1.374 19 G CA -0.338 44.790 45.100 0.045 0.000 1.039 19 G HN 1.349 nan 8.290 nan 0.000 0.576 20 Y N -3.235 117.044 120.300 -0.035 0.000 2.615 20 Y HA 0.656 5.202 4.550 -0.006 0.000 0.341 20 Y C -0.183 175.689 175.900 -0.046 0.000 1.089 20 Y CA -1.420 56.659 58.100 -0.035 0.000 1.049 20 Y CB 0.480 38.923 38.460 -0.028 0.000 1.296 20 Y HN 0.423 nan 8.280 nan 0.000 0.470 21 T N 1.606 116.192 114.554 0.054 0.000 2.793 21 T HA 0.043 4.404 4.350 0.018 0.000 0.289 21 T C 0.848 175.547 174.700 -0.003 0.000 0.956 21 T CA -0.075 62.012 62.100 -0.022 0.000 1.177 21 T CB 0.134 69.022 68.868 0.032 0.000 0.897 21 T HN 0.905 nan 8.240 nan 0.000 0.533 22 c N 2.758 121.262 118.600 -0.160 0.000 2.429 22 c HA 0.330 4.911 4.570 0.018 0.000 0.277 22 c C 1.727 175.828 174.090 0.019 0.000 1.262 22 c CA 0.475 56.736 56.329 -0.113 0.000 1.733 22 c CB -1.663 40.720 42.510 -0.213 0.000 2.010 22 c HN 1.273 nan 8.230 nan 0.000 0.483 23 G N -0.596 108.201 108.800 -0.005 0.000 2.784 23 G HA2 0.386 4.357 3.960 0.018 0.000 0.686 23 G HA3 0.386 4.357 3.960 0.018 0.000 0.686 23 G C -0.435 174.462 174.900 -0.006 0.000 1.156 23 G CA -0.497 44.610 45.100 0.012 0.000 0.757 23 G HN 1.065 nan 8.290 nan 0.000 0.642 24 A N 1.433 124.259 122.820 0.010 0.000 2.561 24 A HA 0.505 4.836 4.320 0.018 0.000 0.251 24 A C 1.379 178.965 177.584 0.004 0.000 1.062 24 A CA 1.291 53.338 52.037 0.016 0.000 0.761 24 A CB -0.601 18.416 19.000 0.028 0.000 0.986 24 A HN 2.202 nan 8.150 nan 0.000 0.510 25 N N 0.376 119.074 118.700 -0.002 0.000 2.714 25 N HA -0.225 4.525 4.740 0.018 0.000 0.250 25 N C 0.733 176.218 175.510 -0.041 0.000 1.117 25 N CA 1.243 54.283 53.050 -0.016 0.000 0.719 25 N CB -1.614 36.876 38.487 0.006 0.000 1.081 25 N HN 0.936 nan 8.380 nan 0.000 0.557 26 T N -4.155 110.365 114.554 -0.056 0.000 3.113 26 T HA 0.200 4.561 4.350 0.018 0.000 0.256 26 T C 0.591 175.228 174.700 -0.106 0.000 1.131 26 T CA 0.376 62.446 62.100 -0.049 0.000 1.074 26 T CB 0.466 69.322 68.868 -0.021 0.000 0.944 26 T HN 0.070 nan 8.240 nan 0.000 0.516 27 V N 3.379 123.168 119.914 -0.209 0.000 2.320 27 V HA 0.286 4.417 4.120 0.018 0.000 0.257 27 V C -1.783 173.982 176.094 -0.548 0.000 0.996 27 V CA -1.547 60.470 62.300 -0.473 0.000 0.928 27 V CB 1.258 32.774 31.823 -0.512 0.000 1.169 27 V HN 0.164 nan 8.190 nan 0.000 0.475 28 P HA -0.097 nan 4.420 nan 0.000 0.233 28 P C 0.997 178.253 177.300 -0.075 0.000 1.167 28 P CA 0.917 63.939 63.100 -0.131 0.000 0.770 28 P CB 0.059 31.754 31.700 -0.008 0.000 0.837 29 Y N -1.239 119.086 120.300 0.043 0.000 2.523 29 Y HA 0.328 4.894 4.550 0.027 0.000 0.279 29 Y C 1.223 177.162 175.900 0.065 0.000 1.139 29 Y CA -0.906 57.225 58.100 0.052 0.000 1.296 29 Y CB -1.220 37.266 38.460 0.043 0.000 1.045 29 Y HN -0.157 nan 8.280 nan 0.000 0.538 30 Q N 2.953 122.632 119.800 -0.202 0.000 2.286 30 Q HA 0.357 4.708 4.340 0.018 0.000 0.267 30 Q C -0.409 175.682 176.000 0.152 0.000 1.028 30 Q CA -0.386 55.404 55.803 -0.021 0.000 0.901 30 Q CB 1.110 29.726 28.738 -0.202 0.000 1.183 30 Q HN 0.365 nan 8.270 nan 0.000 0.392 31 V N 1.384 121.426 119.914 0.214 0.000 2.919 31 V HA 0.839 4.970 4.120 0.018 0.000 0.316 31 V C -0.621 175.648 176.094 0.293 0.000 1.077 31 V CA -0.537 61.895 62.300 0.219 0.000 0.977 31 V CB 2.006 33.903 31.823 0.124 0.000 1.039 31 V HN 0.775 nan 8.190 nan 0.000 0.441 32 S N 3.535 119.314 115.700 0.132 0.000 2.451 32 S HA 0.682 5.162 4.470 0.018 0.000 0.301 32 S C -0.642 173.865 174.600 -0.154 0.000 1.116 32 S CA -0.776 57.425 58.200 0.000 0.000 1.093 32 S CB 0.559 63.564 63.200 -0.326 0.000 1.017 32 S HN 0.810 nan 8.310 nan 0.000 0.482 33 L N 5.190 126.203 121.223 -0.351 0.000 2.276 33 L HA 0.528 4.879 4.340 0.018 0.000 0.286 33 L C 0.726 177.244 176.870 -0.586 0.000 1.061 33 L CA -0.667 53.849 54.840 -0.540 0.000 0.807 33 L CB 0.809 42.329 42.059 -0.898 0.000 1.177 33 L HN 0.689 nan 8.230 nan 0.000 0.429 38 G N 0.541 109.090 108.800 -0.419 0.000 2.213 38 G HA2 -0.080 3.890 3.960 0.018 0.000 0.226 38 G HA3 -0.080 3.890 3.960 0.018 0.000 0.226 38 G C -0.205 174.670 174.900 -0.042 0.000 0.992 38 G CA 0.616 45.602 45.100 -0.190 0.000 0.632 38 G HN 1.954 nan 8.290 nan 0.000 0.511 39 Y N -2.222 118.060 120.300 -0.030 0.000 2.662 39 Y HA 0.686 5.246 4.550 0.017 0.000 0.334 39 Y C -0.375 175.553 175.900 0.046 0.000 1.185 39 Y CA -1.298 56.793 58.100 -0.015 0.000 1.074 39 Y CB 0.094 38.543 38.460 -0.018 0.000 1.330 39 Y HN 0.489 nan 8.280 nan 0.000 0.458 40 H N 2.344 121.440 119.070 0.044 0.000 2.848 40 H HA 0.332 4.901 4.556 0.020 0.000 0.341 40 H C -0.114 175.338 175.328 0.207 0.000 1.060 40 H CA 0.491 56.514 56.048 -0.041 0.000 1.444 40 H CB 0.628 30.294 29.762 -0.159 0.000 1.446 40 H HN 0.693 nan 8.280 nan 0.000 0.583 41 F N 0.925 120.591 119.950 -0.473 0.000 2.871 41 F HA 0.448 4.988 4.527 0.021 0.000 0.344 41 F C -0.715 174.855 175.800 -0.382 0.000 1.078 41 F CA -0.748 57.085 58.000 -0.278 0.000 1.149 41 F CB -0.040 38.948 39.000 -0.018 0.000 1.087 41 F HN 0.497 nan 8.300 nan 0.000 0.557 42 c N 0.612 118.554 118.600 -1.097 0.000 3.307 42 c HA 0.732 5.312 4.570 0.018 0.000 0.333 42 c C 0.618 174.492 174.090 -0.360 0.000 1.291 42 c CA -0.635 55.352 56.329 -0.569 0.000 1.273 42 c CB 1.131 43.351 42.510 -0.483 0.000 1.580 42 c HN 0.702 nan 8.230 nan 0.000 0.481 43 G N 0.105 108.904 108.800 -0.002 0.000 2.522 43 G HA2 0.770 4.741 3.960 0.018 0.000 0.304 43 G HA3 0.770 4.741 3.960 0.018 0.000 0.304 43 G C -0.152 174.773 174.900 0.042 0.000 1.210 43 G CA 0.336 45.525 45.100 0.150 0.000 0.960 43 G HN 1.436 nan 8.290 nan 0.000 0.497 44 G N -1.724 107.137 108.800 0.101 0.000 2.550 44 G HA2 0.534 4.505 3.960 0.018 0.000 0.293 44 G HA3 0.534 4.505 3.960 0.018 0.000 0.293 44 G C -1.361 173.625 174.900 0.144 0.000 1.402 44 G CA -0.342 44.811 45.100 0.088 0.000 0.784 44 G HN 0.867 nan 8.290 nan 0.000 0.482 45 S N -0.553 115.235 115.700 0.147 0.000 2.594 45 S HA 0.495 4.976 4.470 0.018 0.000 0.296 45 S C -0.799 173.903 174.600 0.170 0.000 1.124 45 S CA -0.483 57.834 58.200 0.195 0.000 1.011 45 S CB 1.703 65.004 63.200 0.168 0.000 1.016 45 S HN 0.707 nan 8.310 nan 0.000 0.485 46 L N 4.772 126.110 121.223 0.192 0.000 2.418 46 L HA 0.399 4.750 4.340 0.018 0.000 0.274 46 L C 0.616 177.572 176.870 0.142 0.000 1.135 46 L CA 0.348 55.285 54.840 0.162 0.000 0.870 46 L CB 0.100 42.252 42.059 0.155 0.000 1.154 46 L HN 0.814 nan 8.230 nan 0.000 0.462 47 I N 0.886 121.538 120.570 0.137 0.000 4.181 47 I HA 0.440 4.621 4.170 0.018 0.000 0.331 47 I C -0.041 176.137 176.117 0.102 0.000 1.312 47 I CA -0.165 61.194 61.300 0.098 0.000 1.146 47 I CB -0.003 38.042 38.000 0.075 0.000 1.074 47 I HN 0.685 nan 8.210 nan 0.000 0.402 48 N N -0.209 118.576 118.700 0.142 0.000 3.339 48 N HA 0.082 4.833 4.740 0.018 0.000 0.275 48 N C 0.403 175.990 175.510 0.129 0.000 1.514 48 N CA -0.060 53.066 53.050 0.128 0.000 0.879 48 N CB 0.402 38.969 38.487 0.133 0.000 1.557 48 N HN -0.106 nan 8.380 nan 0.000 0.524 49 S N -1.575 114.185 115.700 0.100 0.000 2.474 49 S HA -0.099 4.382 4.470 0.018 0.000 0.235 49 S C 0.700 175.322 174.600 0.037 0.000 0.997 49 S CA 1.011 59.249 58.200 0.064 0.000 0.949 49 S CB -0.490 62.737 63.200 0.044 0.000 0.766 49 S HN 0.594 nan 8.310 nan 0.000 0.517 50 Q N -1.200 118.634 119.800 0.056 0.000 2.246 50 Q HA 0.284 4.635 4.340 0.018 0.000 0.222 50 Q C -1.062 174.760 176.000 -0.297 0.000 0.851 50 Q CA -0.104 55.620 55.803 -0.130 0.000 0.945 50 Q CB 0.547 29.189 28.738 -0.160 0.000 1.122 50 Q HN 0.635 nan 8.270 nan 0.000 0.508 51 W N 0.091 121.396 121.300 0.008 0.000 3.022 51 W HA 0.526 5.196 4.660 0.016 0.000 0.335 51 W C -0.988 175.543 176.519 0.019 0.000 1.133 51 W CA -0.641 56.707 57.345 0.004 0.000 1.219 51 W CB 1.470 30.920 29.460 -0.016 0.000 1.409 51 W HN -0.370 nan 8.180 nan 0.000 0.507 52 V N 3.731 123.814 119.914 0.282 0.000 2.628 52 V HA 0.619 4.750 4.120 0.018 0.000 0.306 52 V C -0.396 175.817 176.094 0.199 0.000 1.045 52 V CA -1.134 61.281 62.300 0.192 0.000 0.905 52 V CB 1.692 33.586 31.823 0.119 0.000 0.997 52 V HN 0.364 nan 8.190 nan 0.000 0.436 53 V N 1.902 121.907 119.914 0.151 0.000 2.483 53 V HA 0.972 5.103 4.120 0.018 0.000 0.295 53 V C -0.278 175.875 176.094 0.099 0.000 1.035 53 V CA 0.062 62.441 62.300 0.133 0.000 0.896 53 V CB 1.556 33.451 31.823 0.120 0.000 0.986 53 V HN 0.885 nan 8.190 nan 0.000 0.447 54 S N 2.942 118.687 115.700 0.076 0.000 2.819 54 S HA 0.894 5.375 4.470 0.018 0.000 0.299 54 S C -0.194 174.389 174.600 -0.028 0.000 1.192 54 S CA -0.140 58.073 58.200 0.021 0.000 0.847 54 S CB 1.624 64.823 63.200 -0.001 0.000 1.224 54 S HN 1.905 nan 8.310 nan 0.000 0.537 55 A N 0.634 123.386 122.820 -0.113 0.000 2.316 55 A HA 0.724 5.055 4.320 0.018 0.000 0.284 55 A C 1.235 178.675 177.584 -0.239 0.000 1.115 55 A CA 0.206 52.124 52.037 -0.198 0.000 0.812 55 A CB 0.217 19.002 19.000 -0.360 0.000 1.064 55 A HN 1.363 nan 8.150 nan 0.000 0.489 56 A N 0.825 123.448 122.820 -0.328 0.000 2.019 56 A HA -0.162 4.169 4.320 0.018 0.000 0.219 56 A C 1.727 179.083 177.584 -0.380 0.000 1.164 56 A CA 1.777 53.500 52.037 -0.524 0.000 0.644 56 A CB -0.993 17.214 19.000 -1.322 0.000 0.805 56 A HN 1.075 nan 8.150 nan 0.000 0.449 57 H N -2.366 116.586 119.070 -0.197 0.000 2.559 57 H HA 0.002 4.569 4.556 0.018 0.000 0.273 57 H C 1.285 176.681 175.328 0.113 0.000 1.000 57 H CA 1.144 57.227 56.048 0.057 0.000 1.195 57 H CB -0.533 29.318 29.762 0.147 0.000 1.368 57 H HN 0.408 nan 8.280 nan 0.000 0.592 58 c N 1.062 119.583 118.600 -0.131 0.000 2.626 58 c HA 0.067 4.648 4.570 0.018 0.000 0.266 58 c C 0.982 175.181 174.090 0.181 0.000 1.317 58 c CA -0.640 55.733 56.329 0.073 0.000 1.716 58 c CB -2.195 40.302 42.510 -0.022 0.000 1.819 58 c HN 0.596 nan 8.230 nan 0.000 0.578 59 Y N 4.073 124.395 120.300 0.036 0.000 2.712 59 Y HA 0.312 4.873 4.550 0.018 0.000 0.333 59 Y C 0.453 176.363 175.900 0.016 0.000 1.225 59 Y CA 0.656 58.778 58.100 0.037 0.000 1.499 59 Y CB 0.112 38.580 38.460 0.012 0.000 1.288 59 Y HN 0.483 nan 8.280 nan 0.000 0.575 60 K N 2.561 122.292 120.400 -1.116 0.000 2.658 60 K HA 0.534 4.865 4.320 0.018 0.000 0.293 60 K C -1.353 174.710 176.600 -0.895 0.000 1.026 60 K CA -0.740 54.871 56.287 -1.127 0.000 0.871 60 K CB 0.725 32.835 32.500 -0.651 0.000 1.524 60 K HN 0.598 nan 8.250 nan 0.000 0.400 61 S N -0.712 114.664 115.700 -0.539 0.000 2.669 61 S HA 0.584 5.065 4.470 0.018 0.000 0.270 61 S C 0.909 175.391 174.600 -0.196 0.000 1.225 61 S CA 0.144 58.200 58.200 -0.240 0.000 0.991 61 S CB 0.723 63.862 63.200 -0.102 0.000 0.987 61 S HN 1.711 nan 8.310 nan 0.000 0.552 62 G N 0.368 109.100 108.800 -0.114 0.000 2.225 62 G HA2 -0.201 3.770 3.960 0.018 0.000 0.264 62 G HA3 -0.201 3.770 3.960 0.018 0.000 0.264 62 G C -0.169 174.668 174.900 -0.106 0.000 1.060 62 G CA 0.085 45.120 45.100 -0.107 0.000 0.833 62 G HN 0.796 nan 8.290 nan 0.000 0.498 63 I N 0.111 120.642 120.570 -0.065 0.000 2.428 63 I HA 0.288 4.469 4.170 0.018 0.000 0.289 63 I C 0.713 176.812 176.117 -0.031 0.000 1.019 63 I CA -0.203 61.094 61.300 -0.005 0.000 1.351 63 I CB 1.494 39.529 38.000 0.060 0.000 1.412 63 I HN 0.252 nan 8.210 nan 0.000 0.513 64 Q N 5.452 125.221 119.800 -0.051 0.000 2.307 64 Q HA 0.441 4.791 4.340 0.018 0.000 0.262 64 Q C -1.390 174.557 176.000 -0.088 0.000 0.961 64 Q CA -0.708 55.048 55.803 -0.078 0.000 0.882 64 Q CB 1.973 30.631 28.738 -0.132 0.000 1.264 64 Q HN 0.480 nan 8.270 nan 0.000 0.446 65 V N 4.936 124.820 119.914 -0.051 0.000 2.465 65 V HA 0.394 4.525 4.120 0.018 0.000 0.279 65 V C -0.084 176.011 176.094 0.002 0.000 1.045 65 V CA -0.292 61.986 62.300 -0.036 0.000 0.938 65 V CB 1.215 33.034 31.823 -0.007 0.000 0.986 65 V HN 0.721 nan 8.190 nan 0.000 0.467 66 R N 5.284 125.777 120.500 -0.011 0.000 2.337 66 R HA 0.579 4.930 4.340 0.018 0.000 0.319 66 R C -1.201 175.169 176.300 0.117 0.000 0.954 66 R CA -0.704 55.446 56.100 0.084 0.000 0.840 66 R CB 1.321 31.564 30.300 -0.095 0.000 1.164 66 R HN 0.443 nan 8.270 nan 0.000 0.472 70 E N 0.581 120.885 120.200 0.173 0.000 2.313 70 E HA 0.339 4.700 4.350 0.018 0.000 0.276 70 E C 0.116 176.906 176.600 0.316 0.000 1.031 70 E CA -0.109 56.416 56.400 0.210 0.000 0.857 70 E CB 2.493 32.270 29.700 0.129 0.000 1.040 70 E HN 0.237 nan 8.360 nan 0.000 0.408 71 D N 1.223 121.773 120.400 0.250 0.000 3.136 71 D HA -0.065 4.586 4.640 0.018 0.000 0.254 71 D C -0.013 176.495 176.300 0.347 0.000 1.563 71 D CA -0.066 54.106 54.000 0.286 0.000 1.225 71 D CB 0.228 41.112 40.800 0.140 0.000 1.079 71 D HN 0.244 nan 8.370 nan 0.000 0.314 72 N N 1.099 119.907 118.700 0.181 0.000 2.420 72 N HA 0.058 4.808 4.740 0.018 0.000 0.262 72 N C 1.078 176.603 175.510 0.025 0.000 1.144 72 N CA -0.005 53.123 53.050 0.130 0.000 0.952 72 N CB 0.566 39.102 38.487 0.082 0.000 1.081 72 N HN 0.425 nan 8.380 nan 0.000 0.480 73 I N 0.268 120.767 120.570 -0.119 0.000 3.428 73 I HA 0.121 4.301 4.170 0.018 0.000 0.286 73 I C 0.622 176.647 176.117 -0.154 0.000 1.287 73 I CA 0.275 61.395 61.300 -0.300 0.000 1.396 73 I CB -0.063 37.493 38.000 -0.741 0.000 1.062 73 I HN 0.207 nan 8.210 nan 0.000 0.471 74 N N 0.914 119.573 118.700 -0.068 0.000 2.236 74 N HA 0.244 4.994 4.740 0.018 0.000 0.196 74 N C -0.315 175.198 175.510 0.005 0.000 1.114 74 N CA 0.301 53.332 53.050 -0.030 0.000 0.859 74 N CB 1.628 40.107 38.487 -0.014 0.000 0.982 74 N HN 0.169 nan 8.380 nan 0.000 0.493 75 V N 1.155 121.080 119.914 0.019 0.000 2.638 75 V HA 0.317 4.448 4.120 0.018 0.000 0.306 75 V C 0.009 176.132 176.094 0.048 0.000 1.052 75 V CA -0.878 61.443 62.300 0.033 0.000 0.885 75 V CB 2.680 34.522 31.823 0.031 0.000 0.999 75 V HN -0.295 nan 8.190 nan 0.000 0.424 76 V N 4.384 124.328 119.914 0.050 0.000 2.405 76 V HA 0.204 4.335 4.120 0.018 0.000 0.264 76 V C 0.964 177.065 176.094 0.013 0.000 1.048 76 V CA 0.279 62.602 62.300 0.040 0.000 0.966 76 V CB 0.707 32.546 31.823 0.027 0.000 1.015 76 V HN 1.023 nan 8.190 nan 0.000 0.477 77 E N 3.423 123.629 120.200 0.009 0.000 2.473 77 E HA 0.279 4.640 4.350 0.018 0.000 0.204 77 E C 1.573 178.168 176.600 -0.009 0.000 0.994 77 E CA 0.630 57.035 56.400 0.007 0.000 0.945 77 E CB 0.852 30.567 29.700 0.024 0.000 0.990 77 E HN 1.017 nan 8.360 nan 0.000 0.493 78 G N 1.616 110.397 108.800 -0.033 0.000 2.229 78 G HA2 -0.210 3.761 3.960 0.018 0.000 0.189 78 G HA3 -0.210 3.761 3.960 0.018 0.000 0.189 78 G C 0.533 175.402 174.900 -0.053 0.000 1.000 78 G CA -0.033 45.040 45.100 -0.045 0.000 0.663 78 G HN 0.234 nan 8.290 nan 0.000 0.493 79 N N 0.423 119.097 118.700 -0.043 0.000 2.187 79 N HA 0.329 5.080 4.740 0.018 0.000 0.212 79 N C 0.004 175.481 175.510 -0.054 0.000 1.152 79 N CA -0.218 52.810 53.050 -0.037 0.000 0.872 79 N CB 0.653 39.136 38.487 -0.007 0.000 1.025 79 N HN 0.419 nan 8.380 nan 0.000 0.514 80 E N 1.136 121.271 120.200 -0.109 0.000 2.383 80 E HA 0.169 4.530 4.350 0.018 0.000 0.264 80 E C -0.356 176.101 176.600 -0.239 0.000 1.050 80 E CA 0.331 56.635 56.400 -0.160 0.000 0.896 80 E CB 0.687 30.182 29.700 -0.343 0.000 0.982 80 E HN 0.126 nan 8.360 nan 0.000 0.424 81 Q N 1.567 121.293 119.800 -0.123 0.000 2.321 81 Q HA 0.400 4.751 4.340 0.018 0.000 0.270 81 Q C -1.286 174.788 176.000 0.123 0.000 1.032 81 Q CA -0.653 55.097 55.803 -0.090 0.000 0.784 81 Q CB 1.287 30.015 28.738 -0.017 0.000 1.264 81 Q HN 0.360 nan 8.270 nan 0.000 0.448 82 F N 3.416 123.349 119.950 -0.028 0.000 2.402 82 F HA 0.556 5.092 4.527 0.016 0.000 0.355 82 F C -0.110 175.668 175.800 -0.037 0.000 1.123 82 F CA -1.236 56.742 58.000 -0.037 0.000 1.021 82 F CB 0.664 39.639 39.000 -0.040 0.000 1.160 82 F HN 0.331 nan 8.300 nan 0.000 0.451 83 I N 2.081 122.732 120.570 0.135 0.000 2.512 83 I HA 0.250 4.430 4.170 0.018 0.000 0.287 83 I C -0.162 175.960 176.117 0.007 0.000 1.069 83 I CA -0.574 60.755 61.300 0.049 0.000 1.056 83 I CB 2.112 40.124 38.000 0.020 0.000 1.229 83 I HN 0.329 nan 8.210 nan 0.000 0.429 84 S N 3.772 119.468 115.700 -0.008 0.000 2.572 84 S HA 0.418 4.898 4.470 0.018 0.000 0.279 84 S C 0.398 174.970 174.600 -0.047 0.000 1.341 84 S CA -0.652 57.531 58.200 -0.029 0.000 1.043 84 S CB 1.107 64.289 63.200 -0.029 0.000 0.887 84 S HN 0.693 nan 8.310 nan 0.000 0.516 85 A N 1.933 124.724 122.820 -0.048 0.000 2.401 85 A HA 0.410 4.741 4.320 0.018 0.000 0.259 85 A C 1.245 178.791 177.584 -0.064 0.000 1.103 85 A CA -0.275 51.725 52.037 -0.062 0.000 0.789 85 A CB 0.124 19.104 19.000 -0.032 0.000 1.035 85 A HN 0.906 nan 8.150 nan 0.000 0.491 86 S N 1.291 116.932 115.700 -0.098 0.000 2.470 86 S HA 0.164 4.645 4.470 0.018 0.000 0.222 86 S C 0.504 175.073 174.600 -0.052 0.000 1.024 86 S CA 0.620 58.772 58.200 -0.080 0.000 0.931 86 S CB -0.263 62.871 63.200 -0.110 0.000 0.791 86 S HN 0.906 nan 8.310 nan 0.000 0.513 87 K N -0.302 120.063 120.400 -0.058 0.000 2.575 87 K HA 0.667 4.998 4.320 0.018 0.000 0.279 87 K C -1.722 174.915 176.600 0.062 0.000 0.969 87 K CA -0.711 55.583 56.287 0.013 0.000 0.868 87 K CB 1.526 34.039 32.500 0.022 0.000 1.457 87 K HN -0.055 nan 8.250 nan 0.000 0.426 88 S N 1.117 116.901 115.700 0.140 0.000 2.536 88 S HA 0.619 5.099 4.470 0.018 0.000 0.287 88 S C -0.878 173.835 174.600 0.190 0.000 1.101 88 S CA -0.825 57.497 58.200 0.204 0.000 0.950 88 S CB 0.884 64.268 63.200 0.307 0.000 1.056 88 S HN 0.521 nan 8.310 nan 0.000 0.481 89 I N 2.414 123.114 120.570 0.216 0.000 2.517 89 I HA 0.286 4.467 4.170 0.018 0.000 0.280 89 I C -0.774 175.490 176.117 0.246 0.000 1.061 89 I CA -0.695 60.725 61.300 0.201 0.000 1.091 89 I CB 1.609 39.735 38.000 0.209 0.000 1.205 89 I HN 0.257 nan 8.210 nan 0.000 0.459 90 V N 4.983 124.971 119.914 0.124 0.000 2.686 90 V HA 0.086 4.217 4.120 0.018 0.000 0.295 90 V C 0.757 176.924 176.094 0.121 0.000 1.055 90 V CA -0.320 62.022 62.300 0.069 0.000 1.050 90 V CB 0.905 32.679 31.823 -0.082 0.000 0.984 90 V HN 0.606 nan 8.190 nan 0.000 0.482 91 H N 7.942 126.958 119.070 -0.090 0.000 3.064 91 H HA 0.009 4.576 4.556 0.018 0.000 0.329 91 H C -1.436 173.808 175.328 -0.141 0.000 1.020 91 H CA -0.842 54.977 56.048 -0.381 0.000 1.402 91 H CB 1.566 30.921 29.762 -0.679 0.000 1.379 91 H HN 0.422 nan 8.280 nan 0.000 0.594 92 P HA -0.074 nan 4.420 nan 0.000 0.222 92 P C 0.699 177.985 177.300 -0.022 0.000 1.147 92 P CA 0.827 63.826 63.100 -0.168 0.000 0.790 92 P CB 0.404 31.978 31.700 -0.210 0.000 0.780 93 S N -1.974 113.788 115.700 0.103 0.000 2.557 93 S HA 0.065 4.546 4.470 0.018 0.000 0.223 93 S C 0.386 175.101 174.600 0.192 0.000 0.969 93 S CA -0.636 57.666 58.200 0.171 0.000 0.927 93 S CB -0.887 62.435 63.200 0.204 0.000 0.806 93 S HN 0.207 nan 8.310 nan 0.000 0.489 94 Y N 3.554 123.900 120.300 0.077 0.000 2.717 94 Y HA 0.067 4.628 4.550 0.019 0.000 0.330 94 Y C 0.295 176.196 175.900 0.002 0.000 1.217 94 Y CA 0.147 58.256 58.100 0.016 0.000 1.506 94 Y CB 0.321 38.787 38.460 0.009 0.000 1.268 94 Y HN 0.068 nan 8.280 nan 0.000 0.561 95 N N 3.876 122.260 118.700 -0.526 0.000 2.518 95 N HA 0.039 4.790 4.740 0.018 0.000 0.254 95 N C 0.231 175.214 175.510 -0.879 0.000 0.979 95 N CA 0.172 52.886 53.050 -0.560 0.000 0.930 95 N CB 1.493 39.823 38.487 -0.262 0.000 1.152 95 N HN 0.822 nan 8.380 nan 0.000 0.505 96 S N 3.112 118.258 115.700 -0.922 0.000 2.474 96 S HA -0.063 4.418 4.470 0.018 0.000 0.235 96 S C 1.128 175.544 174.600 -0.307 0.000 0.997 96 S CA 0.636 58.476 58.200 -0.600 0.000 0.949 96 S CB 0.030 63.073 63.200 -0.260 0.000 0.766 96 S HN 0.497 nan 8.310 nan 0.000 0.517 97 N N 1.816 120.348 118.700 -0.280 0.000 2.250 97 N HA -0.003 4.747 4.740 0.018 0.000 0.181 97 N C 1.755 177.115 175.510 -0.251 0.000 1.017 97 N CA 1.875 54.797 53.050 -0.212 0.000 0.866 97 N CB -0.457 37.930 38.487 -0.166 0.000 0.985 97 N HN 0.833 nan 8.380 nan 0.000 0.429 98 T N -2.207 112.187 114.554 -0.267 0.000 2.985 98 T HA 0.299 4.660 4.350 0.018 0.000 0.254 98 T C 0.916 175.428 174.700 -0.313 0.000 1.021 98 T CA -0.207 61.721 62.100 -0.288 0.000 0.957 98 T CB 0.219 68.974 68.868 -0.189 0.000 1.047 98 T HN 0.102 nan 8.240 nan 0.000 0.511 99 L N 0.413 121.497 121.223 -0.232 0.000 4.179 99 L HA -0.182 4.169 4.340 0.018 0.000 0.418 99 L C 0.147 177.085 176.870 0.113 0.000 1.168 99 L CA 0.109 54.943 54.840 -0.012 0.000 0.972 99 L CB -2.293 39.747 42.059 -0.032 0.000 2.005 99 L HN 0.383 nan 8.230 nan 0.000 0.935 100 N N 2.320 121.038 118.700 0.030 0.000 2.454 100 N HA 0.043 4.794 4.740 0.018 0.000 0.260 100 N C 0.726 176.309 175.510 0.120 0.000 1.218 100 N CA 0.758 53.853 53.050 0.074 0.000 0.904 100 N CB 0.235 38.735 38.487 0.021 0.000 1.065 100 N HN 0.259 nan 8.380 nan 0.000 0.462 101 N N 1.155 119.920 118.700 0.107 0.000 2.756 101 N HA -0.227 4.524 4.740 0.018 0.000 0.248 101 N C -1.316 174.175 175.510 -0.032 0.000 1.062 101 N CA 0.445 53.468 53.050 -0.044 0.000 0.696 101 N CB -1.041 37.370 38.487 -0.126 0.000 0.946 101 N HN 0.649 nan 8.380 nan 0.000 0.548 102 D N 1.360 121.779 120.400 0.031 0.000 2.551 102 D HA 0.470 5.121 4.640 0.018 0.000 0.223 102 D C 0.004 176.197 176.300 -0.177 0.000 1.144 102 D CA 0.051 54.054 54.000 0.005 0.000 1.025 102 D CB -0.143 40.784 40.800 0.211 0.000 1.085 102 D HN 0.496 nan 8.370 nan 0.000 0.506 103 I N 2.006 122.399 120.570 -0.295 0.000 2.775 103 I HA 0.406 4.587 4.170 0.018 0.000 0.295 103 I C -1.939 174.126 176.117 -0.087 0.000 1.287 103 I CA -0.804 60.359 61.300 -0.228 0.000 1.029 103 I CB 1.763 39.513 38.000 -0.416 0.000 1.282 103 I HN 0.157 nan 8.210 nan 0.000 0.426 104 M N 7.267 126.908 119.600 0.069 0.000 2.470 104 M HA 0.558 5.049 4.480 0.018 0.000 0.285 104 M C -2.245 174.204 176.300 0.250 0.000 1.213 104 M CA -0.616 54.795 55.300 0.185 0.000 0.901 104 M CB 2.355 35.010 32.600 0.091 0.000 1.718 104 M HN 0.525 nan 8.290 nan 0.000 0.469 105 L N 4.571 125.968 121.223 0.291 0.000 2.329 105 L HA 0.651 5.002 4.340 0.018 0.000 0.279 105 L C -1.147 175.931 176.870 0.347 0.000 1.014 105 L CA -0.622 54.385 54.840 0.279 0.000 0.814 105 L CB 2.049 44.177 42.059 0.116 0.000 1.257 105 L HN 0.643 nan 8.230 nan 0.000 0.424 106 I N 3.058 123.832 120.570 0.340 0.000 2.466 106 I HA 0.361 4.542 4.170 0.018 0.000 0.289 106 I C -0.416 175.693 176.117 -0.013 0.000 1.026 106 I CA -0.641 60.762 61.300 0.171 0.000 1.078 106 I CB 2.070 40.131 38.000 0.102 0.000 1.249 106 I HN 0.496 nan 8.210 nan 0.000 0.429 107 K N 6.639 126.828 120.400 -0.353 0.000 2.159 107 K HA 0.588 4.919 4.320 0.018 0.000 0.266 107 K C -0.952 175.386 176.600 -0.436 0.000 0.975 107 K CA -0.625 55.139 56.287 -0.871 0.000 0.865 107 K CB 1.237 32.985 32.500 -1.254 0.000 1.087 107 K HN 0.548 nan 8.250 nan 0.000 0.446 108 L N 4.113 125.095 121.223 -0.402 0.000 2.349 108 L HA 0.152 4.503 4.340 0.018 0.000 0.275 108 L C 1.723 178.471 176.870 -0.203 0.000 1.115 108 L CA -0.122 54.587 54.840 -0.218 0.000 0.820 108 L CB 1.040 43.008 42.059 -0.151 0.000 1.135 108 L HN 0.870 nan 8.230 nan 0.000 0.445 109 K N 2.119 122.441 120.400 -0.131 0.000 2.209 109 K HA -0.050 4.281 4.320 0.018 0.000 0.204 109 K C 0.889 177.438 176.600 -0.086 0.000 1.048 109 K CA 1.488 57.713 56.287 -0.103 0.000 0.940 109 K CB -0.404 32.056 32.500 -0.067 0.000 0.729 109 K HN 0.790 nan 8.250 nan 0.000 0.451 110 S N -1.779 113.876 115.700 -0.075 0.000 2.548 110 S HA 0.727 5.208 4.470 0.018 0.000 0.286 110 S C -0.124 174.442 174.600 -0.058 0.000 1.098 110 S CA -0.490 57.675 58.200 -0.057 0.000 0.930 110 S CB 1.788 64.967 63.200 -0.035 0.000 1.070 110 S HN 0.814 nan 8.310 nan 0.000 0.480 111 A N 1.721 124.513 122.820 -0.046 0.000 2.511 111 A HA 0.618 4.948 4.320 0.018 0.000 0.242 111 A C 0.840 178.414 177.584 -0.017 0.000 1.069 111 A CA 0.000 52.017 52.037 -0.033 0.000 0.763 111 A CB -0.655 18.336 19.000 -0.015 0.000 1.001 111 A HN 1.697 nan 8.150 nan 0.000 0.498 112 A N 2.341 125.157 122.820 -0.007 0.000 2.445 112 A HA 0.455 4.786 4.320 0.018 0.000 0.242 112 A C 0.866 178.456 177.584 0.009 0.000 1.075 112 A CA 0.443 52.484 52.037 0.007 0.000 0.777 112 A CB 0.023 19.037 19.000 0.022 0.000 1.013 112 A HN 1.389 nan 8.150 nan 0.000 0.493 113 S N 2.237 117.940 115.700 0.006 0.000 2.405 113 S HA 0.388 4.869 4.470 0.018 0.000 0.291 113 S C -0.092 174.517 174.600 0.014 0.000 1.137 113 S CA -0.473 57.731 58.200 0.006 0.000 1.061 113 S CB -0.971 62.227 63.200 -0.003 0.000 1.001 113 S HN 0.474 nan 8.310 nan 0.000 0.507 114 L N 5.684 126.920 121.223 0.021 0.000 2.380 114 L HA 0.445 4.795 4.340 0.018 0.000 0.273 114 L C 0.394 177.278 176.870 0.024 0.000 1.138 114 L CA -0.485 54.372 54.840 0.029 0.000 0.832 114 L CB 0.423 42.504 42.059 0.036 0.000 1.124 114 L HN 0.813 nan 8.230 nan 0.000 0.454 115 N N -1.031 117.685 118.700 0.026 0.000 3.277 115 N HA 0.151 4.902 4.740 0.018 0.000 0.278 115 N C 0.140 175.666 175.510 0.026 0.000 1.544 115 N CA -0.282 52.781 53.050 0.021 0.000 0.869 115 N CB 0.664 39.158 38.487 0.012 0.000 1.584 115 N HN 0.296 nan 8.380 nan 0.000 0.564 116 S N -1.255 114.458 115.700 0.022 0.000 2.515 116 S HA 0.032 4.512 4.470 0.018 0.000 0.231 116 S C 0.915 175.530 174.600 0.024 0.000 0.987 116 S CA 0.339 58.554 58.200 0.025 0.000 0.936 116 S CB -0.437 62.775 63.200 0.020 0.000 0.766 116 S HN 0.561 nan 8.310 nan 0.000 0.528 117 R N 0.053 120.566 120.500 0.020 0.000 2.365 117 R HA 0.340 4.691 4.340 0.018 0.000 0.223 117 R C -0.752 175.562 176.300 0.024 0.000 0.899 117 R CA 0.133 56.243 56.100 0.017 0.000 1.059 117 R CB 0.908 31.216 30.300 0.013 0.000 1.086 117 R HN 0.280 nan 8.270 nan 0.000 0.522 118 V N 1.256 121.191 119.914 0.034 0.000 2.501 118 V HA 0.552 4.683 4.120 0.018 0.000 0.277 118 V C -0.825 175.306 176.094 0.062 0.000 1.004 118 V CA -0.729 61.600 62.300 0.047 0.000 0.862 118 V CB 1.302 33.148 31.823 0.039 0.000 1.035 118 V HN 0.189 nan 8.190 nan 0.000 0.448 119 A N 3.078 125.951 122.820 0.088 0.000 2.539 119 A HA 0.950 5.280 4.320 0.018 0.000 0.296 119 A C -0.057 177.618 177.584 0.152 0.000 1.073 119 A CA -0.361 51.739 52.037 0.105 0.000 0.700 119 A CB 2.042 21.104 19.000 0.104 0.000 1.296 119 A HN 0.913 nan 8.150 nan 0.000 0.405 120 S N 0.223 115.997 115.700 0.123 0.000 2.632 120 S HA 0.660 5.141 4.470 0.018 0.000 0.271 120 S C -0.217 174.441 174.600 0.096 0.000 1.260 120 S CA -0.325 57.947 58.200 0.120 0.000 1.010 120 S CB 0.986 64.236 63.200 0.084 0.000 0.965 120 S HN 1.274 nan 8.310 nan 0.000 0.534 121 I N 1.384 121.971 120.570 0.028 0.000 2.377 121 I HA 0.460 4.640 4.170 0.018 0.000 0.293 121 I C 0.238 176.306 176.117 -0.083 0.000 0.987 121 I CA -0.143 61.072 61.300 -0.141 0.000 1.185 121 I CB 1.771 39.481 38.000 -0.483 0.000 1.341 121 I HN 0.807 nan 8.210 nan 0.000 0.455 122 S N 6.447 122.099 115.700 -0.080 0.000 2.560 122 S HA 0.361 4.842 4.470 0.018 0.000 0.284 122 S C -0.023 174.547 174.600 -0.049 0.000 1.327 122 S CA -0.408 57.763 58.200 -0.048 0.000 1.055 122 S CB 0.027 63.202 63.200 -0.042 0.000 0.868 122 S HN 0.523 nan 8.310 nan 0.000 0.506 123 L N 5.850 127.059 121.223 -0.023 0.000 2.417 123 L HA 0.341 4.692 4.340 0.018 0.000 0.268 123 L C -1.925 174.939 176.870 -0.010 0.000 1.158 123 L CA -2.041 52.795 54.840 -0.007 0.000 0.819 123 L CB 0.290 42.353 42.059 0.006 0.000 1.112 123 L HN 0.475 nan 8.230 nan 0.000 0.458 124 P HA 0.055 nan 4.420 nan 0.000 0.271 124 P C -0.273 177.023 177.300 -0.007 0.000 1.216 124 P CA -0.249 62.844 63.100 -0.011 0.000 0.776 124 P CB 0.806 32.501 31.700 -0.008 0.000 0.881 128 c N 1.424 119.990 118.600 -0.056 0.000 2.640 128 c HA 0.866 5.447 4.570 0.018 0.000 0.330 128 c C 1.362 175.385 174.090 -0.112 0.000 1.416 128 c CA 0.356 56.632 56.329 -0.089 0.000 2.396 128 c CB -0.214 42.241 42.510 -0.092 0.000 2.330 128 c HN 1.178 nan 8.230 nan 0.000 0.704 129 A N 0.751 123.468 122.820 -0.173 0.000 2.337 129 A HA 0.733 5.064 4.320 0.018 0.000 0.331 129 A C 0.106 177.584 177.584 -0.177 0.000 1.137 129 A CA -0.201 51.733 52.037 -0.171 0.000 0.807 129 A CB 0.766 19.641 19.000 -0.209 0.000 1.250 129 A HN 1.073 nan 8.150 nan 0.000 0.468 133 G N 0.520 109.288 108.800 -0.054 0.000 2.217 133 G HA2 -0.100 3.871 3.960 0.018 0.000 0.246 133 G HA3 -0.100 3.871 3.960 0.018 0.000 0.246 133 G C 0.510 175.379 174.900 -0.052 0.000 0.990 133 G CA 0.670 45.742 45.100 -0.048 0.000 0.627 133 G HN 1.710 nan 8.290 nan 0.000 0.522 134 T N 3.013 117.527 114.554 -0.066 0.000 2.888 134 T HA 0.430 4.791 4.350 0.018 0.000 0.301 134 T C 0.357 175.021 174.700 -0.059 0.000 1.001 134 T CA 0.126 62.187 62.100 -0.065 0.000 1.147 134 T CB 1.204 70.019 68.868 -0.088 0.000 0.931 134 T HN 0.273 nan 8.240 nan 0.000 0.541 135 Q N 1.655 121.432 119.800 -0.038 0.000 2.288 135 Q HA 0.356 4.707 4.340 0.018 0.000 0.254 135 Q C -0.389 175.597 176.000 -0.023 0.000 0.932 135 Q CA -0.120 55.669 55.803 -0.024 0.000 0.902 135 Q CB 1.082 29.822 28.738 0.003 0.000 1.203 135 Q HN 0.720 nan 8.270 nan 0.000 0.415 136 c N 1.746 120.334 118.600 -0.021 0.000 2.913 136 c HA 0.643 5.224 4.570 0.018 0.000 0.322 136 c C -0.448 173.648 174.090 0.011 0.000 1.292 136 c CA -0.848 55.470 56.329 -0.018 0.000 1.649 136 c CB 1.437 43.920 42.510 -0.045 0.000 2.139 136 c HN 0.748 nan 8.230 nan 0.000 0.475 137 L N 2.263 123.499 121.223 0.022 0.000 2.305 137 L HA 0.712 5.063 4.340 0.018 0.000 0.284 137 L C -0.802 176.078 176.870 0.017 0.000 1.013 137 L CA -0.027 54.839 54.840 0.042 0.000 0.819 137 L CB 0.454 42.562 42.059 0.081 0.000 1.227 137 L HN 0.564 nan 8.230 nan 0.000 0.417 138 I N 4.142 124.705 120.570 -0.012 0.000 2.441 138 I HA 0.662 4.843 4.170 0.018 0.000 0.295 138 I C -0.292 175.789 176.117 -0.061 0.000 0.994 138 I CA -0.395 60.888 61.300 -0.028 0.000 1.144 138 I CB 1.880 39.855 38.000 -0.041 0.000 1.314 138 I HN 0.714 nan 8.210 nan 0.000 0.445 139 S N 3.165 118.825 115.700 -0.066 0.000 2.579 139 S HA 1.003 5.484 4.470 0.018 0.000 0.272 139 S C -0.514 173.975 174.600 -0.185 0.000 1.141 139 S CA -0.752 57.339 58.200 -0.181 0.000 0.843 139 S CB 2.475 65.533 63.200 -0.237 0.000 1.122 139 S HN 1.149 nan 8.310 nan 0.000 0.468 140 G N -0.272 108.333 108.800 -0.325 0.000 2.313 140 G HA2 0.399 4.369 3.960 0.018 0.000 0.296 140 G HA3 0.399 4.369 3.960 0.018 0.000 0.296 140 G C -1.525 173.157 174.900 -0.363 0.000 1.356 140 G CA -0.785 44.148 45.100 -0.278 0.000 0.833 140 G HN 0.632 nan 8.290 nan 0.000 0.552 141 W N 1.236 122.507 121.300 -0.048 0.000 3.067 141 W HA 0.410 5.081 4.660 0.020 0.000 0.417 141 W C 0.996 177.531 176.519 0.027 0.000 1.029 141 W CA -0.088 57.189 57.345 -0.114 0.000 1.992 141 W CB 0.830 30.045 29.460 -0.409 0.000 1.122 141 W HN 0.797 nan 8.180 nan 0.000 0.681 142 G N 1.058 109.995 108.800 0.228 0.000 2.563 142 G HA2 -0.026 3.945 3.960 0.018 0.000 0.283 142 G HA3 -0.026 3.945 3.960 0.018 0.000 0.283 142 G C 0.012 174.793 174.900 -0.199 0.000 1.309 142 G CA -0.447 44.761 45.100 0.181 0.000 1.022 142 G HN -0.061 nan 8.290 nan 0.000 0.501 143 N N -0.840 117.544 118.700 -0.526 0.000 2.353 143 N HA -0.004 4.747 4.740 0.018 0.000 0.248 143 N C 1.445 176.784 175.510 -0.284 0.000 1.240 143 N CA 0.846 53.481 53.050 -0.690 0.000 0.862 143 N CB 0.961 39.132 38.487 -0.526 0.000 1.086 143 N HN 0.476 nan 8.380 nan 0.000 0.453 144 T N -1.567 112.852 114.554 -0.224 0.000 3.054 144 T HA 0.294 4.655 4.350 0.018 0.000 0.255 144 T C 0.609 175.265 174.700 -0.074 0.000 1.035 144 T CA 0.099 62.133 62.100 -0.109 0.000 0.941 144 T CB -0.175 68.649 68.868 -0.073 0.000 1.026 144 T HN 0.572 nan 8.240 nan 0.000 0.533 145 K N 0.665 121.016 120.400 -0.082 0.000 2.164 145 K HA 0.754 5.085 4.320 0.018 0.000 0.258 145 K C 1.018 177.601 176.600 -0.027 0.000 0.951 145 K CA -0.219 56.044 56.287 -0.040 0.000 0.844 145 K CB 1.428 33.911 32.500 -0.028 0.000 1.099 145 K HN 0.023 nan 8.250 nan 0.000 0.435 146 S N 0.055 115.749 115.700 -0.009 0.000 2.436 146 S HA 0.045 4.525 4.470 0.018 0.000 0.228 146 S C 0.719 175.325 174.600 0.010 0.000 1.014 146 S CA 1.386 59.588 58.200 0.004 0.000 0.950 146 S CB -0.013 63.192 63.200 0.008 0.000 0.784 146 S HN 0.936 nan 8.310 nan 0.000 0.504 147 S N -0.288 115.417 115.700 0.008 0.000 2.733 147 S HA 0.618 5.099 4.470 0.018 0.000 0.294 147 S C -0.064 174.544 174.600 0.013 0.000 1.149 147 S CA 0.223 58.430 58.200 0.013 0.000 1.034 147 S CB 0.581 63.789 63.200 0.013 0.000 1.015 147 S HN 1.038 nan 8.310 nan 0.000 0.486 148 G N 3.083 111.894 108.800 0.019 0.000 2.545 148 G HA2 -0.026 3.945 3.960 0.018 0.000 0.216 148 G HA3 -0.026 3.945 3.960 0.018 0.000 0.216 148 G C -0.599 174.316 174.900 0.026 0.000 1.314 148 G CA -0.259 44.857 45.100 0.026 0.000 0.906 148 G HN 1.199 nan 8.290 nan 0.000 0.563 149 T N 0.105 114.682 114.554 0.039 0.000 2.991 149 T HA 0.674 5.035 4.350 0.018 0.000 0.303 149 T C -0.743 173.995 174.700 0.064 0.000 1.015 149 T CA 0.444 62.578 62.100 0.056 0.000 1.007 149 T CB 1.565 70.525 68.868 0.152 0.000 1.034 149 T HN 1.509 nan 8.240 nan 0.000 0.446 150 S N 2.662 118.355 115.700 -0.013 0.000 2.668 150 S HA 0.630 5.111 4.470 0.018 0.000 0.277 150 S C -1.799 172.772 174.600 -0.048 0.000 1.170 150 S CA -0.573 57.651 58.200 0.040 0.000 0.994 150 S CB 0.539 63.749 63.200 0.017 0.000 1.051 150 S HN 0.537 nan 8.310 nan 0.000 0.484 151 Y N 4.687 125.018 120.300 0.051 0.000 2.330 151 Y HA 0.524 5.084 4.550 0.017 0.000 0.336 151 Y C -1.617 174.321 175.900 0.062 0.000 1.036 151 Y CA -1.538 56.601 58.100 0.065 0.000 1.125 151 Y CB 1.183 39.687 38.460 0.073 0.000 1.194 151 Y HN 0.519 nan 8.280 nan 0.000 0.469 152 P HA 0.195 nan 4.420 nan 0.000 0.278 152 P C -0.586 176.825 177.300 0.184 0.000 1.266 152 P CA -0.265 62.916 63.100 0.134 0.000 0.807 152 P CB 1.700 33.449 31.700 0.081 0.000 1.094 153 D N -1.005 119.487 120.400 0.153 0.000 2.449 153 D HA 0.073 4.724 4.640 0.018 0.000 0.210 153 D C 0.608 177.073 176.300 0.275 0.000 1.094 153 D CA 0.365 54.465 54.000 0.167 0.000 0.846 153 D CB 0.562 41.413 40.800 0.086 0.000 1.003 153 D HN 0.217 nan 8.370 nan 0.000 0.504 154 V N -0.298 119.758 119.914 0.238 0.000 2.863 154 V HA 0.402 4.533 4.120 0.018 0.000 0.307 154 V C 0.268 176.410 176.094 0.080 0.000 1.061 154 V CA -1.166 61.278 62.300 0.240 0.000 1.024 154 V CB 1.564 33.449 31.823 0.103 0.000 1.049 154 V HN -0.150 nan 8.190 nan 0.000 0.471 155 L N 3.267 124.404 121.223 -0.143 0.000 2.453 155 L HA 0.395 4.746 4.340 0.018 0.000 0.272 155 L C 0.241 176.840 176.870 -0.452 0.000 1.182 155 L CA 0.629 55.026 54.840 -0.738 0.000 0.858 155 L CB -0.023 41.566 42.059 -0.783 0.000 1.120 155 L HN 0.755 nan 8.230 nan 0.000 0.474 156 K N 3.966 124.078 120.400 -0.479 0.000 2.156 156 K HA 0.531 4.861 4.320 0.018 0.000 0.250 156 K C -1.092 175.246 176.600 -0.437 0.000 0.955 156 K CA -0.445 55.620 56.287 -0.369 0.000 0.855 156 K CB 1.691 34.042 32.500 -0.248 0.000 1.101 156 K HN 0.582 nan 8.250 nan 0.000 0.434 157 c N 1.739 119.982 118.600 -0.595 0.000 2.634 157 c HA 0.670 5.251 4.570 0.018 0.000 0.313 157 c C -0.929 172.823 174.090 -0.563 0.000 1.198 157 c CA -0.821 55.110 56.329 -0.663 0.000 1.605 157 c CB 1.184 43.136 42.510 -0.932 0.000 2.196 157 c HN 0.741 nan 8.230 nan 0.000 0.486 158 L N 2.970 124.072 121.223 -0.202 0.000 2.470 158 L HA 0.498 4.849 4.340 0.018 0.000 0.268 158 L C -0.516 176.429 176.870 0.125 0.000 0.964 158 L CA -0.228 54.632 54.840 0.034 0.000 0.839 158 L CB 1.079 43.168 42.059 0.050 0.000 1.276 158 L HN 0.695 nan 8.230 nan 0.000 0.403 159 K N 4.303 124.845 120.400 0.236 0.000 2.258 159 K HA 0.814 5.145 4.320 0.018 0.000 0.284 159 K C -1.190 175.544 176.600 0.224 0.000 1.051 159 K CA -0.003 56.399 56.287 0.192 0.000 0.923 159 K CB 0.910 33.524 32.500 0.191 0.000 1.046 159 K HN 0.797 nan 8.250 nan 0.000 0.474 160 A N 5.789 128.669 122.820 0.100 0.000 2.488 160 A HA 0.530 4.861 4.320 0.018 0.000 0.298 160 A C -2.862 174.646 177.584 -0.127 0.000 1.044 160 A CA -1.443 50.575 52.037 -0.032 0.000 0.693 160 A CB 1.686 20.665 19.000 -0.035 0.000 1.272 160 A HN 0.598 nan 8.150 nan 0.000 0.402 161 P HA 0.476 nan 4.420 nan 0.000 0.284 161 P C -0.427 176.804 177.300 -0.115 0.000 1.258 161 P CA -0.347 62.659 63.100 -0.156 0.000 0.824 161 P CB 0.869 32.465 31.700 -0.174 0.000 1.038 162 I N 2.221 122.754 120.570 -0.061 0.000 2.618 162 I HA 0.036 4.217 4.170 0.018 0.000 0.284 162 I C 0.919 177.032 176.117 -0.007 0.000 1.146 162 I CA 0.042 61.343 61.300 0.002 0.000 1.425 162 I CB -0.143 37.801 38.000 -0.093 0.000 1.383 162 I HN 0.129 nan 8.210 nan 0.000 0.562 163 L N 5.392 126.644 121.223 0.047 0.000 2.399 163 L HA 0.299 4.650 4.340 0.018 0.000 0.265 163 L C 0.759 177.652 176.870 0.038 0.000 1.089 163 L CA -0.634 54.219 54.840 0.023 0.000 0.802 163 L CB 1.269 43.344 42.059 0.028 0.000 1.180 163 L HN 0.699 nan 8.230 nan 0.000 0.454 164 S N -0.829 114.882 115.700 0.019 0.000 2.563 164 S HA -0.019 4.462 4.470 0.018 0.000 0.284 164 S C 0.500 175.126 174.600 0.044 0.000 1.331 164 S CA -0.623 57.590 58.200 0.023 0.000 1.047 164 S CB 0.745 63.952 63.200 0.012 0.000 0.859 164 S HN 0.581 nan 8.310 nan 0.000 0.514 165 D N 1.680 122.108 120.400 0.046 0.000 2.178 165 D HA -0.090 4.560 4.640 0.018 0.000 0.202 165 D C 2.250 178.582 176.300 0.054 0.000 0.974 165 D CA 1.683 55.722 54.000 0.065 0.000 0.841 165 D CB -0.496 40.340 40.800 0.061 0.000 0.953 165 D HN 0.766 nan 8.370 nan 0.000 0.478 166 S N 0.349 116.071 115.700 0.037 0.000 2.383 166 S HA -0.149 4.332 4.470 0.018 0.000 0.227 166 S C 2.119 176.734 174.600 0.026 0.000 1.026 166 S CA 1.439 59.657 58.200 0.031 0.000 0.981 166 S CB -0.413 62.799 63.200 0.020 0.000 0.818 166 S HN 0.256 nan 8.310 nan 0.000 0.472 167 S N 0.705 116.418 115.700 0.021 0.000 2.402 167 S HA -0.118 4.363 4.470 0.018 0.000 0.229 167 S C 2.114 176.721 174.600 0.013 0.000 1.021 167 S CA 0.769 58.975 58.200 0.009 0.000 0.974 167 S CB -1.343 61.860 63.200 0.005 0.000 0.800 167 S HN 0.680 nan 8.310 nan 0.000 0.484 168 c N 2.194 120.822 118.600 0.047 0.000 2.436 168 c HA 0.052 4.633 4.570 0.018 0.000 0.277 168 c C 2.727 176.887 174.090 0.116 0.000 1.241 168 c CA 1.270 57.651 56.329 0.087 0.000 1.721 168 c CB -1.192 41.381 42.510 0.105 0.000 2.043 168 c HN 0.668 nan 8.230 nan 0.000 0.472 169 K N 0.443 120.902 120.400 0.099 0.000 2.148 169 K HA -0.077 4.254 4.320 0.018 0.000 0.204 169 K C 2.226 178.869 176.600 0.071 0.000 1.050 169 K CA 1.589 57.943 56.287 0.111 0.000 0.942 169 K CB -0.210 32.343 32.500 0.088 0.000 0.724 169 K HN 0.421 nan 8.250 nan 0.000 0.446 170 S N 0.816 116.532 115.700 0.026 0.000 2.402 170 S HA -0.113 4.368 4.470 0.018 0.000 0.229 170 S C 2.036 176.602 174.600 -0.057 0.000 1.021 170 S CA 1.174 59.371 58.200 -0.006 0.000 0.974 170 S CB -0.093 63.099 63.200 -0.014 0.000 0.800 170 S HN 0.433 nan 8.310 nan 0.000 0.484 171 A N -0.146 122.597 122.820 -0.129 0.000 1.968 171 A HA 0.096 4.427 4.320 0.018 0.000 0.217 171 A C 0.340 177.633 177.584 -0.484 0.000 1.169 171 A CA 0.857 52.672 52.037 -0.371 0.000 0.638 171 A CB -0.198 18.458 19.000 -0.572 0.000 0.812 171 A HN 0.524 nan 8.150 nan 0.000 0.446 172 Y N -0.506 119.838 120.300 0.074 0.000 2.490 172 Y HA 0.326 4.886 4.550 0.017 0.000 0.346 172 Y C -2.786 173.184 175.900 0.117 0.000 1.023 172 Y CA -3.543 54.637 58.100 0.133 0.000 1.142 172 Y CB 0.177 38.779 38.460 0.237 0.000 1.126 172 Y HN 0.089 nan 8.280 nan 0.000 0.647 173 P HA 0.114 nan 4.420 nan 0.000 0.264 173 P C 1.109 178.480 177.300 0.119 0.000 1.193 173 P CA 1.353 64.526 63.100 0.121 0.000 0.763 173 P CB 0.930 32.673 31.700 0.072 0.000 0.810 174 G N 2.860 111.720 108.800 0.100 0.000 2.168 174 G HA2 -0.325 3.646 3.960 0.018 0.000 0.263 174 G HA3 -0.325 3.646 3.960 0.018 0.000 0.263 174 G C 0.749 175.696 174.900 0.079 0.000 0.977 174 G CA 0.290 45.434 45.100 0.073 0.000 0.659 174 G HN 0.593 nan 8.290 nan 0.000 0.533 175 Q N -1.022 118.861 119.800 0.138 0.000 2.316 175 Q HA 0.325 4.676 4.340 0.018 0.000 0.235 175 Q C 0.677 176.812 176.000 0.225 0.000 0.863 175 Q CA -0.078 55.804 55.803 0.132 0.000 0.939 175 Q CB 0.949 29.786 28.738 0.164 0.000 1.108 175 Q HN 0.499 nan 8.270 nan 0.000 0.522 176 I N 2.361 123.072 120.570 0.236 0.000 2.365 176 I HA 0.160 4.341 4.170 0.018 0.000 0.291 176 I C 0.839 177.045 176.117 0.148 0.000 1.004 176 I CA 0.099 61.534 61.300 0.224 0.000 1.311 176 I CB 1.010 39.126 38.000 0.192 0.000 1.401 176 I HN 0.046 nan 8.210 nan 0.000 0.491 177 T N 0.999 115.639 114.554 0.143 0.000 2.922 177 T HA 0.289 4.650 4.350 0.018 0.000 0.281 177 T C 1.114 175.873 174.700 0.099 0.000 1.005 177 T CA -0.191 61.970 62.100 0.102 0.000 0.982 177 T CB 1.324 70.244 68.868 0.087 0.000 1.158 177 T HN 0.558 nan 8.240 nan 0.000 0.566 178 S N 0.078 115.820 115.700 0.070 0.000 2.555 178 S HA -0.056 4.425 4.470 0.018 0.000 0.230 178 S C 1.038 175.681 174.600 0.072 0.000 0.978 178 S CA 0.130 58.367 58.200 0.061 0.000 0.934 178 S CB -0.711 62.504 63.200 0.025 0.000 0.766 178 S HN 0.676 nan 8.310 nan 0.000 0.533 179 N N 1.071 119.827 118.700 0.094 0.000 2.370 179 N HA 0.306 5.057 4.740 0.018 0.000 0.198 179 N C -0.283 175.357 175.510 0.216 0.000 1.156 179 N CA 0.380 53.523 53.050 0.156 0.000 0.839 179 N CB 0.021 38.620 38.487 0.187 0.000 0.989 179 N HN 0.554 nan 8.380 nan 0.000 0.468 180 M N 0.153 119.867 119.600 0.189 0.000 2.518 180 M HA 0.456 4.947 4.480 0.018 0.000 0.300 180 M C -1.152 175.278 176.300 0.216 0.000 1.175 180 M CA -1.041 54.348 55.300 0.149 0.000 0.890 180 M CB 2.535 35.197 32.600 0.103 0.000 1.710 180 M HN -0.053 nan 8.290 nan 0.000 0.453 181 F N -0.855 119.130 119.950 0.059 0.000 2.643 181 F HA 0.872 5.408 4.527 0.016 0.000 0.314 181 F C -1.481 174.359 175.800 0.067 0.000 1.096 181 F CA -1.217 56.815 58.000 0.053 0.000 0.953 181 F CB 0.886 39.918 39.000 0.054 0.000 1.345 181 F HN 0.500 nan 8.300 nan 0.000 0.468 182 c N 1.989 120.707 118.600 0.197 0.000 2.366 182 c HA 0.934 5.515 4.570 0.018 0.000 0.345 182 c C -0.012 174.240 174.090 0.269 0.000 1.209 182 c CA -0.164 56.235 56.329 0.117 0.000 2.050 182 c CB 0.673 43.232 42.510 0.080 0.000 2.359 182 c HN 1.048 nan 8.230 nan 0.000 0.527 183 A N 2.205 125.174 122.820 0.248 0.000 2.499 183 A HA 0.651 4.982 4.320 0.018 0.000 0.280 183 A C -1.515 176.114 177.584 0.074 0.000 1.135 183 A CA -0.338 51.776 52.037 0.129 0.000 0.744 183 A CB 0.299 19.313 19.000 0.022 0.000 1.213 183 A HN 0.793 nan 8.150 nan 0.000 0.434 184 Y N 2.814 123.145 120.300 0.051 0.000 2.341 184 Y HA 0.328 4.887 4.550 0.016 0.000 0.340 184 Y C 1.250 177.165 175.900 0.024 0.000 0.997 184 Y CA -0.467 57.653 58.100 0.034 0.000 1.149 184 Y CB 1.313 39.791 38.460 0.030 0.000 1.171 184 Y HN 0.646 nan 8.280 nan 0.000 0.494 185 L N 2.047 123.346 121.223 0.126 0.000 2.275 185 L HA -0.124 4.226 4.340 0.018 0.000 0.215 185 L C 2.240 179.154 176.870 0.072 0.000 1.119 185 L CA 1.353 56.234 54.840 0.069 0.000 0.790 185 L CB -0.437 41.642 42.059 0.032 0.000 0.919 185 L HN 0.891 nan 8.230 nan 0.000 0.443 186 E N 0.837 121.098 120.200 0.103 0.000 2.482 186 E HA 0.278 4.639 4.350 0.018 0.000 0.196 186 E C 1.183 177.816 176.600 0.054 0.000 1.047 186 E CA 0.617 57.054 56.400 0.063 0.000 0.869 186 E CB -0.373 29.359 29.700 0.053 0.000 0.836 186 E HN 0.529 nan 8.360 nan 0.000 0.520 187 G N 0.821 109.671 108.800 0.084 0.000 3.439 187 G HA2 -0.046 3.925 3.960 0.018 0.000 0.684 187 G HA3 -0.046 3.925 3.960 0.018 0.000 0.684 187 G C -0.107 174.814 174.900 0.036 0.000 1.005 187 G CA -0.239 44.900 45.100 0.065 0.000 0.837 187 G HN 0.782 nan 8.290 nan 0.000 0.470 188 K N 0.533 120.948 120.400 0.025 0.000 7.036 188 K HA -0.015 4.316 4.320 0.018 0.000 0.759 188 K C -0.491 176.211 176.600 0.170 0.000 2.417 188 K CA 1.450 57.772 56.287 0.058 0.000 1.750 188 K CB -0.228 32.238 32.500 -0.057 0.000 1.984 188 K HN 1.150 nan 8.250 nan 0.000 0.300 189 D N 0.029 120.505 120.400 0.126 0.000 2.725 189 D HA 0.316 4.967 4.640 0.018 0.000 0.292 189 D C -0.947 175.417 176.300 0.107 0.000 1.288 189 D CA 0.227 54.310 54.000 0.139 0.000 0.784 189 D CB 1.267 42.135 40.800 0.113 0.000 1.308 189 D HN 0.335 nan 8.370 nan 0.000 0.429 190 S N -0.452 115.327 115.700 0.131 0.000 2.713 190 S HA 0.820 5.301 4.470 0.018 0.000 0.277 190 S C -0.002 174.635 174.600 0.063 0.000 1.168 190 S CA -0.431 57.831 58.200 0.104 0.000 0.994 190 S CB 1.493 64.797 63.200 0.173 0.000 1.054 190 S HN 0.763 nan 8.310 nan 0.000 0.555 191 c N -0.805 117.830 118.600 0.059 0.000 3.293 191 c HA 0.524 5.105 4.570 0.018 0.000 0.362 191 c C -1.351 172.792 174.090 0.088 0.000 1.539 191 c CA -0.476 55.881 56.329 0.048 0.000 1.201 191 c CB 0.719 43.231 42.510 0.005 0.000 1.770 191 c HN 1.028 nan 8.230 nan 0.000 0.440 192 Q N 0.660 120.521 119.800 0.102 0.000 2.310 192 Q HA 0.395 4.746 4.340 0.018 0.000 0.315 192 Q C 1.094 177.256 176.000 0.271 0.000 1.081 192 Q CA 2.374 58.286 55.803 0.182 0.000 0.981 192 Q CB 0.141 28.995 28.738 0.195 0.000 1.184 192 Q HN 1.624 nan 8.270 nan 0.000 0.389 193 G N 2.418 111.421 108.800 0.338 0.000 2.217 193 G HA2 -0.260 3.711 3.960 0.018 0.000 0.246 193 G HA3 -0.260 3.711 3.960 0.018 0.000 0.246 193 G C 0.479 175.641 174.900 0.437 0.000 0.990 193 G CA 0.239 45.619 45.100 0.466 0.000 0.627 193 G HN 0.662 nan 8.290 nan 0.000 0.522 194 D N 0.939 121.510 120.400 0.285 0.000 2.348 194 D HA 0.182 4.833 4.640 0.018 0.000 0.211 194 D C 1.361 177.781 176.300 0.200 0.000 0.998 194 D CA 0.708 54.844 54.000 0.228 0.000 0.873 194 D CB 0.026 40.916 40.800 0.150 0.000 0.925 194 D HN 0.342 nan 8.370 nan 0.000 0.524 195 S N -0.202 115.627 115.700 0.215 0.000 2.953 195 S HA 0.153 4.634 4.470 0.018 0.000 0.348 195 S C 1.580 176.218 174.600 0.063 0.000 1.215 195 S CA 1.048 59.373 58.200 0.208 0.000 1.019 195 S CB 0.370 63.778 63.200 0.347 0.000 0.726 195 S HN 0.539 nan 8.310 nan 0.000 0.503 196 G N 2.485 111.295 108.800 0.015 0.000 2.241 196 G HA2 -0.197 3.774 3.960 0.018 0.000 0.244 196 G HA3 -0.197 3.774 3.960 0.018 0.000 0.244 196 G C 0.433 175.365 174.900 0.053 0.000 0.998 196 G CA 0.113 45.196 45.100 -0.029 0.000 0.621 196 G HN 1.153 nan 8.290 nan 0.000 0.519 197 G N 0.714 109.576 108.800 0.103 0.000 2.588 197 G HA2 0.645 4.615 3.960 0.018 0.000 0.281 197 G HA3 0.645 4.615 3.960 0.018 0.000 0.281 197 G C -2.126 172.854 174.900 0.133 0.000 1.236 197 G CA -0.421 44.754 45.100 0.125 0.000 0.969 197 G HN 0.318 nan 8.290 nan 0.000 0.504 198 P HA 0.302 nan 4.420 nan 0.000 0.278 198 P C -0.718 176.635 177.300 0.087 0.000 1.238 198 P CA -0.358 62.827 63.100 0.142 0.000 0.794 198 P CB 1.693 33.551 31.700 0.264 0.000 0.955 199 V N 3.564 123.506 119.914 0.045 0.000 2.350 199 V HA 0.238 4.369 4.120 0.018 0.000 0.285 199 V C 0.251 176.346 176.094 0.003 0.000 1.014 199 V CA -0.666 61.622 62.300 -0.021 0.000 0.831 199 V CB 1.720 33.472 31.823 -0.118 0.000 1.000 199 V HN 0.257 nan 8.190 nan 0.000 0.433 200 V N 4.209 124.119 119.914 -0.006 0.000 2.417 200 V HA 0.499 4.630 4.120 0.018 0.000 0.291 200 V C -0.240 175.834 176.094 -0.032 0.000 1.024 200 V CA -0.289 61.983 62.300 -0.047 0.000 0.861 200 V CB 1.701 33.475 31.823 -0.082 0.000 0.985 200 V HN 1.010 nan 8.190 nan 0.000 0.436 201 c N 2.611 121.180 118.600 -0.052 0.000 2.431 201 c HA 0.542 5.123 4.570 0.018 0.000 0.321 201 c C 0.824 174.883 174.090 -0.051 0.000 1.202 201 c CA -0.872 55.426 56.329 -0.051 0.000 1.398 201 c CB 0.571 43.034 42.510 -0.079 0.000 2.047 201 c HN 1.011 nan 8.230 nan 0.000 0.465 202 S N 1.148 116.827 115.700 -0.035 0.000 3.614 202 S HA -0.115 4.366 4.470 0.018 0.000 0.360 202 S C 1.224 175.803 174.600 -0.035 0.000 1.023 202 S CA 1.610 59.792 58.200 -0.031 0.000 1.114 202 S CB -1.572 61.605 63.200 -0.038 0.000 0.907 202 S HN 2.548 nan 8.310 nan 0.000 0.470 203 G N -0.744 108.033 108.800 -0.037 0.000 2.148 203 G HA2 -0.330 3.641 3.960 0.018 0.000 0.254 203 G HA3 -0.330 3.641 3.960 0.018 0.000 0.254 203 G C 0.003 174.852 174.900 -0.085 0.000 0.981 203 G CA 0.921 45.990 45.100 -0.051 0.000 0.670 203 G HN 0.605 nan 8.290 nan 0.000 0.528 210 Q N 2.186 122.002 119.800 0.028 0.000 2.392 210 Q HA 0.508 4.859 4.340 0.018 0.000 0.219 210 Q C 0.588 176.746 176.000 0.263 0.000 0.895 210 Q CA 0.807 56.649 55.803 0.064 0.000 0.929 210 Q CB 1.888 30.585 28.738 -0.069 0.000 1.077 210 Q HN 0.746 nan 8.270 nan 0.000 0.532 211 G N 0.262 109.228 108.800 0.277 0.000 2.672 211 G HA2 0.681 4.652 3.960 0.018 0.000 0.292 211 G HA3 0.681 4.652 3.960 0.018 0.000 0.292 211 G C -1.301 173.710 174.900 0.185 0.000 1.375 211 G CA -0.557 44.752 45.100 0.347 0.000 0.890 211 G HN 0.012 nan 8.290 nan 0.000 0.476 212 I N 0.624 121.304 120.570 0.184 0.000 2.498 212 I HA 0.258 4.439 4.170 0.018 0.000 0.290 212 I C 0.003 176.257 176.117 0.228 0.000 1.032 212 I CA -1.075 60.322 61.300 0.161 0.000 1.073 212 I CB 2.396 40.451 38.000 0.092 0.000 1.251 212 I HN 0.135 nan 8.210 nan 0.000 0.426 213 V N 5.120 125.187 119.914 0.254 0.000 2.475 213 V HA -0.023 4.107 4.120 0.018 0.000 0.292 213 V C 0.805 176.966 176.094 0.113 0.000 1.003 213 V CA 0.813 63.236 62.300 0.206 0.000 1.120 213 V CB 0.647 32.600 31.823 0.217 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.091 120.765 115.700 -0.044 0.000 3.334 214 S HA 0.374 4.855 4.470 0.018 0.000 0.224 214 S C 0.018 174.706 174.600 0.147 0.000 0.959 214 S CA 0.042 58.333 58.200 0.151 0.000 0.815 214 S CB 0.533 63.797 63.200 0.106 0.000 0.861 214 S HN 0.872 nan 8.310 nan 0.000 0.596 215 W N -0.062 121.071 121.300 -0.277 0.000 2.871 215 W HA 0.637 5.309 4.660 0.019 0.000 0.416 215 W C -0.394 175.936 176.519 -0.314 0.000 1.108 215 W CA -0.425 56.758 57.345 -0.270 0.000 1.179 215 W CB 0.301 29.602 29.460 -0.265 0.000 1.479 215 W HN 0.685 nan 8.180 nan 0.000 0.598 216 G N 0.177 109.025 108.800 0.080 0.000 2.316 216 G HA2 0.380 4.350 3.960 0.018 0.000 0.296 216 G HA3 0.380 4.350 3.960 0.018 0.000 0.296 216 G C -1.980 173.036 174.900 0.192 0.000 1.399 216 G CA -0.170 44.896 45.100 -0.057 0.000 0.833 216 G HN 0.673 nan 8.290 nan 0.000 0.565 220 c N 0.953 119.585 118.600 0.054 0.000 3.246 220 c HA 0.782 5.363 4.570 0.018 0.000 0.204 220 c C -0.569 173.548 174.090 0.046 0.000 1.879 220 c CA -0.640 55.718 56.329 0.047 0.000 1.318 220 c CB -0.764 41.764 42.510 0.031 0.000 2.288 220 c HN 0.604 nan 8.230 nan 0.000 0.530 221 Q N -0.190 119.641 119.800 0.052 0.000 2.898 221 Q HA 0.254 4.604 4.340 0.018 0.000 0.228 221 Q C -0.626 175.394 176.000 0.034 0.000 1.012 221 Q CA -0.259 55.568 55.803 0.041 0.000 0.972 221 Q CB 0.562 29.327 28.738 0.044 0.000 2.038 221 Q HN 0.488 nan 8.270 nan 0.000 0.497 222 K N 1.314 121.728 120.400 0.023 0.000 2.489 222 K HA 0.185 4.515 4.320 0.018 0.000 0.278 222 K C 0.679 177.276 176.600 -0.005 0.000 1.000 222 K CA 0.731 57.027 56.287 0.016 0.000 1.012 222 K CB -0.329 32.177 32.500 0.011 0.000 0.903 222 K HN 0.655 nan 8.250 nan 0.000 0.485 223 N N -0.190 118.500 118.700 -0.016 0.000 2.741 223 N HA -0.162 4.589 4.740 0.018 0.000 0.251 223 N C -1.038 174.392 175.510 -0.134 0.000 1.112 223 N CA 1.880 54.893 53.050 -0.062 0.000 0.750 223 N CB -0.933 37.514 38.487 -0.066 0.000 1.119 223 N HN 0.764 nan 8.380 nan 0.000 0.561 224 K N 0.067 120.422 120.400 -0.075 0.000 2.842 224 K HA 0.288 4.619 4.320 0.018 0.000 0.176 224 K C -2.425 174.216 176.600 0.069 0.000 1.080 224 K CA -1.064 55.179 56.287 -0.074 0.000 0.954 224 K CB 1.906 34.422 32.500 0.026 0.000 1.203 224 K HN 0.050 nan 8.250 nan 0.000 0.611 225 P HA 0.064 nan 4.420 nan 0.000 0.275 225 P C 0.243 177.584 177.300 0.068 0.000 1.266 225 P CA -0.286 62.866 63.100 0.087 0.000 0.793 225 P CB 0.660 32.400 31.700 0.067 0.000 1.074 226 G N -0.823 107.985 108.800 0.015 0.000 2.476 226 G HA2 0.467 4.438 3.960 0.018 0.000 0.269 226 G HA3 0.467 4.438 3.960 0.018 0.000 0.269 226 G C -0.804 173.756 174.900 -0.567 0.000 1.195 226 G CA -0.437 44.499 45.100 -0.274 0.000 0.843 226 G HN 0.325 nan 8.290 nan 0.000 0.545 227 V N 1.257 120.505 119.914 -1.111 0.000 2.495 227 V HA 0.469 4.600 4.120 0.018 0.000 0.298 227 V C -1.111 174.183 176.094 -1.334 0.000 1.031 227 V CA -0.689 60.877 62.300 -1.223 0.000 0.871 227 V CB 0.939 31.599 31.823 -1.939 0.000 0.988 227 V HN 0.633 nan 8.190 nan 0.000 0.432 228 Y N 0.758 120.639 120.300 -0.699 0.000 2.462 228 Y HA 0.494 5.056 4.550 0.019 0.000 0.346 228 Y C 0.817 176.446 175.900 -0.452 0.000 0.976 228 Y CA -0.871 56.847 58.100 -0.637 0.000 1.044 228 Y CB 1.908 39.747 38.460 -1.035 0.000 1.230 228 Y HN 0.559 nan 8.280 nan 0.000 0.455 229 T N 2.575 117.115 114.554 -0.023 0.000 2.888 229 T HA 0.034 4.395 4.350 0.018 0.000 0.301 229 T C 0.125 174.985 174.700 0.266 0.000 1.001 229 T CA -0.391 61.771 62.100 0.103 0.000 1.147 229 T CB 0.175 69.078 68.868 0.059 0.000 0.931 229 T HN 0.408 nan 8.240 nan 0.000 0.541 230 K N 3.778 124.416 120.400 0.396 0.000 2.127 230 K HA 0.212 4.543 4.320 0.018 0.000 0.261 230 K C 1.035 177.894 176.600 0.431 0.000 1.129 230 K CA -0.305 56.284 56.287 0.504 0.000 0.993 230 K CB -0.282 32.452 32.500 0.391 0.000 1.410 230 K HN 0.396 nan 8.250 nan 0.000 0.380 231 V N 2.854 123.000 119.914 0.387 0.000 2.568 231 V HA -0.347 3.784 4.120 0.018 0.000 0.253 231 V C 2.230 178.494 176.094 0.284 0.000 1.072 231 V CA 1.866 64.382 62.300 0.361 0.000 1.084 231 V CB -0.973 30.987 31.823 0.228 0.000 0.676 231 V HN 0.983 nan 8.190 nan 0.000 0.469 232 c N 0.094 118.785 118.600 0.152 0.000 2.432 232 c HA -0.041 4.540 4.570 0.018 0.000 0.282 232 c C 2.261 176.359 174.090 0.014 0.000 1.388 232 c CA 0.420 56.786 56.329 0.063 0.000 1.777 232 c CB -1.627 40.885 42.510 0.003 0.000 1.882 232 c HN 0.562 nan 8.230 nan 0.000 0.520 233 N N 0.274 118.939 118.700 -0.059 0.000 2.512 233 N HA 0.009 4.760 4.740 0.018 0.000 0.183 233 N C 0.706 175.950 175.510 -0.442 0.000 1.073 233 N CA 1.058 53.918 53.050 -0.317 0.000 0.911 233 N CB -0.398 37.750 38.487 -0.564 0.000 0.964 233 N HN 0.760 nan 8.380 nan 0.000 0.447 234 Y N -1.177 119.189 120.300 0.109 0.000 2.531 234 Y HA 0.267 4.828 4.550 0.018 0.000 0.249 234 Y C 1.763 177.817 175.900 0.256 0.000 1.168 234 Y CA -0.270 57.959 58.100 0.215 0.000 1.226 234 Y CB 0.275 38.877 38.460 0.238 0.000 1.177 234 Y HN -0.197 nan 8.280 nan 0.000 0.527 235 V N -0.890 119.162 119.914 0.230 0.000 2.358 235 V HA -0.277 3.854 4.120 0.018 0.000 0.246 235 V C 2.433 178.597 176.094 0.116 0.000 1.047 235 V CA 2.267 64.657 62.300 0.149 0.000 1.035 235 V CB -0.530 31.339 31.823 0.077 0.000 0.658 235 V HN 0.455 nan 8.190 nan 0.000 0.452 236 S N -1.205 114.569 115.700 0.123 0.000 2.356 236 S HA -0.287 4.193 4.470 0.018 0.000 0.223 236 S C 1.687 176.366 174.600 0.133 0.000 1.032 236 S CA 2.145 60.403 58.200 0.098 0.000 1.005 236 S CB -0.494 62.762 63.200 0.092 0.000 0.867 236 S HN 0.738 nan 8.310 nan 0.000 0.449 237 W N 1.782 123.120 121.300 0.063 0.000 2.335 237 W HA -0.070 4.600 4.660 0.017 0.000 0.311 237 W C 1.749 178.278 176.519 0.017 0.000 1.213 237 W CA 1.572 58.963 57.345 0.076 0.000 1.274 237 W CB -0.569 29.023 29.460 0.219 0.000 1.148 237 W HN 0.324 nan 8.180 nan 0.000 0.498 238 I N 0.883 121.425 120.570 -0.046 0.000 2.142 238 I HA -0.353 3.827 4.170 0.018 0.000 0.240 238 I C 2.477 178.342 176.117 -0.419 0.000 1.078 238 I CA 1.865 62.940 61.300 -0.375 0.000 1.343 238 I CB -0.675 37.274 38.000 -0.086 0.000 1.046 238 I HN -0.073 nan 8.210 nan 0.000 0.405 239 K N 0.320 120.587 120.400 -0.222 0.000 2.057 239 K HA -0.223 4.108 4.320 0.018 0.000 0.207 239 K C 2.194 178.652 176.600 -0.238 0.000 1.049 239 K CA 1.479 57.644 56.287 -0.203 0.000 0.931 239 K CB -0.187 32.252 32.500 -0.102 0.000 0.714 239 K HN 0.402 nan 8.250 nan 0.000 0.440 240 Q N -0.220 119.450 119.800 -0.216 0.000 2.123 240 Q HA -0.080 4.271 4.340 0.018 0.000 0.199 240 Q C 2.042 177.869 176.000 -0.288 0.000 0.966 240 Q CA 1.486 57.175 55.803 -0.190 0.000 0.845 240 Q CB 0.073 28.750 28.738 -0.102 0.000 0.907 240 Q HN 0.270 nan 8.270 nan 0.000 0.439 241 T N 1.772 116.030 114.554 -0.494 0.000 2.737 241 T HA -0.124 4.236 4.350 0.018 0.000 0.265 241 T C 1.959 176.310 174.700 -0.581 0.000 1.038 241 T CA 1.457 63.204 62.100 -0.588 0.000 1.144 241 T CB -0.283 67.975 68.868 -1.017 0.000 0.866 241 T HN 0.459 nan 8.240 nan 0.000 0.434 242 I N 0.357 120.460 120.570 -0.779 0.000 2.394 242 I HA 0.056 4.237 4.170 0.018 0.000 0.251 242 I C 2.624 178.533 176.117 -0.346 0.000 1.136 242 I CA 1.262 61.991 61.300 -0.952 0.000 1.425 242 I CB -0.598 36.625 38.000 -1.295 0.000 1.079 242 I HN 0.104 nan 8.210 nan 0.000 0.425 243 A N 0.625 123.294 122.820 -0.253 0.000 2.067 243 A HA -0.027 4.304 4.320 0.018 0.000 0.219 243 A C 2.242 179.792 177.584 -0.057 0.000 1.158 243 A CA 1.683 53.654 52.037 -0.110 0.000 0.661 243 A CB -0.528 18.411 19.000 -0.102 0.000 0.801 243 A HN 0.508 nan 8.150 nan 0.000 0.452 244 S N -0.141 115.510 115.700 -0.081 0.000 2.554 244 S HA 0.209 4.690 4.470 0.018 0.000 0.226 244 S C 0.278 174.891 174.600 0.021 0.000 0.980 244 S CA -0.518 57.665 58.200 -0.030 0.000 0.939 244 S CB -0.103 63.066 63.200 -0.051 0.000 0.832 244 S HN 0.588 nan 8.310 nan 0.000 0.486 245 N N 0.000 118.748 118.700 0.081 0.000 1.763 245 N HA 0.000 4.751 4.740 0.018 0.000 0.220 245 N CA 0.000 53.172 53.050 0.203 0.000 0.885 245 N CB 0.000 38.650 38.487 0.272 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667