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 1btx_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV 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 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 17 V N 3.833 123.747 119.914 0.001 0.000 2.398 17 V HA 0.337 nan 4.120 nan 0.000 0.286 17 V C 0.172 176.271 176.094 0.009 0.000 1.026 17 V CA -1.771 60.528 62.300 -0.003 0.000 0.868 17 V CB 0.543 32.371 31.823 0.008 0.000 0.982 17 V HN 1.031 9.235 8.190 0.024 0.000 0.443 18 G N 6.944 115.743 108.800 -0.001 0.000 2.221 18 G HA2 -0.362 nan 3.960 nan 0.000 0.265 18 G HA3 -0.362 nan 3.960 nan 0.000 0.265 18 G C -0.922 173.996 174.900 0.029 0.000 1.041 18 G CA 0.519 45.620 45.100 0.001 0.000 0.807 18 G HN 0.652 8.937 8.290 -0.009 0.000 0.502 19 G N -1.147 107.672 108.800 0.031 0.000 2.890 19 G HA2 0.585 nan 3.960 nan 0.000 0.189 19 G HA3 0.585 nan 3.960 nan 0.000 0.189 19 G C -1.733 173.242 174.900 0.125 0.000 1.342 19 G CA -1.231 43.903 45.100 0.057 0.000 1.026 19 G HN -0.552 7.741 8.290 0.005 0.000 0.579 20 Y N -6.707 113.576 120.300 -0.028 0.000 2.588 20 Y HA 0.376 nan 4.550 nan 0.000 0.343 20 Y C -1.468 174.409 175.900 -0.039 0.000 1.065 20 Y CA -2.846 55.236 58.100 -0.029 0.000 1.038 20 Y CB 0.943 39.389 38.460 -0.023 0.000 1.297 20 Y HN 0.127 8.158 8.280 -0.416 0.000 0.467 21 T N 3.968 118.555 114.554 0.056 0.000 2.784 21 T HA -0.164 nan 4.350 nan 0.000 0.291 21 T C 0.403 175.099 174.700 -0.006 0.000 0.942 21 T CA 1.898 63.987 62.100 -0.018 0.000 1.161 21 T CB -0.821 68.066 68.868 0.031 0.000 0.885 21 T HN 0.179 8.506 8.240 0.145 0.000 0.534 22 c N 5.148 123.655 118.600 -0.154 0.000 2.413 22 c HA -0.193 nan 4.570 nan 0.000 0.276 22 c C 0.516 174.609 174.090 0.006 0.000 1.236 22 c CA 1.201 57.458 56.329 -0.119 0.000 1.735 22 c CB -0.490 41.896 42.510 -0.206 0.000 2.031 22 c HN 0.714 8.811 8.230 -0.222 0.000 0.474 23 G N -2.622 106.174 108.800 -0.007 0.000 2.770 23 G HA2 -0.240 nan 3.960 nan 0.000 0.686 23 G HA3 -0.240 nan 3.960 nan 0.000 0.686 23 G C -2.270 172.629 174.900 -0.001 0.000 1.180 23 G CA -0.754 44.354 45.100 0.014 0.000 0.767 23 G HN -0.540 7.731 8.290 -0.031 0.000 0.646 24 A N 2.233 125.061 122.820 0.014 0.000 2.515 24 A HA -0.152 nan 4.320 nan 0.000 0.263 24 A C -0.546 177.043 177.584 0.008 0.000 1.096 24 A CA 0.858 52.907 52.037 0.020 0.000 0.769 24 A CB -0.267 18.751 19.000 0.030 0.000 1.040 24 A HN 0.334 8.497 8.150 0.021 0.000 0.505 25 N N -0.869 117.830 118.700 -0.001 0.000 2.747 25 N HA -0.327 nan 4.740 nan 0.000 0.249 25 N C 0.243 175.731 175.510 -0.037 0.000 1.107 25 N CA 1.405 54.445 53.050 -0.016 0.000 0.707 25 N CB -1.402 37.088 38.487 0.005 0.000 1.054 25 N HN 0.186 8.568 8.380 0.003 0.000 0.555 26 T N -7.927 106.597 114.554 -0.050 0.000 3.081 26 T HA 0.065 nan 4.350 nan 0.000 0.255 26 T C 0.304 174.950 174.700 -0.091 0.000 1.113 26 T CA 1.304 63.379 62.100 -0.041 0.000 1.082 26 T CB 0.700 69.561 68.868 -0.012 0.000 0.939 26 T HN -0.412 7.796 8.240 -0.054 0.000 0.506 27 V N 3.075 122.873 119.914 -0.195 0.000 2.233 27 V HA 0.489 nan 4.120 nan 0.000 0.261 27 V C -1.521 174.229 176.094 -0.573 0.000 1.076 27 V CA -3.528 58.520 62.300 -0.420 0.000 1.001 27 V CB -0.861 30.705 31.823 -0.428 0.000 1.206 27 V HN 0.034 8.081 8.190 -0.174 0.038 0.468 28 P HA 0.006 nan 4.420 nan 0.000 0.237 28 P C -0.187 177.034 177.300 -0.132 0.000 1.178 28 P CA 1.614 64.608 63.100 -0.176 0.000 0.766 28 P CB -0.196 31.489 31.700 -0.025 0.000 0.876 29 Y N -5.720 114.604 120.300 0.040 0.000 2.458 29 Y HA 0.294 nan 4.550 nan 0.000 0.256 29 Y C -0.943 174.993 175.900 0.060 0.000 1.159 29 Y CA -3.603 54.527 58.100 0.050 0.000 1.261 29 Y CB -1.488 36.996 38.460 0.041 0.000 1.119 29 Y HN -0.471 6.951 8.280 -1.300 0.077 0.524 30 Q N 2.505 122.170 119.800 -0.226 0.000 2.296 30 Q HA 0.152 nan 4.340 nan 0.000 0.262 30 Q C -1.317 174.762 176.000 0.131 0.000 0.981 30 Q CA 0.016 55.787 55.803 -0.053 0.000 0.905 30 Q CB 0.617 29.225 28.738 -0.216 0.000 1.186 30 Q HN -0.536 7.421 8.270 -0.402 0.072 0.399 31 V N 1.640 121.674 119.914 0.199 0.000 2.919 31 V HA 0.889 nan 4.120 nan 0.000 0.316 31 V C -2.004 174.263 176.094 0.288 0.000 1.077 31 V CA -3.567 58.857 62.300 0.207 0.000 0.977 31 V CB 2.941 34.833 31.823 0.115 0.000 1.039 31 V HN 0.037 8.339 8.190 0.186 0.000 0.441 32 S N 0.520 116.299 115.700 0.132 0.000 2.509 32 S HA 0.750 nan 4.470 nan 0.000 0.297 32 S C -1.037 173.472 174.600 -0.151 0.000 1.118 32 S CA -2.045 56.169 58.200 0.023 0.000 1.074 32 S CB 1.806 64.816 63.200 -0.317 0.000 1.038 32 S HN 0.448 8.679 8.310 0.054 0.111 0.498 33 L N 4.726 125.731 121.223 -0.364 0.000 2.295 33 L HA 0.640 nan 4.340 nan 0.000 0.285 33 L C -1.803 174.693 176.870 -0.623 0.000 1.035 33 L CA -0.951 53.568 54.840 -0.535 0.000 0.806 33 L CB 0.974 42.515 42.059 -0.864 0.000 1.214 33 L HN 0.758 8.719 8.230 -0.448 0.000 0.426 38 G N -0.443 108.116 108.800 -0.402 0.000 2.218 38 G HA2 -0.224 nan 3.960 nan 0.000 0.216 38 G HA3 -0.224 nan 3.960 nan 0.000 0.216 38 G C -1.683 173.174 174.900 -0.071 0.000 0.994 38 G CA 0.175 45.146 45.100 -0.215 0.000 0.637 38 G HN 0.195 8.640 8.290 -0.321 -0.348 0.505 39 Y N -7.191 113.088 120.300 -0.035 0.000 2.662 39 Y HA 0.232 nan 4.550 nan 0.000 0.334 39 Y C -2.656 173.264 175.900 0.032 0.000 1.185 39 Y CA -3.329 54.758 58.100 -0.022 0.000 1.074 39 Y CB 1.036 39.484 38.460 -0.020 0.000 1.330 39 Y HN -1.196 6.669 8.280 -0.690 0.001 0.458 40 H N 2.232 121.324 119.070 0.036 0.000 2.886 40 H HA -0.136 nan 4.556 nan 0.000 0.329 40 H C -0.325 175.118 175.328 0.192 0.000 1.044 40 H CA -0.005 56.008 56.048 -0.058 0.000 1.456 40 H CB 0.068 29.728 29.762 -0.170 0.000 1.464 40 H HN 0.223 8.623 8.280 0.199 0.000 0.573 41 F N 2.730 122.390 119.950 -0.483 0.000 2.831 41 F HA 0.351 nan 4.527 nan 0.000 0.334 41 F C -1.563 174.012 175.800 -0.376 0.000 1.071 41 F CA -0.828 57.033 58.000 -0.232 0.000 1.172 41 F CB 1.169 40.153 39.000 -0.026 0.000 1.054 41 F HN -0.019 7.743 8.300 -0.896 0.000 0.572 42 c N -0.921 116.939 118.600 -1.234 0.000 3.303 42 c HA 0.307 nan 4.570 nan 0.000 0.340 42 c C -1.482 172.357 174.090 -0.419 0.000 1.274 42 c CA -0.012 55.926 56.329 -0.651 0.000 1.234 42 c CB 4.280 46.438 42.510 -0.588 0.000 1.532 42 c HN -0.769 6.446 8.230 -1.693 0.000 0.483 43 G N -0.595 108.193 108.800 -0.020 0.000 2.613 43 G HA2 0.773 nan 3.960 nan 0.000 0.303 43 G HA3 0.773 nan 3.960 nan 0.000 0.303 43 G C -2.421 172.502 174.900 0.037 0.000 1.312 43 G CA -1.491 43.699 45.100 0.150 0.000 1.036 43 G HN 0.772 9.058 8.290 -0.006 0.000 0.513 44 G N -3.949 104.908 108.800 0.094 0.000 2.441 44 G HA2 0.471 nan 3.960 nan 0.000 0.294 44 G HA3 0.471 nan 3.960 nan 0.000 0.294 44 G C -2.906 172.077 174.900 0.139 0.000 1.393 44 G CA 0.471 45.621 45.100 0.082 0.000 0.796 44 G HN -0.675 7.705 8.290 0.150 0.000 0.494 45 S N -0.971 114.817 115.700 0.147 0.000 2.521 45 S HA 0.671 nan 4.470 nan 0.000 0.295 45 S C -1.662 173.041 174.600 0.171 0.000 1.098 45 S CA -0.975 57.347 58.200 0.203 0.000 0.999 45 S CB 3.060 66.370 63.200 0.184 0.000 1.034 45 S HN 0.558 8.940 8.310 0.120 0.000 0.483 46 L N 5.351 126.693 121.223 0.199 0.000 2.369 46 L HA 0.346 nan 4.340 nan 0.000 0.279 46 L C -0.792 176.163 176.870 0.142 0.000 1.108 46 L CA -0.085 54.853 54.840 0.163 0.000 0.852 46 L CB 0.691 42.845 42.059 0.158 0.000 1.169 46 L HN 0.295 8.572 8.230 0.259 0.108 0.452 47 I N 2.538 123.184 120.570 0.128 0.000 4.070 47 I HA 0.142 nan 4.170 nan 0.000 0.328 47 I C -0.518 175.652 176.117 0.088 0.000 1.298 47 I CA 0.155 61.507 61.300 0.086 0.000 1.173 47 I CB 0.885 38.920 38.000 0.059 0.000 1.051 47 I HN 0.212 8.514 8.210 0.154 0.000 0.409 48 N N 0.367 119.145 118.700 0.131 0.000 3.179 48 N HA 0.115 nan 4.740 nan 0.000 0.250 48 N C -0.085 175.504 175.510 0.131 0.000 1.507 48 N CA -0.470 52.652 53.050 0.119 0.000 0.883 48 N CB 1.976 40.539 38.487 0.128 0.000 1.435 48 N HN -0.716 7.762 8.380 0.164 0.000 0.532 49 S N -1.602 114.160 115.700 0.103 0.000 2.493 49 S HA -0.307 nan 4.470 nan 0.000 0.243 49 S C 0.714 175.349 174.600 0.059 0.000 0.991 49 S CA 2.689 60.934 58.200 0.076 0.000 0.957 49 S CB -0.293 62.940 63.200 0.055 0.000 0.756 49 S HN 0.482 8.847 8.310 0.092 0.000 0.521 50 Q N -0.727 119.124 119.800 0.086 0.000 2.140 50 Q HA 0.258 nan 4.340 nan 0.000 0.227 50 Q C -1.823 174.062 176.000 -0.190 0.000 0.798 50 Q CA -0.041 55.725 55.803 -0.062 0.000 0.987 50 Q CB 2.392 31.072 28.738 -0.097 0.000 1.161 50 Q HN -0.175 8.852 8.270 0.182 -0.648 0.480 51 W N -2.986 118.317 121.300 0.004 0.000 2.915 51 W HA 0.461 nan 4.660 nan 0.000 0.337 51 W C -1.815 174.711 176.519 0.013 0.000 1.102 51 W CA -0.703 56.641 57.345 -0.001 0.000 1.224 51 W CB 3.705 33.151 29.460 -0.024 0.000 1.416 51 W HN -0.518 8.116 8.180 0.286 -0.282 0.503 52 V N 1.652 121.716 119.914 0.250 0.000 2.680 52 V HA 0.745 nan 4.120 nan 0.000 0.309 52 V C -1.794 174.407 176.094 0.179 0.000 1.052 52 V CA -1.546 60.855 62.300 0.168 0.000 0.908 52 V CB 2.976 34.859 31.823 0.100 0.000 1.001 52 V HN 0.847 9.198 8.190 0.268 0.000 0.431 53 V N 5.442 125.438 119.914 0.137 0.000 2.667 53 V HA 0.809 nan 4.120 nan 0.000 0.308 53 V C -1.755 174.393 176.094 0.090 0.000 1.048 53 V CA -2.108 60.264 62.300 0.120 0.000 0.928 53 V CB 2.138 34.025 31.823 0.105 0.000 1.004 53 V HN 0.561 8.828 8.190 0.128 0.000 0.444 54 S N 3.567 119.307 115.700 0.065 0.000 2.843 54 S HA 0.419 nan 4.470 nan 0.000 0.301 54 S C -2.356 172.232 174.600 -0.020 0.000 1.206 54 S CA -1.625 56.584 58.200 0.015 0.000 0.875 54 S CB 2.934 66.126 63.200 -0.013 0.000 1.248 54 S HN 0.401 8.760 8.310 0.081 0.000 0.555 55 A N -0.251 122.509 122.820 -0.099 0.000 2.310 55 A HA 0.364 nan 4.320 nan 0.000 0.299 55 A C 0.613 178.066 177.584 -0.218 0.000 1.147 55 A CA -1.225 50.714 52.037 -0.164 0.000 0.818 55 A CB 0.807 19.634 19.000 -0.289 0.000 1.096 55 A HN 0.318 8.391 8.150 -0.127 0.000 0.495 56 A N 5.068 127.713 122.820 -0.293 0.000 2.019 56 A HA -0.238 nan 4.320 nan 0.000 0.219 56 A C 1.739 179.120 177.584 -0.337 0.000 1.164 56 A CA 3.014 54.794 52.037 -0.428 0.000 0.644 56 A CB -0.615 17.775 19.000 -1.017 0.000 0.805 56 A HN 0.713 8.697 8.150 -0.290 -0.008 0.449 57 H N -3.736 115.180 119.070 -0.258 0.000 2.545 57 H HA -0.106 nan 4.556 nan 0.000 0.282 57 H C 0.667 176.049 175.328 0.090 0.000 1.020 57 H CA 1.945 57.993 56.048 0.001 0.000 1.243 57 H CB -0.682 29.133 29.762 0.088 0.000 1.377 57 H HN 0.011 8.461 8.280 -0.191 -0.284 0.581 58 c N -0.890 117.590 118.600 -0.200 0.000 2.500 58 c HA -0.071 nan 4.570 nan 0.000 0.273 58 c C 0.328 174.508 174.090 0.151 0.000 1.428 58 c CA 0.919 57.237 56.329 -0.018 0.000 1.766 58 c CB -1.412 41.027 42.510 -0.118 0.000 1.817 58 c HN -0.176 7.692 8.230 -0.308 0.177 0.543 59 Y N 3.046 123.361 120.300 0.026 0.000 2.895 59 Y HA -0.328 nan 4.550 nan 0.000 0.334 59 Y C -1.443 174.470 175.900 0.022 0.000 1.261 59 Y CA 1.485 59.607 58.100 0.038 0.000 1.560 59 Y CB 0.119 38.589 38.460 0.016 0.000 1.253 59 Y HN -0.393 7.818 8.280 0.167 0.169 0.582 60 K N 6.727 126.543 120.400 -0.972 0.000 2.615 60 K HA 0.182 nan 4.320 nan 0.000 0.291 60 K C -2.182 173.889 176.600 -0.881 0.000 1.017 60 K CA -1.522 54.173 56.287 -0.986 0.000 0.882 60 K CB 2.601 34.729 32.500 -0.620 0.000 1.522 60 K HN -0.047 7.769 8.250 -0.723 0.000 0.412 61 S N -0.115 115.250 115.700 -0.557 0.000 2.586 61 S HA 0.005 nan 4.470 nan 0.000 0.274 61 S C 0.761 175.221 174.600 -0.234 0.000 1.281 61 S CA 1.650 59.681 58.200 -0.281 0.000 1.035 61 S CB 0.288 63.405 63.200 -0.138 0.000 0.962 61 S HN 0.344 8.375 8.310 -0.465 0.000 0.512 62 G N 1.738 110.447 108.800 -0.152 0.000 2.422 62 G HA2 -0.409 nan 3.960 nan 0.000 0.290 62 G HA3 -0.409 nan 3.960 nan 0.000 0.290 62 G C -1.698 173.115 174.900 -0.146 0.000 1.059 62 G CA 0.025 45.044 45.100 -0.135 0.000 1.242 62 G HN 0.321 8.542 8.290 -0.114 0.000 0.520 63 I N 0.155 120.673 120.570 -0.087 0.000 2.392 63 I HA 0.167 nan 4.170 nan 0.000 0.295 63 I C -1.733 174.361 176.117 -0.039 0.000 0.985 63 I CA -0.701 60.595 61.300 -0.007 0.000 1.221 63 I CB 1.102 39.131 38.000 0.048 0.000 1.366 63 I HN -0.392 7.771 8.210 -0.078 0.000 0.467 64 Q N 6.087 125.854 119.800 -0.055 0.000 3.106 64 Q HA 0.865 nan 4.340 nan 0.000 0.247 64 Q C -1.689 174.250 176.000 -0.102 0.000 1.033 64 Q CA -1.830 53.921 55.803 -0.086 0.000 0.888 64 Q CB 4.141 32.798 28.738 -0.134 0.000 1.586 64 Q HN 0.832 8.977 8.270 -0.033 0.105 0.482 65 R N -3.340 117.137 120.500 -0.038 0.000 4.200 65 R HA 0.315 nan 4.340 nan 0.000 0.288 65 R C -1.425 174.937 176.300 0.104 0.000 1.035 65 R CA 0.174 56.301 56.100 0.045 0.000 1.305 65 R CB 1.819 32.003 30.300 -0.193 0.000 1.269 65 R HN 0.445 8.673 8.270 -0.070 0.000 0.508 70 E N 0.287 120.592 120.200 0.175 0.000 2.249 70 E HA 0.155 nan 4.350 nan 0.000 0.280 70 E C -1.401 175.385 176.600 0.311 0.000 1.016 70 E CA 0.250 56.783 56.400 0.222 0.000 0.830 70 E CB 1.335 31.151 29.700 0.194 0.000 1.081 70 E HN -0.357 8.099 8.360 0.196 0.021 0.395 71 D N 3.457 124.004 120.400 0.246 0.000 3.074 71 D HA 0.095 nan 4.640 nan 0.000 0.227 71 D C -1.018 175.479 176.300 0.327 0.000 1.553 71 D CA 0.857 55.025 54.000 0.280 0.000 1.347 71 D CB 2.465 43.348 40.800 0.139 0.000 1.021 71 D HN 0.181 8.652 8.370 0.168 0.000 0.260 72 N N 1.425 120.228 118.700 0.172 0.000 2.416 72 N HA 0.057 nan 4.740 nan 0.000 0.265 72 N C 2.150 177.668 175.510 0.015 0.000 1.195 72 N CA 0.289 53.411 53.050 0.119 0.000 0.943 72 N CB 0.348 38.881 38.487 0.077 0.000 1.115 72 N HN -0.649 8.039 8.380 0.129 -0.230 0.481 73 I N 0.615 121.092 120.570 -0.156 0.000 3.334 73 I HA -0.225 nan 4.170 nan 0.000 0.282 73 I C -0.095 175.932 176.117 -0.150 0.000 1.313 73 I CA 1.483 62.596 61.300 -0.311 0.000 1.396 73 I CB -0.930 36.637 38.000 -0.723 0.000 1.054 73 I HN 0.400 8.518 8.210 -0.153 0.000 0.495 74 N N -2.086 116.576 118.700 -0.062 0.000 2.203 74 N HA 0.128 nan 4.740 nan 0.000 0.207 74 N C -0.751 174.766 175.510 0.011 0.000 1.130 74 N CA 0.179 53.216 53.050 -0.022 0.000 0.861 74 N CB 1.657 40.140 38.487 -0.007 0.000 1.005 74 N HN -0.356 8.223 8.380 -0.040 -0.223 0.507 75 V N 0.381 120.310 119.914 0.025 0.000 2.525 75 V HA 0.087 nan 4.120 nan 0.000 0.299 75 V C -0.956 175.167 176.094 0.049 0.000 1.034 75 V CA -0.713 61.608 62.300 0.035 0.000 0.863 75 V CB 2.877 34.719 31.823 0.031 0.000 0.999 75 V HN -0.863 7.414 8.190 0.019 -0.075 0.423 76 V N 6.518 126.462 119.914 0.050 0.000 2.450 76 V HA -0.133 nan 4.120 nan 0.000 0.281 76 V C 0.072 176.170 176.094 0.007 0.000 1.019 76 V CA 0.908 63.225 62.300 0.029 0.000 1.062 76 V CB -1.022 30.801 31.823 0.000 0.000 0.979 76 V HN 0.328 8.547 8.190 0.048 0.000 0.477 77 E N 7.735 127.939 120.200 0.007 0.000 2.498 77 E HA 0.157 nan 4.350 nan 0.000 0.203 77 E C 0.441 177.035 176.600 -0.010 0.000 1.013 77 E CA -0.185 56.218 56.400 0.006 0.000 0.927 77 E CB 0.559 30.272 29.700 0.023 0.000 1.012 77 E HN 0.365 9.161 8.360 0.010 -0.430 0.482 78 G N 0.213 108.991 108.800 -0.035 0.000 2.213 78 G HA2 -0.281 nan 3.960 nan 0.000 0.226 78 G HA3 -0.281 nan 3.960 nan 0.000 0.226 78 G C -0.042 174.829 174.900 -0.049 0.000 0.992 78 G CA 0.347 45.420 45.100 -0.046 0.000 0.632 78 G HN -0.105 8.210 8.290 -0.049 -0.055 0.511 79 N N -0.244 118.436 118.700 -0.034 0.000 2.214 79 N HA 0.145 nan 4.740 nan 0.000 0.214 79 N C -0.828 174.660 175.510 -0.037 0.000 1.132 79 N CA -0.035 52.999 53.050 -0.026 0.000 0.856 79 N CB 0.570 39.058 38.487 0.002 0.000 1.020 79 N HN 0.451 8.820 8.380 -0.018 0.000 0.509 80 E N -0.198 119.946 120.200 -0.092 0.000 2.343 80 E HA 0.152 nan 4.350 nan 0.000 0.269 80 E C -1.520 174.954 176.600 -0.211 0.000 1.047 80 E CA 0.265 56.585 56.400 -0.133 0.000 0.874 80 E CB 0.926 30.443 29.700 -0.304 0.000 1.033 80 E HN -0.276 7.937 8.360 -0.128 0.071 0.409 81 Q N 1.704 121.456 119.800 -0.081 0.000 2.337 81 Q HA 0.237 nan 4.340 nan 0.000 0.260 81 Q C -1.676 174.421 176.000 0.162 0.000 0.982 81 Q CA -0.957 54.827 55.803 -0.032 0.000 0.734 81 Q CB 2.278 31.029 28.738 0.020 0.000 1.272 81 Q HN 0.181 8.488 8.270 0.061 0.000 0.461 82 F N 3.794 123.728 119.950 -0.026 0.000 2.388 82 F HA 0.753 nan 4.527 nan 0.000 0.358 82 F C -0.589 175.190 175.800 -0.034 0.000 1.122 82 F CA -2.671 55.308 58.000 -0.034 0.000 1.056 82 F CB 0.830 39.807 39.000 -0.039 0.000 1.155 82 F HN 0.293 8.602 8.300 0.015 0.000 0.461 83 I N 4.929 125.576 120.570 0.128 0.000 2.533 83 I HA 0.186 nan 4.170 nan 0.000 0.290 83 I C -1.481 174.641 176.117 0.009 0.000 1.056 83 I CA -1.310 60.019 61.300 0.049 0.000 1.057 83 I CB 4.317 42.329 38.000 0.019 0.000 1.240 83 I HN 0.748 9.025 8.210 0.112 0.000 0.423 84 S N 5.293 120.988 115.700 -0.009 0.000 2.572 84 S HA 0.033 nan 4.470 nan 0.000 0.279 84 S C -0.654 173.915 174.600 -0.052 0.000 1.341 84 S CA 0.109 58.290 58.200 -0.033 0.000 1.043 84 S CB 0.846 64.027 63.200 -0.032 0.000 0.887 84 S HN 0.358 8.668 8.310 -0.001 0.000 0.516 85 A N 4.407 127.193 122.820 -0.057 0.000 2.401 85 A HA 0.189 nan 4.320 nan 0.000 0.259 85 A C -0.822 176.715 177.584 -0.079 0.000 1.103 85 A CA -0.068 51.924 52.037 -0.074 0.000 0.789 85 A CB 0.384 19.353 19.000 -0.052 0.000 1.035 85 A HN -0.269 7.850 8.150 -0.051 0.000 0.491 86 S N 2.587 118.219 115.700 -0.114 0.000 2.468 86 S HA 0.054 nan 4.470 nan 0.000 0.226 86 S C 0.537 175.091 174.600 -0.076 0.000 1.051 86 S CA 0.883 59.025 58.200 -0.097 0.000 0.943 86 S CB 1.363 64.488 63.200 -0.126 0.000 0.810 86 S HN 0.749 8.853 8.310 -0.162 0.110 0.509 87 K N -0.234 120.106 120.400 -0.099 0.000 2.536 87 K HA 0.262 nan 4.320 nan 0.000 0.269 87 K C -2.557 174.047 176.600 0.008 0.000 0.965 87 K CA -0.688 55.582 56.287 -0.027 0.000 0.860 87 K CB 2.867 35.360 32.500 -0.013 0.000 1.423 87 K HN -0.786 7.363 8.250 -0.168 0.000 0.438 88 S N 0.405 116.165 115.700 0.100 0.000 2.538 88 S HA 0.812 nan 4.470 nan 0.000 0.288 88 S C -1.128 173.588 174.600 0.194 0.000 1.108 88 S CA -0.550 57.752 58.200 0.170 0.000 0.971 88 S CB 2.066 65.406 63.200 0.234 0.000 1.041 88 S HN 0.178 8.555 8.310 0.111 0.000 0.483 89 I N 5.934 126.641 120.570 0.229 0.000 2.476 89 I HA 0.166 nan 4.170 nan 0.000 0.281 89 I C -1.774 174.507 176.117 0.274 0.000 1.040 89 I CA -0.588 60.853 61.300 0.234 0.000 1.094 89 I CB 2.727 40.884 38.000 0.262 0.000 1.219 89 I HN 0.916 9.278 8.210 0.252 0.000 0.450 90 V N 7.422 127.431 119.914 0.160 0.000 2.732 90 V HA 0.044 nan 4.120 nan 0.000 0.297 90 V C -0.179 175.990 176.094 0.125 0.000 1.060 90 V CA -0.912 61.450 62.300 0.103 0.000 1.038 90 V CB 0.196 31.996 31.823 -0.038 0.000 1.003 90 V HN 0.270 8.514 8.190 0.090 0.000 0.481 91 H N 7.260 126.278 119.070 -0.086 0.000 3.001 91 H HA 0.017 nan 4.556 nan 0.000 0.334 91 H C 0.827 176.044 175.328 -0.186 0.000 1.034 91 H CA 0.255 56.041 56.048 -0.436 0.000 1.420 91 H CB 1.496 30.875 29.762 -0.638 0.000 1.405 91 H HN -0.076 8.229 8.280 0.041 0.000 0.593 92 P HA -0.122 nan 4.420 nan 0.000 0.218 92 P C -0.324 176.979 177.300 0.005 0.000 1.148 92 P CA 1.880 64.863 63.100 -0.195 0.000 0.822 92 P CB 0.289 31.848 31.700 -0.235 0.000 0.784 93 S N -2.422 113.416 115.700 0.230 0.000 2.574 93 S HA 0.103 nan 4.470 nan 0.000 0.242 93 S C -1.182 173.517 174.600 0.165 0.000 0.982 93 S CA -0.476 57.837 58.200 0.188 0.000 0.977 93 S CB 0.498 63.798 63.200 0.167 0.000 0.814 93 S HN -0.357 8.273 8.310 0.572 0.024 0.464 94 Y N 4.267 124.608 120.300 0.069 0.000 2.632 94 Y HA -0.283 nan 4.550 nan 0.000 0.329 94 Y C -1.412 174.477 175.900 -0.019 0.000 1.174 94 Y CA 0.857 58.954 58.100 -0.004 0.000 1.469 94 Y CB 0.248 38.707 38.460 -0.002 0.000 1.242 94 Y HN -0.850 7.547 8.280 0.305 0.066 0.540 95 N N 8.245 126.605 118.700 -0.567 0.000 2.511 95 N HA 0.209 nan 4.740 nan 0.000 0.249 95 N C 0.116 175.101 175.510 -0.874 0.000 0.971 95 N CA -1.414 51.289 53.050 -0.579 0.000 0.938 95 N CB 1.143 39.463 38.487 -0.279 0.000 1.131 95 N HN 0.020 8.194 8.380 -0.342 0.000 0.505 96 S N 6.115 121.250 115.700 -0.942 0.000 2.447 96 S HA -0.138 nan 4.470 nan 0.000 0.233 96 S C 0.906 175.323 174.600 -0.306 0.000 1.006 96 S CA 2.574 60.420 58.200 -0.590 0.000 0.957 96 S CB -0.146 62.896 63.200 -0.263 0.000 0.773 96 S HN 0.583 8.431 8.310 -0.770 0.000 0.507 97 N N 1.056 119.589 118.700 -0.278 0.000 2.300 97 N HA 0.003 nan 4.740 nan 0.000 0.179 97 N C 1.173 176.537 175.510 -0.244 0.000 1.016 97 N CA 1.857 54.779 53.050 -0.214 0.000 0.876 97 N CB 0.227 38.614 38.487 -0.165 0.000 0.979 97 N HN -0.088 8.257 8.380 -0.302 -0.146 0.432 98 T N -5.253 109.150 114.554 -0.252 0.000 3.022 98 T HA 0.166 nan 4.350 nan 0.000 0.250 98 T C 0.608 175.132 174.700 -0.295 0.000 1.060 98 T CA -0.600 61.350 62.100 -0.250 0.000 1.013 98 T CB 1.270 70.042 68.868 -0.160 0.000 0.982 98 T HN -0.357 8.039 8.240 -0.251 -0.307 0.508 99 L N -1.515 119.551 121.223 -0.261 0.000 4.429 99 L HA -0.413 nan 4.340 nan 0.000 0.422 99 L C -1.297 175.603 176.870 0.049 0.000 1.149 99 L CA 0.295 55.081 54.840 -0.090 0.000 0.972 99 L CB -2.383 39.532 42.059 -0.240 0.000 2.059 99 L HN 0.282 8.282 8.230 -0.298 0.051 0.870 100 N N 0.318 119.006 118.700 -0.021 0.000 2.492 100 N HA -0.131 nan 4.740 nan 0.000 0.262 100 N C -0.051 175.513 175.510 0.090 0.000 1.202 100 N CA 1.146 54.219 53.050 0.039 0.000 0.926 100 N CB 0.670 39.153 38.487 -0.006 0.000 1.078 100 N HN -0.660 7.598 8.380 -0.109 0.057 0.454 101 N N 0.080 118.828 118.700 0.080 0.000 2.756 101 N HA -0.474 nan 4.740 nan 0.000 0.248 101 N C -1.339 174.142 175.510 -0.050 0.000 1.062 101 N CA 1.465 54.473 53.050 -0.071 0.000 0.696 101 N CB -1.431 36.893 38.487 -0.272 0.000 0.946 101 N HN 0.651 9.098 8.380 0.112 0.000 0.548 102 D N -0.561 119.855 120.400 0.027 0.000 2.551 102 D HA 0.066 nan 4.640 nan 0.000 0.223 102 D C -1.625 174.571 176.300 -0.172 0.000 1.144 102 D CA -0.630 53.351 54.000 -0.031 0.000 1.025 102 D CB -0.409 40.492 40.800 0.167 0.000 1.085 102 D HN -0.142 8.265 8.370 0.062 0.000 0.506 103 I N 1.923 122.334 120.570 -0.265 0.000 2.775 103 I HA 0.476 nan 4.170 nan 0.000 0.295 103 I C -3.173 172.930 176.117 -0.023 0.000 1.287 103 I CA -0.874 60.319 61.300 -0.178 0.000 1.029 103 I CB 4.079 41.857 38.000 -0.370 0.000 1.282 103 I HN -0.262 7.729 8.210 -0.292 0.044 0.426 104 M N 5.393 125.058 119.600 0.109 0.000 2.520 104 M HA 0.756 nan 4.480 nan 0.000 0.283 104 M C -2.783 173.663 176.300 0.244 0.000 1.237 104 M CA -0.800 54.632 55.300 0.219 0.000 0.885 104 M CB 4.764 37.429 32.600 0.108 0.000 1.727 104 M HN 0.150 8.490 8.290 0.083 0.000 0.468 105 L N 1.115 122.506 121.223 0.281 0.000 2.346 105 L HA 0.842 nan 4.340 nan 0.000 0.274 105 L C -1.638 175.415 176.870 0.306 0.000 1.007 105 L CA -1.080 53.926 54.840 0.277 0.000 0.818 105 L CB 3.310 45.474 42.059 0.176 0.000 1.284 105 L HN 0.641 9.067 8.230 0.327 0.000 0.424 106 I N 0.959 121.693 120.570 0.274 0.000 2.466 106 I HA 0.442 nan 4.170 nan 0.000 0.289 106 I C -2.083 173.969 176.117 -0.108 0.000 1.026 106 I CA -1.069 60.285 61.300 0.090 0.000 1.078 106 I CB 3.205 41.236 38.000 0.050 0.000 1.249 106 I HN 0.714 9.116 8.210 0.320 0.000 0.429 107 K N 6.611 126.730 120.400 -0.467 0.000 2.156 107 K HA 0.678 nan 4.320 nan 0.000 0.271 107 K C -1.348 174.972 176.600 -0.467 0.000 0.995 107 K CA -1.576 54.127 56.287 -0.974 0.000 0.890 107 K CB 2.457 34.174 32.500 -1.305 0.000 1.073 107 K HN 0.648 8.716 8.250 -0.304 0.000 0.454 108 L N 4.350 125.334 121.223 -0.398 0.000 2.421 108 L HA 0.292 nan 4.340 nan 0.000 0.263 108 L C 0.914 177.668 176.870 -0.193 0.000 1.122 108 L CA -0.643 54.071 54.840 -0.209 0.000 0.804 108 L CB 0.589 42.569 42.059 -0.133 0.000 1.150 108 L HN 0.723 8.547 8.230 -0.519 0.094 0.457 109 K N 1.542 121.870 120.400 -0.120 0.000 2.283 109 K HA -0.252 nan 4.320 nan 0.000 0.202 109 K C -0.374 176.181 176.600 -0.077 0.000 1.048 109 K CA 2.830 59.060 56.287 -0.094 0.000 0.948 109 K CB 0.406 32.869 32.500 -0.061 0.000 0.742 109 K HN 0.567 8.759 8.250 -0.097 0.000 0.458 110 S N -5.051 110.608 115.700 -0.068 0.000 2.579 110 S HA 0.118 nan 4.470 nan 0.000 0.272 110 S C -1.846 172.728 174.600 -0.045 0.000 1.141 110 S CA -1.004 57.168 58.200 -0.047 0.000 0.843 110 S CB 2.263 65.446 63.200 -0.028 0.000 1.122 110 S HN -0.839 7.390 8.310 -0.072 0.037 0.468 111 A N 1.953 124.756 122.820 -0.029 0.000 2.440 111 A HA 0.082 nan 4.320 nan 0.000 0.251 111 A C -0.926 176.657 177.584 -0.002 0.000 1.089 111 A CA 0.009 52.038 52.037 -0.013 0.000 0.779 111 A CB 0.449 19.451 19.000 0.003 0.000 1.022 111 A HN 0.212 8.348 8.150 -0.023 0.000 0.492 112 A N 2.302 125.127 122.820 0.008 0.000 2.366 112 A HA 0.057 nan 4.320 nan 0.000 0.249 112 A C -0.625 176.970 177.584 0.018 0.000 1.084 112 A CA -0.649 51.398 52.037 0.017 0.000 0.794 112 A CB 0.676 19.695 19.000 0.032 0.000 1.034 112 A HN 0.270 8.426 8.150 0.010 0.000 0.491 113 S N 0.031 115.740 115.700 0.015 0.000 2.457 113 S HA 0.095 nan 4.470 nan 0.000 0.289 113 S C -0.718 173.895 174.600 0.022 0.000 1.163 113 S CA -0.514 57.695 58.200 0.014 0.000 1.078 113 S CB 0.718 63.921 63.200 0.005 0.000 0.987 113 S HN 0.185 8.852 8.310 0.012 -0.350 0.482 114 L N 4.563 125.802 121.223 0.027 0.000 2.289 114 L HA 0.337 nan 4.340 nan 0.000 0.285 114 L C -0.750 176.137 176.870 0.028 0.000 1.049 114 L CA -0.445 54.416 54.840 0.034 0.000 0.804 114 L CB 0.787 42.871 42.059 0.042 0.000 1.195 114 L HN 0.254 8.498 8.230 0.024 0.000 0.428 115 N N 4.642 123.359 118.700 0.029 0.000 3.550 115 N HA 0.261 nan 4.740 nan 0.000 0.345 115 N C -0.702 174.824 175.510 0.027 0.000 1.647 115 N CA -0.574 52.489 53.050 0.023 0.000 0.737 115 N CB 1.191 39.688 38.487 0.015 0.000 2.178 115 N HN 0.585 8.985 8.380 0.034 0.000 0.638 116 S N -1.743 113.971 115.700 0.023 0.000 2.436 116 S HA -0.051 nan 4.470 nan 0.000 0.228 116 S C 0.563 175.178 174.600 0.025 0.000 1.014 116 S CA 2.420 60.636 58.200 0.026 0.000 0.950 116 S CB 0.229 63.441 63.200 0.021 0.000 0.784 116 S HN 0.100 8.421 8.310 0.018 0.000 0.504 117 R N -1.686 118.826 120.500 0.020 0.000 2.254 117 R HA 0.091 nan 4.340 nan 0.000 0.195 117 R C -0.908 175.403 176.300 0.019 0.000 0.957 117 R CA 0.644 56.753 56.100 0.015 0.000 1.024 117 R CB 1.410 31.718 30.300 0.013 0.000 0.952 117 R HN -0.212 8.328 8.270 0.019 -0.258 0.484 118 V N -0.821 119.112 119.914 0.030 0.000 2.447 118 V HA 0.325 nan 4.120 nan 0.000 0.292 118 V C -2.322 173.807 176.094 0.059 0.000 1.021 118 V CA -1.385 60.941 62.300 0.044 0.000 0.850 118 V CB 1.994 33.842 31.823 0.041 0.000 1.005 118 V HN -0.581 7.817 8.190 0.030 -0.191 0.426 119 A N 6.985 129.856 122.820 0.085 0.000 2.594 119 A HA 0.653 nan 4.320 nan 0.000 0.291 119 A C -2.846 174.829 177.584 0.152 0.000 1.105 119 A CA -1.114 50.986 52.037 0.105 0.000 0.694 119 A CB 3.300 22.364 19.000 0.108 0.000 1.291 119 A HN 0.053 8.161 8.150 0.091 0.097 0.410 120 S N -1.532 114.244 115.700 0.127 0.000 2.646 120 S HA 0.355 nan 4.470 nan 0.000 0.276 120 S C -0.911 173.747 174.600 0.097 0.000 1.222 120 S CA -1.070 57.206 58.200 0.127 0.000 1.014 120 S CB 1.099 64.350 63.200 0.085 0.000 0.991 120 S HN -0.123 8.246 8.310 0.098 0.000 0.533 121 I N 0.783 121.364 120.570 0.018 0.000 2.437 121 I HA 0.127 nan 4.170 nan 0.000 0.298 121 I C -1.017 175.041 176.117 -0.098 0.000 0.984 121 I CA -2.152 59.047 61.300 -0.169 0.000 1.214 121 I CB 2.275 39.931 38.000 -0.574 0.000 1.365 121 I HN 0.129 8.369 8.210 0.050 0.000 0.469 122 S N 7.385 123.028 115.700 -0.096 0.000 2.564 122 S HA 0.034 nan 4.470 nan 0.000 0.278 122 S C -0.871 173.694 174.600 -0.058 0.000 1.333 122 S CA -0.311 57.854 58.200 -0.057 0.000 1.048 122 S CB 0.685 63.857 63.200 -0.047 0.000 0.900 122 S HN 0.402 8.643 8.310 -0.115 0.000 0.505 123 L N 4.620 125.824 121.223 -0.031 0.000 2.399 123 L HA 0.216 nan 4.340 nan 0.000 0.266 123 L C -1.923 174.940 176.870 -0.012 0.000 1.114 123 L CA -3.071 51.760 54.840 -0.014 0.000 0.804 123 L CB 0.494 42.551 42.059 -0.003 0.000 1.146 123 L HN 0.134 8.349 8.230 -0.025 0.000 0.451 124 P HA 0.092 nan 4.420 nan 0.000 0.277 124 P C -1.508 175.789 177.300 -0.005 0.000 1.240 124 P CA -0.545 62.550 63.100 -0.008 0.000 0.798 124 P CB 0.827 32.525 31.700 -0.003 0.000 0.979 128 c N 0.801 119.376 118.600 -0.041 0.000 2.539 128 c HA 0.062 nan 4.570 nan 0.000 0.392 128 c C 0.084 174.118 174.090 -0.094 0.000 1.269 128 c CA -0.670 55.621 56.329 -0.063 0.000 2.250 128 c CB 0.258 42.735 42.510 -0.055 0.000 2.584 128 c HN 0.056 8.264 8.230 -0.037 0.000 0.589 129 A N 4.533 127.264 122.820 -0.149 0.000 2.354 129 A HA 0.194 nan 4.320 nan 0.000 0.269 129 A C -0.411 177.066 177.584 -0.178 0.000 1.109 129 A CA -0.114 51.822 52.037 -0.169 0.000 0.800 129 A CB 0.541 19.404 19.000 -0.229 0.000 1.045 129 A HN 0.206 8.248 8.150 -0.181 0.000 0.489 133 G N 0.331 109.095 108.800 -0.060 0.000 2.304 133 G HA2 -0.342 nan 3.960 nan 0.000 0.252 133 G HA3 -0.342 nan 3.960 nan 0.000 0.252 133 G C -0.017 174.849 174.900 -0.057 0.000 1.014 133 G CA 0.379 45.449 45.100 -0.050 0.000 0.619 133 G HN 0.323 8.577 8.290 -0.061 0.000 0.525 134 T N 3.398 117.907 114.554 -0.075 0.000 2.934 134 T HA -0.181 nan 4.350 nan 0.000 0.306 134 T C -1.154 173.505 174.700 -0.069 0.000 1.042 134 T CA 1.214 63.269 62.100 -0.075 0.000 1.145 134 T CB 0.175 68.981 68.868 -0.103 0.000 0.982 134 T HN -0.556 7.546 8.240 -0.086 0.086 0.544 135 Q N 4.070 123.844 119.800 -0.044 0.000 2.230 135 Q HA 0.632 nan 4.340 nan 0.000 0.248 135 Q C -1.272 174.712 176.000 -0.027 0.000 0.915 135 Q CA -0.432 55.355 55.803 -0.028 0.000 0.900 135 Q CB 2.273 31.011 28.738 0.001 0.000 1.229 135 Q HN 0.199 8.447 8.270 -0.037 0.000 0.439 136 c N 1.943 120.531 118.600 -0.020 0.000 2.994 136 c HA 0.749 nan 4.570 nan 0.000 0.304 136 c C -1.770 172.326 174.090 0.010 0.000 1.273 136 c CA -1.476 54.841 56.329 -0.019 0.000 1.537 136 c CB 4.075 46.555 42.510 -0.049 0.000 2.001 136 c HN 0.456 8.576 8.230 -0.016 0.101 0.471 137 L N 1.408 122.645 121.223 0.023 0.000 2.305 137 L HA 0.833 nan 4.340 nan 0.000 0.284 137 L C -2.273 174.608 176.870 0.018 0.000 1.013 137 L CA -1.153 53.712 54.840 0.041 0.000 0.819 137 L CB 2.441 44.545 42.059 0.075 0.000 1.227 137 L HN 0.705 8.841 8.230 0.020 0.105 0.417 138 I N 8.331 128.896 120.570 -0.009 0.000 2.378 138 I HA 0.558 nan 4.170 nan 0.000 0.291 138 I C -1.699 174.386 176.117 -0.054 0.000 0.992 138 I CA -0.884 60.405 61.300 -0.019 0.000 1.154 138 I CB 1.276 39.262 38.000 -0.023 0.000 1.315 138 I HN 1.035 9.243 8.210 -0.003 0.000 0.448 139 S N 6.225 121.884 115.700 -0.068 0.000 2.634 139 S HA 0.840 nan 4.470 nan 0.000 0.296 139 S C -0.696 173.776 174.600 -0.213 0.000 1.104 139 S CA -2.309 55.780 58.200 -0.185 0.000 0.920 139 S CB 3.470 66.532 63.200 -0.230 0.000 1.111 139 S HN -0.094 8.205 8.310 -0.019 0.000 0.493 140 G N -1.735 106.840 108.800 -0.375 0.000 2.321 140 G HA2 0.254 nan 3.960 nan 0.000 0.298 140 G HA3 0.254 nan 3.960 nan 0.000 0.298 140 G C -2.209 172.425 174.900 -0.443 0.000 1.385 140 G CA 0.465 45.346 45.100 -0.365 0.000 0.856 140 G HN 0.303 8.326 8.290 -0.446 0.000 0.584 141 W N 0.362 121.614 121.300 -0.081 0.000 3.067 141 W HA 0.367 nan 4.660 nan 0.000 0.417 141 W C -0.070 176.462 176.519 0.021 0.000 1.029 141 W CA -1.098 56.166 57.345 -0.136 0.000 1.992 141 W CB 0.394 29.600 29.460 -0.424 0.000 1.122 141 W HN 0.563 8.851 8.180 0.180 0.000 0.681 142 G N 0.415 109.364 108.800 0.249 0.000 2.588 142 G HA2 -0.076 nan 3.960 nan 0.000 0.281 142 G HA3 -0.076 nan 3.960 nan 0.000 0.281 142 G C -0.737 174.181 174.900 0.030 0.000 1.236 142 G CA -0.780 44.495 45.100 0.292 0.000 0.969 142 G HN -0.423 8.181 8.290 0.164 -0.216 0.504 143 N N 0.591 119.146 118.700 -0.242 0.000 2.292 143 N HA -0.246 nan 4.740 nan 0.000 0.258 143 N C 0.867 176.227 175.510 -0.251 0.000 1.261 143 N CA 1.200 53.887 53.050 -0.606 0.000 0.845 143 N CB 0.557 38.723 38.487 -0.535 0.000 1.064 143 N HN 0.218 8.600 8.380 0.004 0.000 0.471 144 T N 0.852 115.266 114.554 -0.232 0.000 3.069 144 T HA 0.130 nan 4.350 nan 0.000 0.252 144 T C -0.337 174.313 174.700 -0.083 0.000 1.053 144 T CA -0.143 61.888 62.100 -0.115 0.000 0.964 144 T CB 0.928 69.746 68.868 -0.083 0.000 1.005 144 T HN 0.208 8.263 8.240 -0.309 0.000 0.532 145 K N 1.376 121.716 120.400 -0.100 0.000 2.259 145 K HA 0.294 nan 4.320 nan 0.000 0.252 145 K C -0.715 175.861 176.600 -0.041 0.000 0.936 145 K CA -0.994 55.257 56.287 -0.060 0.000 0.810 145 K CB 1.453 33.919 32.500 -0.058 0.000 1.143 145 K HN -0.921 7.359 8.250 -0.154 -0.122 0.427 146 S N 1.460 117.149 115.700 -0.017 0.000 2.395 146 S HA -0.163 nan 4.470 nan 0.000 0.225 146 S C -0.607 173.995 174.600 0.004 0.000 1.027 146 S CA 1.731 59.930 58.200 -0.001 0.000 0.965 146 S CB 0.558 63.761 63.200 0.006 0.000 0.812 146 S HN 0.247 8.547 8.310 -0.016 0.000 0.482 147 S N 1.198 116.898 115.700 0.000 0.000 2.596 147 S HA 0.160 nan 4.470 nan 0.000 0.318 147 S C -1.039 173.562 174.600 0.002 0.000 1.097 147 S CA -0.073 58.131 58.200 0.006 0.000 1.080 147 S CB 1.544 64.749 63.200 0.008 0.000 0.991 147 S HN -0.500 7.808 8.310 -0.004 0.000 0.471 148 G N 1.839 110.643 108.800 0.007 0.000 2.566 148 G HA2 -0.262 nan 3.960 nan 0.000 0.599 148 G HA3 -0.262 nan 3.960 nan 0.000 0.599 148 G C -2.642 172.253 174.900 -0.008 0.000 1.292 148 G CA -0.662 44.443 45.100 0.008 0.000 0.922 148 G HN -0.003 8.296 8.290 0.015 0.000 0.514 149 T N -4.430 110.122 114.554 -0.002 0.000 2.991 149 T HA 0.427 nan 4.350 nan 0.000 0.303 149 T C -1.525 173.155 174.700 -0.033 0.000 1.015 149 T CA -1.126 60.953 62.100 -0.035 0.000 1.007 149 T CB 2.357 71.297 68.868 0.119 0.000 1.034 149 T HN -0.358 7.891 8.240 0.016 0.000 0.446 150 S N 2.435 118.040 115.700 -0.159 0.000 2.668 150 S HA 0.250 nan 4.470 nan 0.000 0.277 150 S C -2.130 172.346 174.600 -0.207 0.000 1.170 150 S CA -0.976 57.187 58.200 -0.063 0.000 0.994 150 S CB 1.876 65.056 63.200 -0.033 0.000 1.051 150 S HN 0.764 9.228 8.310 -0.303 -0.336 0.484 151 Y N 3.887 124.215 120.300 0.047 0.000 2.335 151 Y HA 0.275 nan 4.550 nan 0.000 0.339 151 Y C -1.417 174.521 175.900 0.062 0.000 0.987 151 Y CA -2.376 55.761 58.100 0.062 0.000 1.140 151 Y CB 0.272 38.774 38.460 0.070 0.000 1.173 151 Y HN 0.296 8.751 8.280 0.292 0.000 0.486 152 P HA 0.023 nan 4.420 nan 0.000 0.269 152 P C -1.579 175.840 177.300 0.199 0.000 1.215 152 P CA -0.104 63.081 63.100 0.142 0.000 0.780 152 P CB 1.877 33.633 31.700 0.095 0.000 0.898 153 D N -0.428 120.068 120.400 0.160 0.000 2.355 153 D HA -0.011 nan 4.640 nan 0.000 0.206 153 D C -1.222 175.233 176.300 0.259 0.000 1.010 153 D CA 1.123 55.213 54.000 0.150 0.000 0.875 153 D CB 0.669 41.521 40.800 0.087 0.000 0.966 153 D HN 0.567 9.011 8.370 0.124 0.000 0.512 154 V N -8.590 111.471 119.914 0.246 0.000 2.994 154 V HA 0.558 nan 4.120 nan 0.000 0.318 154 V C -1.263 174.882 176.094 0.085 0.000 1.085 154 V CA -3.483 58.963 62.300 0.243 0.000 0.998 154 V CB 2.770 34.659 31.823 0.109 0.000 1.063 154 V HN -0.889 7.406 8.190 0.175 0.000 0.447 155 L N 1.572 122.738 121.223 -0.094 0.000 2.367 155 L HA 0.198 nan 4.340 nan 0.000 0.275 155 L C -0.663 175.985 176.870 -0.369 0.000 1.129 155 L CA 0.567 55.063 54.840 -0.572 0.000 0.839 155 L CB 1.211 42.877 42.059 -0.656 0.000 1.133 155 L HN -0.154 8.320 8.230 0.044 -0.218 0.453 156 K N 5.264 125.421 120.400 -0.405 0.000 2.118 156 K HA 0.683 nan 4.320 nan 0.000 0.254 156 K C -1.569 174.787 176.600 -0.407 0.000 0.961 156 K CA -2.210 53.879 56.287 -0.330 0.000 0.876 156 K CB 2.327 34.696 32.500 -0.218 0.000 1.077 156 K HN 0.051 7.996 8.250 -0.508 0.000 0.440 157 c N -0.120 118.139 118.600 -0.569 0.000 2.634 157 c HA 0.902 nan 4.570 nan 0.000 0.313 157 c C -1.979 171.771 174.090 -0.566 0.000 1.198 157 c CA -0.562 55.374 56.329 -0.654 0.000 1.605 157 c CB 3.019 44.933 42.510 -0.993 0.000 2.196 157 c HN 0.647 8.490 8.230 -0.646 0.000 0.486 158 L N 1.805 122.905 121.223 -0.205 0.000 2.464 158 L HA 0.396 nan 4.340 nan 0.000 0.266 158 L C -2.745 174.199 176.870 0.124 0.000 0.965 158 L CA -0.180 54.676 54.840 0.027 0.000 0.833 158 L CB 4.257 46.347 42.059 0.052 0.000 1.296 158 L HN 0.846 8.982 8.230 -0.157 0.000 0.405 159 K N 6.830 127.369 120.400 0.232 0.000 2.211 159 K HA 0.616 nan 4.320 nan 0.000 0.275 159 K C -1.502 175.217 176.600 0.198 0.000 1.024 159 K CA -0.662 55.735 56.287 0.183 0.000 0.887 159 K CB 1.336 33.948 32.500 0.187 0.000 1.084 159 K HN 0.396 8.829 8.250 0.304 0.000 0.463 160 A N 4.627 127.502 122.820 0.092 0.000 2.520 160 A HA 0.620 nan 4.320 nan 0.000 0.298 160 A C -3.355 174.164 177.584 -0.109 0.000 1.051 160 A CA -2.677 49.346 52.037 -0.024 0.000 0.690 160 A CB 2.341 21.315 19.000 -0.043 0.000 1.281 160 A HN 0.744 8.923 8.150 0.048 0.000 0.402 161 P HA 0.543 nan 4.420 nan 0.000 0.279 161 P C -1.277 175.955 177.300 -0.113 0.000 1.252 161 P CA -1.154 61.866 63.100 -0.134 0.000 0.811 161 P CB 1.095 32.717 31.700 -0.129 0.000 1.035 162 I N -0.144 120.375 120.570 -0.086 0.000 2.471 162 I HA 0.111 nan 4.170 nan 0.000 0.286 162 I C -0.232 175.862 176.117 -0.037 0.000 1.079 162 I CA 0.181 61.449 61.300 -0.054 0.000 1.398 162 I CB 0.141 38.029 38.000 -0.187 0.000 1.403 162 I HN 0.109 8.260 8.210 -0.098 0.000 0.530 163 L N 6.850 128.085 121.223 0.020 0.000 2.421 163 L HA 0.439 nan 4.340 nan 0.000 0.263 163 L C -0.407 176.478 176.870 0.024 0.000 1.122 163 L CA -0.891 53.957 54.840 0.013 0.000 0.804 163 L CB 0.263 42.339 42.059 0.029 0.000 1.150 163 L HN 0.237 8.522 8.230 0.092 0.000 0.457 164 S N -0.149 115.558 115.700 0.012 0.000 2.572 164 S HA -0.098 nan 4.470 nan 0.000 0.279 164 S C 0.362 174.983 174.600 0.035 0.000 1.341 164 S CA -0.469 57.739 58.200 0.013 0.000 1.043 164 S CB 1.504 64.707 63.200 0.005 0.000 0.887 164 S HN 0.025 8.338 8.310 0.005 0.000 0.516 165 D N 2.352 122.774 120.400 0.038 0.000 2.218 165 D HA -0.194 nan 4.640 nan 0.000 0.204 165 D C 2.138 178.468 176.300 0.050 0.000 0.976 165 D CA 2.948 56.982 54.000 0.056 0.000 0.853 165 D CB -0.305 40.524 40.800 0.049 0.000 0.939 165 D HN 0.593 8.978 8.370 0.024 0.000 0.481 166 S N -1.518 114.202 115.700 0.033 0.000 2.368 166 S HA -0.198 nan 4.470 nan 0.000 0.224 166 S C 2.031 176.647 174.600 0.027 0.000 1.029 166 S CA 3.400 61.617 58.200 0.028 0.000 0.988 166 S CB -0.463 62.748 63.200 0.018 0.000 0.838 166 S HN 0.050 8.352 8.310 0.026 0.024 0.462 167 S N 1.775 117.490 115.700 0.024 0.000 2.368 167 S HA -0.205 nan 4.470 nan 0.000 0.224 167 S C 2.100 176.714 174.600 0.025 0.000 1.029 167 S CA 3.360 61.570 58.200 0.016 0.000 0.988 167 S CB -0.827 62.380 63.200 0.011 0.000 0.838 167 S HN -0.507 7.725 8.310 0.025 0.092 0.462 168 c N 3.290 121.924 118.600 0.057 0.000 2.413 168 c HA -0.346 nan 4.570 nan 0.000 0.277 168 c C 1.781 175.941 174.090 0.117 0.000 1.228 168 c CA 4.309 60.699 56.329 0.101 0.000 1.731 168 c CB -1.581 41.004 42.510 0.125 0.000 2.042 168 c HN 0.059 8.324 8.230 0.059 0.000 0.468 169 K N -1.210 119.247 120.400 0.096 0.000 2.057 169 K HA -0.385 nan 4.320 nan 0.000 0.207 169 K C 1.965 178.603 176.600 0.063 0.000 1.049 169 K CA 3.185 59.530 56.287 0.095 0.000 0.931 169 K CB -0.261 32.283 32.500 0.073 0.000 0.714 169 K HN 0.062 8.364 8.250 0.087 0.000 0.440 170 S N -2.410 113.308 115.700 0.029 0.000 2.423 170 S HA -0.126 nan 4.470 nan 0.000 0.231 170 S C 1.319 175.895 174.600 -0.040 0.000 1.014 170 S CA 2.419 60.620 58.200 0.002 0.000 0.965 170 S CB 0.258 63.456 63.200 -0.003 0.000 0.785 170 S HN -0.222 8.105 8.310 0.029 0.000 0.495 171 A N -0.355 122.414 122.820 -0.084 0.000 1.897 171 A HA -0.059 nan 4.320 nan 0.000 0.215 171 A C 0.190 177.533 177.584 -0.402 0.000 1.181 171 A CA 2.138 54.019 52.037 -0.261 0.000 0.620 171 A CB 0.920 19.727 19.000 -0.321 0.000 0.821 171 A HN -0.348 7.677 8.150 -0.043 0.099 0.443 172 Y N -4.482 115.841 120.300 0.038 0.000 2.747 172 Y HA 0.478 nan 4.550 nan 0.000 0.362 172 Y C -2.501 173.449 175.900 0.084 0.000 1.026 172 Y CA -4.055 54.094 58.100 0.081 0.000 1.135 172 Y CB -0.429 38.102 38.460 0.117 0.000 1.175 172 Y HN -0.097 8.228 8.280 0.077 0.000 0.643 173 P HA -0.146 nan 4.420 nan 0.000 0.262 173 P C 0.244 177.613 177.300 0.115 0.000 1.199 173 P CA 0.885 64.048 63.100 0.104 0.000 0.763 173 P CB -0.331 31.405 31.700 0.060 0.000 0.790 174 G N 4.507 113.368 108.800 0.101 0.000 2.179 174 G HA2 -0.383 nan 3.960 nan 0.000 0.257 174 G HA3 -0.383 nan 3.960 nan 0.000 0.257 174 G C -0.136 174.820 174.900 0.094 0.000 1.010 174 G CA 0.672 45.820 45.100 0.080 0.000 0.736 174 G HN 0.511 8.858 8.290 0.095 0.000 0.513 175 Q N -2.966 116.926 119.800 0.152 0.000 2.179 175 Q HA 0.096 nan 4.340 nan 0.000 0.244 175 Q C -0.568 175.554 176.000 0.203 0.000 0.808 175 Q CA -0.272 55.634 55.803 0.171 0.000 0.955 175 Q CB 1.971 30.873 28.738 0.272 0.000 1.141 175 Q HN -0.326 8.022 8.270 0.181 0.031 0.485 176 I N 0.665 121.348 120.570 0.188 0.000 2.325 176 I HA -0.038 nan 4.170 nan 0.000 0.291 176 I C -0.122 176.069 176.117 0.123 0.000 1.019 176 I CA -1.597 59.804 61.300 0.168 0.000 1.302 176 I CB -0.996 37.096 38.000 0.154 0.000 1.401 176 I HN -0.176 8.134 8.210 0.168 0.000 0.485 177 T N 4.132 118.756 114.554 0.116 0.000 2.852 177 T HA 0.345 nan 4.350 nan 0.000 0.281 177 T C 1.361 176.110 174.700 0.083 0.000 0.993 177 T CA -1.648 60.502 62.100 0.082 0.000 0.933 177 T CB 1.928 70.838 68.868 0.069 0.000 1.187 177 T HN -0.362 7.962 8.240 0.140 0.000 0.559 178 S N -1.175 114.560 115.700 0.058 0.000 2.547 178 S HA -0.226 nan 4.470 nan 0.000 0.235 178 S C 0.215 174.855 174.600 0.066 0.000 0.980 178 S CA 2.593 60.824 58.200 0.051 0.000 0.941 178 S CB -0.199 63.012 63.200 0.019 0.000 0.763 178 S HN 0.292 8.628 8.310 0.043 0.000 0.532 179 N N -0.733 118.021 118.700 0.089 0.000 2.251 179 N HA 0.152 nan 4.740 nan 0.000 0.217 179 N C -1.749 173.883 175.510 0.203 0.000 1.124 179 N CA -0.604 52.529 53.050 0.139 0.000 0.843 179 N CB 1.010 39.595 38.487 0.163 0.000 1.024 179 N HN -0.621 7.737 8.380 0.090 0.077 0.501 180 M N -0.463 119.246 119.600 0.181 0.000 2.457 180 M HA 0.482 nan 4.480 nan 0.000 0.300 180 M C -2.104 174.336 176.300 0.233 0.000 1.141 180 M CA -0.160 55.235 55.300 0.158 0.000 0.901 180 M CB 4.654 37.327 32.600 0.122 0.000 1.687 180 M HN -0.774 7.532 8.290 0.161 0.080 0.449 181 F N -3.112 116.891 119.950 0.089 0.000 2.613 181 F HA 0.604 nan 4.527 nan 0.000 0.314 181 F C -2.556 173.311 175.800 0.113 0.000 1.075 181 F CA -2.715 55.336 58.000 0.085 0.000 0.945 181 F CB 3.257 42.306 39.000 0.080 0.000 1.310 181 F HN 0.434 8.696 8.300 -0.063 0.000 0.467 182 c N 0.999 119.806 118.600 0.345 0.000 2.358 182 c HA 0.775 nan 4.570 nan 0.000 0.342 182 c C -1.406 172.910 174.090 0.377 0.000 1.234 182 c CA -0.849 55.627 56.329 0.244 0.000 1.969 182 c CB 1.666 44.272 42.510 0.159 0.000 2.346 182 c HN 0.926 9.370 8.230 0.357 0.000 0.525 183 A N 4.170 127.203 122.820 0.356 0.000 2.499 183 A HA 0.571 nan 4.320 nan 0.000 0.280 183 A C -2.444 175.201 177.584 0.101 0.000 1.135 183 A CA -0.376 51.769 52.037 0.181 0.000 0.744 183 A CB 2.198 21.212 19.000 0.023 0.000 1.213 183 A HN 0.408 8.817 8.150 0.431 0.000 0.434 184 Y N 2.675 123.008 120.300 0.055 0.000 2.383 184 Y HA -0.049 nan 4.550 nan 0.000 0.344 184 Y C 1.002 176.917 175.900 0.025 0.000 0.986 184 Y CA -1.014 57.107 58.100 0.036 0.000 1.175 184 Y CB 0.653 39.132 38.460 0.031 0.000 1.152 184 Y HN 0.181 8.536 8.280 0.126 0.000 0.511 185 L N 5.159 126.449 121.223 0.111 0.000 2.191 185 L HA -0.369 nan 4.340 nan 0.000 0.212 185 L C 1.362 178.274 176.870 0.069 0.000 1.103 185 L CA 2.747 57.624 54.840 0.061 0.000 0.769 185 L CB -0.561 41.516 42.059 0.031 0.000 0.908 185 L HN 0.542 8.823 8.230 0.084 0.000 0.438 186 E N -3.448 116.815 120.200 0.105 0.000 2.347 186 E HA -0.130 nan 4.350 nan 0.000 0.196 186 E C 0.800 177.439 176.600 0.065 0.000 1.008 186 E CA 0.247 56.689 56.400 0.071 0.000 0.852 186 E CB -0.337 29.402 29.700 0.065 0.000 0.783 186 E HN 0.176 8.603 8.360 0.148 0.022 0.505 187 G N 0.746 109.611 108.800 0.108 0.000 3.307 187 G HA2 -0.412 nan 3.960 nan 0.000 0.686 187 G HA3 -0.412 nan 3.960 nan 0.000 0.686 187 G C -0.852 174.077 174.900 0.049 0.000 0.983 187 G CA -0.313 44.839 45.100 0.086 0.000 0.804 187 G HN -0.463 7.753 8.290 0.171 0.177 0.531 188 K N 1.820 122.231 120.400 0.019 0.000 6.677 188 K HA -0.591 nan 4.320 nan 0.000 0.638 188 K C -2.090 174.622 176.600 0.186 0.000 2.505 188 K CA 1.203 57.531 56.287 0.068 0.000 1.869 188 K CB 0.184 32.678 32.500 -0.010 0.000 1.896 188 K HN 0.140 8.429 8.250 0.066 0.000 0.278 189 D N -1.304 119.178 120.400 0.137 0.000 2.742 189 D HA 0.341 nan 4.640 nan 0.000 0.262 189 D C -1.544 174.822 176.300 0.111 0.000 1.240 189 D CA -0.475 53.611 54.000 0.143 0.000 0.752 189 D CB 4.459 45.326 40.800 0.111 0.000 1.290 189 D HN 0.018 8.446 8.370 0.096 0.000 0.420 190 S N -0.490 115.291 115.700 0.134 0.000 2.614 190 S HA 0.557 nan 4.470 nan 0.000 0.265 190 S C -1.040 173.603 174.600 0.071 0.000 1.303 190 S CA -0.426 57.841 58.200 0.111 0.000 1.000 190 S CB 0.999 64.305 63.200 0.178 0.000 0.935 190 S HN 0.168 8.586 8.310 0.181 0.000 0.551 191 c N -0.609 118.035 118.600 0.074 0.000 3.293 191 c HA 0.318 nan 4.570 nan 0.000 0.362 191 c C -1.507 172.655 174.090 0.120 0.000 1.539 191 c CA -0.730 55.641 56.329 0.071 0.000 1.201 191 c CB 2.925 45.455 42.510 0.032 0.000 1.770 191 c HN -0.063 8.431 8.230 0.092 -0.209 0.440 192 Q N 2.319 122.205 119.800 0.144 0.000 2.262 192 Q HA -0.204 nan 4.340 nan 0.000 0.298 192 Q C 0.606 176.811 176.000 0.342 0.000 1.083 192 Q CA 2.283 58.223 55.803 0.228 0.000 0.962 192 Q CB -0.540 28.346 28.738 0.247 0.000 1.104 192 Q HN 0.744 9.080 8.270 0.111 0.000 0.376 193 G N 4.468 113.467 108.800 0.332 0.000 2.231 193 G HA2 -0.377 nan 3.960 nan 0.000 0.206 193 G HA3 -0.377 nan 3.960 nan 0.000 0.206 193 G C 0.338 175.463 174.900 0.375 0.000 0.996 193 G CA 0.635 45.983 45.100 0.413 0.000 0.645 193 G HN 0.712 9.167 8.290 0.276 0.000 0.498 194 D N 1.124 121.679 120.400 0.259 0.000 2.360 194 D HA 0.104 nan 4.640 nan 0.000 0.210 194 D C -0.199 176.209 176.300 0.180 0.000 1.047 194 D CA 0.851 54.974 54.000 0.206 0.000 0.854 194 D CB 0.439 41.324 40.800 0.142 0.000 0.936 194 D HN 0.185 8.638 8.370 0.232 0.056 0.514 195 S N -0.748 115.065 115.700 0.188 0.000 2.558 195 S HA -0.158 nan 4.470 nan 0.000 0.293 195 S C 1.100 175.719 174.600 0.031 0.000 1.292 195 S CA 2.236 60.530 58.200 0.157 0.000 1.063 195 S CB -0.293 63.075 63.200 0.280 0.000 0.831 195 S HN -0.128 8.280 8.310 0.220 0.034 0.499 196 G N 5.192 113.999 108.800 0.013 0.000 2.217 196 G HA2 -0.407 nan 3.960 nan 0.000 0.246 196 G HA3 -0.407 nan 3.960 nan 0.000 0.246 196 G C -0.599 174.332 174.900 0.052 0.000 0.990 196 G CA 0.285 45.374 45.100 -0.018 0.000 0.627 196 G HN 0.475 8.804 8.290 0.065 0.000 0.522 197 G N 0.499 109.354 108.800 0.093 0.000 2.616 197 G HA2 0.306 nan 3.960 nan 0.000 0.268 197 G HA3 0.306 nan 3.960 nan 0.000 0.268 197 G C -2.711 172.262 174.900 0.122 0.000 1.213 197 G CA -1.951 43.215 45.100 0.111 0.000 0.926 197 G HN -0.496 7.775 8.290 0.102 0.080 0.523 198 P HA 0.273 nan 4.420 nan 0.000 0.284 198 P C -1.782 175.572 177.300 0.091 0.000 1.253 198 P CA -0.613 62.570 63.100 0.139 0.000 0.800 198 P CB 0.858 32.711 31.700 0.256 0.000 0.961 199 V N 2.626 122.575 119.914 0.058 0.000 2.326 199 V HA 0.350 nan 4.120 nan 0.000 0.281 199 V C -1.222 174.885 176.094 0.020 0.000 1.015 199 V CA -0.824 61.475 62.300 -0.002 0.000 0.823 199 V CB 0.801 32.583 31.823 -0.068 0.000 1.009 199 V HN -0.061 8.175 8.190 0.077 0.000 0.436 200 V N 7.819 127.737 119.914 0.007 0.000 2.384 200 V HA 0.645 nan 4.120 nan 0.000 0.287 200 V C -1.422 174.658 176.094 -0.024 0.000 1.020 200 V CA -1.274 61.006 62.300 -0.034 0.000 0.850 200 V CB 1.975 33.760 31.823 -0.064 0.000 0.987 200 V HN 0.630 8.835 8.190 0.025 0.000 0.436 201 c N 8.604 127.178 118.600 -0.043 0.000 2.408 201 c HA 0.627 nan 4.570 nan 0.000 0.321 201 c C 0.155 174.218 174.090 -0.046 0.000 1.245 201 c CA -1.859 54.442 56.329 -0.046 0.000 1.523 201 c CB 2.131 44.594 42.510 -0.078 0.000 2.178 201 c HN 0.674 8.873 8.230 -0.053 0.000 0.488 202 S N 4.657 120.338 115.700 -0.031 0.000 3.581 202 S HA -0.387 nan 4.470 nan 0.000 0.354 202 S C 0.249 174.832 174.600 -0.028 0.000 1.059 202 S CA 1.332 59.516 58.200 -0.026 0.000 1.060 202 S CB -1.739 61.440 63.200 -0.034 0.000 0.908 202 S HN 1.170 9.467 8.310 -0.022 0.000 0.475 203 G N -4.738 104.045 108.800 -0.029 0.000 2.162 203 G HA2 -0.525 nan 3.960 nan 0.000 0.260 203 G HA3 -0.525 nan 3.960 nan 0.000 0.260 203 G C -1.415 173.438 174.900 -0.078 0.000 0.976 203 G CA 0.271 45.346 45.100 -0.042 0.000 0.655 203 G HN 0.358 8.631 8.290 -0.020 0.006 0.533 210 Q N 1.282 121.106 119.800 0.041 0.000 2.350 210 Q HA 0.239 nan 4.340 nan 0.000 0.225 210 Q C -0.309 175.874 176.000 0.304 0.000 0.878 210 Q CA 0.180 56.039 55.803 0.093 0.000 0.935 210 Q CB 2.978 31.698 28.738 -0.030 0.000 1.099 210 Q HN 0.660 8.946 8.270 0.027 0.000 0.527 211 G N -2.898 106.083 108.800 0.302 0.000 2.708 211 G HA2 0.621 nan 3.960 nan 0.000 0.289 211 G HA3 0.621 nan 3.960 nan 0.000 0.289 211 G C -3.220 171.783 174.900 0.171 0.000 1.416 211 G CA -0.392 44.904 45.100 0.326 0.000 0.829 211 G HN -0.389 8.010 8.290 0.181 0.000 0.480 212 I N -0.829 119.833 120.570 0.155 0.000 2.499 212 I HA 0.366 nan 4.170 nan 0.000 0.288 212 I C -0.637 175.602 176.117 0.204 0.000 1.048 212 I CA -1.322 60.065 61.300 0.145 0.000 1.062 212 I CB 3.965 42.018 38.000 0.088 0.000 1.238 212 I HN -0.289 7.999 8.210 0.129 0.000 0.426 213 V N 7.152 127.209 119.914 0.237 0.000 2.475 213 V HA -0.228 nan 4.120 nan 0.000 0.292 213 V C -0.640 175.505 176.094 0.086 0.000 1.003 213 V CA 1.996 64.403 62.300 0.178 0.000 1.120 213 V CB -1.975 29.964 31.823 0.193 0.000 0.937 213 V HN 0.332 8.643 8.190 0.202 0.000 0.476 214 S N 8.479 124.136 115.700 -0.071 0.000 3.142 214 S HA 0.543 nan 4.470 nan 0.000 0.223 214 S C -1.196 173.505 174.600 0.168 0.000 0.939 214 S CA 0.861 59.134 58.200 0.121 0.000 0.826 214 S CB 2.305 65.559 63.200 0.090 0.000 0.823 214 S HN 0.019 8.096 8.310 -0.388 0.000 0.612 215 W N -3.588 117.550 121.300 -0.270 0.000 2.895 215 W HA 0.286 nan 4.660 nan 0.000 0.377 215 W C -2.789 173.556 176.519 -0.290 0.000 1.191 215 W CA -0.667 56.528 57.345 -0.250 0.000 1.179 215 W CB 2.326 31.637 29.460 -0.249 0.000 1.469 215 W HN 0.012 7.873 8.180 -0.531 0.000 0.577 216 G N -3.284 105.533 108.800 0.028 0.000 2.356 216 G HA2 0.016 nan 3.960 nan 0.000 0.294 216 G HA3 0.016 nan 3.960 nan 0.000 0.294 216 G C -2.333 172.684 174.900 0.195 0.000 1.423 216 G CA 0.327 45.307 45.100 -0.201 0.000 0.806 216 G HN -0.066 8.455 8.290 0.385 0.000 0.527 220 c N 1.600 120.234 118.600 0.056 0.000 3.290 220 c HA 0.240 nan 4.570 nan 0.000 0.206 220 c C -1.218 172.900 174.090 0.047 0.000 1.639 220 c CA -1.371 54.987 56.329 0.049 0.000 1.408 220 c CB -1.533 41.000 42.510 0.038 0.000 2.197 220 c HN 0.332 8.593 8.230 0.051 0.000 0.508 221 Q N 0.022 119.849 119.800 0.045 0.000 2.985 221 Q HA 0.007 nan 4.340 nan 0.000 0.218 221 Q C -2.045 173.971 176.000 0.027 0.000 1.013 221 Q CA 0.097 55.919 55.803 0.033 0.000 0.946 221 Q CB 2.637 31.395 28.738 0.033 0.000 2.194 221 Q HN 0.133 8.435 8.270 0.053 0.000 0.539 222 K N 3.962 124.372 120.400 0.017 0.000 2.451 222 K HA -0.201 nan 4.320 nan 0.000 0.280 222 K C -0.194 176.398 176.600 -0.013 0.000 1.020 222 K CA 0.946 57.239 56.287 0.011 0.000 1.008 222 K CB 0.064 32.568 32.500 0.007 0.000 0.917 222 K HN 0.373 8.632 8.250 0.016 0.000 0.478 223 N N 2.253 120.941 118.700 -0.020 0.000 2.741 223 N HA -0.412 nan 4.740 nan 0.000 0.251 223 N C -1.394 174.031 175.510 -0.142 0.000 1.112 223 N CA 1.477 54.488 53.050 -0.065 0.000 0.750 223 N CB -0.163 38.283 38.487 -0.069 0.000 1.119 223 N HN 0.700 8.978 8.380 0.004 0.105 0.561 224 K N -2.597 117.744 120.400 -0.098 0.000 2.895 224 K HA 0.449 nan 4.320 nan 0.000 0.191 224 K C -2.618 173.997 176.600 0.025 0.000 1.117 224 K CA -2.845 53.361 56.287 -0.135 0.000 0.988 224 K CB 1.073 33.541 32.500 -0.054 0.000 1.181 224 K HN -0.597 7.587 8.250 -0.032 0.046 0.598 225 P HA 0.238 nan 4.420 nan 0.000 0.276 225 P C -0.423 176.913 177.300 0.060 0.000 1.261 225 P CA -0.822 62.329 63.100 0.085 0.000 0.800 225 P CB 1.400 33.145 31.700 0.074 0.000 1.066 226 G N -2.092 106.706 108.800 -0.003 0.000 2.544 226 G HA2 0.128 nan 3.960 nan 0.000 0.242 226 G HA3 0.128 nan 3.960 nan 0.000 0.242 226 G C -1.489 173.062 174.900 -0.582 0.000 1.247 226 G CA -0.566 44.337 45.100 -0.329 0.000 0.840 226 G HN -0.293 8.114 8.290 0.102 -0.056 0.578 227 V N 1.859 121.123 119.914 -1.084 0.000 2.581 227 V HA 0.731 nan 4.120 nan 0.000 0.303 227 V C -1.080 174.273 176.094 -1.234 0.000 1.041 227 V CA -0.956 60.693 62.300 -1.084 0.000 0.907 227 V CB 1.741 32.610 31.823 -1.591 0.000 0.994 227 V HN 0.479 7.982 8.190 -1.145 0.000 0.442 228 Y N 3.385 123.313 120.300 -0.621 0.000 2.477 228 Y HA 0.384 nan 4.550 nan 0.000 0.347 228 Y C -0.416 175.212 175.900 -0.453 0.000 0.981 228 Y CA -2.187 55.527 58.100 -0.644 0.000 1.033 228 Y CB 4.056 41.790 38.460 -1.211 0.000 1.245 228 Y HN 0.920 8.867 8.280 -0.555 0.000 0.455 229 T N 5.754 120.277 114.554 -0.051 0.000 2.853 229 T HA -0.079 nan 4.350 nan 0.000 0.298 229 T C -0.554 174.277 174.700 0.218 0.000 0.978 229 T CA 1.209 63.363 62.100 0.090 0.000 1.152 229 T CB -0.304 68.602 68.868 0.064 0.000 0.914 229 T HN 0.457 8.688 8.240 -0.015 0.000 0.539 230 K N 8.112 128.735 120.400 0.372 0.000 2.171 230 K HA 0.073 nan 4.320 nan 0.000 0.274 230 K C 1.156 178.014 176.600 0.429 0.000 1.110 230 K CA -0.499 56.088 56.287 0.499 0.000 0.952 230 K CB -0.200 32.548 32.500 0.414 0.000 1.309 230 K HN 0.104 8.455 8.250 0.337 0.101 0.414 231 V N 4.512 124.658 119.914 0.387 0.000 2.469 231 V HA -0.422 nan 4.120 nan 0.000 0.251 231 V C 1.529 177.795 176.094 0.286 0.000 1.064 231 V CA 3.887 66.402 62.300 0.358 0.000 1.066 231 V CB -0.815 31.148 31.823 0.234 0.000 0.667 231 V HN 0.263 8.694 8.190 0.403 0.000 0.461 232 c N -2.149 116.550 118.600 0.166 0.000 2.419 232 c HA -0.235 nan 4.570 nan 0.000 0.283 232 c C 1.946 176.059 174.090 0.039 0.000 1.373 232 c CA 2.105 58.483 56.329 0.082 0.000 1.781 232 c CB -2.003 40.524 42.510 0.029 0.000 1.886 232 c HN 0.365 8.668 8.230 0.162 0.024 0.520 233 N N 1.241 119.930 118.700 -0.019 0.000 2.550 233 N HA -0.125 nan 4.740 nan 0.000 0.186 233 N C 0.363 175.626 175.510 -0.412 0.000 1.110 233 N CA 1.585 54.481 53.050 -0.257 0.000 0.912 233 N CB -0.210 38.021 38.487 -0.428 0.000 0.968 233 N HN -0.370 8.015 8.380 0.059 0.031 0.448 234 Y N -3.370 117.015 120.300 0.141 0.000 2.612 234 Y HA 0.067 nan 4.550 nan 0.000 0.250 234 Y C 0.307 176.352 175.900 0.242 0.000 1.175 234 Y CA 0.047 58.295 58.100 0.247 0.000 1.205 234 Y CB 0.155 38.806 38.460 0.319 0.000 1.201 234 Y HN -0.008 8.218 8.280 0.214 0.183 0.532 235 V N 1.074 121.118 119.914 0.218 0.000 2.343 235 V HA -0.498 nan 4.120 nan 0.000 0.247 235 V C 1.656 177.811 176.094 0.102 0.000 1.051 235 V CA 5.029 67.409 62.300 0.134 0.000 1.036 235 V CB -0.712 31.154 31.823 0.071 0.000 0.654 235 V HN -0.775 7.443 8.190 0.147 0.061 0.451 236 S N -1.095 114.672 115.700 0.112 0.000 2.387 236 S HA -0.280 nan 4.470 nan 0.000 0.226 236 S C 1.581 176.251 174.600 0.116 0.000 1.026 236 S CA 3.290 61.539 58.200 0.082 0.000 0.972 236 S CB -0.346 62.902 63.200 0.079 0.000 0.814 236 S HN -0.088 8.292 8.310 0.116 0.000 0.477 237 W N 2.226 123.563 121.300 0.062 0.000 2.358 237 W HA -0.239 nan 4.660 nan 0.000 0.303 237 W C 1.451 177.973 176.519 0.004 0.000 1.208 237 W CA 3.211 60.592 57.345 0.060 0.000 1.274 237 W CB -0.093 29.471 29.460 0.174 0.000 1.138 237 W HN -0.273 8.159 8.180 0.419 0.000 0.515 238 I N -0.729 119.729 120.570 -0.186 0.000 2.142 238 I HA -0.755 nan 4.170 nan 0.000 0.240 238 I C 1.936 177.790 176.117 -0.437 0.000 1.078 238 I CA 4.504 65.525 61.300 -0.464 0.000 1.343 238 I CB -0.324 37.581 38.000 -0.158 0.000 1.046 238 I HN 0.256 8.593 8.210 0.211 0.000 0.405 239 K N -0.978 119.278 120.400 -0.241 0.000 2.057 239 K HA -0.417 nan 4.320 nan 0.000 0.207 239 K C 2.647 179.102 176.600 -0.242 0.000 1.049 239 K CA 3.719 59.875 56.287 -0.220 0.000 0.931 239 K CB -0.385 32.046 32.500 -0.115 0.000 0.714 239 K HN -0.277 7.893 8.250 -0.134 0.000 0.440 240 Q N -0.847 118.828 119.800 -0.209 0.000 2.030 240 Q HA -0.313 nan 4.340 nan 0.000 0.204 240 Q C 2.659 178.498 176.000 -0.268 0.000 0.986 240 Q CA 3.692 59.388 55.803 -0.178 0.000 0.843 240 Q CB -0.221 28.456 28.738 -0.102 0.000 0.904 240 Q HN 0.060 8.226 8.270 -0.173 0.000 0.420 241 T N 2.725 117.005 114.554 -0.456 0.000 2.746 241 T HA -0.246 nan 4.350 nan 0.000 0.267 241 T C 2.707 177.086 174.700 -0.536 0.000 1.039 241 T CA 4.475 66.274 62.100 -0.502 0.000 1.142 241 T CB -0.491 67.890 68.868 -0.812 0.000 0.866 241 T HN -0.161 7.738 8.240 -0.567 0.000 0.444 242 I N 1.717 121.829 120.570 -0.763 0.000 2.208 242 I HA -0.500 nan 4.170 nan 0.000 0.245 242 I C 1.542 177.477 176.117 -0.303 0.000 1.097 242 I CA 3.856 64.653 61.300 -0.839 0.000 1.363 242 I CB -0.364 37.114 38.000 -0.870 0.000 1.051 242 I HN 0.007 7.761 8.210 -0.761 0.000 0.413 243 A N -1.876 120.808 122.820 -0.227 0.000 2.019 243 A HA -0.195 nan 4.320 nan 0.000 0.219 243 A C 0.913 178.467 177.584 -0.049 0.000 1.164 243 A CA 2.610 54.586 52.037 -0.102 0.000 0.644 243 A CB -0.330 18.615 19.000 -0.091 0.000 0.805 243 A HN 0.044 8.028 8.150 -0.277 0.000 0.449 244 S N -3.830 111.835 115.700 -0.058 0.000 2.601 244 S HA 0.096 nan 4.470 nan 0.000 0.244 244 S C -1.452 173.174 174.600 0.044 0.000 1.001 244 S CA -0.244 57.952 58.200 -0.007 0.000 0.984 244 S CB 0.376 63.561 63.200 -0.024 0.000 0.842 244 S HN -0.461 7.636 8.310 -0.120 0.141 0.474 245 N N 0.000 118.767 118.700 0.111 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.175 53.050 0.209 0.000 0.885 245 N CB 0.000 38.676 38.487 0.315 0.000 1.341 245 N HN 0.000 8.450 8.380 0.117 0.000 0.667