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 3bjk_1_C DATA FIRST_RESID 10 DATA SEQUENCE GRQSKGVLLL RTLAMPSDTN ANGDIFGGWI MSQMAMGGAI LAKEIAHGRV DATA SEQUENCE VTVAVESMNF IKPISVGDVV CCYGQCLKVG RSSIKIKVEV WVKKVASEPI DATA SEQUENCE GERYCVTDAV FTFVAVDNNG RSRTIPRENN QELEKALALI SEQ 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.953 174.900 0.088 0.000 0.946 10 G CA 0.000 nan 45.100 nan 0.000 0.502 11 R N 0.389 120.970 120.500 0.135 0.000 2.537 11 R HA 0.335 4.675 4.340 0.000 0.000 0.280 11 R C -0.300 176.168 176.300 0.280 0.000 1.058 11 R CA 0.426 56.649 56.100 0.204 0.000 1.057 11 R CB 0.252 30.692 30.300 0.233 0.000 0.973 11 R HN 0.572 nan 8.270 nan 0.000 0.438 12 Q N 1.726 121.621 119.800 0.159 0.000 2.399 12 Q HA 0.285 4.625 4.340 0.000 0.000 0.276 12 Q C -0.607 175.238 176.000 -0.258 0.000 1.098 12 Q CA -1.048 54.676 55.803 -0.133 0.000 0.827 12 Q CB 2.231 30.878 28.738 -0.152 0.000 1.386 12 Q HN 0.698 nan 8.270 nan 0.000 0.443 13 S N 1.041 116.165 115.700 -0.960 0.000 2.572 13 S HA 0.221 4.691 4.470 0.000 0.000 0.279 13 S C -0.328 174.001 174.600 -0.452 0.000 1.341 13 S CA -0.414 57.215 58.200 -0.952 0.000 1.043 13 S CB 0.587 62.578 63.200 -2.017 0.000 0.887 13 S HN 0.336 nan 8.310 nan 0.000 0.516 14 K N 1.083 121.366 120.400 -0.196 0.000 2.221 14 K HA 0.698 5.018 4.320 0.000 0.000 0.258 14 K C 0.334 176.910 176.600 -0.040 0.000 0.944 14 K CA -0.373 55.856 56.287 -0.097 0.000 0.823 14 K CB 1.852 34.359 32.500 0.011 0.000 1.113 14 K HN 1.013 nan 8.250 nan 0.000 0.431 15 G N 0.114 108.908 108.800 -0.010 0.000 2.384 15 G HA2 -0.096 3.864 3.960 0.000 0.000 0.668 15 G HA3 -0.096 3.864 3.960 0.000 0.000 0.668 15 G C -0.910 174.079 174.900 0.149 0.000 1.280 15 G CA -0.582 44.571 45.100 0.087 0.000 0.992 15 G HN 0.562 nan 8.290 nan 0.000 0.512 16 V N -1.737 118.265 119.914 0.146 0.000 2.863 16 V HA 0.837 4.957 4.120 0.000 0.000 0.307 16 V C 0.753 176.917 176.094 0.117 0.000 1.061 16 V CA -0.826 61.550 62.300 0.127 0.000 1.024 16 V CB 1.583 33.429 31.823 0.039 0.000 1.049 16 V HN 1.671 nan 8.190 nan 0.000 0.471 17 L N 3.091 124.313 121.223 -0.002 0.000 2.361 17 L HA 0.359 4.699 4.340 0.000 0.000 0.278 17 L C 0.585 177.321 176.870 -0.224 0.000 1.113 17 L CA 0.528 55.171 54.840 -0.329 0.000 0.849 17 L CB 0.258 42.134 42.059 -0.306 0.000 1.155 17 L HN 0.792 nan 8.230 nan 0.000 0.452 18 L N 4.927 125.992 121.223 -0.263 0.000 2.200 18 L HA 0.247 4.587 4.340 0.000 0.000 0.200 18 L C 0.117 176.879 176.870 -0.178 0.000 1.072 18 L CA 0.339 55.070 54.840 -0.182 0.000 0.787 18 L CB -0.133 41.829 42.059 -0.162 0.000 0.957 18 L HN 0.450 nan 8.230 nan 0.000 0.459 19 L N -0.796 120.301 121.223 -0.209 0.000 2.506 19 L HA 0.514 4.854 4.340 0.000 0.000 0.257 19 L C -0.977 175.799 176.870 -0.157 0.000 0.964 19 L CA -0.597 54.147 54.840 -0.160 0.000 0.836 19 L CB 2.971 44.938 42.059 -0.152 0.000 1.384 19 L HN -0.017 nan 8.230 nan 0.000 0.410 20 R N 0.595 121.039 120.500 -0.094 0.000 2.522 20 R HA 0.720 5.060 4.340 0.000 0.000 0.283 20 R C -1.428 174.876 176.300 0.008 0.000 1.074 20 R CA -0.126 55.944 56.100 -0.050 0.000 0.925 20 R CB 2.439 32.704 30.300 -0.060 0.000 1.205 20 R HN 0.717 nan 8.270 nan 0.000 0.436 21 T N 2.540 117.132 114.554 0.064 0.000 2.711 21 T HA 0.450 4.800 4.350 0.000 0.000 0.302 21 T C -2.015 172.770 174.700 0.143 0.000 1.373 21 T CA -0.567 61.604 62.100 0.118 0.000 1.000 21 T CB 1.224 70.200 68.868 0.180 0.000 1.483 21 T HN 0.364 nan 8.240 nan 0.000 0.499 22 L N 2.351 123.653 121.223 0.132 0.000 2.307 22 L HA 0.866 5.207 4.340 0.000 0.000 0.284 22 L C 0.096 176.992 176.870 0.043 0.000 1.023 22 L CA -0.379 54.509 54.840 0.080 0.000 0.810 22 L CB 1.144 43.226 42.059 0.039 0.000 1.231 22 L HN 0.781 nan 8.230 nan 0.000 0.423 23 A N 6.338 129.136 122.820 -0.037 0.000 2.451 23 A HA 0.545 4.865 4.320 0.000 0.000 0.266 23 A C -0.217 177.235 177.584 -0.221 0.000 1.119 23 A CA -0.233 51.645 52.037 -0.265 0.000 0.786 23 A CB -0.154 18.705 19.000 -0.236 0.000 1.061 23 A HN 0.661 nan 8.150 nan 0.000 0.503 24 M N 3.287 122.704 119.600 -0.305 0.000 2.537 24 M HA 0.326 4.806 4.480 0.000 0.000 0.324 24 M C -1.749 174.437 176.300 -0.189 0.000 1.187 24 M CA -2.472 52.715 55.300 -0.188 0.000 0.993 24 M CB 0.988 33.508 32.600 -0.134 0.000 1.666 24 M HN 0.271 nan 8.290 nan 0.000 0.461 25 P HA -0.146 nan 4.420 nan 0.000 0.216 25 P C 1.244 178.488 177.300 -0.092 0.000 1.150 25 P CA 1.629 64.675 63.100 -0.090 0.000 0.843 25 P CB 0.007 31.672 31.700 -0.058 0.000 0.787 26 S N -1.604 114.043 115.700 -0.088 0.000 2.469 26 S HA -0.117 4.353 4.470 0.000 0.000 0.238 26 S C 1.167 175.719 174.600 -0.079 0.000 0.998 26 S CA 1.084 59.245 58.200 -0.065 0.000 0.957 26 S CB -0.857 62.321 63.200 -0.036 0.000 0.764 26 S HN 0.157 nan 8.310 nan 0.000 0.514 27 D N 2.418 122.721 120.400 -0.163 0.000 2.427 27 D HA 0.140 4.780 4.640 0.000 0.000 0.224 27 D C 0.467 176.707 176.300 -0.100 0.000 1.157 27 D CA 0.235 54.123 54.000 -0.187 0.000 0.828 27 D CB 0.483 40.911 40.800 -0.620 0.000 0.974 27 D HN 0.622 nan 8.370 nan 0.000 0.498 28 T N -0.671 113.839 114.554 -0.073 0.000 2.902 28 T HA 0.377 4.727 4.350 0.000 0.000 0.280 28 T C 0.441 175.136 174.700 -0.009 0.000 0.992 28 T CA -0.879 61.204 62.100 -0.028 0.000 1.015 28 T CB 1.739 70.579 68.868 -0.047 0.000 1.044 28 T HN 0.001 nan 8.240 nan 0.000 0.520 29 N N -0.192 118.519 118.700 0.017 0.000 2.671 29 N HA 0.527 5.267 4.740 0.000 0.000 0.303 29 N C 1.309 176.800 175.510 -0.032 0.000 1.277 29 N CA -0.582 52.458 53.050 -0.015 0.000 0.933 29 N CB 0.233 38.767 38.487 0.079 0.000 1.190 29 N HN 0.692 nan 8.380 nan 0.000 0.600 30 A N -0.342 122.453 122.820 -0.042 0.000 1.978 30 A HA -0.211 4.109 4.320 0.000 0.000 0.220 30 A C 1.785 179.357 177.584 -0.019 0.000 1.170 30 A CA 1.840 53.856 52.037 -0.036 0.000 0.636 30 A CB -1.201 17.777 19.000 -0.036 0.000 0.810 30 A HN 0.798 nan 8.150 nan 0.000 0.448 31 N N -1.595 117.100 118.700 -0.008 0.000 2.494 31 N HA 0.154 4.894 4.740 0.000 0.000 0.182 31 N C 1.095 176.604 175.510 -0.001 0.000 1.076 31 N CA 1.445 54.494 53.050 -0.002 0.000 0.908 31 N CB 0.087 38.578 38.487 0.006 0.000 0.967 31 N HN 0.588 nan 8.380 nan 0.000 0.449 32 G N -0.934 107.863 108.800 -0.005 0.000 2.194 32 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 32 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 32 G C -0.335 174.563 174.900 -0.003 0.000 0.987 32 G CA 0.165 45.260 45.100 -0.008 0.000 0.635 32 G HN 0.363 nan 8.290 nan 0.000 0.520 33 D N 0.664 121.072 120.400 0.012 0.000 2.383 33 D HA 0.412 5.052 4.640 0.000 0.000 0.248 33 D C 1.215 177.531 176.300 0.027 0.000 1.170 33 D CA -0.404 53.610 54.000 0.023 0.000 0.977 33 D CB 0.641 41.465 40.800 0.041 0.000 1.120 33 D HN 0.053 nan 8.370 nan 0.000 0.481 34 I N 1.515 122.098 120.570 0.022 0.000 2.668 34 I HA -0.095 4.075 4.170 0.000 0.000 0.285 34 I C 0.713 176.923 176.117 0.155 0.000 1.168 34 I CA -0.185 61.130 61.300 0.024 0.000 1.424 34 I CB -0.779 37.192 38.000 -0.047 0.000 1.377 34 I HN 0.243 nan 8.210 nan 0.000 0.560 35 F N 6.407 126.366 119.950 0.016 0.000 2.612 35 F HA 0.116 4.642 4.527 -0.000 0.000 0.389 35 F C 1.517 177.396 175.800 0.132 0.000 1.055 35 F CA -0.145 57.889 58.000 0.057 0.000 1.232 35 F CB 0.541 39.580 39.000 0.065 0.000 1.044 35 F HN 0.662 nan 8.300 nan 0.000 0.560 36 G N 4.658 113.271 108.800 -0.311 0.000 2.503 36 G HA2 -0.280 3.680 3.960 0.000 0.000 0.221 36 G HA3 -0.280 3.680 3.960 0.000 0.000 0.221 36 G C 1.658 176.215 174.900 -0.572 0.000 1.131 36 G CA 0.727 45.556 45.100 -0.451 0.000 0.756 36 G HN 1.010 nan 8.290 nan 0.000 0.572 37 G N -0.249 107.634 108.800 -1.527 0.000 2.442 37 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 37 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 37 G C 1.569 176.253 174.900 -0.360 0.000 1.141 37 G CA 0.974 45.434 45.100 -1.066 0.000 0.763 37 G HN 0.528 nan 8.290 nan 0.000 0.554 38 W N 1.182 122.246 121.300 -0.395 0.000 2.381 38 W HA 0.048 4.708 4.660 -0.001 0.000 0.301 38 W C 2.336 178.839 176.519 -0.026 0.000 1.205 38 W CA 1.176 58.490 57.345 -0.050 0.000 1.285 38 W CB -0.115 29.388 29.460 0.072 0.000 1.133 38 W HN 0.173 nan 8.180 nan 0.000 0.521 39 I N 0.501 121.168 120.570 0.161 0.000 2.179 39 I HA -0.405 3.765 4.170 0.000 0.000 0.242 39 I C 2.530 178.622 176.117 -0.041 0.000 1.088 39 I CA 1.778 63.119 61.300 0.069 0.000 1.357 39 I CB -0.773 37.396 38.000 0.282 0.000 1.051 39 I HN 0.013 nan 8.210 nan 0.000 0.409 40 M N 0.121 119.747 119.600 0.044 0.000 2.106 40 M HA -0.217 4.263 4.480 0.000 0.000 0.259 40 M C 2.545 178.855 176.300 0.017 0.000 1.068 40 M CA 1.797 57.143 55.300 0.075 0.000 1.100 40 M CB -0.561 32.096 32.600 0.093 0.000 1.351 40 M HN 0.187 nan 8.290 nan 0.000 0.404 41 S N -0.123 115.522 115.700 -0.092 0.000 2.368 41 S HA -0.144 4.326 4.470 0.000 0.000 0.225 41 S C 1.897 176.355 174.600 -0.238 0.000 1.030 41 S CA 1.001 59.121 58.200 -0.133 0.000 0.999 41 S CB -0.264 62.845 63.200 -0.152 0.000 0.844 41 S HN 0.443 nan 8.310 nan 0.000 0.459 42 Q N 0.825 120.367 119.800 -0.430 0.000 2.050 42 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 42 Q C 2.251 178.086 176.000 -0.275 0.000 0.980 42 Q CA 1.243 56.772 55.803 -0.456 0.000 0.840 42 Q CB -0.495 27.822 28.738 -0.703 0.000 0.898 42 Q HN 0.578 nan 8.270 nan 0.000 0.424 43 M N -0.160 119.324 119.600 -0.193 0.000 2.108 43 M HA -0.174 4.306 4.480 0.000 0.000 0.261 43 M C 2.311 178.354 176.300 -0.428 0.000 1.066 43 M CA 1.614 56.808 55.300 -0.177 0.000 1.107 43 M CB -0.498 32.135 32.600 0.055 0.000 1.356 43 M HN 0.166 nan 8.290 nan 0.000 0.406 44 A N 0.338 122.985 122.820 -0.288 0.000 1.877 44 A HA -0.225 4.095 4.320 0.000 0.000 0.216 44 A C 2.199 179.662 177.584 -0.201 0.000 1.186 44 A CA 1.991 53.851 52.037 -0.294 0.000 0.620 44 A CB -0.727 18.304 19.000 0.052 0.000 0.822 44 A HN 0.582 nan 8.150 nan 0.000 0.443 45 M N -0.312 119.186 119.600 -0.169 0.000 2.099 45 M HA -0.048 4.432 4.480 0.000 0.000 0.262 45 M C 2.071 178.257 176.300 -0.190 0.000 1.067 45 M CA 2.043 57.253 55.300 -0.149 0.000 1.124 45 M CB -0.491 32.024 32.600 -0.143 0.000 1.353 45 M HN 0.354 nan 8.290 nan 0.000 0.410 46 G N -0.623 108.047 108.800 -0.217 0.000 2.433 46 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 46 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 46 G C 1.446 176.202 174.900 -0.240 0.000 1.186 46 G CA 0.842 45.816 45.100 -0.209 0.000 0.779 46 G HN 0.619 nan 8.290 nan 0.000 0.543 47 G N 1.173 109.798 108.800 -0.292 0.000 2.469 47 G HA2 -0.034 3.926 3.960 0.000 0.000 0.219 47 G HA3 -0.034 3.926 3.960 0.000 0.000 0.219 47 G C 2.055 176.601 174.900 -0.589 0.000 1.150 47 G CA 1.707 46.636 45.100 -0.286 0.000 0.763 47 G HN 0.718 nan 8.290 nan 0.000 0.561 48 A N 0.547 123.019 122.820 -0.580 0.000 1.933 48 A HA 0.076 4.396 4.320 0.000 0.000 0.218 48 A C 2.399 179.698 177.584 -0.474 0.000 1.175 48 A CA 1.211 52.805 52.037 -0.738 0.000 0.628 48 A CB -0.310 18.528 19.000 -0.270 0.000 0.814 48 A HN 0.400 nan 8.150 nan 0.000 0.444 49 I N -0.536 119.848 120.570 -0.310 0.000 2.127 49 I HA -0.272 3.898 4.170 0.000 0.000 0.241 49 I C 2.527 178.517 176.117 -0.213 0.000 1.075 49 I CA 1.377 62.550 61.300 -0.213 0.000 1.334 49 I CB -0.275 37.628 38.000 -0.162 0.000 1.040 49 I HN 0.370 nan 8.210 nan 0.000 0.405 50 L N 0.562 121.645 121.223 -0.234 0.000 2.046 50 L HA -0.219 4.121 4.340 0.000 0.000 0.208 50 L C 2.777 179.524 176.870 -0.205 0.000 1.077 50 L CA 1.761 56.494 54.840 -0.179 0.000 0.747 50 L CB -0.438 41.535 42.059 -0.143 0.000 0.896 50 L HN 0.265 nan 8.230 nan 0.000 0.432 51 A N 0.208 122.801 122.820 -0.378 0.000 1.883 51 A HA -0.266 4.054 4.320 0.000 0.000 0.217 51 A C 2.214 179.674 177.584 -0.207 0.000 1.186 51 A CA 1.997 53.820 52.037 -0.356 0.000 0.624 51 A CB -0.412 18.139 19.000 -0.748 0.000 0.822 51 A HN 0.431 nan 8.150 nan 0.000 0.444 52 K N -0.390 119.882 120.400 -0.214 0.000 2.097 52 K HA -0.143 4.177 4.320 0.000 0.000 0.206 52 K C 1.972 178.550 176.600 -0.037 0.000 1.049 52 K CA 1.504 57.728 56.287 -0.105 0.000 0.933 52 K CB -0.166 32.270 32.500 -0.107 0.000 0.717 52 K HN 0.632 nan 8.250 nan 0.000 0.442 53 E N 0.800 120.970 120.200 -0.051 0.000 2.058 53 E HA -0.184 4.166 4.350 0.000 0.000 0.194 53 E C 2.005 178.671 176.600 0.111 0.000 0.997 53 E CA 1.210 57.614 56.400 0.008 0.000 0.801 53 E CB -0.083 29.602 29.700 -0.026 0.000 0.746 53 E HN 0.266 nan 8.360 nan 0.000 0.450 54 I N 0.663 121.251 120.570 0.030 0.000 2.252 54 I HA -0.209 3.961 4.170 0.000 0.000 0.245 54 I C 2.361 178.467 176.117 -0.018 0.000 1.102 54 I CA 0.881 62.182 61.300 0.002 0.000 1.385 54 I CB -0.180 37.804 38.000 -0.027 0.000 1.064 54 I HN 0.075 nan 8.210 nan 0.000 0.414 55 A N -1.123 121.704 122.820 0.012 0.000 2.167 55 A HA -0.147 4.173 4.320 0.000 0.000 0.214 55 A C 0.753 178.395 177.584 0.096 0.000 1.151 55 A CA 0.602 52.647 52.037 0.014 0.000 0.735 55 A CB -0.536 18.471 19.000 0.011 0.000 0.802 55 A HN 0.604 nan 8.150 nan 0.000 0.467 56 H N -1.969 117.081 119.070 -0.032 0.000 2.826 56 H HA -0.071 4.485 4.556 0.001 0.000 0.306 56 H C 0.700 176.013 175.328 -0.026 0.000 1.235 56 H CA 0.981 57.013 56.048 -0.028 0.000 1.150 56 H CB -1.618 28.133 29.762 -0.019 0.000 1.409 56 H HN 1.317 nan 8.280 nan 0.000 0.420 57 G N -1.583 107.253 108.800 0.061 0.000 2.351 57 G HA2 0.244 4.204 3.960 0.000 0.000 0.279 57 G HA3 0.244 4.204 3.960 0.000 0.000 0.279 57 G C -0.847 174.056 174.900 0.005 0.000 1.297 57 G CA -0.742 44.370 45.100 0.020 0.000 0.886 57 G HN 0.283 nan 8.290 nan 0.000 0.493 58 R N -0.728 119.776 120.500 0.006 0.000 2.679 58 R HA 0.445 4.785 4.340 0.000 0.000 0.268 58 R C 0.449 176.760 176.300 0.018 0.000 1.044 58 R CA 0.640 56.743 56.100 0.006 0.000 1.105 58 R CB 0.865 31.173 30.300 0.013 0.000 0.989 58 R HN 1.070 nan 8.270 nan 0.000 0.447 59 V N -0.436 119.493 119.914 0.025 0.000 3.130 59 V HA 0.788 4.908 4.120 0.000 0.000 0.310 59 V C -0.523 175.636 176.094 0.109 0.000 1.158 59 V CA -1.004 61.337 62.300 0.069 0.000 1.029 59 V CB 2.102 33.961 31.823 0.060 0.000 1.057 59 V HN 0.535 nan 8.190 nan 0.000 0.436 60 V N -1.277 118.728 119.914 0.152 0.000 2.864 60 V HA 0.750 4.870 4.120 0.000 0.000 0.314 60 V C 0.086 176.315 176.094 0.225 0.000 1.073 60 V CA -0.385 62.012 62.300 0.161 0.000 0.956 60 V CB 1.452 33.329 31.823 0.091 0.000 1.023 60 V HN 1.010 nan 8.190 nan 0.000 0.435 61 T N 2.749 117.415 114.554 0.187 0.000 2.814 61 T HA 0.384 4.734 4.350 0.000 0.000 0.297 61 T C 1.110 175.791 174.700 -0.032 0.000 0.956 61 T CA 0.338 62.440 62.100 0.004 0.000 1.123 61 T CB 1.283 70.168 68.868 0.028 0.000 0.902 61 T HN 1.253 nan 8.240 nan 0.000 0.528 62 V N 0.161 120.020 119.914 -0.091 0.000 3.379 62 V HA 0.753 4.873 4.120 0.000 0.000 0.249 62 V C 0.548 176.582 176.094 -0.101 0.000 1.184 62 V CA 0.361 62.623 62.300 -0.064 0.000 1.106 62 V CB -0.456 31.345 31.823 -0.037 0.000 0.826 62 V HN 0.952 nan 8.190 nan 0.000 0.465 63 A N -0.367 122.353 122.820 -0.166 0.000 2.594 63 A HA 0.800 5.120 4.320 0.000 0.000 0.295 63 A C -1.274 176.122 177.584 -0.313 0.000 1.071 63 A CA -0.311 51.612 52.037 -0.190 0.000 0.685 63 A CB 2.186 21.101 19.000 -0.140 0.000 1.285 63 A HN 0.599 nan 8.150 nan 0.000 0.405 64 V N 2.660 122.367 119.914 -0.345 0.000 2.385 64 V HA 0.244 4.364 4.120 0.000 0.000 0.277 64 V C 0.977 176.888 176.094 -0.304 0.000 1.012 64 V CA 0.022 62.018 62.300 -0.506 0.000 0.832 64 V CB 0.750 32.133 31.823 -0.734 0.000 1.028 64 V HN 1.112 nan 8.190 nan 0.000 0.436 65 E N 2.942 123.004 120.200 -0.231 0.000 2.208 65 E HA -0.029 4.321 4.350 0.000 0.000 0.193 65 E C 0.686 177.205 176.600 -0.136 0.000 0.988 65 E CA 0.977 57.289 56.400 -0.147 0.000 0.828 65 E CB 0.340 29.978 29.700 -0.103 0.000 0.763 65 E HN 0.675 nan 8.360 nan 0.000 0.478 66 S N 0.042 115.640 115.700 -0.169 0.000 2.533 66 S HA 0.654 5.124 4.470 0.000 0.000 0.271 66 S C -0.692 173.790 174.600 -0.197 0.000 1.143 66 S CA -1.062 57.050 58.200 -0.146 0.000 0.891 66 S CB 1.702 64.841 63.200 -0.101 0.000 1.105 66 S HN 0.153 nan 8.310 nan 0.000 0.468 67 M N 2.482 121.961 119.600 -0.201 0.000 2.433 67 M HA 0.509 4.989 4.480 0.000 0.000 0.290 67 M C -1.497 174.612 176.300 -0.318 0.000 1.173 67 M CA -0.646 54.474 55.300 -0.301 0.000 0.905 67 M CB 2.522 34.871 32.600 -0.418 0.000 1.692 67 M HN 0.667 nan 8.290 nan 0.000 0.462 68 N N 2.113 120.582 118.700 -0.386 0.000 2.399 68 N HA 0.488 5.228 4.740 0.000 0.000 0.284 68 N C -1.884 173.390 175.510 -0.393 0.000 1.025 68 N CA -0.320 52.565 53.050 -0.275 0.000 0.885 68 N CB 1.934 40.341 38.487 -0.134 0.000 1.339 68 N HN 0.461 nan 8.380 nan 0.000 0.487 69 F N 2.275 122.219 119.950 -0.010 0.000 2.350 69 F HA 0.402 4.929 4.527 -0.000 0.000 0.365 69 F C 1.623 177.420 175.800 -0.004 0.000 1.122 69 F CA -0.536 57.462 58.000 -0.002 0.000 1.139 69 F CB 0.660 39.662 39.000 0.004 0.000 1.220 69 F HN 0.441 nan 8.300 nan 0.000 0.499 70 I N 1.424 122.053 120.570 0.099 0.000 2.556 70 I HA 0.065 4.235 4.170 0.000 0.000 0.251 70 I C 0.314 176.465 176.117 0.057 0.000 1.105 70 I CA 0.680 62.006 61.300 0.043 0.000 1.436 70 I CB 0.036 38.022 38.000 -0.024 0.000 1.139 70 I HN 0.322 nan 8.210 nan 0.000 0.438 71 K N 0.708 121.162 120.400 0.089 0.000 2.469 71 K HA 0.416 4.736 4.320 0.000 0.000 0.254 71 K C -2.611 174.077 176.600 0.146 0.000 0.939 71 K CA -1.777 54.570 56.287 0.099 0.000 0.812 71 K CB 1.933 34.498 32.500 0.109 0.000 1.301 71 K HN -0.225 nan 8.250 nan 0.000 0.433 72 P HA 0.210 nan 4.420 nan 0.000 0.274 72 P C -0.676 176.716 177.300 0.153 0.000 1.231 72 P CA -0.173 63.003 63.100 0.127 0.000 0.790 72 P CB 0.668 32.420 31.700 0.086 0.000 0.951 73 I N 0.755 121.407 120.570 0.136 0.000 2.437 73 I HA 0.213 4.383 4.170 0.000 0.000 0.298 73 I C 0.653 176.811 176.117 0.067 0.000 0.984 73 I CA -0.373 60.996 61.300 0.116 0.000 1.214 73 I CB 1.389 39.477 38.000 0.146 0.000 1.365 73 I HN 0.231 nan 8.210 nan 0.000 0.469 74 S N 3.797 119.528 115.700 0.051 0.000 2.608 74 S HA 0.395 4.865 4.470 0.000 0.000 0.291 74 S C -0.200 174.388 174.600 -0.020 0.000 1.146 74 S CA -0.689 57.524 58.200 0.021 0.000 1.043 74 S CB 1.962 65.186 63.200 0.039 0.000 1.037 74 S HN 0.300 nan 8.310 nan 0.000 0.520 75 V N 2.454 122.344 119.914 -0.040 0.000 2.644 75 V HA 0.281 4.401 4.120 0.000 0.000 0.305 75 V C 1.535 177.608 176.094 -0.035 0.000 1.053 75 V CA 1.740 64.002 62.300 -0.063 0.000 1.186 75 V CB -0.126 31.662 31.823 -0.058 0.000 0.895 75 V HN 1.302 nan 8.190 nan 0.000 0.490 76 G N 3.676 112.451 108.800 -0.041 0.000 2.217 76 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 76 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 76 G C -0.027 174.873 174.900 0.000 0.000 0.990 76 G CA 0.084 45.175 45.100 -0.016 0.000 0.627 76 G HN 0.690 nan 8.290 nan 0.000 0.522 77 D N 0.541 120.943 120.400 0.002 0.000 2.414 77 D HA 0.423 5.063 4.640 0.000 0.000 0.242 77 D C 0.826 177.147 176.300 0.034 0.000 1.129 77 D CA -0.018 53.993 54.000 0.017 0.000 0.885 77 D CB 1.568 42.380 40.800 0.020 0.000 1.198 77 D HN 0.176 nan 8.370 nan 0.000 0.437 78 V N 2.594 122.532 119.914 0.039 0.000 2.530 78 V HA 0.179 4.299 4.120 0.000 0.000 0.282 78 V C 0.320 176.465 176.094 0.085 0.000 1.048 78 V CA -0.415 61.920 62.300 0.059 0.000 0.997 78 V CB 1.430 33.281 31.823 0.046 0.000 0.987 78 V HN 0.212 nan 8.190 nan 0.000 0.477 79 V N 4.640 124.631 119.914 0.128 0.000 2.378 79 V HA 0.391 4.511 4.120 0.000 0.000 0.288 79 V C -0.166 175.991 176.094 0.106 0.000 1.016 79 V CA -0.442 61.956 62.300 0.165 0.000 0.840 79 V CB 1.495 33.501 31.823 0.306 0.000 0.994 79 V HN 0.988 nan 8.190 nan 0.000 0.431 80 C N 3.916 123.277 119.300 0.101 0.000 2.411 80 C HA 0.682 5.142 4.460 0.000 0.000 0.330 80 C C 0.272 175.259 174.990 -0.006 0.000 1.224 80 C CA -0.692 58.313 59.018 -0.022 0.000 1.770 80 C CB 0.967 28.681 27.740 -0.045 0.000 2.297 80 C HN 0.898 nan 8.230 nan 0.000 0.507 81 C N 2.569 121.762 119.300 -0.178 0.000 2.319 81 C HA 0.637 5.097 4.460 0.000 0.000 0.323 81 C C -0.826 174.020 174.990 -0.240 0.000 1.277 81 C CA -0.639 58.326 59.018 -0.089 0.000 1.517 81 C CB -0.697 26.982 27.740 -0.102 0.000 2.206 81 C HN 0.836 nan 8.230 nan 0.000 0.486 82 Y N 1.023 121.366 120.300 0.072 0.000 2.409 82 Y HA 0.655 5.206 4.550 0.001 0.000 0.339 82 Y C 0.740 176.665 175.900 0.041 0.000 1.033 82 Y CA -0.107 58.014 58.100 0.035 0.000 1.094 82 Y CB 1.748 40.222 38.460 0.024 0.000 1.210 82 Y HN 0.807 nan 8.280 nan 0.000 0.456 83 G N 1.695 110.593 108.800 0.163 0.000 2.513 83 G HA2 0.524 4.485 3.960 0.000 0.000 0.317 83 G HA3 0.524 4.485 3.960 0.000 0.000 0.317 83 G C -1.891 173.067 174.900 0.096 0.000 1.277 83 G CA -0.744 44.416 45.100 0.100 0.000 0.955 83 G HN 0.505 nan 8.290 nan 0.000 0.484 84 Q N 1.168 121.023 119.800 0.092 0.000 2.309 84 Q HA 0.380 4.720 4.340 0.000 0.000 0.270 84 Q C -0.714 175.328 176.000 0.070 0.000 1.023 84 Q CA -0.721 55.124 55.803 0.071 0.000 0.758 84 Q CB 1.792 30.571 28.738 0.070 0.000 1.247 84 Q HN 0.653 nan 8.270 nan 0.000 0.455 85 C N 5.826 125.158 119.300 0.053 0.000 2.629 85 C HA 0.268 4.728 4.460 0.000 0.000 0.410 85 C C 1.294 176.315 174.990 0.050 0.000 1.339 85 C CA -0.300 58.752 59.018 0.057 0.000 1.810 85 C CB -0.889 26.873 27.740 0.038 0.000 2.549 85 C HN 1.053 nan 8.230 nan 0.000 0.589 86 L N 3.693 124.950 121.223 0.058 0.000 2.408 86 L HA 0.308 4.648 4.340 0.000 0.000 0.215 86 L C 0.974 177.866 176.870 0.036 0.000 1.081 86 L CA 0.602 55.469 54.840 0.045 0.000 0.840 86 L CB -0.360 41.729 42.059 0.049 0.000 1.002 86 L HN 0.710 nan 8.230 nan 0.000 0.468 87 K N 0.010 120.435 120.400 0.042 0.000 2.583 87 K HA 0.414 4.734 4.320 0.000 0.000 0.260 87 K C -1.938 174.685 176.600 0.039 0.000 0.931 87 K CA -0.388 55.919 56.287 0.034 0.000 0.849 87 K CB 2.591 35.109 32.500 0.030 0.000 1.347 87 K HN -0.303 nan 8.250 nan 0.000 0.425 88 V N 2.542 122.472 119.914 0.027 0.000 2.531 88 V HA 0.577 4.697 4.120 0.000 0.000 0.301 88 V C 0.585 176.689 176.094 0.017 0.000 1.034 88 V CA -0.519 61.796 62.300 0.025 0.000 0.865 88 V CB 1.427 33.256 31.823 0.010 0.000 0.995 88 V HN 0.922 nan 8.190 nan 0.000 0.424 89 G N 2.651 111.464 108.800 0.022 0.000 2.606 89 G HA2 0.367 4.327 3.960 0.000 0.000 0.262 89 G HA3 0.367 4.327 3.960 0.000 0.000 0.262 89 G C 0.667 175.573 174.900 0.010 0.000 1.394 89 G CA -0.406 44.703 45.100 0.015 0.000 1.044 89 G HN 0.660 nan 8.290 nan 0.000 0.553 90 R N -1.103 119.401 120.500 0.008 0.000 2.105 90 R HA -0.109 4.231 4.340 0.000 0.000 0.239 90 R C 2.139 178.444 176.300 0.008 0.000 1.135 90 R CA 2.392 58.495 56.100 0.005 0.000 0.967 90 R CB -0.090 30.213 30.300 0.005 0.000 0.861 90 R HN 0.501 nan 8.270 nan 0.000 0.442 91 S N -1.747 113.963 115.700 0.017 0.000 2.653 91 S HA 0.094 4.564 4.470 0.000 0.000 0.259 91 S C 0.388 175.014 174.600 0.044 0.000 1.076 91 S CA -0.183 58.033 58.200 0.026 0.000 1.051 91 S CB 0.409 63.625 63.200 0.026 0.000 0.994 91 S HN 0.258 nan 8.310 nan 0.000 0.552 92 S N 1.448 117.175 115.700 0.045 0.000 2.616 92 S HA 0.788 5.258 4.470 0.000 0.000 0.277 92 S C -0.574 174.076 174.600 0.083 0.000 1.234 92 S CA -0.713 57.528 58.200 0.068 0.000 1.028 92 S CB 0.698 63.928 63.200 0.049 0.000 0.988 92 S HN 0.382 nan 8.310 nan 0.000 0.522 93 I N 1.133 121.787 120.570 0.139 0.000 2.512 93 I HA 0.429 4.599 4.170 0.000 0.000 0.287 93 I C -0.445 175.804 176.117 0.221 0.000 1.069 93 I CA -0.492 60.902 61.300 0.156 0.000 1.056 93 I CB 2.168 40.262 38.000 0.157 0.000 1.229 93 I HN 0.667 nan 8.210 nan 0.000 0.429 94 K N 7.316 127.808 120.400 0.153 0.000 2.235 94 K HA 0.742 5.062 4.320 0.000 0.000 0.266 94 K C -1.443 175.258 176.600 0.169 0.000 0.980 94 K CA -0.425 55.949 56.287 0.144 0.000 0.849 94 K CB 1.309 33.855 32.500 0.076 0.000 1.098 94 K HN 0.581 nan 8.250 nan 0.000 0.445 95 I N 3.962 124.671 120.570 0.232 0.000 2.499 95 I HA 0.229 4.399 4.170 0.000 0.000 0.288 95 I C -0.589 175.656 176.117 0.213 0.000 1.048 95 I CA -0.867 60.564 61.300 0.219 0.000 1.062 95 I CB 2.083 40.242 38.000 0.264 0.000 1.238 95 I HN 0.509 nan 8.210 nan 0.000 0.426 96 K N 5.811 126.301 120.400 0.150 0.000 2.258 96 K HA 0.544 4.864 4.320 0.000 0.000 0.284 96 K C -1.206 175.488 176.600 0.157 0.000 1.051 96 K CA -0.361 56.013 56.287 0.144 0.000 0.923 96 K CB 1.132 33.692 32.500 0.100 0.000 1.046 96 K HN 0.387 nan 8.250 nan 0.000 0.474 97 V N 4.685 124.708 119.914 0.181 0.000 2.417 97 V HA 0.260 4.380 4.120 0.000 0.000 0.291 97 V C -0.513 175.677 176.094 0.161 0.000 1.024 97 V CA -0.740 61.655 62.300 0.158 0.000 0.861 97 V CB 1.521 33.418 31.823 0.123 0.000 0.985 97 V HN 0.811 nan 8.190 nan 0.000 0.436 98 E N 3.156 123.493 120.200 0.227 0.000 2.171 98 E HA 0.561 4.911 4.350 0.000 0.000 0.271 98 E C -1.332 175.474 176.600 0.344 0.000 0.916 98 E CA -0.725 55.829 56.400 0.257 0.000 0.774 98 E CB 2.657 32.605 29.700 0.414 0.000 1.128 98 E HN 0.438 nan 8.360 nan 0.000 0.403 99 V N 3.064 123.080 119.914 0.170 0.000 2.383 99 V HA 0.307 4.427 4.120 0.000 0.000 0.275 99 V C -0.867 175.290 176.094 0.105 0.000 1.036 99 V CA -0.636 61.769 62.300 0.175 0.000 0.889 99 V CB 0.118 31.993 31.823 0.087 0.000 0.985 99 V HN 0.607 nan 8.190 nan 0.000 0.459 100 W N 2.789 124.160 121.300 0.118 0.000 2.736 100 W HA 0.736 5.396 4.660 -0.000 0.000 0.335 100 W C -0.596 175.926 176.519 0.004 0.000 1.059 100 W CA -0.581 56.808 57.345 0.073 0.000 1.226 100 W CB 2.002 31.556 29.460 0.157 0.000 1.416 100 W HN 0.292 nan 8.180 nan 0.000 0.505 101 V N 2.710 122.661 119.914 0.062 0.000 2.667 101 V HA 0.502 4.622 4.120 0.000 0.000 0.308 101 V C -0.501 175.545 176.094 -0.081 0.000 1.048 101 V CA -1.383 60.876 62.300 -0.068 0.000 0.928 101 V CB 1.856 33.523 31.823 -0.259 0.000 1.004 101 V HN 0.412 nan 8.190 nan 0.000 0.444 102 K N 3.220 123.608 120.400 -0.019 0.000 2.376 102 K HA 0.453 4.773 4.320 0.000 0.000 0.257 102 K C -0.899 175.702 176.600 0.001 0.000 0.939 102 K CA -0.862 55.425 56.287 0.000 0.000 0.809 102 K CB 1.141 33.665 32.500 0.041 0.000 1.121 102 K HN 0.401 nan 8.250 nan 0.000 0.425 103 K N 3.988 124.397 120.400 0.015 0.000 2.310 103 K HA 0.093 4.413 4.320 0.000 0.000 0.290 103 K C 0.805 177.427 176.600 0.037 0.000 1.077 103 K CA -0.048 56.261 56.287 0.037 0.000 0.922 103 K CB 1.138 33.679 32.500 0.069 0.000 1.057 103 K HN 0.547 nan 8.250 nan 0.000 0.479 104 V N -0.695 119.237 119.914 0.030 0.000 3.484 104 V HA 0.350 4.470 4.120 0.000 0.000 0.252 104 V C 0.999 177.108 176.094 0.024 0.000 1.282 104 V CA 0.691 63.007 62.300 0.027 0.000 1.104 104 V CB 0.408 32.244 31.823 0.023 0.000 0.868 104 V HN 0.509 nan 8.190 nan 0.000 0.457 105 A N 0.672 123.506 122.820 0.023 0.000 2.661 105 A HA 0.703 5.023 4.320 0.000 0.000 0.278 105 A C 0.691 178.288 177.584 0.022 0.000 1.090 105 A CA 0.556 52.605 52.037 0.020 0.000 0.969 105 A CB 0.031 19.039 19.000 0.014 0.000 1.240 105 A HN 0.843 nan 8.150 nan 0.000 0.578 106 S N -0.631 115.087 115.700 0.029 0.000 2.671 106 S HA 0.708 5.178 4.470 0.000 0.000 0.299 106 S C -0.939 173.687 174.600 0.043 0.000 1.116 106 S CA -0.591 57.630 58.200 0.034 0.000 0.912 106 S CB 1.598 64.822 63.200 0.039 0.000 1.130 106 S HN 0.125 nan 8.310 nan 0.000 0.501 107 E N 1.806 122.032 120.200 0.044 0.000 2.277 107 E HA 0.480 4.830 4.350 0.000 0.000 0.274 107 E C -2.393 174.246 176.600 0.066 0.000 1.022 107 E CA -1.978 54.450 56.400 0.048 0.000 0.853 107 E CB 0.989 30.710 29.700 0.036 0.000 1.086 107 E HN 0.565 nan 8.360 nan 0.000 0.397 108 P HA 0.335 nan 4.420 nan 0.000 0.285 108 P C -0.232 177.110 177.300 0.069 0.000 1.259 108 P CA -0.514 62.624 63.100 0.063 0.000 0.794 108 P CB 0.709 32.447 31.700 0.064 0.000 0.940 109 I N 1.900 122.501 120.570 0.053 0.000 2.634 109 I HA 0.269 4.439 4.170 0.000 0.000 0.284 109 I C 1.697 177.845 176.117 0.052 0.000 1.124 109 I CA 1.670 62.999 61.300 0.048 0.000 1.417 109 I CB 0.092 38.114 38.000 0.035 0.000 1.396 109 I HN 0.818 nan 8.210 nan 0.000 0.571 110 G N 3.850 112.681 108.800 0.052 0.000 2.284 110 G HA2 -0.312 3.648 3.960 0.000 0.000 0.247 110 G HA3 -0.312 3.648 3.960 0.000 0.000 0.247 110 G C 0.467 175.411 174.900 0.073 0.000 1.012 110 G CA 0.226 45.358 45.100 0.053 0.000 0.618 110 G HN 0.691 nan 8.290 nan 0.000 0.521 111 E N 1.317 121.575 120.200 0.097 0.000 2.529 111 E HA 0.330 4.680 4.350 0.000 0.000 0.259 111 E C 0.431 177.118 176.600 0.145 0.000 0.966 111 E CA 0.163 56.654 56.400 0.151 0.000 0.937 111 E CB 0.184 30.005 29.700 0.201 0.000 0.923 111 E HN 0.568 nan 8.360 nan 0.000 0.468 112 R N 3.697 124.318 120.500 0.200 0.000 2.686 112 R HA 0.482 4.822 4.340 0.000 0.000 0.283 112 R C -1.318 175.206 176.300 0.373 0.000 0.978 112 R CA -0.874 55.333 56.100 0.179 0.000 0.897 112 R CB 1.400 31.825 30.300 0.208 0.000 1.192 112 R HN 0.556 nan 8.270 nan 0.000 0.457 113 Y N -2.214 118.269 120.300 0.304 0.000 2.677 113 Y HA 0.445 4.996 4.550 0.001 0.000 0.334 113 Y C -1.011 174.628 175.900 -0.434 0.000 1.196 113 Y CA -1.563 56.548 58.100 0.019 0.000 1.059 113 Y CB 0.563 38.999 38.460 -0.039 0.000 1.315 113 Y HN 0.624 nan 8.280 nan 0.000 0.455 114 C N 3.143 121.872 119.300 -0.952 0.000 2.482 114 C HA 0.527 4.987 4.460 0.000 0.000 0.378 114 C C 1.551 176.328 174.990 -0.355 0.000 1.284 114 C CA 0.426 58.711 59.018 -1.222 0.000 1.826 114 C CB -0.698 26.240 27.740 -1.337 0.000 2.473 114 C HN 0.893 nan 8.230 nan 0.000 0.562 115 V N 3.780 123.566 119.914 -0.212 0.000 3.263 115 V HA 0.361 4.481 4.120 0.000 0.000 0.248 115 V C 0.626 176.711 176.094 -0.015 0.000 1.145 115 V CA 0.716 63.016 62.300 -0.001 0.000 1.107 115 V CB -0.488 31.389 31.823 0.090 0.000 0.797 115 V HN 0.838 nan 8.190 nan 0.000 0.467 116 T N 1.865 116.371 114.554 -0.080 0.000 2.932 116 T HA 0.614 4.964 4.350 0.000 0.000 0.318 116 T C -1.661 172.972 174.700 -0.112 0.000 1.265 116 T CA -0.184 61.856 62.100 -0.101 0.000 1.036 116 T CB 2.405 71.238 68.868 -0.058 0.000 1.209 116 T HN 0.737 nan 8.240 nan 0.000 0.484 117 D N -0.014 120.295 120.400 -0.151 0.000 2.559 117 D HA 0.831 5.471 4.640 0.000 0.000 0.250 117 D C -1.045 175.190 176.300 -0.107 0.000 1.135 117 D CA -1.021 52.933 54.000 -0.077 0.000 0.955 117 D CB 1.552 42.325 40.800 -0.045 0.000 1.442 117 D HN 0.921 nan 8.370 nan 0.000 0.471 118 A N -0.379 122.435 122.820 -0.011 0.000 2.597 118 A HA 0.602 4.922 4.320 0.000 0.000 0.292 118 A C -1.889 175.727 177.584 0.053 0.000 1.057 118 A CA -0.797 51.220 52.037 -0.033 0.000 0.674 118 A CB 1.500 20.496 19.000 -0.007 0.000 1.278 118 A HN 0.623 nan 8.150 nan 0.000 0.416 119 V N 1.414 121.301 119.914 -0.044 0.000 2.407 119 V HA 0.549 4.669 4.120 0.000 0.000 0.291 119 V C -1.133 174.907 176.094 -0.089 0.000 1.018 119 V CA -0.185 62.127 62.300 0.019 0.000 0.842 119 V CB 0.765 32.580 31.823 -0.013 0.000 0.996 119 V HN 0.670 nan 8.190 nan 0.000 0.426 120 F N 2.100 122.003 119.950 -0.079 0.000 2.425 120 F HA 0.664 5.192 4.527 0.001 0.000 0.331 120 F C 0.800 176.442 175.800 -0.265 0.000 1.085 120 F CA -0.286 57.571 58.000 -0.240 0.000 1.028 120 F CB 2.149 40.966 39.000 -0.306 0.000 1.177 120 F HN 0.338 nan 8.300 nan 0.000 0.487 121 T N 3.513 117.912 114.554 -0.259 0.000 2.812 121 T HA 0.594 4.944 4.350 0.000 0.000 0.282 121 T C -0.991 173.465 174.700 -0.407 0.000 0.990 121 T CA -0.484 61.499 62.100 -0.195 0.000 0.960 121 T CB 0.570 69.380 68.868 -0.097 0.000 0.948 121 T HN 0.152 nan 8.240 nan 0.000 0.438 122 F N 1.111 121.108 119.950 0.078 0.000 2.556 122 F HA 0.748 5.275 4.527 0.000 0.000 0.327 122 F C -0.145 175.676 175.800 0.035 0.000 1.059 122 F CA -1.164 56.871 58.000 0.058 0.000 0.953 122 F CB 1.671 40.697 39.000 0.043 0.000 1.227 122 F HN 0.177 nan 8.300 nan 0.000 0.478 123 V N 1.749 121.792 119.914 0.216 0.000 2.531 123 V HA 0.630 4.750 4.120 0.000 0.000 0.301 123 V C -0.232 175.929 176.094 0.112 0.000 1.034 123 V CA -1.312 61.064 62.300 0.126 0.000 0.865 123 V CB 1.464 33.331 31.823 0.074 0.000 0.995 123 V HN 0.950 nan 8.190 nan 0.000 0.424 124 A N 4.833 127.701 122.820 0.081 0.000 2.546 124 A HA 0.544 4.864 4.320 0.000 0.000 0.243 124 A C 0.029 177.640 177.584 0.045 0.000 1.063 124 A CA 0.259 52.328 52.037 0.054 0.000 0.757 124 A CB 0.056 19.078 19.000 0.037 0.000 0.991 124 A HN 1.571 nan 8.150 nan 0.000 0.503 125 V N 0.680 120.618 119.914 0.040 0.000 3.040 125 V HA 0.752 4.872 4.120 0.000 0.000 0.312 125 V C -0.430 175.680 176.094 0.026 0.000 1.115 125 V CA -0.774 61.546 62.300 0.033 0.000 0.998 125 V CB 1.903 33.749 31.823 0.037 0.000 1.042 125 V HN 0.935 nan 8.190 nan 0.000 0.433 126 D N 1.308 121.721 120.400 0.022 0.000 2.478 126 D HA 0.181 4.821 4.640 0.000 0.000 0.269 126 D C 1.026 177.336 176.300 0.016 0.000 1.232 126 D CA -0.158 53.853 54.000 0.018 0.000 1.059 126 D CB 0.165 40.974 40.800 0.015 0.000 1.104 126 D HN 0.563 nan 8.370 nan 0.000 0.566 127 N N -0.371 118.337 118.700 0.013 0.000 2.133 127 N HA -0.256 4.484 4.740 0.000 0.000 0.193 127 N C 0.381 175.899 175.510 0.012 0.000 1.012 127 N CA 1.705 54.761 53.050 0.011 0.000 0.871 127 N CB -0.505 37.987 38.487 0.009 0.000 1.011 127 N HN 0.519 nan 8.380 nan 0.000 0.435 128 N N -1.042 117.666 118.700 0.013 0.000 2.314 128 N HA 0.237 4.977 4.740 0.000 0.000 0.200 128 N C 0.571 176.090 175.510 0.016 0.000 1.135 128 N CA 0.445 53.502 53.050 0.013 0.000 0.835 128 N CB 0.354 38.848 38.487 0.011 0.000 0.989 128 N HN 0.323 nan 8.380 nan 0.000 0.478 129 G N 0.947 109.758 108.800 0.019 0.000 2.153 129 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 129 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 129 G C 0.047 174.961 174.900 0.023 0.000 0.994 129 G CA -0.095 45.019 45.100 0.023 0.000 0.698 129 G HN 0.291 nan 8.290 nan 0.000 0.521 130 R N 0.137 120.649 120.500 0.020 0.000 2.540 130 R HA 0.548 4.888 4.340 0.000 0.000 0.287 130 R C 0.658 176.970 176.300 0.021 0.000 0.980 130 R CA -0.170 55.941 56.100 0.018 0.000 0.966 130 R CB 1.283 31.591 30.300 0.015 0.000 1.106 130 R HN 0.203 nan 8.270 nan 0.000 0.480 131 S N 1.589 117.301 115.700 0.020 0.000 2.573 131 S HA -0.030 4.440 4.470 0.000 0.000 0.297 131 S C -0.129 174.482 174.600 0.019 0.000 1.280 131 S CA 0.243 58.456 58.200 0.022 0.000 1.061 131 S CB 0.238 63.450 63.200 0.019 0.000 0.812 131 S HN 0.597 nan 8.310 nan 0.000 0.500 132 R N 1.944 122.457 120.500 0.021 0.000 2.740 132 R HA 0.536 4.876 4.340 0.000 0.000 0.273 132 R C -1.257 175.052 176.300 0.016 0.000 0.998 132 R CA -0.955 55.156 56.100 0.018 0.000 0.900 132 R CB 0.650 30.961 30.300 0.019 0.000 1.223 132 R HN 0.397 nan 8.270 nan 0.000 0.466 133 T N 2.960 117.520 114.554 0.011 0.000 2.794 133 T HA 0.276 4.626 4.350 0.000 0.000 0.296 133 T C 0.615 175.315 174.700 -0.001 0.000 0.949 133 T CA -0.367 61.736 62.100 0.005 0.000 1.101 133 T CB 0.223 69.092 68.868 0.002 0.000 0.905 133 T HN 0.331 nan 8.240 nan 0.000 0.516 134 I N 6.887 127.452 120.570 -0.008 0.000 2.668 134 I HA 0.097 4.267 4.170 0.000 0.000 0.285 134 I C -1.546 174.541 176.117 -0.049 0.000 1.168 134 I CA -1.686 59.598 61.300 -0.028 0.000 1.424 134 I CB 0.320 38.300 38.000 -0.034 0.000 1.377 134 I HN 0.360 nan 8.210 nan 0.000 0.560 135 P HA 0.101 nan 4.420 nan 0.000 0.271 135 P C -0.156 177.074 177.300 -0.117 0.000 1.226 135 P CA -0.200 62.856 63.100 -0.074 0.000 0.765 135 P CB 0.841 32.510 31.700 -0.053 0.000 0.835 136 R N 1.185 121.642 120.500 -0.072 0.000 2.206 136 R HA 0.045 4.385 4.340 0.000 0.000 0.198 136 R C 0.923 177.189 176.300 -0.057 0.000 0.986 136 R CA 0.547 56.607 56.100 -0.068 0.000 1.029 136 R CB 0.074 30.350 30.300 -0.041 0.000 0.966 136 R HN 0.586 nan 8.270 nan 0.000 0.487 137 E N 2.154 122.330 120.200 -0.039 0.000 2.283 137 E HA 0.035 4.385 4.350 0.000 0.000 0.278 137 E C -0.293 176.300 176.600 -0.011 0.000 1.027 137 E CA -0.440 55.948 56.400 -0.020 0.000 0.843 137 E CB 0.376 30.071 29.700 -0.008 0.000 1.062 137 E HN 0.001 nan 8.360 nan 0.000 0.401 138 N N 1.780 120.480 118.700 0.001 0.000 2.721 138 N HA -0.232 4.508 4.740 0.000 0.000 0.249 138 N C -0.869 174.673 175.510 0.052 0.000 1.072 138 N CA 0.913 53.980 53.050 0.027 0.000 0.710 138 N CB -1.708 36.804 38.487 0.042 0.000 0.993 138 N HN 0.621 nan 8.380 nan 0.000 0.547 139 N N 1.057 119.746 118.700 -0.018 0.000 2.816 139 N HA 0.189 4.929 4.740 0.000 0.000 0.236 139 N C 0.935 176.427 175.510 -0.029 0.000 1.076 139 N CA -0.203 52.789 53.050 -0.098 0.000 0.902 139 N CB 0.510 38.785 38.487 -0.352 0.000 1.149 139 N HN 0.253 nan 8.380 nan 0.000 0.506 140 Q N 0.647 120.483 119.800 0.060 0.000 2.124 140 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 140 Q C 0.778 176.799 176.000 0.035 0.000 0.977 140 Q CA 1.152 56.980 55.803 0.042 0.000 0.850 140 Q CB 0.339 29.107 28.738 0.051 0.000 0.901 140 Q HN 0.588 nan 8.270 nan 0.000 0.429 141 E N 0.620 120.865 120.200 0.075 0.000 2.072 141 E HA -0.177 4.173 4.350 0.000 0.000 0.191 141 E C 2.081 178.680 176.600 -0.001 0.000 0.985 141 E CA 0.707 57.138 56.400 0.052 0.000 0.801 141 E CB -0.138 29.630 29.700 0.114 0.000 0.750 141 E HN 0.212 nan 8.360 nan 0.000 0.452 142 L N 1.751 122.945 121.223 -0.048 0.000 2.017 142 L HA -0.143 4.197 4.340 0.000 0.000 0.208 142 L C 2.185 179.034 176.870 -0.035 0.000 1.073 142 L CA 1.838 56.641 54.840 -0.062 0.000 0.745 142 L CB -0.479 41.511 42.059 -0.114 0.000 0.894 142 L HN 0.039 nan 8.230 nan 0.000 0.432 143 E N -0.374 119.807 120.200 -0.031 0.000 2.065 143 E HA -0.317 4.034 4.350 0.000 0.000 0.201 143 E C 2.208 178.803 176.600 -0.009 0.000 1.016 143 E CA 1.990 58.380 56.400 -0.017 0.000 0.818 143 E CB -0.072 29.622 29.700 -0.011 0.000 0.749 143 E HN 0.488 nan 8.360 nan 0.000 0.453 144 K N -0.244 120.154 120.400 -0.004 0.000 2.032 144 K HA -0.196 4.124 4.320 0.000 0.000 0.209 144 K C 2.149 178.749 176.600 -0.000 0.000 1.048 144 K CA 1.187 57.474 56.287 -0.000 0.000 0.927 144 K CB -0.207 32.294 32.500 0.003 0.000 0.712 144 K HN 0.110 nan 8.250 nan 0.000 0.441 145 A N 1.463 124.282 122.820 -0.002 0.000 1.883 145 A HA -0.160 4.160 4.320 0.000 0.000 0.217 145 A C 2.137 179.722 177.584 0.002 0.000 1.186 145 A CA 1.358 53.396 52.037 0.002 0.000 0.624 145 A CB -0.721 18.279 19.000 0.000 0.000 0.822 145 A HN 0.187 nan 8.150 nan 0.000 0.444 146 L N -0.897 120.324 121.223 -0.003 0.000 2.083 146 L HA -0.208 4.132 4.340 0.000 0.000 0.209 146 L C 3.088 179.958 176.870 -0.001 0.000 1.083 146 L CA 0.981 55.819 54.840 -0.003 0.000 0.752 146 L CB -0.601 41.453 42.059 -0.008 0.000 0.899 146 L HN 0.478 nan 8.230 nan 0.000 0.433 147 A N 0.374 123.193 122.820 -0.001 0.000 1.877 147 A HA -0.152 4.168 4.320 0.000 0.000 0.216 147 A C 2.210 179.795 177.584 0.002 0.000 1.186 147 A CA 1.358 53.395 52.037 -0.001 0.000 0.620 147 A CB -0.662 18.337 19.000 -0.001 0.000 0.822 147 A HN 0.358 nan 8.150 nan 0.000 0.443 148 L N -0.669 120.556 121.223 0.003 0.000 2.141 148 L HA -0.134 4.206 4.340 0.000 0.000 0.209 148 L C 2.394 179.269 176.870 0.008 0.000 1.094 148 L CA 0.913 55.756 54.840 0.005 0.000 0.763 148 L CB -0.501 41.563 42.059 0.008 0.000 0.908 148 L HN 0.354 nan 8.230 nan 0.000 0.437 149 I N -0.192 120.383 120.570 0.008 0.000 2.202 149 I HA -0.268 3.902 4.170 0.000 0.000 0.242 149 I C 2.648 178.769 176.117 0.007 0.000 1.091 149 I CA 1.552 62.858 61.300 0.010 0.000 1.368 149 I CB -0.291 37.715 38.000 0.011 0.000 1.058 149 I HN 0.317 nan 8.210 nan 0.000 0.410 150 S N -0.033 115.669 115.700 0.004 0.000 2.537 150 S HA -0.126 4.344 4.470 0.000 0.000 0.240 150 S C 1.540 176.142 174.600 0.003 0.000 0.981 150 S CA 0.883 59.084 58.200 0.003 0.000 0.948 150 S CB -0.465 62.736 63.200 0.001 0.000 0.759 150 S HN 0.516 nan 8.310 nan 0.000 0.531 151 E N 0.579 120.781 120.200 0.003 0.000 2.140 151 E HA 0.056 4.406 4.350 0.000 0.000 0.191 151 E C 0.167 176.770 176.600 0.004 0.000 0.973 151 E CA 0.238 56.640 56.400 0.003 0.000 0.829 151 E CB -0.052 29.649 29.700 0.002 0.000 0.781 151 E HN 0.644 nan 8.360 nan 0.000 0.466 152 Q N 0.000 119.804 119.800 0.006 0.000 2.315 152 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 152 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 152 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481