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 1sql_1_I DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 175.048 174.900 0.247 0.000 0.946 1 G CA 0.000 45.245 45.100 0.241 0.000 0.502 2 D N 1.913 122.406 120.400 0.154 0.000 2.384 2 D HA 0.539 5.180 4.640 0.001 0.000 0.244 2 D C 0.235 176.514 176.300 -0.034 0.000 1.251 2 D CA 0.491 54.525 54.000 0.057 0.000 0.961 2 D CB 0.965 41.787 40.800 0.037 0.000 1.116 2 D HN 0.698 nan 8.370 nan 0.000 0.484 3 K N -0.973 119.339 120.400 -0.145 0.000 2.610 3 K HA 0.451 4.771 4.320 0.001 0.000 0.278 3 K C -1.428 175.047 176.600 -0.209 0.000 0.964 3 K CA -0.813 55.291 56.287 -0.304 0.000 0.859 3 K CB 0.829 32.867 32.500 -0.770 0.000 1.434 3 K HN 0.185 nan 8.250 nan 0.000 0.410 4 L N 2.336 123.447 121.223 -0.187 0.000 2.307 4 L HA 0.463 4.804 4.340 0.001 0.000 0.282 4 L C -0.701 176.085 176.870 -0.140 0.000 1.051 4 L CA -1.160 53.618 54.840 -0.103 0.000 0.804 4 L CB 0.856 42.881 42.059 -0.056 0.000 1.197 4 L HN 0.503 nan 8.230 nan 0.000 0.431 5 I N 4.278 124.783 120.570 -0.109 0.000 2.406 5 I HA 0.353 4.523 4.170 0.001 0.000 0.290 5 I C -0.677 175.382 176.117 -0.096 0.000 0.999 5 I CA -0.149 61.080 61.300 -0.119 0.000 1.124 5 I CB 1.764 39.690 38.000 -0.124 0.000 1.289 5 I HN 0.284 nan 8.210 nan 0.000 0.441 6 L N 6.593 127.780 121.223 -0.060 0.000 2.318 6 L HA 0.528 4.869 4.340 0.001 0.000 0.277 6 L C -0.257 176.597 176.870 -0.026 0.000 1.008 6 L CA -0.446 54.379 54.840 -0.026 0.000 0.846 6 L CB 1.079 43.177 42.059 0.065 0.000 1.220 6 L HN 0.350 nan 8.230 nan 0.000 0.423 7 K N 1.959 122.326 120.400 -0.055 0.000 2.182 7 K HA 0.700 5.020 4.320 0.001 0.000 0.262 7 K C 0.778 177.341 176.600 -0.061 0.000 0.957 7 K CA 0.040 56.293 56.287 -0.056 0.000 0.842 7 K CB 1.570 34.030 32.500 -0.066 0.000 1.099 7 K HN 0.598 nan 8.250 nan 0.000 0.438 8 G N 4.152 112.911 108.800 -0.069 0.000 2.366 8 G HA2 -0.252 3.709 3.960 0.001 0.000 0.299 8 G HA3 -0.252 3.709 3.960 0.001 0.000 0.299 8 G C -0.279 174.554 174.900 -0.111 0.000 1.020 8 G CA 0.410 45.456 45.100 -0.091 0.000 1.026 8 G HN 0.492 nan 8.290 nan 0.000 0.512 9 L N -0.251 120.905 121.223 -0.112 0.000 2.418 9 L HA 0.291 4.632 4.340 0.001 0.000 0.274 9 L C 0.942 177.541 176.870 -0.451 0.000 1.135 9 L CA 0.068 54.749 54.840 -0.265 0.000 0.870 9 L CB 0.819 42.776 42.059 -0.169 0.000 1.154 9 L HN 0.248 nan 8.230 nan 0.000 0.462 10 K N 4.090 124.179 120.400 -0.518 0.000 2.240 10 K HA 0.553 4.874 4.320 0.001 0.000 0.271 10 K C -1.466 174.852 176.600 -0.470 0.000 1.018 10 K CA -0.430 55.655 56.287 -0.337 0.000 0.874 10 K CB 0.755 33.167 32.500 -0.148 0.000 1.098 10 K HN 0.232 nan 8.250 nan 0.000 0.458 11 F N 2.903 122.929 119.950 0.128 0.000 2.578 11 F HA 0.273 4.800 4.527 0.001 0.000 0.311 11 F C -0.711 175.214 175.800 0.208 0.000 1.094 11 F CA -0.977 57.102 58.000 0.133 0.000 0.923 11 F CB 1.093 40.121 39.000 0.048 0.000 1.230 11 F HN 0.398 nan 8.300 nan 0.000 0.450 12 Y N 1.208 121.682 120.300 0.291 0.000 2.313 12 Y HA 0.682 5.233 4.550 0.001 0.000 0.332 12 Y C 0.144 176.099 175.900 0.090 0.000 1.071 12 Y CA -0.180 58.017 58.100 0.163 0.000 1.169 12 Y CB 1.031 39.524 38.460 0.055 0.000 1.192 12 Y HN 0.685 nan 8.280 nan 0.000 0.487 13 G N 3.315 111.956 108.800 -0.266 0.000 2.788 13 G HA2 0.422 4.382 3.960 0.001 0.000 0.293 13 G HA3 0.422 4.382 3.960 0.001 0.000 0.293 13 G C -1.682 172.811 174.900 -0.677 0.000 1.392 13 G CA -0.802 44.089 45.100 -0.348 0.000 0.810 13 G HN 0.457 nan 8.290 nan 0.000 0.508 14 F N 0.991 120.664 119.950 -0.461 0.000 2.881 14 F HA 0.355 4.883 4.527 0.001 0.000 0.343 14 F C 0.475 176.081 175.800 -0.325 0.000 1.233 14 F CA -0.638 57.197 58.000 -0.276 0.000 1.262 14 F CB 0.323 39.223 39.000 -0.166 0.000 0.980 14 F HN 0.161 nan 8.300 nan 0.000 0.506 15 H N 0.323 119.516 119.070 0.205 0.000 2.481 15 H HA 0.815 5.371 4.556 0.001 0.000 0.339 15 H C 0.529 176.006 175.328 0.248 0.000 1.131 15 H CA -0.563 55.590 56.048 0.175 0.000 1.301 15 H CB 1.720 31.494 29.762 0.022 0.000 1.476 15 H HN 0.389 nan 8.280 nan 0.000 0.529 16 G N -0.843 108.115 108.800 0.262 0.000 2.376 16 G HA2 0.323 4.283 3.960 0.001 0.000 0.302 16 G HA3 0.323 4.283 3.960 0.001 0.000 0.302 16 G C 0.017 174.989 174.900 0.119 0.000 1.586 16 G CA -0.114 45.088 45.100 0.170 0.000 0.907 16 G HN 0.626 nan 8.290 nan 0.000 0.655 17 A N 0.114 122.986 122.820 0.087 0.000 2.072 17 A HA 0.474 4.795 4.320 0.001 0.000 0.216 17 A C 1.167 178.784 177.584 0.054 0.000 1.156 17 A CA 0.639 52.715 52.037 0.065 0.000 0.701 17 A CB -0.222 18.809 19.000 0.052 0.000 0.816 17 A HN 0.667 nan 8.150 nan 0.000 0.458 18 I N -0.178 120.423 120.570 0.052 0.000 2.395 18 I HA 0.262 4.432 4.170 0.001 0.000 0.289 18 I C 1.689 177.837 176.117 0.052 0.000 1.023 18 I CA -0.301 61.025 61.300 0.044 0.000 1.350 18 I CB 1.445 39.466 38.000 0.035 0.000 1.409 18 I HN 0.235 nan 8.210 nan 0.000 0.507 19 A N 5.213 128.061 122.820 0.046 0.000 1.881 19 A HA -0.264 4.057 4.320 0.001 0.000 0.219 19 A C 2.013 179.633 177.584 0.060 0.000 1.215 19 A CA 2.052 54.118 52.037 0.049 0.000 0.648 19 A CB -0.579 18.443 19.000 0.037 0.000 0.832 19 A HN 0.824 nan 8.150 nan 0.000 0.455 20 E N -0.060 120.173 120.200 0.054 0.000 2.171 20 E HA -0.186 4.164 4.350 0.001 0.000 0.197 20 E C 1.874 178.526 176.600 0.087 0.000 0.997 20 E CA 1.466 57.904 56.400 0.064 0.000 0.810 20 E CB -0.283 29.447 29.700 0.050 0.000 0.738 20 E HN 0.792 nan 8.360 nan 0.000 0.467 21 E N 0.109 120.355 120.200 0.077 0.000 2.110 21 E HA -0.159 4.191 4.350 0.001 0.000 0.193 21 E C 1.979 178.667 176.600 0.146 0.000 0.988 21 E CA 0.754 57.203 56.400 0.081 0.000 0.804 21 E CB -0.074 29.664 29.700 0.065 0.000 0.745 21 E HN 0.173 nan 8.360 nan 0.000 0.458 22 R N -0.042 120.552 120.500 0.156 0.000 2.236 22 R HA -0.040 4.301 4.340 0.001 0.000 0.208 22 R C 2.074 178.525 176.300 0.252 0.000 1.036 22 R CA 1.515 57.736 56.100 0.202 0.000 1.001 22 R CB 0.136 30.506 30.300 0.116 0.000 0.896 22 R HN 0.234 nan 8.270 nan 0.000 0.464 23 T N -2.804 111.879 114.554 0.215 0.000 2.990 23 T HA 0.076 4.426 4.350 0.001 0.000 0.250 23 T C 1.493 176.383 174.700 0.317 0.000 1.041 23 T CA -0.154 62.047 62.100 0.169 0.000 1.010 23 T CB 0.224 69.136 68.868 0.074 0.000 1.003 23 T HN 0.043 nan 8.240 nan 0.000 0.499 24 L N 1.636 123.057 121.223 0.330 0.000 2.286 24 L HA 0.605 4.945 4.340 0.001 0.000 0.203 24 L C 1.088 178.155 176.870 0.328 0.000 1.068 24 L CA 1.643 56.665 54.840 0.304 0.000 0.811 24 L CB -0.456 41.698 42.059 0.158 0.000 0.989 24 L HN 0.648 nan 8.230 nan 0.000 0.467 25 G N 0.012 108.872 108.800 0.100 0.000 2.795 25 G HA2 -0.039 3.922 3.960 0.001 0.000 0.664 25 G HA3 -0.039 3.922 3.960 0.001 0.000 0.664 25 G C -0.902 173.685 174.900 -0.521 0.000 1.381 25 G CA 0.013 44.777 45.100 -0.559 0.000 0.853 25 G HN 0.807 nan 8.290 nan 0.000 0.545 26 Q N -1.962 117.191 119.800 -1.078 0.000 2.874 26 Q HA 0.643 4.983 4.340 0.001 0.000 0.303 26 Q C -0.877 174.562 176.000 -0.936 0.000 0.876 26 Q CA -1.287 54.020 55.803 -0.827 0.000 0.765 26 Q CB 0.535 28.965 28.738 -0.513 0.000 1.478 26 Q HN 0.723 nan 8.270 nan 0.000 0.434 27 M N 1.091 120.379 119.600 -0.520 0.000 2.274 27 M HA 0.522 5.002 4.480 0.001 0.000 0.344 27 M C -1.155 174.891 176.300 -0.423 0.000 1.161 27 M CA 0.022 55.172 55.300 -0.250 0.000 1.126 27 M CB 0.041 32.598 32.600 -0.071 0.000 1.522 27 M HN 0.586 nan 8.290 nan 0.000 0.461 28 F N 1.942 121.858 119.950 -0.056 0.000 2.563 28 F HA 0.596 5.123 4.527 0.001 0.000 0.316 28 F C -0.594 175.194 175.800 -0.020 0.000 1.076 28 F CA -0.911 57.081 58.000 -0.012 0.000 0.921 28 F CB 1.347 40.379 39.000 0.053 0.000 1.209 28 F HN 0.221 nan 8.300 nan 0.000 0.462 29 L N 2.697 123.982 121.223 0.104 0.000 2.329 29 L HA 0.774 5.115 4.340 0.001 0.000 0.279 29 L C -0.744 176.135 176.870 0.015 0.000 1.014 29 L CA -0.724 54.105 54.840 -0.018 0.000 0.814 29 L CB 1.856 43.822 42.059 -0.156 0.000 1.257 29 L HN 0.327 nan 8.230 nan 0.000 0.424 30 V N 2.103 122.021 119.914 0.006 0.000 2.577 30 V HA 0.521 4.642 4.120 0.001 0.000 0.303 30 V C -1.170 174.930 176.094 0.011 0.000 1.042 30 V CA -0.779 61.549 62.300 0.047 0.000 0.872 30 V CB 2.092 34.015 31.823 0.166 0.000 0.998 30 V HN 0.586 nan 8.190 nan 0.000 0.423 31 D N 4.485 124.887 120.400 0.004 0.000 2.391 31 D HA 0.677 5.317 4.640 0.001 0.000 0.245 31 D C -0.711 175.607 176.300 0.030 0.000 1.069 31 D CA -0.044 53.956 54.000 -0.000 0.000 0.831 31 D CB 2.545 43.333 40.800 -0.020 0.000 1.204 31 D HN 0.362 nan 8.370 nan 0.000 0.503 32 I N 1.682 122.266 120.570 0.025 0.000 2.499 32 I HA 0.213 4.383 4.170 0.001 0.000 0.288 32 I C -0.879 175.221 176.117 -0.028 0.000 1.048 32 I CA -0.798 60.521 61.300 0.032 0.000 1.062 32 I CB 2.026 40.057 38.000 0.052 0.000 1.238 32 I HN -0.001 nan 8.210 nan 0.000 0.426 33 D N 5.845 126.217 120.400 -0.047 0.000 2.425 33 D HA 0.571 5.211 4.640 0.001 0.000 0.240 33 D C -0.488 175.655 176.300 -0.263 0.000 1.080 33 D CA -0.135 53.706 54.000 -0.265 0.000 0.836 33 D CB 2.099 42.634 40.800 -0.442 0.000 1.125 33 D HN 0.537 nan 8.370 nan 0.000 0.525 34 A N 3.087 125.747 122.820 -0.266 0.000 2.273 34 A HA 0.388 4.708 4.320 0.001 0.000 0.315 34 A C -0.612 176.879 177.584 -0.155 0.000 1.256 34 A CA -0.829 51.155 52.037 -0.088 0.000 0.851 34 A CB 0.696 19.670 19.000 -0.042 0.000 1.172 34 A HN 0.481 nan 8.150 nan 0.000 0.508 35 W N 3.038 124.391 121.300 0.087 0.000 2.388 35 W HA 0.468 5.128 4.660 0.001 0.000 0.308 35 W C -0.303 176.253 176.519 0.062 0.000 1.263 35 W CA 0.129 57.525 57.345 0.085 0.000 1.286 35 W CB 1.458 30.994 29.460 0.127 0.000 1.294 35 W HN 0.539 nan 8.180 nan 0.000 0.493 36 V N 3.352 123.370 119.914 0.173 0.000 3.147 36 V HA 0.315 4.436 4.120 0.001 0.000 0.299 36 V C -0.627 175.525 176.094 0.096 0.000 1.302 36 V CA -0.545 61.830 62.300 0.126 0.000 1.015 36 V CB 2.221 34.082 31.823 0.064 0.000 1.086 36 V HN 0.367 nan 8.190 nan 0.000 0.437 37 S N 3.956 119.711 115.700 0.090 0.000 2.548 37 S HA 0.509 4.980 4.470 0.001 0.000 0.277 37 S C 0.440 175.066 174.600 0.044 0.000 1.315 37 S CA -0.339 57.904 58.200 0.071 0.000 1.050 37 S CB 0.527 63.768 63.200 0.068 0.000 0.918 37 S HN 0.669 nan 8.310 nan 0.000 0.497 38 L N 4.038 125.280 121.223 0.032 0.000 2.766 38 L HA 0.273 4.614 4.340 0.001 0.000 0.242 38 L C 1.956 178.836 176.870 0.016 0.000 1.136 38 L CA -0.154 54.696 54.840 0.016 0.000 0.933 38 L CB -0.142 41.920 42.059 0.006 0.000 1.241 38 L HN 0.545 nan 8.230 nan 0.000 0.522 39 K N 1.784 122.198 120.400 0.024 0.000 2.009 39 K HA -0.222 4.099 4.320 0.001 0.000 0.210 39 K C 2.037 178.648 176.600 0.017 0.000 1.049 39 K CA 1.786 58.086 56.287 0.021 0.000 0.929 39 K CB -0.016 32.499 32.500 0.026 0.000 0.714 39 K HN 0.057 nan 8.250 nan 0.000 0.440 40 K N -0.414 119.998 120.400 0.020 0.000 2.044 40 K HA -0.163 4.157 4.320 0.001 0.000 0.210 40 K C 1.950 178.556 176.600 0.011 0.000 1.049 40 K CA 1.646 57.943 56.287 0.017 0.000 0.927 40 K CB -0.399 32.114 32.500 0.022 0.000 0.713 40 K HN 0.240 nan 8.250 nan 0.000 0.443 41 A N 0.513 123.338 122.820 0.008 0.000 1.933 41 A HA -0.050 4.270 4.320 0.001 0.000 0.218 41 A C 2.340 179.922 177.584 -0.002 0.000 1.175 41 A CA 1.765 53.802 52.037 -0.001 0.000 0.628 41 A CB -1.095 17.899 19.000 -0.011 0.000 0.814 41 A HN 0.576 nan 8.150 nan 0.000 0.444 42 G N -0.771 108.031 108.800 0.002 0.000 2.470 42 G HA2 -0.134 3.827 3.960 0.001 0.000 0.220 42 G HA3 -0.134 3.827 3.960 0.001 0.000 0.220 42 G C 1.359 176.261 174.900 0.003 0.000 1.121 42 G CA 0.960 46.062 45.100 0.003 0.000 0.766 42 G HN 0.673 nan 8.290 nan 0.000 0.553 43 E N 0.001 120.204 120.200 0.005 0.000 2.307 43 E HA 0.002 4.352 4.350 0.001 0.000 0.195 43 E C 2.633 179.235 176.600 0.004 0.000 0.975 43 E CA 0.711 57.114 56.400 0.005 0.000 0.878 43 E CB 0.296 30.000 29.700 0.007 0.000 0.845 43 E HN 0.538 nan 8.360 nan 0.000 0.488 44 S N 0.249 115.950 115.700 0.003 0.000 2.470 44 S HA -0.047 4.423 4.470 0.001 0.000 0.222 44 S C 0.857 175.456 174.600 -0.002 0.000 1.024 44 S CA 0.678 58.878 58.200 0.001 0.000 0.931 44 S CB 0.312 63.514 63.200 0.003 0.000 0.791 44 S HN 0.136 nan 8.310 nan 0.000 0.513 45 D N 0.794 121.191 120.400 -0.005 0.000 3.041 45 D HA -0.170 4.470 4.640 0.001 0.000 0.220 45 D C -0.620 175.672 176.300 -0.014 0.000 1.157 45 D CA 0.755 54.749 54.000 -0.010 0.000 0.876 45 D CB -1.943 38.852 40.800 -0.007 0.000 1.107 45 D HN 0.531 nan 8.370 nan 0.000 0.422 46 N N 0.394 119.086 118.700 -0.013 0.000 2.444 46 N HA 0.267 5.008 4.740 0.001 0.000 0.262 46 N C 0.837 176.333 175.510 -0.024 0.000 0.974 46 N CA -0.624 52.417 53.050 -0.014 0.000 0.933 46 N CB 1.001 39.485 38.487 -0.005 0.000 1.137 46 N HN 0.133 nan 8.380 nan 0.000 0.498 47 L N 3.874 125.075 121.223 -0.036 0.000 2.187 47 L HA -0.053 4.287 4.340 0.001 0.000 0.213 47 L C 1.381 178.227 176.870 -0.040 0.000 1.100 47 L CA 1.862 56.668 54.840 -0.057 0.000 0.765 47 L CB -0.271 41.745 42.059 -0.073 0.000 0.904 47 L HN 0.675 nan 8.230 nan 0.000 0.437 48 E N -0.802 119.388 120.200 -0.017 0.000 2.338 48 E HA -0.179 4.171 4.350 0.001 0.000 0.197 48 E C 0.993 177.602 176.600 0.014 0.000 1.007 48 E CA 0.898 57.300 56.400 0.003 0.000 0.849 48 E CB -0.076 29.632 29.700 0.013 0.000 0.774 48 E HN 0.549 nan 8.360 nan 0.000 0.506 49 D N -0.117 120.285 120.400 0.005 0.000 2.349 49 D HA 0.007 4.648 4.640 0.001 0.000 0.224 49 D C 0.567 176.871 176.300 0.007 0.000 1.029 49 D CA 0.592 54.600 54.000 0.014 0.000 0.879 49 D CB 0.489 41.295 40.800 0.010 0.000 0.906 49 D HN 0.015 nan 8.370 nan 0.000 0.528 50 T N -1.148 113.396 114.554 -0.017 0.000 2.669 50 T HA 0.577 4.927 4.350 0.001 0.000 0.283 50 T C -1.555 173.102 174.700 -0.071 0.000 1.019 50 T CA -0.637 61.439 62.100 -0.040 0.000 1.039 50 T CB 0.947 69.778 68.868 -0.062 0.000 1.374 50 T HN -0.294 nan 8.240 nan 0.000 0.523 51 I N 2.157 122.652 120.570 -0.126 0.000 2.382 51 I HA 0.402 4.573 4.170 0.001 0.000 0.286 51 I C 0.361 176.322 176.117 -0.261 0.000 1.002 51 I CA -0.252 60.919 61.300 -0.216 0.000 1.135 51 I CB 1.516 39.306 38.000 -0.351 0.000 1.288 51 I HN 0.549 nan 8.210 nan 0.000 0.448 52 S N 5.317 120.870 115.700 -0.245 0.000 2.563 52 S HA -0.044 4.427 4.470 0.001 0.000 0.294 52 S C 1.244 175.693 174.600 -0.251 0.000 1.279 52 S CA 0.106 58.123 58.200 -0.305 0.000 1.069 52 S CB 0.131 63.211 63.200 -0.200 0.000 0.828 52 S HN 0.552 nan 8.310 nan 0.000 0.497 53 Y N 3.113 123.355 120.300 -0.097 0.000 2.571 53 Y HA 0.138 4.688 4.550 0.001 0.000 0.294 53 Y C 1.635 177.540 175.900 0.008 0.000 1.141 53 Y CA 0.074 58.130 58.100 -0.075 0.000 1.308 53 Y CB -0.423 37.999 38.460 -0.063 0.000 1.002 53 Y HN 0.414 nan 8.280 nan 0.000 0.551 54 V N 1.191 121.255 119.914 0.250 0.000 2.453 54 V HA -0.213 3.908 4.120 0.001 0.000 0.247 54 V C 1.750 177.994 176.094 0.249 0.000 1.048 54 V CA 2.014 64.472 62.300 0.262 0.000 1.049 54 V CB -0.413 31.491 31.823 0.137 0.000 0.672 54 V HN 0.426 nan 8.190 nan 0.000 0.457 55 D N 0.101 120.582 120.400 0.134 0.000 2.178 55 D HA -0.060 4.580 4.640 0.001 0.000 0.202 55 D C 2.070 178.500 176.300 0.216 0.000 0.974 55 D CA 1.174 55.287 54.000 0.188 0.000 0.841 55 D CB -0.003 40.930 40.800 0.222 0.000 0.953 55 D HN 0.398 nan 8.370 nan 0.000 0.478 56 I N 0.197 120.808 120.570 0.068 0.000 2.286 56 I HA -0.201 3.969 4.170 0.001 0.000 0.245 56 I C 2.293 178.517 176.117 0.178 0.000 1.104 56 I CA 0.503 61.851 61.300 0.080 0.000 1.397 56 I CB -0.263 37.709 38.000 -0.045 0.000 1.072 56 I HN -0.120 nan 8.210 nan 0.000 0.417 57 F N 1.501 121.515 119.950 0.107 0.000 2.095 57 F HA -0.304 4.224 4.527 0.001 0.000 0.298 57 F C 2.839 178.728 175.800 0.148 0.000 1.104 57 F CA 2.005 60.099 58.000 0.156 0.000 1.232 57 F CB -0.445 38.649 39.000 0.157 0.000 0.987 57 F HN -0.026 nan 8.300 nan 0.000 0.475 58 S N 0.424 116.235 115.700 0.185 0.000 2.370 58 S HA -0.238 4.232 4.470 0.001 0.000 0.226 58 S C 2.223 176.777 174.600 -0.078 0.000 1.033 58 S CA 1.524 59.752 58.200 0.047 0.000 1.011 58 S CB -0.817 62.484 63.200 0.169 0.000 0.852 58 S HN 0.571 nan 8.310 nan 0.000 0.457 59 L N 0.997 122.227 121.223 0.011 0.000 2.017 59 L HA -0.034 4.306 4.340 0.001 0.000 0.208 59 L C 2.600 179.393 176.870 -0.128 0.000 1.073 59 L CA 1.693 56.525 54.840 -0.013 0.000 0.745 59 L CB -0.794 41.331 42.059 0.110 0.000 0.894 59 L HN 0.419 nan 8.230 nan 0.000 0.432 60 A N 0.035 122.764 122.820 -0.151 0.000 1.908 60 A HA -0.295 4.026 4.320 0.001 0.000 0.218 60 A C 2.397 179.620 177.584 -0.601 0.000 1.181 60 A CA 2.142 54.036 52.037 -0.238 0.000 0.627 60 A CB -0.645 18.306 19.000 -0.080 0.000 0.818 60 A HN 0.542 nan 8.150 nan 0.000 0.445 61 K N -0.168 119.705 120.400 -0.879 0.000 2.009 61 K HA -0.221 4.099 4.320 0.001 0.000 0.210 61 K C 1.936 178.138 176.600 -0.663 0.000 1.049 61 K CA 1.845 57.365 56.287 -1.278 0.000 0.929 61 K CB -0.275 31.717 32.500 -0.846 0.000 0.714 61 K HN 0.607 nan 8.250 nan 0.000 0.440 62 E N 0.327 120.305 120.200 -0.369 0.000 2.097 62 E HA -0.211 4.139 4.350 0.001 0.000 0.196 62 E C 2.060 178.544 176.600 -0.193 0.000 1.000 62 E CA 1.267 57.540 56.400 -0.212 0.000 0.804 62 E CB -0.056 29.567 29.700 -0.129 0.000 0.740 62 E HN 0.319 nan 8.360 nan 0.000 0.454 63 I N 0.548 120.984 120.570 -0.223 0.000 2.133 63 I HA -0.202 3.968 4.170 0.001 0.000 0.238 63 I C 2.464 178.473 176.117 -0.180 0.000 1.074 63 I CA 1.028 62.220 61.300 -0.179 0.000 1.342 63 I CB -1.197 36.697 38.000 -0.176 0.000 1.053 63 I HN 0.010 nan 8.210 nan 0.000 0.404 64 V N 0.810 120.552 119.914 -0.287 0.000 2.490 64 V HA -0.222 3.899 4.120 0.001 0.000 0.250 64 V C 2.043 178.097 176.094 -0.067 0.000 1.061 64 V CA 1.557 63.719 62.300 -0.229 0.000 1.064 64 V CB -0.785 30.843 31.823 -0.325 0.000 0.670 64 V HN 0.449 nan 8.190 nan 0.000 0.461 65 E N 0.050 120.159 120.200 -0.151 0.000 2.489 65 E HA 0.173 4.523 4.350 0.001 0.000 0.193 65 E C 1.416 178.028 176.600 0.020 0.000 1.057 65 E CA 0.235 56.619 56.400 -0.027 0.000 0.866 65 E CB 0.165 29.842 29.700 -0.037 0.000 0.916 65 E HN 0.662 nan 8.360 nan 0.000 0.500 66 G N 0.797 109.602 108.800 0.009 0.000 2.486 66 G HA2 0.039 3.999 3.960 0.001 0.000 0.272 66 G HA3 0.039 3.999 3.960 0.001 0.000 0.272 66 G C -0.003 174.933 174.900 0.060 0.000 1.426 66 G CA -0.625 44.488 45.100 0.021 0.000 1.058 66 G HN 0.050 nan 8.290 nan 0.000 0.531 67 S N 1.993 117.719 115.700 0.044 0.000 2.558 67 S HA 0.162 4.632 4.470 0.001 0.000 0.293 67 S C -1.959 172.709 174.600 0.113 0.000 1.292 67 S CA -0.391 57.832 58.200 0.038 0.000 1.063 67 S CB 0.704 63.917 63.200 0.021 0.000 0.831 67 S HN 0.470 nan 8.310 nan 0.000 0.499 68 P HA 0.156 nan 4.420 nan 0.000 0.267 68 P C -0.441 176.982 177.300 0.205 0.000 1.205 68 P CA -0.132 63.023 63.100 0.092 0.000 0.765 68 P CB 0.534 32.260 31.700 0.044 0.000 0.828 69 R N 2.936 123.678 120.500 0.405 0.000 2.902 69 R HA 0.343 4.684 4.340 0.001 0.000 0.258 69 R C 1.253 177.664 176.300 0.185 0.000 1.071 69 R CA -0.922 55.293 56.100 0.191 0.000 1.024 69 R CB 0.566 30.904 30.300 0.063 0.000 1.184 69 R HN 0.369 nan 8.270 nan 0.000 0.492 70 N N 0.343 119.107 118.700 0.107 0.000 2.220 70 N HA 0.055 4.795 4.740 0.001 0.000 0.182 70 N C 0.405 175.977 175.510 0.104 0.000 1.023 70 N CA 0.922 54.033 53.050 0.102 0.000 0.856 70 N CB 0.168 38.694 38.487 0.066 0.000 0.997 70 N HN 0.308 nan 8.380 nan 0.000 0.429 71 L N 1.112 122.376 121.223 0.067 0.000 2.331 71 L HA 0.355 4.696 4.340 0.001 0.000 0.275 71 L C 1.519 178.406 176.870 0.028 0.000 1.022 71 L CA -0.521 54.352 54.840 0.056 0.000 0.812 71 L CB 1.925 44.005 42.059 0.035 0.000 1.257 71 L HN -0.111 nan 8.230 nan 0.000 0.435 72 L N 0.714 121.973 121.223 0.061 0.000 2.131 72 L HA -0.165 4.175 4.340 0.001 0.000 0.210 72 L C 2.029 178.899 176.870 0.000 0.000 1.092 72 L CA 1.134 56.001 54.840 0.045 0.000 0.759 72 L CB -0.253 41.872 42.059 0.109 0.000 0.903 72 L HN 0.734 nan 8.230 nan 0.000 0.435 73 E N -0.094 120.115 120.200 0.015 0.000 2.097 73 E HA -0.194 4.157 4.350 0.001 0.000 0.196 73 E C 2.146 178.735 176.600 -0.019 0.000 1.000 73 E CA 1.994 58.398 56.400 0.008 0.000 0.804 73 E CB -0.329 29.381 29.700 0.017 0.000 0.740 73 E HN 0.379 nan 8.360 nan 0.000 0.454 74 T N -0.013 114.520 114.554 -0.034 0.000 2.674 74 T HA -0.124 4.227 4.350 0.001 0.000 0.265 74 T C 2.018 176.658 174.700 -0.099 0.000 1.039 74 T CA 1.352 63.419 62.100 -0.055 0.000 1.150 74 T CB -0.348 68.489 68.868 -0.052 0.000 0.864 74 T HN -0.022 nan 8.240 nan 0.000 0.427 75 V N 1.737 121.550 119.914 -0.169 0.000 2.343 75 V HA -0.140 3.980 4.120 0.001 0.000 0.247 75 V C 2.887 178.893 176.094 -0.147 0.000 1.051 75 V CA 1.615 63.765 62.300 -0.250 0.000 1.036 75 V CB -1.234 30.295 31.823 -0.490 0.000 0.654 75 V HN 0.528 nan 8.190 nan 0.000 0.451 76 A N -0.089 122.679 122.820 -0.086 0.000 1.877 76 A HA -0.247 4.074 4.320 0.001 0.000 0.216 76 A C 2.194 179.763 177.584 -0.026 0.000 1.186 76 A CA 1.985 54.002 52.037 -0.034 0.000 0.620 76 A CB -0.527 18.477 19.000 0.006 0.000 0.822 76 A HN 0.524 nan 8.150 nan 0.000 0.443 77 E N 0.090 120.273 120.200 -0.029 0.000 2.085 77 E HA -0.147 4.203 4.350 0.001 0.000 0.194 77 E C 1.853 178.432 176.600 -0.034 0.000 0.994 77 E CA 1.213 57.599 56.400 -0.024 0.000 0.801 77 E CB -0.364 29.322 29.700 -0.024 0.000 0.743 77 E HN 0.615 nan 8.360 nan 0.000 0.453 78 L N -0.114 121.076 121.223 -0.054 0.000 2.017 78 L HA -0.172 4.168 4.340 0.001 0.000 0.208 78 L C 2.450 179.290 176.870 -0.049 0.000 1.073 78 L CA 1.125 55.930 54.840 -0.059 0.000 0.745 78 L CB -0.404 41.604 42.059 -0.086 0.000 0.894 78 L HN 0.222 nan 8.230 nan 0.000 0.432 79 I N -0.285 120.255 120.570 -0.051 0.000 2.226 79 I HA -0.305 3.866 4.170 0.001 0.000 0.245 79 I C 2.771 178.893 176.117 0.007 0.000 1.100 79 I CA 1.241 62.524 61.300 -0.028 0.000 1.374 79 I CB -0.426 37.557 38.000 -0.027 0.000 1.057 79 I HN 0.225 nan 8.210 nan 0.000 0.413 80 A N 0.703 123.527 122.820 0.007 0.000 1.855 80 A HA -0.204 4.117 4.320 0.001 0.000 0.215 80 A C 2.508 180.098 177.584 0.009 0.000 1.191 80 A CA 2.130 54.178 52.037 0.018 0.000 0.613 80 A CB -0.870 18.135 19.000 0.007 0.000 0.829 80 A HN 0.508 nan 8.150 nan 0.000 0.442 81 S N -0.188 115.506 115.700 -0.010 0.000 2.383 81 S HA -0.148 4.322 4.470 0.001 0.000 0.227 81 S C 1.855 176.446 174.600 -0.015 0.000 1.026 81 S CA 1.604 59.794 58.200 -0.016 0.000 0.981 81 S CB -0.256 62.929 63.200 -0.025 0.000 0.818 81 S HN 0.419 nan 8.310 nan 0.000 0.472 82 K N 1.564 121.954 120.400 -0.018 0.000 2.148 82 K HA 0.061 4.381 4.320 0.001 0.000 0.204 82 K C 2.039 178.631 176.600 -0.012 0.000 1.050 82 K CA 1.786 58.054 56.287 -0.031 0.000 0.942 82 K CB -1.126 31.351 32.500 -0.038 0.000 0.724 82 K HN 0.426 nan 8.250 nan 0.000 0.446 83 T N 0.991 115.579 114.554 0.056 0.000 2.770 83 T HA -0.012 4.338 4.350 0.001 0.000 0.263 83 T C 1.655 176.459 174.700 0.173 0.000 1.039 83 T CA 1.343 63.549 62.100 0.177 0.000 1.142 83 T CB -0.158 68.820 68.868 0.183 0.000 0.868 83 T HN 0.107 nan 8.240 nan 0.000 0.435 84 L N 0.620 121.898 121.223 0.091 0.000 2.046 84 L HA -0.102 4.239 4.340 0.001 0.000 0.208 84 L C 2.680 179.571 176.870 0.035 0.000 1.077 84 L CA 1.449 56.333 54.840 0.074 0.000 0.747 84 L CB -0.509 41.569 42.059 0.031 0.000 0.896 84 L HN 0.329 nan 8.230 nan 0.000 0.432 85 E N -0.002 120.191 120.200 -0.012 0.000 2.047 85 E HA -0.255 4.096 4.350 0.001 0.000 0.191 85 E C 2.156 178.683 176.600 -0.121 0.000 0.987 85 E CA 1.162 57.534 56.400 -0.048 0.000 0.799 85 E CB 0.022 29.688 29.700 -0.056 0.000 0.752 85 E HN 0.294 nan 8.360 nan 0.000 0.449 86 K N 0.113 120.370 120.400 -0.238 0.000 2.057 86 K HA -0.059 4.262 4.320 0.001 0.000 0.206 86 K C -0.240 175.928 176.600 -0.720 0.000 1.050 86 K CA 0.794 56.747 56.287 -0.556 0.000 0.935 86 K CB 0.148 32.129 32.500 -0.865 0.000 0.715 86 K HN -0.064 nan 8.250 nan 0.000 0.439 87 F N 1.351 121.256 119.950 -0.074 0.000 2.325 87 F HA 0.213 4.740 4.527 0.001 0.000 0.369 87 F C 0.669 176.388 175.800 -0.136 0.000 1.095 87 F CA -1.099 56.801 58.000 -0.167 0.000 1.082 87 F CB 0.926 39.854 39.000 -0.120 0.000 1.289 87 F HN 0.136 nan 8.300 nan 0.000 0.462 88 H N 0.070 119.218 119.070 0.131 0.000 2.387 88 H HA -0.178 4.378 4.556 0.001 0.000 0.299 88 H C 1.287 176.676 175.328 0.101 0.000 1.099 88 H CA 1.900 58.001 56.048 0.087 0.000 1.315 88 H CB -0.434 29.359 29.762 0.051 0.000 1.380 88 H HN 0.636 nan 8.280 nan 0.000 0.513 89 Q N 0.079 120.044 119.800 0.274 0.000 2.291 89 Q HA 0.003 4.344 4.340 0.001 0.000 0.206 89 Q C -0.082 176.014 176.000 0.159 0.000 0.976 89 Q CA 0.397 56.347 55.803 0.246 0.000 0.875 89 Q CB -0.031 28.801 28.738 0.156 0.000 0.927 89 Q HN 0.416 nan 8.270 nan 0.000 0.450 90 I N 1.904 122.563 120.570 0.148 0.000 2.452 90 I HA -0.072 4.098 4.170 0.001 0.000 0.287 90 I C 0.932 177.140 176.117 0.152 0.000 1.079 90 I CA 0.178 61.566 61.300 0.147 0.000 1.387 90 I CB 0.644 38.734 38.000 0.150 0.000 1.404 90 I HN 0.030 nan 8.210 nan 0.000 0.522 91 N N 4.732 123.538 118.700 0.175 0.000 2.333 91 N HA 0.205 4.946 4.740 0.001 0.000 0.178 91 N C 0.345 175.918 175.510 0.106 0.000 1.018 91 N CA 0.564 53.697 53.050 0.139 0.000 0.882 91 N CB 0.331 38.909 38.487 0.151 0.000 0.984 91 N HN 0.699 nan 8.380 nan 0.000 0.434 92 A N -0.425 122.510 122.820 0.192 0.000 2.601 92 A HA 0.623 4.943 4.320 0.001 0.000 0.291 92 A C -1.698 176.093 177.584 0.345 0.000 1.075 92 A CA -0.522 51.568 52.037 0.088 0.000 0.671 92 A CB 1.489 20.439 19.000 -0.082 0.000 1.277 92 A HN -0.093 nan 8.150 nan 0.000 0.417 93 V N 0.439 120.474 119.914 0.202 0.000 2.932 93 V HA 0.799 4.919 4.120 0.001 0.000 0.307 93 V C -0.954 175.383 176.094 0.406 0.000 1.147 93 V CA -0.622 61.894 62.300 0.359 0.000 0.951 93 V CB 1.921 33.846 31.823 0.170 0.000 1.031 93 V HN 1.086 nan 8.190 nan 0.000 0.426 94 R N 4.342 125.180 120.500 0.564 0.000 2.437 94 R HA 0.809 5.149 4.340 0.001 0.000 0.310 94 R C -1.926 174.526 176.300 0.255 0.000 0.955 94 R CA -0.422 55.987 56.100 0.515 0.000 0.851 94 R CB 1.967 32.674 30.300 0.678 0.000 1.161 94 R HN 0.620 nan 8.270 nan 0.000 0.446 95 V N 4.909 124.938 119.914 0.191 0.000 2.487 95 V HA 0.388 4.509 4.120 0.001 0.000 0.298 95 V C -0.541 175.615 176.094 0.103 0.000 1.028 95 V CA -0.840 61.531 62.300 0.119 0.000 0.860 95 V CB 1.772 33.644 31.823 0.083 0.000 0.991 95 V HN 0.705 nan 8.190 nan 0.000 0.427 96 K N 4.656 125.102 120.400 0.077 0.000 2.425 96 K HA 0.626 4.946 4.320 0.001 0.000 0.259 96 K C -1.395 175.225 176.600 0.033 0.000 0.978 96 K CA -0.745 55.577 56.287 0.058 0.000 0.883 96 K CB 2.167 34.688 32.500 0.036 0.000 1.110 96 K HN 0.417 nan 8.250 nan 0.000 0.436 97 L N 2.013 123.267 121.223 0.052 0.000 2.333 97 L HA 0.468 4.809 4.340 0.001 0.000 0.280 97 L C -1.112 175.809 176.870 0.085 0.000 1.004 97 L CA 0.074 54.958 54.840 0.074 0.000 0.820 97 L CB 1.741 43.847 42.059 0.079 0.000 1.247 97 L HN 0.511 nan 8.230 nan 0.000 0.416 98 S N 3.564 119.301 115.700 0.062 0.000 2.595 98 S HA 0.611 5.082 4.470 0.001 0.000 0.281 98 S C -1.132 173.481 174.600 0.022 0.000 1.117 98 S CA -0.994 57.235 58.200 0.049 0.000 0.873 98 S CB 1.976 65.088 63.200 -0.147 0.000 1.108 98 S HN 0.449 nan 8.310 nan 0.000 0.477 99 K N 2.483 122.885 120.400 0.003 0.000 2.367 99 K HA 0.334 4.654 4.320 0.001 0.000 0.263 99 K C -1.942 174.633 176.600 -0.042 0.000 1.000 99 K CA -2.205 53.985 56.287 -0.161 0.000 0.891 99 K CB 1.489 33.860 32.500 -0.215 0.000 1.117 99 K HN 0.299 nan 8.250 nan 0.000 0.443 100 P HA -0.085 nan 4.420 nan 0.000 0.227 100 P C -0.600 176.686 177.300 -0.024 0.000 1.161 100 P CA 0.713 63.822 63.100 0.016 0.000 0.788 100 P CB 0.402 32.097 31.700 -0.009 0.000 0.822 101 N N 0.436 119.083 118.700 -0.089 0.000 2.682 101 N HA 0.201 4.942 4.740 0.001 0.000 0.252 101 N C -0.887 174.562 175.510 -0.102 0.000 1.081 101 N CA -0.430 52.571 53.050 -0.082 0.000 0.844 101 N CB 2.178 40.614 38.487 -0.086 0.000 1.167 101 N HN -0.168 nan 8.380 nan 0.000 0.523 102 V N 1.175 121.049 119.914 -0.066 0.000 2.461 102 V HA 0.344 4.464 4.120 0.001 0.000 0.275 102 V C 0.968 177.035 176.094 -0.044 0.000 1.047 102 V CA -0.969 61.296 62.300 -0.060 0.000 0.955 102 V CB 0.812 32.615 31.823 -0.034 0.000 0.988 102 V HN 0.648 nan 8.190 nan 0.000 0.471 103 A N 5.928 128.722 122.820 -0.044 0.000 2.546 103 A HA 0.423 4.744 4.320 0.001 0.000 0.243 103 A C 1.005 178.580 177.584 -0.014 0.000 1.063 103 A CA -0.056 51.965 52.037 -0.026 0.000 0.757 103 A CB -0.231 18.758 19.000 -0.019 0.000 0.991 103 A HN 1.105 nan 8.150 nan 0.000 0.503 104 L N 0.613 121.830 121.223 -0.010 0.000 5.044 104 L HA -0.196 4.145 4.340 0.001 0.000 0.412 104 L C 0.069 176.935 176.870 -0.008 0.000 0.971 104 L CA 0.691 55.528 54.840 -0.006 0.000 1.411 104 L CB -2.471 39.587 42.059 -0.002 0.000 1.884 104 L HN 0.692 nan 8.230 nan 0.000 0.631 105 I N 0.830 121.393 120.570 -0.012 0.000 2.308 105 I HA 0.089 4.259 4.170 0.001 0.000 0.293 105 I C 1.688 177.797 176.117 -0.013 0.000 1.078 105 I CA 0.492 61.784 61.300 -0.013 0.000 1.292 105 I CB 0.825 38.814 38.000 -0.018 0.000 1.423 105 I HN 0.050 nan 8.210 nan 0.000 0.493 106 K N 2.695 123.088 120.400 -0.011 0.000 2.296 106 K HA 0.035 4.355 4.320 0.001 0.000 0.200 106 K C 0.772 177.366 176.600 -0.011 0.000 1.048 106 K CA 0.428 56.709 56.287 -0.010 0.000 0.966 106 K CB 0.044 32.540 32.500 -0.007 0.000 0.754 106 K HN 0.719 nan 8.250 nan 0.000 0.466 107 S N -0.110 115.582 115.700 -0.013 0.000 2.730 107 S HA 0.271 4.741 4.470 0.001 0.000 0.284 107 S C 0.110 174.700 174.600 -0.017 0.000 1.153 107 S CA -1.004 57.188 58.200 -0.014 0.000 0.995 107 S CB 1.471 64.662 63.200 -0.015 0.000 1.058 107 S HN -0.094 nan 8.310 nan 0.000 0.552 108 T N 1.895 116.439 114.554 -0.017 0.000 2.884 108 T HA 0.547 4.898 4.350 0.001 0.000 0.298 108 T C 0.190 174.874 174.700 -0.027 0.000 0.998 108 T CA -0.193 61.895 62.100 -0.019 0.000 1.124 108 T CB -0.573 68.286 68.868 -0.015 0.000 0.931 108 T HN 0.691 nan 8.240 nan 0.000 0.531 109 I N -0.985 119.567 120.570 -0.029 0.000 3.263 109 I HA 0.566 4.737 4.170 0.001 0.000 0.314 109 I C -0.400 175.694 176.117 -0.038 0.000 1.269 109 I CA -1.038 60.232 61.300 -0.049 0.000 0.942 109 I CB 1.962 39.926 38.000 -0.060 0.000 1.305 109 I HN 0.233 nan 8.210 nan 0.000 0.474 110 D N 0.111 120.464 120.400 -0.078 0.000 2.214 110 D HA 0.167 4.807 4.640 0.001 0.000 0.217 110 D C -0.622 175.747 176.300 0.114 0.000 0.973 110 D CA 2.266 56.265 54.000 -0.002 0.000 0.880 110 D CB 0.178 40.940 40.800 -0.064 0.000 1.031 110 D HN 0.653 nan 8.370 nan 0.000 0.468 111 Y N -2.285 118.003 120.300 -0.020 0.000 2.774 111 Y HA 0.504 5.055 4.550 0.001 0.000 0.346 111 Y C -2.078 173.812 175.900 -0.016 0.000 1.222 111 Y CA -1.337 56.748 58.100 -0.026 0.000 1.088 111 Y CB 0.666 39.113 38.460 -0.022 0.000 1.354 111 Y HN -0.266 nan 8.280 nan 0.000 0.455 112 L N 1.670 123.000 121.223 0.178 0.000 2.408 112 L HA 0.975 5.315 4.340 0.001 0.000 0.268 112 L C 0.034 177.030 176.870 0.211 0.000 0.986 112 L CA -0.535 54.369 54.840 0.107 0.000 0.820 112 L CB 2.034 44.114 42.059 0.036 0.000 1.303 112 L HN 1.175 nan 8.230 nan 0.000 0.411 113 G N 1.243 110.166 108.800 0.205 0.000 2.494 113 G HA2 0.574 4.535 3.960 0.001 0.000 0.308 113 G HA3 0.574 4.535 3.960 0.001 0.000 0.308 113 G C -1.487 173.497 174.900 0.139 0.000 1.263 113 G CA -0.134 45.072 45.100 0.177 0.000 0.840 113 G HN 0.538 nan 8.290 nan 0.000 0.479 114 V N -2.422 117.564 119.914 0.119 0.000 3.019 114 V HA 0.889 5.010 4.120 0.001 0.000 0.317 114 V C -1.445 174.710 176.094 0.103 0.000 1.094 114 V CA -0.861 61.497 62.300 0.098 0.000 1.000 114 V CB 2.199 34.067 31.823 0.076 0.000 1.060 114 V HN 0.740 nan 8.190 nan 0.000 0.443 115 D N 2.180 122.640 120.400 0.100 0.000 2.336 115 D HA 0.443 5.083 4.640 0.001 0.000 0.248 115 D C -0.696 175.676 176.300 0.120 0.000 1.326 115 D CA -0.266 53.801 54.000 0.112 0.000 0.973 115 D CB 1.198 42.066 40.800 0.113 0.000 1.255 115 D HN 0.950 nan 8.370 nan 0.000 0.558 116 I N -0.387 120.262 120.570 0.132 0.000 2.562 116 I HA 0.730 4.901 4.170 0.001 0.000 0.301 116 I C -1.349 174.906 176.117 0.231 0.000 1.003 116 I CA -1.052 60.335 61.300 0.144 0.000 1.127 116 I CB 2.114 40.167 38.000 0.088 0.000 1.304 116 I HN 0.114 nan 8.210 nan 0.000 0.446 117 F N 5.487 125.467 119.950 0.051 0.000 2.477 117 F HA 0.629 5.156 4.527 0.001 0.000 0.335 117 F C -0.865 174.952 175.800 0.027 0.000 1.130 117 F CA -0.614 57.416 58.000 0.050 0.000 0.948 117 F CB 1.159 40.162 39.000 0.005 0.000 1.154 117 F HN 0.461 nan 8.300 nan 0.000 0.439 118 R N 5.154 125.279 120.500 -0.626 0.000 2.561 118 R HA 0.365 4.706 4.340 0.001 0.000 0.297 118 R C -1.043 174.866 176.300 -0.651 0.000 0.969 118 R CA -0.797 54.999 56.100 -0.506 0.000 0.879 118 R CB 2.147 32.327 30.300 -0.200 0.000 1.178 118 R HN 0.758 nan 8.270 nan 0.000 0.445 119 Q N 1.273 120.775 119.800 -0.497 0.000 2.266 119 Q HA 0.318 4.658 4.340 0.001 0.000 0.261 119 Q C 1.106 177.015 176.000 -0.151 0.000 0.985 119 Q CA -0.476 55.130 55.803 -0.328 0.000 0.873 119 Q CB 2.737 31.331 28.738 -0.240 0.000 1.306 119 Q HN 0.453 nan 8.270 nan 0.000 0.447 120 R N 2.387 122.839 120.500 -0.079 0.000 2.105 120 R HA -0.173 4.167 4.340 0.001 0.000 0.239 120 R C 0.695 176.976 176.300 -0.031 0.000 1.135 120 R CA 1.220 57.302 56.100 -0.030 0.000 0.967 120 R CB -0.027 30.279 30.300 0.011 0.000 0.861 120 R HN 0.703 nan 8.270 nan 0.000 0.442 121 N N 0.000 118.679 118.700 -0.035 0.000 1.763 121 N HA 0.000 4.740 4.740 0.001 0.000 0.220 121 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 121 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667