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 2vvr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKKIAFGCDH VGFILKHEIV AHLVERGVEV IDKGTWSSER TDYPHYASQV DATA SEQUENCE ALAVAGGEVD GGILICGTGV GISIAANKFA GIRAVVCSEP YSAQLSRQNN DATA SEQUENCE DTNVLAFGSR VVGLELAKMI VDAWLGAQYE GGRHQQRVEA ITAIEQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.149 0.000 1.302 2 K N 0.542 120.937 120.400 -0.009 0.000 2.276 2 K HA 0.266 4.587 4.320 0.000 0.000 0.198 2 K C 0.288 176.901 176.600 0.021 0.000 1.052 2 K CA 0.615 56.904 56.287 0.003 0.000 0.984 2 K CB 1.021 33.519 32.500 -0.002 0.000 0.836 2 K HN 0.394 nan 8.250 nan 0.000 0.490 3 K N 1.454 121.872 120.400 0.030 0.000 2.358 3 K HA 0.354 4.674 4.320 0.000 0.000 0.260 3 K C -0.924 175.719 176.600 0.071 0.000 0.956 3 K CA -0.448 55.866 56.287 0.045 0.000 0.834 3 K CB 1.555 34.077 32.500 0.036 0.000 1.102 3 K HN -0.153 nan 8.250 nan 0.000 0.431 4 I N 2.580 123.207 120.570 0.094 0.000 2.436 4 I HA 0.297 4.467 4.170 0.000 0.000 0.289 4 I C 0.093 176.285 176.117 0.126 0.000 1.010 4 I CA -0.957 60.423 61.300 0.134 0.000 1.098 4 I CB 1.478 39.590 38.000 0.187 0.000 1.266 4 I HN 0.623 nan 8.210 nan 0.000 0.434 5 A N 6.714 129.596 122.820 0.104 0.000 2.362 5 A HA 0.477 4.797 4.320 0.000 0.000 0.276 5 A C -0.879 176.768 177.584 0.105 0.000 1.153 5 A CA -0.100 51.990 52.037 0.089 0.000 0.813 5 A CB 0.056 19.072 19.000 0.026 0.000 1.081 5 A HN 0.532 nan 8.150 nan 0.000 0.507 6 F N 2.580 122.521 119.950 -0.015 0.000 2.469 6 F HA 0.679 5.206 4.527 0.000 0.000 0.332 6 F C 0.414 176.166 175.800 -0.081 0.000 1.103 6 F CA 0.040 58.010 58.000 -0.051 0.000 0.979 6 F CB 1.749 40.726 39.000 -0.037 0.000 1.137 6 F HN 0.702 nan 8.300 nan 0.000 0.463 7 G N 2.971 111.192 108.800 -0.966 0.000 2.659 7 G HA2 0.632 4.593 3.960 0.000 0.000 0.296 7 G HA3 0.632 4.593 3.960 0.000 0.000 0.296 7 G C -1.852 172.497 174.900 -0.918 0.000 1.369 7 G CA -0.556 44.132 45.100 -0.687 0.000 0.937 7 G HN 1.216 nan 8.290 nan 0.000 0.485 8 C N 0.570 119.504 119.300 -0.609 0.000 3.321 8 C HA 0.893 5.354 4.460 0.000 0.000 0.329 8 C C -0.635 174.053 174.990 -0.504 0.000 1.394 8 C CA -0.780 57.962 59.018 -0.459 0.000 1.291 8 C CB 1.461 29.044 27.740 -0.262 0.000 1.606 8 C HN 0.966 nan 8.230 nan 0.000 0.463 9 D N -0.222 120.020 120.400 -0.263 0.000 2.539 9 D HA 0.269 4.909 4.640 0.000 0.000 0.280 9 D C 1.313 177.559 176.300 -0.090 0.000 1.208 9 D CA 0.114 54.015 54.000 -0.165 0.000 1.088 9 D CB -0.062 40.769 40.800 0.051 0.000 1.149 9 D HN 0.874 nan 8.370 nan 0.000 0.596 10 H N -1.242 117.805 119.070 -0.039 0.000 2.457 10 H HA -0.014 4.542 4.556 0.000 0.000 0.294 10 H C 1.609 176.996 175.328 0.099 0.000 1.064 10 H CA 1.064 57.117 56.048 0.008 0.000 1.330 10 H CB -0.698 29.057 29.762 -0.012 0.000 1.395 10 H HN 0.165 nan 8.280 nan 0.000 0.541 11 V N 1.248 120.910 119.914 -0.420 0.000 2.379 11 V HA -0.022 4.098 4.120 0.000 0.000 0.243 11 V C 3.046 179.093 176.094 -0.077 0.000 1.035 11 V CA 1.412 63.581 62.300 -0.217 0.000 1.035 11 V CB -0.991 30.652 31.823 -0.299 0.000 0.673 11 V HN 0.603 nan 8.190 nan 0.000 0.457 12 G N -0.605 108.131 108.800 -0.107 0.000 2.462 12 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 12 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 12 G C 1.557 176.477 174.900 0.034 0.000 1.121 12 G CA 0.860 45.919 45.100 -0.068 0.000 0.758 12 G HN 0.510 nan 8.290 nan 0.000 0.559 13 F N 2.164 122.078 119.950 -0.060 0.000 2.250 13 F HA -0.130 4.397 4.527 0.000 0.000 0.301 13 F C 2.409 178.227 175.800 0.030 0.000 1.077 13 F CA 1.398 59.397 58.000 -0.002 0.000 1.348 13 F CB -0.052 38.944 39.000 -0.007 0.000 1.040 13 F HN 0.271 nan 8.300 nan 0.000 0.509 14 I N -1.478 119.062 120.570 -0.050 0.000 2.567 14 I HA -0.203 3.967 4.170 0.000 0.000 0.257 14 I C 1.463 177.490 176.117 -0.150 0.000 1.184 14 I CA 1.562 62.791 61.300 -0.120 0.000 1.451 14 I CB -0.545 37.450 38.000 -0.008 0.000 1.089 14 I HN 0.172 nan 8.210 nan 0.000 0.441 15 L N 0.418 121.586 121.223 -0.093 0.000 2.640 15 L HA 0.159 4.499 4.340 0.000 0.000 0.230 15 L C 2.360 179.193 176.870 -0.062 0.000 1.123 15 L CA 0.101 54.922 54.840 -0.031 0.000 0.900 15 L CB -0.236 41.878 42.059 0.092 0.000 1.146 15 L HN 0.259 nan 8.230 nan 0.000 0.484 16 K N 0.521 120.823 120.400 -0.165 0.000 1.991 16 K HA -0.304 4.016 4.320 0.000 0.000 0.212 16 K C 2.125 178.556 176.600 -0.281 0.000 1.049 16 K CA 2.153 58.314 56.287 -0.210 0.000 0.932 16 K CB -0.140 32.243 32.500 -0.194 0.000 0.717 16 K HN 0.255 nan 8.250 nan 0.000 0.441 17 H N 0.447 119.323 119.070 -0.324 0.000 2.319 17 H HA -0.072 4.484 4.556 0.000 0.000 0.299 17 H C 1.774 177.015 175.328 -0.146 0.000 1.092 17 H CA 2.171 58.091 56.048 -0.213 0.000 1.302 17 H CB 0.184 29.839 29.762 -0.178 0.000 1.373 17 H HN 0.314 nan 8.280 nan 0.000 0.497 18 E N 0.070 120.192 120.200 -0.129 0.000 2.152 18 E HA -0.092 4.259 4.350 0.000 0.000 0.192 18 E C 2.370 178.913 176.600 -0.095 0.000 0.983 18 E CA 0.470 56.799 56.400 -0.117 0.000 0.818 18 E CB 0.133 29.815 29.700 -0.030 0.000 0.758 18 E HN 0.533 nan 8.360 nan 0.000 0.467 19 I N 0.812 121.334 120.570 -0.080 0.000 2.202 19 I HA -0.177 3.993 4.170 0.000 0.000 0.242 19 I C 2.484 178.557 176.117 -0.074 0.000 1.091 19 I CA 0.718 62.018 61.300 0.000 0.000 1.368 19 I CB -1.046 37.039 38.000 0.142 0.000 1.058 19 I HN -0.077 nan 8.210 nan 0.000 0.410 20 V N 1.501 121.245 119.914 -0.284 0.000 2.343 20 V HA -0.262 3.858 4.120 0.000 0.000 0.247 20 V C 2.858 178.835 176.094 -0.195 0.000 1.051 20 V CA 1.808 63.922 62.300 -0.310 0.000 1.036 20 V CB -1.185 30.374 31.823 -0.440 0.000 0.654 20 V HN 0.446 nan 8.190 nan 0.000 0.451 21 A N -0.424 122.248 122.820 -0.245 0.000 1.908 21 A HA -0.328 3.992 4.320 0.000 0.000 0.218 21 A C 2.115 179.655 177.584 -0.073 0.000 1.181 21 A CA 2.460 54.380 52.037 -0.195 0.000 0.627 21 A CB -0.879 17.950 19.000 -0.285 0.000 0.818 21 A HN 0.757 nan 8.150 nan 0.000 0.445 22 H N -0.192 118.812 119.070 -0.110 0.000 2.353 22 H HA -0.012 4.544 4.556 0.000 0.000 0.300 22 H C 1.743 177.052 175.328 -0.031 0.000 1.090 22 H CA 1.919 57.933 56.048 -0.056 0.000 1.327 22 H CB -0.278 29.461 29.762 -0.039 0.000 1.383 22 H HN 0.371 nan 8.280 nan 0.000 0.508 23 L N -0.688 120.514 121.223 -0.036 0.000 2.042 23 L HA -0.181 4.160 4.340 0.000 0.000 0.210 23 L C 2.532 179.346 176.870 -0.094 0.000 1.076 23 L CA 1.135 55.941 54.840 -0.058 0.000 0.749 23 L CB -0.425 41.650 42.059 0.026 0.000 0.893 23 L HN 0.211 nan 8.230 nan 0.000 0.432 24 V N -0.322 119.541 119.914 -0.085 0.000 2.343 24 V HA -0.265 3.856 4.120 0.000 0.000 0.247 24 V C 2.358 178.399 176.094 -0.088 0.000 1.051 24 V CA 1.731 63.988 62.300 -0.072 0.000 1.036 24 V CB -0.499 31.285 31.823 -0.064 0.000 0.654 24 V HN 0.457 nan 8.190 nan 0.000 0.451 25 E N -0.091 120.038 120.200 -0.118 0.000 2.160 25 E HA -0.202 4.149 4.350 0.000 0.000 0.195 25 E C 2.015 178.527 176.600 -0.146 0.000 0.991 25 E CA 0.798 57.124 56.400 -0.123 0.000 0.810 25 E CB -0.106 29.515 29.700 -0.132 0.000 0.742 25 E HN 0.398 nan 8.360 nan 0.000 0.466 26 R N -0.351 120.025 120.500 -0.206 0.000 2.335 26 R HA 0.062 4.403 4.340 0.000 0.000 0.223 26 R C 0.935 177.183 176.300 -0.087 0.000 0.940 26 R CA 0.652 56.653 56.100 -0.165 0.000 1.086 26 R CB 0.313 30.482 30.300 -0.218 0.000 1.073 26 R HN 0.299 nan 8.270 nan 0.000 0.504 27 G N 0.766 109.524 108.800 -0.069 0.000 2.147 27 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 27 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 27 G C 0.079 174.964 174.900 -0.025 0.000 1.005 27 G CA 0.251 45.327 45.100 -0.040 0.000 0.713 27 G HN 0.163 nan 8.290 nan 0.000 0.515 28 V N 0.416 120.316 119.914 -0.024 0.000 2.481 28 V HA 0.460 4.580 4.120 0.000 0.000 0.286 28 V C 0.689 176.787 176.094 0.007 0.000 1.042 28 V CA -0.543 61.759 62.300 0.003 0.000 0.928 28 V CB 1.882 33.721 31.823 0.027 0.000 0.986 28 V HN 0.425 nan 8.190 nan 0.000 0.462 29 E N 3.711 123.923 120.200 0.019 0.000 2.152 29 E HA 0.358 4.708 4.350 0.000 0.000 0.285 29 E C -1.209 175.417 176.600 0.043 0.000 1.043 29 E CA -0.427 55.987 56.400 0.024 0.000 0.839 29 E CB 1.360 31.074 29.700 0.024 0.000 1.069 29 E HN 0.505 nan 8.360 nan 0.000 0.399 30 V N 6.614 126.552 119.914 0.041 0.000 2.383 30 V HA 0.173 4.293 4.120 0.000 0.000 0.275 30 V C 0.140 176.283 176.094 0.083 0.000 1.036 30 V CA -0.705 61.634 62.300 0.064 0.000 0.889 30 V CB 1.060 32.899 31.823 0.027 0.000 0.985 30 V HN 0.643 nan 8.190 nan 0.000 0.459 31 I N 4.025 124.658 120.570 0.105 0.000 2.291 31 I HA 0.251 4.422 4.170 0.000 0.000 0.292 31 I C 0.230 176.446 176.117 0.164 0.000 1.064 31 I CA -0.301 61.070 61.300 0.117 0.000 1.269 31 I CB 0.722 38.778 38.000 0.094 0.000 1.418 31 I HN 0.558 nan 8.210 nan 0.000 0.485 32 D N 7.098 127.616 120.400 0.197 0.000 2.336 32 D HA 0.107 4.748 4.640 0.000 0.000 0.249 32 D C 0.756 177.227 176.300 0.286 0.000 1.213 32 D CA -0.060 54.096 54.000 0.260 0.000 0.870 32 D CB 1.050 42.025 40.800 0.293 0.000 1.076 32 D HN 0.217 nan 8.370 nan 0.000 0.483 33 K N 2.393 122.908 120.400 0.191 0.000 2.404 33 K HA 0.296 4.616 4.320 0.000 0.000 0.194 33 K C 1.050 177.637 176.600 -0.022 0.000 1.023 33 K CA 0.028 56.410 56.287 0.158 0.000 1.094 33 K CB 0.094 32.635 32.500 0.067 0.000 0.841 33 K HN 0.708 nan 8.250 nan 0.000 0.523 34 G N 0.873 109.399 108.800 -0.456 0.000 2.728 34 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 34 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 34 G C -0.103 174.277 174.900 -0.866 0.000 1.342 34 G CA -0.231 43.992 45.100 -1.462 0.000 0.866 34 G HN 0.143 nan 8.290 nan 0.000 0.534 35 T N -1.004 112.880 114.554 -1.118 0.000 2.732 35 T HA 0.519 4.869 4.350 0.000 0.000 0.287 35 T C 0.780 175.021 174.700 -0.765 0.000 0.993 35 T CA 0.715 62.208 62.100 -1.013 0.000 0.966 35 T CB 0.333 68.805 68.868 -0.660 0.000 1.047 35 T HN 0.585 nan 8.240 nan 0.000 0.527 36 W N 1.032 122.272 121.300 -0.101 0.000 2.714 36 W HA 0.343 5.004 4.660 0.000 0.000 0.353 36 W C 0.596 176.848 176.519 -0.445 0.000 0.999 36 W CA -0.382 56.913 57.345 -0.083 0.000 1.629 36 W CB -0.547 28.919 29.460 0.010 0.000 1.106 36 W HN 0.796 nan 8.180 nan 0.000 0.545 37 S N -1.005 114.235 115.700 -0.768 0.000 2.703 37 S HA 0.215 4.686 4.470 0.000 0.000 0.273 37 S C 0.454 174.433 174.600 -1.036 0.000 1.178 37 S CA -0.079 57.512 58.200 -1.016 0.000 0.838 37 S CB 1.199 64.215 63.200 -0.307 0.000 1.178 37 S HN -0.069 nan 8.310 nan 0.000 0.494 38 S N -0.758 114.643 115.700 -0.497 0.000 2.634 38 S HA 0.243 4.713 4.470 0.000 0.000 0.221 38 S C 0.056 174.634 174.600 -0.036 0.000 0.952 38 S CA -0.428 57.709 58.200 -0.105 0.000 0.930 38 S CB -0.704 62.556 63.200 0.100 0.000 0.780 38 S HN 0.668 nan 8.310 nan 0.000 0.498 39 E N 2.145 122.283 120.200 -0.103 0.000 2.384 39 E HA 0.157 4.507 4.350 0.000 0.000 0.266 39 E C -0.176 176.317 176.600 -0.179 0.000 1.012 39 E CA -0.252 56.087 56.400 -0.101 0.000 0.901 39 E CB 0.564 30.221 29.700 -0.072 0.000 0.967 39 E HN 0.387 nan 8.360 nan 0.000 0.435 40 R N 1.588 121.884 120.500 -0.340 0.000 2.585 40 R HA 0.077 4.417 4.340 0.000 0.000 0.275 40 R C 0.250 176.349 176.300 -0.335 0.000 1.018 40 R CA 0.626 56.270 56.100 -0.760 0.000 1.072 40 R CB 0.554 30.527 30.300 -0.545 0.000 0.953 40 R HN 0.368 nan 8.270 nan 0.000 0.419 41 T N 0.945 115.389 114.554 -0.183 0.000 2.853 41 T HA 0.171 4.521 4.350 0.000 0.000 0.311 41 T C -1.640 173.210 174.700 0.251 0.000 1.307 41 T CA -0.961 61.209 62.100 0.116 0.000 1.019 41 T CB 1.398 70.401 68.868 0.225 0.000 1.264 41 T HN 0.406 nan 8.240 nan 0.000 0.497 42 D N 2.169 122.686 120.400 0.196 0.000 2.249 42 D HA 0.273 4.914 4.640 0.000 0.000 0.246 42 D C 0.842 177.251 176.300 0.181 0.000 1.114 42 D CA -0.219 53.846 54.000 0.108 0.000 0.854 42 D CB 0.865 41.637 40.800 -0.047 0.000 1.132 42 D HN 0.644 nan 8.370 nan 0.000 0.461 43 Y N 2.451 122.878 120.300 0.211 0.000 2.333 43 Y HA 0.057 4.607 4.550 0.000 0.000 0.290 43 Y C -1.181 174.810 175.900 0.152 0.000 1.144 43 Y CA 0.453 58.675 58.100 0.204 0.000 1.228 43 Y CB -1.813 36.689 38.460 0.070 0.000 0.985 43 Y HN 0.297 nan 8.280 nan 0.000 0.542 44 P HA -0.192 nan 4.420 nan 0.000 0.216 44 P C 1.113 178.406 177.300 -0.012 0.000 1.150 44 P CA 2.355 65.405 63.100 -0.084 0.000 0.837 44 P CB -0.185 31.389 31.700 -0.209 0.000 0.786 45 H N -1.074 117.891 119.070 -0.175 0.000 2.319 45 H HA -0.191 4.365 4.556 0.000 0.000 0.299 45 H C 1.608 176.703 175.328 -0.389 0.000 1.092 45 H CA 1.875 57.731 56.048 -0.320 0.000 1.302 45 H CB -0.901 28.551 29.762 -0.516 0.000 1.373 45 H HN 0.136 nan 8.280 nan 0.000 0.497 46 Y N -0.353 119.877 120.300 -0.116 0.000 2.337 46 Y HA 0.050 4.600 4.550 0.000 0.000 0.293 46 Y C 2.791 178.555 175.900 -0.226 0.000 1.123 46 Y CA 0.601 58.574 58.100 -0.213 0.000 1.201 46 Y CB -0.549 37.830 38.460 -0.136 0.000 1.011 46 Y HN 0.380 nan 8.280 nan 0.000 0.545 47 A N 0.037 122.848 122.820 -0.015 0.000 1.892 47 A HA -0.243 4.077 4.320 0.000 0.000 0.218 47 A C 2.386 179.817 177.584 -0.256 0.000 1.188 47 A CA 2.375 54.364 52.037 -0.079 0.000 0.631 47 A CB -1.107 17.934 19.000 0.069 0.000 0.822 47 A HN 0.418 nan 8.150 nan 0.000 0.447 48 S N -0.293 115.255 115.700 -0.255 0.000 2.356 48 S HA -0.186 4.284 4.470 0.000 0.000 0.223 48 S C 2.110 176.423 174.600 -0.479 0.000 1.032 48 S CA 1.340 59.272 58.200 -0.447 0.000 1.005 48 S CB -0.393 62.766 63.200 -0.068 0.000 0.867 48 S HN 0.600 nan 8.310 nan 0.000 0.449 49 Q N 0.698 120.257 119.800 -0.403 0.000 2.112 49 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 49 Q C 2.449 178.311 176.000 -0.231 0.000 0.987 49 Q CA 1.222 56.844 55.803 -0.303 0.000 0.858 49 Q CB -0.837 27.719 28.738 -0.303 0.000 0.905 49 Q HN 0.447 nan 8.270 nan 0.000 0.420 50 V N 0.766 120.535 119.914 -0.241 0.000 2.323 50 V HA -0.172 3.949 4.120 0.000 0.000 0.244 50 V C 2.365 178.319 176.094 -0.232 0.000 1.041 50 V CA 1.521 63.707 62.300 -0.191 0.000 1.025 50 V CB -0.980 30.731 31.823 -0.186 0.000 0.656 50 V HN 0.324 nan 8.190 nan 0.000 0.451 51 A N -0.105 122.481 122.820 -0.389 0.000 1.877 51 A HA -0.162 4.159 4.320 0.000 0.000 0.216 51 A C 2.209 179.558 177.584 -0.391 0.000 1.186 51 A CA 1.779 53.531 52.037 -0.474 0.000 0.620 51 A CB -0.588 17.828 19.000 -0.973 0.000 0.822 51 A HN 0.483 nan 8.150 nan 0.000 0.443 52 L N -0.773 120.188 121.223 -0.437 0.000 2.042 52 L HA -0.227 4.113 4.340 0.000 0.000 0.210 52 L C 3.111 179.915 176.870 -0.110 0.000 1.076 52 L CA 1.101 55.816 54.840 -0.208 0.000 0.749 52 L CB -0.569 41.398 42.059 -0.153 0.000 0.893 52 L HN 0.457 nan 8.230 nan 0.000 0.432 53 A N -0.412 122.341 122.820 -0.112 0.000 1.902 53 A HA -0.147 4.173 4.320 0.000 0.000 0.217 53 A C 2.320 179.881 177.584 -0.037 0.000 1.181 53 A CA 1.875 53.880 52.037 -0.054 0.000 0.623 53 A CB -0.773 18.203 19.000 -0.041 0.000 0.818 53 A HN 0.197 nan 8.150 nan 0.000 0.443 54 V N -0.278 119.605 119.914 -0.052 0.000 2.307 54 V HA -0.184 3.936 4.120 0.000 0.000 0.245 54 V C 3.053 179.138 176.094 -0.014 0.000 1.045 54 V CA 1.833 64.120 62.300 -0.021 0.000 1.024 54 V CB -1.240 30.573 31.823 -0.016 0.000 0.651 54 V HN 0.598 nan 8.190 nan 0.000 0.449 55 A N 0.485 123.290 122.820 -0.025 0.000 1.972 55 A HA -0.081 4.240 4.320 0.000 0.000 0.219 55 A C 2.173 179.762 177.584 0.009 0.000 1.169 55 A CA 1.825 53.864 52.037 0.003 0.000 0.635 55 A CB -0.892 18.123 19.000 0.026 0.000 0.810 55 A HN 0.580 nan 8.150 nan 0.000 0.446 56 G N -2.034 106.766 108.800 0.000 0.000 3.088 56 G HA2 0.374 4.335 3.960 0.000 0.000 0.212 56 G HA3 0.374 4.335 3.960 0.000 0.000 0.212 56 G C 1.111 176.015 174.900 0.007 0.000 1.173 56 G CA 0.467 45.571 45.100 0.006 0.000 0.779 56 G HN 1.568 nan 8.290 nan 0.000 0.540 57 G N 0.407 109.210 108.800 0.005 0.000 2.179 57 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 57 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 57 G C 0.845 175.751 174.900 0.009 0.000 1.010 57 G CA 0.743 45.847 45.100 0.007 0.000 0.736 57 G HN 0.562 nan 8.290 nan 0.000 0.513 58 E N -1.052 119.153 120.200 0.008 0.000 2.208 58 E HA 0.233 4.583 4.350 0.000 0.000 0.193 58 E C 1.407 178.018 176.600 0.018 0.000 0.988 58 E CA 1.162 57.570 56.400 0.013 0.000 0.828 58 E CB 0.196 29.903 29.700 0.011 0.000 0.763 58 E HN 1.022 nan 8.360 nan 0.000 0.478 59 V N -2.723 117.202 119.914 0.019 0.000 3.160 59 V HA 0.243 4.363 4.120 0.000 0.000 0.310 59 V C -0.064 176.046 176.094 0.027 0.000 1.181 59 V CA -0.928 61.389 62.300 0.029 0.000 1.047 59 V CB 2.049 33.897 31.823 0.042 0.000 1.068 59 V HN -0.241 nan 8.190 nan 0.000 0.441 60 D N 1.080 121.499 120.400 0.031 0.000 2.194 60 D HA 0.332 4.972 4.640 0.000 0.000 0.204 60 D C 0.775 177.100 176.300 0.041 0.000 0.964 60 D CA 2.021 56.032 54.000 0.018 0.000 0.846 60 D CB 0.661 41.460 40.800 -0.001 0.000 0.962 60 D HN 1.075 nan 8.370 nan 0.000 0.490 61 G N -1.351 107.509 108.800 0.099 0.000 2.548 61 G HA2 0.506 4.466 3.960 0.000 0.000 0.301 61 G HA3 0.506 4.466 3.960 0.000 0.000 0.301 61 G C -1.199 173.822 174.900 0.202 0.000 1.349 61 G CA -0.244 44.977 45.100 0.202 0.000 0.792 61 G HN 0.202 nan 8.290 nan 0.000 0.481 62 G N -1.034 107.892 108.800 0.209 0.000 2.571 62 G HA2 0.662 4.622 3.960 0.000 0.000 0.304 62 G HA3 0.662 4.622 3.960 0.000 0.000 0.304 62 G C -1.314 173.540 174.900 -0.076 0.000 1.314 62 G CA -0.629 44.498 45.100 0.045 0.000 0.975 62 G HN 0.629 nan 8.290 nan 0.000 0.485 63 I N 1.127 121.621 120.570 -0.127 0.000 2.466 63 I HA 0.419 4.589 4.170 0.000 0.000 0.289 63 I C -0.837 174.984 176.117 -0.492 0.000 1.026 63 I CA -0.581 60.561 61.300 -0.262 0.000 1.078 63 I CB 2.170 40.154 38.000 -0.026 0.000 1.249 63 I HN 0.106 nan 8.210 nan 0.000 0.429 64 L N 7.145 128.021 121.223 -0.578 0.000 2.386 64 L HA 0.651 4.992 4.340 0.000 0.000 0.271 64 L C -0.873 175.556 176.870 -0.736 0.000 0.993 64 L CA -0.604 53.853 54.840 -0.638 0.000 0.819 64 L CB 2.507 44.314 42.059 -0.419 0.000 1.294 64 L HN 0.426 nan 8.230 nan 0.000 0.414 65 I N 2.313 122.482 120.570 -0.669 0.000 2.499 65 I HA 0.523 4.693 4.170 0.000 0.000 0.288 65 I C -0.133 175.775 176.117 -0.348 0.000 1.048 65 I CA -0.549 60.420 61.300 -0.552 0.000 1.062 65 I CB 1.772 39.520 38.000 -0.419 0.000 1.238 65 I HN 0.760 nan 8.210 nan 0.000 0.426 66 C N 1.924 121.049 119.300 -0.293 0.000 3.327 66 C HA 0.751 5.211 4.460 0.000 0.000 0.366 66 C C 1.858 176.738 174.990 -0.183 0.000 2.438 66 C CA 0.232 59.111 59.018 -0.232 0.000 1.438 66 C CB 0.795 28.371 27.740 -0.275 0.000 2.876 66 C HN 0.875 nan 8.230 nan 0.000 0.483 67 G N 0.349 109.046 108.800 -0.173 0.000 2.446 67 G HA2 -0.023 3.937 3.960 0.000 0.000 0.217 67 G HA3 -0.023 3.937 3.960 0.000 0.000 0.217 67 G C 1.373 176.217 174.900 -0.093 0.000 1.168 67 G CA 2.450 47.479 45.100 -0.119 0.000 0.771 67 G HN 1.351 nan 8.290 nan 0.000 0.551 68 T N -4.478 110.003 114.554 -0.121 0.000 2.959 68 T HA 0.422 4.772 4.350 0.000 0.000 0.254 68 T C 1.915 176.550 174.700 -0.108 0.000 1.003 68 T CA 0.907 62.953 62.100 -0.091 0.000 0.950 68 T CB 0.558 69.374 68.868 -0.087 0.000 1.090 68 T HN 1.479 nan 8.240 nan 0.000 0.503 69 G N 0.754 109.446 108.800 -0.180 0.000 2.199 69 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 69 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 69 G C 0.916 175.696 174.900 -0.201 0.000 0.982 69 G CA 0.425 45.397 45.100 -0.214 0.000 0.632 69 G HN 0.561 nan 8.290 nan 0.000 0.529 70 V N 1.168 120.972 119.914 -0.183 0.000 2.273 70 V HA 0.147 4.267 4.120 0.000 0.000 0.242 70 V C 3.103 179.090 176.094 -0.177 0.000 1.035 70 V CA 2.911 65.125 62.300 -0.143 0.000 1.013 70 V CB -1.183 30.577 31.823 -0.104 0.000 0.652 70 V HN 0.653 nan 8.190 nan 0.000 0.452 71 G N -0.368 108.254 108.800 -0.298 0.000 2.440 71 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 71 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 71 G C 1.679 176.408 174.900 -0.285 0.000 1.154 71 G CA 1.124 46.001 45.100 -0.372 0.000 0.767 71 G HN 0.453 nan 8.290 nan 0.000 0.552 72 I N 1.416 121.728 120.570 -0.430 0.000 2.286 72 I HA -0.200 3.970 4.170 0.000 0.000 0.248 72 I C 3.084 179.174 176.117 -0.045 0.000 1.115 72 I CA 1.744 62.981 61.300 -0.105 0.000 1.392 72 I CB -0.002 37.902 38.000 -0.161 0.000 1.065 72 I HN 0.364 nan 8.210 nan 0.000 0.418 73 S N 0.556 116.193 115.700 -0.105 0.000 2.406 73 S HA -0.082 4.388 4.470 0.000 0.000 0.228 73 S C 1.955 176.549 174.600 -0.010 0.000 1.020 73 S CA 0.650 58.806 58.200 -0.072 0.000 0.965 73 S CB -0.674 62.465 63.200 -0.101 0.000 0.798 73 S HN 0.465 nan 8.310 nan 0.000 0.488 74 I N 2.447 123.017 120.570 0.000 0.000 2.142 74 I HA -0.163 4.007 4.170 0.000 0.000 0.240 74 I C 3.151 179.318 176.117 0.085 0.000 1.078 74 I CA 1.161 62.483 61.300 0.036 0.000 1.343 74 I CB -0.835 37.185 38.000 0.034 0.000 1.046 74 I HN 0.425 nan 8.210 nan 0.000 0.405 75 A N 0.998 123.902 122.820 0.140 0.000 1.873 75 A HA -0.294 4.027 4.320 0.000 0.000 0.218 75 A C 2.557 180.300 177.584 0.264 0.000 1.193 75 A CA 2.450 54.606 52.037 0.197 0.000 0.629 75 A CB -1.116 18.040 19.000 0.261 0.000 0.826 75 A HN 0.466 nan 8.150 nan 0.000 0.447 76 A N -0.157 122.774 122.820 0.184 0.000 1.908 76 A HA -0.250 4.070 4.320 0.000 0.000 0.218 76 A C 1.874 179.590 177.584 0.220 0.000 1.181 76 A CA 1.956 54.092 52.037 0.164 0.000 0.627 76 A CB -0.925 18.074 19.000 -0.002 0.000 0.818 76 A HN 0.726 nan 8.150 nan 0.000 0.445 77 N N -0.626 118.151 118.700 0.128 0.000 2.453 77 N HA -0.080 4.660 4.740 0.000 0.000 0.183 77 N C 1.301 176.868 175.510 0.094 0.000 1.041 77 N CA 0.681 53.787 53.050 0.094 0.000 0.900 77 N CB 0.040 38.555 38.487 0.046 0.000 0.961 77 N HN 0.224 nan 8.380 nan 0.000 0.443 78 K N 0.227 120.683 120.400 0.093 0.000 2.362 78 K HA -0.005 4.315 4.320 0.000 0.000 0.200 78 K C -0.248 176.277 176.600 -0.126 0.000 1.046 78 K CA 0.455 56.722 56.287 -0.034 0.000 0.952 78 K CB -0.252 32.182 32.500 -0.109 0.000 0.753 78 K HN 0.145 nan 8.250 nan 0.000 0.466 79 F N 1.239 121.183 119.950 -0.010 0.000 2.412 79 F HA 0.228 4.755 4.527 0.000 0.000 0.348 79 F C 0.964 176.759 175.800 -0.009 0.000 1.102 79 F CA -1.055 56.938 58.000 -0.011 0.000 1.196 79 F CB 0.423 39.414 39.000 -0.016 0.000 1.144 79 F HN -0.130 nan 8.300 nan 0.000 0.541 80 A N 2.378 125.278 122.820 0.134 0.000 2.520 80 A HA 0.419 4.740 4.320 0.000 0.000 0.245 80 A C 1.256 178.898 177.584 0.095 0.000 1.072 80 A CA 0.545 52.632 52.037 0.084 0.000 0.761 80 A CB -0.763 18.268 19.000 0.052 0.000 1.004 80 A HN 1.553 nan 8.150 nan 0.000 0.499 81 G N 1.232 110.068 108.800 0.060 0.000 2.199 81 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 81 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 81 G C 0.079 175.003 174.900 0.039 0.000 0.982 81 G CA 0.253 45.378 45.100 0.042 0.000 0.632 81 G HN 0.738 nan 8.290 nan 0.000 0.529 82 I N 1.001 121.608 120.570 0.062 0.000 2.353 82 I HA 0.487 4.657 4.170 0.000 0.000 0.293 82 I C 0.599 176.741 176.117 0.041 0.000 0.992 82 I CA -0.604 60.727 61.300 0.052 0.000 1.268 82 I CB 1.315 39.358 38.000 0.072 0.000 1.387 82 I HN 0.085 nan 8.210 nan 0.000 0.478 83 R N 4.647 125.165 120.500 0.031 0.000 2.358 83 R HA 0.678 5.018 4.340 0.000 0.000 0.309 83 R C -0.651 175.675 176.300 0.042 0.000 1.026 83 R CA -0.488 55.628 56.100 0.026 0.000 0.909 83 R CB 1.874 32.176 30.300 0.003 0.000 1.153 83 R HN 0.743 nan 8.270 nan 0.000 0.515 84 A N 2.580 125.413 122.820 0.021 0.000 2.318 84 A HA 0.460 4.780 4.320 0.000 0.000 0.324 84 A C -0.647 176.924 177.584 -0.022 0.000 1.170 84 A CA -0.661 51.370 52.037 -0.010 0.000 0.810 84 A CB 1.620 20.598 19.000 -0.036 0.000 1.198 84 A HN 0.463 nan 8.150 nan 0.000 0.484 85 V N 4.073 123.959 119.914 -0.047 0.000 2.427 85 V HA 0.617 4.738 4.120 0.000 0.000 0.286 85 V C -0.494 175.542 176.094 -0.096 0.000 1.034 85 V CA -0.394 61.877 62.300 -0.049 0.000 0.893 85 V CB 1.387 33.203 31.823 -0.011 0.000 0.982 85 V HN 0.948 nan 8.190 nan 0.000 0.452 86 V N 8.010 127.887 119.914 -0.062 0.000 2.435 86 V HA 0.858 4.978 4.120 0.000 0.000 0.290 86 V C -0.126 175.957 176.094 -0.018 0.000 1.030 86 V CA 0.215 62.482 62.300 -0.056 0.000 0.881 86 V CB 1.082 32.865 31.823 -0.066 0.000 0.983 86 V HN 1.411 nan 8.190 nan 0.000 0.445 87 C N 3.221 122.527 119.300 0.009 0.000 3.320 87 C HA 0.783 5.243 4.460 0.000 0.000 0.335 87 C C 0.478 175.484 174.990 0.028 0.000 1.430 87 C CA 0.088 59.117 59.018 0.018 0.000 1.271 87 C CB 1.127 28.876 27.740 0.015 0.000 1.609 87 C HN 1.055 nan 8.230 nan 0.000 0.457 88 S N -0.941 114.765 115.700 0.010 0.000 2.846 88 S HA 0.543 5.014 4.470 0.000 0.000 0.249 88 S C -0.465 174.121 174.600 -0.024 0.000 1.028 88 S CA 0.021 58.215 58.200 -0.011 0.000 1.043 88 S CB -0.467 62.730 63.200 -0.004 0.000 0.990 88 S HN 1.183 nan 8.310 nan 0.000 0.564 89 E N -0.278 119.917 120.200 -0.007 0.000 2.412 89 E HA 0.527 4.877 4.350 0.000 0.000 0.279 89 E C -3.009 173.608 176.600 0.028 0.000 0.984 89 E CA -1.847 54.557 56.400 0.006 0.000 0.788 89 E CB 0.017 29.737 29.700 0.034 0.000 1.277 89 E HN -0.068 nan 8.360 nan 0.000 0.455 90 P HA -0.031 nan 4.420 nan 0.000 0.225 90 P C 0.743 178.099 177.300 0.093 0.000 1.156 90 P CA 0.568 63.702 63.100 0.056 0.000 0.787 90 P CB -0.014 31.715 31.700 0.049 0.000 0.802 91 Y N 1.091 121.403 120.300 0.021 0.000 2.145 91 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 91 Y C 2.391 178.314 175.900 0.039 0.000 1.145 91 Y CA 1.848 59.964 58.100 0.027 0.000 1.148 91 Y CB -0.839 37.630 38.460 0.016 0.000 0.981 91 Y HN -0.140 nan 8.280 nan 0.000 0.507 92 S N 0.282 115.997 115.700 0.024 0.000 2.359 92 S HA -0.258 4.212 4.470 0.000 0.000 0.224 92 S C 2.265 176.836 174.600 -0.048 0.000 1.035 92 S CA 1.228 59.407 58.200 -0.035 0.000 1.018 92 S CB -0.908 62.321 63.200 0.048 0.000 0.876 92 S HN 0.653 nan 8.310 nan 0.000 0.448 93 A N 1.153 123.984 122.820 0.019 0.000 1.858 93 A HA -0.219 4.101 4.320 0.000 0.000 0.216 93 A C 2.123 179.805 177.584 0.163 0.000 1.190 93 A CA 1.888 54.004 52.037 0.132 0.000 0.617 93 A CB -0.852 18.239 19.000 0.151 0.000 0.827 93 A HN 0.579 nan 8.150 nan 0.000 0.443 94 Q N -1.066 118.750 119.800 0.027 0.000 2.061 94 Q HA -0.191 4.150 4.340 0.000 0.000 0.204 94 Q C 1.993 177.913 176.000 -0.133 0.000 0.984 94 Q CA 1.853 57.631 55.803 -0.041 0.000 0.846 94 Q CB -0.243 28.455 28.738 -0.066 0.000 0.902 94 Q HN 0.501 nan 8.270 nan 0.000 0.421 95 L N 0.664 121.704 121.223 -0.304 0.000 2.141 95 L HA -0.116 4.224 4.340 0.000 0.000 0.209 95 L C 2.457 179.236 176.870 -0.153 0.000 1.094 95 L CA 2.011 56.667 54.840 -0.306 0.000 0.763 95 L CB -0.562 41.175 42.059 -0.535 0.000 0.908 95 L HN 0.391 nan 8.230 nan 0.000 0.437 96 S N -1.168 114.484 115.700 -0.080 0.000 2.400 96 S HA -0.190 4.280 4.470 0.000 0.000 0.232 96 S C 2.167 176.779 174.600 0.020 0.000 1.025 96 S CA 0.652 58.853 58.200 0.001 0.000 0.993 96 S CB -0.422 62.820 63.200 0.069 0.000 0.808 96 S HN 0.403 nan 8.310 nan 0.000 0.478 97 R N 1.236 121.745 120.500 0.014 0.000 2.057 97 R HA 0.091 4.431 4.340 0.000 0.000 0.229 97 R C 2.717 179.027 176.300 0.016 0.000 1.136 97 R CA 1.642 57.714 56.100 -0.048 0.000 0.952 97 R CB -1.021 29.181 30.300 -0.164 0.000 0.848 97 R HN 0.645 nan 8.270 nan 0.000 0.430 98 Q N 0.194 119.980 119.800 -0.023 0.000 2.084 98 Q HA -0.127 4.214 4.340 0.000 0.000 0.202 98 Q C 1.387 177.337 176.000 -0.083 0.000 0.978 98 Q CA 1.530 57.313 55.803 -0.033 0.000 0.844 98 Q CB -0.024 28.656 28.738 -0.097 0.000 0.898 98 Q HN 0.284 nan 8.270 nan 0.000 0.426 99 N N -0.531 118.064 118.700 -0.175 0.000 2.463 99 N HA 0.014 4.754 4.740 0.000 0.000 0.183 99 N C 0.294 175.794 175.510 -0.018 0.000 1.064 99 N CA 0.677 53.482 53.050 -0.409 0.000 0.879 99 N CB 0.339 38.576 38.487 -0.416 0.000 1.148 99 N HN 0.205 nan 8.380 nan 0.000 0.451 100 N N 0.290 118.983 118.700 -0.012 0.000 2.187 100 N HA 0.041 4.781 4.740 0.000 0.000 0.212 100 N C -0.807 174.593 175.510 -0.183 0.000 1.152 100 N CA -0.059 52.969 53.050 -0.037 0.000 0.872 100 N CB 0.687 39.166 38.487 -0.014 0.000 1.025 100 N HN -0.107 nan 8.380 nan 0.000 0.514 101 D N 1.598 121.800 120.400 -0.329 0.000 2.686 101 D HA -0.159 4.481 4.640 0.000 0.000 0.235 101 D C -0.644 175.522 176.300 -0.223 0.000 1.160 101 D CA 0.842 54.514 54.000 -0.547 0.000 0.645 101 D CB -1.281 38.788 40.800 -1.219 0.000 1.039 101 D HN 0.441 nan 8.370 nan 0.000 0.423 102 T N -1.466 113.062 114.554 -0.043 0.000 2.930 102 T HA 0.270 4.621 4.350 0.000 0.000 0.306 102 T C 1.326 176.146 174.700 0.200 0.000 1.045 102 T CA 0.002 62.169 62.100 0.111 0.000 1.134 102 T CB 1.052 70.073 68.868 0.256 0.000 0.961 102 T HN 0.285 nan 8.240 nan 0.000 0.545 103 N N 0.705 119.527 118.700 0.203 0.000 2.184 103 N HA 0.191 4.931 4.740 0.000 0.000 0.206 103 N C -0.522 175.219 175.510 0.385 0.000 1.151 103 N CA -0.372 52.829 53.050 0.251 0.000 0.878 103 N CB 0.416 38.954 38.487 0.085 0.000 1.014 103 N HN 0.465 nan 8.380 nan 0.000 0.512 104 V N 1.237 121.313 119.914 0.269 0.000 2.709 104 V HA 0.490 4.610 4.120 0.000 0.000 0.308 104 V C -1.273 174.644 176.094 -0.296 0.000 1.062 104 V CA -1.015 61.284 62.300 -0.002 0.000 0.901 104 V CB 2.186 33.973 31.823 -0.061 0.000 1.003 104 V HN 0.179 nan 8.190 nan 0.000 0.425 105 L N 4.436 125.206 121.223 -0.755 0.000 2.341 105 L HA 0.990 5.331 4.340 0.000 0.000 0.278 105 L C -0.156 176.405 176.870 -0.515 0.000 1.005 105 L CA -0.068 54.249 54.840 -0.872 0.000 0.818 105 L CB 1.455 42.543 42.059 -1.619 0.000 1.259 105 L HN 0.809 nan 8.230 nan 0.000 0.418 106 A N 4.331 126.941 122.820 -0.350 0.000 2.413 106 A HA 0.945 5.265 4.320 0.000 0.000 0.307 106 A C -1.293 176.187 177.584 -0.173 0.000 1.087 106 A CA -0.412 51.396 52.037 -0.382 0.000 0.750 106 A CB 1.065 19.887 19.000 -0.297 0.000 1.296 106 A HN 0.854 nan 8.150 nan 0.000 0.423 107 F N -1.120 118.725 119.950 -0.176 0.000 2.779 107 F HA 0.795 5.322 4.527 0.000 0.000 0.316 107 F C 0.071 175.797 175.800 -0.122 0.000 1.164 107 F CA -0.800 57.120 58.000 -0.134 0.000 0.924 107 F CB 1.144 40.075 39.000 -0.116 0.000 1.348 107 F HN 0.814 nan 8.300 nan 0.000 0.467 108 G N -0.096 108.801 108.800 0.162 0.000 2.487 108 G HA2 0.441 4.401 3.960 0.000 0.000 0.314 108 G HA3 0.441 4.401 3.960 0.000 0.000 0.314 108 G C 0.254 175.205 174.900 0.086 0.000 1.267 108 G CA -0.219 44.904 45.100 0.038 0.000 0.937 108 G HN 1.085 nan 8.290 nan 0.000 0.481 109 S N 2.336 118.060 115.700 0.040 0.000 2.474 109 S HA -0.055 4.415 4.470 0.000 0.000 0.235 109 S C 1.680 176.288 174.600 0.014 0.000 0.997 109 S CA 0.338 58.563 58.200 0.042 0.000 0.949 109 S CB 0.055 63.262 63.200 0.012 0.000 0.766 109 S HN 0.410 nan 8.310 nan 0.000 0.517 110 R N 0.370 120.868 120.500 -0.004 0.000 2.334 110 R HA 0.402 4.742 4.340 0.000 0.000 0.216 110 R C 1.277 177.574 176.300 -0.005 0.000 0.905 110 R CA 0.233 56.328 56.100 -0.008 0.000 1.064 110 R CB -0.294 29.994 30.300 -0.019 0.000 1.046 110 R HN 0.466 nan 8.270 nan 0.000 0.508 111 V N -0.042 119.874 119.914 0.003 0.000 2.854 111 V HA 0.113 4.233 4.120 0.000 0.000 0.236 111 V C 0.892 176.985 176.094 -0.003 0.000 1.157 111 V CA 0.423 62.724 62.300 0.001 0.000 1.187 111 V CB 0.448 32.274 31.823 0.005 0.000 0.949 111 V HN -0.000 nan 8.190 nan 0.000 0.488 112 V N -0.482 119.435 119.914 0.005 0.000 2.630 112 V HA 0.931 5.051 4.120 0.000 0.000 0.305 112 V C 0.375 176.451 176.094 -0.030 0.000 1.046 112 V CA -0.312 61.971 62.300 -0.029 0.000 0.934 112 V CB 0.823 32.599 31.823 -0.078 0.000 1.003 112 V HN 0.252 nan 8.190 nan 0.000 0.451 113 G N 1.544 110.314 108.800 -0.050 0.000 2.599 113 G HA2 0.391 4.352 3.960 0.000 0.000 0.264 113 G HA3 0.391 4.352 3.960 0.000 0.000 0.264 113 G C 0.368 175.219 174.900 -0.080 0.000 1.200 113 G CA -0.191 44.879 45.100 -0.050 0.000 0.896 113 G HN 1.056 nan 8.290 nan 0.000 0.536 114 L N -0.321 120.859 121.223 -0.070 0.000 2.012 114 L HA -0.057 4.283 4.340 0.000 0.000 0.210 114 L C 2.478 179.260 176.870 -0.148 0.000 1.073 114 L CA 2.066 56.850 54.840 -0.092 0.000 0.748 114 L CB -0.404 41.615 42.059 -0.066 0.000 0.891 114 L HN 0.549 nan 8.230 nan 0.000 0.431 115 E N -0.610 119.514 120.200 -0.125 0.000 2.107 115 E HA -0.153 4.197 4.350 0.000 0.000 0.191 115 E C 2.173 178.676 176.600 -0.161 0.000 0.982 115 E CA 1.027 57.342 56.400 -0.141 0.000 0.809 115 E CB -0.504 29.139 29.700 -0.094 0.000 0.756 115 E HN 0.418 nan 8.360 nan 0.000 0.459 116 L N 1.257 122.392 121.223 -0.145 0.000 2.056 116 L HA -0.041 4.299 4.340 0.000 0.000 0.207 116 L C 2.196 178.917 176.870 -0.250 0.000 1.078 116 L CA 1.927 56.674 54.840 -0.155 0.000 0.749 116 L CB -0.919 41.068 42.059 -0.120 0.000 0.901 116 L HN 0.028 nan 8.230 nan 0.000 0.433 117 A N -0.416 122.204 122.820 -0.334 0.000 1.908 117 A HA -0.257 4.063 4.320 0.000 0.000 0.218 117 A C 2.314 179.589 177.584 -0.516 0.000 1.181 117 A CA 2.104 53.768 52.037 -0.622 0.000 0.627 117 A CB -0.547 18.067 19.000 -0.645 0.000 0.818 117 A HN 0.527 nan 8.150 nan 0.000 0.445 118 K N -1.153 119.014 120.400 -0.387 0.000 2.057 118 K HA -0.138 4.182 4.320 0.000 0.000 0.207 118 K C 2.171 178.614 176.600 -0.261 0.000 1.049 118 K CA 1.581 57.592 56.287 -0.459 0.000 0.931 118 K CB -0.323 31.765 32.500 -0.687 0.000 0.714 118 K HN 0.646 nan 8.250 nan 0.000 0.440 119 M N 1.077 120.562 119.600 -0.192 0.000 2.159 119 M HA -0.172 4.308 4.480 0.000 0.000 0.263 119 M C 1.947 178.211 176.300 -0.060 0.000 1.063 119 M CA 1.580 56.827 55.300 -0.088 0.000 1.110 119 M CB -0.056 32.499 32.600 -0.075 0.000 1.374 119 M HN 0.075 nan 8.290 nan 0.000 0.411 120 I N -0.604 119.885 120.570 -0.136 0.000 2.202 120 I HA -0.261 3.909 4.170 0.000 0.000 0.242 120 I C 2.237 178.355 176.117 0.002 0.000 1.091 120 I CA 0.961 62.199 61.300 -0.103 0.000 1.368 120 I CB -0.451 37.400 38.000 -0.248 0.000 1.058 120 I HN 0.127 nan 8.210 nan 0.000 0.410 121 V N 0.925 120.821 119.914 -0.032 0.000 2.287 121 V HA -0.327 3.793 4.120 0.000 0.000 0.248 121 V C 2.084 178.325 176.094 0.244 0.000 1.053 121 V CA 2.115 64.515 62.300 0.167 0.000 1.027 121 V CB -0.701 31.233 31.823 0.186 0.000 0.646 121 V HN 0.415 nan 8.190 nan 0.000 0.447 122 D N 0.262 120.768 120.400 0.177 0.000 2.117 122 D HA -0.117 4.524 4.640 0.000 0.000 0.197 122 D C 2.212 178.590 176.300 0.130 0.000 0.987 122 D CA 1.657 55.756 54.000 0.166 0.000 0.829 122 D CB -0.354 40.532 40.800 0.143 0.000 0.961 122 D HN 0.458 nan 8.370 nan 0.000 0.460 123 A N 0.013 122.906 122.820 0.123 0.000 1.898 123 A HA -0.151 4.170 4.320 0.000 0.000 0.216 123 A C 2.150 179.821 177.584 0.145 0.000 1.181 123 A CA 1.227 53.328 52.037 0.106 0.000 0.620 123 A CB -1.111 17.942 19.000 0.089 0.000 0.819 123 A HN 0.361 nan 8.150 nan 0.000 0.442 124 W N 0.585 121.889 121.300 0.007 0.000 2.379 124 W HA -0.091 4.569 4.660 0.000 0.000 0.307 124 W C 1.774 178.304 176.519 0.018 0.000 1.200 124 W CA 1.777 59.128 57.345 0.010 0.000 1.297 124 W CB -0.334 29.145 29.460 0.032 0.000 1.140 124 W HN 0.237 nan 8.180 nan 0.000 0.507 125 L N -0.014 121.284 121.223 0.125 0.000 2.141 125 L HA -0.025 4.315 4.340 0.000 0.000 0.209 125 L C 2.522 179.337 176.870 -0.092 0.000 1.094 125 L CA 1.327 56.138 54.840 -0.048 0.000 0.763 125 L CB -1.311 40.803 42.059 0.091 0.000 0.908 125 L HN 0.187 nan 8.230 nan 0.000 0.437 126 G N -0.409 108.373 108.800 -0.031 0.000 2.650 126 G HA2 0.167 4.127 3.960 0.000 0.000 0.214 126 G HA3 0.167 4.127 3.960 0.000 0.000 0.214 126 G C 0.620 175.484 174.900 -0.060 0.000 1.136 126 G CA 0.429 45.509 45.100 -0.033 0.000 0.789 126 G HN 0.345 nan 8.290 nan 0.000 0.536 127 A N 0.021 122.781 122.820 -0.099 0.000 2.306 127 A HA 0.685 5.005 4.320 0.000 0.000 0.314 127 A C -0.043 177.473 177.584 -0.113 0.000 1.164 127 A CA -0.474 51.507 52.037 -0.093 0.000 0.822 127 A CB 0.766 19.711 19.000 -0.091 0.000 1.130 127 A HN 0.273 nan 8.150 nan 0.000 0.496 128 Q N 0.570 120.331 119.800 -0.065 0.000 2.274 128 Q HA 0.249 4.590 4.340 0.000 0.000 0.260 128 Q C -1.397 174.613 176.000 0.015 0.000 0.974 128 Q CA -0.634 55.147 55.803 -0.037 0.000 0.876 128 Q CB 2.108 30.828 28.738 -0.030 0.000 1.297 128 Q HN 0.725 nan 8.270 nan 0.000 0.446 129 Y N 1.639 121.881 120.300 -0.096 0.000 2.442 129 Y HA -0.036 4.514 4.550 0.000 0.000 0.330 129 Y C 0.650 176.531 175.900 -0.031 0.000 1.129 129 Y CA 0.586 58.642 58.100 -0.074 0.000 1.365 129 Y CB 0.604 39.026 38.460 -0.063 0.000 1.233 129 Y HN 0.697 nan 8.280 nan 0.000 0.529 130 E N 4.085 124.030 120.200 -0.425 0.000 2.442 130 E HA 0.173 4.523 4.350 0.000 0.000 0.195 130 E C 1.406 177.719 176.600 -0.478 0.000 1.030 130 E CA 0.418 56.625 56.400 -0.321 0.000 0.869 130 E CB 0.017 29.669 29.700 -0.080 0.000 0.857 130 E HN 1.103 nan 8.360 nan 0.000 0.505 131 G N 0.960 109.080 108.800 -1.134 0.000 2.574 131 G HA2 -0.311 3.650 3.960 0.000 0.000 0.286 131 G HA3 -0.311 3.650 3.960 0.000 0.000 0.286 131 G C 0.764 175.535 174.900 -0.216 0.000 1.212 131 G CA -0.157 44.534 45.100 -0.681 0.000 0.979 131 G HN 0.807 nan 8.290 nan 0.000 0.557 132 G N -0.463 108.253 108.800 -0.140 0.000 2.556 132 G HA2 -0.150 3.810 3.960 0.000 0.000 0.283 132 G HA3 -0.150 3.810 3.960 0.000 0.000 0.283 132 G C 1.285 176.101 174.900 -0.140 0.000 1.177 132 G CA 2.716 47.739 45.100 -0.128 0.000 0.978 132 G HN 2.272 nan 8.290 nan 0.000 0.554 133 R N 0.040 120.387 120.500 -0.255 0.000 2.200 133 R HA -0.064 4.277 4.340 0.000 0.000 0.234 133 R C 2.025 178.205 176.300 -0.200 0.000 1.127 133 R CA 2.281 58.234 56.100 -0.244 0.000 0.989 133 R CB -0.607 29.516 30.300 -0.294 0.000 0.869 133 R HN 0.749 nan 8.270 nan 0.000 0.459 134 H N 0.263 119.346 119.070 0.022 0.000 2.428 134 H HA -0.057 4.499 4.556 0.000 0.000 0.296 134 H C 1.814 177.230 175.328 0.145 0.000 1.062 134 H CA 1.436 57.538 56.048 0.089 0.000 1.350 134 H CB -0.091 29.750 29.762 0.132 0.000 1.403 134 H HN 0.279 nan 8.280 nan 0.000 0.533 135 Q N 1.607 121.543 119.800 0.227 0.000 2.135 135 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 135 Q C 2.446 178.525 176.000 0.132 0.000 0.981 135 Q CA 1.765 57.704 55.803 0.225 0.000 0.856 135 Q CB -0.173 28.662 28.738 0.162 0.000 0.902 135 Q HN 0.598 nan 8.270 nan 0.000 0.425 136 Q N -0.448 119.403 119.800 0.085 0.000 2.096 136 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 136 Q C 1.950 177.988 176.000 0.064 0.000 0.982 136 Q CA 1.581 57.418 55.803 0.057 0.000 0.850 136 Q CB -0.041 28.716 28.738 0.031 0.000 0.901 136 Q HN 0.349 nan 8.270 nan 0.000 0.422 137 R N -0.395 120.156 120.500 0.084 0.000 2.066 137 R HA -0.080 4.260 4.340 0.000 0.000 0.232 137 R C 2.417 178.763 176.300 0.076 0.000 1.131 137 R CA 1.475 57.624 56.100 0.082 0.000 0.955 137 R CB -0.282 30.083 30.300 0.108 0.000 0.851 137 R HN 0.127 nan 8.270 nan 0.000 0.432 138 V N 1.360 121.331 119.914 0.095 0.000 2.332 138 V HA -0.256 3.864 4.120 0.000 0.000 0.248 138 V C 1.974 178.093 176.094 0.042 0.000 1.055 138 V CA 1.899 64.234 62.300 0.058 0.000 1.038 138 V CB -0.465 31.387 31.823 0.049 0.000 0.651 138 V HN 0.358 nan 8.190 nan 0.000 0.450 139 E N 0.180 120.412 120.200 0.054 0.000 2.118 139 E HA -0.229 4.121 4.350 0.000 0.000 0.195 139 E C 2.311 178.929 176.600 0.031 0.000 0.992 139 E CA 1.349 57.772 56.400 0.040 0.000 0.804 139 E CB -0.337 29.389 29.700 0.043 0.000 0.741 139 E HN 0.623 nan 8.360 nan 0.000 0.458 140 A N 1.013 123.854 122.820 0.034 0.000 1.933 140 A HA -0.166 4.154 4.320 0.000 0.000 0.218 140 A C 2.132 179.730 177.584 0.024 0.000 1.175 140 A CA 0.962 53.015 52.037 0.028 0.000 0.628 140 A CB -0.513 18.505 19.000 0.030 0.000 0.814 140 A HN 0.147 nan 8.150 nan 0.000 0.444 141 I N -0.449 120.136 120.570 0.025 0.000 2.179 141 I HA -0.241 3.929 4.170 0.000 0.000 0.242 141 I C 2.552 178.678 176.117 0.016 0.000 1.088 141 I CA 1.852 63.164 61.300 0.020 0.000 1.357 141 I CB -0.826 37.185 38.000 0.018 0.000 1.051 141 I HN 0.246 nan 8.210 nan 0.000 0.409 142 T N 0.890 115.454 114.554 0.016 0.000 2.759 142 T HA -0.164 4.186 4.350 0.000 0.000 0.269 142 T C 2.029 176.737 174.700 0.013 0.000 1.042 142 T CA 1.383 63.491 62.100 0.014 0.000 1.140 142 T CB -0.316 68.560 68.868 0.014 0.000 0.864 142 T HN 0.497 nan 8.240 nan 0.000 0.455 143 A N 1.155 123.983 122.820 0.015 0.000 1.933 143 A HA -0.035 4.285 4.320 0.000 0.000 0.218 143 A C 2.244 179.834 177.584 0.009 0.000 1.175 143 A CA 1.180 53.225 52.037 0.012 0.000 0.628 143 A CB -0.757 18.252 19.000 0.014 0.000 0.814 143 A HN 0.553 nan 8.150 nan 0.000 0.444 144 I N -0.272 120.304 120.570 0.010 0.000 2.286 144 I HA -0.257 3.913 4.170 0.000 0.000 0.248 144 I C 2.182 178.300 176.117 0.002 0.000 1.115 144 I CA 1.496 62.799 61.300 0.006 0.000 1.392 144 I CB -0.496 37.508 38.000 0.007 0.000 1.065 144 I HN 0.399 nan 8.210 nan 0.000 0.418 145 E N 0.607 120.810 120.200 0.004 0.000 2.401 145 E HA -0.186 4.164 4.350 0.000 0.000 0.199 145 E C -0.070 176.530 176.600 -0.001 0.000 1.023 145 E CA 0.356 56.757 56.400 0.000 0.000 0.859 145 E CB 0.038 29.742 29.700 0.007 0.000 0.780 145 E HN 0.365 nan 8.360 nan 0.000 0.523 146 Q N -0.204 119.597 119.800 0.002 0.000 2.430 146 Q HA -0.162 4.178 4.340 0.000 0.000 0.282 146 Q C -0.416 175.587 176.000 0.005 0.000 1.301 146 Q CA 0.599 56.403 55.803 0.002 0.000 0.754 146 Q CB -2.013 26.725 28.738 -0.001 0.000 1.158 146 Q HN 0.431 nan 8.270 nan 0.000 0.417 147 R N 0.000 120.505 120.500 0.008 0.000 2.786 147 R HA 0.000 4.340 4.340 0.000 0.000 0.208 147 R CA 0.000 56.106 56.100 0.011 0.000 0.921 147 R CB 0.000 30.306 30.300 0.011 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535