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 8cho_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 0.000 176.226 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 N N 6.409 125.069 118.700 -0.067 0.000 2.555 2 N HA 0.273 nan 4.740 nan 0.000 0.244 2 N C -0.289 175.184 175.510 -0.060 0.000 1.114 2 N CA -0.579 52.439 53.050 -0.053 0.000 0.963 2 N CB -0.209 38.251 38.487 -0.044 0.000 1.276 2 N HN 0.293 8.648 8.380 -0.040 0.000 0.510 3 T N 0.148 114.675 114.554 -0.044 0.000 2.934 3 T HA 0.552 nan 4.350 nan 0.000 0.283 3 T C -0.690 173.972 174.700 -0.064 0.000 1.005 3 T CA -2.938 59.137 62.100 -0.041 0.000 1.041 3 T CB 0.645 69.499 68.868 -0.024 0.000 1.042 3 T HN -0.606 7.621 8.240 -0.022 0.000 0.505 4 P HA -0.167 nan 4.420 nan 0.000 0.218 4 P C 1.538 178.791 177.300 -0.078 0.000 1.148 4 P CA 2.535 65.589 63.100 -0.076 0.000 0.822 4 P CB 0.145 31.820 31.700 -0.041 0.000 0.784 5 E N -3.091 117.083 120.200 -0.044 0.000 2.110 5 E HA -0.327 nan 4.350 nan 0.000 0.193 5 E C 1.947 178.532 176.600 -0.026 0.000 0.988 5 E CA 3.201 59.583 56.400 -0.030 0.000 0.804 5 E CB -0.359 29.334 29.700 -0.011 0.000 0.745 5 E HN 0.569 8.890 8.360 -0.032 0.020 0.458 6 H N 0.650 119.645 119.070 -0.124 0.000 2.333 6 H HA -0.145 nan 4.556 nan 0.000 0.302 6 H C 2.228 177.444 175.328 -0.187 0.000 1.075 6 H CA 3.122 59.090 56.048 -0.134 0.000 1.348 6 H CB 0.100 29.774 29.762 -0.146 0.000 1.393 6 H HN -0.643 7.568 8.280 0.051 0.100 0.509 7 M N -1.675 117.630 119.600 -0.493 0.000 2.159 7 M HA -0.408 nan 4.480 nan 0.000 0.263 7 M C 2.486 178.617 176.300 -0.282 0.000 1.063 7 M CA 4.323 59.211 55.300 -0.687 0.000 1.110 7 M CB -0.130 32.009 32.600 -0.768 0.000 1.374 7 M HN -0.090 8.024 8.290 -0.293 0.000 0.411 8 T N 1.224 115.659 114.554 -0.199 0.000 2.857 8 T HA -0.218 nan 4.350 nan 0.000 0.266 8 T C 1.458 176.075 174.700 -0.138 0.000 1.048 8 T CA 4.550 66.567 62.100 -0.138 0.000 1.139 8 T CB -0.599 68.214 68.868 -0.092 0.000 0.874 8 T HN 0.027 8.139 8.240 -0.190 0.014 0.455 9 A N 1.283 124.022 122.820 -0.135 0.000 1.902 9 A HA -0.194 nan 4.320 nan 0.000 0.217 9 A C 1.768 179.288 177.584 -0.106 0.000 1.181 9 A CA 3.165 55.142 52.037 -0.099 0.000 0.623 9 A CB -0.863 18.101 19.000 -0.060 0.000 0.818 9 A HN -0.285 7.694 8.150 -0.146 0.083 0.443 10 V N -1.306 118.517 119.914 -0.152 0.000 2.407 10 V HA -0.414 nan 4.120 nan 0.000 0.248 10 V C 2.094 178.192 176.094 0.006 0.000 1.055 10 V CA 4.550 66.817 62.300 -0.056 0.000 1.049 10 V CB -0.741 31.093 31.823 0.018 0.000 0.662 10 V HN -0.033 8.000 8.190 -0.261 0.000 0.455 11 V N -0.817 119.041 119.914 -0.095 0.000 2.515 11 V HA -0.467 nan 4.120 nan 0.000 0.250 11 V C 2.002 177.930 176.094 -0.277 0.000 1.058 11 V CA 4.142 66.230 62.300 -0.352 0.000 1.064 11 V CB -0.870 30.539 31.823 -0.691 0.000 0.675 11 V HN -0.474 7.563 8.190 -0.111 0.086 0.461 12 Q N -1.344 118.350 119.800 -0.177 0.000 2.137 12 Q HA -0.274 nan 4.340 nan 0.000 0.198 12 Q C 2.722 178.680 176.000 -0.070 0.000 0.960 12 Q CA 3.498 59.227 55.803 -0.124 0.000 0.847 12 Q CB -0.279 28.403 28.738 -0.094 0.000 0.915 12 Q HN -0.372 7.690 8.270 -0.156 0.114 0.448 13 R N -0.291 120.187 120.500 -0.037 0.000 2.092 13 R HA -0.277 nan 4.340 nan 0.000 0.231 13 R C 2.377 178.684 176.300 0.011 0.000 1.119 13 R CA 3.320 59.413 56.100 -0.013 0.000 0.970 13 R CB -0.043 30.256 30.300 -0.001 0.000 0.864 13 R HN -0.113 8.049 8.270 -0.043 0.082 0.440 14 Y N 0.837 121.079 120.300 -0.097 0.000 2.163 14 Y HA -0.391 nan 4.550 nan 0.000 0.288 14 Y C 1.543 177.388 175.900 -0.092 0.000 1.136 14 Y CA 3.678 61.733 58.100 -0.075 0.000 1.147 14 Y CB 0.064 38.527 38.460 0.004 0.000 0.987 14 Y HN -0.304 8.040 8.280 0.130 0.014 0.509 15 V N -1.591 118.240 119.914 -0.138 0.000 2.343 15 V HA -0.547 nan 4.120 nan 0.000 0.247 15 V C 1.879 177.878 176.094 -0.158 0.000 1.051 15 V CA 4.148 66.324 62.300 -0.206 0.000 1.036 15 V CB -1.214 30.524 31.823 -0.142 0.000 0.654 15 V HN -0.297 7.877 8.190 -0.026 0.000 0.451 16 A N -1.981 120.773 122.820 -0.110 0.000 1.930 16 A HA -0.262 nan 4.320 nan 0.000 0.217 16 A C 1.736 179.266 177.584 -0.089 0.000 1.175 16 A CA 3.117 55.108 52.037 -0.077 0.000 0.627 16 A CB -0.787 18.182 19.000 -0.052 0.000 0.815 16 A HN -0.234 7.859 8.150 -0.094 0.000 0.443 17 A N -0.971 121.777 122.820 -0.120 0.000 1.969 17 A HA -0.211 nan 4.320 nan 0.000 0.218 17 A C 1.835 179.329 177.584 -0.150 0.000 1.169 17 A CA 2.790 54.755 52.037 -0.121 0.000 0.635 17 A CB -0.711 18.214 19.000 -0.126 0.000 0.810 17 A HN -0.390 7.683 8.150 -0.129 0.000 0.445 18 L N -1.855 119.233 121.223 -0.224 0.000 2.056 18 L HA -0.333 nan 4.340 nan 0.000 0.207 18 L C 1.686 178.505 176.870 -0.085 0.000 1.078 18 L CA 2.794 57.522 54.840 -0.186 0.000 0.749 18 L CB -0.652 41.257 42.059 -0.251 0.000 0.901 18 L HN -0.393 7.648 8.230 -0.289 0.015 0.433 19 N N -2.002 116.656 118.700 -0.070 0.000 2.223 19 N HA -0.226 nan 4.740 nan 0.000 0.185 19 N C 1.400 176.897 175.510 -0.022 0.000 1.016 19 N CA 2.580 55.614 53.050 -0.026 0.000 0.863 19 N CB 0.233 38.709 38.487 -0.019 0.000 0.983 19 N HN -0.597 7.650 8.380 -0.096 0.076 0.429 20 A N -3.214 119.585 122.820 -0.036 0.000 2.178 20 A HA 0.171 nan 4.320 nan 0.000 0.211 20 A C 0.649 178.218 177.584 -0.025 0.000 1.157 20 A CA 0.091 52.113 52.037 -0.026 0.000 0.780 20 A CB 0.503 19.486 19.000 -0.028 0.000 0.828 20 A HN -0.480 7.520 8.150 -0.054 0.118 0.476 21 G N -0.446 108.333 108.800 -0.035 0.000 2.176 21 G HA2 -0.321 nan 3.960 nan 0.000 0.252 21 G HA3 -0.321 nan 3.960 nan 0.000 0.252 21 G C -0.777 174.106 174.900 -0.028 0.000 1.024 21 G CA 0.085 45.169 45.100 -0.028 0.000 0.755 21 G HN -0.400 7.707 8.290 -0.049 0.154 0.507 22 D N 0.228 120.604 120.400 -0.040 0.000 2.494 22 D HA 0.184 nan 4.640 nan 0.000 0.217 22 D C -0.026 176.251 176.300 -0.040 0.000 1.153 22 D CA -1.785 52.195 54.000 -0.033 0.000 0.954 22 D CB -0.115 40.663 40.800 -0.035 0.000 1.034 22 D HN -0.235 8.079 8.370 -0.054 0.024 0.518 23 L N 4.567 125.778 121.223 -0.020 0.000 2.083 23 L HA -0.257 nan 4.340 nan 0.000 0.209 23 L C 1.150 178.021 176.870 0.003 0.000 1.083 23 L CA 2.699 57.535 54.840 -0.007 0.000 0.752 23 L CB 0.107 42.178 42.059 0.020 0.000 0.899 23 L HN -0.296 7.927 8.230 -0.012 0.000 0.433 24 D N -1.690 118.714 120.400 0.007 0.000 2.144 24 D HA -0.217 nan 4.640 nan 0.000 0.200 24 D C 2.601 178.911 176.300 0.017 0.000 0.978 24 D CA 3.165 57.175 54.000 0.017 0.000 0.833 24 D CB -0.645 40.163 40.800 0.013 0.000 0.961 24 D HN 0.055 8.427 8.370 0.003 0.000 0.470 25 G N -1.156 107.645 108.800 0.001 0.000 2.443 25 G HA2 -0.165 nan 3.960 nan 0.000 0.219 25 G HA3 -0.165 nan 3.960 nan 0.000 0.219 25 G C 0.521 175.425 174.900 0.006 0.000 1.131 25 G CA 1.615 46.714 45.100 -0.001 0.000 0.775 25 G HN -0.491 8.014 8.290 -0.008 -0.221 0.547 26 I N -0.234 120.327 120.570 -0.014 0.000 2.339 26 I HA -0.190 nan 4.170 nan 0.000 0.245 26 I C 2.023 178.235 176.117 0.158 0.000 1.096 26 I CA 2.876 64.177 61.300 0.002 0.000 1.408 26 I CB 0.525 38.385 38.000 -0.232 0.000 1.092 26 I HN -0.791 7.272 8.210 -0.034 0.126 0.423 27 V N 0.036 120.022 119.914 0.120 0.000 2.490 27 V HA -0.357 nan 4.120 nan 0.000 0.250 27 V C 2.010 178.222 176.094 0.195 0.000 1.061 27 V CA 3.891 66.303 62.300 0.186 0.000 1.064 27 V CB -1.388 30.493 31.823 0.096 0.000 0.670 27 V HN -0.195 8.026 8.190 0.050 0.000 0.461 28 A N -0.404 122.483 122.820 0.112 0.000 2.121 28 A HA -0.177 nan 4.320 nan 0.000 0.218 28 A C 1.239 178.854 177.584 0.052 0.000 1.154 28 A CA 2.817 54.898 52.037 0.074 0.000 0.679 28 A CB -0.652 18.374 19.000 0.044 0.000 0.795 28 A HN -0.204 7.974 8.150 0.086 0.024 0.458 29 L N -4.407 116.834 121.223 0.030 0.000 2.418 29 L HA -0.062 nan 4.340 nan 0.000 0.218 29 L C -0.728 175.936 176.870 -0.344 0.000 1.125 29 L CA 0.618 55.364 54.840 -0.156 0.000 0.835 29 L CB -0.314 41.589 42.059 -0.260 0.000 0.953 29 L HN -0.546 7.570 8.230 0.100 0.174 0.454 30 F N -2.007 117.875 119.950 -0.113 0.000 2.399 30 F HA 0.150 nan 4.527 nan 0.000 0.328 30 F C -0.733 175.016 175.800 -0.085 0.000 1.084 30 F CA -1.039 56.876 58.000 -0.141 0.000 1.053 30 F CB 1.785 40.719 39.000 -0.109 0.000 1.209 30 F HN -0.835 7.456 8.300 0.247 0.156 0.502 31 A N 1.606 124.487 122.820 0.102 0.000 2.351 31 A HA 0.083 nan 4.320 nan 0.000 0.257 31 A C 1.023 178.650 177.584 0.072 0.000 1.087 31 A CA -1.108 50.962 52.037 0.056 0.000 0.798 31 A CB 1.446 20.458 19.000 0.020 0.000 1.033 31 A HN 0.537 8.735 8.150 0.079 0.000 0.488 32 D N -0.869 119.557 120.400 0.044 0.000 2.309 32 D HA -0.337 nan 4.640 nan 0.000 0.212 32 D C -0.333 175.975 176.300 0.014 0.000 0.968 32 D CA 2.508 56.526 54.000 0.030 0.000 0.882 32 D CB -0.433 40.380 40.800 0.022 0.000 0.918 32 D HN 0.529 8.920 8.370 0.035 0.000 0.503 33 D N -4.236 116.173 120.400 0.014 0.000 2.462 33 D HA 0.018 nan 4.640 nan 0.000 0.221 33 D C -0.546 175.753 176.300 -0.002 0.000 1.173 33 D CA -1.314 52.686 54.000 0.001 0.000 0.831 33 D CB -0.434 40.366 40.800 0.001 0.000 1.001 33 D HN -0.477 7.849 8.370 0.021 0.057 0.499 34 A N 0.472 123.301 122.820 0.016 0.000 2.448 34 A HA 0.041 nan 4.320 nan 0.000 0.239 34 A C -1.054 176.513 177.584 -0.029 0.000 1.080 34 A CA 0.860 52.915 52.037 0.031 0.000 0.779 34 A CB 0.745 19.852 19.000 0.178 0.000 1.026 34 A HN -0.098 7.889 8.150 0.033 0.183 0.499 35 T N -4.789 109.746 114.554 -0.031 0.000 2.907 35 T HA 0.744 nan 4.350 nan 0.000 0.292 35 T C -1.581 173.065 174.700 -0.090 0.000 1.043 35 T CA -2.071 59.982 62.100 -0.079 0.000 1.003 35 T CB 2.535 71.368 68.868 -0.058 0.000 1.084 35 T HN -0.121 8.021 8.240 0.001 0.099 0.483 36 V N 1.448 121.259 119.914 -0.172 0.000 2.531 36 V HA 0.594 nan 4.120 nan 0.000 0.301 36 V C -2.423 173.529 176.094 -0.237 0.000 1.034 36 V CA -0.622 61.559 62.300 -0.199 0.000 0.865 36 V CB 3.067 34.668 31.823 -0.370 0.000 0.995 36 V HN 0.589 8.659 8.190 -0.200 0.000 0.424 37 E N 7.540 127.660 120.200 -0.133 0.000 2.255 37 E HA 0.346 nan 4.350 nan 0.000 0.245 37 E C -2.714 173.849 176.600 -0.062 0.000 0.909 37 E CA -1.730 54.601 56.400 -0.115 0.000 0.747 37 E CB 2.321 31.995 29.700 -0.043 0.000 1.215 37 E HN 0.494 8.826 8.360 -0.046 0.000 0.424 38 D N 6.460 126.781 120.400 -0.132 0.000 2.473 38 D HA 0.410 nan 4.640 nan 0.000 0.253 38 D C -2.437 173.916 176.300 0.088 0.000 1.233 38 D CA -3.592 50.446 54.000 0.063 0.000 0.908 38 D CB 2.483 43.355 40.800 0.120 0.000 1.170 38 D HN 0.194 8.398 8.370 -0.277 0.000 0.558 39 P HA 0.490 nan 4.420 nan 0.000 0.287 39 P C -0.856 176.407 177.300 -0.062 0.000 1.296 39 P CA -1.291 61.796 63.100 -0.021 0.000 0.811 39 P CB 1.801 33.266 31.700 -0.393 0.000 1.211 40 V N -0.194 119.679 119.914 -0.067 0.000 2.788 40 V HA -0.329 nan 4.120 nan 0.000 0.307 40 V C 0.897 176.945 176.094 -0.077 0.000 1.069 40 V CA 2.132 64.403 62.300 -0.048 0.000 1.173 40 V CB -0.903 30.901 31.823 -0.032 0.000 0.925 40 V HN -0.080 8.065 8.190 -0.074 0.000 0.492 41 G N 7.173 115.940 108.800 -0.055 0.000 2.399 41 G HA2 -0.281 nan 3.960 nan 0.000 0.216 41 G HA3 -0.281 nan 3.960 nan 0.000 0.216 41 G C -0.458 174.410 174.900 -0.054 0.000 1.096 41 G CA 0.101 45.167 45.100 -0.056 0.000 0.650 41 G HN 0.757 9.403 8.290 -0.040 -0.380 0.512 42 S N 2.863 118.526 115.700 -0.062 0.000 2.618 42 S HA -0.135 nan 4.470 nan 0.000 0.254 42 S C -0.390 174.175 174.600 -0.058 0.000 1.284 42 S CA 0.605 58.771 58.200 -0.057 0.000 0.975 42 S CB 1.124 64.290 63.200 -0.057 0.000 1.022 42 S HN -0.677 7.514 8.310 -0.071 0.076 0.571 43 E N 0.083 120.246 120.200 -0.061 0.000 2.197 43 E HA 0.361 nan 4.350 nan 0.000 0.281 43 E C -1.961 174.581 176.600 -0.096 0.000 0.995 43 E CA -3.206 53.155 56.400 -0.064 0.000 0.808 43 E CB 0.783 30.452 29.700 -0.052 0.000 1.093 43 E HN 0.147 8.473 8.360 -0.057 0.000 0.394 44 P HA 0.057 nan 4.420 nan 0.000 0.276 44 P C -0.951 176.261 177.300 -0.146 0.000 1.235 44 P CA -0.286 62.735 63.100 -0.132 0.000 0.772 44 P CB 0.706 32.350 31.700 -0.092 0.000 0.871 45 R N 3.872 124.242 120.500 -0.217 0.000 2.438 45 R HA 0.188 nan 4.340 nan 0.000 0.287 45 R C -0.653 175.552 176.300 -0.158 0.000 1.077 45 R CA -0.885 55.099 56.100 -0.193 0.000 1.034 45 R CB 0.486 30.621 30.300 -0.276 0.000 0.993 45 R HN 0.286 8.378 8.270 -0.297 0.000 0.459 46 S N -0.292 115.342 115.700 -0.109 0.000 2.513 46 S HA 0.535 nan 4.470 nan 0.000 0.299 46 S C -0.898 173.660 174.600 -0.072 0.000 1.087 46 S CA -1.205 56.943 58.200 -0.087 0.000 1.012 46 S CB 1.782 64.945 63.200 -0.061 0.000 1.044 46 S HN 0.031 8.285 8.310 -0.092 0.000 0.485 47 G N 7.377 116.138 108.800 -0.066 0.000 2.730 47 G HA2 -0.342 nan 3.960 nan 0.000 0.686 47 G HA3 -0.342 nan 3.960 nan 0.000 0.686 47 G C -0.008 174.859 174.900 -0.054 0.000 1.343 47 G CA -0.121 44.952 45.100 -0.046 0.000 0.826 47 G HN 0.154 8.402 8.290 -0.070 0.000 0.582 48 T N 2.285 116.823 114.554 -0.027 0.000 2.652 48 T HA -0.408 nan 4.350 nan 0.000 0.267 48 T C 1.680 176.374 174.700 -0.010 0.000 1.039 48 T CA 5.086 67.177 62.100 -0.016 0.000 1.153 48 T CB -0.248 68.626 68.868 0.009 0.000 0.863 48 T HN 0.229 8.461 8.240 -0.014 0.000 0.428 49 A N 0.484 123.300 122.820 -0.006 0.000 1.902 49 A HA -0.217 nan 4.320 nan 0.000 0.217 49 A C 1.518 179.103 177.584 0.003 0.000 1.181 49 A CA 2.747 54.786 52.037 0.003 0.000 0.623 49 A CB -0.921 18.080 19.000 0.001 0.000 0.818 49 A HN 0.120 8.266 8.150 -0.008 0.000 0.443 50 A N -1.250 121.561 122.820 -0.015 0.000 1.898 50 A HA -0.284 nan 4.320 nan 0.000 0.216 50 A C 2.113 179.692 177.584 -0.008 0.000 1.181 50 A CA 2.696 54.721 52.037 -0.019 0.000 0.620 50 A CB -0.769 18.201 19.000 -0.050 0.000 0.819 50 A HN -0.106 8.029 8.150 -0.025 0.000 0.442 51 I N -1.415 119.128 120.570 -0.045 0.000 2.226 51 I HA -0.577 nan 4.170 nan 0.000 0.245 51 I C 1.674 177.874 176.117 0.138 0.000 1.100 51 I CA 4.026 65.302 61.300 -0.040 0.000 1.374 51 I CB -0.278 37.591 38.000 -0.219 0.000 1.057 51 I HN -0.438 7.732 8.210 -0.067 0.000 0.413 52 R N -0.392 120.168 120.500 0.099 0.000 2.081 52 R HA -0.434 nan 4.340 nan 0.000 0.235 52 R C 2.227 178.599 176.300 0.121 0.000 1.131 52 R CA 3.982 60.162 56.100 0.133 0.000 0.960 52 R CB -0.217 30.127 30.300 0.072 0.000 0.856 52 R HN -0.012 8.284 8.270 0.042 0.000 0.436 53 E N -1.127 119.120 120.200 0.079 0.000 2.106 53 E HA -0.356 nan 4.350 nan 0.000 0.192 53 E C 2.251 178.876 176.600 0.041 0.000 0.984 53 E CA 2.707 59.137 56.400 0.050 0.000 0.806 53 E CB -0.334 29.387 29.700 0.036 0.000 0.750 53 E HN -0.615 7.784 8.360 0.065 0.000 0.458 54 F N 2.176 122.066 119.950 -0.100 0.000 2.069 54 F HA -0.436 nan 4.527 nan 0.000 0.298 54 F C 1.588 177.261 175.800 -0.211 0.000 1.113 54 F CA 3.649 61.530 58.000 -0.198 0.000 1.214 54 F CB 0.065 38.869 39.000 -0.327 0.000 0.978 54 F HN -0.351 8.052 8.300 0.172 0.000 0.474 55 Y N -2.742 117.506 120.300 -0.087 0.000 2.352 55 Y HA -0.433 nan 4.550 nan 0.000 0.292 55 Y C 2.104 177.909 175.900 -0.157 0.000 1.136 55 Y CA 3.508 61.510 58.100 -0.164 0.000 1.227 55 Y CB -0.997 37.471 38.460 0.013 0.000 0.991 55 Y HN -0.290 8.045 8.280 0.091 0.000 0.545 56 A N -0.760 122.073 122.820 0.022 0.000 1.930 56 A HA -0.320 nan 4.320 nan 0.000 0.217 56 A C 1.849 179.387 177.584 -0.078 0.000 1.175 56 A CA 2.841 54.873 52.037 -0.009 0.000 0.627 56 A CB -0.942 18.060 19.000 0.004 0.000 0.815 56 A HN -0.041 8.015 8.150 0.048 0.123 0.443 57 N N -2.263 116.348 118.700 -0.148 0.000 2.171 57 N HA -0.148 nan 4.740 nan 0.000 0.184 57 N C 2.583 177.944 175.510 -0.248 0.000 1.021 57 N CA 2.864 55.803 53.050 -0.186 0.000 0.854 57 N CB 0.320 38.686 38.487 -0.202 0.000 0.994 57 N HN -0.225 7.953 8.380 -0.162 0.104 0.426 58 S N 1.600 117.085 115.700 -0.358 0.000 2.382 58 S HA -0.249 nan 4.470 nan 0.000 0.228 58 S C 1.488 175.968 174.600 -0.199 0.000 1.027 58 S CA 3.729 61.727 58.200 -0.337 0.000 0.991 58 S CB 0.094 63.058 63.200 -0.394 0.000 0.823 58 S HN -0.137 7.826 8.310 -0.454 0.075 0.469 59 L N -1.124 120.025 121.223 -0.123 0.000 2.672 59 L HA -0.009 nan 4.340 nan 0.000 0.236 59 L C 0.481 177.308 176.870 -0.071 0.000 1.186 59 L CA 0.100 54.896 54.840 -0.072 0.000 0.977 59 L CB -0.966 41.076 42.059 -0.027 0.000 1.203 59 L HN -0.311 7.834 8.230 -0.118 0.014 0.448 60 K N 0.537 120.875 120.400 -0.103 0.000 2.057 60 K HA -0.135 nan 4.320 nan 0.000 0.206 60 K C -0.365 176.202 176.600 -0.054 0.000 1.050 60 K CA 1.849 58.090 56.287 -0.077 0.000 0.935 60 K CB 0.634 33.073 32.500 -0.103 0.000 0.715 60 K HN -0.486 7.575 8.250 -0.145 0.102 0.439 61 L N 0.243 121.414 121.223 -0.085 0.000 2.331 61 L HA 0.348 nan 4.340 nan 0.000 0.275 61 L C -2.008 174.853 176.870 -0.015 0.000 1.022 61 L CA -2.941 51.879 54.840 -0.032 0.000 0.812 61 L CB 0.607 42.634 42.059 -0.054 0.000 1.257 61 L HN -0.706 7.437 8.230 -0.146 0.000 0.435 62 P HA -0.037 nan 4.420 nan 0.000 0.267 62 P C -1.584 175.765 177.300 0.082 0.000 1.209 62 P CA 0.082 63.210 63.100 0.047 0.000 0.763 62 P CB 0.219 31.954 31.700 0.058 0.000 0.816 63 L N 1.783 123.045 121.223 0.064 0.000 2.325 63 L HA 0.228 nan 4.340 nan 0.000 0.278 63 L C -0.915 176.010 176.870 0.090 0.000 1.023 63 L CA -1.228 53.674 54.840 0.102 0.000 0.811 63 L CB 2.023 44.126 42.059 0.072 0.000 1.249 63 L HN -0.271 7.980 8.230 0.036 0.000 0.431 64 A N 3.495 126.382 122.820 0.112 0.000 2.293 64 A HA 0.429 nan 4.320 nan 0.000 0.312 64 A C -2.291 175.357 177.584 0.107 0.000 1.309 64 A CA -1.173 50.914 52.037 0.084 0.000 0.839 64 A CB 1.041 20.083 19.000 0.070 0.000 1.155 64 A HN 0.457 8.696 8.150 0.149 0.000 0.501 65 V N 3.339 123.316 119.914 0.104 0.000 2.555 65 V HA 0.831 nan 4.120 nan 0.000 0.302 65 V C -2.047 174.131 176.094 0.141 0.000 1.038 65 V CA -2.353 60.046 62.300 0.166 0.000 0.887 65 V CB 2.283 34.233 31.823 0.211 0.000 0.991 65 V HN 0.499 9.128 8.190 0.072 -0.396 0.434 66 E N 4.992 125.308 120.200 0.194 0.000 2.343 66 E HA 0.349 nan 4.350 nan 0.000 0.278 66 E C -1.576 175.155 176.600 0.218 0.000 0.910 66 E CA -2.240 54.249 56.400 0.148 0.000 0.757 66 E CB 3.778 33.535 29.700 0.095 0.000 1.218 66 E HN -0.007 8.505 8.360 0.254 0.000 0.435 67 L N 3.106 124.428 121.223 0.164 0.000 2.410 67 L HA 0.089 nan 4.340 nan 0.000 0.273 67 L C 0.770 177.732 176.870 0.153 0.000 1.152 67 L CA 0.851 55.808 54.840 0.196 0.000 0.855 67 L CB 0.255 42.370 42.059 0.093 0.000 1.129 67 L HN 0.405 8.694 8.230 0.098 0.000 0.463 68 T N 0.604 115.261 114.554 0.172 0.000 3.040 68 T HA 0.136 nan 4.350 nan 0.000 0.250 68 T C 0.283 175.034 174.700 0.085 0.000 1.058 68 T CA -0.053 62.111 62.100 0.106 0.000 0.988 68 T CB 0.555 69.474 68.868 0.086 0.000 0.993 68 T HN 0.452 8.836 8.240 0.240 0.000 0.519 69 Q N -0.492 119.369 119.800 0.102 0.000 2.685 69 Q HA 0.219 nan 4.340 nan 0.000 0.301 69 Q C -1.735 174.314 176.000 0.080 0.000 0.924 69 Q CA -1.044 54.806 55.803 0.078 0.000 0.755 69 Q CB 3.354 32.138 28.738 0.077 0.000 1.470 69 Q HN -0.367 7.985 8.270 0.136 0.000 0.434 70 E N -0.319 119.916 120.200 0.059 0.000 2.418 70 E HA -0.013 nan 4.350 nan 0.000 0.261 70 E C -0.805 175.836 176.600 0.069 0.000 1.070 70 E CA -0.037 56.392 56.400 0.048 0.000 0.931 70 E CB 0.511 30.230 29.700 0.033 0.000 0.954 70 E HN 0.034 8.424 8.360 0.050 0.000 0.439 71 V N 1.291 121.234 119.914 0.049 0.000 2.583 71 V HA 0.058 nan 4.120 nan 0.000 0.287 71 V C 0.053 176.183 176.094 0.060 0.000 1.051 71 V CA -0.202 62.137 62.300 0.065 0.000 1.010 71 V CB 0.179 31.994 31.823 -0.013 0.000 0.988 71 V HN 0.252 8.455 8.190 0.022 0.000 0.478 72 R N 6.568 127.122 120.500 0.091 0.000 2.215 72 R HA 0.327 nan 4.340 nan 0.000 0.336 72 R C -1.951 174.396 176.300 0.078 0.000 0.996 72 R CA -1.857 54.288 56.100 0.075 0.000 0.847 72 R CB 0.659 31.008 30.300 0.083 0.000 1.127 72 R HN 0.397 8.747 8.270 0.133 0.000 0.465 73 A N 2.989 125.835 122.820 0.044 0.000 2.343 73 A HA 0.773 nan 4.320 nan 0.000 0.308 73 A C -1.943 175.654 177.584 0.021 0.000 1.092 73 A CA -0.716 51.337 52.037 0.028 0.000 0.751 73 A CB 1.978 20.961 19.000 -0.028 0.000 1.203 73 A HN 0.076 8.244 8.150 0.030 0.000 0.452 74 V N 2.987 122.925 119.914 0.039 0.000 2.950 74 V HA 0.238 nan 4.120 nan 0.000 0.295 74 V C -1.497 174.628 176.094 0.052 0.000 1.297 74 V CA -0.054 62.267 62.300 0.035 0.000 0.962 74 V CB 2.777 34.626 31.823 0.043 0.000 1.081 74 V HN 0.424 8.653 8.190 0.065 0.000 0.432 75 A N 7.770 130.611 122.820 0.035 0.000 2.154 75 A HA -0.236 nan 4.320 nan 0.000 0.274 75 A C -0.353 177.278 177.584 0.078 0.000 1.373 75 A CA 1.443 53.509 52.037 0.048 0.000 0.751 75 A CB -1.409 17.623 19.000 0.053 0.000 1.149 75 A HN 0.748 8.911 8.150 0.020 0.000 0.337 76 N N -5.851 112.888 118.700 0.065 0.000 2.753 76 N HA -0.396 nan 4.740 nan 0.000 0.251 76 N C -1.362 174.311 175.510 0.272 0.000 1.097 76 N CA 1.739 54.874 53.050 0.141 0.000 0.786 76 N CB -0.843 37.732 38.487 0.147 0.000 1.137 76 N HN 0.608 8.998 8.380 0.018 0.000 0.566 77 E N -2.671 117.663 120.200 0.224 0.000 2.356 77 E HA 0.677 nan 4.350 nan 0.000 0.275 77 E C -2.887 173.881 176.600 0.281 0.000 0.904 77 E CA -1.044 55.536 56.400 0.299 0.000 0.757 77 E CB 4.883 34.757 29.700 0.291 0.000 1.232 77 E HN -0.532 7.865 8.360 0.132 0.042 0.442 78 A N 1.178 124.213 122.820 0.358 0.000 2.486 78 A HA 1.022 nan 4.320 nan 0.000 0.300 78 A C -2.711 175.045 177.584 0.287 0.000 1.048 78 A CA -1.239 50.969 52.037 0.286 0.000 0.696 78 A CB 3.941 23.131 19.000 0.317 0.000 1.278 78 A HN 0.693 9.058 8.150 0.358 0.000 0.405 79 A N 1.351 124.320 122.820 0.249 0.000 2.414 79 A HA 1.190 nan 4.320 nan 0.000 0.306 79 A C -2.837 174.887 177.584 0.233 0.000 1.054 79 A CA -1.519 50.629 52.037 0.185 0.000 0.724 79 A CB 2.665 21.751 19.000 0.144 0.000 1.267 79 A HN 0.692 8.968 8.150 0.210 0.000 0.418 80 F N -2.362 117.600 119.950 0.020 0.000 2.641 80 F HA 0.543 nan 4.527 nan 0.000 0.308 80 F C -2.852 173.079 175.800 0.218 0.000 1.105 80 F CA -2.019 56.018 58.000 0.061 0.000 0.964 80 F CB 2.763 41.744 39.000 -0.032 0.000 1.294 80 F HN 0.352 8.400 8.300 -0.420 0.000 0.442 81 A N -0.175 122.843 122.820 0.330 0.000 2.305 81 A HA 0.895 nan 4.320 nan 0.000 0.322 81 A C -1.831 176.035 177.584 0.470 0.000 1.187 81 A CA -1.224 50.975 52.037 0.270 0.000 0.825 81 A CB 1.190 20.272 19.000 0.137 0.000 1.164 81 A HN 0.552 8.891 8.150 0.316 0.000 0.498 82 F N -1.325 118.700 119.950 0.124 0.000 2.831 82 F HA 0.802 nan 4.527 nan 0.000 0.318 82 F C -2.440 173.412 175.800 0.087 0.000 1.174 82 F CA -2.004 56.083 58.000 0.144 0.000 0.918 82 F CB 3.014 42.167 39.000 0.255 0.000 1.364 82 F HN -0.230 8.050 8.300 -0.033 0.000 0.475 83 I N -6.364 114.246 120.570 0.067 0.000 2.730 83 I HA 0.719 nan 4.170 nan 0.000 0.298 83 I C -2.212 173.960 176.117 0.090 0.000 1.089 83 I CA -1.836 59.425 61.300 -0.065 0.000 1.041 83 I CB 3.612 41.609 38.000 -0.005 0.000 1.235 83 I HN 0.233 8.620 8.210 0.295 0.000 0.423 84 V N 3.710 123.646 119.914 0.038 0.000 2.487 84 V HA 0.555 nan 4.120 nan 0.000 0.298 84 V C -0.941 175.238 176.094 0.142 0.000 1.028 84 V CA -1.601 60.793 62.300 0.157 0.000 0.860 84 V CB 1.393 33.323 31.823 0.178 0.000 0.991 84 V HN 0.594 8.743 8.190 -0.069 0.000 0.427 85 S N 6.328 122.117 115.700 0.149 0.000 2.513 85 S HA 1.034 nan 4.470 nan 0.000 0.299 85 S C -1.727 172.985 174.600 0.186 0.000 1.087 85 S CA -1.379 56.859 58.200 0.064 0.000 1.012 85 S CB 2.426 65.632 63.200 0.010 0.000 1.044 85 S HN 0.494 8.790 8.310 0.155 0.106 0.485 86 F N -1.037 118.931 119.950 0.031 0.000 2.693 86 F HA 0.562 nan 4.527 nan 0.000 0.309 86 F C -3.041 172.795 175.800 0.061 0.000 1.129 86 F CA -1.201 56.824 58.000 0.041 0.000 0.948 86 F CB 2.716 41.737 39.000 0.035 0.000 1.315 86 F HN 0.729 8.729 8.300 -0.500 0.000 0.447 87 E N 0.647 120.982 120.200 0.225 0.000 2.207 87 E HA 0.594 nan 4.350 nan 0.000 0.270 87 E C -2.268 174.537 176.600 0.342 0.000 0.927 87 E CA -2.187 54.301 56.400 0.147 0.000 0.799 87 E CB 3.740 33.488 29.700 0.080 0.000 1.172 87 E HN 0.443 8.983 8.360 0.300 0.000 0.404 88 Y N 5.485 125.857 120.300 0.121 0.000 2.313 88 Y HA 0.045 nan 4.550 nan 0.000 0.320 88 Y C -1.436 174.506 175.900 0.071 0.000 1.171 88 Y CA 0.719 58.898 58.100 0.132 0.000 1.093 88 Y CB 1.577 40.171 38.460 0.225 0.000 1.224 88 Y HN 0.509 8.789 8.280 0.171 0.103 0.421 89 Q N 6.625 126.066 119.800 -0.597 0.000 2.475 89 Q HA -0.420 nan 4.340 nan 0.000 0.280 89 Q C 0.059 175.959 176.000 -0.166 0.000 1.234 89 Q CA 1.084 56.637 55.803 -0.417 0.000 0.873 89 Q CB -2.576 25.879 28.738 -0.471 0.000 1.256 89 Q HN 1.003 8.917 8.270 -0.593 0.000 0.475 90 G N -3.474 105.264 108.800 -0.103 0.000 2.162 90 G HA2 -0.585 nan 3.960 nan 0.000 0.260 90 G HA3 -0.585 nan 3.960 nan 0.000 0.260 90 G C -1.997 172.888 174.900 -0.026 0.000 0.976 90 G CA 0.005 45.075 45.100 -0.050 0.000 0.655 90 G HN 0.119 8.506 8.290 -0.107 -0.161 0.533 91 R N 0.862 121.357 120.500 -0.008 0.000 2.387 91 R HA 0.273 nan 4.340 nan 0.000 0.314 91 R C -1.787 174.497 176.300 -0.026 0.000 0.958 91 R CA -1.240 54.860 56.100 -0.000 0.000 0.846 91 R CB 2.149 32.470 30.300 0.034 0.000 1.147 91 R HN -0.381 7.699 8.270 -0.007 0.186 0.447 92 K N 5.587 125.947 120.400 -0.067 0.000 2.227 92 K HA 0.449 nan 4.320 nan 0.000 0.280 92 K C -1.076 175.391 176.600 -0.222 0.000 1.041 92 K CA -0.967 55.239 56.287 -0.136 0.000 0.905 92 K CB 0.436 32.882 32.500 -0.090 0.000 1.068 92 K HN 0.421 8.641 8.250 -0.049 0.000 0.470 93 T N 5.924 120.192 114.554 -0.476 0.000 2.863 93 T HA 0.590 nan 4.350 nan 0.000 0.285 93 T C -1.803 172.603 174.700 -0.490 0.000 1.009 93 T CA -0.459 61.319 62.100 -0.537 0.000 0.989 93 T CB 2.600 70.991 68.868 -0.795 0.000 1.004 93 T HN 0.644 8.498 8.240 -0.643 0.000 0.455 94 V N 5.301 125.095 119.914 -0.201 0.000 2.443 94 V HA 0.640 nan 4.120 nan 0.000 0.293 94 V C -1.500 174.601 176.094 0.011 0.000 1.021 94 V CA -0.670 61.588 62.300 -0.070 0.000 0.848 94 V CB 1.858 33.679 31.823 -0.004 0.000 0.998 94 V HN 0.041 8.159 8.190 -0.121 0.000 0.424 95 V N 7.022 126.918 119.914 -0.030 0.000 2.427 95 V HA 0.629 nan 4.120 nan 0.000 0.286 95 V C -1.533 174.442 176.094 -0.198 0.000 1.034 95 V CA -1.840 60.383 62.300 -0.128 0.000 0.893 95 V CB 1.759 33.425 31.823 -0.261 0.000 0.982 95 V HN 1.010 9.192 8.190 -0.012 0.000 0.452 96 A N 7.685 130.421 122.820 -0.140 0.000 2.786 96 A HA 0.650 nan 4.320 nan 0.000 0.346 96 A C -3.021 174.430 177.584 -0.220 0.000 1.265 96 A CA -2.993 48.947 52.037 -0.162 0.000 0.858 96 A CB -0.451 18.583 19.000 0.056 0.000 1.118 96 A HN 0.606 8.714 8.150 -0.070 0.000 0.482 97 P HA 0.528 nan 4.420 nan 0.000 0.289 97 P C -1.992 175.158 177.300 -0.249 0.000 1.300 97 P CA -1.966 60.960 63.100 -0.291 0.000 0.828 97 P CB 1.533 33.008 31.700 -0.374 0.000 1.235 98 I N -1.612 118.936 120.570 -0.037 0.000 2.439 98 I HA 0.272 nan 4.170 nan 0.000 0.285 98 I C -1.672 174.431 176.117 -0.023 0.000 1.021 98 I CA -0.777 60.510 61.300 -0.021 0.000 1.091 98 I CB 2.924 40.922 38.000 -0.003 0.000 1.242 98 I HN 0.015 8.256 8.210 0.053 0.000 0.439 99 D N 8.728 128.974 120.400 -0.258 0.000 2.277 99 D HA 0.650 nan 4.640 nan 0.000 0.250 99 D C -2.018 174.108 176.300 -0.290 0.000 1.032 99 D CA -1.112 52.689 54.000 -0.331 0.000 0.947 99 D CB 2.350 42.712 40.800 -0.729 0.000 1.159 99 D HN 0.375 8.451 8.370 -0.491 0.000 0.460 100 H N 0.676 119.675 119.070 -0.117 0.000 2.924 100 H HA 0.507 nan 4.556 nan 0.000 0.333 100 H C -1.785 173.705 175.328 0.271 0.000 0.979 100 H CA -1.377 54.687 56.048 0.027 0.000 1.326 100 H CB 2.557 32.351 29.762 0.054 0.000 1.600 100 H HN 0.052 8.415 8.280 0.138 0.000 0.520 101 F N 5.333 125.119 119.950 -0.273 0.000 2.470 101 F HA 0.740 nan 4.527 nan 0.000 0.329 101 F C -1.622 173.909 175.800 -0.450 0.000 1.072 101 F CA -2.885 54.882 58.000 -0.388 0.000 0.989 101 F CB 2.798 41.594 39.000 -0.341 0.000 1.193 101 F HN 0.997 9.247 8.300 0.095 0.107 0.481 102 R N 0.433 120.769 120.500 -0.274 0.000 2.532 102 R HA 0.575 nan 4.340 nan 0.000 0.297 102 R C -1.986 174.194 176.300 -0.201 0.000 0.984 102 R CA -1.188 54.851 56.100 -0.102 0.000 0.884 102 R CB 3.435 33.678 30.300 -0.095 0.000 1.182 102 R HN 0.140 8.181 8.270 -0.381 0.000 0.442 103 F N 5.795 125.728 119.950 -0.029 0.000 2.440 103 F HA 0.578 nan 4.527 nan 0.000 0.328 103 F C -0.289 175.507 175.800 -0.007 0.000 1.070 103 F CA -1.371 56.613 58.000 -0.028 0.000 1.011 103 F CB 2.120 41.131 39.000 0.018 0.000 1.226 103 F HN 0.526 9.023 8.300 0.518 0.114 0.491 104 N N 0.604 119.405 118.700 0.169 0.000 2.566 104 N HA 0.305 nan 4.740 nan 0.000 0.299 104 N C 1.068 176.645 175.510 0.111 0.000 1.277 104 N CA -0.948 52.163 53.050 0.102 0.000 0.965 104 N CB 1.708 40.224 38.487 0.048 0.000 1.142 104 N HN 0.605 9.081 8.380 0.161 0.000 0.596 105 G N -1.971 106.867 108.800 0.064 0.000 2.422 105 G HA2 -0.287 nan 3.960 nan 0.000 0.218 105 G HA3 -0.287 nan 3.960 nan 0.000 0.218 105 G C 0.190 175.108 174.900 0.030 0.000 1.146 105 G CA 1.058 46.183 45.100 0.042 0.000 0.769 105 G HN 0.416 8.736 8.290 0.050 0.000 0.547 106 A N -0.030 122.811 122.820 0.035 0.000 2.239 106 A HA -0.033 nan 4.320 nan 0.000 0.209 106 A C 0.224 177.832 177.584 0.040 0.000 1.171 106 A CA 0.079 52.128 52.037 0.020 0.000 0.768 106 A CB -0.653 18.361 19.000 0.023 0.000 0.790 106 A HN -0.048 8.116 8.150 0.041 0.011 0.478 107 G N -3.955 104.918 108.800 0.121 0.000 2.143 107 G HA2 -0.351 nan 3.960 nan 0.000 0.249 107 G HA3 -0.351 nan 3.960 nan 0.000 0.249 107 G C -1.006 174.187 174.900 0.489 0.000 0.981 107 G CA 0.017 45.301 45.100 0.306 0.000 0.665 107 G HN -0.308 7.850 8.290 0.125 0.207 0.528 108 K N -1.327 119.208 120.400 0.224 0.000 2.123 108 K HA 0.604 nan 4.320 nan 0.000 0.248 108 K C -0.991 175.503 176.600 -0.175 0.000 0.969 108 K CA -1.594 54.718 56.287 0.042 0.000 0.882 108 K CB 1.684 34.183 32.500 -0.002 0.000 1.080 108 K HN -0.627 7.673 8.250 0.157 0.044 0.441 109 V N 1.359 120.957 119.914 -0.528 0.000 2.439 109 V HA 0.251 nan 4.120 nan 0.000 0.271 109 V C 0.894 176.753 176.094 -0.392 0.000 1.040 109 V CA 1.251 63.040 62.300 -0.853 0.000 1.002 109 V CB -1.197 29.713 31.823 -1.522 0.000 1.000 109 V HN 0.091 7.966 8.190 -0.525 0.000 0.477 110 V N 2.520 122.269 119.914 -0.274 0.000 2.992 110 V HA 0.344 nan 4.120 nan 0.000 0.250 110 V C -0.551 175.506 176.094 -0.063 0.000 1.090 110 V CA 0.762 63.003 62.300 -0.097 0.000 1.101 110 V CB 0.135 31.925 31.823 -0.056 0.000 0.743 110 V HN 0.668 8.652 8.190 -0.343 0.000 0.468 111 S N -2.095 113.525 115.700 -0.133 0.000 2.533 111 S HA 0.541 nan 4.470 nan 0.000 0.271 111 S C -2.586 171.959 174.600 -0.093 0.000 1.143 111 S CA -0.376 57.786 58.200 -0.064 0.000 0.891 111 S CB 3.005 66.180 63.200 -0.041 0.000 1.105 111 S HN -0.651 7.504 8.310 -0.258 0.000 0.468 112 M N 2.093 121.711 119.600 0.030 0.000 2.327 112 M HA 0.557 nan 4.480 nan 0.000 0.298 112 M C -2.416 173.976 176.300 0.153 0.000 1.065 112 M CA -0.552 54.833 55.300 0.141 0.000 0.916 112 M CB 4.495 37.245 32.600 0.251 0.000 1.630 112 M HN 0.603 8.918 8.290 0.042 0.000 0.442 113 R N 3.706 124.330 120.500 0.208 0.000 2.514 113 R HA 0.649 nan 4.340 nan 0.000 0.296 113 R C -2.179 174.249 176.300 0.212 0.000 1.012 113 R CA -1.187 55.020 56.100 0.179 0.000 0.897 113 R CB 3.403 33.814 30.300 0.184 0.000 1.184 113 R HN 0.361 8.785 8.270 0.257 0.000 0.440 114 A N 4.858 127.814 122.820 0.228 0.000 2.260 114 A HA 0.685 nan 4.320 nan 0.000 0.314 114 A C -2.413 175.341 177.584 0.282 0.000 1.257 114 A CA -1.588 50.637 52.037 0.314 0.000 0.871 114 A CB 1.519 20.794 19.000 0.459 0.000 1.166 114 A HN 0.868 9.134 8.150 0.192 0.000 0.522 115 L N 4.768 126.136 121.223 0.241 0.000 2.280 115 L HA 0.685 nan 4.340 nan 0.000 0.287 115 L C -2.361 174.658 176.870 0.247 0.000 1.023 115 L CA -0.911 54.015 54.840 0.143 0.000 0.819 115 L CB 1.360 43.461 42.059 0.069 0.000 1.212 115 L HN 0.253 8.612 8.230 0.216 0.000 0.420 116 F N 1.226 121.171 119.950 -0.009 0.000 2.708 116 F HA 0.492 nan 4.527 nan 0.000 0.309 116 F C -2.011 173.776 175.800 -0.023 0.000 1.120 116 F CA -1.271 56.713 58.000 -0.028 0.000 0.978 116 F CB 2.227 41.200 39.000 -0.045 0.000 1.283 116 F HN -0.286 7.874 8.300 -0.232 0.000 0.439 117 G N 0.210 108.967 108.800 -0.072 0.000 3.175 117 G HA2 0.418 nan 3.960 nan 0.000 0.255 117 G HA3 0.418 nan 3.960 nan 0.000 0.255 117 G C -0.476 174.412 174.900 -0.021 0.000 1.352 117 G CA -0.965 44.045 45.100 -0.149 0.000 1.037 117 G HN 0.302 9.009 8.290 0.078 -0.370 0.556 118 E N -0.410 119.765 120.200 -0.043 0.000 2.204 118 E HA -0.293 nan 4.350 nan 0.000 0.195 118 E C 2.219 178.786 176.600 -0.055 0.000 0.990 118 E CA 3.070 59.456 56.400 -0.024 0.000 0.821 118 E CB -0.031 29.653 29.700 -0.027 0.000 0.750 118 E HN 0.317 8.636 8.360 -0.067 0.000 0.477 119 K N -2.456 117.915 120.400 -0.049 0.000 2.504 119 K HA -0.155 nan 4.320 nan 0.000 0.195 119 K C 0.566 177.076 176.600 -0.150 0.000 1.036 119 K CA 0.867 57.116 56.287 -0.063 0.000 0.984 119 K CB -0.819 31.675 32.500 -0.010 0.000 0.788 119 K HN 0.145 8.346 8.250 -0.033 0.030 0.488 120 N N -1.724 116.899 118.700 -0.128 0.000 2.230 120 N HA 0.069 nan 4.740 nan 0.000 0.202 120 N C -1.576 173.718 175.510 -0.360 0.000 1.119 120 N CA 0.109 53.062 53.050 -0.161 0.000 0.851 120 N CB 1.330 39.877 38.487 0.101 0.000 0.990 120 N HN -0.105 8.060 8.380 -0.036 0.193 0.497 121 I N 0.119 120.445 120.570 -0.406 0.000 2.355 121 I HA 0.152 nan 4.170 nan 0.000 0.288 121 I C -1.138 174.711 176.117 -0.446 0.000 0.999 121 I CA -0.411 60.733 61.300 -0.260 0.000 1.163 121 I CB 0.982 38.965 38.000 -0.028 0.000 1.316 121 I HN -0.863 6.975 8.210 -0.336 0.171 0.454 122 H N 8.377 127.434 119.070 -0.022 0.000 2.736 122 H HA 0.332 nan 4.556 nan 0.000 0.271 122 H C -1.670 173.620 175.328 -0.063 0.000 1.184 122 H CA -1.548 54.480 56.048 -0.035 0.000 1.378 122 H CB -0.463 29.276 29.762 -0.040 0.000 1.428 122 H HN 0.589 8.827 8.280 -0.070 0.000 0.500 123 A N 3.695 126.526 122.820 0.019 0.000 2.337 123 A HA 0.552 nan 4.320 nan 0.000 0.331 123 A C -0.897 176.688 177.584 0.002 0.000 1.137 123 A CA -1.409 50.616 52.037 -0.019 0.000 0.807 123 A CB 1.675 20.658 19.000 -0.028 0.000 1.250 123 A HN 0.111 8.266 8.150 0.009 0.000 0.468 124 G N -0.329 108.466 108.800 -0.009 0.000 2.485 124 G HA2 -0.044 nan 3.960 nan 0.000 0.260 124 G HA3 -0.044 nan 3.960 nan 0.000 0.260 124 G C -0.733 174.171 174.900 0.007 0.000 1.459 124 G CA -0.646 44.453 45.100 -0.000 0.000 1.060 124 G HN 0.085 8.359 8.290 -0.027 0.000 0.546 125 A N 0.000 122.824 122.820 0.007 0.000 2.254 125 A HA 0.000 nan 4.320 nan 0.000 0.244 125 A CA 0.000 52.044 52.037 0.012 0.000 0.836 125 A CB 0.000 19.005 19.000 0.009 0.000 0.831 125 A HN 0.000 8.152 8.150 0.003 0.000 0.486