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 1qjg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVENPV 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 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 N N 7.748 126.436 118.700 -0.021 0.000 2.549 2 N HA 0.203 nan 4.740 nan 0.000 0.267 2 N C -0.214 175.264 175.510 -0.053 0.000 1.182 2 N CA -0.358 52.677 53.050 -0.025 0.000 1.019 2 N CB -0.500 37.964 38.487 -0.038 0.000 1.380 2 N HN 0.547 8.925 8.380 -0.004 0.000 0.505 3 T N 0.160 114.694 114.554 -0.033 0.000 2.899 3 T HA 0.402 nan 4.350 nan 0.000 0.295 3 T C -0.330 174.326 174.700 -0.073 0.000 1.033 3 T CA -2.244 59.833 62.100 -0.038 0.000 1.084 3 T CB 0.174 69.031 68.868 -0.018 0.000 0.979 3 T HN -0.362 7.853 8.240 -0.009 0.019 0.532 4 P HA -0.152 nan 4.420 nan 0.000 0.220 4 P C 1.533 178.771 177.300 -0.102 0.000 1.148 4 P CA 2.601 65.644 63.100 -0.095 0.000 0.803 4 P CB 0.052 31.718 31.700 -0.057 0.000 0.782 5 E N -2.926 117.237 120.200 -0.062 0.000 2.051 5 E HA -0.256 nan 4.350 nan 0.000 0.192 5 E C 2.312 178.880 176.600 -0.052 0.000 0.991 5 E CA 3.444 59.816 56.400 -0.048 0.000 0.799 5 E CB -0.955 28.733 29.700 -0.020 0.000 0.748 5 E HN 0.626 8.937 8.360 -0.045 0.023 0.449 6 H N 0.687 119.678 119.070 -0.132 0.000 2.389 6 H HA -0.150 nan 4.556 nan 0.000 0.299 6 H C 2.149 177.352 175.328 -0.209 0.000 1.081 6 H CA 3.070 59.034 56.048 -0.141 0.000 1.345 6 H CB 0.071 29.750 29.762 -0.138 0.000 1.393 6 H HN -0.553 7.671 8.280 0.043 0.082 0.520 7 M N -1.874 117.402 119.600 -0.540 0.000 2.229 7 M HA -0.329 nan 4.480 nan 0.000 0.264 7 M C 2.366 178.450 176.300 -0.360 0.000 1.063 7 M CA 4.108 58.965 55.300 -0.739 0.000 1.114 7 M CB -0.071 32.049 32.600 -0.800 0.000 1.387 7 M HN -0.232 7.855 8.290 -0.337 0.000 0.420 8 T N 1.868 116.271 114.554 -0.251 0.000 2.812 8 T HA -0.219 nan 4.350 nan 0.000 0.264 8 T C 1.415 176.009 174.700 -0.177 0.000 1.042 8 T CA 4.783 66.773 62.100 -0.183 0.000 1.140 8 T CB -0.551 68.241 68.868 -0.128 0.000 0.870 8 T HN -0.226 7.860 8.240 -0.232 0.015 0.445 9 A N 1.113 123.835 122.820 -0.164 0.000 1.902 9 A HA -0.210 nan 4.320 nan 0.000 0.217 9 A C 1.704 179.216 177.584 -0.120 0.000 1.181 9 A CA 3.263 55.229 52.037 -0.119 0.000 0.623 9 A CB -0.895 18.061 19.000 -0.073 0.000 0.818 9 A HN -0.363 7.682 8.150 -0.175 0.000 0.443 10 V N -0.961 118.851 119.914 -0.169 0.000 2.343 10 V HA -0.444 nan 4.120 nan 0.000 0.247 10 V C 1.911 177.988 176.094 -0.028 0.000 1.051 10 V CA 4.752 67.010 62.300 -0.069 0.000 1.036 10 V CB -0.713 31.110 31.823 0.001 0.000 0.654 10 V HN -0.296 7.725 8.190 -0.283 0.000 0.451 11 V N -0.748 119.088 119.914 -0.130 0.000 2.392 11 V HA -0.537 nan 4.120 nan 0.000 0.249 11 V C 2.076 177.986 176.094 -0.306 0.000 1.059 11 V CA 4.311 66.390 62.300 -0.368 0.000 1.051 11 V CB -0.865 30.555 31.823 -0.672 0.000 0.658 11 V HN -0.455 7.582 8.190 -0.140 0.069 0.455 12 Q N -1.862 117.812 119.800 -0.210 0.000 2.172 12 Q HA -0.307 nan 4.340 nan 0.000 0.200 12 Q C 2.660 178.610 176.000 -0.084 0.000 0.964 12 Q CA 3.446 59.158 55.803 -0.152 0.000 0.855 12 Q CB -0.293 28.374 28.738 -0.119 0.000 0.918 12 Q HN -0.150 7.911 8.270 -0.192 0.095 0.444 13 R N 0.150 120.623 120.500 -0.046 0.000 2.115 13 R HA -0.299 nan 4.340 nan 0.000 0.230 13 R C 2.299 178.610 176.300 0.019 0.000 1.111 13 R CA 3.484 59.577 56.100 -0.013 0.000 0.976 13 R CB -0.119 30.183 30.300 0.003 0.000 0.870 13 R HN 0.160 8.311 8.270 -0.055 0.086 0.445 14 Y N 0.858 121.099 120.300 -0.097 0.000 2.145 14 Y HA -0.390 nan 4.550 nan 0.000 0.286 14 Y C 1.813 177.668 175.900 -0.075 0.000 1.145 14 Y CA 3.657 61.719 58.100 -0.063 0.000 1.148 14 Y CB -0.043 38.420 38.460 0.006 0.000 0.981 14 Y HN 0.115 8.364 8.280 0.113 0.099 0.507 15 V N -1.515 118.307 119.914 -0.153 0.000 2.427 15 V HA -0.517 nan 4.120 nan 0.000 0.248 15 V C 1.942 177.955 176.094 -0.135 0.000 1.051 15 V CA 3.916 66.097 62.300 -0.199 0.000 1.048 15 V CB -1.264 30.462 31.823 -0.163 0.000 0.666 15 V HN -0.388 7.756 8.190 -0.076 0.000 0.456 16 A N -1.337 121.424 122.820 -0.098 0.000 1.873 16 A HA -0.283 nan 4.320 nan 0.000 0.215 16 A C 1.711 179.251 177.584 -0.073 0.000 1.186 16 A CA 3.305 55.303 52.037 -0.066 0.000 0.616 16 A CB -0.765 18.207 19.000 -0.047 0.000 0.823 16 A HN -0.063 8.033 8.150 -0.090 0.000 0.442 17 A N -0.743 122.023 122.820 -0.089 0.000 1.877 17 A HA -0.257 nan 4.320 nan 0.000 0.216 17 A C 1.866 179.379 177.584 -0.118 0.000 1.186 17 A CA 2.999 54.983 52.037 -0.088 0.000 0.620 17 A CB -0.719 18.232 19.000 -0.082 0.000 0.822 17 A HN 0.160 8.151 8.150 -0.087 0.106 0.443 18 L N -2.269 118.834 121.223 -0.200 0.000 2.083 18 L HA -0.371 nan 4.340 nan 0.000 0.209 18 L C 1.318 178.143 176.870 -0.074 0.000 1.083 18 L CA 2.910 57.642 54.840 -0.180 0.000 0.752 18 L CB -0.333 41.535 42.059 -0.319 0.000 0.899 18 L HN -0.328 7.738 8.230 -0.273 0.000 0.433 19 N N -2.388 116.276 118.700 -0.060 0.000 2.142 19 N HA -0.220 nan 4.740 nan 0.000 0.186 19 N C 1.724 177.226 175.510 -0.013 0.000 1.023 19 N CA 2.610 55.650 53.050 -0.016 0.000 0.852 19 N CB 0.502 38.981 38.487 -0.013 0.000 0.998 19 N HN -0.444 7.805 8.380 -0.087 0.080 0.424 20 A N -3.350 119.455 122.820 -0.026 0.000 2.168 20 A HA 0.051 nan 4.320 nan 0.000 0.215 20 A C 0.761 178.334 177.584 -0.017 0.000 1.152 20 A CA 0.802 52.828 52.037 -0.018 0.000 0.716 20 A CB 0.179 19.166 19.000 -0.022 0.000 0.794 20 A HN -0.147 7.979 8.150 -0.040 0.000 0.465 21 G N -0.847 107.937 108.800 -0.026 0.000 2.198 21 G HA2 -0.317 nan 3.960 nan 0.000 0.257 21 G HA3 -0.317 nan 3.960 nan 0.000 0.257 21 G C -0.764 174.122 174.900 -0.024 0.000 1.042 21 G CA -0.028 45.059 45.100 -0.022 0.000 0.791 21 G HN -0.445 7.648 8.290 -0.036 0.176 0.502 22 D N 0.415 120.794 120.400 -0.035 0.000 2.517 22 D HA 0.195 nan 4.640 nan 0.000 0.220 22 D C 0.206 176.486 176.300 -0.033 0.000 1.158 22 D CA -1.962 52.022 54.000 -0.028 0.000 0.992 22 D CB -0.454 40.330 40.800 -0.027 0.000 1.058 22 D HN 0.072 8.292 8.370 -0.046 0.122 0.516 23 L N 4.429 125.642 121.223 -0.018 0.000 2.081 23 L HA -0.325 nan 4.340 nan 0.000 0.212 23 L C 0.754 177.627 176.870 0.005 0.000 1.080 23 L CA 3.121 57.958 54.840 -0.005 0.000 0.754 23 L CB 0.199 42.270 42.059 0.020 0.000 0.893 23 L HN -0.403 7.786 8.230 -0.011 0.035 0.433 24 D N -2.578 117.827 120.400 0.009 0.000 2.149 24 D HA -0.194 nan 4.640 nan 0.000 0.201 24 D C 2.276 178.589 176.300 0.022 0.000 0.972 24 D CA 3.884 57.896 54.000 0.021 0.000 0.835 24 D CB -0.289 40.521 40.800 0.017 0.000 0.966 24 D HN -0.223 8.135 8.370 0.004 0.015 0.476 25 G N -0.674 108.130 108.800 0.007 0.000 2.432 25 G HA2 -0.207 nan 3.960 nan 0.000 0.219 25 G HA3 -0.207 nan 3.960 nan 0.000 0.219 25 G C 1.086 175.997 174.900 0.019 0.000 1.135 25 G CA 1.681 46.787 45.100 0.009 0.000 0.767 25 G HN -0.648 7.877 8.290 -0.002 -0.236 0.550 26 I N 0.734 121.304 120.570 0.000 0.000 2.233 26 I HA -0.351 nan 4.170 nan 0.000 0.243 26 I C 2.152 178.364 176.117 0.159 0.000 1.093 26 I CA 3.471 64.786 61.300 0.025 0.000 1.380 26 I CB 0.118 38.007 38.000 -0.185 0.000 1.067 26 I HN -0.517 7.574 8.210 -0.024 0.104 0.413 27 V N -0.113 119.879 119.914 0.130 0.000 2.594 27 V HA -0.393 nan 4.120 nan 0.000 0.253 27 V C 2.013 178.236 176.094 0.214 0.000 1.069 27 V CA 3.732 66.160 62.300 0.214 0.000 1.082 27 V CB -1.514 30.378 31.823 0.117 0.000 0.680 27 V HN -0.337 7.888 8.190 0.058 0.000 0.469 28 A N -0.355 122.536 122.820 0.118 0.000 2.019 28 A HA -0.229 nan 4.320 nan 0.000 0.219 28 A C 1.755 179.368 177.584 0.048 0.000 1.164 28 A CA 3.051 55.134 52.037 0.076 0.000 0.644 28 A CB -0.727 18.300 19.000 0.046 0.000 0.805 28 A HN -0.148 8.035 8.150 0.091 0.022 0.449 29 L N -3.918 117.305 121.223 0.000 0.000 2.217 29 L HA -0.134 nan 4.340 nan 0.000 0.211 29 L C 0.092 176.761 176.870 -0.336 0.000 1.107 29 L CA 1.012 55.738 54.840 -0.190 0.000 0.783 29 L CB -0.845 41.005 42.059 -0.348 0.000 0.919 29 L HN -0.570 7.547 8.230 0.053 0.145 0.442 30 F N -2.374 117.512 119.950 -0.107 0.000 2.370 30 F HA 0.065 nan 4.527 nan 0.000 0.324 30 F C -0.842 174.910 175.800 -0.079 0.000 1.116 30 F CA -0.546 57.372 58.000 -0.137 0.000 1.123 30 F CB 0.815 39.747 39.000 -0.113 0.000 1.238 30 F HN -0.791 7.612 8.300 0.221 0.029 0.536 31 A N 1.068 123.954 122.820 0.109 0.000 2.322 31 A HA 0.114 nan 4.320 nan 0.000 0.269 31 A C 0.548 178.176 177.584 0.073 0.000 1.094 31 A CA -0.914 51.159 52.037 0.061 0.000 0.807 31 A CB 0.333 19.348 19.000 0.025 0.000 1.047 31 A HN 0.629 8.840 8.150 0.101 0.000 0.487 32 D N 2.242 122.670 120.400 0.047 0.000 2.190 32 D HA -0.310 nan 4.640 nan 0.000 0.200 32 D C 0.393 176.703 176.300 0.018 0.000 0.992 32 D CA 3.309 57.329 54.000 0.033 0.000 0.854 32 D CB -0.186 40.627 40.800 0.023 0.000 0.936 32 D HN 0.514 8.908 8.370 0.039 0.000 0.462 33 D N -5.480 114.930 120.400 0.016 0.000 2.342 33 D HA 0.012 nan 4.640 nan 0.000 0.221 33 D C -0.885 175.415 176.300 0.000 0.000 1.101 33 D CA -0.656 53.347 54.000 0.004 0.000 0.837 33 D CB -0.630 40.173 40.800 0.004 0.000 0.938 33 D HN -0.436 7.921 8.370 0.021 0.025 0.508 34 A N 1.045 123.874 122.820 0.015 0.000 2.425 34 A HA 0.086 nan 4.320 nan 0.000 0.242 34 A C -1.333 176.227 177.584 -0.038 0.000 1.077 34 A CA 0.769 52.819 52.037 0.022 0.000 0.781 34 A CB 0.927 20.017 19.000 0.151 0.000 1.020 34 A HN -0.035 7.939 8.150 0.031 0.194 0.494 35 T N -3.787 110.742 114.554 -0.042 0.000 2.924 35 T HA 0.756 nan 4.350 nan 0.000 0.291 35 T C -1.400 173.240 174.700 -0.100 0.000 1.045 35 T CA -2.295 59.757 62.100 -0.080 0.000 1.015 35 T CB 2.417 71.252 68.868 -0.055 0.000 1.103 35 T HN -0.063 8.168 8.240 -0.015 0.000 0.496 36 V N 0.952 120.774 119.914 -0.153 0.000 2.525 36 V HA 0.437 nan 4.120 nan 0.000 0.299 36 V C -2.255 173.717 176.094 -0.203 0.000 1.034 36 V CA -0.359 61.837 62.300 -0.173 0.000 0.863 36 V CB 2.883 34.531 31.823 -0.292 0.000 0.999 36 V HN 0.586 8.677 8.190 -0.165 0.000 0.423 37 E N 9.144 129.272 120.200 -0.121 0.000 2.183 37 E HA 0.367 nan 4.350 nan 0.000 0.250 37 E C -2.595 173.940 176.600 -0.108 0.000 0.901 37 E CA -1.734 54.589 56.400 -0.128 0.000 0.741 37 E CB 1.890 31.553 29.700 -0.061 0.000 1.182 37 E HN 0.232 8.566 8.360 -0.044 0.000 0.425 38 N N 6.749 125.315 118.700 -0.224 0.000 2.577 38 N HA 0.355 nan 4.740 nan 0.000 0.275 38 N C -2.812 172.642 175.510 -0.093 0.000 1.091 38 N CA -3.272 49.719 53.050 -0.098 0.000 0.843 38 N CB 1.960 40.350 38.487 -0.160 0.000 1.295 38 N HN 0.185 8.351 8.380 -0.356 0.000 0.530 39 P HA 0.326 nan 4.420 nan 0.000 0.280 39 P C -0.977 176.204 177.300 -0.198 0.000 1.272 39 P CA -1.393 61.548 63.100 -0.265 0.000 0.819 39 P CB 1.564 32.784 31.700 -0.799 0.000 1.122 40 V N 0.669 120.483 119.914 -0.167 0.000 2.584 40 V HA -0.429 nan 4.120 nan 0.000 0.303 40 V C 0.701 176.716 176.094 -0.131 0.000 1.035 40 V CA 2.366 64.601 62.300 -0.109 0.000 1.172 40 V CB -1.598 30.178 31.823 -0.078 0.000 0.896 40 V HN 0.095 8.179 8.190 -0.177 0.000 0.486 41 G N 7.465 116.205 108.800 -0.099 0.000 2.307 41 G HA2 -0.205 nan 3.960 nan 0.000 0.210 41 G HA3 -0.205 nan 3.960 nan 0.000 0.210 41 G C -0.830 174.016 174.900 -0.089 0.000 1.005 41 G CA -0.082 44.963 45.100 -0.092 0.000 0.634 41 G HN 0.725 9.348 8.290 -0.083 -0.383 0.496 42 S N 2.666 118.302 115.700 -0.106 0.000 2.681 42 S HA 0.104 nan 4.470 nan 0.000 0.270 42 S C -0.335 174.207 174.600 -0.097 0.000 1.209 42 S CA -0.282 57.858 58.200 -0.100 0.000 0.988 42 S CB 1.436 64.565 63.200 -0.117 0.000 1.006 42 S HN -0.363 7.803 8.310 -0.123 0.069 0.558 43 E N 0.748 120.894 120.200 -0.090 0.000 2.366 43 E HA 0.078 nan 4.350 nan 0.000 0.266 43 E C -1.403 175.128 176.600 -0.116 0.000 1.015 43 E CA -1.723 54.625 56.400 -0.086 0.000 0.906 43 E CB -0.100 29.558 29.700 -0.070 0.000 0.979 43 E HN 0.241 8.552 8.360 -0.083 0.000 0.443 44 P HA 0.057 nan 4.420 nan 0.000 0.275 44 P C -1.046 176.173 177.300 -0.135 0.000 1.227 44 P CA -0.412 62.610 63.100 -0.130 0.000 0.781 44 P CB 0.732 32.377 31.700 -0.092 0.000 0.906 45 R N 2.343 122.735 120.500 -0.181 0.000 2.404 45 R HA 0.306 nan 4.340 nan 0.000 0.291 45 R C -0.815 175.410 176.300 -0.126 0.000 1.025 45 R CA -1.355 54.653 56.100 -0.153 0.000 0.991 45 R CB 1.188 31.370 30.300 -0.197 0.000 1.053 45 R HN 0.546 8.677 8.270 -0.232 0.000 0.479 46 S N 0.867 116.513 115.700 -0.089 0.000 2.513 46 S HA 0.673 nan 4.470 nan 0.000 0.299 46 S C -0.946 173.618 174.600 -0.059 0.000 1.087 46 S CA -0.892 57.265 58.200 -0.072 0.000 1.012 46 S CB 2.377 65.546 63.200 -0.051 0.000 1.044 46 S HN 0.303 8.568 8.310 -0.076 0.000 0.485 47 G N 4.195 112.962 108.800 -0.055 0.000 2.785 47 G HA2 -0.427 nan 3.960 nan 0.000 0.685 47 G HA3 -0.427 nan 3.960 nan 0.000 0.685 47 G C 0.304 175.176 174.900 -0.046 0.000 1.480 47 G CA -0.094 44.984 45.100 -0.037 0.000 0.915 47 G HN 0.505 8.760 8.290 -0.059 0.000 0.576 48 T N 2.779 117.319 114.554 -0.022 0.000 2.624 48 T HA -0.499 nan 4.350 nan 0.000 0.268 48 T C 1.639 176.336 174.700 -0.005 0.000 1.041 48 T CA 5.297 67.391 62.100 -0.010 0.000 1.159 48 T CB -0.273 68.604 68.868 0.015 0.000 0.863 48 T HN 0.059 8.295 8.240 -0.008 0.000 0.434 49 A N 0.774 123.593 122.820 -0.002 0.000 1.873 49 A HA -0.342 nan 4.320 nan 0.000 0.218 49 A C 1.692 179.280 177.584 0.005 0.000 1.193 49 A CA 3.155 55.195 52.037 0.005 0.000 0.629 49 A CB -0.772 18.229 19.000 0.001 0.000 0.826 49 A HN 0.207 8.355 8.150 -0.004 0.000 0.447 50 A N -1.779 121.035 122.820 -0.010 0.000 1.933 50 A HA -0.264 nan 4.320 nan 0.000 0.218 50 A C 2.436 180.023 177.584 0.005 0.000 1.175 50 A CA 2.685 54.716 52.037 -0.010 0.000 0.628 50 A CB -0.838 18.140 19.000 -0.036 0.000 0.814 50 A HN -0.201 7.938 8.150 -0.018 0.000 0.444 51 I N -1.268 119.286 120.570 -0.026 0.000 2.163 51 I HA -0.596 nan 4.170 nan 0.000 0.240 51 I C 1.580 177.782 176.117 0.143 0.000 1.081 51 I CA 4.009 65.302 61.300 -0.011 0.000 1.353 51 I CB -0.279 37.610 38.000 -0.185 0.000 1.054 51 I HN -0.539 7.640 8.210 -0.051 0.000 0.407 52 R N -0.402 120.160 120.500 0.103 0.000 2.117 52 R HA -0.478 nan 4.340 nan 0.000 0.243 52 R C 2.328 178.693 176.300 0.107 0.000 1.143 52 R CA 3.905 60.083 56.100 0.129 0.000 0.968 52 R CB -0.314 30.029 30.300 0.070 0.000 0.863 52 R HN 0.215 8.512 8.270 0.044 0.000 0.444 53 E N -1.725 118.516 120.200 0.070 0.000 2.106 53 E HA -0.282 nan 4.350 nan 0.000 0.192 53 E C 2.276 178.892 176.600 0.027 0.000 0.984 53 E CA 2.591 59.015 56.400 0.040 0.000 0.806 53 E CB -0.521 29.198 29.700 0.030 0.000 0.750 53 E HN -0.306 8.015 8.360 0.058 0.074 0.458 54 F N 2.321 122.213 119.950 -0.098 0.000 2.102 54 F HA -0.391 nan 4.527 nan 0.000 0.298 54 F C 1.827 177.490 175.800 -0.228 0.000 1.105 54 F CA 3.516 61.393 58.000 -0.205 0.000 1.239 54 F CB -0.027 38.771 39.000 -0.336 0.000 0.991 54 F HN -0.251 8.044 8.300 0.153 0.097 0.474 55 Y N -2.441 117.742 120.300 -0.196 0.000 2.314 55 Y HA -0.435 nan 4.550 nan 0.000 0.293 55 Y C 1.978 177.754 175.900 -0.207 0.000 1.129 55 Y CA 3.547 61.498 58.100 -0.249 0.000 1.201 55 Y CB -0.914 37.524 38.460 -0.038 0.000 0.999 55 Y HN -0.029 8.278 8.280 0.046 0.000 0.541 56 A N -0.702 122.116 122.820 -0.004 0.000 1.902 56 A HA -0.459 nan 4.320 nan 0.000 0.217 56 A C 1.659 179.183 177.584 -0.099 0.000 1.181 56 A CA 3.163 55.182 52.037 -0.030 0.000 0.623 56 A CB -0.965 18.028 19.000 -0.012 0.000 0.818 56 A HN 0.079 8.247 8.150 0.029 0.000 0.443 57 N N -2.639 115.962 118.700 -0.165 0.000 2.216 57 N HA -0.196 nan 4.740 nan 0.000 0.183 57 N C 2.596 177.951 175.510 -0.260 0.000 1.017 57 N CA 3.062 55.998 53.050 -0.190 0.000 0.861 57 N CB 0.119 38.501 38.487 -0.176 0.000 0.986 57 N HN -0.480 7.792 8.380 -0.180 0.000 0.428 58 S N 1.054 116.526 115.700 -0.381 0.000 2.423 58 S HA -0.198 nan 4.470 nan 0.000 0.231 58 S C 1.670 176.136 174.600 -0.222 0.000 1.014 58 S CA 3.413 61.386 58.200 -0.378 0.000 0.965 58 S CB 0.166 63.036 63.200 -0.550 0.000 0.785 58 S HN -0.359 7.587 8.310 -0.485 0.073 0.495 59 L N -1.430 119.707 121.223 -0.143 0.000 2.688 59 L HA 0.019 nan 4.340 nan 0.000 0.234 59 L C 0.424 177.239 176.870 -0.092 0.000 1.192 59 L CA 0.162 54.951 54.840 -0.085 0.000 0.984 59 L CB -0.921 41.120 42.059 -0.031 0.000 1.232 59 L HN -0.097 8.025 8.230 -0.140 0.024 0.465 60 K N -1.033 119.287 120.400 -0.134 0.000 2.288 60 K HA -0.125 nan 4.320 nan 0.000 0.201 60 K C -0.380 176.161 176.600 -0.099 0.000 1.048 60 K CA 1.225 57.444 56.287 -0.114 0.000 0.956 60 K CB 0.404 32.820 32.500 -0.139 0.000 0.746 60 K HN -0.430 7.630 8.250 -0.178 0.084 0.461 61 L N 0.042 121.189 121.223 -0.127 0.000 2.346 61 L HA 0.376 nan 4.340 nan 0.000 0.274 61 L C -2.232 174.626 176.870 -0.020 0.000 1.007 61 L CA -2.865 51.935 54.840 -0.065 0.000 0.818 61 L CB 1.069 43.062 42.059 -0.109 0.000 1.284 61 L HN -0.680 7.418 8.230 -0.176 0.027 0.424 62 P HA -0.012 nan 4.420 nan 0.000 0.265 62 P C -2.080 175.272 177.300 0.087 0.000 1.193 62 P CA 0.186 63.315 63.100 0.048 0.000 0.765 62 P CB 0.294 32.028 31.700 0.056 0.000 0.823 63 L N 1.179 122.445 121.223 0.073 0.000 2.346 63 L HA 0.516 nan 4.340 nan 0.000 0.274 63 L C -0.997 175.926 176.870 0.088 0.000 1.007 63 L CA -1.578 53.328 54.840 0.111 0.000 0.818 63 L CB 2.575 44.690 42.059 0.093 0.000 1.284 63 L HN 0.064 8.321 8.230 0.045 0.000 0.424 64 A N 3.050 125.931 122.820 0.101 0.000 2.287 64 A HA 0.427 nan 4.320 nan 0.000 0.317 64 A C -1.998 175.642 177.584 0.094 0.000 1.220 64 A CA -1.253 50.829 52.037 0.075 0.000 0.835 64 A CB 1.422 20.458 19.000 0.060 0.000 1.180 64 A HN 0.576 8.803 8.150 0.129 0.000 0.500 65 V N 4.013 123.984 119.914 0.094 0.000 2.540 65 V HA 0.561 nan 4.120 nan 0.000 0.302 65 V C -1.117 175.057 176.094 0.135 0.000 1.035 65 V CA -0.690 61.702 62.300 0.152 0.000 0.873 65 V CB 1.287 33.205 31.823 0.157 0.000 0.992 65 V HN -0.016 8.524 8.190 0.067 -0.310 0.428 66 E N 4.905 125.217 120.200 0.186 0.000 2.331 66 E HA 0.354 nan 4.350 nan 0.000 0.275 66 E C -1.557 175.176 176.600 0.220 0.000 0.895 66 E CA -1.975 54.512 56.400 0.145 0.000 0.753 66 E CB 4.494 34.250 29.700 0.094 0.000 1.216 66 E HN -0.037 8.466 8.360 0.239 0.000 0.434 67 L N 2.165 123.484 121.223 0.159 0.000 2.416 67 L HA 0.096 nan 4.340 nan 0.000 0.272 67 L C 0.664 177.625 176.870 0.152 0.000 1.161 67 L CA 0.999 55.953 54.840 0.189 0.000 0.845 67 L CB 0.087 42.190 42.059 0.073 0.000 1.119 67 L HN 0.347 8.631 8.230 0.090 0.000 0.464 68 T N 0.475 115.134 114.554 0.176 0.000 3.040 68 T HA 0.152 nan 4.350 nan 0.000 0.250 68 T C 0.277 175.032 174.700 0.091 0.000 1.058 68 T CA -0.040 62.127 62.100 0.111 0.000 0.988 68 T CB 0.642 69.568 68.868 0.097 0.000 0.993 68 T HN 0.545 8.820 8.240 0.247 0.113 0.519 69 Q N -0.267 119.598 119.800 0.108 0.000 2.707 69 Q HA 0.223 nan 4.340 nan 0.000 0.307 69 Q C -1.739 174.308 176.000 0.079 0.000 0.934 69 Q CA -1.087 54.766 55.803 0.083 0.000 0.753 69 Q CB 3.419 32.209 28.738 0.088 0.000 1.478 69 Q HN -0.333 7.977 8.270 0.142 0.045 0.458 70 E N 0.051 120.286 120.200 0.059 0.000 2.390 70 E HA 0.058 nan 4.350 nan 0.000 0.261 70 E C -1.121 175.515 176.600 0.060 0.000 1.076 70 E CA -0.303 56.122 56.400 0.042 0.000 0.905 70 E CB 0.701 30.419 29.700 0.029 0.000 0.984 70 E HN -0.007 8.385 8.360 0.053 0.000 0.427 71 V N 1.594 121.526 119.914 0.029 0.000 2.530 71 V HA 0.050 nan 4.120 nan 0.000 0.282 71 V C -0.017 176.104 176.094 0.045 0.000 1.048 71 V CA -0.050 62.273 62.300 0.039 0.000 0.997 71 V CB -0.203 31.589 31.823 -0.052 0.000 0.987 71 V HN 0.338 8.528 8.190 0.000 0.000 0.477 72 R N 6.898 127.447 120.500 0.082 0.000 2.207 72 R HA 0.334 nan 4.340 nan 0.000 0.334 72 R C -1.971 174.368 176.300 0.065 0.000 1.013 72 R CA -1.646 54.495 56.100 0.068 0.000 0.858 72 R CB 1.049 31.399 30.300 0.085 0.000 1.094 72 R HN 0.595 8.942 8.270 0.128 0.000 0.457 73 A N 2.873 125.709 122.820 0.027 0.000 2.353 73 A HA 0.793 nan 4.320 nan 0.000 0.299 73 A C -2.002 175.582 177.584 0.000 0.000 1.089 73 A CA -0.588 51.450 52.037 0.002 0.000 0.736 73 A CB 1.993 20.956 19.000 -0.062 0.000 1.195 73 A HN 0.059 8.219 8.150 0.017 0.000 0.447 74 V N 2.728 122.652 119.914 0.018 0.000 3.167 74 V HA 0.317 nan 4.120 nan 0.000 0.293 74 V C -1.419 174.696 176.094 0.036 0.000 1.379 74 V CA -0.317 61.995 62.300 0.020 0.000 1.019 74 V CB 3.010 34.853 31.823 0.034 0.000 1.115 74 V HN 0.359 8.572 8.190 0.040 0.000 0.442 75 A N 6.916 129.752 122.820 0.027 0.000 2.462 75 A HA -0.263 nan 4.320 nan 0.000 0.294 75 A C -0.631 176.990 177.584 0.062 0.000 1.461 75 A CA 1.601 53.662 52.037 0.040 0.000 0.765 75 A CB -1.613 17.418 19.000 0.051 0.000 1.071 75 A HN 0.702 8.861 8.150 0.014 0.000 0.401 76 N N -7.410 111.317 118.700 0.044 0.000 2.800 76 N HA -0.398 nan 4.740 nan 0.000 0.250 76 N C -1.368 174.271 175.510 0.215 0.000 1.078 76 N CA 1.635 54.746 53.050 0.102 0.000 0.804 76 N CB -0.835 37.726 38.487 0.124 0.000 1.135 76 N HN 0.492 8.872 8.380 0.001 0.000 0.565 77 E N -2.201 118.102 120.200 0.171 0.000 2.343 77 E HA 0.777 nan 4.350 nan 0.000 0.270 77 E C -2.805 173.910 176.600 0.192 0.000 0.895 77 E CA -1.226 55.304 56.400 0.217 0.000 0.767 77 E CB 4.823 34.666 29.700 0.239 0.000 1.248 77 E HN -0.173 8.096 8.360 0.101 0.151 0.440 78 A N 0.506 123.458 122.820 0.219 0.000 2.486 78 A HA 1.023 nan 4.320 nan 0.000 0.300 78 A C -2.632 175.070 177.584 0.197 0.000 1.048 78 A CA -1.271 50.886 52.037 0.200 0.000 0.696 78 A CB 3.848 22.993 19.000 0.241 0.000 1.278 78 A HN 0.757 8.990 8.150 0.139 0.000 0.405 79 A N 1.286 124.237 122.820 0.219 0.000 2.414 79 A HA 1.179 nan 4.320 nan 0.000 0.306 79 A C -2.850 174.880 177.584 0.244 0.000 1.054 79 A CA -1.521 50.627 52.037 0.186 0.000 0.724 79 A CB 2.753 21.868 19.000 0.192 0.000 1.267 79 A HN 0.937 9.202 8.150 0.191 0.000 0.418 80 F N -2.556 117.410 119.950 0.027 0.000 2.665 80 F HA 0.500 nan 4.527 nan 0.000 0.308 80 F C -2.993 172.935 175.800 0.214 0.000 1.112 80 F CA -1.572 56.458 58.000 0.048 0.000 0.972 80 F CB 2.835 41.788 39.000 -0.078 0.000 1.295 80 F HN 0.348 8.474 8.300 -0.290 0.000 0.440 81 A N 0.101 123.154 122.820 0.388 0.000 2.292 81 A HA 0.863 nan 4.320 nan 0.000 0.319 81 A C -1.821 176.077 177.584 0.525 0.000 1.206 81 A CA -1.236 51.007 52.037 0.343 0.000 0.835 81 A CB 0.978 20.088 19.000 0.183 0.000 1.164 81 A HN 0.548 8.914 8.150 0.359 0.000 0.505 82 F N -0.544 119.501 119.950 0.158 0.000 2.831 82 F HA 0.872 nan 4.527 nan 0.000 0.318 82 F C -2.263 173.600 175.800 0.106 0.000 1.174 82 F CA -2.024 56.073 58.000 0.163 0.000 0.918 82 F CB 3.451 42.614 39.000 0.272 0.000 1.364 82 F HN -0.197 8.208 8.300 0.175 0.000 0.475 83 I N -4.808 115.772 120.570 0.017 0.000 2.647 83 I HA 0.593 nan 4.170 nan 0.000 0.295 83 I C -2.200 173.911 176.117 -0.011 0.000 1.078 83 I CA -2.074 59.153 61.300 -0.122 0.000 1.048 83 I CB 3.096 41.078 38.000 -0.029 0.000 1.239 83 I HN 0.334 8.703 8.210 0.265 0.000 0.421 84 V N 4.735 124.604 119.914 -0.074 0.000 2.407 84 V HA 0.553 nan 4.120 nan 0.000 0.291 84 V C -1.215 174.910 176.094 0.053 0.000 1.018 84 V CA -1.418 60.916 62.300 0.057 0.000 0.842 84 V CB 0.931 32.787 31.823 0.054 0.000 0.996 84 V HN 0.785 8.873 8.190 -0.169 0.000 0.426 85 S N 7.042 122.793 115.700 0.085 0.000 2.566 85 S HA 1.019 nan 4.470 nan 0.000 0.298 85 S C -1.965 172.715 174.600 0.133 0.000 1.083 85 S CA -1.372 56.834 58.200 0.010 0.000 0.978 85 S CB 3.016 66.200 63.200 -0.026 0.000 1.073 85 S HN 0.584 8.959 8.310 0.108 0.000 0.491 86 F N -1.025 118.937 119.950 0.019 0.000 2.713 86 F HA 0.646 nan 4.527 nan 0.000 0.311 86 F C -3.013 172.817 175.800 0.050 0.000 1.141 86 F CA -1.295 56.724 58.000 0.031 0.000 0.939 86 F CB 3.085 42.100 39.000 0.025 0.000 1.325 86 F HN 0.651 8.614 8.300 -0.561 0.000 0.453 87 E N -0.195 120.148 120.200 0.238 0.000 2.224 87 E HA 0.450 nan 4.350 nan 0.000 0.265 87 E C -1.926 174.870 176.600 0.326 0.000 0.878 87 E CA -1.561 54.927 56.400 0.147 0.000 0.759 87 E CB 3.677 33.419 29.700 0.070 0.000 1.164 87 E HN 0.328 8.891 8.360 0.339 0.000 0.414 88 Y N 6.832 127.231 120.300 0.165 0.000 2.346 88 Y HA 0.190 nan 4.550 nan 0.000 0.332 88 Y C -0.753 175.198 175.900 0.084 0.000 0.985 88 Y CA -0.269 57.922 58.100 0.151 0.000 1.112 88 Y CB 2.277 40.866 38.460 0.214 0.000 1.170 88 Y HN 0.720 9.146 8.280 0.243 0.000 0.447 89 Q N 7.141 126.654 119.800 -0.479 0.000 2.494 89 Q HA -0.371 nan 4.340 nan 0.000 0.272 89 Q C -0.024 175.888 176.000 -0.147 0.000 1.145 89 Q CA 0.901 56.481 55.803 -0.373 0.000 0.943 89 Q CB -1.604 26.875 28.738 -0.431 0.000 1.338 89 Q HN 0.971 8.949 8.270 -0.487 0.000 0.492 90 G N -4.446 104.304 108.800 -0.083 0.000 2.184 90 G HA2 -0.439 nan 3.960 nan 0.000 0.264 90 G HA3 -0.439 nan 3.960 nan 0.000 0.264 90 G C -1.494 173.391 174.900 -0.026 0.000 0.975 90 G CA -0.216 44.858 45.100 -0.043 0.000 0.642 90 G HN 0.142 8.371 8.290 -0.074 0.016 0.536 91 R N 1.048 121.540 120.500 -0.014 0.000 2.295 91 R HA 0.208 nan 4.340 nan 0.000 0.324 91 R C -1.494 174.786 176.300 -0.032 0.000 0.968 91 R CA -1.056 55.039 56.100 -0.009 0.000 0.837 91 R CB 1.293 31.605 30.300 0.019 0.000 1.133 91 R HN -0.458 7.622 8.270 -0.011 0.184 0.450 92 K N 7.021 127.377 120.400 -0.074 0.000 2.143 92 K HA 0.524 nan 4.320 nan 0.000 0.272 92 K C -1.234 175.222 176.600 -0.241 0.000 1.001 92 K CA -0.262 55.935 56.287 -0.151 0.000 0.915 92 K CB 1.938 34.376 32.500 -0.102 0.000 1.047 92 K HN 0.514 8.731 8.250 -0.055 0.000 0.458 93 T N 4.585 118.843 114.554 -0.493 0.000 2.881 93 T HA 0.584 nan 4.350 nan 0.000 0.290 93 T C -1.786 172.643 174.700 -0.451 0.000 1.000 93 T CA -0.357 61.429 62.100 -0.524 0.000 0.978 93 T CB 2.186 70.572 68.868 -0.803 0.000 0.997 93 T HN 0.417 8.266 8.240 -0.651 0.000 0.443 94 V N 6.974 126.770 119.914 -0.196 0.000 2.407 94 V HA 0.696 nan 4.120 nan 0.000 0.291 94 V C -1.572 174.498 176.094 -0.041 0.000 1.018 94 V CA -0.982 61.263 62.300 -0.091 0.000 0.842 94 V CB 1.550 33.365 31.823 -0.013 0.000 0.996 94 V HN 1.115 9.115 8.190 -0.126 0.114 0.426 95 V N 6.959 126.814 119.914 -0.098 0.000 2.435 95 V HA 0.684 nan 4.120 nan 0.000 0.290 95 V C -1.709 174.255 176.094 -0.217 0.000 1.030 95 V CA -2.067 60.124 62.300 -0.181 0.000 0.881 95 V CB 2.429 34.055 31.823 -0.328 0.000 0.983 95 V HN 1.011 9.141 8.190 -0.100 0.000 0.445 96 A N 7.170 129.896 122.820 -0.157 0.000 2.644 96 A HA 0.689 nan 4.320 nan 0.000 0.343 96 A C -2.994 174.477 177.584 -0.189 0.000 1.324 96 A CA -2.990 48.948 52.037 -0.164 0.000 0.846 96 A CB -0.135 18.881 19.000 0.025 0.000 1.128 96 A HN 0.672 8.756 8.150 -0.109 0.000 0.484 97 P HA 0.554 nan 4.420 nan 0.000 0.307 97 P C -2.054 175.179 177.300 -0.111 0.000 1.307 97 P CA -1.938 61.065 63.100 -0.162 0.000 0.814 97 P CB 2.034 33.671 31.700 -0.105 0.000 1.311 98 I N -2.070 118.531 120.570 0.051 0.000 2.439 98 I HA 0.250 nan 4.170 nan 0.000 0.285 98 I C -1.385 174.741 176.117 0.015 0.000 1.021 98 I CA -0.800 60.529 61.300 0.048 0.000 1.091 98 I CB 2.684 40.709 38.000 0.042 0.000 1.242 98 I HN -0.235 8.038 8.210 0.105 0.000 0.439 99 D N 8.871 129.131 120.400 -0.234 0.000 2.340 99 D HA 0.591 nan 4.640 nan 0.000 0.251 99 D C -1.957 174.186 176.300 -0.261 0.000 1.080 99 D CA -0.962 52.851 54.000 -0.312 0.000 0.971 99 D CB 2.079 42.392 40.800 -0.812 0.000 1.137 99 D HN 0.168 8.254 8.370 -0.474 0.000 0.475 100 H N 0.265 119.285 119.070 -0.084 0.000 3.108 100 H HA 0.401 nan 4.556 nan 0.000 0.329 100 H C -1.875 173.629 175.328 0.293 0.000 0.978 100 H CA -0.969 55.109 56.048 0.050 0.000 1.413 100 H CB 2.328 32.126 29.762 0.060 0.000 1.670 100 H HN -0.142 8.234 8.280 0.160 0.000 0.512 101 F N 5.403 125.152 119.950 -0.336 0.000 2.425 101 F HA 0.650 nan 4.527 nan 0.000 0.331 101 F C -1.639 173.900 175.800 -0.435 0.000 1.085 101 F CA -2.842 54.939 58.000 -0.364 0.000 1.028 101 F CB 2.369 41.177 39.000 -0.320 0.000 1.177 101 F HN 0.877 9.067 8.300 -0.012 0.102 0.487 102 R N 0.644 121.007 120.500 -0.228 0.000 2.513 102 R HA 0.618 nan 4.340 nan 0.000 0.301 102 R C -1.854 174.332 176.300 -0.190 0.000 0.968 102 R CA -1.207 54.844 56.100 -0.082 0.000 0.872 102 R CB 3.219 33.497 30.300 -0.037 0.000 1.177 102 R HN 0.534 8.616 8.270 -0.314 0.000 0.444 103 F N 6.126 126.067 119.950 -0.016 0.000 2.440 103 F HA 0.589 nan 4.527 nan 0.000 0.328 103 F C -0.347 175.458 175.800 0.009 0.000 1.070 103 F CA -1.379 56.617 58.000 -0.007 0.000 1.011 103 F CB 2.289 41.304 39.000 0.026 0.000 1.226 103 F HN 0.327 8.909 8.300 0.469 0.000 0.491 104 N N 0.071 118.883 118.700 0.186 0.000 2.483 104 N HA 0.297 nan 4.740 nan 0.000 0.285 104 N C 0.735 176.324 175.510 0.131 0.000 1.210 104 N CA -1.205 51.916 53.050 0.118 0.000 0.931 104 N CB 2.189 40.712 38.487 0.061 0.000 1.220 104 N HN 0.484 8.969 8.380 0.176 0.000 0.542 105 G N -1.799 107.049 108.800 0.080 0.000 2.485 105 G HA2 -0.343 nan 3.960 nan 0.000 0.221 105 G HA3 -0.343 nan 3.960 nan 0.000 0.221 105 G C 0.159 175.082 174.900 0.038 0.000 1.115 105 G CA 2.090 47.222 45.100 0.054 0.000 0.751 105 G HN 0.577 8.906 8.290 0.065 0.000 0.567 106 A N -0.180 122.668 122.820 0.047 0.000 2.235 106 A HA 0.023 nan 4.320 nan 0.000 0.208 106 A C 0.248 177.861 177.584 0.047 0.000 1.172 106 A CA -0.317 51.736 52.037 0.027 0.000 0.786 106 A CB -0.438 18.579 19.000 0.029 0.000 0.804 106 A HN -0.394 7.758 8.150 0.055 0.032 0.479 107 G N -2.708 106.175 108.800 0.138 0.000 2.159 107 G HA2 -0.439 nan 3.960 nan 0.000 0.256 107 G HA3 -0.439 nan 3.960 nan 0.000 0.256 107 G C -0.579 174.647 174.900 0.544 0.000 0.977 107 G CA 0.137 45.446 45.100 0.349 0.000 0.652 107 G HN 0.430 8.598 8.290 0.141 0.207 0.531 108 K N -0.660 119.889 120.400 0.249 0.000 2.098 108 K HA 0.547 nan 4.320 nan 0.000 0.258 108 K C -0.941 175.555 176.600 -0.174 0.000 0.973 108 K CA -1.325 54.998 56.287 0.060 0.000 0.898 108 K CB 2.011 34.518 32.500 0.013 0.000 1.057 108 K HN -0.690 7.609 8.250 0.175 0.055 0.447 109 V N 1.708 121.306 119.914 -0.526 0.000 2.470 109 V HA 0.232 nan 4.120 nan 0.000 0.276 109 V C 0.748 176.620 176.094 -0.370 0.000 1.040 109 V CA 1.535 63.331 62.300 -0.840 0.000 1.008 109 V CB -1.155 29.836 31.823 -1.386 0.000 0.990 109 V HN 0.153 8.037 8.190 -0.511 0.000 0.477 110 V N 2.014 121.773 119.914 -0.259 0.000 3.431 110 V HA 0.427 nan 4.120 nan 0.000 0.253 110 V C -0.545 175.513 176.094 -0.060 0.000 1.184 110 V CA 0.327 62.576 62.300 -0.085 0.000 1.104 110 V CB 0.915 32.712 31.823 -0.043 0.000 0.799 110 V HN 0.727 8.717 8.190 -0.334 0.000 0.462 111 S N -1.007 114.616 115.700 -0.129 0.000 2.540 111 S HA 0.637 nan 4.470 nan 0.000 0.275 111 S C -2.588 171.947 174.600 -0.108 0.000 1.123 111 S CA -0.545 57.614 58.200 -0.068 0.000 0.907 111 S CB 2.390 65.576 63.200 -0.023 0.000 1.081 111 S HN -0.463 7.699 8.310 -0.247 0.000 0.476 112 M N 4.078 123.675 119.600 -0.005 0.000 2.378 112 M HA 0.552 nan 4.480 nan 0.000 0.289 112 M C -2.592 173.792 176.300 0.140 0.000 1.136 112 M CA -0.175 55.173 55.300 0.080 0.000 0.917 112 M CB 4.489 37.134 32.600 0.076 0.000 1.669 112 M HN 0.053 8.352 8.290 0.013 0.000 0.461 113 R N 3.106 123.736 120.500 0.216 0.000 2.533 113 R HA 0.669 nan 4.340 nan 0.000 0.288 113 R C -2.276 174.150 176.300 0.210 0.000 1.039 113 R CA -0.992 55.210 56.100 0.170 0.000 0.909 113 R CB 3.850 34.246 30.300 0.160 0.000 1.195 113 R HN 0.217 8.660 8.270 0.288 0.000 0.438 114 A N 4.438 127.384 122.820 0.209 0.000 2.256 114 A HA 0.614 nan 4.320 nan 0.000 0.317 114 A C -2.302 175.424 177.584 0.237 0.000 1.318 114 A CA -1.662 50.563 52.037 0.313 0.000 0.894 114 A CB 1.419 20.709 19.000 0.483 0.000 1.165 114 A HN 0.989 9.229 8.150 0.149 0.000 0.525 115 L N 5.680 127.028 121.223 0.209 0.000 2.270 115 L HA 0.590 nan 4.340 nan 0.000 0.286 115 L C -2.346 174.649 176.870 0.209 0.000 1.059 115 L CA -0.871 54.033 54.840 0.108 0.000 0.839 115 L CB 0.659 42.753 42.059 0.058 0.000 1.221 115 L HN -0.095 8.260 8.230 0.208 0.000 0.431 116 F N 0.933 120.882 119.950 -0.003 0.000 2.641 116 F HA 0.649 nan 4.527 nan 0.000 0.308 116 F C -1.716 174.072 175.800 -0.020 0.000 1.105 116 F CA -1.733 56.254 58.000 -0.021 0.000 0.964 116 F CB 2.194 41.174 39.000 -0.033 0.000 1.294 116 F HN -0.490 7.638 8.300 -0.286 0.000 0.442 117 G N 0.172 109.012 108.800 0.067 0.000 3.140 117 G HA2 0.348 nan 3.960 nan 0.000 0.271 117 G HA3 0.348 nan 3.960 nan 0.000 0.271 117 G C -0.922 174.005 174.900 0.044 0.000 1.370 117 G CA -1.375 43.709 45.100 -0.027 0.000 1.014 117 G HN 0.265 9.001 8.290 0.149 -0.357 0.541 118 E N -1.049 119.152 120.200 0.001 0.000 2.118 118 E HA -0.385 nan 4.350 nan 0.000 0.195 118 E C 1.915 178.491 176.600 -0.040 0.000 0.992 118 E CA 2.824 59.223 56.400 -0.003 0.000 0.804 118 E CB -0.344 29.351 29.700 -0.009 0.000 0.741 118 E HN 0.400 8.747 8.360 -0.022 0.000 0.458 119 K N -2.381 117.999 120.400 -0.032 0.000 2.439 119 K HA -0.161 nan 4.320 nan 0.000 0.197 119 K C 0.777 177.299 176.600 -0.130 0.000 1.041 119 K CA 1.160 57.419 56.287 -0.045 0.000 0.970 119 K CB -0.768 31.735 32.500 0.006 0.000 0.773 119 K HN 0.231 8.453 8.250 -0.013 0.020 0.479 120 N N -1.900 116.725 118.700 -0.124 0.000 2.270 120 N HA 0.057 nan 4.740 nan 0.000 0.198 120 N C -1.376 173.904 175.510 -0.383 0.000 1.117 120 N CA 0.239 53.188 53.050 -0.167 0.000 0.845 120 N CB 1.034 39.553 38.487 0.055 0.000 0.980 120 N HN -0.263 7.913 8.380 -0.038 0.181 0.486 121 I N 0.223 120.526 120.570 -0.445 0.000 2.339 121 I HA 0.174 nan 4.170 nan 0.000 0.290 121 I C -1.264 174.552 176.117 -0.502 0.000 0.994 121 I CA -0.388 60.723 61.300 -0.316 0.000 1.191 121 I CB 0.899 38.851 38.000 -0.080 0.000 1.343 121 I HN -0.934 6.990 8.210 -0.368 0.065 0.458 122 H N 7.345 126.389 119.070 -0.042 0.000 2.658 122 H HA 0.362 nan 4.556 nan 0.000 0.337 122 H C -1.888 173.396 175.328 -0.074 0.000 1.009 122 H CA -1.434 54.586 56.048 -0.047 0.000 1.231 122 H CB 2.603 32.336 29.762 -0.048 0.000 1.508 122 H HN 1.027 9.132 8.280 -0.115 0.106 0.517 123 A N 5.699 128.540 122.820 0.036 0.000 2.323 123 A HA 0.321 nan 4.320 nan 0.000 0.305 123 A C -0.277 177.307 177.584 -0.000 0.000 1.275 123 A CA -0.879 51.148 52.037 -0.017 0.000 0.804 123 A CB 0.667 19.651 19.000 -0.028 0.000 1.152 123 A HN 0.398 8.576 8.150 0.046 0.000 0.487 124 G N 0.517 109.310 108.800 -0.012 0.000 2.744 124 G HA2 -0.103 nan 3.960 nan 0.000 0.211 124 G HA3 -0.103 nan 3.960 nan 0.000 0.211 124 G C -0.496 174.396 174.900 -0.014 0.000 1.143 124 G CA 0.003 45.097 45.100 -0.010 0.000 0.788 124 G HN 0.550 8.823 8.290 -0.028 0.000 0.534 125 A N 0.000 122.808 122.820 -0.019 0.000 2.254 125 A HA 0.000 nan 4.320 nan 0.000 0.244 125 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 125 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 125 A HN 0.000 8.061 8.150 -0.027 0.072 0.486