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_F 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 N N 2.053 120.723 118.700 -0.049 0.000 2.513 2 N HA 0.155 nan 4.740 nan 0.000 0.268 2 N C 0.062 175.524 175.510 -0.081 0.000 1.180 2 N CA 0.786 53.779 53.050 -0.094 0.000 0.948 2 N CB 1.319 39.729 38.487 -0.128 0.000 1.083 2 N HN 0.336 9.128 8.380 -0.021 -0.424 0.455 3 T N -0.784 113.728 114.554 -0.069 0.000 2.904 3 T HA 0.359 nan 4.350 nan 0.000 0.290 3 T C -0.133 174.532 174.700 -0.058 0.000 1.018 3 T CA -2.939 59.133 62.100 -0.046 0.000 1.075 3 T CB 0.087 68.938 68.868 -0.027 0.000 0.986 3 T HN 0.120 8.312 8.240 -0.081 0.000 0.523 4 P HA -0.212 nan 4.420 nan 0.000 0.216 4 P C 1.675 178.934 177.300 -0.069 0.000 1.150 4 P CA 2.799 65.861 63.100 -0.062 0.000 0.837 4 P CB 0.076 31.756 31.700 -0.034 0.000 0.786 5 E N -3.221 116.954 120.200 -0.041 0.000 2.038 5 E HA -0.286 nan 4.350 nan 0.000 0.195 5 E C 2.293 178.869 176.600 -0.040 0.000 1.000 5 E CA 3.735 60.116 56.400 -0.032 0.000 0.803 5 E CB -0.709 28.985 29.700 -0.011 0.000 0.750 5 E HN 0.659 8.991 8.360 -0.030 0.010 0.448 6 H N 0.341 119.336 119.070 -0.124 0.000 2.357 6 H HA -0.182 nan 4.556 nan 0.000 0.301 6 H C 2.293 177.496 175.328 -0.208 0.000 1.082 6 H CA 3.207 59.171 56.048 -0.141 0.000 1.342 6 H CB 0.111 29.786 29.762 -0.146 0.000 1.389 6 H HN -0.655 7.585 8.280 0.059 0.075 0.511 7 M N -1.609 117.737 119.600 -0.423 0.000 2.175 7 M HA -0.394 nan 4.480 nan 0.000 0.264 7 M C 2.340 178.476 176.300 -0.273 0.000 1.063 7 M CA 4.283 59.216 55.300 -0.611 0.000 1.119 7 M CB -0.037 32.182 32.600 -0.635 0.000 1.377 7 M HN 0.082 8.234 8.290 -0.230 0.000 0.415 8 T N 1.636 116.075 114.554 -0.192 0.000 2.857 8 T HA -0.228 nan 4.350 nan 0.000 0.266 8 T C 1.394 176.003 174.700 -0.153 0.000 1.048 8 T CA 4.857 66.873 62.100 -0.140 0.000 1.139 8 T CB -0.631 68.181 68.868 -0.093 0.000 0.874 8 T HN 0.277 8.411 8.240 -0.177 0.000 0.455 9 A N 1.103 123.826 122.820 -0.163 0.000 1.933 9 A HA -0.167 nan 4.320 nan 0.000 0.218 9 A C 1.871 179.368 177.584 -0.144 0.000 1.175 9 A CA 3.201 55.156 52.037 -0.137 0.000 0.628 9 A CB -0.877 18.053 19.000 -0.117 0.000 0.814 9 A HN -0.131 7.823 8.150 -0.177 0.089 0.444 10 V N -0.804 118.989 119.914 -0.201 0.000 2.358 10 V HA -0.401 nan 4.120 nan 0.000 0.246 10 V C 1.947 178.024 176.094 -0.027 0.000 1.047 10 V CA 4.462 66.705 62.300 -0.095 0.000 1.035 10 V CB -0.650 31.169 31.823 -0.007 0.000 0.658 10 V HN -0.271 7.636 8.190 -0.306 0.099 0.452 11 V N -0.268 119.581 119.914 -0.110 0.000 2.295 11 V HA -0.549 nan 4.120 nan 0.000 0.246 11 V C 1.893 177.827 176.094 -0.266 0.000 1.049 11 V CA 4.568 66.662 62.300 -0.343 0.000 1.024 11 V CB -0.874 30.532 31.823 -0.695 0.000 0.648 11 V HN -0.422 7.700 8.190 -0.114 0.000 0.447 12 Q N -1.993 117.690 119.800 -0.194 0.000 2.170 12 Q HA -0.390 nan 4.340 nan 0.000 0.203 12 Q C 2.799 178.755 176.000 -0.072 0.000 0.976 12 Q CA 3.590 59.315 55.803 -0.130 0.000 0.858 12 Q CB -0.407 28.272 28.738 -0.098 0.000 0.907 12 Q HN -0.015 8.144 8.270 -0.186 0.000 0.433 13 R N -0.711 119.763 120.500 -0.043 0.000 2.115 13 R HA -0.268 nan 4.340 nan 0.000 0.226 13 R C 2.285 178.600 176.300 0.025 0.000 1.100 13 R CA 3.159 59.253 56.100 -0.011 0.000 0.980 13 R CB -0.076 30.220 30.300 -0.007 0.000 0.875 13 R HN -0.337 7.797 8.270 -0.057 0.102 0.445 14 Y N 1.288 121.535 120.300 -0.088 0.000 2.145 14 Y HA -0.400 nan 4.550 nan 0.000 0.286 14 Y C 1.818 177.684 175.900 -0.057 0.000 1.145 14 Y CA 3.655 61.725 58.100 -0.051 0.000 1.148 14 Y CB -0.046 38.423 38.460 0.014 0.000 0.981 14 Y HN -0.133 8.130 8.280 0.126 0.093 0.507 15 V N -1.433 118.431 119.914 -0.084 0.000 2.343 15 V HA -0.559 nan 4.120 nan 0.000 0.247 15 V C 1.849 177.877 176.094 -0.109 0.000 1.051 15 V CA 4.351 66.566 62.300 -0.142 0.000 1.036 15 V CB -1.176 30.590 31.823 -0.096 0.000 0.654 15 V HN -0.164 8.025 8.190 -0.000 0.000 0.451 16 A N -1.692 121.083 122.820 -0.075 0.000 1.902 16 A HA -0.331 nan 4.320 nan 0.000 0.217 16 A C 1.798 179.345 177.584 -0.061 0.000 1.181 16 A CA 3.338 55.344 52.037 -0.052 0.000 0.623 16 A CB -0.832 18.145 19.000 -0.037 0.000 0.818 16 A HN -0.375 7.736 8.150 -0.065 0.000 0.443 17 A N -1.507 121.264 122.820 -0.083 0.000 1.969 17 A HA -0.184 nan 4.320 nan 0.000 0.218 17 A C 1.835 179.352 177.584 -0.112 0.000 1.169 17 A CA 2.736 54.722 52.037 -0.085 0.000 0.635 17 A CB -0.656 18.293 19.000 -0.085 0.000 0.810 17 A HN -0.246 7.853 8.150 -0.085 0.000 0.445 18 L N -1.864 119.253 121.223 -0.177 0.000 2.083 18 L HA -0.318 nan 4.340 nan 0.000 0.209 18 L C 2.652 179.486 176.870 -0.061 0.000 1.083 18 L CA 2.852 57.599 54.840 -0.155 0.000 0.752 18 L CB -0.639 41.277 42.059 -0.239 0.000 0.899 18 L HN -0.282 7.798 8.230 -0.229 0.012 0.433 19 N N -0.376 118.296 118.700 -0.047 0.000 2.171 19 N HA -0.202 nan 4.740 nan 0.000 0.184 19 N C 1.046 176.550 175.510 -0.010 0.000 1.021 19 N CA 2.545 55.588 53.050 -0.012 0.000 0.854 19 N CB 0.186 38.670 38.487 -0.005 0.000 0.994 19 N HN -0.299 7.945 8.380 -0.067 0.096 0.426 20 A N -3.124 119.683 122.820 -0.021 0.000 2.276 20 A HA 0.152 nan 4.320 nan 0.000 0.212 20 A C 0.353 177.928 177.584 -0.016 0.000 1.230 20 A CA -0.347 51.681 52.037 -0.015 0.000 0.844 20 A CB -0.082 18.908 19.000 -0.017 0.000 0.860 20 A HN -0.565 7.566 8.150 -0.033 0.000 0.486 21 G N -0.776 108.012 108.800 -0.020 0.000 2.321 21 G HA2 -0.367 nan 3.960 nan 0.000 0.287 21 G HA3 -0.367 nan 3.960 nan 0.000 0.287 21 G C -0.466 174.422 174.900 -0.019 0.000 1.018 21 G CA 0.549 45.639 45.100 -0.018 0.000 0.855 21 G HN -0.627 7.556 8.290 -0.023 0.094 0.507 22 D N 0.008 120.390 120.400 -0.029 0.000 2.453 22 D HA 0.172 nan 4.640 nan 0.000 0.223 22 D C -0.024 176.257 176.300 -0.032 0.000 1.183 22 D CA -1.710 52.275 54.000 -0.026 0.000 0.933 22 D CB 0.042 40.827 40.800 -0.026 0.000 1.038 22 D HN -0.188 8.140 8.370 -0.039 0.018 0.513 23 L N 5.479 126.692 121.223 -0.017 0.000 2.017 23 L HA -0.277 nan 4.340 nan 0.000 0.208 23 L C 1.133 178.001 176.870 -0.005 0.000 1.073 23 L CA 2.939 57.774 54.840 -0.008 0.000 0.745 23 L CB 0.114 42.180 42.059 0.011 0.000 0.894 23 L HN -0.269 7.955 8.230 -0.010 0.000 0.432 24 D N -1.709 118.693 120.400 0.003 0.000 2.144 24 D HA -0.196 nan 4.640 nan 0.000 0.200 24 D C 2.663 178.972 176.300 0.015 0.000 0.978 24 D CA 3.230 57.238 54.000 0.013 0.000 0.833 24 D CB -0.662 40.145 40.800 0.013 0.000 0.961 24 D HN -0.066 8.305 8.370 0.001 0.000 0.470 25 G N -0.677 108.125 108.800 0.003 0.000 2.422 25 G HA2 -0.249 nan 3.960 nan 0.000 0.218 25 G HA3 -0.249 nan 3.960 nan 0.000 0.218 25 G C 1.235 176.145 174.900 0.017 0.000 1.146 25 G CA 1.788 46.892 45.100 0.006 0.000 0.769 25 G HN -0.396 8.194 8.290 -0.005 -0.303 0.547 26 I N 1.324 121.887 120.570 -0.011 0.000 2.113 26 I HA -0.463 nan 4.170 nan 0.000 0.238 26 I C 1.996 178.196 176.117 0.137 0.000 1.070 26 I CA 3.788 65.086 61.300 -0.003 0.000 1.332 26 I CB 0.010 37.866 38.000 -0.239 0.000 1.044 26 I HN -0.715 7.463 8.210 -0.036 0.010 0.402 27 V N -0.597 119.366 119.914 0.081 0.000 2.568 27 V HA -0.391 nan 4.120 nan 0.000 0.253 27 V C 2.069 178.269 176.094 0.178 0.000 1.072 27 V CA 3.748 66.136 62.300 0.146 0.000 1.084 27 V CB -1.107 30.754 31.823 0.064 0.000 0.676 27 V HN -0.419 7.777 8.190 0.010 0.000 0.469 28 A N 0.204 123.089 122.820 0.108 0.000 2.067 28 A HA -0.158 nan 4.320 nan 0.000 0.219 28 A C 0.987 178.608 177.584 0.062 0.000 1.158 28 A CA 2.759 54.841 52.037 0.075 0.000 0.661 28 A CB -0.509 18.519 19.000 0.046 0.000 0.801 28 A HN -0.135 7.937 8.150 0.081 0.126 0.452 29 L N -5.159 116.095 121.223 0.051 0.000 2.217 29 L HA -0.076 nan 4.340 nan 0.000 0.211 29 L C -0.459 176.240 176.870 -0.284 0.000 1.107 29 L CA 0.728 55.495 54.840 -0.122 0.000 0.783 29 L CB -0.257 41.661 42.059 -0.234 0.000 0.919 29 L HN -0.478 7.662 8.230 0.113 0.158 0.442 30 F N -2.498 117.384 119.950 -0.114 0.000 2.371 30 F HA 0.039 nan 4.527 nan 0.000 0.329 30 F C -0.696 175.050 175.800 -0.089 0.000 1.107 30 F CA -0.621 57.292 58.000 -0.145 0.000 1.137 30 F CB 0.842 39.771 39.000 -0.119 0.000 1.214 30 F HN -0.941 7.411 8.300 0.319 0.139 0.536 31 A N 1.824 124.692 122.820 0.081 0.000 2.351 31 A HA 0.031 nan 4.320 nan 0.000 0.257 31 A C 0.994 178.618 177.584 0.065 0.000 1.087 31 A CA -0.723 51.340 52.037 0.043 0.000 0.798 31 A CB 0.960 19.963 19.000 0.005 0.000 1.033 31 A HN 0.535 8.715 8.150 0.050 0.000 0.488 32 D N 0.887 121.311 120.400 0.041 0.000 2.221 32 D HA -0.286 nan 4.640 nan 0.000 0.204 32 D C -0.329 175.982 176.300 0.018 0.000 0.982 32 D CA 3.125 57.143 54.000 0.030 0.000 0.857 32 D CB 0.001 40.813 40.800 0.021 0.000 0.934 32 D HN 0.493 8.882 8.370 0.032 0.000 0.475 33 D N -6.042 114.367 120.400 0.014 0.000 2.463 33 D HA 0.055 nan 4.640 nan 0.000 0.224 33 D C -0.857 175.442 176.300 -0.001 0.000 1.174 33 D CA -1.769 52.232 54.000 0.002 0.000 0.829 33 D CB -0.933 39.866 40.800 -0.001 0.000 0.993 33 D HN -0.311 8.040 8.370 0.016 0.028 0.497 34 A N -0.274 122.556 122.820 0.017 0.000 2.425 34 A HA 0.049 nan 4.320 nan 0.000 0.242 34 A C -0.703 176.871 177.584 -0.018 0.000 1.077 34 A CA 0.712 52.767 52.037 0.029 0.000 0.781 34 A CB 1.055 20.154 19.000 0.166 0.000 1.020 34 A HN -0.310 7.683 8.150 0.033 0.177 0.494 35 T N -2.989 111.548 114.554 -0.027 0.000 2.856 35 T HA 0.691 nan 4.350 nan 0.000 0.283 35 T C -1.421 173.231 174.700 -0.080 0.000 1.008 35 T CA -2.099 59.963 62.100 -0.064 0.000 0.997 35 T CB 1.870 70.705 68.868 -0.054 0.000 0.992 35 T HN -0.121 8.003 8.240 -0.017 0.106 0.454 36 V N 2.832 122.660 119.914 -0.145 0.000 2.444 36 V HA 0.529 nan 4.120 nan 0.000 0.294 36 V C -1.968 174.000 176.094 -0.211 0.000 1.022 36 V CA -0.708 61.474 62.300 -0.197 0.000 0.850 36 V CB 2.229 33.826 31.823 -0.377 0.000 0.992 36 V HN 1.066 9.056 8.190 -0.156 0.107 0.426 37 E N 8.747 128.863 120.200 -0.141 0.000 2.149 37 E HA 0.425 nan 4.350 nan 0.000 0.255 37 E C -2.431 174.104 176.600 -0.109 0.000 0.888 37 E CA -1.294 55.034 56.400 -0.120 0.000 0.742 37 E CB 2.047 31.710 29.700 -0.061 0.000 1.164 37 E HN 0.429 8.738 8.360 -0.084 0.000 0.422 38 N N 6.631 125.224 118.700 -0.178 0.000 2.558 38 N HA 0.400 nan 4.740 nan 0.000 0.285 38 N C -2.873 172.639 175.510 0.003 0.000 1.112 38 N CA -2.760 50.246 53.050 -0.073 0.000 0.857 38 N CB 2.930 41.264 38.487 -0.256 0.000 1.376 38 N HN 0.106 8.343 8.380 -0.238 0.000 0.526 39 P HA 0.319 nan 4.420 nan 0.000 0.280 39 P C -1.060 176.152 177.300 -0.147 0.000 1.272 39 P CA -1.298 61.713 63.100 -0.148 0.000 0.819 39 P CB 1.629 32.999 31.700 -0.550 0.000 1.122 40 V N 0.789 120.612 119.914 -0.151 0.000 2.475 40 V HA -0.351 nan 4.120 nan 0.000 0.292 40 V C 0.538 176.561 176.094 -0.117 0.000 1.003 40 V CA 2.056 64.298 62.300 -0.097 0.000 1.120 40 V CB -1.984 29.797 31.823 -0.070 0.000 0.937 40 V HN -0.010 8.071 8.190 -0.181 0.000 0.476 41 G N 7.522 116.272 108.800 -0.083 0.000 2.367 41 G HA2 -0.154 nan 3.960 nan 0.000 0.181 41 G HA3 -0.154 nan 3.960 nan 0.000 0.181 41 G C -0.977 173.884 174.900 -0.065 0.000 1.000 41 G CA -0.068 44.987 45.100 -0.075 0.000 0.693 41 G HN 0.450 8.990 8.290 -0.067 -0.290 0.480 42 S N 1.290 116.949 115.700 -0.069 0.000 2.730 42 S HA 0.238 nan 4.470 nan 0.000 0.284 42 S C -0.569 174.000 174.600 -0.052 0.000 1.153 42 S CA -0.993 57.174 58.200 -0.055 0.000 0.995 42 S CB 2.334 65.502 63.200 -0.053 0.000 1.058 42 S HN -0.323 7.939 8.310 -0.080 0.000 0.552 43 E N 1.193 121.367 120.200 -0.045 0.000 2.290 43 E HA 0.192 nan 4.350 nan 0.000 0.277 43 E C -1.543 175.021 176.600 -0.061 0.000 1.035 43 E CA -1.976 54.398 56.400 -0.044 0.000 0.873 43 E CB -0.018 29.662 29.700 -0.033 0.000 1.029 43 E HN 0.206 8.543 8.360 -0.038 0.000 0.419 44 P HA -0.017 nan 4.420 nan 0.000 0.269 44 P C -1.158 176.089 177.300 -0.090 0.000 1.217 44 P CA 0.219 63.268 63.100 -0.086 0.000 0.783 44 P CB 0.584 32.244 31.700 -0.067 0.000 0.898 45 R N 2.315 122.741 120.500 -0.124 0.000 2.387 45 R HA 0.353 nan 4.340 nan 0.000 0.314 45 R C -1.238 174.999 176.300 -0.104 0.000 0.958 45 R CA -0.739 55.294 56.100 -0.112 0.000 0.846 45 R CB 2.543 32.750 30.300 -0.155 0.000 1.147 45 R HN 0.395 8.466 8.270 -0.156 0.105 0.447 46 S N 2.860 118.518 115.700 -0.071 0.000 2.513 46 S HA 0.705 nan 4.470 nan 0.000 0.299 46 S C -0.503 174.069 174.600 -0.047 0.000 1.087 46 S CA -0.961 57.204 58.200 -0.058 0.000 1.012 46 S CB 2.365 65.540 63.200 -0.041 0.000 1.044 46 S HN 0.424 8.700 8.310 -0.057 0.000 0.485 47 G N 3.145 111.920 108.800 -0.042 0.000 2.788 47 G HA2 -0.286 nan 3.960 nan 0.000 0.686 47 G HA3 -0.286 nan 3.960 nan 0.000 0.686 47 G C 0.561 175.441 174.900 -0.034 0.000 1.147 47 G CA -0.207 44.877 45.100 -0.027 0.000 0.755 47 G HN 0.461 8.725 8.290 -0.045 0.000 0.634 48 T N -0.899 113.645 114.554 -0.016 0.000 2.778 48 T HA -0.400 nan 4.350 nan 0.000 0.269 48 T C 1.670 176.366 174.700 -0.007 0.000 1.050 48 T CA 4.116 66.209 62.100 -0.011 0.000 1.137 48 T CB -0.312 68.565 68.868 0.014 0.000 0.860 48 T HN 0.195 8.432 8.240 -0.004 0.000 0.468 49 A N 1.316 124.134 122.820 -0.004 0.000 1.873 49 A HA -0.171 nan 4.320 nan 0.000 0.215 49 A C 1.509 179.096 177.584 0.005 0.000 1.186 49 A CA 2.557 54.596 52.037 0.003 0.000 0.616 49 A CB -0.949 18.052 19.000 0.002 0.000 0.823 49 A HN 0.082 8.201 8.150 -0.006 0.028 0.442 50 A N -1.487 121.328 122.820 -0.008 0.000 2.014 50 A HA -0.199 nan 4.320 nan 0.000 0.218 50 A C 2.208 179.792 177.584 -0.000 0.000 1.163 50 A CA 2.496 54.529 52.037 -0.007 0.000 0.652 50 A CB -0.784 18.200 19.000 -0.027 0.000 0.808 50 A HN -0.493 7.647 8.150 -0.017 0.000 0.449 51 I N -0.824 119.726 120.570 -0.033 0.000 2.163 51 I HA -0.568 nan 4.170 nan 0.000 0.240 51 I C 1.453 177.646 176.117 0.125 0.000 1.081 51 I CA 4.069 65.343 61.300 -0.043 0.000 1.353 51 I CB -0.159 37.715 38.000 -0.211 0.000 1.054 51 I HN -0.251 7.832 8.210 -0.046 0.099 0.407 52 R N -0.656 119.897 120.500 0.087 0.000 2.103 52 R HA -0.482 nan 4.340 nan 0.000 0.242 52 R C 1.865 178.229 176.300 0.107 0.000 1.142 52 R CA 3.912 60.081 56.100 0.115 0.000 0.960 52 R CB -0.294 30.041 30.300 0.058 0.000 0.858 52 R HN 0.146 8.327 8.270 0.033 0.109 0.439 53 E N -1.232 119.009 120.200 0.069 0.000 2.106 53 E HA -0.314 nan 4.350 nan 0.000 0.192 53 E C 2.106 178.720 176.600 0.024 0.000 0.984 53 E CA 2.813 59.236 56.400 0.038 0.000 0.806 53 E CB -0.236 29.479 29.700 0.026 0.000 0.750 53 E HN -0.384 8.010 8.360 0.056 0.000 0.458 54 F N 1.202 121.092 119.950 -0.101 0.000 2.102 54 F HA -0.395 nan 4.527 nan 0.000 0.298 54 F C 1.820 177.478 175.800 -0.237 0.000 1.105 54 F CA 3.684 61.562 58.000 -0.202 0.000 1.239 54 F CB 0.208 39.016 39.000 -0.319 0.000 0.991 54 F HN -0.497 7.825 8.300 0.169 0.080 0.474 55 Y N -1.887 118.398 120.300 -0.026 0.000 2.293 55 Y HA -0.464 nan 4.550 nan 0.000 0.291 55 Y C 2.074 177.873 175.900 -0.168 0.000 1.137 55 Y CA 3.826 61.853 58.100 -0.121 0.000 1.202 55 Y CB -0.820 37.671 38.460 0.052 0.000 0.990 55 Y HN -0.215 8.195 8.280 0.216 0.000 0.537 56 A N -0.765 122.066 122.820 0.019 0.000 1.902 56 A HA -0.375 nan 4.320 nan 0.000 0.217 56 A C 1.308 178.831 177.584 -0.102 0.000 1.181 56 A CA 2.952 54.974 52.037 -0.024 0.000 0.623 56 A CB -0.822 18.173 19.000 -0.008 0.000 0.818 56 A HN -0.101 8.085 8.150 0.060 0.000 0.443 57 N N -2.584 116.012 118.700 -0.173 0.000 2.084 57 N HA -0.185 nan 4.740 nan 0.000 0.190 57 N C 2.895 178.234 175.510 -0.285 0.000 1.030 57 N CA 2.506 55.426 53.050 -0.217 0.000 0.849 57 N CB -0.067 38.267 38.487 -0.255 0.000 1.012 57 N HN -0.394 7.885 8.380 -0.169 0.000 0.423 58 S N 1.716 117.163 115.700 -0.421 0.000 2.382 58 S HA -0.235 nan 4.470 nan 0.000 0.228 58 S C 1.770 176.227 174.600 -0.238 0.000 1.027 58 S CA 3.644 61.595 58.200 -0.415 0.000 0.991 58 S CB 0.122 63.016 63.200 -0.510 0.000 0.823 58 S HN -0.152 7.773 8.310 -0.528 0.068 0.469 59 L N -1.031 120.104 121.223 -0.145 0.000 2.627 59 L HA -0.116 nan 4.340 nan 0.000 0.233 59 L C 0.601 177.424 176.870 -0.079 0.000 1.144 59 L CA 0.779 55.570 54.840 -0.082 0.000 0.892 59 L CB -0.640 41.401 42.059 -0.030 0.000 1.039 59 L HN -0.133 7.903 8.230 -0.139 0.110 0.442 60 K N -0.673 119.662 120.400 -0.108 0.000 2.209 60 K HA -0.221 nan 4.320 nan 0.000 0.204 60 K C -0.058 176.507 176.600 -0.059 0.000 1.048 60 K CA 2.071 58.311 56.287 -0.078 0.000 0.940 60 K CB 0.435 32.880 32.500 -0.090 0.000 0.729 60 K HN -0.566 7.411 8.250 -0.149 0.184 0.451 61 L N -0.698 120.473 121.223 -0.087 0.000 2.331 61 L HA 0.324 nan 4.340 nan 0.000 0.275 61 L C -2.329 174.530 176.870 -0.018 0.000 1.022 61 L CA -3.362 51.451 54.840 -0.045 0.000 0.812 61 L CB 0.511 42.509 42.059 -0.103 0.000 1.257 61 L HN -0.855 7.265 8.230 -0.137 0.027 0.435 62 P HA 0.059 nan 4.420 nan 0.000 0.276 62 P C -1.589 175.756 177.300 0.076 0.000 1.243 62 P CA -0.268 62.857 63.100 0.041 0.000 0.768 62 P CB 0.303 32.032 31.700 0.049 0.000 0.856 63 L N 2.183 123.443 121.223 0.062 0.000 2.329 63 L HA 0.232 nan 4.340 nan 0.000 0.279 63 L C -0.959 175.965 176.870 0.090 0.000 1.014 63 L CA -1.331 53.570 54.840 0.101 0.000 0.814 63 L CB 1.964 44.068 42.059 0.075 0.000 1.257 63 L HN 0.010 8.262 8.230 0.036 0.000 0.424 64 A N 3.859 126.745 122.820 0.110 0.000 2.256 64 A HA 0.443 nan 4.320 nan 0.000 0.317 64 A C -1.803 175.848 177.584 0.110 0.000 1.318 64 A CA -1.086 51.003 52.037 0.086 0.000 0.894 64 A CB 1.022 20.064 19.000 0.071 0.000 1.165 64 A HN 0.642 8.877 8.150 0.143 0.000 0.525 65 V N 4.798 124.777 119.914 0.108 0.000 2.604 65 V HA 0.647 nan 4.120 nan 0.000 0.305 65 V C -1.422 174.759 176.094 0.146 0.000 1.043 65 V CA -1.086 61.313 62.300 0.166 0.000 0.888 65 V CB 1.130 33.047 31.823 0.156 0.000 0.995 65 V HN 0.548 9.190 8.190 0.078 -0.404 0.429 66 E N 3.964 124.287 120.200 0.205 0.000 2.372 66 E HA 0.313 nan 4.350 nan 0.000 0.279 66 E C -1.784 174.953 176.600 0.229 0.000 0.946 66 E CA -2.040 54.455 56.400 0.158 0.000 0.769 66 E CB 3.950 33.712 29.700 0.104 0.000 1.230 66 E HN 0.044 8.572 8.360 0.279 0.000 0.442 67 L N 2.607 123.931 121.223 0.168 0.000 2.360 67 L HA 0.151 nan 4.340 nan 0.000 0.276 67 L C 0.749 177.715 176.870 0.159 0.000 1.121 67 L CA 0.621 55.581 54.840 0.200 0.000 0.845 67 L CB 0.189 42.304 42.059 0.094 0.000 1.143 67 L HN 0.382 8.673 8.230 0.102 0.000 0.452 68 T N 0.547 115.209 114.554 0.179 0.000 3.069 68 T HA 0.125 nan 4.350 nan 0.000 0.252 68 T C 0.142 174.897 174.700 0.092 0.000 1.053 68 T CA -0.164 62.004 62.100 0.114 0.000 0.964 68 T CB 0.395 69.321 68.868 0.097 0.000 1.005 68 T HN 0.346 8.734 8.240 0.246 0.000 0.532 69 Q N -0.606 119.259 119.800 0.109 0.000 2.630 69 Q HA 0.179 nan 4.340 nan 0.000 0.295 69 Q C -1.726 174.325 176.000 0.085 0.000 0.944 69 Q CA -0.903 54.951 55.803 0.084 0.000 0.766 69 Q CB 3.516 32.304 28.738 0.084 0.000 1.471 69 Q HN -0.373 7.924 8.270 0.140 0.056 0.416 70 E N -0.295 119.941 120.200 0.060 0.000 2.436 70 E HA -0.086 nan 4.350 nan 0.000 0.262 70 E C -1.063 175.578 176.600 0.068 0.000 1.063 70 E CA -0.318 56.111 56.400 0.047 0.000 0.944 70 E CB 0.315 30.034 29.700 0.033 0.000 0.950 70 E HN 0.028 8.419 8.360 0.051 0.000 0.444 71 V N 1.122 121.063 119.914 0.046 0.000 2.583 71 V HA 0.167 nan 4.120 nan 0.000 0.287 71 V C 0.305 176.436 176.094 0.062 0.000 1.051 71 V CA 0.103 62.442 62.300 0.065 0.000 1.010 71 V CB 0.066 31.880 31.823 -0.016 0.000 0.988 71 V HN 0.175 8.375 8.190 0.018 0.000 0.478 72 R N 6.371 126.926 120.500 0.092 0.000 2.207 72 R HA 0.327 nan 4.340 nan 0.000 0.334 72 R C -1.891 174.456 176.300 0.078 0.000 1.013 72 R CA -1.736 54.405 56.100 0.069 0.000 0.858 72 R CB 0.958 31.297 30.300 0.065 0.000 1.094 72 R HN 0.524 8.876 8.270 0.136 0.000 0.457 73 A N 2.466 125.315 122.820 0.048 0.000 2.359 73 A HA 0.756 nan 4.320 nan 0.000 0.303 73 A C -2.017 175.585 177.584 0.030 0.000 1.066 73 A CA -0.562 51.500 52.037 0.042 0.000 0.730 73 A CB 2.206 21.203 19.000 -0.007 0.000 1.211 73 A HN 0.040 8.210 8.150 0.033 0.000 0.439 74 V N 2.769 122.711 119.914 0.048 0.000 2.950 74 V HA 0.175 nan 4.120 nan 0.000 0.295 74 V C -1.593 174.535 176.094 0.057 0.000 1.297 74 V CA -0.168 62.155 62.300 0.038 0.000 0.962 74 V CB 3.456 35.301 31.823 0.037 0.000 1.081 74 V HN 0.501 8.739 8.190 0.079 0.000 0.432 75 A N 8.205 131.049 122.820 0.039 0.000 2.466 75 A HA -0.284 nan 4.320 nan 0.000 0.295 75 A C -0.621 177.012 177.584 0.081 0.000 1.465 75 A CA 1.232 53.299 52.037 0.050 0.000 0.744 75 A CB -1.461 17.570 19.000 0.052 0.000 1.098 75 A HN 0.746 8.909 8.150 0.022 0.000 0.402 76 N N -6.492 112.252 118.700 0.073 0.000 2.714 76 N HA -0.402 nan 4.740 nan 0.000 0.250 76 N C -1.399 174.280 175.510 0.282 0.000 1.117 76 N CA 1.571 54.706 53.050 0.142 0.000 0.719 76 N CB -1.052 37.518 38.487 0.138 0.000 1.081 76 N HN 0.545 8.942 8.380 0.029 0.000 0.557 77 E N -2.954 117.403 120.200 0.263 0.000 2.383 77 E HA 0.728 nan 4.350 nan 0.000 0.275 77 E C -2.866 173.942 176.600 0.347 0.000 0.918 77 E CA -0.964 55.655 56.400 0.365 0.000 0.764 77 E CB 5.036 34.947 29.700 0.352 0.000 1.252 77 E HN -0.674 7.756 8.360 0.170 0.031 0.449 78 A N 0.624 123.716 122.820 0.453 0.000 2.549 78 A HA 1.029 nan 4.320 nan 0.000 0.297 78 A C -2.728 175.071 177.584 0.359 0.000 1.061 78 A CA -1.124 51.126 52.037 0.355 0.000 0.690 78 A CB 4.067 23.297 19.000 0.383 0.000 1.287 78 A HN 0.757 9.221 8.150 0.524 0.000 0.402 79 A N 0.649 123.618 122.820 0.248 0.000 2.486 79 A HA 1.164 nan 4.320 nan 0.000 0.300 79 A C -2.904 174.794 177.584 0.189 0.000 1.048 79 A CA -1.130 50.987 52.037 0.133 0.000 0.696 79 A CB 2.733 21.755 19.000 0.036 0.000 1.278 79 A HN 0.638 8.916 8.150 0.213 0.000 0.405 80 F N -2.321 117.627 119.950 -0.002 0.000 2.641 80 F HA 0.606 nan 4.527 nan 0.000 0.308 80 F C -2.885 173.036 175.800 0.201 0.000 1.105 80 F CA -2.076 55.948 58.000 0.040 0.000 0.964 80 F CB 2.882 41.846 39.000 -0.060 0.000 1.294 80 F HN 0.244 8.240 8.300 -0.507 0.000 0.442 81 A N -0.348 122.667 122.820 0.326 0.000 2.301 81 A HA 0.863 nan 4.320 nan 0.000 0.312 81 A C -1.780 176.098 177.584 0.491 0.000 1.182 81 A CA -1.160 51.046 52.037 0.282 0.000 0.826 81 A CB 1.092 20.181 19.000 0.147 0.000 1.134 81 A HN 0.556 8.899 8.150 0.321 0.000 0.501 82 F N -0.890 119.137 119.950 0.128 0.000 2.985 82 F HA 0.879 nan 4.527 nan 0.000 0.322 82 F C -2.163 173.698 175.800 0.101 0.000 1.187 82 F CA -1.832 56.262 58.000 0.156 0.000 0.910 82 F CB 3.143 42.307 39.000 0.274 0.000 1.411 82 F HN -0.279 8.032 8.300 0.018 0.000 0.492 83 I N -6.146 114.476 120.570 0.086 0.000 2.769 83 I HA 0.567 nan 4.170 nan 0.000 0.298 83 I C -2.011 174.158 176.117 0.088 0.000 1.128 83 I CA -1.410 59.855 61.300 -0.059 0.000 1.031 83 I CB 3.565 41.573 38.000 0.013 0.000 1.235 83 I HN 0.132 8.559 8.210 0.361 0.000 0.423 84 V N 3.858 123.783 119.914 0.020 0.000 2.444 84 V HA 0.555 nan 4.120 nan 0.000 0.294 84 V C -1.263 174.904 176.094 0.122 0.000 1.022 84 V CA -1.459 60.926 62.300 0.143 0.000 0.850 84 V CB 1.523 33.438 31.823 0.154 0.000 0.992 84 V HN 0.752 8.887 8.190 -0.091 0.000 0.426 85 S N 7.477 123.256 115.700 0.132 0.000 2.482 85 S HA 1.008 nan 4.470 nan 0.000 0.303 85 S C -1.878 172.815 174.600 0.155 0.000 1.091 85 S CA -1.096 57.126 58.200 0.037 0.000 1.057 85 S CB 1.941 65.147 63.200 0.010 0.000 1.031 85 S HN 0.653 8.946 8.310 0.148 0.106 0.485 86 F N 0.714 120.674 119.950 0.017 0.000 2.741 86 F HA 0.561 nan 4.527 nan 0.000 0.313 86 F C -2.996 172.835 175.800 0.051 0.000 1.153 86 F CA -1.448 56.568 58.000 0.026 0.000 0.931 86 F CB 2.766 41.771 39.000 0.008 0.000 1.335 86 F HN 0.777 8.764 8.300 -0.522 0.000 0.460 87 E N -0.537 119.813 120.200 0.250 0.000 2.129 87 E HA 0.326 nan 4.350 nan 0.000 0.268 87 E C -1.794 175.033 176.600 0.378 0.000 0.900 87 E CA -1.729 54.764 56.400 0.156 0.000 0.755 87 E CB 2.610 32.372 29.700 0.104 0.000 1.117 87 E HN 0.326 8.892 8.360 0.343 0.000 0.410 88 Y N 7.270 127.659 120.300 0.149 0.000 2.328 88 Y HA 0.113 nan 4.550 nan 0.000 0.336 88 Y C -1.165 174.790 175.900 0.091 0.000 0.960 88 Y CA -1.572 56.654 58.100 0.209 0.000 1.134 88 Y CB 2.201 40.876 38.460 0.358 0.000 1.166 88 Y HN 0.687 9.077 8.280 0.183 0.000 0.464 89 Q N 7.074 126.699 119.800 -0.292 0.000 2.426 89 Q HA -0.494 nan 4.340 nan 0.000 0.359 89 Q C -0.319 175.612 176.000 -0.115 0.000 1.381 89 Q CA 0.780 56.420 55.803 -0.271 0.000 1.060 89 Q CB -2.719 25.755 28.738 -0.440 0.000 1.253 89 Q HN 1.113 9.218 8.270 -0.275 0.000 0.363 90 G N -2.023 106.747 108.800 -0.050 0.000 2.284 90 G HA2 -0.485 nan 3.960 nan 0.000 0.247 90 G HA3 -0.485 nan 3.960 nan 0.000 0.247 90 G C -1.395 173.495 174.900 -0.016 0.000 1.012 90 G CA -0.305 44.779 45.100 -0.028 0.000 0.618 90 G HN 0.594 8.866 8.290 -0.030 0.000 0.521 91 R N 1.930 122.423 120.500 -0.012 0.000 2.346 91 R HA 0.259 nan 4.340 nan 0.000 0.311 91 R C -1.897 174.378 176.300 -0.043 0.000 0.983 91 R CA -1.648 54.441 56.100 -0.019 0.000 0.880 91 R CB 0.879 31.172 30.300 -0.012 0.000 1.100 91 R HN -0.409 7.671 8.270 -0.011 0.183 0.453 92 K N 6.394 126.757 120.400 -0.061 0.000 2.262 92 K HA 0.216 nan 4.320 nan 0.000 0.288 92 K C -0.946 175.548 176.600 -0.176 0.000 1.090 92 K CA -0.148 56.078 56.287 -0.102 0.000 0.918 92 K CB 0.204 32.668 32.500 -0.060 0.000 1.139 92 K HN 0.491 8.715 8.250 -0.043 0.000 0.462 93 T N 8.506 122.837 114.554 -0.372 0.000 2.837 93 T HA 0.479 nan 4.350 nan 0.000 0.285 93 T C -1.499 172.914 174.700 -0.479 0.000 0.984 93 T CA 0.047 61.862 62.100 -0.476 0.000 1.049 93 T CB 1.656 70.078 68.868 -0.744 0.000 0.947 93 T HN 0.464 8.419 8.240 -0.476 0.000 0.472 94 V N 6.446 126.220 119.914 -0.233 0.000 2.444 94 V HA 0.681 nan 4.120 nan 0.000 0.294 94 V C -1.514 174.526 176.094 -0.090 0.000 1.022 94 V CA -0.763 61.466 62.300 -0.118 0.000 0.850 94 V CB 1.736 33.555 31.823 -0.007 0.000 0.992 94 V HN 0.948 8.929 8.190 -0.155 0.116 0.426 95 V N 6.673 126.520 119.914 -0.111 0.000 2.398 95 V HA 0.685 nan 4.120 nan 0.000 0.286 95 V C -1.650 174.300 176.094 -0.240 0.000 1.026 95 V CA -2.115 60.073 62.300 -0.187 0.000 0.868 95 V CB 1.941 33.619 31.823 -0.241 0.000 0.982 95 V HN 1.117 9.255 8.190 -0.086 0.000 0.443 96 A N 7.864 130.562 122.820 -0.203 0.000 2.654 96 A HA 0.671 nan 4.320 nan 0.000 0.345 96 A C -3.037 174.384 177.584 -0.272 0.000 1.368 96 A CA -3.017 48.887 52.037 -0.221 0.000 0.895 96 A CB -0.385 18.603 19.000 -0.019 0.000 1.143 96 A HN 0.588 8.639 8.150 -0.164 0.000 0.490 97 P HA 0.523 nan 4.420 nan 0.000 0.289 97 P C -2.039 175.122 177.300 -0.232 0.000 1.300 97 P CA -1.996 60.933 63.100 -0.285 0.000 0.828 97 P CB 1.652 33.177 31.700 -0.290 0.000 1.235 98 I N -1.435 119.132 120.570 -0.004 0.000 2.439 98 I HA 0.246 nan 4.170 nan 0.000 0.285 98 I C -1.666 174.445 176.117 -0.010 0.000 1.021 98 I CA -0.853 60.444 61.300 -0.004 0.000 1.091 98 I CB 2.880 40.876 38.000 -0.008 0.000 1.242 98 I HN 0.158 8.416 8.210 0.080 0.000 0.439 99 D N 8.921 129.169 120.400 -0.253 0.000 2.253 99 D HA 0.547 nan 4.640 nan 0.000 0.249 99 D C -2.039 174.060 176.300 -0.334 0.000 1.049 99 D CA -0.782 52.991 54.000 -0.379 0.000 0.929 99 D CB 2.030 42.283 40.800 -0.911 0.000 1.176 99 D HN 0.105 8.192 8.370 -0.472 0.000 0.437 100 H N 1.843 120.838 119.070 -0.126 0.000 2.823 100 H HA 0.515 nan 4.556 nan 0.000 0.332 100 H C -1.664 173.836 175.328 0.287 0.000 0.980 100 H CA -1.854 54.207 56.048 0.021 0.000 1.286 100 H CB 2.622 32.410 29.762 0.044 0.000 1.541 100 H HN 0.414 8.773 8.280 0.132 0.000 0.521 101 F N 5.654 125.556 119.950 -0.080 0.000 2.480 101 F HA 0.696 nan 4.527 nan 0.000 0.329 101 F C -1.456 174.176 175.800 -0.281 0.000 1.091 101 F CA -2.868 54.975 58.000 -0.260 0.000 0.972 101 F CB 2.519 41.388 39.000 -0.218 0.000 1.150 101 F HN 0.938 9.460 8.300 0.369 0.000 0.467 102 R N -0.220 120.135 120.500 -0.240 0.000 2.534 102 R HA 0.640 nan 4.340 nan 0.000 0.301 102 R C -1.600 174.550 176.300 -0.250 0.000 0.961 102 R CA -1.316 54.722 56.100 -0.104 0.000 0.871 102 R CB 3.229 33.457 30.300 -0.120 0.000 1.170 102 R HN 0.532 8.577 8.270 -0.374 0.000 0.446 103 F N 3.315 123.258 119.950 -0.013 0.000 2.470 103 F HA 0.536 nan 4.527 nan 0.000 0.329 103 F C -0.186 175.608 175.800 -0.009 0.000 1.072 103 F CA -1.359 56.631 58.000 -0.015 0.000 0.989 103 F CB 2.004 41.030 39.000 0.042 0.000 1.193 103 F HN 0.100 8.678 8.300 0.464 0.000 0.481 104 N N 1.230 120.019 118.700 0.148 0.000 2.566 104 N HA 0.298 nan 4.740 nan 0.000 0.299 104 N C 1.109 176.671 175.510 0.087 0.000 1.277 104 N CA -0.983 52.117 53.050 0.083 0.000 0.965 104 N CB 1.547 40.054 38.487 0.034 0.000 1.142 104 N HN 0.608 9.068 8.380 0.132 0.000 0.596 105 G N -1.801 107.025 108.800 0.044 0.000 2.442 105 G HA2 -0.303 nan 3.960 nan 0.000 0.219 105 G HA3 -0.303 nan 3.960 nan 0.000 0.219 105 G C 0.330 175.232 174.900 0.003 0.000 1.141 105 G CA 1.170 46.282 45.100 0.020 0.000 0.763 105 G HN 0.419 8.730 8.290 0.034 0.000 0.554 106 A N 0.068 122.895 122.820 0.012 0.000 2.209 106 A HA -0.040 nan 4.320 nan 0.000 0.212 106 A C 0.317 177.898 177.584 -0.006 0.000 1.158 106 A CA 0.122 52.158 52.037 -0.002 0.000 0.742 106 A CB -0.432 18.574 19.000 0.010 0.000 0.790 106 A HN -0.051 8.112 8.150 0.021 0.000 0.472 107 G N -3.619 105.211 108.800 0.049 0.000 2.132 107 G HA2 -0.393 nan 3.960 nan 0.000 0.228 107 G HA3 -0.393 nan 3.960 nan 0.000 0.228 107 G C -1.144 174.024 174.900 0.448 0.000 1.000 107 G CA -0.110 45.072 45.100 0.136 0.000 0.693 107 G HN -0.119 8.012 8.290 0.069 0.201 0.515 108 K N -1.848 118.701 120.400 0.247 0.000 2.238 108 K HA 0.661 nan 4.320 nan 0.000 0.239 108 K C -1.081 175.405 176.600 -0.189 0.000 0.987 108 K CA -1.836 54.495 56.287 0.073 0.000 0.857 108 K CB 2.993 35.495 32.500 0.002 0.000 1.154 108 K HN -0.788 7.561 8.250 0.164 0.000 0.439 109 V N 1.633 121.211 119.914 -0.559 0.000 2.439 109 V HA 0.239 nan 4.120 nan 0.000 0.271 109 V C 0.799 176.639 176.094 -0.423 0.000 1.040 109 V CA 1.492 63.262 62.300 -0.883 0.000 1.002 109 V CB -1.348 29.550 31.823 -1.542 0.000 1.000 109 V HN 0.094 7.964 8.190 -0.533 0.000 0.477 110 V N 2.159 121.892 119.914 -0.301 0.000 3.471 110 V HA 0.394 nan 4.120 nan 0.000 0.258 110 V C -0.505 175.524 176.094 -0.108 0.000 1.192 110 V CA 0.146 62.370 62.300 -0.128 0.000 1.116 110 V CB 0.557 32.332 31.823 -0.080 0.000 0.792 110 V HN 0.728 8.698 8.190 -0.366 0.000 0.459 111 S N -0.941 114.646 115.700 -0.187 0.000 2.543 111 S HA 0.535 nan 4.470 nan 0.000 0.271 111 S C -2.706 171.785 174.600 -0.181 0.000 1.148 111 S CA 0.256 58.373 58.200 -0.138 0.000 0.914 111 S CB 2.115 65.242 63.200 -0.121 0.000 1.096 111 S HN -0.712 7.410 8.310 -0.314 0.000 0.471 112 M N 5.143 124.707 119.600 -0.061 0.000 2.326 112 M HA 0.632 nan 4.480 nan 0.000 0.292 112 M C -2.696 173.656 176.300 0.087 0.000 1.081 112 M CA -0.342 54.994 55.300 0.060 0.000 0.919 112 M CB 4.463 37.139 32.600 0.126 0.000 1.634 112 M HN 0.359 8.631 8.290 -0.031 0.000 0.451 113 R N 3.852 124.434 120.500 0.137 0.000 2.513 113 R HA 0.691 nan 4.340 nan 0.000 0.301 113 R C -2.027 174.376 176.300 0.172 0.000 0.968 113 R CA -1.414 54.755 56.100 0.115 0.000 0.872 113 R CB 3.326 33.690 30.300 0.107 0.000 1.177 113 R HN 0.739 9.122 8.270 0.187 0.000 0.444 114 A N 5.182 128.114 122.820 0.187 0.000 2.280 114 A HA 0.592 nan 4.320 nan 0.000 0.320 114 A C -2.232 175.504 177.584 0.254 0.000 1.366 114 A CA -1.394 50.824 52.037 0.302 0.000 0.938 114 A CB 0.767 20.040 19.000 0.456 0.000 1.157 114 A HN 0.715 8.945 8.150 0.134 0.000 0.536 115 L N 5.449 126.797 121.223 0.209 0.000 2.255 115 L HA 0.615 nan 4.340 nan 0.000 0.289 115 L C -2.296 174.695 176.870 0.202 0.000 1.046 115 L CA -0.730 54.172 54.840 0.104 0.000 0.816 115 L CB 1.019 43.110 42.059 0.054 0.000 1.197 115 L HN 0.401 8.749 8.230 0.197 0.000 0.427 116 F N 1.358 121.299 119.950 -0.015 0.000 2.690 116 F HA 0.473 nan 4.527 nan 0.000 0.311 116 F C -1.900 173.884 175.800 -0.028 0.000 1.111 116 F CA -1.322 56.657 58.000 -0.036 0.000 1.003 116 F CB 2.358 41.325 39.000 -0.054 0.000 1.283 116 F HN -0.370 7.741 8.300 -0.315 0.000 0.442 117 G N 0.166 108.982 108.800 0.025 0.000 3.175 117 G HA2 0.361 nan 3.960 nan 0.000 0.255 117 G HA3 0.361 nan 3.960 nan 0.000 0.255 117 G C -0.160 174.764 174.900 0.040 0.000 1.352 117 G CA -0.914 44.154 45.100 -0.054 0.000 1.037 117 G HN 0.533 9.314 8.290 0.109 -0.426 0.556 118 E N 0.013 120.215 120.200 0.003 0.000 2.118 118 E HA -0.324 nan 4.350 nan 0.000 0.195 118 E C 2.391 178.977 176.600 -0.022 0.000 0.992 118 E CA 3.139 59.544 56.400 0.008 0.000 0.804 118 E CB -0.307 29.393 29.700 0.000 0.000 0.741 118 E HN 0.351 8.697 8.360 -0.022 0.000 0.458 119 K N -3.153 117.237 120.400 -0.016 0.000 2.442 119 K HA -0.243 nan 4.320 nan 0.000 0.198 119 K C 0.696 177.242 176.600 -0.090 0.000 1.042 119 K CA 1.961 58.236 56.287 -0.020 0.000 0.958 119 K CB -0.739 31.774 32.500 0.021 0.000 0.766 119 K HN 0.133 8.367 8.250 -0.004 0.013 0.474 120 N N -1.530 117.104 118.700 -0.110 0.000 2.235 120 N HA 0.114 nan 4.740 nan 0.000 0.209 120 N C -1.548 173.705 175.510 -0.428 0.000 1.122 120 N CA 0.166 53.103 53.050 -0.190 0.000 0.845 120 N CB 1.051 39.555 38.487 0.028 0.000 1.004 120 N HN -0.270 7.905 8.380 -0.029 0.188 0.499 121 I N -0.009 120.289 120.570 -0.453 0.000 2.328 121 I HA 0.200 nan 4.170 nan 0.000 0.287 121 I C -0.757 175.081 176.117 -0.465 0.000 1.012 121 I CA -0.235 60.865 61.300 -0.335 0.000 1.195 121 I CB 0.174 38.124 38.000 -0.083 0.000 1.350 121 I HN -0.616 7.317 8.210 -0.346 0.070 0.464 122 H N 8.104 127.149 119.070 -0.041 0.000 2.710 122 H HA 0.361 nan 4.556 nan 0.000 0.361 122 H C -1.620 173.663 175.328 -0.074 0.000 1.175 122 H CA -1.875 54.145 56.048 -0.046 0.000 1.206 122 H CB 3.457 33.190 29.762 -0.048 0.000 1.750 122 H HN 0.897 9.036 8.280 -0.235 0.000 0.553 123 A N 1.100 123.966 122.820 0.077 0.000 2.427 123 A HA 0.695 nan 4.320 nan 0.000 0.298 123 A C -1.829 175.757 177.584 0.004 0.000 1.036 123 A CA -0.455 51.583 52.037 0.001 0.000 0.701 123 A CB 1.782 20.777 19.000 -0.008 0.000 1.250 123 A HN 0.266 8.486 8.150 0.117 0.000 0.412 124 G N 1.437 110.227 108.800 -0.018 0.000 3.454 124 G HA2 0.129 nan 3.960 nan 0.000 0.162 124 G HA3 0.129 nan 3.960 nan 0.000 0.162 124 G C -2.345 172.542 174.900 -0.022 0.000 1.223 124 G CA 1.197 46.286 45.100 -0.017 0.000 1.394 124 G HN 0.242 8.511 8.290 -0.035 0.000 0.709 125 A N 0.000 122.807 122.820 -0.022 0.000 2.254 125 A HA 0.000 nan 4.320 nan 0.000 0.244 125 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 125 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 125 A HN 0.000 8.136 8.150 -0.023 0.000 0.486