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 3o1r_1_A DATA FIRST_RESID 13 DATA SEQUENCE EPLAAGAVIL RRFAFNAAEQ LIRDINDVAS QSPFRQMVTP GGYTMSVAMT DATA SEQUENCE NCGHLGWTTH RQGYLYSPID PQTNKPWPAM PQSFHNLCQR AATAAGYPDF DATA SEQUENCE QPDACLINRY APGAKLCLHQ DKDEPDLRAP IVSVSLGLPA IFQFGGLKRN DATA SEQUENCE DPLKRLLLEH GDVVVWGGES RLFYHGIQPL KAGFHPLTID CRYNLTFRQA DATA SEQUENCE GK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.614 176.600 0.024 0.000 1.382 13 E CA 0.000 56.413 56.400 0.022 0.000 0.976 13 E CB 0.000 29.709 29.700 0.015 0.000 0.812 14 P HA 0.119 nan 4.420 nan 0.000 0.269 14 P C 0.770 178.093 177.300 0.038 0.000 1.209 14 P CA -0.398 62.717 63.100 0.024 0.000 0.776 14 P CB 1.202 32.917 31.700 0.025 0.000 0.876 15 L N 1.015 122.251 121.223 0.021 0.000 1.990 15 L HA 0.013 4.377 4.340 0.039 0.000 0.213 15 L C 0.788 177.731 176.870 0.123 0.000 1.072 15 L CA 2.523 57.377 54.840 0.024 0.000 0.755 15 L CB -1.023 40.980 42.059 -0.095 0.000 0.889 15 L HN 0.787 nan 8.230 nan 0.000 0.432 16 A N -2.780 120.126 122.820 0.142 0.000 2.540 16 A HA 0.710 5.054 4.320 0.039 0.000 0.291 16 A C -0.832 176.844 177.584 0.153 0.000 1.083 16 A CA -0.405 51.776 52.037 0.240 0.000 0.650 16 A CB -0.240 19.062 19.000 0.502 0.000 1.292 16 A HN 0.506 nan 8.150 nan 0.000 0.435 17 A N -0.276 122.632 122.820 0.146 0.000 2.537 17 A HA 0.497 4.841 4.320 0.039 0.000 0.260 17 A C 1.639 179.251 177.584 0.047 0.000 1.082 17 A CA 1.295 53.378 52.037 0.077 0.000 0.765 17 A CB -1.180 17.864 19.000 0.073 0.000 1.019 17 A HN 2.851 nan 8.150 nan 0.000 0.507 18 G N 0.899 109.730 108.800 0.052 0.000 2.179 18 G HA2 0.171 4.154 3.960 0.039 0.000 0.260 18 G HA3 0.171 4.154 3.960 0.039 0.000 0.260 18 G C 0.369 175.374 174.900 0.175 0.000 0.977 18 G CA 0.506 45.670 45.100 0.106 0.000 0.641 18 G HN 2.282 nan 8.290 nan 0.000 0.533 19 A N -1.051 121.839 122.820 0.116 0.000 2.355 19 A HA 0.956 5.300 4.320 0.039 0.000 0.317 19 A C -0.488 177.109 177.584 0.020 0.000 1.094 19 A CA -0.036 52.057 52.037 0.093 0.000 0.764 19 A CB 2.645 21.690 19.000 0.074 0.000 1.230 19 A HN 1.662 nan 8.150 nan 0.000 0.448 20 V N 3.203 123.110 119.914 -0.011 0.000 3.012 20 V HA 0.653 4.796 4.120 0.039 0.000 0.307 20 V C -1.317 174.732 176.094 -0.076 0.000 1.166 20 V CA -0.660 61.616 62.300 -0.040 0.000 0.974 20 V CB 2.001 33.805 31.823 -0.031 0.000 1.040 20 V HN 0.971 nan 8.190 nan 0.000 0.428 21 I N 5.897 126.425 120.570 -0.070 0.000 2.377 21 I HA 0.546 4.739 4.170 0.039 0.000 0.293 21 I C -1.205 174.883 176.117 -0.050 0.000 0.987 21 I CA -0.713 60.541 61.300 -0.076 0.000 1.185 21 I CB 1.311 39.271 38.000 -0.067 0.000 1.341 21 I HN 0.616 nan 8.210 nan 0.000 0.455 22 L N 8.111 129.302 121.223 -0.054 0.000 2.335 22 L HA 0.499 4.862 4.340 0.039 0.000 0.268 22 L C 0.042 176.957 176.870 0.074 0.000 1.037 22 L CA -0.542 54.302 54.840 0.007 0.000 0.895 22 L CB 0.526 42.525 42.059 -0.100 0.000 1.266 22 L HN 0.561 nan 8.230 nan 0.000 0.439 23 R N 3.624 124.160 120.500 0.059 0.000 2.442 23 R HA 0.235 4.599 4.340 0.039 0.000 0.291 23 R C 0.286 176.634 176.300 0.079 0.000 1.069 23 R CA -0.524 55.607 56.100 0.051 0.000 1.022 23 R CB 0.449 30.764 30.300 0.025 0.000 0.976 23 R HN 0.441 nan 8.270 nan 0.000 0.443 24 R N 1.486 122.037 120.500 0.085 0.000 3.946 24 R HA -0.266 4.097 4.340 0.039 0.000 0.329 24 R C 0.774 177.154 176.300 0.134 0.000 1.209 24 R CA 0.917 57.081 56.100 0.107 0.000 0.909 24 R CB -2.494 27.810 30.300 0.006 0.000 1.355 24 R HN 0.719 nan 8.270 nan 0.000 0.539 25 F N 0.915 120.869 119.950 0.008 0.000 2.120 25 F HA -0.177 4.375 4.527 0.041 0.000 0.300 25 F C 2.121 177.929 175.800 0.013 0.000 1.095 25 F CA 2.327 60.328 58.000 0.002 0.000 1.249 25 F CB 0.029 39.015 39.000 -0.024 0.000 0.995 25 F HN 0.225 nan 8.300 nan 0.000 0.480 26 A N -1.346 121.566 122.820 0.154 0.000 2.345 26 A HA 0.079 4.422 4.320 0.039 0.000 0.225 26 A C 1.595 179.163 177.584 -0.027 0.000 1.243 26 A CA -0.276 51.789 52.037 0.047 0.000 0.875 26 A CB -1.407 17.617 19.000 0.040 0.000 0.929 26 A HN 0.501 nan 8.150 nan 0.000 0.502 27 F N 1.377 121.255 119.950 -0.119 0.000 2.095 27 F HA -0.248 4.303 4.527 0.039 0.000 0.298 27 F C 1.913 177.691 175.800 -0.037 0.000 1.104 27 F CA 2.442 60.385 58.000 -0.095 0.000 1.232 27 F CB -0.244 38.742 39.000 -0.024 0.000 0.987 27 F HN 0.389 nan 8.300 nan 0.000 0.475 28 N N -0.380 118.401 118.700 0.135 0.000 2.244 28 N HA -0.087 4.677 4.740 0.039 0.000 0.183 28 N C 1.612 177.106 175.510 -0.026 0.000 1.016 28 N CA 0.686 53.772 53.050 0.060 0.000 0.866 28 N CB -0.251 38.264 38.487 0.047 0.000 0.980 28 N HN 0.330 nan 8.380 nan 0.000 0.430 29 A N 0.579 123.373 122.820 -0.042 0.000 2.251 29 A HA 0.335 4.679 4.320 0.039 0.000 0.209 29 A C 2.117 179.683 177.584 -0.029 0.000 1.187 29 A CA 0.534 52.556 52.037 -0.024 0.000 0.823 29 A CB -0.198 18.799 19.000 -0.006 0.000 0.846 29 A HN 0.297 nan 8.150 nan 0.000 0.486 30 A N 0.515 123.280 122.820 -0.092 0.000 1.933 30 A HA -0.158 4.186 4.320 0.039 0.000 0.218 30 A C 1.862 179.451 177.584 0.009 0.000 1.175 30 A CA 1.528 53.515 52.037 -0.082 0.000 0.628 30 A CB -0.402 18.466 19.000 -0.221 0.000 0.814 30 A HN 0.609 nan 8.150 nan 0.000 0.444 31 E N -0.920 119.281 120.200 0.000 0.000 2.077 31 E HA -0.271 4.102 4.350 0.039 0.000 0.193 31 E C 2.230 178.856 176.600 0.043 0.000 0.989 31 E CA 1.478 57.895 56.400 0.028 0.000 0.800 31 E CB -0.152 29.555 29.700 0.011 0.000 0.746 31 E HN 0.694 nan 8.360 nan 0.000 0.452 32 Q N 1.169 120.994 119.800 0.042 0.000 2.119 32 Q HA -0.099 4.264 4.340 0.039 0.000 0.201 32 Q C 2.066 178.133 176.000 0.111 0.000 0.972 32 Q CA 1.110 56.951 55.803 0.063 0.000 0.847 32 Q CB -0.198 28.575 28.738 0.058 0.000 0.903 32 Q HN 0.272 nan 8.270 nan 0.000 0.433 33 L N -0.348 120.949 121.223 0.125 0.000 2.079 33 L HA -0.194 4.170 4.340 0.039 0.000 0.210 33 L C 2.270 179.252 176.870 0.187 0.000 1.081 33 L CA 1.181 56.147 54.840 0.208 0.000 0.752 33 L CB -0.425 41.672 42.059 0.064 0.000 0.896 33 L HN 0.299 nan 8.230 nan 0.000 0.433 34 I N -0.945 119.678 120.570 0.089 0.000 2.406 34 I HA -0.205 3.989 4.170 0.039 0.000 0.249 34 I C 2.715 178.859 176.117 0.045 0.000 1.122 34 I CA 0.813 62.137 61.300 0.040 0.000 1.431 34 I CB -0.217 37.823 38.000 0.067 0.000 1.087 34 I HN 0.153 nan 8.210 nan 0.000 0.424 35 R N 0.678 121.214 120.500 0.059 0.000 2.091 35 R HA -0.191 4.172 4.340 0.039 0.000 0.238 35 R C 1.704 178.023 176.300 0.032 0.000 1.136 35 R CA 1.685 57.811 56.100 0.044 0.000 0.959 35 R CB -0.404 29.919 30.300 0.038 0.000 0.856 35 R HN 0.365 nan 8.270 nan 0.000 0.437 36 D N 0.406 120.837 120.400 0.053 0.000 2.183 36 D HA -0.050 4.613 4.640 0.039 0.000 0.203 36 D C 1.900 178.181 176.300 -0.031 0.000 0.969 36 D CA 0.761 54.745 54.000 -0.027 0.000 0.842 36 D CB -0.057 40.688 40.800 -0.092 0.000 0.957 36 D HN 0.215 nan 8.370 nan 0.000 0.484 37 I N 1.267 121.906 120.570 0.115 0.000 2.208 37 I HA -0.277 3.917 4.170 0.039 0.000 0.245 37 I C 1.949 178.073 176.117 0.012 0.000 1.097 37 I CA 0.837 62.184 61.300 0.078 0.000 1.363 37 I CB -0.169 37.769 38.000 -0.103 0.000 1.051 37 I HN -0.051 nan 8.210 nan 0.000 0.413 38 N N 0.593 119.306 118.700 0.022 0.000 2.166 38 N HA -0.221 4.542 4.740 0.039 0.000 0.186 38 N C 1.511 177.034 175.510 0.022 0.000 1.019 38 N CA 1.545 54.628 53.050 0.055 0.000 0.856 38 N CB -0.475 38.048 38.487 0.060 0.000 0.993 38 N HN 0.386 nan 8.380 nan 0.000 0.426 39 D N 0.329 120.722 120.400 -0.011 0.000 2.097 39 D HA -0.055 4.608 4.640 0.039 0.000 0.197 39 D C 1.921 178.189 176.300 -0.054 0.000 0.984 39 D CA 0.530 54.510 54.000 -0.033 0.000 0.826 39 D CB 0.078 40.845 40.800 -0.056 0.000 0.973 39 D HN -0.088 nan 8.370 nan 0.000 0.460 40 V N 0.801 120.663 119.914 -0.088 0.000 2.255 40 V HA -0.242 3.902 4.120 0.039 0.000 0.247 40 V C 2.515 178.556 176.094 -0.089 0.000 1.051 40 V CA 1.948 64.190 62.300 -0.097 0.000 1.018 40 V CB -0.946 30.799 31.823 -0.131 0.000 0.641 40 V HN 0.346 nan 8.190 nan 0.000 0.445 41 A N 0.425 123.174 122.820 -0.119 0.000 2.067 41 A HA -0.157 4.186 4.320 0.039 0.000 0.219 41 A C 2.455 180.023 177.584 -0.026 0.000 1.158 41 A CA 1.775 53.725 52.037 -0.146 0.000 0.661 41 A CB -0.616 18.316 19.000 -0.115 0.000 0.801 41 A HN 0.706 nan 8.150 nan 0.000 0.452 42 S N -0.969 114.729 115.700 -0.003 0.000 2.474 42 S HA -0.157 4.336 4.470 0.039 0.000 0.235 42 S C 1.701 176.300 174.600 -0.002 0.000 0.997 42 S CA 1.357 59.565 58.200 0.012 0.000 0.949 42 S CB -0.193 63.014 63.200 0.012 0.000 0.766 42 S HN 0.713 nan 8.310 nan 0.000 0.517 43 Q N 0.241 120.033 119.800 -0.014 0.000 2.481 43 Q HA 0.333 4.697 4.340 0.039 0.000 0.219 43 Q C 0.092 176.081 176.000 -0.018 0.000 0.920 43 Q CA 0.382 56.175 55.803 -0.017 0.000 0.915 43 Q CB 0.469 29.197 28.738 -0.017 0.000 1.057 43 Q HN 0.367 nan 8.270 nan 0.000 0.581 44 S N 2.267 117.965 115.700 -0.003 0.000 2.516 44 S HA 0.371 4.865 4.470 0.039 0.000 0.268 44 S C -2.539 172.051 174.600 -0.016 0.000 1.251 44 S CA -1.135 57.079 58.200 0.024 0.000 1.153 44 S CB 1.122 64.430 63.200 0.180 0.000 1.009 44 S HN -0.003 nan 8.310 nan 0.000 0.479 45 P HA 0.127 nan 4.420 nan 0.000 0.269 45 P C -0.283 177.019 177.300 0.004 0.000 1.215 45 P CA -0.301 62.806 63.100 0.012 0.000 0.780 45 P CB 0.274 32.015 31.700 0.068 0.000 0.898 46 F N 1.994 122.007 119.950 0.105 0.000 2.602 46 F HA 0.145 4.695 4.527 0.038 0.000 0.367 46 F C 1.706 177.559 175.800 0.089 0.000 1.126 46 F CA 0.945 59.007 58.000 0.104 0.000 1.321 46 F CB 0.336 39.397 39.000 0.103 0.000 1.094 46 F HN 0.237 nan 8.300 nan 0.000 0.594 47 R N 2.728 123.392 120.500 0.273 0.000 2.707 47 R HA 0.326 4.689 4.340 0.039 0.000 0.272 47 R C -1.927 174.469 176.300 0.160 0.000 1.011 47 R CA -1.027 55.182 56.100 0.182 0.000 0.893 47 R CB 0.963 31.346 30.300 0.137 0.000 1.233 47 R HN 0.697 nan 8.270 nan 0.000 0.464 48 Q N 2.858 122.727 119.800 0.114 0.000 2.314 48 Q HA 0.359 4.723 4.340 0.039 0.000 0.257 48 Q C -0.073 175.983 176.000 0.093 0.000 0.975 48 Q CA -0.119 55.738 55.803 0.089 0.000 0.933 48 Q CB 1.441 30.216 28.738 0.061 0.000 1.195 48 Q HN 0.429 nan 8.270 nan 0.000 0.426 49 M N 1.551 121.216 119.600 0.108 0.000 2.228 49 M HA 0.254 4.758 4.480 0.039 0.000 0.326 49 M C -0.290 176.071 176.300 0.102 0.000 1.122 49 M CA -0.452 54.911 55.300 0.105 0.000 1.161 49 M CB 0.894 33.568 32.600 0.123 0.000 1.437 49 M HN 0.266 nan 8.290 nan 0.000 0.465 50 V N 1.070 121.038 119.914 0.089 0.000 2.435 50 V HA 0.267 4.411 4.120 0.039 0.000 0.290 50 V C 0.465 176.627 176.094 0.114 0.000 1.030 50 V CA -0.838 61.516 62.300 0.091 0.000 0.881 50 V CB 1.380 33.235 31.823 0.054 0.000 0.983 50 V HN 0.999 nan 8.190 nan 0.000 0.445 51 T N 3.205 117.852 114.554 0.155 0.000 2.802 51 T HA 0.159 4.533 4.350 0.039 0.000 0.305 51 T C -1.626 173.150 174.700 0.126 0.000 1.053 51 T CA -1.071 61.151 62.100 0.204 0.000 1.058 51 T CB 0.597 69.619 68.868 0.256 0.000 0.988 51 T HN 0.452 nan 8.240 nan 0.000 0.539 52 P HA -0.006 nan 4.420 nan 0.000 0.216 52 P C 1.669 178.973 177.300 0.006 0.000 1.150 52 P CA 1.345 64.464 63.100 0.032 0.000 0.843 52 P CB -0.426 31.263 31.700 -0.018 0.000 0.787 53 G N -1.935 106.889 108.800 0.039 0.000 2.744 53 G HA2 0.193 4.176 3.960 0.039 0.000 0.211 53 G HA3 0.193 4.176 3.960 0.039 0.000 0.211 53 G C 1.058 175.868 174.900 -0.149 0.000 1.143 53 G CA 0.560 45.659 45.100 -0.001 0.000 0.788 53 G HN 0.451 nan 8.290 nan 0.000 0.534 54 G N -1.787 106.941 108.800 -0.121 0.000 2.148 54 G HA2 -0.233 3.750 3.960 0.039 0.000 0.203 54 G HA3 -0.233 3.750 3.960 0.039 0.000 0.203 54 G C -0.026 174.700 174.900 -0.290 0.000 0.993 54 G CA -0.212 44.759 45.100 -0.216 0.000 0.661 54 G HN 0.422 nan 8.290 nan 0.000 0.518 55 Y N 1.167 121.495 120.300 0.046 0.000 2.323 55 Y HA 0.556 5.128 4.550 0.038 0.000 0.331 55 Y C 1.090 177.019 175.900 0.049 0.000 1.092 55 Y CA -0.367 57.759 58.100 0.044 0.000 1.150 55 Y CB 1.594 40.081 38.460 0.045 0.000 1.200 55 Y HN 0.042 nan 8.280 nan 0.000 0.472 56 T N 5.195 119.871 114.554 0.204 0.000 2.794 56 T HA 0.256 4.630 4.350 0.039 0.000 0.296 56 T C 0.224 174.994 174.700 0.116 0.000 0.949 56 T CA -0.545 61.633 62.100 0.131 0.000 1.101 56 T CB 0.183 69.107 68.868 0.095 0.000 0.905 56 T HN 0.454 nan 8.240 nan 0.000 0.516 57 M N 2.279 121.936 119.600 0.096 0.000 2.248 57 M HA 0.071 4.575 4.480 0.039 0.000 0.337 57 M C 1.835 178.147 176.300 0.021 0.000 1.121 57 M CA -0.205 55.129 55.300 0.057 0.000 1.155 57 M CB 0.711 33.341 32.600 0.050 0.000 1.514 57 M HN 0.823 nan 8.290 nan 0.000 0.452 58 S N 0.672 116.368 115.700 -0.008 0.000 2.436 58 S HA 0.049 4.543 4.470 0.039 0.000 0.228 58 S C 0.608 175.152 174.600 -0.092 0.000 1.014 58 S CA -0.131 58.053 58.200 -0.027 0.000 0.950 58 S CB -0.223 62.971 63.200 -0.010 0.000 0.784 58 S HN 0.525 nan 8.310 nan 0.000 0.504 59 V N 2.562 122.376 119.914 -0.166 0.000 2.583 59 V HA 0.625 4.769 4.120 0.039 0.000 0.287 59 V C 0.613 176.619 176.094 -0.146 0.000 1.051 59 V CA -0.334 61.772 62.300 -0.324 0.000 1.010 59 V CB 0.612 32.139 31.823 -0.492 0.000 0.988 59 V HN 0.605 nan 8.190 nan 0.000 0.478 60 A N 6.883 129.632 122.820 -0.118 0.000 2.310 60 A HA 0.897 5.240 4.320 0.039 0.000 0.299 60 A C -0.361 177.357 177.584 0.224 0.000 1.147 60 A CA -0.500 51.572 52.037 0.057 0.000 0.818 60 A CB 0.712 19.740 19.000 0.047 0.000 1.096 60 A HN 0.830 nan 8.150 nan 0.000 0.495 61 M N 0.628 120.424 119.600 0.328 0.000 2.593 61 M HA 0.605 5.108 4.480 0.039 0.000 0.290 61 M C -0.227 176.183 176.300 0.183 0.000 1.244 61 M CA -0.335 55.145 55.300 0.300 0.000 0.857 61 M CB 2.795 35.485 32.600 0.151 0.000 1.738 61 M HN 0.814 nan 8.290 nan 0.000 0.461 62 T N -0.151 114.392 114.554 -0.018 0.000 2.671 62 T HA 0.574 4.948 4.350 0.039 0.000 0.300 62 T C -1.962 172.585 174.700 -0.255 0.000 1.238 62 T CA -0.741 61.280 62.100 -0.132 0.000 1.020 62 T CB 1.745 70.420 68.868 -0.321 0.000 1.503 62 T HN 0.755 nan 8.240 nan 0.000 0.497 63 N N -0.301 118.165 118.700 -0.390 0.000 2.416 63 N HA 0.661 5.425 4.740 0.039 0.000 0.276 63 N C -1.145 174.219 175.510 -0.243 0.000 1.261 63 N CA -0.395 52.329 53.050 -0.543 0.000 0.790 63 N CB 1.979 39.657 38.487 -1.347 0.000 1.554 63 N HN 0.987 nan 8.380 nan 0.000 0.481 64 C N -1.451 117.757 119.300 -0.154 0.000 3.154 64 C HA 1.008 5.491 4.460 0.039 0.000 0.312 64 C C 0.648 175.641 174.990 0.005 0.000 1.349 64 C CA -0.202 58.810 59.018 -0.009 0.000 1.518 64 C CB 0.823 28.547 27.740 -0.025 0.000 1.934 64 C HN 1.005 nan 8.230 nan 0.000 0.462 65 G N 0.190 109.037 108.800 0.080 0.000 2.566 65 G HA2 0.081 4.064 3.960 0.039 0.000 0.599 65 G HA3 0.081 4.064 3.960 0.039 0.000 0.599 65 G C -0.038 174.967 174.900 0.175 0.000 1.292 65 G CA 0.968 46.134 45.100 0.110 0.000 0.922 65 G HN 1.981 nan 8.290 nan 0.000 0.514 66 H N -0.287 118.825 119.070 0.071 0.000 2.353 66 H HA 0.217 4.797 4.556 0.039 0.000 0.300 66 H C 1.219 176.637 175.328 0.151 0.000 1.090 66 H CA 2.285 58.388 56.048 0.091 0.000 1.327 66 H CB -0.102 29.686 29.762 0.044 0.000 1.383 66 H HN 0.482 nan 8.280 nan 0.000 0.508 67 L N -0.099 121.045 121.223 -0.132 0.000 2.362 67 L HA 0.572 4.935 4.340 0.039 0.000 0.271 67 L C 0.184 176.987 176.870 -0.111 0.000 1.002 67 L CA -0.639 54.104 54.840 -0.161 0.000 0.818 67 L CB 2.524 44.414 42.059 -0.282 0.000 1.298 67 L HN 0.295 nan 8.230 nan 0.000 0.420 68 G N 0.385 109.116 108.800 -0.115 0.000 2.566 68 G HA2 0.376 4.360 3.960 0.039 0.000 0.311 68 G HA3 0.376 4.360 3.960 0.039 0.000 0.311 68 G C -2.126 172.720 174.900 -0.089 0.000 1.322 68 G CA -0.444 44.316 45.100 -0.567 0.000 0.969 68 G HN 0.581 nan 8.290 nan 0.000 0.490 69 W N 2.272 123.375 121.300 -0.327 0.000 2.266 69 W HA 0.577 5.257 4.660 0.034 0.000 0.317 69 W C 0.288 176.631 176.519 -0.293 0.000 1.310 69 W CA 0.381 57.433 57.345 -0.489 0.000 1.207 69 W CB 1.465 30.630 29.460 -0.492 0.000 1.199 69 W HN 0.595 nan 8.180 nan 0.000 0.544 70 T N 3.514 117.545 114.554 -0.872 0.000 2.816 70 T HA 0.513 4.886 4.350 0.039 0.000 0.299 70 T C -0.360 173.706 174.700 -1.057 0.000 1.230 70 T CA -0.395 61.276 62.100 -0.715 0.000 1.007 70 T CB 0.834 69.585 68.868 -0.194 0.000 1.289 70 T HN 0.438 nan 8.240 nan 0.000 0.508 71 T N -0.042 114.152 114.554 -0.600 0.000 2.944 71 T HA 0.828 5.202 4.350 0.039 0.000 0.284 71 T C -0.220 174.436 174.700 -0.073 0.000 1.010 71 T CA -0.507 61.415 62.100 -0.296 0.000 1.025 71 T CB 1.109 69.944 68.868 -0.055 0.000 1.079 71 T HN 0.989 nan 8.240 nan 0.000 0.516 72 H N -1.297 117.720 119.070 -0.087 0.000 2.984 72 H HA 0.533 5.112 4.556 0.038 0.000 0.277 72 H C 0.999 176.301 175.328 -0.043 0.000 1.502 72 H CA -1.284 54.729 56.048 -0.057 0.000 1.195 72 H CB 0.937 30.663 29.762 -0.060 0.000 1.866 72 H HN 0.414 nan 8.280 nan 0.000 0.594 73 R N -0.432 120.010 120.500 -0.096 0.000 2.105 73 R HA -0.138 4.226 4.340 0.039 0.000 0.239 73 R C 1.274 177.458 176.300 -0.195 0.000 1.135 73 R CA 2.191 58.207 56.100 -0.140 0.000 0.967 73 R CB -0.145 30.061 30.300 -0.155 0.000 0.861 73 R HN 0.610 nan 8.270 nan 0.000 0.442 74 Q N -1.219 118.321 119.800 -0.433 0.000 2.403 74 Q HA 0.198 4.561 4.340 0.039 0.000 0.203 74 Q C 0.461 176.410 176.000 -0.085 0.000 0.932 74 Q CA 0.473 56.096 55.803 -0.299 0.000 0.945 74 Q CB 1.450 29.933 28.738 -0.425 0.000 1.045 74 Q HN 0.433 nan 8.270 nan 0.000 0.511 75 G N -1.233 107.597 108.800 0.050 0.000 2.302 75 G HA2 -0.030 3.953 3.960 0.039 0.000 0.264 75 G HA3 -0.030 3.953 3.960 0.039 0.000 0.264 75 G C -1.836 173.089 174.900 0.042 0.000 1.335 75 G CA -1.082 43.977 45.100 -0.067 0.000 0.982 75 G HN -0.054 nan 8.290 nan 0.000 0.473 76 Y N -0.545 119.716 120.300 -0.065 0.000 2.387 76 Y HA 0.893 5.466 4.550 0.037 0.000 0.330 76 Y C 0.358 176.030 175.900 -0.380 0.000 1.133 76 Y CA -1.383 56.514 58.100 -0.339 0.000 1.152 76 Y CB 1.732 40.110 38.460 -0.137 0.000 1.215 76 Y HN 0.760 nan 8.280 nan 0.000 0.466 77 L N 1.762 122.689 121.223 -0.493 0.000 2.545 77 L HA 0.502 4.865 4.340 0.039 0.000 0.258 77 L C -2.109 174.492 176.870 -0.448 0.000 0.942 77 L CA -0.806 53.809 54.840 -0.376 0.000 0.855 77 L CB 1.586 43.354 42.059 -0.484 0.000 1.374 77 L HN 0.526 nan 8.230 nan 0.000 0.411 78 Y N 2.491 122.726 120.300 -0.108 0.000 2.316 78 Y HA 0.633 5.205 4.550 0.036 0.000 0.331 78 Y C 0.507 176.380 175.900 -0.045 0.000 1.083 78 Y CA 0.452 58.517 58.100 -0.059 0.000 1.206 78 Y CB 1.883 40.339 38.460 -0.007 0.000 1.195 78 Y HN 0.637 nan 8.280 nan 0.000 0.497 79 S N 4.106 119.920 115.700 0.190 0.000 2.548 79 S HA 0.401 4.894 4.470 0.039 0.000 0.286 79 S C -2.174 172.588 174.600 0.269 0.000 1.098 79 S CA -1.894 56.408 58.200 0.171 0.000 0.930 79 S CB 1.524 64.799 63.200 0.125 0.000 1.070 79 S HN 0.436 nan 8.310 nan 0.000 0.480 80 P HA 0.200 nan 4.420 nan 0.000 0.241 80 P C -0.202 177.159 177.300 0.102 0.000 1.191 80 P CA 0.310 63.497 63.100 0.146 0.000 0.771 80 P CB 0.070 31.842 31.700 0.121 0.000 0.929 81 I N 0.795 121.344 120.570 -0.034 0.000 2.474 81 I HA 0.247 4.441 4.170 0.039 0.000 0.294 81 I C 0.167 175.882 176.117 -0.670 0.000 1.005 81 I CA -1.369 59.739 61.300 -0.320 0.000 1.113 81 I CB 1.576 39.473 38.000 -0.172 0.000 1.289 81 I HN -0.188 nan 8.210 nan 0.000 0.436 82 D N 8.874 128.541 120.400 -1.223 0.000 2.339 82 D HA 0.152 4.816 4.640 0.039 0.000 0.256 82 D C -1.637 174.320 176.300 -0.573 0.000 1.214 82 D CA -1.788 51.330 54.000 -1.471 0.000 0.877 82 D CB 1.581 41.482 40.800 -1.499 0.000 1.111 82 D HN 0.215 nan 8.370 nan 0.000 0.478 83 P HA -0.112 nan 4.420 nan 0.000 0.230 83 P C 1.069 178.296 177.300 -0.122 0.000 1.158 83 P CA 0.761 63.770 63.100 -0.151 0.000 0.769 83 P CB 0.408 32.073 31.700 -0.057 0.000 0.807 84 Q N 0.433 120.147 119.800 -0.142 0.000 2.163 84 Q HA -0.051 4.312 4.340 0.039 0.000 0.198 84 Q C 1.854 177.791 176.000 -0.105 0.000 0.954 84 Q CA 1.863 57.614 55.803 -0.086 0.000 0.851 84 Q CB -0.113 28.601 28.738 -0.041 0.000 0.928 84 Q HN 0.246 nan 8.270 nan 0.000 0.459 85 T N -3.635 110.818 114.554 -0.168 0.000 3.037 85 T HA 0.159 4.533 4.350 0.039 0.000 0.251 85 T C 0.295 174.907 174.700 -0.145 0.000 1.079 85 T CA 0.531 62.545 62.100 -0.143 0.000 1.067 85 T CB -0.099 68.671 68.868 -0.162 0.000 0.948 85 T HN 0.512 nan 8.240 nan 0.000 0.496 86 N N 0.636 119.227 118.700 -0.183 0.000 2.741 86 N HA -0.149 4.615 4.740 0.039 0.000 0.251 86 N C -0.690 174.722 175.510 -0.163 0.000 1.112 86 N CA 0.887 53.841 53.050 -0.160 0.000 0.750 86 N CB -1.099 37.327 38.487 -0.101 0.000 1.119 86 N HN 0.576 nan 8.380 nan 0.000 0.561 87 K N -0.317 119.954 120.400 -0.215 0.000 2.340 87 K HA 0.518 4.862 4.320 0.039 0.000 0.244 87 K C -2.684 173.758 176.600 -0.265 0.000 0.973 87 K CA -2.159 54.019 56.287 -0.182 0.000 0.828 87 K CB 1.489 33.906 32.500 -0.138 0.000 1.226 87 K HN -0.237 nan 8.250 nan 0.000 0.437 88 P HA -0.092 nan 4.420 nan 0.000 0.266 88 P C -0.862 176.344 177.300 -0.156 0.000 1.193 88 P CA 0.114 63.130 63.100 -0.140 0.000 0.770 88 P CB 0.261 31.956 31.700 -0.007 0.000 0.836 89 W N 3.128 124.426 121.300 -0.002 0.000 2.187 89 W HA 0.137 4.821 4.660 0.040 0.000 0.348 89 W C -1.641 174.865 176.519 -0.021 0.000 1.282 89 W CA -1.189 56.147 57.345 -0.015 0.000 1.271 89 W CB -1.437 28.019 29.460 -0.006 0.000 1.170 89 W HN 0.358 nan 8.180 nan 0.000 0.583 90 P HA 0.093 nan 4.420 nan 0.000 0.267 90 P C -0.364 176.980 177.300 0.074 0.000 1.200 90 P CA -0.117 63.031 63.100 0.080 0.000 0.772 90 P CB 0.351 32.066 31.700 0.024 0.000 0.855 91 A N 3.550 126.387 122.820 0.028 0.000 2.520 91 A HA 0.061 4.405 4.320 0.039 0.000 0.235 91 A C 0.549 178.117 177.584 -0.025 0.000 1.065 91 A CA -0.084 51.962 52.037 0.015 0.000 0.764 91 A CB -0.527 18.466 19.000 -0.012 0.000 1.002 91 A HN 0.652 nan 8.150 nan 0.000 0.502 92 M N 2.942 122.546 119.600 0.007 0.000 2.303 92 M HA 0.163 4.666 4.480 0.039 0.000 0.350 92 M C -2.100 174.150 176.300 -0.083 0.000 1.518 92 M CA -1.329 53.971 55.300 -0.001 0.000 1.070 92 M CB 0.146 32.838 32.600 0.152 0.000 1.910 92 M HN 0.361 nan 8.290 nan 0.000 0.458 93 P HA -0.047 nan 4.420 nan 0.000 0.268 93 P C 0.034 177.314 177.300 -0.033 0.000 1.205 93 P CA -0.135 62.814 63.100 -0.252 0.000 0.771 93 P CB 0.504 31.870 31.700 -0.557 0.000 0.858 94 Q N 2.471 122.267 119.800 -0.007 0.000 2.181 94 Q HA -0.186 4.177 4.340 0.039 0.000 0.205 94 Q C 1.629 177.705 176.000 0.127 0.000 0.980 94 Q CA 2.535 58.370 55.803 0.053 0.000 0.862 94 Q CB -0.380 28.362 28.738 0.008 0.000 0.905 94 Q HN 0.597 nan 8.270 nan 0.000 0.429 95 S N -0.389 115.389 115.700 0.130 0.000 2.368 95 S HA -0.127 4.367 4.470 0.039 0.000 0.225 95 S C 1.827 176.629 174.600 0.336 0.000 1.030 95 S CA 1.074 59.394 58.200 0.200 0.000 0.999 95 S CB -0.667 62.654 63.200 0.202 0.000 0.844 95 S HN 0.295 nan 8.310 nan 0.000 0.459 96 F N 2.157 122.179 119.950 0.120 0.000 2.113 96 F HA 0.035 4.585 4.527 0.039 0.000 0.297 96 F C 2.844 178.657 175.800 0.021 0.000 1.103 96 F CA 1.015 59.142 58.000 0.212 0.000 1.248 96 F CB -1.370 37.852 39.000 0.369 0.000 0.999 96 F HN 0.372 nan 8.300 nan 0.000 0.475 97 H N -0.044 119.143 119.070 0.196 0.000 2.353 97 H HA -0.158 4.422 4.556 0.039 0.000 0.300 97 H C 2.051 177.323 175.328 -0.093 0.000 1.090 97 H CA 1.741 57.778 56.048 -0.019 0.000 1.327 97 H CB -0.300 29.463 29.762 0.003 0.000 1.383 97 H HN 0.160 nan 8.280 nan 0.000 0.508 98 N N 0.781 119.549 118.700 0.115 0.000 2.142 98 N HA -0.123 4.640 4.740 0.039 0.000 0.186 98 N C 2.208 177.712 175.510 -0.010 0.000 1.023 98 N CA 0.688 53.775 53.050 0.062 0.000 0.852 98 N CB -0.528 38.008 38.487 0.081 0.000 0.998 98 N HN 0.299 nan 8.380 nan 0.000 0.424 99 L N 0.414 121.631 121.223 -0.009 0.000 2.017 99 L HA -0.162 4.201 4.340 0.039 0.000 0.208 99 L C 2.401 179.197 176.870 -0.122 0.000 1.073 99 L CA 1.583 56.423 54.840 0.001 0.000 0.745 99 L CB -1.432 40.640 42.059 0.022 0.000 0.894 99 L HN 0.379 nan 8.230 nan 0.000 0.432 100 C N 0.235 119.279 119.300 -0.426 0.000 2.398 100 C HA -0.218 4.265 4.460 0.039 0.000 0.276 100 C C 2.969 177.744 174.990 -0.358 0.000 1.222 100 C CA 1.554 60.175 59.018 -0.663 0.000 1.746 100 C CB -0.869 26.034 27.740 -1.395 0.000 2.039 100 C HN 0.682 nan 8.230 nan 0.000 0.470 101 Q N 0.441 120.050 119.800 -0.319 0.000 2.079 101 Q HA -0.155 4.209 4.340 0.039 0.000 0.200 101 Q C 2.450 178.413 176.000 -0.062 0.000 0.974 101 Q CA 1.585 57.278 55.803 -0.184 0.000 0.840 101 Q CB -0.432 28.211 28.738 -0.157 0.000 0.898 101 Q HN 0.708 nan 8.270 nan 0.000 0.430 102 R N -0.281 120.218 120.500 -0.002 0.000 2.092 102 R HA -0.056 4.307 4.340 0.039 0.000 0.231 102 R C 2.333 178.656 176.300 0.037 0.000 1.119 102 R CA 1.140 57.314 56.100 0.123 0.000 0.970 102 R CB -0.303 30.156 30.300 0.266 0.000 0.864 102 R HN 0.269 nan 8.270 nan 0.000 0.440 103 A N 1.286 124.000 122.820 -0.177 0.000 1.897 103 A HA -0.019 4.324 4.320 0.039 0.000 0.215 103 A C 2.382 179.737 177.584 -0.382 0.000 1.181 103 A CA 1.394 53.011 52.037 -0.699 0.000 0.620 103 A CB -0.541 18.097 19.000 -0.603 0.000 0.821 103 A HN 0.360 nan 8.150 nan 0.000 0.443 104 A N -0.737 121.972 122.820 -0.185 0.000 1.908 104 A HA -0.126 4.217 4.320 0.039 0.000 0.218 104 A C 2.308 179.888 177.584 -0.007 0.000 1.181 104 A CA 2.426 54.431 52.037 -0.053 0.000 0.627 104 A CB -1.366 17.689 19.000 0.092 0.000 0.818 104 A HN 0.425 nan 8.150 nan 0.000 0.445 105 T N 0.260 114.800 114.554 -0.023 0.000 2.708 105 T HA -0.039 4.335 4.350 0.039 0.000 0.266 105 T C 2.189 176.867 174.700 -0.037 0.000 1.037 105 T CA 1.678 63.773 62.100 -0.009 0.000 1.146 105 T CB -0.449 68.427 68.868 0.012 0.000 0.865 105 T HN 0.611 nan 8.240 nan 0.000 0.435 106 A N 1.131 123.908 122.820 -0.071 0.000 1.969 106 A HA 0.282 4.626 4.320 0.039 0.000 0.218 106 A C 2.413 179.936 177.584 -0.102 0.000 1.169 106 A CA 1.508 53.503 52.037 -0.071 0.000 0.635 106 A CB -0.706 18.232 19.000 -0.103 0.000 0.810 106 A HN 0.500 nan 8.150 nan 0.000 0.445 107 A N -1.890 120.857 122.820 -0.123 0.000 2.238 107 A HA 0.421 4.765 4.320 0.039 0.000 0.208 107 A C 1.646 179.172 177.584 -0.095 0.000 1.177 107 A CA 1.165 53.160 52.037 -0.070 0.000 0.804 107 A CB -0.746 18.243 19.000 -0.018 0.000 0.823 107 A HN 1.840 nan 8.150 nan 0.000 0.482 108 G N -2.390 106.326 108.800 -0.139 0.000 2.134 108 G HA2 -0.247 3.736 3.960 0.039 0.000 0.209 108 G HA3 -0.247 3.736 3.960 0.039 0.000 0.209 108 G C -0.148 174.474 174.900 -0.464 0.000 0.993 108 G CA 0.210 45.136 45.100 -0.289 0.000 0.669 108 G HN 0.495 nan 8.290 nan 0.000 0.519 109 Y N -0.009 120.234 120.300 -0.094 0.000 2.495 109 Y HA 0.357 4.929 4.550 0.038 0.000 0.362 109 Y C -1.129 174.754 175.900 -0.029 0.000 0.956 109 Y CA -1.573 56.476 58.100 -0.085 0.000 1.127 109 Y CB 1.385 39.742 38.460 -0.171 0.000 1.173 109 Y HN 0.131 nan 8.280 nan 0.000 0.639 110 P HA -0.097 nan 4.420 nan 0.000 0.226 110 P C 0.253 177.599 177.300 0.076 0.000 1.153 110 P CA 1.338 64.469 63.100 0.051 0.000 0.777 110 P CB 0.561 32.268 31.700 0.012 0.000 0.794 111 D N -1.305 119.159 120.400 0.106 0.000 2.340 111 D HA 0.052 4.715 4.640 0.039 0.000 0.217 111 D C 0.318 176.708 176.300 0.151 0.000 1.081 111 D CA -0.349 53.711 54.000 0.099 0.000 0.842 111 D CB -0.418 40.429 40.800 0.078 0.000 0.934 111 D HN 0.094 nan 8.370 nan 0.000 0.511 112 F N 2.571 122.513 119.950 -0.013 0.000 2.578 112 F HA 0.080 4.631 4.527 0.040 0.000 0.376 112 F C 0.243 176.002 175.800 -0.069 0.000 1.085 112 F CA -0.072 57.895 58.000 -0.055 0.000 1.260 112 F CB 0.511 39.449 39.000 -0.104 0.000 1.095 112 F HN -0.236 nan 8.300 nan 0.000 0.573 113 Q N 8.400 127.993 119.800 -0.345 0.000 2.558 113 Q HA 0.293 4.657 4.340 0.039 0.000 0.252 113 Q C -2.520 173.134 176.000 -0.577 0.000 1.015 113 Q CA -1.865 53.700 55.803 -0.397 0.000 0.720 113 Q CB 1.306 29.976 28.738 -0.114 0.000 1.215 113 Q HN 0.444 nan 8.270 nan 0.000 0.500 114 P HA 0.128 nan 4.420 nan 0.000 0.274 114 P C -0.183 177.027 177.300 -0.150 0.000 1.231 114 P CA -0.097 62.662 63.100 -0.569 0.000 0.790 114 P CB 0.981 32.388 31.700 -0.488 0.000 0.951 115 D N -0.606 119.764 120.400 -0.050 0.000 2.563 115 D HA 0.453 5.117 4.640 0.039 0.000 0.237 115 D C -0.404 175.918 176.300 0.036 0.000 1.282 115 D CA -0.588 53.435 54.000 0.038 0.000 0.816 115 D CB 0.125 40.967 40.800 0.069 0.000 1.066 115 D HN 0.412 nan 8.370 nan 0.000 0.501 116 A N -0.356 122.477 122.820 0.022 0.000 2.532 116 A HA 0.596 4.940 4.320 0.039 0.000 0.296 116 A C -1.547 176.028 177.584 -0.016 0.000 1.058 116 A CA -0.810 51.216 52.037 -0.019 0.000 0.729 116 A CB 1.294 20.246 19.000 -0.079 0.000 1.285 116 A HN 0.370 nan 8.150 nan 0.000 0.396 117 C N 3.823 123.068 119.300 -0.092 0.000 2.432 117 C HA 0.715 5.198 4.460 0.039 0.000 0.334 117 C C -1.205 173.643 174.990 -0.236 0.000 1.155 117 C CA -0.577 58.282 59.018 -0.265 0.000 1.335 117 C CB 0.095 27.628 27.740 -0.344 0.000 1.964 117 C HN 1.204 nan 8.230 nan 0.000 0.444 118 L N 7.788 128.871 121.223 -0.233 0.000 2.264 118 L HA 0.664 5.027 4.340 0.039 0.000 0.289 118 L C -0.437 176.346 176.870 -0.145 0.000 1.044 118 L CA 0.032 54.766 54.840 -0.176 0.000 0.807 118 L CB 0.745 42.720 42.059 -0.140 0.000 1.192 118 L HN 0.633 nan 8.230 nan 0.000 0.425 119 I N 5.485 126.014 120.570 -0.068 0.000 2.307 119 I HA 0.316 4.509 4.170 0.039 0.000 0.289 119 I C -0.191 176.065 176.117 0.231 0.000 1.021 119 I CA -0.312 61.029 61.300 0.067 0.000 1.224 119 I CB 0.652 38.707 38.000 0.092 0.000 1.376 119 I HN 0.671 nan 8.210 nan 0.000 0.470 120 N N 6.197 125.029 118.700 0.221 0.000 2.430 120 N HA 0.472 5.235 4.740 0.039 0.000 0.292 120 N C -0.596 175.051 175.510 0.229 0.000 1.051 120 N CA -0.832 52.322 53.050 0.172 0.000 0.917 120 N CB 1.771 40.313 38.487 0.091 0.000 1.164 120 N HN 0.489 nan 8.380 nan 0.000 0.484 121 R N 2.658 123.150 120.500 -0.013 0.000 2.439 121 R HA 0.277 4.641 4.340 0.039 0.000 0.310 121 R C -1.628 174.490 176.300 -0.304 0.000 0.955 121 R CA -0.531 55.449 56.100 -0.201 0.000 0.853 121 R CB 0.633 30.557 30.300 -0.627 0.000 1.171 121 R HN 0.526 nan 8.270 nan 0.000 0.449 122 Y N 2.587 122.758 120.300 -0.214 0.000 2.353 122 Y HA 0.450 5.023 4.550 0.038 0.000 0.340 122 Y C 0.598 176.392 175.900 -0.178 0.000 0.972 122 Y CA -0.377 57.636 58.100 -0.145 0.000 1.157 122 Y CB 1.888 40.291 38.460 -0.096 0.000 1.157 122 Y HN 0.677 nan 8.280 nan 0.000 0.495 123 A N 5.459 128.263 122.820 -0.026 0.000 2.287 123 A HA 0.605 4.948 4.320 0.039 0.000 0.273 123 A C -2.553 175.044 177.584 0.021 0.000 1.091 123 A CA -1.922 50.097 52.037 -0.031 0.000 0.817 123 A CB -0.028 18.945 19.000 -0.044 0.000 1.069 123 A HN 0.494 nan 8.150 nan 0.000 0.492 124 P HA 0.183 nan 4.420 nan 0.000 0.261 124 P C 1.024 178.342 177.300 0.031 0.000 1.173 124 P CA 2.229 65.343 63.100 0.023 0.000 0.760 124 P CB 0.459 32.168 31.700 0.016 0.000 0.783 125 G N 1.853 110.679 108.800 0.042 0.000 2.268 125 G HA2 -0.220 3.764 3.960 0.039 0.000 0.240 125 G HA3 -0.220 3.764 3.960 0.039 0.000 0.240 125 G C 0.473 175.410 174.900 0.062 0.000 1.010 125 G CA 0.035 45.160 45.100 0.042 0.000 0.618 125 G HN 0.856 nan 8.290 nan 0.000 0.516 126 A N 0.518 123.391 122.820 0.089 0.000 2.407 126 A HA 0.663 5.006 4.320 0.039 0.000 0.248 126 A C 0.491 178.215 177.584 0.233 0.000 1.082 126 A CA 1.331 53.434 52.037 0.110 0.000 0.785 126 A CB 0.322 19.349 19.000 0.046 0.000 1.020 126 A HN 1.519 nan 8.150 nan 0.000 0.489 127 K N 0.018 120.529 120.400 0.185 0.000 2.522 127 K HA 0.783 5.127 4.320 0.039 0.000 0.275 127 K C -1.978 174.743 176.600 0.201 0.000 1.006 127 K CA -0.894 55.529 56.287 0.226 0.000 0.890 127 K CB 1.309 33.876 32.500 0.112 0.000 1.475 127 K HN 0.407 nan 8.250 nan 0.000 0.441 128 L N 1.690 123.044 121.223 0.219 0.000 2.446 128 L HA 0.384 4.747 4.340 0.039 0.000 0.268 128 L C -1.123 175.827 176.870 0.134 0.000 0.975 128 L CA -0.333 54.594 54.840 0.145 0.000 0.848 128 L CB 1.262 43.454 42.059 0.221 0.000 1.225 128 L HN 0.908 nan 8.230 nan 0.000 0.410 129 C N 3.372 122.722 119.300 0.084 0.000 2.703 129 C HA 0.175 4.659 4.460 0.039 0.000 0.411 129 C C 0.791 175.868 174.990 0.144 0.000 1.290 129 C CA -0.782 58.282 59.018 0.078 0.000 2.054 129 C CB -0.106 27.663 27.740 0.049 0.000 2.732 129 C HN 0.636 nan 8.230 nan 0.000 0.650 130 L N 5.296 126.560 121.223 0.069 0.000 2.601 130 L HA 0.136 4.499 4.340 0.039 0.000 0.277 130 L C 0.695 177.678 176.870 0.188 0.000 1.219 130 L CA 1.434 56.297 54.840 0.040 0.000 0.915 130 L CB -0.477 41.561 42.059 -0.036 0.000 1.160 130 L HN 0.877 nan 8.230 nan 0.000 0.494 131 H N 2.750 121.791 119.070 -0.048 0.000 2.990 131 H HA 0.497 5.076 4.556 0.038 0.000 0.336 131 H C -1.389 173.709 175.328 -0.384 0.000 1.306 131 H CA -1.078 54.917 56.048 -0.089 0.000 1.118 131 H CB 1.088 30.780 29.762 -0.118 0.000 1.856 131 H HN 0.572 nan 8.280 nan 0.000 0.538 132 Q N 0.409 120.006 119.800 -0.338 0.000 2.306 132 Q HA 0.279 4.642 4.340 0.039 0.000 0.265 132 Q C -1.164 174.900 176.000 0.107 0.000 1.022 132 Q CA -0.999 54.634 55.803 -0.283 0.000 0.853 132 Q CB 1.780 30.291 28.738 -0.379 0.000 1.327 132 Q HN 0.449 nan 8.270 nan 0.000 0.449 133 D N 2.128 122.691 120.400 0.272 0.000 2.441 133 D HA 0.091 4.755 4.640 0.039 0.000 0.221 133 D C 0.061 176.493 176.300 0.220 0.000 1.156 133 D CA 0.026 54.202 54.000 0.294 0.000 0.896 133 D CB 0.453 41.459 40.800 0.343 0.000 1.028 133 D HN 0.422 nan 8.370 nan 0.000 0.509 134 K N 0.283 120.815 120.400 0.220 0.000 2.536 134 K HA 0.208 4.552 4.320 0.039 0.000 0.203 134 K C -0.139 176.601 176.600 0.234 0.000 1.063 134 K CA -0.421 55.980 56.287 0.191 0.000 1.063 134 K CB 0.785 33.368 32.500 0.138 0.000 0.843 134 K HN -0.101 nan 8.250 nan 0.000 0.521 135 D N 1.700 122.292 120.400 0.320 0.000 2.340 135 D HA -0.014 4.650 4.640 0.039 0.000 0.220 135 D C -0.565 175.983 176.300 0.414 0.000 1.039 135 D CA 0.640 54.870 54.000 0.383 0.000 0.866 135 D CB 0.426 41.492 40.800 0.444 0.000 0.913 135 D HN 0.348 nan 8.370 nan 0.000 0.523 136 E N 1.177 121.563 120.200 0.310 0.000 2.200 136 E HA 0.120 4.494 4.350 0.039 0.000 0.283 136 E C -1.434 175.236 176.600 0.117 0.000 1.015 136 E CA -1.644 54.863 56.400 0.177 0.000 0.819 136 E CB 1.255 31.020 29.700 0.109 0.000 1.081 136 E HN -0.049 nan 8.360 nan 0.000 0.397 137 P HA -0.108 nan 4.420 nan 0.000 0.219 137 P C -0.136 177.196 177.300 0.054 0.000 1.150 137 P CA 0.946 64.089 63.100 0.071 0.000 0.814 137 P CB 0.346 32.081 31.700 0.059 0.000 0.787 138 D N 0.149 120.574 120.400 0.042 0.000 2.467 138 D HA 0.122 4.786 4.640 0.039 0.000 0.220 138 D C 0.618 176.935 176.300 0.028 0.000 1.103 138 D CA -0.463 53.559 54.000 0.036 0.000 0.886 138 D CB 0.277 41.099 40.800 0.035 0.000 1.025 138 D HN -0.266 nan 8.370 nan 0.000 0.514 139 L N 3.607 124.847 121.223 0.028 0.000 2.599 139 L HA 0.187 4.551 4.340 0.039 0.000 0.230 139 L C 2.076 178.941 176.870 -0.008 0.000 1.141 139 L CA 0.540 55.388 54.840 0.013 0.000 0.877 139 L CB -0.523 41.555 42.059 0.031 0.000 1.009 139 L HN 0.339 nan 8.230 nan 0.000 0.447 140 R N -0.266 120.237 120.500 0.004 0.000 2.148 140 R HA 0.102 4.466 4.340 0.039 0.000 0.223 140 R C 1.003 177.285 176.300 -0.031 0.000 1.088 140 R CA 0.638 56.742 56.100 0.007 0.000 0.985 140 R CB -0.061 30.257 30.300 0.030 0.000 0.880 140 R HN 0.289 nan 8.270 nan 0.000 0.451 141 A N 2.787 125.573 122.820 -0.057 0.000 2.354 141 A HA 0.327 4.670 4.320 0.039 0.000 0.269 141 A C -2.131 175.185 177.584 -0.446 0.000 1.109 141 A CA -1.544 50.403 52.037 -0.150 0.000 0.800 141 A CB 0.183 19.214 19.000 0.052 0.000 1.045 141 A HN -0.033 nan 8.150 nan 0.000 0.489 142 P HA 0.317 nan 4.420 nan 0.000 0.276 142 P C -0.681 175.945 177.300 -1.124 0.000 1.261 142 P CA -0.267 62.132 63.100 -1.168 0.000 0.800 142 P CB 0.690 31.341 31.700 -1.748 0.000 1.066 143 I N 0.701 120.609 120.570 -1.102 0.000 2.353 143 I HA 0.247 4.441 4.170 0.039 0.000 0.293 143 I C 0.209 175.738 176.117 -0.980 0.000 0.992 143 I CA -0.770 59.907 61.300 -1.038 0.000 1.268 143 I CB 1.259 38.346 38.000 -1.521 0.000 1.387 143 I HN 0.036 nan 8.210 nan 0.000 0.478 144 V N 5.024 124.636 119.914 -0.503 0.000 2.448 144 V HA 0.387 4.531 4.120 0.039 0.000 0.295 144 V C 0.110 176.134 176.094 -0.117 0.000 1.025 144 V CA -0.428 61.700 62.300 -0.285 0.000 0.859 144 V CB 1.788 33.570 31.823 -0.070 0.000 0.988 144 V HN 0.831 nan 8.190 nan 0.000 0.431 145 S N 4.367 119.972 115.700 -0.157 0.000 2.659 145 S HA 0.701 5.195 4.470 0.039 0.000 0.312 145 S C -0.913 173.652 174.600 -0.058 0.000 1.114 145 S CA -0.438 57.714 58.200 -0.079 0.000 1.063 145 S CB 1.265 64.453 63.200 -0.021 0.000 0.996 145 S HN 0.461 nan 8.310 nan 0.000 0.478 146 V N 4.492 124.391 119.914 -0.025 0.000 2.417 146 V HA 0.548 4.691 4.120 0.039 0.000 0.291 146 V C 0.101 176.165 176.094 -0.051 0.000 1.024 146 V CA -0.651 61.630 62.300 -0.032 0.000 0.861 146 V CB 1.728 33.553 31.823 0.003 0.000 0.985 146 V HN 0.850 nan 8.190 nan 0.000 0.436 147 S N 5.676 121.337 115.700 -0.065 0.000 2.489 147 S HA 0.815 5.308 4.470 0.039 0.000 0.291 147 S C -0.556 174.010 174.600 -0.057 0.000 1.151 147 S CA -0.477 57.688 58.200 -0.057 0.000 1.082 147 S CB 0.940 64.092 63.200 -0.079 0.000 1.019 147 S HN 0.519 nan 8.310 nan 0.000 0.492 148 L N 2.054 123.281 121.223 0.007 0.000 2.422 148 L HA 0.768 5.131 4.340 0.039 0.000 0.264 148 L C 0.719 177.627 176.870 0.062 0.000 0.984 148 L CA -0.544 54.344 54.840 0.079 0.000 0.819 148 L CB 1.810 43.946 42.059 0.130 0.000 1.330 148 L HN 0.915 nan 8.230 nan 0.000 0.410 149 G N 1.748 110.530 108.800 -0.029 0.000 2.498 149 G HA2 -0.225 3.759 3.960 0.039 0.000 0.251 149 G HA3 -0.225 3.759 3.960 0.039 0.000 0.251 149 G C -0.414 174.244 174.900 -0.403 0.000 1.170 149 G CA -0.529 44.211 45.100 -0.601 0.000 0.944 149 G HN 0.490 nan 8.290 nan 0.000 0.567 150 L N 3.484 124.582 121.223 -0.208 0.000 2.461 150 L HA 0.327 4.690 4.340 0.039 0.000 0.272 150 L C -1.221 175.616 176.870 -0.055 0.000 1.197 150 L CA -1.227 53.569 54.840 -0.073 0.000 0.836 150 L CB 0.479 42.500 42.059 -0.063 0.000 1.105 150 L HN 0.482 nan 8.230 nan 0.000 0.477 151 P HA 0.305 nan 4.420 nan 0.000 0.276 151 P C -1.320 175.953 177.300 -0.045 0.000 1.244 151 P CA -0.392 62.702 63.100 -0.009 0.000 0.801 151 P CB 1.436 33.153 31.700 0.029 0.000 1.006 152 A N 2.228 125.014 122.820 -0.056 0.000 2.539 152 A HA 0.645 4.988 4.320 0.039 0.000 0.296 152 A C -0.638 176.942 177.584 -0.006 0.000 1.073 152 A CA -0.855 51.138 52.037 -0.073 0.000 0.700 152 A CB 0.941 19.824 19.000 -0.195 0.000 1.296 152 A HN 0.427 nan 8.150 nan 0.000 0.405 153 I N 1.757 122.336 120.570 0.016 0.000 2.337 153 I HA 0.240 4.433 4.170 0.039 0.000 0.291 153 I C -0.697 175.497 176.117 0.127 0.000 1.046 153 I CA -0.002 61.335 61.300 0.063 0.000 1.324 153 I CB 0.589 38.610 38.000 0.036 0.000 1.409 153 I HN 0.600 nan 8.210 nan 0.000 0.494 154 F N 6.828 126.769 119.950 -0.015 0.000 2.410 154 F HA 0.378 4.929 4.527 0.040 0.000 0.349 154 F C -0.037 175.781 175.800 0.032 0.000 1.117 154 F CA -0.405 57.600 58.000 0.007 0.000 1.104 154 F CB 0.839 39.835 39.000 -0.006 0.000 1.122 154 F HN 0.415 nan 8.300 nan 0.000 0.483 155 Q N 5.798 125.346 119.800 -0.421 0.000 2.257 155 Q HA 0.392 4.755 4.340 0.039 0.000 0.255 155 Q C -1.662 173.936 176.000 -0.670 0.000 0.920 155 Q CA -0.523 55.044 55.803 -0.394 0.000 0.927 155 Q CB 2.192 30.783 28.738 -0.245 0.000 1.229 155 Q HN 0.660 nan 8.270 nan 0.000 0.433 156 F N 1.291 120.907 119.950 -0.557 0.000 2.579 156 F HA 0.567 5.121 4.527 0.045 0.000 0.325 156 F C -0.018 175.638 175.800 -0.241 0.000 1.162 156 F CA -0.399 57.321 58.000 -0.466 0.000 0.946 156 F CB 1.181 39.964 39.000 -0.361 0.000 1.211 156 F HN 0.602 nan 8.300 nan 0.000 0.447 157 G N 2.373 110.824 108.800 -0.581 0.000 3.310 157 G HA2 0.664 4.647 3.960 0.039 0.000 0.176 157 G HA3 0.664 4.647 3.960 0.039 0.000 0.176 157 G C -0.167 174.282 174.900 -0.752 0.000 1.307 157 G CA -0.096 44.720 45.100 -0.474 0.000 0.935 157 G HN 0.960 nan 8.290 nan 0.000 0.628 158 G N -1.856 106.482 108.800 -0.769 0.000 3.166 158 G HA2 0.425 4.409 3.960 0.039 0.000 0.267 158 G HA3 0.425 4.409 3.960 0.039 0.000 0.267 158 G C 0.429 174.851 174.900 -0.797 0.000 1.256 158 G CA -0.513 43.776 45.100 -1.351 0.000 0.859 158 G HN 0.401 nan 8.290 nan 0.000 0.590 159 L N -0.493 120.420 121.223 -0.517 0.000 2.376 159 L HA 0.178 4.541 4.340 0.039 0.000 0.219 159 L C 0.802 177.739 176.870 0.111 0.000 1.133 159 L CA 1.028 55.860 54.840 -0.013 0.000 0.816 159 L CB -0.160 41.950 42.059 0.085 0.000 0.933 159 L HN 0.234 nan 8.230 nan 0.000 0.449 160 K N -1.013 119.384 120.400 -0.005 0.000 2.259 160 K HA 0.219 4.562 4.320 0.039 0.000 0.252 160 K C 0.616 177.045 176.600 -0.284 0.000 0.936 160 K CA -0.772 55.501 56.287 -0.023 0.000 0.810 160 K CB 1.996 34.450 32.500 -0.076 0.000 1.143 160 K HN -0.231 nan 8.250 nan 0.000 0.427 161 R N 1.346 121.481 120.500 -0.608 0.000 2.127 161 R HA -0.134 4.230 4.340 0.039 0.000 0.238 161 R C 0.241 176.228 176.300 -0.523 0.000 1.134 161 R CA 1.620 57.089 56.100 -1.051 0.000 0.975 161 R CB 0.040 29.812 30.300 -0.880 0.000 0.865 161 R HN 0.548 nan 8.270 nan 0.000 0.447 162 N N 1.007 119.512 118.700 -0.325 0.000 2.322 162 N HA 0.003 4.767 4.740 0.039 0.000 0.194 162 N C -0.624 174.767 175.510 -0.199 0.000 1.126 162 N CA 0.127 53.042 53.050 -0.226 0.000 0.845 162 N CB 0.050 38.441 38.487 -0.161 0.000 0.976 162 N HN 0.103 nan 8.380 nan 0.000 0.475 163 D N 2.115 122.378 120.400 -0.229 0.000 2.443 163 D HA 0.071 4.734 4.640 0.039 0.000 0.239 163 D C -1.940 174.238 176.300 -0.204 0.000 1.136 163 D CA -0.821 53.050 54.000 -0.215 0.000 0.879 163 D CB 0.579 41.212 40.800 -0.278 0.000 1.195 163 D HN 0.143 nan 8.370 nan 0.000 0.443 164 P HA 0.067 nan 4.420 nan 0.000 0.268 164 P C -0.336 176.880 177.300 -0.141 0.000 1.205 164 P CA -0.030 62.992 63.100 -0.131 0.000 0.771 164 P CB 0.685 32.328 31.700 -0.094 0.000 0.858 165 L N 2.749 123.899 121.223 -0.121 0.000 2.325 165 L HA 0.374 4.738 4.340 0.039 0.000 0.279 165 L C 1.009 177.840 176.870 -0.064 0.000 1.054 165 L CA -0.734 54.035 54.840 -0.118 0.000 0.804 165 L CB 0.927 42.911 42.059 -0.125 0.000 1.200 165 L HN 0.244 nan 8.230 nan 0.000 0.436 166 K N 2.898 123.279 120.400 -0.030 0.000 2.143 166 K HA 0.500 4.844 4.320 0.039 0.000 0.272 166 K C -0.660 175.940 176.600 -0.000 0.000 1.001 166 K CA -0.655 55.640 56.287 0.014 0.000 0.915 166 K CB 1.407 33.955 32.500 0.080 0.000 1.047 166 K HN 0.459 nan 8.250 nan 0.000 0.458 167 R N 2.755 123.261 120.500 0.011 0.000 2.360 167 R HA 0.376 4.740 4.340 0.039 0.000 0.318 167 R C -1.232 175.101 176.300 0.055 0.000 0.950 167 R CA -0.771 55.339 56.100 0.017 0.000 0.837 167 R CB 0.761 31.063 30.300 0.003 0.000 1.165 167 R HN 0.269 nan 8.270 nan 0.000 0.458 168 L N 3.717 125.004 121.223 0.106 0.000 2.381 168 L HA 0.365 4.729 4.340 0.039 0.000 0.274 168 L C -0.670 176.267 176.870 0.112 0.000 0.988 168 L CA -0.714 54.194 54.840 0.113 0.000 0.824 168 L CB 1.670 43.820 42.059 0.152 0.000 1.263 168 L HN 0.409 nan 8.230 nan 0.000 0.410 169 L N 4.371 125.634 121.223 0.066 0.000 2.513 169 L HA 0.228 4.591 4.340 0.039 0.000 0.272 169 L C -0.735 176.157 176.870 0.036 0.000 1.187 169 L CA 0.735 55.604 54.840 0.049 0.000 0.895 169 L CB 0.044 42.124 42.059 0.036 0.000 1.147 169 L HN 0.439 nan 8.230 nan 0.000 0.483 170 L N 5.961 127.194 121.223 0.018 0.000 2.287 170 L HA 0.477 4.841 4.340 0.039 0.000 0.287 170 L C 0.027 176.893 176.870 -0.006 0.000 1.022 170 L CA -0.474 54.352 54.840 -0.023 0.000 0.814 170 L CB 1.265 43.268 42.059 -0.094 0.000 1.217 170 L HN 0.658 nan 8.230 nan 0.000 0.420 171 E N 1.043 121.257 120.200 0.022 0.000 2.243 171 E HA 0.238 4.612 4.350 0.039 0.000 0.260 171 E C -0.443 176.220 176.600 0.104 0.000 0.985 171 E CA -0.921 55.525 56.400 0.075 0.000 0.858 171 E CB 1.437 31.199 29.700 0.104 0.000 1.210 171 E HN 0.459 nan 8.360 nan 0.000 0.411 172 H N 0.289 119.392 119.070 0.055 0.000 3.192 172 H HA -0.097 4.483 4.556 0.039 0.000 0.295 172 H C 0.829 176.254 175.328 0.162 0.000 0.943 172 H CA 1.861 57.938 56.048 0.048 0.000 1.416 172 H CB 0.047 29.854 29.762 0.075 0.000 1.434 172 H HN 0.832 nan 8.280 nan 0.000 0.565 173 G N 4.515 113.140 108.800 -0.292 0.000 2.213 173 G HA2 -0.249 3.734 3.960 0.039 0.000 0.236 173 G HA3 -0.249 3.734 3.960 0.039 0.000 0.236 173 G C -0.006 174.898 174.900 0.007 0.000 0.991 173 G CA 0.171 45.180 45.100 -0.151 0.000 0.629 173 G HN 0.649 nan 8.290 nan 0.000 0.517 174 D N 0.339 120.743 120.400 0.007 0.000 2.414 174 D HA 0.496 5.159 4.640 0.039 0.000 0.242 174 D C 0.310 176.596 176.300 -0.025 0.000 1.129 174 D CA 0.345 54.349 54.000 0.008 0.000 0.885 174 D CB 1.753 42.540 40.800 -0.022 0.000 1.198 174 D HN 0.249 nan 8.370 nan 0.000 0.437 175 V N 2.488 122.386 119.914 -0.027 0.000 2.588 175 V HA 0.386 4.529 4.120 0.039 0.000 0.304 175 V C -0.126 175.890 176.094 -0.129 0.000 1.042 175 V CA -0.782 61.470 62.300 -0.080 0.000 0.877 175 V CB 2.160 33.926 31.823 -0.095 0.000 0.996 175 V HN 0.244 nan 8.190 nan 0.000 0.425 176 V N 4.960 124.785 119.914 -0.148 0.000 2.628 176 V HA 0.690 4.834 4.120 0.039 0.000 0.306 176 V C -0.532 175.507 176.094 -0.092 0.000 1.045 176 V CA -0.634 61.590 62.300 -0.127 0.000 0.905 176 V CB 2.170 33.868 31.823 -0.208 0.000 0.997 176 V HN 0.594 nan 8.190 nan 0.000 0.436 177 V N 3.584 123.457 119.914 -0.068 0.000 2.638 177 V HA 0.633 4.776 4.120 0.039 0.000 0.306 177 V C -1.098 174.991 176.094 -0.009 0.000 1.052 177 V CA -0.585 61.601 62.300 -0.191 0.000 0.885 177 V CB 1.792 33.488 31.823 -0.211 0.000 0.999 177 V HN 1.060 nan 8.190 nan 0.000 0.424 178 W N 2.937 124.060 121.300 -0.295 0.000 3.033 178 W HA 0.985 5.665 4.660 0.033 0.000 0.336 178 W C -0.107 176.210 176.519 -0.337 0.000 1.173 178 W CA -0.553 56.664 57.345 -0.213 0.000 1.185 178 W CB 1.809 31.249 29.460 -0.033 0.000 1.425 178 W HN 0.942 nan 8.180 nan 0.000 0.536 179 G N 0.034 108.806 108.800 -0.045 0.000 2.349 179 G HA2 0.565 4.548 3.960 0.039 0.000 0.294 179 G HA3 0.565 4.548 3.960 0.039 0.000 0.294 179 G C 0.135 175.062 174.900 0.045 0.000 1.380 179 G CA 0.097 45.080 45.100 -0.194 0.000 0.811 179 G HN 1.976 nan 8.290 nan 0.000 0.519 180 G N 0.043 108.878 108.800 0.057 0.000 2.622 180 G HA2 -0.318 3.666 3.960 0.039 0.000 0.307 180 G HA3 -0.318 3.666 3.960 0.039 0.000 0.307 180 G C 1.107 175.994 174.900 -0.023 0.000 1.226 180 G CA 1.228 46.363 45.100 0.057 0.000 0.997 180 G HN 1.110 nan 8.290 nan 0.000 0.551 181 E N 0.923 121.099 120.200 -0.039 0.000 2.209 181 E HA -0.053 4.321 4.350 0.039 0.000 0.196 181 E C 2.596 178.973 176.600 -0.372 0.000 0.993 181 E CA 1.558 57.904 56.400 -0.090 0.000 0.819 181 E CB -0.205 29.485 29.700 -0.018 0.000 0.745 181 E HN 0.593 nan 8.360 nan 0.000 0.477 182 S N 0.336 115.726 115.700 -0.516 0.000 2.577 182 S HA 0.151 4.644 4.470 0.039 0.000 0.219 182 S C 1.472 175.794 174.600 -0.463 0.000 0.962 182 S CA -0.318 57.153 58.200 -1.216 0.000 0.921 182 S CB 0.438 63.262 63.200 -0.626 0.000 0.789 182 S HN -0.008 nan 8.310 nan 0.000 0.497 183 R N 2.054 122.468 120.500 -0.144 0.000 2.105 183 R HA 0.133 4.497 4.340 0.039 0.000 0.239 183 R C 1.381 177.788 176.300 0.179 0.000 1.135 183 R CA 1.545 57.691 56.100 0.078 0.000 0.967 183 R CB -0.821 29.473 30.300 -0.010 0.000 0.861 183 R HN 0.539 nan 8.270 nan 0.000 0.442 184 L N 0.238 121.520 121.223 0.097 0.000 2.700 184 L HA 0.285 4.648 4.340 0.039 0.000 0.234 184 L C -0.057 176.920 176.870 0.179 0.000 1.156 184 L CA -0.627 54.294 54.840 0.134 0.000 0.946 184 L CB -0.090 42.029 42.059 0.100 0.000 1.216 184 L HN 0.048 nan 8.230 nan 0.000 0.493 185 F N -0.529 119.352 119.950 -0.114 0.000 2.553 185 F HA 0.002 4.546 4.527 0.027 0.000 0.356 185 F C 0.653 176.228 175.800 -0.374 0.000 1.142 185 F CA -0.776 57.023 58.000 -0.335 0.000 1.322 185 F CB 0.365 38.943 39.000 -0.704 0.000 1.126 185 F HN -0.090 nan 8.300 nan 0.000 0.599 186 Y N 2.346 122.495 120.300 -0.251 0.000 2.411 186 Y HA 0.130 4.698 4.550 0.030 0.000 0.333 186 Y C 0.683 176.312 175.900 -0.452 0.000 1.186 186 Y CA 0.101 58.007 58.100 -0.325 0.000 1.381 186 Y CB 0.379 38.657 38.460 -0.303 0.000 1.273 186 Y HN 0.390 nan 8.280 nan 0.000 0.546 187 H N -0.003 118.829 119.070 -0.397 0.000 3.014 187 H HA 0.805 5.383 4.556 0.037 0.000 0.337 187 H C -0.920 174.195 175.328 -0.355 0.000 1.320 187 H CA -1.055 54.686 56.048 -0.512 0.000 1.128 187 H CB 1.482 30.900 29.762 -0.573 0.000 1.862 187 H HN 0.798 nan 8.280 nan 0.000 0.536 188 G N 0.205 108.856 108.800 -0.248 0.000 2.548 188 G HA2 0.444 4.428 3.960 0.039 0.000 0.301 188 G HA3 0.444 4.428 3.960 0.039 0.000 0.301 188 G C -1.901 173.062 174.900 0.105 0.000 1.349 188 G CA -0.760 44.343 45.100 0.005 0.000 0.792 188 G HN 0.457 nan 8.290 nan 0.000 0.481 189 I N 0.853 121.528 120.570 0.176 0.000 2.498 189 I HA 0.339 4.533 4.170 0.039 0.000 0.290 189 I C -0.001 176.177 176.117 0.100 0.000 1.032 189 I CA -0.531 60.862 61.300 0.155 0.000 1.073 189 I CB 1.642 39.736 38.000 0.156 0.000 1.251 189 I HN 0.549 nan 8.210 nan 0.000 0.426 190 Q N 5.778 125.610 119.800 0.053 0.000 2.306 190 Q HA 0.301 4.665 4.340 0.039 0.000 0.241 190 Q C -2.216 173.812 176.000 0.046 0.000 0.948 190 Q CA -1.599 54.227 55.803 0.038 0.000 0.886 190 Q CB 0.390 29.138 28.738 0.018 0.000 1.227 190 Q HN 0.276 nan 8.270 nan 0.000 0.457 191 P HA -0.147 nan 4.420 nan 0.000 0.257 191 P C -0.785 176.541 177.300 0.042 0.000 1.162 191 P CA 0.220 63.355 63.100 0.058 0.000 0.762 191 P CB 0.175 31.897 31.700 0.037 0.000 0.753 192 L N 5.018 126.276 121.223 0.059 0.000 2.513 192 L HA -0.002 4.361 4.340 0.039 0.000 0.272 192 L C 0.613 177.495 176.870 0.020 0.000 1.187 192 L CA 0.716 55.570 54.840 0.024 0.000 0.895 192 L CB -0.171 41.916 42.059 0.046 0.000 1.147 192 L HN 0.250 nan 8.230 nan 0.000 0.483 193 K N 4.689 125.095 120.400 0.009 0.000 2.298 193 K HA 0.452 4.795 4.320 0.039 0.000 0.280 193 K C 0.083 176.694 176.600 0.018 0.000 1.032 193 K CA -0.311 55.985 56.287 0.015 0.000 0.958 193 K CB 0.730 33.240 32.500 0.016 0.000 0.978 193 K HN 0.798 nan 8.250 nan 0.000 0.472 194 A N 1.982 124.816 122.820 0.023 0.000 2.466 194 A HA 0.504 4.847 4.320 0.039 0.000 0.238 194 A C 0.556 178.165 177.584 0.043 0.000 1.074 194 A CA 0.736 52.790 52.037 0.029 0.000 0.774 194 A CB 0.201 19.220 19.000 0.031 0.000 1.015 194 A HN 0.846 nan 8.150 nan 0.000 0.498 195 G N -0.956 107.880 108.800 0.059 0.000 2.340 195 G HA2 0.483 4.466 3.960 0.039 0.000 0.299 195 G HA3 0.483 4.466 3.960 0.039 0.000 0.299 195 G C -1.512 173.479 174.900 0.151 0.000 1.291 195 G CA -0.393 44.766 45.100 0.098 0.000 0.841 195 G HN 1.338 nan 8.290 nan 0.000 0.500 196 F N 1.026 120.989 119.950 0.023 0.000 2.520 196 F HA 0.772 5.323 4.527 0.040 0.000 0.322 196 F C -0.686 175.142 175.800 0.047 0.000 1.103 196 F CA -0.759 57.255 58.000 0.023 0.000 0.926 196 F CB 2.069 41.068 39.000 -0.002 0.000 1.154 196 F HN 0.617 nan 8.300 nan 0.000 0.453 197 H N 7.382 125.918 119.070 -0.889 0.000 2.667 197 H HA 0.351 4.930 4.556 0.040 0.000 0.353 197 H C -2.284 172.396 175.328 -1.080 0.000 1.072 197 H CA -2.097 53.510 56.048 -0.735 0.000 1.214 197 H CB 2.970 32.496 29.762 -0.394 0.000 1.600 197 H HN 0.387 nan 8.280 nan 0.000 0.527 198 P HA -0.079 nan 4.420 nan 0.000 0.220 198 P C 1.296 178.469 177.300 -0.211 0.000 1.148 198 P CA 0.772 63.595 63.100 -0.461 0.000 0.803 198 P CB 0.746 32.334 31.700 -0.187 0.000 0.782 199 L N -0.783 120.410 121.223 -0.051 0.000 2.298 199 L HA 0.063 4.426 4.340 0.039 0.000 0.209 199 L C 2.200 179.101 176.870 0.052 0.000 1.084 199 L CA 1.741 56.606 54.840 0.041 0.000 0.816 199 L CB -0.904 41.195 42.059 0.067 0.000 0.967 199 L HN 0.077 nan 8.230 nan 0.000 0.460 200 T N -4.352 110.220 114.554 0.031 0.000 3.044 200 T HA 0.207 4.581 4.350 0.039 0.000 0.260 200 T C 1.353 175.998 174.700 -0.093 0.000 1.019 200 T CA -0.244 61.855 62.100 -0.002 0.000 0.921 200 T CB 0.689 69.509 68.868 -0.079 0.000 1.053 200 T HN -0.000 nan 8.240 nan 0.000 0.533 201 I N 2.146 122.591 120.570 -0.208 0.000 4.701 201 I HA -0.327 3.866 4.170 0.039 0.000 0.046 201 I C 0.579 176.576 176.117 -0.201 0.000 0.626 201 I CA 2.529 63.670 61.300 -0.265 0.000 0.723 201 I CB -2.019 35.953 38.000 -0.046 0.000 0.675 201 I HN 0.672 nan 8.210 nan 0.000 0.157 202 D N 0.500 120.834 120.400 -0.109 0.000 2.594 202 D HA 0.369 5.032 4.640 0.039 0.000 0.256 202 D C 0.198 176.436 176.300 -0.103 0.000 1.393 202 D CA 0.339 54.301 54.000 -0.062 0.000 0.797 202 D CB -0.348 40.447 40.800 -0.009 0.000 1.110 202 D HN 0.701 nan 8.370 nan 0.000 0.495 203 C N -1.080 118.111 119.300 -0.182 0.000 3.154 203 C HA 0.846 5.329 4.460 0.039 0.000 0.312 203 C C -0.505 174.304 174.990 -0.301 0.000 1.349 203 C CA -1.206 57.659 59.018 -0.255 0.000 1.518 203 C CB 1.936 29.432 27.740 -0.407 0.000 1.934 203 C HN 0.260 nan 8.230 nan 0.000 0.462 204 R N 0.384 120.726 120.500 -0.263 0.000 2.532 204 R HA 0.669 5.032 4.340 0.039 0.000 0.295 204 R C -1.792 174.356 176.300 -0.252 0.000 0.968 204 R CA -0.311 55.663 56.100 -0.211 0.000 0.916 204 R CB 1.023 31.232 30.300 -0.153 0.000 1.124 204 R HN 0.848 nan 8.270 nan 0.000 0.463 205 Y N 1.603 121.922 120.300 0.031 0.000 2.487 205 Y HA 0.358 4.931 4.550 0.039 0.000 0.337 205 Y C 0.258 176.197 175.900 0.066 0.000 1.076 205 Y CA -0.788 57.359 58.100 0.078 0.000 1.115 205 Y CB 2.029 40.521 38.460 0.054 0.000 1.235 205 Y HN 0.539 nan 8.280 nan 0.000 0.468 206 N N 2.798 121.674 118.700 0.294 0.000 2.295 206 N HA 0.418 5.181 4.740 0.039 0.000 0.293 206 N C -2.114 173.422 175.510 0.045 0.000 1.040 206 N CA -0.393 52.743 53.050 0.143 0.000 0.840 206 N CB 1.356 39.958 38.487 0.191 0.000 1.468 206 N HN 0.681 nan 8.380 nan 0.000 0.478 207 L N 2.329 123.495 121.223 -0.095 0.000 2.296 207 L HA 0.412 4.776 4.340 0.039 0.000 0.286 207 L C -0.103 176.580 176.870 -0.312 0.000 1.023 207 L CA -0.509 54.146 54.840 -0.309 0.000 0.812 207 L CB 1.837 43.584 42.059 -0.519 0.000 1.223 207 L HN 0.437 nan 8.230 nan 0.000 0.421 208 T N 3.211 117.549 114.554 -0.361 0.000 2.809 208 T HA 0.493 4.866 4.350 0.039 0.000 0.296 208 T C -0.465 174.030 174.700 -0.342 0.000 1.015 208 T CA -0.297 61.653 62.100 -0.250 0.000 0.954 208 T CB 0.290 69.096 68.868 -0.104 0.000 0.950 208 T HN 0.084 nan 8.240 nan 0.000 0.450 209 F N 3.197 123.108 119.950 -0.064 0.000 2.404 209 F HA 0.607 5.157 4.527 0.038 0.000 0.345 209 F C 1.201 177.064 175.800 0.105 0.000 1.110 209 F CA -0.695 57.313 58.000 0.014 0.000 1.130 209 F CB 1.012 40.039 39.000 0.045 0.000 1.129 209 F HN 0.205 nan 8.300 nan 0.000 0.500 210 R N 1.209 121.867 120.500 0.264 0.000 2.774 210 R HA 0.300 4.663 4.340 0.039 0.000 0.272 210 R C -1.300 175.100 176.300 0.166 0.000 1.000 210 R CA -1.176 55.067 56.100 0.238 0.000 0.906 210 R CB 2.260 32.613 30.300 0.087 0.000 1.227 210 R HN 0.561 nan 8.270 nan 0.000 0.468 211 Q N 1.241 121.171 119.800 0.216 0.000 2.390 211 Q HA 0.344 4.707 4.340 0.039 0.000 0.249 211 Q C -0.437 175.524 176.000 -0.065 0.000 0.996 211 Q CA -0.079 55.763 55.803 0.064 0.000 0.899 211 Q CB 1.500 30.328 28.738 0.150 0.000 1.216 211 Q HN 0.850 nan 8.270 nan 0.000 0.465 212 A N 3.375 126.061 122.820 -0.223 0.000 2.197 212 A HA 0.348 4.691 4.320 0.039 0.000 0.210 212 A C 0.753 178.151 177.584 -0.311 0.000 1.180 212 A CA 0.675 52.401 52.037 -0.518 0.000 0.846 212 A CB 0.409 18.652 19.000 -1.262 0.000 0.884 212 A HN 0.730 nan 8.150 nan 0.000 0.487 213 G N -0.842 107.876 108.800 -0.137 0.000 2.795 213 G HA2 0.543 4.527 3.960 0.039 0.000 0.267 213 G HA3 0.543 4.527 3.960 0.039 0.000 0.267 213 G C -0.400 174.502 174.900 0.004 0.000 1.362 213 G CA -0.458 44.622 45.100 -0.033 0.000 1.048 213 G HN 0.060 nan 8.290 nan 0.000 0.547 214 K N 0.000 120.419 120.400 0.031 0.000 2.780 214 K HA 0.000 4.344 4.320 0.039 0.000 0.191 214 K CA 0.000 56.305 56.287 0.030 0.000 0.838 214 K CB 0.000 32.519 32.500 0.032 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543