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 3o1s_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 0.000 176.611 176.600 0.018 0.000 1.382 13 E CA 0.000 56.411 56.400 0.018 0.000 0.976 13 E CB 0.000 29.707 29.700 0.012 0.000 0.812 14 P HA 0.257 nan 4.420 nan 0.000 0.274 14 P C 1.140 178.458 177.300 0.030 0.000 1.231 14 P CA -0.578 62.533 63.100 0.017 0.000 0.790 14 P CB 0.845 32.555 31.700 0.017 0.000 0.951 15 L N 0.727 121.955 121.223 0.009 0.000 1.990 15 L HA 0.030 4.395 4.340 0.041 0.000 0.213 15 L C 0.660 177.592 176.870 0.103 0.000 1.072 15 L CA 2.425 57.267 54.840 0.003 0.000 0.755 15 L CB -0.989 40.993 42.059 -0.129 0.000 0.889 15 L HN 0.690 nan 8.230 nan 0.000 0.432 16 A N -2.872 120.022 122.820 0.123 0.000 2.515 16 A HA 0.692 5.037 4.320 0.041 0.000 0.292 16 A C -0.823 176.850 177.584 0.147 0.000 1.065 16 A CA -0.406 51.768 52.037 0.229 0.000 0.641 16 A CB -0.318 18.976 19.000 0.490 0.000 1.306 16 A HN 0.516 nan 8.150 nan 0.000 0.441 17 A N -0.170 122.740 122.820 0.150 0.000 2.537 17 A HA 0.504 4.848 4.320 0.041 0.000 0.260 17 A C 1.653 179.267 177.584 0.051 0.000 1.082 17 A CA 1.297 53.383 52.037 0.081 0.000 0.765 17 A CB -1.245 17.805 19.000 0.084 0.000 1.019 17 A HN 2.857 nan 8.150 nan 0.000 0.507 18 G N 0.929 109.760 108.800 0.051 0.000 2.179 18 G HA2 0.168 4.152 3.960 0.041 0.000 0.260 18 G HA3 0.168 4.152 3.960 0.041 0.000 0.260 18 G C 0.378 175.381 174.900 0.172 0.000 0.977 18 G CA 0.479 45.641 45.100 0.102 0.000 0.641 18 G HN 2.246 nan 8.290 nan 0.000 0.533 19 A N -1.104 121.782 122.820 0.110 0.000 2.365 19 A HA 0.974 5.318 4.320 0.041 0.000 0.318 19 A C -0.482 177.109 177.584 0.012 0.000 1.091 19 A CA -0.064 52.022 52.037 0.082 0.000 0.763 19 A CB 2.670 21.684 19.000 0.024 0.000 1.248 19 A HN 1.649 nan 8.150 nan 0.000 0.442 20 V N 2.723 122.626 119.914 -0.018 0.000 3.012 20 V HA 0.622 4.766 4.120 0.041 0.000 0.307 20 V C -1.387 174.661 176.094 -0.078 0.000 1.166 20 V CA -0.607 61.667 62.300 -0.044 0.000 0.974 20 V CB 2.032 33.835 31.823 -0.034 0.000 1.040 20 V HN 0.976 nan 8.190 nan 0.000 0.428 21 I N 5.802 126.328 120.570 -0.074 0.000 2.377 21 I HA 0.546 4.741 4.170 0.041 0.000 0.293 21 I C -1.163 174.923 176.117 -0.051 0.000 0.987 21 I CA -0.693 60.560 61.300 -0.078 0.000 1.185 21 I CB 1.302 39.259 38.000 -0.071 0.000 1.341 21 I HN 0.611 nan 8.210 nan 0.000 0.455 22 L N 8.120 129.309 121.223 -0.057 0.000 2.321 22 L HA 0.493 4.858 4.340 0.041 0.000 0.272 22 L C 0.122 177.034 176.870 0.070 0.000 1.050 22 L CA -0.528 54.315 54.840 0.004 0.000 0.893 22 L CB 0.385 42.386 42.059 -0.096 0.000 1.272 22 L HN 0.552 nan 8.230 nan 0.000 0.435 23 R N 3.760 124.294 120.500 0.057 0.000 2.489 23 R HA 0.207 4.572 4.340 0.041 0.000 0.287 23 R C 0.272 176.619 176.300 0.079 0.000 1.053 23 R CA -0.471 55.659 56.100 0.050 0.000 1.036 23 R CB 0.423 30.737 30.300 0.024 0.000 0.966 23 R HN 0.450 nan 8.270 nan 0.000 0.432 24 R N 1.451 122.003 120.500 0.088 0.000 3.953 24 R HA -0.262 4.103 4.340 0.041 0.000 0.340 24 R C 0.779 177.162 176.300 0.138 0.000 1.195 24 R CA 0.974 57.139 56.100 0.108 0.000 0.929 24 R CB -2.566 27.738 30.300 0.007 0.000 1.402 24 R HN 0.729 nan 8.270 nan 0.000 0.540 25 F N 0.902 120.856 119.950 0.007 0.000 2.154 25 F HA -0.170 4.382 4.527 0.043 0.000 0.301 25 F C 2.073 177.880 175.800 0.012 0.000 1.087 25 F CA 2.314 60.314 58.000 0.001 0.000 1.274 25 F CB 0.057 39.043 39.000 -0.023 0.000 1.009 25 F HN 0.223 nan 8.300 nan 0.000 0.485 26 A N -1.380 121.546 122.820 0.176 0.000 2.379 26 A HA 0.089 4.433 4.320 0.041 0.000 0.236 26 A C 1.547 179.122 177.584 -0.016 0.000 1.272 26 A CA -0.325 51.751 52.037 0.064 0.000 0.886 26 A CB -1.390 17.641 19.000 0.052 0.000 0.962 26 A HN 0.502 nan 8.150 nan 0.000 0.504 27 F N 1.353 121.237 119.950 -0.110 0.000 2.095 27 F HA -0.244 4.307 4.527 0.040 0.000 0.298 27 F C 1.907 177.688 175.800 -0.031 0.000 1.104 27 F CA 2.417 60.363 58.000 -0.090 0.000 1.232 27 F CB -0.230 38.757 39.000 -0.021 0.000 0.987 27 F HN 0.394 nan 8.300 nan 0.000 0.475 28 N N -0.365 118.422 118.700 0.146 0.000 2.244 28 N HA -0.099 4.665 4.740 0.041 0.000 0.183 28 N C 1.635 177.135 175.510 -0.017 0.000 1.016 28 N CA 0.720 53.814 53.050 0.073 0.000 0.866 28 N CB -0.253 38.266 38.487 0.052 0.000 0.980 28 N HN 0.336 nan 8.380 nan 0.000 0.430 29 A N 0.621 123.420 122.820 -0.035 0.000 2.218 29 A HA 0.350 4.695 4.320 0.041 0.000 0.209 29 A C 2.145 179.712 177.584 -0.030 0.000 1.168 29 A CA 0.535 52.560 52.037 -0.020 0.000 0.804 29 A CB -0.197 18.801 19.000 -0.004 0.000 0.834 29 A HN 0.286 nan 8.150 nan 0.000 0.482 30 A N 0.625 123.391 122.820 -0.090 0.000 1.883 30 A HA -0.218 4.127 4.320 0.041 0.000 0.217 30 A C 1.869 179.455 177.584 0.003 0.000 1.186 30 A CA 1.760 53.746 52.037 -0.086 0.000 0.624 30 A CB -0.491 18.391 19.000 -0.197 0.000 0.822 30 A HN 0.611 nan 8.150 nan 0.000 0.444 31 E N -1.199 118.999 120.200 -0.003 0.000 2.077 31 E HA -0.265 4.110 4.350 0.041 0.000 0.193 31 E C 2.261 178.884 176.600 0.037 0.000 0.989 31 E CA 1.449 57.862 56.400 0.022 0.000 0.800 31 E CB -0.127 29.578 29.700 0.009 0.000 0.746 31 E HN 0.685 nan 8.360 nan 0.000 0.452 32 Q N 0.971 120.794 119.800 0.039 0.000 2.119 32 Q HA -0.093 4.272 4.340 0.041 0.000 0.201 32 Q C 1.970 178.034 176.000 0.108 0.000 0.972 32 Q CA 1.128 56.967 55.803 0.060 0.000 0.847 32 Q CB -0.126 28.647 28.738 0.057 0.000 0.903 32 Q HN 0.284 nan 8.270 nan 0.000 0.433 33 L N -0.472 120.817 121.223 0.110 0.000 2.083 33 L HA -0.143 4.221 4.340 0.041 0.000 0.209 33 L C 2.217 179.185 176.870 0.163 0.000 1.083 33 L CA 1.026 55.973 54.840 0.178 0.000 0.752 33 L CB -0.385 41.687 42.059 0.021 0.000 0.899 33 L HN 0.274 nan 8.230 nan 0.000 0.433 34 I N -0.861 119.750 120.570 0.068 0.000 2.406 34 I HA -0.194 4.000 4.170 0.041 0.000 0.249 34 I C 2.704 178.839 176.117 0.030 0.000 1.122 34 I CA 0.798 62.106 61.300 0.014 0.000 1.431 34 I CB -0.221 37.803 38.000 0.039 0.000 1.087 34 I HN 0.153 nan 8.210 nan 0.000 0.424 35 R N 0.696 121.227 120.500 0.052 0.000 2.105 35 R HA -0.179 4.185 4.340 0.041 0.000 0.239 35 R C 1.631 177.951 176.300 0.033 0.000 1.135 35 R CA 1.574 57.699 56.100 0.040 0.000 0.967 35 R CB -0.297 30.024 30.300 0.036 0.000 0.861 35 R HN 0.367 nan 8.270 nan 0.000 0.442 36 D N 0.282 120.721 120.400 0.064 0.000 2.234 36 D HA -0.031 4.634 4.640 0.041 0.000 0.205 36 D C 1.873 178.169 176.300 -0.006 0.000 0.962 36 D CA 0.700 54.696 54.000 -0.007 0.000 0.855 36 D CB -0.002 40.761 40.800 -0.062 0.000 0.951 36 D HN 0.208 nan 8.370 nan 0.000 0.500 37 I N 1.263 121.915 120.570 0.137 0.000 2.226 37 I HA -0.264 3.930 4.170 0.041 0.000 0.245 37 I C 1.932 178.053 176.117 0.007 0.000 1.100 37 I CA 0.820 62.172 61.300 0.087 0.000 1.374 37 I CB -0.140 37.800 38.000 -0.101 0.000 1.057 37 I HN -0.055 nan 8.210 nan 0.000 0.413 38 N N 0.570 119.278 118.700 0.013 0.000 2.188 38 N HA -0.206 4.558 4.740 0.041 0.000 0.184 38 N C 1.516 177.034 175.510 0.013 0.000 1.018 38 N CA 1.430 54.507 53.050 0.044 0.000 0.858 38 N CB -0.441 38.077 38.487 0.052 0.000 0.989 38 N HN 0.360 nan 8.380 nan 0.000 0.426 39 D N 0.434 120.825 120.400 -0.016 0.000 2.097 39 D HA -0.066 4.599 4.640 0.041 0.000 0.197 39 D C 1.916 178.181 176.300 -0.060 0.000 0.984 39 D CA 0.551 54.529 54.000 -0.038 0.000 0.826 39 D CB 0.057 40.821 40.800 -0.060 0.000 0.973 39 D HN -0.089 nan 8.370 nan 0.000 0.460 40 V N 0.780 120.638 119.914 -0.094 0.000 2.287 40 V HA -0.246 3.899 4.120 0.041 0.000 0.248 40 V C 2.522 178.559 176.094 -0.095 0.000 1.053 40 V CA 1.960 64.196 62.300 -0.106 0.000 1.027 40 V CB -0.946 30.794 31.823 -0.139 0.000 0.646 40 V HN 0.345 nan 8.190 nan 0.000 0.447 41 A N 0.419 123.164 122.820 -0.124 0.000 2.067 41 A HA -0.155 4.189 4.320 0.041 0.000 0.219 41 A C 2.453 180.019 177.584 -0.029 0.000 1.158 41 A CA 1.765 53.713 52.037 -0.147 0.000 0.661 41 A CB -0.614 18.302 19.000 -0.140 0.000 0.801 41 A HN 0.705 nan 8.150 nan 0.000 0.452 42 S N -0.934 114.761 115.700 -0.008 0.000 2.474 42 S HA -0.157 4.338 4.470 0.041 0.000 0.235 42 S C 1.700 176.298 174.600 -0.003 0.000 0.997 42 S CA 1.341 59.546 58.200 0.009 0.000 0.949 42 S CB -0.202 63.003 63.200 0.009 0.000 0.766 42 S HN 0.716 nan 8.310 nan 0.000 0.517 43 Q N 0.289 120.079 119.800 -0.016 0.000 2.499 43 Q HA 0.326 4.690 4.340 0.041 0.000 0.213 43 Q C 0.105 176.097 176.000 -0.015 0.000 0.929 43 Q CA 0.407 56.200 55.803 -0.017 0.000 0.904 43 Q CB 0.409 29.136 28.738 -0.019 0.000 1.052 43 Q HN 0.369 nan 8.270 nan 0.000 0.589 44 S N 2.204 117.904 115.700 0.001 0.000 2.577 44 S HA 0.374 4.869 4.470 0.041 0.000 0.294 44 S C -2.537 172.060 174.600 -0.005 0.000 1.161 44 S CA -1.132 57.088 58.200 0.033 0.000 1.143 44 S CB 1.188 64.503 63.200 0.191 0.000 0.991 44 S HN -0.009 nan 8.310 nan 0.000 0.475 45 P HA 0.128 nan 4.420 nan 0.000 0.269 45 P C -0.315 176.998 177.300 0.023 0.000 1.215 45 P CA -0.286 62.827 63.100 0.021 0.000 0.780 45 P CB 0.270 32.013 31.700 0.070 0.000 0.898 46 F N 2.250 122.265 119.950 0.109 0.000 2.607 46 F HA 0.104 4.655 4.527 0.040 0.000 0.374 46 F C 1.709 177.564 175.800 0.092 0.000 1.104 46 F CA 0.855 58.920 58.000 0.108 0.000 1.296 46 F CB 0.351 39.416 39.000 0.107 0.000 1.085 46 F HN 0.223 nan 8.300 nan 0.000 0.584 47 R N 3.195 123.864 120.500 0.283 0.000 2.698 47 R HA 0.342 4.706 4.340 0.041 0.000 0.275 47 R C -1.817 174.581 176.300 0.163 0.000 1.001 47 R CA -1.022 55.190 56.100 0.187 0.000 0.896 47 R CB 0.996 31.381 30.300 0.141 0.000 1.218 47 R HN 0.686 nan 8.270 nan 0.000 0.462 48 Q N 3.013 122.881 119.800 0.114 0.000 2.314 48 Q HA 0.337 4.701 4.340 0.041 0.000 0.257 48 Q C -0.108 175.945 176.000 0.089 0.000 0.975 48 Q CA -0.062 55.794 55.803 0.089 0.000 0.933 48 Q CB 1.363 30.137 28.738 0.060 0.000 1.195 48 Q HN 0.440 nan 8.270 nan 0.000 0.426 49 M N 1.565 121.225 119.600 0.100 0.000 2.228 49 M HA 0.255 4.759 4.480 0.041 0.000 0.326 49 M C -0.317 176.035 176.300 0.086 0.000 1.122 49 M CA -0.488 54.865 55.300 0.089 0.000 1.161 49 M CB 0.882 33.536 32.600 0.090 0.000 1.437 49 M HN 0.247 nan 8.290 nan 0.000 0.465 50 V N 1.174 121.128 119.914 0.067 0.000 2.398 50 V HA 0.260 4.404 4.120 0.041 0.000 0.286 50 V C 0.517 176.663 176.094 0.087 0.000 1.026 50 V CA -0.843 61.498 62.300 0.068 0.000 0.868 50 V CB 1.254 33.094 31.823 0.028 0.000 0.982 50 V HN 1.003 nan 8.190 nan 0.000 0.443 51 T N 3.259 117.894 114.554 0.134 0.000 2.802 51 T HA 0.157 4.532 4.350 0.041 0.000 0.305 51 T C -1.617 173.139 174.700 0.094 0.000 1.053 51 T CA -1.018 61.189 62.100 0.178 0.000 1.058 51 T CB 0.667 69.679 68.868 0.240 0.000 0.988 51 T HN 0.451 nan 8.240 nan 0.000 0.539 52 P HA 0.043 nan 4.420 nan 0.000 0.218 52 P C 1.647 178.943 177.300 -0.006 0.000 1.148 52 P CA 1.196 64.300 63.100 0.006 0.000 0.822 52 P CB -0.396 31.281 31.700 -0.038 0.000 0.784 53 G N -1.725 107.093 108.800 0.031 0.000 2.744 53 G HA2 0.199 4.184 3.960 0.041 0.000 0.211 53 G HA3 0.199 4.184 3.960 0.041 0.000 0.211 53 G C 1.050 175.872 174.900 -0.130 0.000 1.143 53 G CA 0.520 45.625 45.100 0.007 0.000 0.788 53 G HN 0.435 nan 8.290 nan 0.000 0.534 54 G N -1.743 106.986 108.800 -0.118 0.000 2.144 54 G HA2 -0.237 3.748 3.960 0.041 0.000 0.218 54 G HA3 -0.237 3.748 3.960 0.041 0.000 0.218 54 G C -0.039 174.678 174.900 -0.305 0.000 0.988 54 G CA -0.185 44.783 45.100 -0.220 0.000 0.659 54 G HN 0.422 nan 8.290 nan 0.000 0.522 55 Y N 0.981 121.302 120.300 0.035 0.000 2.323 55 Y HA 0.570 5.144 4.550 0.040 0.000 0.331 55 Y C 1.112 177.038 175.900 0.042 0.000 1.092 55 Y CA -0.343 57.779 58.100 0.037 0.000 1.150 55 Y CB 1.598 40.083 38.460 0.041 0.000 1.200 55 Y HN 0.039 nan 8.280 nan 0.000 0.472 56 T N 5.126 119.798 114.554 0.197 0.000 2.794 56 T HA 0.260 4.635 4.350 0.041 0.000 0.296 56 T C 0.216 174.986 174.700 0.116 0.000 0.949 56 T CA -0.537 61.639 62.100 0.125 0.000 1.101 56 T CB 0.129 69.049 68.868 0.088 0.000 0.905 56 T HN 0.449 nan 8.240 nan 0.000 0.516 57 M N 2.292 121.951 119.600 0.099 0.000 2.248 57 M HA 0.069 4.573 4.480 0.041 0.000 0.337 57 M C 1.783 178.100 176.300 0.030 0.000 1.121 57 M CA -0.189 55.151 55.300 0.067 0.000 1.155 57 M CB 0.721 33.363 32.600 0.070 0.000 1.514 57 M HN 0.804 nan 8.290 nan 0.000 0.452 58 S N 0.810 116.511 115.700 0.001 0.000 2.446 58 S HA 0.040 4.534 4.470 0.041 0.000 0.225 58 S C 0.638 175.185 174.600 -0.087 0.000 1.016 58 S CA -0.068 58.119 58.200 -0.021 0.000 0.943 58 S CB -0.729 62.467 63.200 -0.007 0.000 0.786 58 S HN 0.664 nan 8.310 nan 0.000 0.508 59 V N 0.504 120.325 119.914 -0.155 0.000 2.461 59 V HA 0.841 4.985 4.120 0.041 0.000 0.275 59 V C 0.165 176.174 176.094 -0.143 0.000 1.047 59 V CA -1.114 60.997 62.300 -0.314 0.000 0.955 59 V CB 0.162 31.655 31.823 -0.551 0.000 0.988 59 V HN 0.440 nan 8.190 nan 0.000 0.471 60 A N 6.505 129.255 122.820 -0.115 0.000 2.316 60 A HA 0.890 5.234 4.320 0.041 0.000 0.284 60 A C -0.155 177.567 177.584 0.230 0.000 1.115 60 A CA -0.680 51.393 52.037 0.060 0.000 0.812 60 A CB 0.736 19.761 19.000 0.042 0.000 1.064 60 A HN 0.990 nan 8.150 nan 0.000 0.489 61 M N 0.775 120.581 119.600 0.345 0.000 2.550 61 M HA 0.569 5.074 4.480 0.041 0.000 0.292 61 M C -0.201 176.228 176.300 0.214 0.000 1.221 61 M CA -0.332 55.157 55.300 0.316 0.000 0.873 61 M CB 2.750 35.461 32.600 0.185 0.000 1.727 61 M HN 0.806 nan 8.290 nan 0.000 0.459 62 T N 0.082 114.637 114.554 0.002 0.000 2.681 62 T HA 0.602 4.977 4.350 0.041 0.000 0.296 62 T C -1.836 172.707 174.700 -0.263 0.000 1.157 62 T CA -0.712 61.308 62.100 -0.132 0.000 1.025 62 T CB 1.787 70.467 68.868 -0.313 0.000 1.441 62 T HN 0.779 nan 8.240 nan 0.000 0.504 63 N N -0.463 117.984 118.700 -0.422 0.000 2.525 63 N HA 0.662 5.427 4.740 0.041 0.000 0.270 63 N C -1.198 174.152 175.510 -0.266 0.000 1.321 63 N CA -0.475 52.240 53.050 -0.559 0.000 0.797 63 N CB 1.998 39.704 38.487 -1.301 0.000 1.529 63 N HN 0.976 nan 8.380 nan 0.000 0.491 64 C N -1.709 117.477 119.300 -0.190 0.000 3.236 64 C HA 0.990 5.474 4.460 0.041 0.000 0.312 64 C C 0.671 175.619 174.990 -0.069 0.000 1.374 64 C CA -0.096 58.886 59.018 -0.060 0.000 1.455 64 C CB 0.806 28.495 27.740 -0.084 0.000 1.834 64 C HN 1.032 nan 8.230 nan 0.000 0.460 65 G N 0.162 108.927 108.800 -0.058 0.000 2.660 65 G HA2 -0.004 3.980 3.960 0.041 0.000 0.247 65 G HA3 -0.004 3.980 3.960 0.041 0.000 0.247 65 G C -0.050 174.814 174.900 -0.059 0.000 1.328 65 G CA 0.354 45.372 45.100 -0.138 0.000 0.884 65 G HN 1.163 nan 8.290 nan 0.000 0.531 66 H N -0.559 118.560 119.070 0.082 0.000 2.462 66 H HA 0.216 4.796 4.556 0.040 0.000 0.292 66 H C 1.296 176.720 175.328 0.160 0.000 1.049 66 H CA 1.605 57.716 56.048 0.105 0.000 1.334 66 H CB 0.066 29.863 29.762 0.058 0.000 1.404 66 H HN 0.323 nan 8.280 nan 0.000 0.544 67 L N -0.104 121.249 121.223 0.217 0.000 2.408 67 L HA 0.563 4.928 4.340 0.041 0.000 0.268 67 L C 0.325 177.226 176.870 0.052 0.000 0.986 67 L CA -0.934 54.039 54.840 0.221 0.000 0.820 67 L CB 2.666 44.832 42.059 0.178 0.000 1.303 67 L HN 0.013 nan 8.230 nan 0.000 0.411 68 G N 0.505 109.272 108.800 -0.054 0.000 2.452 68 G HA2 0.398 4.382 3.960 0.041 0.000 0.324 68 G HA3 0.398 4.382 3.960 0.041 0.000 0.324 68 G C -2.095 172.763 174.900 -0.070 0.000 1.214 68 G CA -0.437 44.310 45.100 -0.589 0.000 0.947 68 G HN 0.571 nan 8.290 nan 0.000 0.478 69 W N 3.006 124.123 121.300 -0.305 0.000 2.238 69 W HA 0.548 5.230 4.660 0.037 0.000 0.321 69 W C 0.487 176.860 176.519 -0.244 0.000 1.293 69 W CA 0.175 57.242 57.345 -0.463 0.000 1.204 69 W CB 1.253 30.410 29.460 -0.504 0.000 1.167 69 W HN 0.694 nan 8.180 nan 0.000 0.553 70 T N 1.683 115.709 114.554 -0.879 0.000 2.868 70 T HA 0.590 4.964 4.350 0.041 0.000 0.306 70 T C -0.107 174.019 174.700 -0.957 0.000 1.224 70 T CA -0.715 60.995 62.100 -0.649 0.000 1.012 70 T CB 1.240 70.022 68.868 -0.145 0.000 1.221 70 T HN 0.527 nan 8.240 nan 0.000 0.499 71 T N -0.725 113.496 114.554 -0.555 0.000 2.902 71 T HA 0.633 5.008 4.350 0.041 0.000 0.280 71 T C -0.444 174.260 174.700 0.007 0.000 0.992 71 T CA -0.604 61.352 62.100 -0.240 0.000 1.015 71 T CB 1.148 69.975 68.868 -0.068 0.000 1.044 71 T HN 0.902 nan 8.240 nan 0.000 0.520 72 H N -0.777 118.244 119.070 -0.081 0.000 2.966 72 H HA 0.382 4.962 4.556 0.040 0.000 0.330 72 H C 1.015 176.316 175.328 -0.045 0.000 1.292 72 H CA -1.012 54.999 56.048 -0.063 0.000 1.127 72 H CB 2.027 31.749 29.762 -0.067 0.000 1.863 72 H HN 0.603 nan 8.280 nan 0.000 0.543 73 R N 0.249 120.615 120.500 -0.223 0.000 2.091 73 R HA -0.167 4.198 4.340 0.041 0.000 0.238 73 R C 1.280 177.547 176.300 -0.056 0.000 1.136 73 R CA 1.864 57.878 56.100 -0.144 0.000 0.959 73 R CB -0.001 30.178 30.300 -0.200 0.000 0.856 73 R HN 0.525 nan 8.270 nan 0.000 0.437 74 Q N -1.068 118.739 119.800 0.011 0.000 2.403 74 Q HA 0.191 4.555 4.340 0.041 0.000 0.203 74 Q C 0.493 176.489 176.000 -0.007 0.000 0.932 74 Q CA 0.523 56.345 55.803 0.031 0.000 0.945 74 Q CB 1.408 30.203 28.738 0.096 0.000 1.045 74 Q HN 0.450 nan 8.270 nan 0.000 0.511 75 G N -1.359 107.429 108.800 -0.021 0.000 2.291 75 G HA2 -0.040 3.945 3.960 0.041 0.000 0.249 75 G HA3 -0.040 3.945 3.960 0.041 0.000 0.249 75 G C -1.775 173.079 174.900 -0.076 0.000 1.340 75 G CA -1.084 43.923 45.100 -0.155 0.000 1.017 75 G HN -0.057 nan 8.290 nan 0.000 0.470 76 Y N -0.538 119.724 120.300 -0.063 0.000 2.376 76 Y HA 0.883 5.455 4.550 0.038 0.000 0.325 76 Y C 0.433 176.184 175.900 -0.248 0.000 1.199 76 Y CA -1.324 56.634 58.100 -0.236 0.000 1.206 76 Y CB 1.655 40.098 38.460 -0.027 0.000 1.229 76 Y HN 0.736 nan 8.280 nan 0.000 0.480 77 L N 1.606 122.647 121.223 -0.304 0.000 2.505 77 L HA 0.504 4.868 4.340 0.041 0.000 0.259 77 L C -2.137 174.538 176.870 -0.325 0.000 0.952 77 L CA -0.782 53.930 54.840 -0.212 0.000 0.840 77 L CB 1.574 43.507 42.059 -0.211 0.000 1.358 77 L HN 0.505 nan 8.230 nan 0.000 0.409 78 Y N 2.684 122.999 120.300 0.025 0.000 2.327 78 Y HA 0.644 5.216 4.550 0.037 0.000 0.336 78 Y C 0.464 176.412 175.900 0.080 0.000 1.035 78 Y CA 0.338 58.484 58.100 0.077 0.000 1.165 78 Y CB 1.884 40.416 38.460 0.121 0.000 1.181 78 Y HN 0.617 nan 8.280 nan 0.000 0.494 79 S N 4.397 120.270 115.700 0.289 0.000 2.548 79 S HA 0.425 4.919 4.470 0.041 0.000 0.286 79 S C -2.136 172.708 174.600 0.407 0.000 1.098 79 S CA -1.968 56.389 58.200 0.262 0.000 0.930 79 S CB 1.550 64.853 63.200 0.172 0.000 1.070 79 S HN 0.425 nan 8.310 nan 0.000 0.480 80 P HA 0.193 nan 4.420 nan 0.000 0.236 80 P C -0.177 177.202 177.300 0.131 0.000 1.177 80 P CA 0.374 63.636 63.100 0.270 0.000 0.773 80 P CB 0.069 31.855 31.700 0.144 0.000 0.878 81 I N 0.670 121.218 120.570 -0.036 0.000 2.474 81 I HA 0.248 4.443 4.170 0.041 0.000 0.294 81 I C 0.117 175.812 176.117 -0.703 0.000 1.005 81 I CA -1.297 59.801 61.300 -0.336 0.000 1.113 81 I CB 1.703 39.594 38.000 -0.181 0.000 1.289 81 I HN -0.194 nan 8.210 nan 0.000 0.436 82 D N 8.767 128.445 120.400 -1.204 0.000 2.339 82 D HA 0.149 4.814 4.640 0.041 0.000 0.256 82 D C -1.609 174.355 176.300 -0.560 0.000 1.214 82 D CA -1.779 51.358 54.000 -1.438 0.000 0.877 82 D CB 1.587 41.550 40.800 -1.395 0.000 1.111 82 D HN 0.221 nan 8.370 nan 0.000 0.478 83 P HA -0.120 nan 4.420 nan 0.000 0.230 83 P C 1.075 178.312 177.300 -0.104 0.000 1.158 83 P CA 0.765 63.789 63.100 -0.127 0.000 0.769 83 P CB 0.433 32.127 31.700 -0.011 0.000 0.807 84 Q N 0.398 120.122 119.800 -0.127 0.000 2.163 84 Q HA -0.049 4.315 4.340 0.041 0.000 0.198 84 Q C 1.891 177.834 176.000 -0.095 0.000 0.954 84 Q CA 1.813 57.571 55.803 -0.076 0.000 0.851 84 Q CB -0.085 28.635 28.738 -0.031 0.000 0.928 84 Q HN 0.246 nan 8.270 nan 0.000 0.459 85 T N -3.702 110.759 114.554 -0.156 0.000 3.037 85 T HA 0.158 4.532 4.350 0.041 0.000 0.252 85 T C 0.337 174.953 174.700 -0.140 0.000 1.073 85 T CA 0.564 62.582 62.100 -0.136 0.000 1.091 85 T CB -0.081 68.694 68.868 -0.156 0.000 0.935 85 T HN 0.513 nan 8.240 nan 0.000 0.488 86 N N 0.549 119.143 118.700 -0.177 0.000 2.741 86 N HA -0.145 4.619 4.740 0.041 0.000 0.251 86 N C -0.679 174.736 175.510 -0.159 0.000 1.112 86 N CA 0.897 53.855 53.050 -0.153 0.000 0.750 86 N CB -1.064 37.365 38.487 -0.096 0.000 1.119 86 N HN 0.570 nan 8.380 nan 0.000 0.561 87 K N -0.280 119.995 120.400 -0.208 0.000 2.340 87 K HA 0.519 4.864 4.320 0.041 0.000 0.244 87 K C -2.679 173.770 176.600 -0.253 0.000 0.973 87 K CA -2.134 54.047 56.287 -0.177 0.000 0.828 87 K CB 1.482 33.903 32.500 -0.132 0.000 1.226 87 K HN -0.237 nan 8.250 nan 0.000 0.437 88 P HA -0.084 nan 4.420 nan 0.000 0.267 88 P C -0.888 176.333 177.300 -0.132 0.000 1.201 88 P CA 0.093 63.116 63.100 -0.128 0.000 0.775 88 P CB 0.274 31.971 31.700 -0.006 0.000 0.854 89 W N 2.932 124.232 121.300 0.000 0.000 2.148 89 W HA 0.159 4.844 4.660 0.041 0.000 0.347 89 W C -1.650 174.844 176.519 -0.040 0.000 1.288 89 W CA -1.301 56.032 57.345 -0.020 0.000 1.252 89 W CB -1.309 28.148 29.460 -0.005 0.000 1.156 89 W HN 0.356 nan 8.180 nan 0.000 0.580 90 P HA 0.072 nan 4.420 nan 0.000 0.267 90 P C -0.359 176.947 177.300 0.011 0.000 1.200 90 P CA -0.087 63.043 63.100 0.050 0.000 0.772 90 P CB 0.365 32.066 31.700 0.002 0.000 0.855 91 A N 3.619 126.415 122.820 -0.040 0.000 2.520 91 A HA 0.058 4.402 4.320 0.041 0.000 0.235 91 A C 0.545 178.043 177.584 -0.142 0.000 1.065 91 A CA -0.075 51.904 52.037 -0.096 0.000 0.764 91 A CB -0.535 18.412 19.000 -0.088 0.000 1.002 91 A HN 0.660 nan 8.150 nan 0.000 0.502 92 M N 3.258 122.764 119.600 -0.157 0.000 2.268 92 M HA 0.177 4.682 4.480 0.041 0.000 0.349 92 M C -2.108 174.092 176.300 -0.166 0.000 1.485 92 M CA -1.379 53.848 55.300 -0.122 0.000 1.094 92 M CB 0.133 32.741 32.600 0.014 0.000 1.843 92 M HN 0.357 nan 8.290 nan 0.000 0.460 93 P HA -0.057 nan 4.420 nan 0.000 0.266 93 P C 0.036 177.293 177.300 -0.071 0.000 1.195 93 P CA -0.094 62.820 63.100 -0.310 0.000 0.768 93 P CB 0.489 31.794 31.700 -0.658 0.000 0.838 94 Q N 2.529 122.309 119.800 -0.033 0.000 2.181 94 Q HA -0.190 4.175 4.340 0.041 0.000 0.205 94 Q C 1.679 177.750 176.000 0.119 0.000 0.980 94 Q CA 2.573 58.397 55.803 0.036 0.000 0.862 94 Q CB -0.383 28.355 28.738 -0.001 0.000 0.905 94 Q HN 0.604 nan 8.270 nan 0.000 0.429 95 S N -0.392 115.384 115.700 0.127 0.000 2.382 95 S HA -0.125 4.370 4.470 0.041 0.000 0.228 95 S C 1.820 176.622 174.600 0.337 0.000 1.027 95 S CA 1.056 59.376 58.200 0.201 0.000 0.991 95 S CB -0.641 62.681 63.200 0.202 0.000 0.823 95 S HN 0.295 nan 8.310 nan 0.000 0.469 96 F N 2.138 122.153 119.950 0.109 0.000 2.113 96 F HA 0.038 4.589 4.527 0.040 0.000 0.297 96 F C 2.837 178.644 175.800 0.011 0.000 1.103 96 F CA 1.016 59.137 58.000 0.201 0.000 1.248 96 F CB -1.399 37.815 39.000 0.357 0.000 0.999 96 F HN 0.379 nan 8.300 nan 0.000 0.475 97 H N -0.059 119.113 119.070 0.170 0.000 2.387 97 H HA -0.150 4.431 4.556 0.041 0.000 0.299 97 H C 2.028 177.291 175.328 -0.108 0.000 1.090 97 H CA 1.664 57.685 56.048 -0.044 0.000 1.332 97 H CB -0.253 29.496 29.762 -0.021 0.000 1.386 97 H HN 0.160 nan 8.280 nan 0.000 0.516 98 N N 0.765 119.521 118.700 0.092 0.000 2.142 98 N HA -0.122 4.642 4.740 0.041 0.000 0.186 98 N C 2.177 177.672 175.510 -0.024 0.000 1.023 98 N CA 0.639 53.717 53.050 0.046 0.000 0.852 98 N CB -0.497 38.036 38.487 0.076 0.000 0.998 98 N HN 0.301 nan 8.380 nan 0.000 0.424 99 L N 0.399 121.609 121.223 -0.021 0.000 2.046 99 L HA -0.136 4.229 4.340 0.041 0.000 0.208 99 L C 2.403 179.195 176.870 -0.131 0.000 1.077 99 L CA 1.537 56.375 54.840 -0.002 0.000 0.747 99 L CB -1.467 40.607 42.059 0.025 0.000 0.896 99 L HN 0.375 nan 8.230 nan 0.000 0.432 100 C N 0.150 119.189 119.300 -0.435 0.000 2.413 100 C HA -0.200 4.285 4.460 0.041 0.000 0.276 100 C C 2.918 177.694 174.990 -0.357 0.000 1.236 100 C CA 1.323 59.949 59.018 -0.654 0.000 1.735 100 C CB -0.803 26.098 27.740 -1.398 0.000 2.031 100 C HN 0.652 nan 8.230 nan 0.000 0.474 101 Q N 0.515 120.113 119.800 -0.336 0.000 2.084 101 Q HA -0.169 4.195 4.340 0.041 0.000 0.202 101 Q C 2.482 178.440 176.000 -0.069 0.000 0.978 101 Q CA 1.716 57.402 55.803 -0.195 0.000 0.844 101 Q CB -0.409 28.224 28.738 -0.175 0.000 0.898 101 Q HN 0.706 nan 8.270 nan 0.000 0.426 102 R N -0.445 120.050 120.500 -0.009 0.000 2.075 102 R HA -0.071 4.293 4.340 0.041 0.000 0.232 102 R C 2.313 178.649 176.300 0.060 0.000 1.126 102 R CA 1.125 57.298 56.100 0.122 0.000 0.963 102 R CB -0.315 30.136 30.300 0.250 0.000 0.858 102 R HN 0.246 nan 8.270 nan 0.000 0.435 103 A N 1.329 124.045 122.820 -0.173 0.000 1.873 103 A HA -0.060 4.284 4.320 0.041 0.000 0.215 103 A C 2.396 179.757 177.584 -0.371 0.000 1.186 103 A CA 1.503 53.122 52.037 -0.697 0.000 0.616 103 A CB -0.631 17.978 19.000 -0.652 0.000 0.823 103 A HN 0.371 nan 8.150 nan 0.000 0.442 104 A N -0.795 121.914 122.820 -0.185 0.000 1.908 104 A HA -0.142 4.202 4.320 0.041 0.000 0.218 104 A C 2.317 179.898 177.584 -0.005 0.000 1.181 104 A CA 2.489 54.492 52.037 -0.058 0.000 0.627 104 A CB -1.377 17.672 19.000 0.082 0.000 0.818 104 A HN 0.439 nan 8.150 nan 0.000 0.445 105 T N 0.240 114.783 114.554 -0.018 0.000 2.708 105 T HA -0.013 4.362 4.350 0.041 0.000 0.266 105 T C 2.221 176.905 174.700 -0.028 0.000 1.037 105 T CA 1.612 63.710 62.100 -0.003 0.000 1.146 105 T CB -0.501 68.377 68.868 0.016 0.000 0.865 105 T HN 0.623 nan 8.240 nan 0.000 0.435 106 A N 1.257 124.048 122.820 -0.048 0.000 1.978 106 A HA 0.149 4.493 4.320 0.041 0.000 0.220 106 A C 2.390 179.924 177.584 -0.083 0.000 1.170 106 A CA 1.716 53.726 52.037 -0.044 0.000 0.636 106 A CB -0.746 18.228 19.000 -0.044 0.000 0.810 106 A HN 0.518 nan 8.150 nan 0.000 0.448 107 A N -2.158 120.600 122.820 -0.104 0.000 2.251 107 A HA 0.438 4.782 4.320 0.041 0.000 0.209 107 A C 1.619 179.136 177.584 -0.113 0.000 1.187 107 A CA 1.116 53.112 52.037 -0.068 0.000 0.823 107 A CB -0.675 18.314 19.000 -0.019 0.000 0.846 107 A HN 1.878 nan 8.150 nan 0.000 0.486 108 G N -2.198 106.510 108.800 -0.153 0.000 2.131 108 G HA2 -0.251 3.734 3.960 0.041 0.000 0.201 108 G HA3 -0.251 3.734 3.960 0.041 0.000 0.201 108 G C -0.141 174.470 174.900 -0.482 0.000 1.000 108 G CA 0.210 45.127 45.100 -0.305 0.000 0.680 108 G HN 0.499 nan 8.290 nan 0.000 0.514 109 Y N -0.056 120.191 120.300 -0.089 0.000 2.495 109 Y HA 0.345 4.919 4.550 0.039 0.000 0.362 109 Y C -1.159 174.725 175.900 -0.027 0.000 0.956 109 Y CA -1.487 56.564 58.100 -0.082 0.000 1.127 109 Y CB 1.409 39.770 38.460 -0.165 0.000 1.173 109 Y HN 0.141 nan 8.280 nan 0.000 0.639 110 P HA -0.088 nan 4.420 nan 0.000 0.230 110 P C 0.194 177.540 177.300 0.076 0.000 1.158 110 P CA 1.290 64.423 63.100 0.055 0.000 0.769 110 P CB 0.530 32.240 31.700 0.016 0.000 0.807 111 D N -1.386 119.079 120.400 0.109 0.000 2.369 111 D HA 0.058 4.723 4.640 0.041 0.000 0.211 111 D C 0.289 176.674 176.300 0.142 0.000 1.077 111 D CA -0.358 53.700 54.000 0.098 0.000 0.842 111 D CB -0.493 40.355 40.800 0.080 0.000 0.947 111 D HN 0.090 nan 8.370 nan 0.000 0.509 112 F N 2.577 122.516 119.950 -0.018 0.000 2.578 112 F HA 0.103 4.655 4.527 0.041 0.000 0.381 112 F C 0.196 175.951 175.800 -0.075 0.000 1.069 112 F CA -0.066 57.896 58.000 -0.064 0.000 1.231 112 F CB 0.497 39.428 39.000 -0.116 0.000 1.086 112 F HN -0.232 nan 8.300 nan 0.000 0.564 113 Q N 8.455 128.000 119.800 -0.426 0.000 2.558 113 Q HA 0.295 4.659 4.340 0.041 0.000 0.252 113 Q C -2.546 173.094 176.000 -0.599 0.000 1.015 113 Q CA -1.872 53.672 55.803 -0.431 0.000 0.720 113 Q CB 1.307 29.967 28.738 -0.129 0.000 1.215 113 Q HN 0.442 nan 8.270 nan 0.000 0.500 114 P HA 0.140 nan 4.420 nan 0.000 0.274 114 P C -0.195 177.021 177.300 -0.140 0.000 1.231 114 P CA -0.127 62.641 63.100 -0.553 0.000 0.790 114 P CB 1.007 32.425 31.700 -0.471 0.000 0.951 115 D N -0.322 120.052 120.400 -0.043 0.000 2.563 115 D HA 0.444 5.108 4.640 0.041 0.000 0.237 115 D C -0.387 175.937 176.300 0.039 0.000 1.282 115 D CA -0.591 53.438 54.000 0.048 0.000 0.816 115 D CB 0.149 41.004 40.800 0.092 0.000 1.066 115 D HN 0.403 nan 8.370 nan 0.000 0.501 116 A N -0.364 122.470 122.820 0.025 0.000 2.513 116 A HA 0.588 4.932 4.320 0.041 0.000 0.296 116 A C -1.543 176.034 177.584 -0.012 0.000 1.052 116 A CA -0.824 51.214 52.037 0.001 0.000 0.714 116 A CB 1.285 20.275 19.000 -0.017 0.000 1.279 116 A HN 0.338 nan 8.150 nan 0.000 0.397 117 C N 3.919 123.161 119.300 -0.096 0.000 2.432 117 C HA 0.710 5.194 4.460 0.041 0.000 0.334 117 C C -1.041 173.808 174.990 -0.235 0.000 1.155 117 C CA -0.572 58.285 59.018 -0.267 0.000 1.335 117 C CB -0.095 27.466 27.740 -0.298 0.000 1.964 117 C HN 1.136 nan 8.230 nan 0.000 0.444 118 L N 7.726 128.815 121.223 -0.223 0.000 2.276 118 L HA 0.670 5.034 4.340 0.041 0.000 0.286 118 L C -0.446 176.349 176.870 -0.124 0.000 1.061 118 L CA 0.102 54.849 54.840 -0.155 0.000 0.807 118 L CB 0.768 42.770 42.059 -0.096 0.000 1.177 118 L HN 0.630 nan 8.230 nan 0.000 0.429 119 I N 5.395 125.938 120.570 -0.045 0.000 2.330 119 I HA 0.330 4.524 4.170 0.041 0.000 0.289 119 I C -0.298 175.982 176.117 0.271 0.000 1.001 119 I CA -0.375 60.980 61.300 0.090 0.000 1.193 119 I CB 0.818 38.881 38.000 0.105 0.000 1.345 119 I HN 0.672 nan 8.210 nan 0.000 0.461 120 N N 6.156 125.012 118.700 0.261 0.000 2.430 120 N HA 0.480 5.244 4.740 0.041 0.000 0.292 120 N C -0.604 175.062 175.510 0.259 0.000 1.051 120 N CA -0.867 52.313 53.050 0.217 0.000 0.917 120 N CB 1.776 40.350 38.487 0.146 0.000 1.164 120 N HN 0.483 nan 8.380 nan 0.000 0.484 121 R N 2.522 123.019 120.500 -0.006 0.000 2.439 121 R HA 0.287 4.651 4.340 0.041 0.000 0.310 121 R C -1.606 174.511 176.300 -0.305 0.000 0.955 121 R CA -0.542 55.413 56.100 -0.241 0.000 0.853 121 R CB 0.645 30.501 30.300 -0.740 0.000 1.171 121 R HN 0.539 nan 8.270 nan 0.000 0.449 122 Y N 2.458 122.623 120.300 -0.226 0.000 2.342 122 Y HA 0.456 5.029 4.550 0.040 0.000 0.338 122 Y C 0.542 176.336 175.900 -0.177 0.000 0.965 122 Y CA -0.370 57.642 58.100 -0.147 0.000 1.159 122 Y CB 1.944 40.347 38.460 -0.095 0.000 1.157 122 Y HN 0.672 nan 8.280 nan 0.000 0.486 123 A N 5.329 128.134 122.820 -0.025 0.000 2.257 123 A HA 0.659 5.003 4.320 0.041 0.000 0.289 123 A C -2.578 175.020 177.584 0.024 0.000 1.095 123 A CA -2.005 50.014 52.037 -0.029 0.000 0.836 123 A CB 0.019 18.992 19.000 -0.045 0.000 1.111 123 A HN 0.486 nan 8.150 nan 0.000 0.497 124 P HA 0.174 nan 4.420 nan 0.000 0.261 124 P C 1.004 178.325 177.300 0.035 0.000 1.173 124 P CA 2.240 65.355 63.100 0.026 0.000 0.760 124 P CB 0.419 32.130 31.700 0.018 0.000 0.783 125 G N 1.857 110.685 108.800 0.047 0.000 2.241 125 G HA2 -0.222 3.763 3.960 0.041 0.000 0.244 125 G HA3 -0.222 3.763 3.960 0.041 0.000 0.244 125 G C 0.464 175.404 174.900 0.067 0.000 0.998 125 G CA 0.044 45.172 45.100 0.046 0.000 0.621 125 G HN 0.860 nan 8.290 nan 0.000 0.519 126 A N 0.601 123.477 122.820 0.093 0.000 2.462 126 A HA 0.636 4.981 4.320 0.041 0.000 0.243 126 A C 0.528 178.250 177.584 0.230 0.000 1.076 126 A CA 1.318 53.420 52.037 0.109 0.000 0.773 126 A CB 0.296 19.324 19.000 0.047 0.000 1.010 126 A HN 1.460 nan 8.150 nan 0.000 0.493 127 K N 0.281 120.789 120.400 0.179 0.000 2.522 127 K HA 0.790 5.135 4.320 0.041 0.000 0.275 127 K C -2.023 174.697 176.600 0.201 0.000 1.006 127 K CA -0.914 55.510 56.287 0.227 0.000 0.890 127 K CB 1.275 33.848 32.500 0.120 0.000 1.475 127 K HN 0.374 nan 8.250 nan 0.000 0.441 128 L N 1.690 123.051 121.223 0.230 0.000 2.406 128 L HA 0.368 4.732 4.340 0.041 0.000 0.270 128 L C -1.061 175.907 176.870 0.164 0.000 0.982 128 L CA -0.343 54.605 54.840 0.179 0.000 0.843 128 L CB 1.299 43.521 42.059 0.272 0.000 1.225 128 L HN 0.867 nan 8.230 nan 0.000 0.412 129 C N 3.235 122.604 119.300 0.115 0.000 2.703 129 C HA 0.181 4.665 4.460 0.041 0.000 0.411 129 C C 0.864 175.950 174.990 0.159 0.000 1.290 129 C CA -0.794 58.282 59.018 0.097 0.000 2.054 129 C CB 0.012 27.791 27.740 0.065 0.000 2.732 129 C HN 0.674 nan 8.230 nan 0.000 0.650 130 L N 5.740 127.004 121.223 0.068 0.000 2.667 130 L HA 0.109 4.473 4.340 0.041 0.000 0.278 130 L C 0.725 177.696 176.870 0.167 0.000 1.217 130 L CA 1.473 56.327 54.840 0.022 0.000 0.935 130 L CB -0.325 41.709 42.059 -0.042 0.000 1.193 130 L HN 0.873 nan 8.230 nan 0.000 0.493 131 H N 2.768 121.801 119.070 -0.062 0.000 2.942 131 H HA 0.529 5.109 4.556 0.039 0.000 0.316 131 H C -1.386 173.689 175.328 -0.421 0.000 1.323 131 H CA -1.150 54.833 56.048 -0.109 0.000 1.144 131 H CB 1.095 30.779 29.762 -0.130 0.000 1.866 131 H HN 0.569 nan 8.280 nan 0.000 0.545 132 Q N 0.328 119.963 119.800 -0.275 0.000 2.345 132 Q HA 0.276 4.641 4.340 0.041 0.000 0.268 132 Q C -1.295 174.799 176.000 0.157 0.000 1.054 132 Q CA -0.965 54.698 55.803 -0.233 0.000 0.835 132 Q CB 2.066 30.586 28.738 -0.363 0.000 1.339 132 Q HN 0.445 nan 8.270 nan 0.000 0.447 133 D N 2.214 122.810 120.400 0.327 0.000 2.380 133 D HA 0.110 4.774 4.640 0.041 0.000 0.230 133 D C 0.118 176.544 176.300 0.209 0.000 1.154 133 D CA 0.091 54.277 54.000 0.309 0.000 0.859 133 D CB 0.480 41.496 40.800 0.360 0.000 1.045 133 D HN 0.446 nan 8.370 nan 0.000 0.495 134 K N 0.589 121.114 120.400 0.208 0.000 2.625 134 K HA 0.171 4.516 4.320 0.041 0.000 0.190 134 K C -0.227 176.513 176.600 0.233 0.000 1.174 134 K CA -0.418 55.977 56.287 0.181 0.000 1.103 134 K CB 0.631 33.213 32.500 0.137 0.000 0.900 134 K HN -0.087 nan 8.250 nan 0.000 0.540 135 D N 1.914 122.518 120.400 0.339 0.000 2.355 135 D HA -0.015 4.650 4.640 0.041 0.000 0.218 135 D C -0.539 176.006 176.300 0.409 0.000 1.004 135 D CA 0.803 55.079 54.000 0.459 0.000 0.880 135 D CB 0.395 41.603 40.800 0.681 0.000 0.911 135 D HN 0.375 nan 8.370 nan 0.000 0.528 136 E N 0.888 121.233 120.200 0.241 0.000 2.227 136 E HA 0.131 4.505 4.350 0.041 0.000 0.282 136 E C -1.374 175.267 176.600 0.068 0.000 1.015 136 E CA -1.533 54.907 56.400 0.067 0.000 0.823 136 E CB 1.194 30.886 29.700 -0.013 0.000 1.081 136 E HN -0.022 nan 8.360 nan 0.000 0.396 137 P HA -0.085 nan 4.420 nan 0.000 0.220 137 P C -0.186 177.133 177.300 0.032 0.000 1.152 137 P CA 0.758 63.886 63.100 0.046 0.000 0.812 137 P CB 0.368 32.091 31.700 0.039 0.000 0.792 138 D N 0.352 120.762 120.400 0.017 0.000 2.441 138 D HA 0.105 4.770 4.640 0.041 0.000 0.221 138 D C 0.849 177.154 176.300 0.008 0.000 1.156 138 D CA -0.409 53.600 54.000 0.016 0.000 0.896 138 D CB 0.320 41.130 40.800 0.015 0.000 1.028 138 D HN -0.227 nan 8.370 nan 0.000 0.509 139 L N 3.683 124.914 121.223 0.012 0.000 2.552 139 L HA 0.094 4.458 4.340 0.041 0.000 0.227 139 L C 2.214 179.073 176.870 -0.019 0.000 1.146 139 L CA 0.720 55.561 54.840 0.001 0.000 0.858 139 L CB -0.237 41.833 42.059 0.019 0.000 0.969 139 L HN 0.306 nan 8.230 nan 0.000 0.451 140 R N -0.427 120.069 120.500 -0.006 0.000 2.148 140 R HA 0.103 4.467 4.340 0.041 0.000 0.223 140 R C 0.996 177.273 176.300 -0.038 0.000 1.088 140 R CA 0.660 56.759 56.100 -0.002 0.000 0.985 140 R CB -0.264 30.049 30.300 0.023 0.000 0.880 140 R HN 0.294 nan 8.270 nan 0.000 0.451 141 A N 2.850 125.635 122.820 -0.059 0.000 2.354 141 A HA 0.339 4.684 4.320 0.041 0.000 0.269 141 A C -2.097 175.238 177.584 -0.415 0.000 1.109 141 A CA -1.584 50.377 52.037 -0.127 0.000 0.800 141 A CB 0.216 19.267 19.000 0.085 0.000 1.045 141 A HN -0.038 nan 8.150 nan 0.000 0.489 142 P HA 0.350 nan 4.420 nan 0.000 0.277 142 P C -0.745 175.878 177.300 -1.128 0.000 1.271 142 P CA -0.242 62.170 63.100 -1.147 0.000 0.795 142 P CB 0.702 31.353 31.700 -1.747 0.000 1.101 143 I N 0.412 120.315 120.570 -1.113 0.000 2.377 143 I HA 0.271 4.465 4.170 0.041 0.000 0.293 143 I C 0.063 175.604 176.117 -0.961 0.000 0.987 143 I CA -0.874 59.800 61.300 -1.044 0.000 1.185 143 I CB 1.468 38.555 38.000 -1.521 0.000 1.341 143 I HN 0.025 nan 8.210 nan 0.000 0.455 144 V N 4.895 124.502 119.914 -0.512 0.000 2.384 144 V HA 0.382 4.527 4.120 0.041 0.000 0.287 144 V C 0.147 176.179 176.094 -0.102 0.000 1.020 144 V CA -0.415 61.719 62.300 -0.277 0.000 0.850 144 V CB 1.767 33.537 31.823 -0.089 0.000 0.987 144 V HN 0.827 nan 8.190 nan 0.000 0.436 145 S N 4.325 119.943 115.700 -0.135 0.000 2.596 145 S HA 0.668 5.163 4.470 0.041 0.000 0.318 145 S C -0.850 173.721 174.600 -0.050 0.000 1.097 145 S CA -0.440 57.724 58.200 -0.061 0.000 1.080 145 S CB 1.252 64.455 63.200 0.005 0.000 0.991 145 S HN 0.461 nan 8.310 nan 0.000 0.471 146 V N 4.869 124.771 119.914 -0.021 0.000 2.370 146 V HA 0.477 4.621 4.120 0.041 0.000 0.283 146 V C 0.143 176.204 176.094 -0.054 0.000 1.023 146 V CA -0.618 61.663 62.300 -0.032 0.000 0.857 146 V CB 1.512 33.337 31.823 0.003 0.000 0.985 146 V HN 0.870 nan 8.190 nan 0.000 0.443 147 S N 6.145 121.803 115.700 -0.070 0.000 2.525 147 S HA 0.796 5.290 4.470 0.041 0.000 0.278 147 S C -0.441 174.121 174.600 -0.064 0.000 1.234 147 S CA -0.454 57.709 58.200 -0.063 0.000 1.058 147 S CB 0.885 64.035 63.200 -0.083 0.000 0.983 147 S HN 0.515 nan 8.310 nan 0.000 0.495 148 L N 1.853 123.076 121.223 -0.000 0.000 2.422 148 L HA 0.744 5.109 4.340 0.041 0.000 0.264 148 L C 0.679 177.585 176.870 0.061 0.000 0.984 148 L CA -0.484 54.400 54.840 0.072 0.000 0.819 148 L CB 1.853 43.986 42.059 0.123 0.000 1.330 148 L HN 0.924 nan 8.230 nan 0.000 0.410 149 G N 1.716 110.498 108.800 -0.030 0.000 2.498 149 G HA2 -0.219 3.765 3.960 0.041 0.000 0.251 149 G HA3 -0.219 3.765 3.960 0.041 0.000 0.251 149 G C -0.433 174.236 174.900 -0.385 0.000 1.170 149 G CA -0.534 44.233 45.100 -0.554 0.000 0.944 149 G HN 0.499 nan 8.290 nan 0.000 0.567 150 L N 3.461 124.564 121.223 -0.200 0.000 2.483 150 L HA 0.322 4.687 4.340 0.041 0.000 0.276 150 L C -1.207 175.630 176.870 -0.054 0.000 1.213 150 L CA -1.182 53.617 54.840 -0.068 0.000 0.843 150 L CB 0.436 42.461 42.059 -0.057 0.000 1.107 150 L HN 0.493 nan 8.230 nan 0.000 0.487 151 P HA 0.288 nan 4.420 nan 0.000 0.277 151 P C -1.325 175.948 177.300 -0.045 0.000 1.240 151 P CA -0.370 62.725 63.100 -0.008 0.000 0.798 151 P CB 1.491 33.209 31.700 0.030 0.000 0.979 152 A N 2.753 125.538 122.820 -0.058 0.000 2.539 152 A HA 0.642 4.986 4.320 0.041 0.000 0.296 152 A C -0.562 177.018 177.584 -0.006 0.000 1.073 152 A CA -0.889 51.105 52.037 -0.072 0.000 0.700 152 A CB 1.010 19.893 19.000 -0.196 0.000 1.296 152 A HN 0.440 nan 8.150 nan 0.000 0.405 153 I N 1.888 122.469 120.570 0.018 0.000 2.337 153 I HA 0.218 4.413 4.170 0.041 0.000 0.291 153 I C -0.709 175.483 176.117 0.124 0.000 1.046 153 I CA -0.026 61.312 61.300 0.062 0.000 1.324 153 I CB 0.538 38.559 38.000 0.035 0.000 1.409 153 I HN 0.611 nan 8.210 nan 0.000 0.494 154 F N 6.935 126.874 119.950 -0.019 0.000 2.410 154 F HA 0.348 4.900 4.527 0.041 0.000 0.349 154 F C 0.016 175.830 175.800 0.024 0.000 1.117 154 F CA -0.418 57.582 58.000 0.000 0.000 1.104 154 F CB 0.790 39.780 39.000 -0.016 0.000 1.122 154 F HN 0.414 nan 8.300 nan 0.000 0.483 155 Q N 5.968 125.517 119.800 -0.418 0.000 2.257 155 Q HA 0.377 4.742 4.340 0.041 0.000 0.255 155 Q C -1.629 173.958 176.000 -0.687 0.000 0.920 155 Q CA -0.515 55.047 55.803 -0.401 0.000 0.927 155 Q CB 2.172 30.761 28.738 -0.247 0.000 1.229 155 Q HN 0.654 nan 8.270 nan 0.000 0.433 156 F N 1.357 120.957 119.950 -0.582 0.000 2.539 156 F HA 0.575 5.130 4.527 0.046 0.000 0.328 156 F C 0.024 175.668 175.800 -0.260 0.000 1.148 156 F CA -0.422 57.272 58.000 -0.509 0.000 0.940 156 F CB 1.193 39.951 39.000 -0.404 0.000 1.194 156 F HN 0.604 nan 8.300 nan 0.000 0.438 157 G N 2.462 110.892 108.800 -0.617 0.000 3.392 157 G HA2 0.651 4.636 3.960 0.041 0.000 0.188 157 G HA3 0.651 4.636 3.960 0.041 0.000 0.188 157 G C -0.153 174.319 174.900 -0.712 0.000 1.485 157 G CA -0.079 44.735 45.100 -0.477 0.000 0.943 157 G HN 0.968 nan 8.290 nan 0.000 0.627 158 G N -1.877 106.497 108.800 -0.710 0.000 3.135 158 G HA2 0.433 4.417 3.960 0.041 0.000 0.278 158 G HA3 0.433 4.417 3.960 0.041 0.000 0.278 158 G C 0.422 174.922 174.900 -0.667 0.000 1.302 158 G CA -0.559 43.844 45.100 -1.163 0.000 0.880 158 G HN 0.369 nan 8.290 nan 0.000 0.574 159 L N -0.487 120.477 121.223 -0.432 0.000 2.291 159 L HA 0.185 4.550 4.340 0.041 0.000 0.214 159 L C 1.039 177.987 176.870 0.130 0.000 1.120 159 L CA 0.973 55.822 54.840 0.016 0.000 0.799 159 L CB -0.147 41.968 42.059 0.094 0.000 0.925 159 L HN 0.184 nan 8.230 nan 0.000 0.446 160 K N -0.660 119.741 120.400 0.002 0.000 2.203 160 K HA 0.226 4.571 4.320 0.041 0.000 0.251 160 K C 0.678 177.108 176.600 -0.283 0.000 0.944 160 K CA -0.676 55.593 56.287 -0.030 0.000 0.829 160 K CB 2.072 34.527 32.500 -0.075 0.000 1.125 160 K HN -0.175 nan 8.250 nan 0.000 0.430 161 R N 1.345 121.507 120.500 -0.563 0.000 2.127 161 R HA -0.119 4.246 4.340 0.041 0.000 0.238 161 R C 0.352 176.334 176.300 -0.530 0.000 1.134 161 R CA 1.489 56.967 56.100 -1.036 0.000 0.975 161 R CB 0.110 29.893 30.300 -0.861 0.000 0.865 161 R HN 0.530 nan 8.270 nan 0.000 0.447 162 N N 1.080 119.585 118.700 -0.325 0.000 2.383 162 N HA -0.008 4.757 4.740 0.041 0.000 0.192 162 N C -0.653 174.737 175.510 -0.199 0.000 1.141 162 N CA 0.262 53.177 53.050 -0.225 0.000 0.851 162 N CB 0.014 38.405 38.487 -0.159 0.000 0.976 162 N HN 0.128 nan 8.380 nan 0.000 0.465 163 D N 2.013 122.274 120.400 -0.232 0.000 2.399 163 D HA 0.092 4.757 4.640 0.041 0.000 0.241 163 D C -1.959 174.219 176.300 -0.204 0.000 1.133 163 D CA -0.957 52.915 54.000 -0.213 0.000 0.890 163 D CB 0.516 41.154 40.800 -0.270 0.000 1.201 163 D HN 0.115 nan 8.370 nan 0.000 0.432 164 P HA 0.032 nan 4.420 nan 0.000 0.266 164 P C -0.276 176.937 177.300 -0.145 0.000 1.195 164 P CA 0.100 63.121 63.100 -0.132 0.000 0.768 164 P CB 0.589 32.231 31.700 -0.096 0.000 0.838 165 L N 2.970 124.117 121.223 -0.126 0.000 2.325 165 L HA 0.351 4.715 4.340 0.041 0.000 0.279 165 L C 1.033 177.861 176.870 -0.071 0.000 1.054 165 L CA -0.696 54.069 54.840 -0.125 0.000 0.804 165 L CB 0.844 42.824 42.059 -0.131 0.000 1.200 165 L HN 0.241 nan 8.230 nan 0.000 0.436 166 K N 2.986 123.362 120.400 -0.040 0.000 2.143 166 K HA 0.486 4.831 4.320 0.041 0.000 0.272 166 K C -0.686 175.908 176.600 -0.010 0.000 1.001 166 K CA -0.634 55.656 56.287 0.006 0.000 0.915 166 K CB 1.374 33.917 32.500 0.072 0.000 1.047 166 K HN 0.461 nan 8.250 nan 0.000 0.458 167 R N 3.066 123.568 120.500 0.002 0.000 2.360 167 R HA 0.412 4.777 4.340 0.041 0.000 0.318 167 R C -0.866 175.463 176.300 0.048 0.000 0.950 167 R CA -0.514 55.592 56.100 0.010 0.000 0.837 167 R CB 0.846 31.145 30.300 -0.002 0.000 1.165 167 R HN 0.361 nan 8.270 nan 0.000 0.458 168 L N 4.185 125.467 121.223 0.097 0.000 2.356 168 L HA 0.411 4.776 4.340 0.041 0.000 0.277 168 L C -0.537 176.397 176.870 0.107 0.000 0.996 168 L CA -1.254 53.650 54.840 0.106 0.000 0.822 168 L CB 1.750 43.894 42.059 0.141 0.000 1.256 168 L HN 0.347 nan 8.230 nan 0.000 0.413 169 L N 4.347 125.607 121.223 0.062 0.000 2.462 169 L HA 0.197 4.562 4.340 0.041 0.000 0.272 169 L C -0.496 176.395 176.870 0.035 0.000 1.166 169 L CA 0.644 55.512 54.840 0.047 0.000 0.880 169 L CB 0.296 42.375 42.059 0.035 0.000 1.142 169 L HN 0.422 nan 8.230 nan 0.000 0.473 170 L N 5.946 127.179 121.223 0.015 0.000 2.280 170 L HA 0.468 4.832 4.340 0.041 0.000 0.287 170 L C 0.044 176.910 176.870 -0.007 0.000 1.023 170 L CA -0.459 54.366 54.840 -0.025 0.000 0.819 170 L CB 1.156 43.158 42.059 -0.094 0.000 1.212 170 L HN 0.660 nan 8.230 nan 0.000 0.420 171 E N 1.091 121.305 120.200 0.022 0.000 2.243 171 E HA 0.232 4.607 4.350 0.041 0.000 0.260 171 E C -0.387 176.274 176.600 0.102 0.000 0.985 171 E CA -0.928 55.517 56.400 0.075 0.000 0.858 171 E CB 1.380 31.143 29.700 0.106 0.000 1.210 171 E HN 0.456 nan 8.360 nan 0.000 0.411 172 H N 0.354 119.456 119.070 0.053 0.000 3.216 172 H HA -0.121 4.460 4.556 0.041 0.000 0.283 172 H C 0.847 176.267 175.328 0.153 0.000 0.921 172 H CA 1.837 57.911 56.048 0.043 0.000 1.419 172 H CB -0.015 29.796 29.762 0.081 0.000 1.460 172 H HN 0.843 nan 8.280 nan 0.000 0.553 173 G N 4.511 113.135 108.800 -0.293 0.000 2.213 173 G HA2 -0.249 3.735 3.960 0.041 0.000 0.236 173 G HA3 -0.249 3.735 3.960 0.041 0.000 0.236 173 G C -0.033 174.870 174.900 0.005 0.000 0.991 173 G CA 0.165 45.174 45.100 -0.152 0.000 0.629 173 G HN 0.655 nan 8.290 nan 0.000 0.517 174 D N 0.421 120.823 120.400 0.004 0.000 2.443 174 D HA 0.466 5.131 4.640 0.041 0.000 0.239 174 D C 0.394 176.677 176.300 -0.029 0.000 1.136 174 D CA 0.370 54.372 54.000 0.003 0.000 0.879 174 D CB 1.738 42.523 40.800 -0.024 0.000 1.195 174 D HN 0.249 nan 8.370 nan 0.000 0.443 175 V N 2.509 122.404 119.914 -0.031 0.000 2.588 175 V HA 0.376 4.521 4.120 0.041 0.000 0.304 175 V C -0.017 175.998 176.094 -0.132 0.000 1.042 175 V CA -0.820 61.427 62.300 -0.089 0.000 0.877 175 V CB 2.156 33.903 31.823 -0.127 0.000 0.996 175 V HN 0.235 nan 8.190 nan 0.000 0.425 176 V N 5.026 124.856 119.914 -0.141 0.000 2.555 176 V HA 0.640 4.784 4.120 0.041 0.000 0.302 176 V C -0.447 175.612 176.094 -0.058 0.000 1.038 176 V CA -0.596 61.636 62.300 -0.113 0.000 0.887 176 V CB 2.060 33.765 31.823 -0.197 0.000 0.991 176 V HN 0.609 nan 8.190 nan 0.000 0.434 177 V N 4.106 123.992 119.914 -0.046 0.000 2.588 177 V HA 0.631 4.775 4.120 0.041 0.000 0.304 177 V C -0.925 175.189 176.094 0.034 0.000 1.042 177 V CA -0.615 61.597 62.300 -0.147 0.000 0.877 177 V CB 1.672 33.381 31.823 -0.189 0.000 0.996 177 V HN 1.053 nan 8.190 nan 0.000 0.425 178 W N 2.942 124.071 121.300 -0.285 0.000 2.950 178 W HA 0.984 5.664 4.660 0.034 0.000 0.340 178 W C -0.079 176.241 176.519 -0.332 0.000 1.139 178 W CA -0.494 56.726 57.345 -0.209 0.000 1.188 178 W CB 1.840 31.272 29.460 -0.046 0.000 1.426 178 W HN 0.935 nan 8.180 nan 0.000 0.531 179 G N 0.051 108.816 108.800 -0.059 0.000 2.342 179 G HA2 0.558 4.543 3.960 0.041 0.000 0.297 179 G HA3 0.558 4.543 3.960 0.041 0.000 0.297 179 G C 0.164 175.085 174.900 0.034 0.000 1.313 179 G CA 0.078 45.053 45.100 -0.209 0.000 0.830 179 G HN 1.936 nan 8.290 nan 0.000 0.506 180 G N -0.014 108.813 108.800 0.046 0.000 2.622 180 G HA2 -0.323 3.661 3.960 0.041 0.000 0.307 180 G HA3 -0.323 3.661 3.960 0.041 0.000 0.307 180 G C 1.092 175.979 174.900 -0.021 0.000 1.226 180 G CA 1.233 46.366 45.100 0.056 0.000 0.997 180 G HN 1.083 nan 8.290 nan 0.000 0.551 181 E N 0.936 121.115 120.200 -0.034 0.000 2.204 181 E HA -0.035 4.340 4.350 0.041 0.000 0.195 181 E C 2.582 178.979 176.600 -0.338 0.000 0.990 181 E CA 1.501 57.854 56.400 -0.078 0.000 0.821 181 E CB -0.175 29.521 29.700 -0.008 0.000 0.750 181 E HN 0.596 nan 8.360 nan 0.000 0.477 182 S N 0.108 115.515 115.700 -0.489 0.000 2.557 182 S HA 0.152 4.647 4.470 0.041 0.000 0.223 182 S C 1.471 175.794 174.600 -0.461 0.000 0.969 182 S CA -0.378 57.093 58.200 -1.214 0.000 0.927 182 S CB 0.477 63.259 63.200 -0.696 0.000 0.806 182 S HN -0.017 nan 8.310 nan 0.000 0.489 183 R N 2.010 122.427 120.500 -0.138 0.000 2.105 183 R HA 0.132 4.496 4.340 0.041 0.000 0.239 183 R C 1.317 177.719 176.300 0.171 0.000 1.135 183 R CA 1.570 57.712 56.100 0.069 0.000 0.967 183 R CB -0.837 29.448 30.300 -0.025 0.000 0.861 183 R HN 0.552 nan 8.270 nan 0.000 0.442 184 L N 0.277 121.559 121.223 0.098 0.000 2.741 184 L HA 0.289 4.654 4.340 0.041 0.000 0.237 184 L C -0.100 176.892 176.870 0.205 0.000 1.178 184 L CA -0.611 54.316 54.840 0.146 0.000 0.973 184 L CB -0.107 42.019 42.059 0.111 0.000 1.255 184 L HN 0.039 nan 8.230 nan 0.000 0.498 185 F N -0.633 119.274 119.950 -0.071 0.000 2.459 185 F HA 0.099 4.643 4.527 0.028 0.000 0.346 185 F C 0.632 176.249 175.800 -0.306 0.000 1.128 185 F CA -0.920 56.911 58.000 -0.282 0.000 1.268 185 F CB 0.516 39.130 39.000 -0.643 0.000 1.161 185 F HN -0.093 nan 8.300 nan 0.000 0.583 186 Y N 2.559 122.736 120.300 -0.205 0.000 2.497 186 Y HA 0.097 4.668 4.550 0.034 0.000 0.334 186 Y C 0.706 176.344 175.900 -0.437 0.000 1.199 186 Y CA 0.189 58.108 58.100 -0.301 0.000 1.425 186 Y CB 0.270 38.554 38.460 -0.293 0.000 1.291 186 Y HN 0.394 nan 8.280 nan 0.000 0.562 187 H N 0.008 118.832 119.070 -0.410 0.000 2.981 187 H HA 0.833 5.412 4.556 0.038 0.000 0.327 187 H C -0.766 174.315 175.328 -0.412 0.000 1.342 187 H CA -1.119 54.607 56.048 -0.537 0.000 1.123 187 H CB 1.518 30.938 29.762 -0.570 0.000 1.851 187 H HN 0.791 nan 8.280 nan 0.000 0.531 188 G N -0.036 108.609 108.800 -0.259 0.000 2.495 188 G HA2 0.430 4.415 3.960 0.041 0.000 0.294 188 G HA3 0.430 4.415 3.960 0.041 0.000 0.294 188 G C -1.995 172.964 174.900 0.099 0.000 1.397 188 G CA -0.722 44.365 45.100 -0.021 0.000 0.790 188 G HN 0.443 nan 8.290 nan 0.000 0.486 189 I N 0.983 121.658 120.570 0.176 0.000 2.499 189 I HA 0.330 4.524 4.170 0.041 0.000 0.288 189 I C 0.083 176.268 176.117 0.113 0.000 1.048 189 I CA -0.527 60.873 61.300 0.168 0.000 1.062 189 I CB 1.578 39.691 38.000 0.189 0.000 1.238 189 I HN 0.568 nan 8.210 nan 0.000 0.426 190 Q N 6.019 125.856 119.800 0.062 0.000 2.354 190 Q HA 0.298 4.662 4.340 0.041 0.000 0.244 190 Q C -2.201 173.832 176.000 0.056 0.000 0.969 190 Q CA -1.577 54.254 55.803 0.046 0.000 0.885 190 Q CB 0.314 29.065 28.738 0.022 0.000 1.241 190 Q HN 0.281 nan 8.270 nan 0.000 0.461 191 P HA -0.133 nan 4.420 nan 0.000 0.260 191 P C -0.827 176.502 177.300 0.049 0.000 1.172 191 P CA 0.179 63.318 63.100 0.065 0.000 0.760 191 P CB 0.217 31.943 31.700 0.043 0.000 0.773 192 L N 4.968 126.231 121.223 0.067 0.000 2.462 192 L HA 0.043 4.408 4.340 0.041 0.000 0.272 192 L C 0.531 177.416 176.870 0.025 0.000 1.166 192 L CA 0.563 55.422 54.840 0.031 0.000 0.880 192 L CB -0.138 41.954 42.059 0.055 0.000 1.142 192 L HN 0.250 nan 8.230 nan 0.000 0.473 193 K N 4.628 125.036 120.400 0.013 0.000 2.270 193 K HA 0.478 4.822 4.320 0.041 0.000 0.276 193 K C 0.037 176.649 176.600 0.021 0.000 1.023 193 K CA -0.343 55.955 56.287 0.018 0.000 0.955 193 K CB 0.710 33.221 32.500 0.018 0.000 0.975 193 K HN 0.789 nan 8.250 nan 0.000 0.471 194 A N 1.832 124.667 122.820 0.026 0.000 2.466 194 A HA 0.528 4.872 4.320 0.041 0.000 0.238 194 A C 0.532 178.143 177.584 0.045 0.000 1.074 194 A CA 0.690 52.746 52.037 0.032 0.000 0.774 194 A CB 0.234 19.253 19.000 0.033 0.000 1.015 194 A HN 0.839 nan 8.150 nan 0.000 0.498 195 G N -0.924 107.913 108.800 0.062 0.000 2.340 195 G HA2 0.481 4.466 3.960 0.041 0.000 0.299 195 G HA3 0.481 4.466 3.960 0.041 0.000 0.299 195 G C -1.547 173.448 174.900 0.158 0.000 1.291 195 G CA -0.429 44.732 45.100 0.101 0.000 0.841 195 G HN 1.266 nan 8.290 nan 0.000 0.500 196 F N 0.973 120.938 119.950 0.025 0.000 2.520 196 F HA 0.767 5.319 4.527 0.041 0.000 0.322 196 F C -0.663 175.167 175.800 0.050 0.000 1.103 196 F CA -0.745 57.270 58.000 0.025 0.000 0.926 196 F CB 2.072 41.073 39.000 0.001 0.000 1.154 196 F HN 0.603 nan 8.300 nan 0.000 0.453 197 H N 7.263 125.804 119.070 -0.881 0.000 2.667 197 H HA 0.348 4.929 4.556 0.041 0.000 0.353 197 H C -2.268 172.426 175.328 -1.056 0.000 1.072 197 H CA -2.077 53.545 56.048 -0.710 0.000 1.214 197 H CB 2.976 32.507 29.762 -0.385 0.000 1.600 197 H HN 0.379 nan 8.280 nan 0.000 0.527 198 P HA -0.071 nan 4.420 nan 0.000 0.222 198 P C 1.289 178.472 177.300 -0.195 0.000 1.147 198 P CA 0.732 63.588 63.100 -0.407 0.000 0.790 198 P CB 0.759 32.356 31.700 -0.172 0.000 0.780 199 L N -0.830 120.370 121.223 -0.038 0.000 2.357 199 L HA 0.066 4.431 4.340 0.041 0.000 0.211 199 L C 2.133 179.031 176.870 0.047 0.000 1.075 199 L CA 1.759 56.625 54.840 0.042 0.000 0.830 199 L CB -0.810 41.282 42.059 0.056 0.000 0.996 199 L HN 0.079 nan 8.230 nan 0.000 0.467 200 T N -4.350 110.216 114.554 0.021 0.000 3.044 200 T HA 0.218 4.593 4.350 0.041 0.000 0.260 200 T C 1.348 175.993 174.700 -0.091 0.000 1.019 200 T CA -0.260 61.841 62.100 0.001 0.000 0.921 200 T CB 0.753 69.582 68.868 -0.065 0.000 1.053 200 T HN 0.003 nan 8.240 nan 0.000 0.533 201 I N 2.135 122.576 120.570 -0.215 0.000 4.773 201 I HA -0.326 3.868 4.170 0.041 0.000 0.042 201 I C 0.622 176.610 176.117 -0.215 0.000 0.630 201 I CA 2.520 63.653 61.300 -0.278 0.000 0.606 201 I CB -1.989 35.979 38.000 -0.052 0.000 0.584 201 I HN 0.669 nan 8.210 nan 0.000 0.154 202 D N 0.692 121.026 120.400 -0.111 0.000 2.594 202 D HA 0.358 5.022 4.640 0.041 0.000 0.256 202 D C 0.183 176.423 176.300 -0.101 0.000 1.393 202 D CA 0.361 54.324 54.000 -0.061 0.000 0.797 202 D CB -0.295 40.502 40.800 -0.005 0.000 1.110 202 D HN 0.706 nan 8.370 nan 0.000 0.495 203 C N -1.066 118.127 119.300 -0.178 0.000 3.285 203 C HA 0.842 5.327 4.460 0.041 0.000 0.320 203 C C -0.616 174.198 174.990 -0.294 0.000 1.411 203 C CA -1.159 57.709 59.018 -0.250 0.000 1.429 203 C CB 1.949 29.449 27.740 -0.399 0.000 1.812 203 C HN 0.253 nan 8.230 nan 0.000 0.454 204 R N 0.505 120.847 120.500 -0.263 0.000 2.514 204 R HA 0.669 5.034 4.340 0.041 0.000 0.301 204 R C -1.841 174.317 176.300 -0.237 0.000 0.962 204 R CA -0.316 55.658 56.100 -0.211 0.000 0.882 204 R CB 1.095 31.299 30.300 -0.160 0.000 1.143 204 R HN 0.855 nan 8.270 nan 0.000 0.452 205 Y N 1.663 121.980 120.300 0.029 0.000 2.468 205 Y HA 0.362 4.936 4.550 0.040 0.000 0.342 205 Y C 0.259 176.195 175.900 0.059 0.000 1.021 205 Y CA -0.783 57.362 58.100 0.076 0.000 1.079 205 Y CB 2.074 40.566 38.460 0.054 0.000 1.226 205 Y HN 0.528 nan 8.280 nan 0.000 0.460 206 N N 2.809 121.676 118.700 0.280 0.000 2.249 206 N HA 0.439 5.203 4.740 0.041 0.000 0.296 206 N C -2.086 173.449 175.510 0.042 0.000 1.051 206 N CA -0.421 52.709 53.050 0.132 0.000 0.815 206 N CB 1.422 40.011 38.487 0.170 0.000 1.487 206 N HN 0.685 nan 8.380 nan 0.000 0.475 207 L N 2.255 123.421 121.223 -0.095 0.000 2.287 207 L HA 0.417 4.781 4.340 0.041 0.000 0.287 207 L C -0.074 176.610 176.870 -0.309 0.000 1.022 207 L CA -0.546 54.110 54.840 -0.306 0.000 0.814 207 L CB 1.775 43.522 42.059 -0.520 0.000 1.217 207 L HN 0.410 nan 8.230 nan 0.000 0.420 208 T N 3.117 117.459 114.554 -0.353 0.000 2.791 208 T HA 0.517 4.892 4.350 0.041 0.000 0.288 208 T C -0.491 174.001 174.700 -0.347 0.000 0.999 208 T CA -0.274 61.679 62.100 -0.245 0.000 0.952 208 T CB 0.365 69.171 68.868 -0.103 0.000 0.938 208 T HN 0.093 nan 8.240 nan 0.000 0.444 209 F N 3.110 123.021 119.950 -0.065 0.000 2.408 209 F HA 0.627 5.178 4.527 0.039 0.000 0.344 209 F C 1.097 176.946 175.800 0.082 0.000 1.112 209 F CA -0.799 57.208 58.000 0.012 0.000 1.096 209 F CB 1.123 40.156 39.000 0.054 0.000 1.129 209 F HN 0.225 nan 8.300 nan 0.000 0.486 210 R N 1.015 121.656 120.500 0.236 0.000 2.836 210 R HA 0.316 4.680 4.340 0.041 0.000 0.269 210 R C -1.260 175.118 176.300 0.131 0.000 1.010 210 R CA -1.189 55.029 56.100 0.198 0.000 0.930 210 R CB 2.166 32.474 30.300 0.014 0.000 1.218 210 R HN 0.553 nan 8.270 nan 0.000 0.473 211 Q N 1.171 121.066 119.800 0.158 0.000 2.390 211 Q HA 0.338 4.702 4.340 0.041 0.000 0.249 211 Q C -0.463 175.485 176.000 -0.086 0.000 0.996 211 Q CA -0.081 55.734 55.803 0.021 0.000 0.899 211 Q CB 1.511 30.301 28.738 0.086 0.000 1.216 211 Q HN 0.847 nan 8.270 nan 0.000 0.465 212 A N 3.318 126.020 122.820 -0.197 0.000 2.169 212 A HA 0.364 4.708 4.320 0.041 0.000 0.210 212 A C 0.702 178.153 177.584 -0.221 0.000 1.168 212 A CA 0.695 52.482 52.037 -0.416 0.000 0.813 212 A CB 0.456 18.897 19.000 -0.932 0.000 0.861 212 A HN 0.729 nan 8.150 nan 0.000 0.481 213 G N -0.793 107.946 108.800 -0.102 0.000 3.107 213 G HA2 0.496 4.481 3.960 0.041 0.000 0.232 213 G HA3 0.496 4.481 3.960 0.041 0.000 0.232 213 G C -0.360 174.528 174.900 -0.020 0.000 1.339 213 G CA -0.584 44.493 45.100 -0.039 0.000 1.033 213 G HN 0.056 nan 8.290 nan 0.000 0.567 214 K N 0.000 120.395 120.400 -0.008 0.000 2.780 214 K HA 0.000 4.344 4.320 0.041 0.000 0.191 214 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 214 K CB 0.000 32.500 32.500 0.000 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543