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 3q0y_1_A DATA FIRST_RESID 15 DATA SEQUENCE GFDLSTATTL FWRPVPVHVK QQDREDVLEE LTFRILTGVA KQNHNLRILR DATA SEQUENCE IHISSDSDLF FLHTLEVSEE DFQSLKNDQG ILVDFASFPG KIISLLEKCI DATA SEQUENCE LAQPGDSPRF QAVLTIRGGE SVFKIVEIND FKQLPHITLA FRPGN 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 15 G C 0.000 174.935 174.900 0.058 0.000 0.946 15 G CA 0.000 45.122 45.100 0.037 0.000 0.502 16 F N 2.781 122.696 119.950 -0.059 0.000 2.404 16 F HA 0.562 5.085 4.527 -0.007 0.000 0.345 16 F C 0.042 175.799 175.800 -0.070 0.000 1.110 16 F CA -0.945 57.015 58.000 -0.068 0.000 1.130 16 F CB 1.835 40.800 39.000 -0.058 0.000 1.129 16 F HN 0.336 nan 8.300 nan 0.000 0.500 17 D N 6.501 126.463 120.400 -0.729 0.000 2.483 17 D HA 0.121 4.756 4.640 -0.007 0.000 0.220 17 D C 1.109 177.088 176.300 -0.536 0.000 1.173 17 D CA 0.244 53.949 54.000 -0.492 0.000 0.964 17 D CB 0.139 40.714 40.800 -0.375 0.000 1.046 17 D HN 0.681 nan 8.370 nan 0.000 0.517 18 L N 1.958 123.046 121.223 -0.225 0.000 2.131 18 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 18 L C 2.395 179.218 176.870 -0.080 0.000 1.092 18 L CA 1.237 56.041 54.840 -0.061 0.000 0.759 18 L CB -0.461 41.612 42.059 0.023 0.000 0.903 18 L HN 0.379 nan 8.230 nan 0.000 0.435 19 S N -1.668 113.983 115.700 -0.081 0.000 2.474 19 S HA -0.126 4.340 4.470 -0.007 0.000 0.235 19 S C 1.565 176.136 174.600 -0.049 0.000 0.997 19 S CA 1.194 59.365 58.200 -0.049 0.000 0.949 19 S CB -0.518 62.662 63.200 -0.032 0.000 0.766 19 S HN 0.570 nan 8.310 nan 0.000 0.517 20 T N -1.913 112.594 114.554 -0.079 0.000 3.231 20 T HA 0.685 5.030 4.350 -0.007 0.000 0.292 20 T C 0.203 174.863 174.700 -0.068 0.000 1.001 20 T CA 0.004 62.070 62.100 -0.056 0.000 0.920 20 T CB 0.239 69.091 68.868 -0.026 0.000 1.140 20 T HN 0.479 nan 8.240 nan 0.000 0.525 21 A N 1.250 124.022 122.820 -0.079 0.000 2.340 21 A HA 0.637 4.953 4.320 -0.007 0.000 0.268 21 A C 0.310 177.914 177.584 0.034 0.000 1.100 21 A CA -0.396 51.637 52.037 -0.006 0.000 0.803 21 A CB 0.340 19.409 19.000 0.115 0.000 1.043 21 A HN 0.379 nan 8.150 nan 0.000 0.488 22 T N 2.254 116.843 114.554 0.058 0.000 2.744 22 T HA 0.389 4.735 4.350 -0.007 0.000 0.291 22 T C 0.100 174.828 174.700 0.046 0.000 0.957 22 T CA 0.139 62.265 62.100 0.043 0.000 1.002 22 T CB 0.628 69.520 68.868 0.039 0.000 0.919 22 T HN 0.586 nan 8.240 nan 0.000 0.468 23 T N 4.787 119.357 114.554 0.026 0.000 2.729 23 T HA 0.253 4.598 4.350 -0.007 0.000 0.296 23 T C 1.440 176.179 174.700 0.065 0.000 0.928 23 T CA -0.364 61.746 62.100 0.017 0.000 1.045 23 T CB 0.297 69.146 68.868 -0.032 0.000 0.902 23 T HN 0.431 nan 8.240 nan 0.000 0.500 24 L N 2.680 123.954 121.223 0.085 0.000 2.307 24 L HA 0.402 4.738 4.340 -0.007 0.000 0.211 24 L C 0.199 177.199 176.870 0.216 0.000 1.099 24 L CA 0.499 55.406 54.840 0.113 0.000 0.816 24 L CB 0.204 42.306 42.059 0.072 0.000 0.952 24 L HN 0.522 nan 8.230 nan 0.000 0.455 25 F N -0.680 119.309 119.950 0.065 0.000 2.622 25 F HA 0.406 4.929 4.527 -0.007 0.000 0.318 25 F C -2.081 173.863 175.800 0.240 0.000 1.135 25 F CA -0.898 57.171 58.000 0.115 0.000 1.015 25 F CB 1.743 40.781 39.000 0.063 0.000 1.275 25 F HN -0.186 nan 8.300 nan 0.000 0.457 26 W N 8.887 130.007 121.300 -0.300 0.000 2.527 26 W HA 0.541 5.196 4.660 -0.008 0.000 0.293 26 W C -1.615 174.726 176.519 -0.297 0.000 1.036 26 W CA -0.963 56.302 57.345 -0.132 0.000 1.233 26 W CB 0.982 30.422 29.460 -0.034 0.000 1.116 26 W HN 0.783 nan 8.180 nan 0.000 0.335 27 R N 3.031 123.450 120.500 -0.135 0.000 2.741 27 R HA 0.702 5.038 4.340 -0.007 0.000 0.274 27 R C -3.028 173.317 176.300 0.076 0.000 1.029 27 R CA -1.984 53.993 56.100 -0.204 0.000 0.880 27 R CB 1.525 31.580 30.300 -0.408 0.000 1.264 27 R HN -0.089 nan 8.270 nan 0.000 0.465 28 P HA 0.302 nan 4.420 nan 0.000 0.276 28 P C -1.049 176.357 177.300 0.177 0.000 1.244 28 P CA -0.596 62.582 63.100 0.129 0.000 0.801 28 P CB 0.917 32.640 31.700 0.037 0.000 1.006 29 V N 2.889 122.935 119.914 0.221 0.000 2.733 29 V HA 0.341 4.456 4.120 -0.007 0.000 0.306 29 V C -2.473 173.705 176.094 0.141 0.000 1.084 29 V CA -2.000 60.383 62.300 0.137 0.000 0.905 29 V CB 2.327 34.127 31.823 -0.039 0.000 1.010 29 V HN 0.517 nan 8.190 nan 0.000 0.424 30 P HA 0.227 nan 4.420 nan 0.000 0.271 30 P C -0.881 176.483 177.300 0.107 0.000 1.226 30 P CA 0.181 63.317 63.100 0.060 0.000 0.765 30 P CB 1.236 32.957 31.700 0.035 0.000 0.835 31 V N 4.904 124.874 119.914 0.093 0.000 2.656 31 V HA 0.226 4.342 4.120 -0.007 0.000 0.307 31 V C -0.133 175.983 176.094 0.036 0.000 1.051 31 V CA -0.722 61.684 62.300 0.176 0.000 0.893 31 V CB 1.481 33.483 31.823 0.298 0.000 0.999 31 V HN 0.487 nan 8.190 nan 0.000 0.426 32 H N 2.351 121.464 119.070 0.072 0.000 2.846 32 H HA 0.436 4.988 4.556 -0.007 0.000 0.278 32 H C -0.229 175.127 175.328 0.045 0.000 1.117 32 H CA -0.142 55.929 56.048 0.038 0.000 1.406 32 H CB 0.967 30.738 29.762 0.014 0.000 1.445 32 H HN 0.385 nan 8.280 nan 0.000 0.469 33 V N 5.122 125.091 119.914 0.092 0.000 2.406 33 V HA 0.218 4.333 4.120 -0.007 0.000 0.272 33 V C 0.195 176.335 176.094 0.077 0.000 1.043 33 V CA -0.592 61.760 62.300 0.086 0.000 0.915 33 V CB 0.717 32.569 31.823 0.049 0.000 0.988 33 V HN 0.697 nan 8.190 nan 0.000 0.466 34 K N 4.770 125.216 120.400 0.077 0.000 2.292 34 K HA 0.712 5.028 4.320 -0.007 0.000 0.257 34 K C -0.873 175.761 176.600 0.057 0.000 0.940 34 K CA -0.669 55.654 56.287 0.060 0.000 0.811 34 K CB 2.156 34.685 32.500 0.048 0.000 1.120 34 K HN 0.671 nan 8.250 nan 0.000 0.428 35 Q N 1.207 121.037 119.800 0.051 0.000 2.379 35 Q HA 0.071 4.407 4.340 -0.007 0.000 0.278 35 Q C 0.162 176.185 176.000 0.038 0.000 1.068 35 Q CA -0.607 55.226 55.803 0.051 0.000 0.816 35 Q CB 2.457 31.233 28.738 0.064 0.000 1.387 35 Q HN 0.641 nan 8.270 nan 0.000 0.413 36 Q N -0.149 119.672 119.800 0.035 0.000 2.297 36 Q HA -0.067 4.268 4.340 -0.007 0.000 0.204 36 Q C -0.179 175.836 176.000 0.024 0.000 0.962 36 Q CA 1.217 57.036 55.803 0.026 0.000 0.879 36 Q CB 0.245 28.997 28.738 0.024 0.000 0.947 36 Q HN 0.459 nan 8.270 nan 0.000 0.462 37 D N 1.223 121.640 120.400 0.028 0.000 2.463 37 D HA 0.160 4.796 4.640 -0.007 0.000 0.224 37 D C -0.182 176.132 176.300 0.024 0.000 1.174 37 D CA 0.051 54.065 54.000 0.025 0.000 0.829 37 D CB 0.443 41.259 40.800 0.026 0.000 0.993 37 D HN 0.391 nan 8.370 nan 0.000 0.497 38 R N -0.991 119.524 120.500 0.026 0.000 2.692 38 R HA 0.389 4.725 4.340 -0.007 0.000 0.269 38 R C -0.837 175.476 176.300 0.022 0.000 1.030 38 R CA -0.783 55.331 56.100 0.024 0.000 0.882 38 R CB 1.474 31.791 30.300 0.028 0.000 1.250 38 R HN -0.270 nan 8.270 nan 0.000 0.465 39 E N 1.296 121.507 120.200 0.018 0.000 2.415 39 E HA -0.003 4.343 4.350 -0.007 0.000 0.262 39 E C -0.608 176.005 176.600 0.022 0.000 1.038 39 E CA 0.001 56.412 56.400 0.018 0.000 0.921 39 E CB 0.466 30.174 29.700 0.013 0.000 0.950 39 E HN 0.339 nan 8.360 nan 0.000 0.438 40 D N 0.835 121.253 120.400 0.030 0.000 2.419 40 D HA 0.064 4.699 4.640 -0.007 0.000 0.236 40 D C -0.767 175.544 176.300 0.018 0.000 1.165 40 D CA 0.319 54.343 54.000 0.041 0.000 0.882 40 D CB 0.749 41.593 40.800 0.073 0.000 1.201 40 D HN -0.048 nan 8.370 nan 0.000 0.443 41 V N 2.556 122.471 119.914 0.002 0.000 2.531 41 V HA 0.186 4.301 4.120 -0.007 0.000 0.301 41 V C -0.603 175.436 176.094 -0.092 0.000 1.034 41 V CA -0.940 61.335 62.300 -0.042 0.000 0.865 41 V CB 1.889 33.680 31.823 -0.053 0.000 0.995 41 V HN 0.305 nan 8.190 nan 0.000 0.424 42 L N 5.354 126.488 121.223 -0.147 0.000 2.260 42 L HA 0.631 4.967 4.340 -0.007 0.000 0.289 42 L C -0.184 176.586 176.870 -0.166 0.000 1.057 42 L CA 0.572 55.251 54.840 -0.268 0.000 0.811 42 L CB 0.671 42.523 42.059 -0.344 0.000 1.184 42 L HN 0.853 nan 8.230 nan 0.000 0.429 43 E N 3.352 123.469 120.200 -0.138 0.000 2.331 43 E HA 0.276 4.622 4.350 -0.007 0.000 0.275 43 E C -1.200 175.373 176.600 -0.044 0.000 0.895 43 E CA -0.719 55.623 56.400 -0.097 0.000 0.753 43 E CB 1.353 30.974 29.700 -0.132 0.000 1.216 43 E HN 0.517 nan 8.360 nan 0.000 0.434 44 E N 4.018 124.201 120.200 -0.028 0.000 2.081 44 E HA 0.120 4.465 4.350 -0.007 0.000 0.270 44 E C -0.318 176.306 176.600 0.041 0.000 1.180 44 E CA 0.224 56.636 56.400 0.021 0.000 0.926 44 E CB 0.249 29.953 29.700 0.006 0.000 1.035 44 E HN 0.398 nan 8.360 nan 0.000 0.418 45 L N 2.153 123.450 121.223 0.123 0.000 2.343 45 L HA 0.280 4.616 4.340 -0.007 0.000 0.275 45 L C 0.692 177.699 176.870 0.230 0.000 1.056 45 L CA -0.599 54.315 54.840 0.125 0.000 0.804 45 L CB 1.343 43.473 42.059 0.118 0.000 1.203 45 L HN 0.219 nan 8.230 nan 0.000 0.440 46 T N 2.266 116.899 114.554 0.132 0.000 2.780 46 T HA 0.429 4.775 4.350 -0.007 0.000 0.294 46 T C -0.598 174.220 174.700 0.197 0.000 0.949 46 T CA 0.000 62.232 62.100 0.220 0.000 1.074 46 T CB 0.134 69.103 68.868 0.169 0.000 0.910 46 T HN 0.091 nan 8.240 nan 0.000 0.501 47 F N 2.553 122.670 119.950 0.278 0.000 2.444 47 F HA 0.517 5.040 4.527 -0.007 0.000 0.342 47 F C 0.650 176.731 175.800 0.469 0.000 1.121 47 F CA -1.016 57.152 58.000 0.279 0.000 0.997 47 F CB 1.459 40.597 39.000 0.229 0.000 1.130 47 F HN 0.267 nan 8.300 nan 0.000 0.454 48 R N 4.756 125.494 120.500 0.396 0.000 2.393 48 R HA 0.665 5.000 4.340 -0.007 0.000 0.315 48 R C -1.466 174.917 176.300 0.138 0.000 0.952 48 R CA -0.459 55.763 56.100 0.204 0.000 0.842 48 R CB 0.940 31.071 30.300 -0.281 0.000 1.163 48 R HN 0.705 nan 8.270 nan 0.000 0.450 49 I N 7.340 128.015 120.570 0.174 0.000 2.362 49 I HA 0.328 4.494 4.170 -0.007 0.000 0.289 49 I C -0.419 175.698 176.117 -0.000 0.000 0.994 49 I CA -0.814 60.519 61.300 0.055 0.000 1.158 49 I CB 1.334 39.354 38.000 0.033 0.000 1.315 49 I HN 0.423 nan 8.210 nan 0.000 0.451 50 L N 3.558 124.739 121.223 -0.070 0.000 2.388 50 L HA 0.808 5.143 4.340 -0.007 0.000 0.264 50 L C -0.344 176.539 176.870 0.022 0.000 0.998 50 L CA -0.669 54.161 54.840 -0.016 0.000 0.817 50 L CB 2.049 44.120 42.059 0.019 0.000 1.338 50 L HN 0.498 nan 8.230 nan 0.000 0.414 51 T N -1.275 113.347 114.554 0.114 0.000 2.855 51 T HA 0.911 5.257 4.350 -0.007 0.000 0.281 51 T C 0.051 174.927 174.700 0.293 0.000 1.007 51 T CA -0.056 62.141 62.100 0.161 0.000 1.009 51 T CB 2.067 70.965 68.868 0.050 0.000 0.983 51 T HN 1.141 nan 8.240 nan 0.000 0.455 52 G N 0.694 109.712 108.800 0.363 0.000 2.588 52 G HA2 0.668 4.624 3.960 -0.007 0.000 0.281 52 G HA3 0.668 4.624 3.960 -0.007 0.000 0.281 52 G C -1.016 173.898 174.900 0.024 0.000 1.223 52 G CA -0.137 45.010 45.100 0.078 0.000 0.871 52 G HN 1.662 nan 8.290 nan 0.000 0.492 53 V N -2.789 116.979 119.914 -0.243 0.000 3.130 53 V HA 0.932 5.048 4.120 -0.007 0.000 0.310 53 V C 0.343 176.222 176.094 -0.359 0.000 1.158 53 V CA -0.556 61.628 62.300 -0.194 0.000 1.029 53 V CB 1.192 32.918 31.823 -0.162 0.000 1.057 53 V HN 2.116 nan 8.190 nan 0.000 0.436 54 A N 1.335 123.998 122.820 -0.262 0.000 2.425 54 A HA 0.407 4.723 4.320 -0.007 0.000 0.249 54 A C 1.092 178.388 177.584 -0.480 0.000 1.084 54 A CA 0.082 51.968 52.037 -0.252 0.000 0.781 54 A CB 0.084 19.007 19.000 -0.128 0.000 1.019 54 A HN 1.012 nan 8.150 nan 0.000 0.490 55 K N 0.987 121.188 120.400 -0.333 0.000 2.209 55 K HA -0.143 4.172 4.320 -0.007 0.000 0.204 55 K C 1.024 177.537 176.600 -0.146 0.000 1.048 55 K CA 1.290 57.416 56.287 -0.268 0.000 0.940 55 K CB -0.009 32.434 32.500 -0.095 0.000 0.729 55 K HN 0.720 nan 8.250 nan 0.000 0.451 56 Q N 0.538 120.268 119.800 -0.115 0.000 2.425 56 Q HA 0.054 4.390 4.340 -0.007 0.000 0.204 56 Q C -0.038 175.945 176.000 -0.027 0.000 0.933 56 Q CA 0.487 56.268 55.803 -0.037 0.000 0.939 56 Q CB 0.082 28.804 28.738 -0.027 0.000 1.044 56 Q HN 0.187 nan 8.270 nan 0.000 0.513 57 N N -0.292 118.344 118.700 -0.107 0.000 2.752 57 N HA 0.060 4.795 4.740 -0.007 0.000 0.268 57 N C -1.165 174.261 175.510 -0.140 0.000 1.190 57 N CA -0.066 52.952 53.050 -0.053 0.000 0.897 57 N CB 0.360 38.823 38.487 -0.040 0.000 1.515 57 N HN -0.114 nan 8.380 nan 0.000 0.567 58 H N 1.115 120.164 119.070 -0.034 0.000 2.536 58 H HA 0.364 4.916 4.556 -0.007 0.000 0.276 58 H C 0.381 175.693 175.328 -0.027 0.000 1.019 58 H CA 0.204 56.227 56.048 -0.041 0.000 1.159 58 H CB 0.364 30.099 29.762 -0.045 0.000 1.373 58 H HN 0.452 nan 8.280 nan 0.000 0.584 59 N N 0.286 119.013 118.700 0.045 0.000 2.187 59 N HA 0.037 4.773 4.740 -0.007 0.000 0.212 59 N C -0.451 175.055 175.510 -0.007 0.000 1.152 59 N CA -0.018 53.045 53.050 0.022 0.000 0.872 59 N CB 1.278 39.778 38.487 0.020 0.000 1.025 59 N HN 0.154 nan 8.380 nan 0.000 0.514 60 L N 2.460 123.667 121.223 -0.028 0.000 2.272 60 L HA 0.305 4.640 4.340 -0.007 0.000 0.284 60 L C 0.075 176.934 176.870 -0.018 0.000 1.045 60 L CA -0.474 54.343 54.840 -0.039 0.000 0.842 60 L CB 0.306 42.338 42.059 -0.045 0.000 1.224 60 L HN -0.150 nan 8.230 nan 0.000 0.430 61 R N 5.521 126.019 120.500 -0.003 0.000 2.490 61 R HA 0.542 4.878 4.340 -0.007 0.000 0.280 61 R C -0.866 175.542 176.300 0.181 0.000 1.077 61 R CA -0.160 56.003 56.100 0.106 0.000 1.065 61 R CB 0.865 31.273 30.300 0.180 0.000 1.003 61 R HN 0.604 nan 8.270 nan 0.000 0.470 62 I N 3.129 123.905 120.570 0.342 0.000 2.619 62 I HA 0.208 4.374 4.170 -0.007 0.000 0.292 62 I C -1.054 175.316 176.117 0.422 0.000 1.100 62 I CA -1.139 60.410 61.300 0.415 0.000 1.043 62 I CB 2.170 40.418 38.000 0.413 0.000 1.239 62 I HN 0.320 nan 8.210 nan 0.000 0.420 63 L N 6.755 128.174 121.223 0.327 0.000 2.282 63 L HA 0.552 4.888 4.340 -0.007 0.000 0.288 63 L C -0.297 176.499 176.870 -0.125 0.000 1.033 63 L CA 0.065 54.923 54.840 0.030 0.000 0.807 63 L CB 0.946 42.947 42.059 -0.097 0.000 1.209 63 L HN 0.631 nan 8.230 nan 0.000 0.423 64 R N 5.824 126.124 120.500 -0.333 0.000 2.562 64 R HA 0.696 5.032 4.340 -0.007 0.000 0.298 64 R C -1.609 174.534 176.300 -0.260 0.000 0.961 64 R CA -0.616 55.205 56.100 -0.464 0.000 0.881 64 R CB 1.116 30.781 30.300 -1.057 0.000 1.159 64 R HN 0.790 nan 8.270 nan 0.000 0.450 65 I N 3.490 123.961 120.570 -0.165 0.000 2.418 65 I HA 0.261 4.427 4.170 -0.007 0.000 0.287 65 I C -1.009 175.182 176.117 0.123 0.000 1.008 65 I CA -0.956 60.345 61.300 0.003 0.000 1.104 65 I CB 1.873 39.937 38.000 0.106 0.000 1.264 65 I HN 0.667 nan 8.210 nan 0.000 0.438 66 H N 6.724 125.787 119.070 -0.012 0.000 2.505 66 H HA 0.605 5.156 4.556 -0.007 0.000 0.338 66 H C -1.205 174.047 175.328 -0.126 0.000 1.057 66 H CA -0.352 55.676 56.048 -0.034 0.000 1.202 66 H CB 1.318 31.022 29.762 -0.096 0.000 1.466 66 H HN 0.435 nan 8.280 nan 0.000 0.499 67 I N 4.807 124.997 120.570 -0.634 0.000 2.354 67 I HA 0.332 4.497 4.170 -0.007 0.000 0.292 67 I C -0.152 175.618 176.117 -0.578 0.000 0.989 67 I CA -0.340 60.509 61.300 -0.751 0.000 1.188 67 I CB 1.282 38.766 38.000 -0.860 0.000 1.342 67 I HN 0.684 nan 8.210 nan 0.000 0.457 68 S N 3.546 119.078 115.700 -0.280 0.000 2.732 68 S HA 0.721 5.187 4.470 -0.007 0.000 0.293 68 S C -0.700 173.963 174.600 0.105 0.000 1.159 68 S CA -0.796 57.383 58.200 -0.035 0.000 0.847 68 S CB 2.054 65.275 63.200 0.035 0.000 1.169 68 S HN 0.520 nan 8.310 nan 0.000 0.501 69 S N -0.664 115.117 115.700 0.135 0.000 2.538 69 S HA 0.457 4.922 4.470 -0.007 0.000 0.288 69 S C -0.649 173.969 174.600 0.030 0.000 1.108 69 S CA -0.573 57.654 58.200 0.045 0.000 0.971 69 S CB 1.387 64.557 63.200 -0.051 0.000 1.041 69 S HN 0.600 nan 8.310 nan 0.000 0.483 70 D N 2.236 122.638 120.400 0.002 0.000 2.312 70 D HA 0.024 4.660 4.640 -0.007 0.000 0.211 70 D C 1.735 178.032 176.300 -0.006 0.000 0.964 70 D CA 1.144 55.142 54.000 -0.004 0.000 0.877 70 D CB 0.217 41.003 40.800 -0.023 0.000 0.924 70 D HN 0.469 nan 8.370 nan 0.000 0.515 71 S N -0.780 114.911 115.700 -0.016 0.000 2.441 71 S HA -0.054 4.412 4.470 -0.007 0.000 0.224 71 S C 0.402 175.012 174.600 0.017 0.000 1.043 71 S CA 0.046 58.238 58.200 -0.013 0.000 0.948 71 S CB 0.376 63.550 63.200 -0.043 0.000 0.810 71 S HN -0.023 nan 8.310 nan 0.000 0.504 72 D N 0.931 121.351 120.400 0.033 0.000 2.440 72 D HA 0.307 4.942 4.640 -0.007 0.000 0.252 72 D C 0.276 176.652 176.300 0.126 0.000 1.180 72 D CA -0.472 53.589 54.000 0.102 0.000 0.894 72 D CB 1.196 42.070 40.800 0.123 0.000 1.111 72 D HN 0.099 nan 8.370 nan 0.000 0.544 73 L N 2.904 124.183 121.223 0.094 0.000 2.456 73 L HA 0.074 4.410 4.340 -0.007 0.000 0.224 73 L C 1.254 177.954 176.870 -0.284 0.000 1.148 73 L CA 1.090 55.884 54.840 -0.076 0.000 0.825 73 L CB -0.600 41.380 42.059 -0.131 0.000 0.937 73 L HN 0.444 nan 8.230 nan 0.000 0.450 74 F N -3.049 116.955 119.950 0.090 0.000 2.661 74 F HA 0.182 4.704 4.527 -0.007 0.000 0.306 74 F C 0.722 176.554 175.800 0.054 0.000 1.094 74 F CA -0.715 57.320 58.000 0.059 0.000 1.254 74 F CB 0.004 39.027 39.000 0.037 0.000 1.040 74 F HN -0.185 nan 8.300 nan 0.000 0.562 75 F N 3.353 123.340 119.950 0.061 0.000 2.468 75 F HA 0.475 4.998 4.527 -0.008 0.000 0.356 75 F C -0.703 175.033 175.800 -0.107 0.000 1.167 75 F CA -0.250 57.749 58.000 -0.002 0.000 1.135 75 F CB -0.115 38.907 39.000 0.037 0.000 1.197 75 F HN -0.214 nan 8.300 nan 0.000 0.569 76 L N 6.852 127.703 121.223 -0.620 0.000 2.439 76 L HA 0.427 4.763 4.340 -0.007 0.000 0.270 76 L C -1.044 175.309 176.870 -0.863 0.000 0.972 76 L CA -0.662 53.868 54.840 -0.518 0.000 0.836 76 L CB 1.894 43.845 42.059 -0.180 0.000 1.255 76 L HN 0.453 nan 8.230 nan 0.000 0.404 77 H N 1.572 120.407 119.070 -0.393 0.000 2.759 77 H HA 0.513 5.065 4.556 -0.007 0.000 0.354 77 H C -1.121 174.242 175.328 0.058 0.000 1.074 77 H CA -0.551 55.389 56.048 -0.180 0.000 1.226 77 H CB 2.599 32.181 29.762 -0.299 0.000 1.648 77 H HN 0.420 nan 8.280 nan 0.000 0.529 78 T N 3.334 118.077 114.554 0.314 0.000 2.876 78 T HA 0.365 4.711 4.350 -0.007 0.000 0.289 78 T C -0.745 173.891 174.700 -0.106 0.000 1.014 78 T CA -0.696 61.528 62.100 0.206 0.000 0.986 78 T CB 1.843 70.796 68.868 0.141 0.000 1.021 78 T HN 0.285 nan 8.240 nan 0.000 0.458 79 L N 2.529 123.491 121.223 -0.435 0.000 2.385 79 L HA 0.663 4.999 4.340 -0.007 0.000 0.273 79 L C -1.088 175.587 176.870 -0.326 0.000 0.990 79 L CA -0.306 54.148 54.840 -0.644 0.000 0.821 79 L CB 1.680 42.907 42.059 -1.387 0.000 1.279 79 L HN 0.641 nan 8.230 nan 0.000 0.412 80 E N 4.502 124.582 120.200 -0.200 0.000 2.218 80 E HA 0.560 4.906 4.350 -0.007 0.000 0.263 80 E C -1.469 175.123 176.600 -0.013 0.000 0.879 80 E CA -0.793 55.535 56.400 -0.119 0.000 0.762 80 E CB 2.704 32.345 29.700 -0.098 0.000 1.166 80 E HN 0.409 nan 8.360 nan 0.000 0.415 81 V N 2.882 122.844 119.914 0.080 0.000 2.407 81 V HA 0.186 4.302 4.120 -0.007 0.000 0.291 81 V C 0.301 176.556 176.094 0.268 0.000 1.018 81 V CA -0.602 61.815 62.300 0.194 0.000 0.842 81 V CB 1.417 33.439 31.823 0.332 0.000 0.996 81 V HN 0.778 nan 8.190 nan 0.000 0.426 82 S N 2.848 118.628 115.700 0.134 0.000 2.624 82 S HA 0.224 4.689 4.470 -0.007 0.000 0.263 82 S C 1.082 175.553 174.600 -0.216 0.000 1.287 82 S CA 0.101 58.312 58.200 0.018 0.000 0.990 82 S CB 1.149 64.338 63.200 -0.020 0.000 0.950 82 S HN 0.787 nan 8.310 nan 0.000 0.561 83 E N 0.545 120.387 120.200 -0.596 0.000 2.118 83 E HA -0.177 4.168 4.350 -0.007 0.000 0.195 83 E C 1.823 178.227 176.600 -0.326 0.000 0.992 83 E CA 1.593 57.418 56.400 -0.957 0.000 0.804 83 E CB -0.046 29.175 29.700 -0.798 0.000 0.741 83 E HN 0.793 nan 8.360 nan 0.000 0.458 84 E N 0.473 120.568 120.200 -0.175 0.000 2.112 84 E HA -0.159 4.187 4.350 -0.007 0.000 0.190 84 E C 1.470 178.051 176.600 -0.032 0.000 0.979 84 E CA 0.750 57.103 56.400 -0.077 0.000 0.814 84 E CB -0.227 29.435 29.700 -0.063 0.000 0.762 84 E HN 0.324 nan 8.360 nan 0.000 0.460 85 D N 0.973 121.368 120.400 -0.009 0.000 2.218 85 D HA -0.140 4.495 4.640 -0.007 0.000 0.204 85 D C 1.660 177.988 176.300 0.047 0.000 0.976 85 D CA 0.599 54.612 54.000 0.021 0.000 0.853 85 D CB -0.489 40.340 40.800 0.048 0.000 0.939 85 D HN 0.145 nan 8.370 nan 0.000 0.481 86 F N 1.620 121.531 119.950 -0.065 0.000 2.269 86 F HA -0.172 4.350 4.527 -0.007 0.000 0.301 86 F C 2.306 178.049 175.800 -0.095 0.000 1.082 86 F CA 1.004 58.966 58.000 -0.063 0.000 1.360 86 F CB -0.040 38.994 39.000 0.056 0.000 1.041 86 F HN -0.200 nan 8.300 nan 0.000 0.512 87 Q N 0.567 120.265 119.800 -0.170 0.000 2.050 87 Q HA -0.157 4.179 4.340 -0.007 0.000 0.202 87 Q C 2.269 178.109 176.000 -0.266 0.000 0.980 87 Q CA 2.510 58.168 55.803 -0.243 0.000 0.840 87 Q CB -0.632 28.046 28.738 -0.101 0.000 0.898 87 Q HN 0.407 nan 8.270 nan 0.000 0.424 88 S N 0.285 115.880 115.700 -0.175 0.000 2.368 88 S HA -0.144 4.321 4.470 -0.007 0.000 0.225 88 S C 1.700 176.193 174.600 -0.178 0.000 1.030 88 S CA 1.135 59.252 58.200 -0.139 0.000 0.999 88 S CB -0.488 62.663 63.200 -0.080 0.000 0.844 88 S HN 0.373 nan 8.310 nan 0.000 0.459 89 L N 2.206 123.292 121.223 -0.228 0.000 2.046 89 L HA 0.002 4.338 4.340 -0.007 0.000 0.208 89 L C 2.240 178.895 176.870 -0.359 0.000 1.077 89 L CA 1.830 56.529 54.840 -0.236 0.000 0.747 89 L CB -0.697 41.242 42.059 -0.200 0.000 0.896 89 L HN 0.200 nan 8.230 nan 0.000 0.432 90 K N -0.841 119.165 120.400 -0.656 0.000 2.057 90 K HA -0.197 4.119 4.320 -0.007 0.000 0.207 90 K C 1.850 178.263 176.600 -0.311 0.000 1.049 90 K CA 1.677 57.577 56.287 -0.645 0.000 0.931 90 K CB -0.057 31.877 32.500 -0.943 0.000 0.714 90 K HN 0.397 nan 8.250 nan 0.000 0.440 91 N N 1.483 120.031 118.700 -0.252 0.000 2.080 91 N HA -0.156 4.579 4.740 -0.007 0.000 0.189 91 N C 1.393 176.838 175.510 -0.109 0.000 1.036 91 N CA 1.333 54.294 53.050 -0.148 0.000 0.846 91 N CB -0.625 37.789 38.487 -0.121 0.000 1.015 91 N HN 0.277 nan 8.380 nan 0.000 0.423 92 D N 0.865 121.202 120.400 -0.106 0.000 2.172 92 D HA -0.158 4.478 4.640 -0.007 0.000 0.196 92 D C 0.777 177.043 176.300 -0.056 0.000 0.999 92 D CA 1.155 55.114 54.000 -0.069 0.000 0.856 92 D CB 0.077 40.843 40.800 -0.057 0.000 0.934 92 D HN 0.442 nan 8.370 nan 0.000 0.453 93 Q N -1.085 118.674 119.800 -0.069 0.000 2.172 93 Q HA 0.277 4.612 4.340 -0.007 0.000 0.217 93 Q C 0.681 176.661 176.000 -0.033 0.000 0.832 93 Q CA 0.055 55.836 55.803 -0.036 0.000 1.010 93 Q CB 1.496 30.231 28.738 -0.005 0.000 1.133 93 Q HN 0.206 nan 8.270 nan 0.000 0.489 94 G N 1.909 110.678 108.800 -0.052 0.000 2.249 94 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.273 94 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.273 94 G C 0.132 175.020 174.900 -0.019 0.000 1.036 94 G CA 0.046 45.125 45.100 -0.035 0.000 0.824 94 G HN 0.380 nan 8.290 nan 0.000 0.504 95 I N -0.160 120.385 120.570 -0.042 0.000 2.588 95 I HA 0.187 4.353 4.170 -0.007 0.000 0.283 95 I C 1.552 177.680 176.117 0.019 0.000 1.119 95 I CA -0.111 61.191 61.300 0.004 0.000 1.419 95 I CB 0.986 38.967 38.000 -0.032 0.000 1.394 95 I HN 0.014 nan 8.210 nan 0.000 0.562 96 L N 7.239 128.505 121.223 0.072 0.000 2.857 96 L HA 0.205 4.541 4.340 -0.007 0.000 0.249 96 L C 0.103 177.036 176.870 0.105 0.000 1.172 96 L CA -0.202 54.679 54.840 0.070 0.000 0.980 96 L CB 0.041 42.136 42.059 0.059 0.000 1.299 96 L HN 0.502 nan 8.230 nan 0.000 0.535 97 V N -4.324 115.689 119.914 0.164 0.000 3.166 97 V HA 0.625 4.740 4.120 -0.007 0.000 0.317 97 V C -0.656 175.599 176.094 0.270 0.000 1.136 97 V CA -1.017 61.394 62.300 0.186 0.000 1.035 97 V CB 1.813 33.747 31.823 0.184 0.000 1.110 97 V HN 0.149 nan 8.190 nan 0.000 0.450 98 D N -0.285 120.238 120.400 0.204 0.000 2.423 98 D HA 0.228 4.864 4.640 -0.007 0.000 0.255 98 D C 0.742 177.064 176.300 0.035 0.000 1.174 98 D CA -0.641 53.492 54.000 0.222 0.000 1.008 98 D CB 0.469 41.359 40.800 0.150 0.000 1.101 98 D HN 0.428 nan 8.370 nan 0.000 0.516 99 F N 0.651 120.409 119.950 -0.321 0.000 2.091 99 F HA -0.198 4.325 4.527 -0.007 0.000 0.299 99 F C 2.360 178.002 175.800 -0.262 0.000 1.103 99 F CA 2.363 59.959 58.000 -0.673 0.000 1.228 99 F CB -0.685 38.073 39.000 -0.404 0.000 0.984 99 F HN 0.454 nan 8.300 nan 0.000 0.477 100 A N -1.108 121.679 122.820 -0.055 0.000 1.972 100 A HA -0.151 4.164 4.320 -0.007 0.000 0.219 100 A C 2.267 179.788 177.584 -0.105 0.000 1.169 100 A CA 1.983 53.967 52.037 -0.088 0.000 0.635 100 A CB -1.013 17.997 19.000 0.017 0.000 0.810 100 A HN 0.416 nan 8.150 nan 0.000 0.446 101 S N -1.215 114.457 115.700 -0.046 0.000 2.501 101 S HA 0.053 4.519 4.470 -0.007 0.000 0.220 101 S C 1.408 176.022 174.600 0.024 0.000 0.997 101 S CA 0.340 58.539 58.200 -0.001 0.000 0.919 101 S CB -0.381 62.849 63.200 0.050 0.000 0.778 101 S HN 0.560 nan 8.310 nan 0.000 0.523 102 F N 3.903 123.718 119.950 -0.225 0.000 2.065 102 F HA -0.065 4.458 4.527 -0.008 0.000 0.298 102 F C -1.222 174.484 175.800 -0.156 0.000 1.112 102 F CA 0.951 58.833 58.000 -0.197 0.000 1.212 102 F CB -1.725 37.004 39.000 -0.452 0.000 0.975 102 F HN 0.132 nan 8.300 nan 0.000 0.476 103 P HA -0.103 nan 4.420 nan 0.000 0.215 103 P C 1.847 178.995 177.300 -0.254 0.000 1.153 103 P CA 2.334 65.197 63.100 -0.395 0.000 0.853 103 P CB -0.607 30.926 31.700 -0.278 0.000 0.788 104 G N 0.239 108.950 108.800 -0.147 0.000 2.442 104 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.219 104 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.219 104 G C 1.524 176.370 174.900 -0.089 0.000 1.141 104 G CA 0.778 45.825 45.100 -0.089 0.000 0.763 104 G HN 0.193 nan 8.290 nan 0.000 0.554 105 K N 0.386 120.743 120.400 -0.072 0.000 2.097 105 K HA 0.066 4.382 4.320 -0.007 0.000 0.205 105 K C 2.404 178.948 176.600 -0.092 0.000 1.050 105 K CA 0.337 56.603 56.287 -0.034 0.000 0.938 105 K CB -0.437 32.105 32.500 0.070 0.000 0.718 105 K HN 0.275 nan 8.250 nan 0.000 0.442 106 I N 1.308 121.758 120.570 -0.201 0.000 2.226 106 I HA -0.217 3.949 4.170 -0.007 0.000 0.245 106 I C 2.350 178.312 176.117 -0.259 0.000 1.100 106 I CA 1.162 62.320 61.300 -0.236 0.000 1.374 106 I CB -0.874 36.898 38.000 -0.380 0.000 1.057 106 I HN 0.041 nan 8.210 nan 0.000 0.413 107 I N 0.327 120.731 120.570 -0.276 0.000 2.226 107 I HA -0.254 3.911 4.170 -0.007 0.000 0.245 107 I C 2.607 178.618 176.117 -0.176 0.000 1.100 107 I CA 1.047 62.171 61.300 -0.294 0.000 1.374 107 I CB -0.315 37.590 38.000 -0.158 0.000 1.057 107 I HN 0.110 nan 8.210 nan 0.000 0.413 108 S N 0.822 116.445 115.700 -0.129 0.000 2.383 108 S HA -0.127 4.339 4.470 -0.007 0.000 0.229 108 S C 1.991 176.485 174.600 -0.178 0.000 1.030 108 S CA 1.280 59.408 58.200 -0.121 0.000 1.002 108 S CB -0.283 62.859 63.200 -0.096 0.000 0.829 108 S HN 0.339 nan 8.310 nan 0.000 0.467 109 L N 0.764 121.883 121.223 -0.173 0.000 2.109 109 L HA -0.026 4.310 4.340 -0.007 0.000 0.207 109 L C 2.157 178.919 176.870 -0.180 0.000 1.086 109 L CA 0.856 55.580 54.840 -0.194 0.000 0.760 109 L CB -0.458 41.551 42.059 -0.083 0.000 0.910 109 L HN 0.293 nan 8.230 nan 0.000 0.437 110 L N -0.337 120.770 121.223 -0.193 0.000 2.083 110 L HA -0.231 4.104 4.340 -0.007 0.000 0.209 110 L C 2.594 179.395 176.870 -0.114 0.000 1.083 110 L CA 1.256 55.969 54.840 -0.211 0.000 0.752 110 L CB -0.468 41.325 42.059 -0.444 0.000 0.899 110 L HN 0.359 nan 8.230 nan 0.000 0.433 111 E N 0.764 120.906 120.200 -0.097 0.000 2.077 111 E HA -0.255 4.091 4.350 -0.007 0.000 0.193 111 E C 2.115 178.656 176.600 -0.098 0.000 0.989 111 E CA 1.285 57.656 56.400 -0.050 0.000 0.800 111 E CB 0.126 29.799 29.700 -0.044 0.000 0.746 111 E HN 0.403 nan 8.360 nan 0.000 0.452 112 K N -0.076 120.202 120.400 -0.203 0.000 2.103 112 K HA -0.163 4.152 4.320 -0.007 0.000 0.207 112 K C 2.326 178.871 176.600 -0.092 0.000 1.048 112 K CA 1.539 57.660 56.287 -0.277 0.000 0.930 112 K CB -0.200 31.842 32.500 -0.763 0.000 0.716 112 K HN 0.292 nan 8.250 nan 0.000 0.444 113 C N 0.666 119.941 119.300 -0.043 0.000 2.446 113 C HA -0.039 4.417 4.460 -0.007 0.000 0.277 113 C C 2.516 177.528 174.990 0.036 0.000 1.275 113 C CA 0.297 59.339 59.018 0.040 0.000 1.727 113 C CB -0.655 27.105 27.740 0.035 0.000 2.010 113 C HN 0.395 nan 8.230 nan 0.000 0.486 114 I N 0.751 121.329 120.570 0.013 0.000 2.286 114 I HA -0.179 3.987 4.170 -0.007 0.000 0.248 114 I C 2.132 178.259 176.117 0.018 0.000 1.115 114 I CA 1.551 62.867 61.300 0.025 0.000 1.392 114 I CB -0.249 37.772 38.000 0.035 0.000 1.065 114 I HN 0.317 nan 8.210 nan 0.000 0.418 115 L N 0.435 121.660 121.223 0.004 0.000 2.558 115 L HA 0.177 4.513 4.340 -0.007 0.000 0.225 115 L C 1.348 178.230 176.870 0.021 0.000 1.128 115 L CA -0.480 54.361 54.840 0.003 0.000 0.868 115 L CB -0.518 41.529 42.059 -0.019 0.000 1.006 115 L HN 0.114 nan 8.230 nan 0.000 0.454 116 A N 0.814 123.658 122.820 0.041 0.000 2.531 116 A HA 0.197 4.513 4.320 -0.007 0.000 0.236 116 A C 0.033 177.649 177.584 0.053 0.000 1.062 116 A CA 0.454 52.532 52.037 0.068 0.000 0.760 116 A CB 0.135 19.196 19.000 0.102 0.000 0.995 116 A HN 0.390 nan 8.150 nan 0.000 0.501 117 Q N 1.782 121.613 119.800 0.051 0.000 2.413 117 Q HA 0.360 4.696 4.340 -0.007 0.000 0.276 117 Q C -2.045 173.977 176.000 0.037 0.000 1.099 117 Q CA -1.916 53.910 55.803 0.038 0.000 0.814 117 Q CB 1.837 30.593 28.738 0.029 0.000 1.379 117 Q HN 0.437 nan 8.270 nan 0.000 0.436 118 P HA -0.149 nan 4.420 nan 0.000 0.218 118 P C 0.722 178.035 177.300 0.021 0.000 1.148 118 P CA 1.301 64.417 63.100 0.027 0.000 0.822 118 P CB 0.194 31.907 31.700 0.023 0.000 0.784 119 G N -1.591 107.221 108.800 0.021 0.000 3.284 119 G HA2 0.002 3.958 3.960 -0.007 0.000 0.236 119 G HA3 0.002 3.958 3.960 -0.007 0.000 0.236 119 G C -0.103 174.809 174.900 0.021 0.000 1.158 119 G CA -0.154 44.957 45.100 0.018 0.000 0.774 119 G HN 0.134 nan 8.290 nan 0.000 0.545 120 D N 0.602 121.019 120.400 0.028 0.000 2.423 120 D HA 0.370 5.006 4.640 -0.007 0.000 0.238 120 D C -0.030 176.285 176.300 0.025 0.000 1.142 120 D CA 0.789 54.812 54.000 0.038 0.000 0.884 120 D CB 1.495 42.331 40.800 0.061 0.000 1.199 120 D HN 0.012 nan 8.370 nan 0.000 0.438 121 S N 1.395 117.114 115.700 0.031 0.000 2.614 121 S HA 0.315 4.781 4.470 -0.007 0.000 0.259 121 S C -2.769 171.852 174.600 0.035 0.000 1.118 121 S CA -1.143 57.068 58.200 0.018 0.000 1.065 121 S CB 0.682 63.891 63.200 0.015 0.000 1.121 121 S HN 0.230 nan 8.310 nan 0.000 0.458 122 P HA 0.381 nan 4.420 nan 0.000 0.275 122 P C -0.892 176.396 177.300 -0.021 0.000 1.228 122 P CA -0.557 62.523 63.100 -0.034 0.000 0.786 122 P CB 0.581 32.232 31.700 -0.083 0.000 0.927 123 R N 1.856 122.294 120.500 -0.103 0.000 2.338 123 R HA 0.441 4.777 4.340 -0.007 0.000 0.317 123 R C -0.806 175.401 176.300 -0.154 0.000 0.968 123 R CA -0.557 55.520 56.100 -0.038 0.000 0.849 123 R CB 0.372 30.656 30.300 -0.027 0.000 1.128 123 R HN 0.270 nan 8.270 nan 0.000 0.448 124 F N 2.177 122.092 119.950 -0.058 0.000 2.379 124 F HA 0.334 4.857 4.527 -0.007 0.000 0.332 124 F C 0.402 176.165 175.800 -0.061 0.000 1.096 124 F CA 0.142 58.093 58.000 -0.083 0.000 1.105 124 F CB 1.585 40.514 39.000 -0.118 0.000 1.189 124 F HN 0.413 nan 8.300 nan 0.000 0.515 125 Q N 1.797 121.638 119.800 0.070 0.000 2.320 125 Q HA 0.679 5.014 4.340 -0.007 0.000 0.272 125 Q C -1.852 174.148 176.000 -0.001 0.000 1.023 125 Q CA -0.896 54.921 55.803 0.023 0.000 0.855 125 Q CB 2.066 30.732 28.738 -0.120 0.000 1.367 125 Q HN 0.802 nan 8.270 nan 0.000 0.406 126 A N 2.895 125.756 122.820 0.068 0.000 2.274 126 A HA 0.693 5.008 4.320 -0.007 0.000 0.309 126 A C -0.903 176.712 177.584 0.052 0.000 1.226 126 A CA -0.357 51.684 52.037 0.007 0.000 0.853 126 A CB 0.938 20.052 19.000 0.190 0.000 1.146 126 A HN 0.433 nan 8.150 nan 0.000 0.518 127 V N 3.152 122.977 119.914 -0.148 0.000 2.656 127 V HA 0.513 4.629 4.120 -0.007 0.000 0.307 127 V C -0.890 175.203 176.094 -0.002 0.000 1.051 127 V CA -0.562 61.723 62.300 -0.025 0.000 0.893 127 V CB 1.603 33.377 31.823 -0.081 0.000 0.999 127 V HN 0.808 nan 8.190 nan 0.000 0.426 128 L N 4.088 125.390 121.223 0.132 0.000 2.343 128 L HA 0.704 5.040 4.340 -0.007 0.000 0.278 128 L C -0.071 176.832 176.870 0.055 0.000 0.996 128 L CA 0.371 55.289 54.840 0.130 0.000 0.831 128 L CB 1.864 44.005 42.059 0.137 0.000 1.232 128 L HN 0.743 nan 8.230 nan 0.000 0.413 129 T N 6.553 121.125 114.554 0.031 0.000 2.756 129 T HA 0.561 4.907 4.350 -0.007 0.000 0.290 129 T C 0.056 174.768 174.700 0.019 0.000 0.985 129 T CA -0.053 62.064 62.100 0.028 0.000 0.955 129 T CB 0.397 69.280 68.868 0.024 0.000 0.930 129 T HN 0.382 nan 8.240 nan 0.000 0.451 130 I N 4.867 125.454 120.570 0.027 0.000 2.315 130 I HA 0.430 4.595 4.170 -0.007 0.000 0.291 130 I C 0.539 176.688 176.117 0.054 0.000 1.006 130 I CA -0.659 60.662 61.300 0.034 0.000 1.265 130 I CB 0.739 38.777 38.000 0.064 0.000 1.387 130 I HN 0.508 nan 8.210 nan 0.000 0.475 131 R N 5.012 125.546 120.500 0.056 0.000 2.545 131 R HA 0.655 4.990 4.340 -0.007 0.000 0.289 131 R C 0.125 176.457 176.300 0.054 0.000 1.327 131 R CA -0.520 55.611 56.100 0.052 0.000 1.040 131 R CB 1.016 31.341 30.300 0.043 0.000 1.176 131 R HN 0.800 nan 8.270 nan 0.000 0.518 132 G N 1.810 110.643 108.800 0.054 0.000 2.550 132 G HA2 -0.381 3.575 3.960 -0.007 0.000 0.277 132 G HA3 -0.381 3.575 3.960 -0.007 0.000 0.277 132 G C 0.561 175.495 174.900 0.056 0.000 1.190 132 G CA -0.104 45.026 45.100 0.049 0.000 0.971 132 G HN 0.848 nan 8.290 nan 0.000 0.559 133 G N 0.596 109.425 108.800 0.048 0.000 3.424 133 G HA2 0.491 4.446 3.960 -0.007 0.000 0.263 133 G HA3 0.491 4.446 3.960 -0.007 0.000 0.263 133 G C 0.293 175.232 174.900 0.065 0.000 1.310 133 G CA 1.175 46.305 45.100 0.049 0.000 1.089 133 G HN 0.728 nan 8.290 nan 0.000 0.534 134 E N -0.658 119.590 120.200 0.079 0.000 2.390 134 E HA 0.535 4.881 4.350 -0.007 0.000 0.277 134 E C -1.011 175.653 176.600 0.106 0.000 0.939 134 E CA -0.714 55.744 56.400 0.096 0.000 0.769 134 E CB 2.243 31.989 29.700 0.076 0.000 1.251 134 E HN 0.233 nan 8.360 nan 0.000 0.450 135 S N -0.234 115.545 115.700 0.132 0.000 2.588 135 S HA 0.715 5.181 4.470 -0.007 0.000 0.275 135 S C -1.233 173.457 174.600 0.149 0.000 1.130 135 S CA -0.734 57.520 58.200 0.091 0.000 0.855 135 S CB 1.697 64.876 63.200 -0.034 0.000 1.116 135 S HN 0.183 nan 8.310 nan 0.000 0.472 136 V N 2.403 122.386 119.914 0.115 0.000 2.483 136 V HA 0.578 4.694 4.120 -0.007 0.000 0.297 136 V C -1.247 174.947 176.094 0.167 0.000 1.027 136 V CA -0.553 61.846 62.300 0.165 0.000 0.855 136 V CB 1.219 33.103 31.823 0.102 0.000 0.995 136 V HN 0.883 nan 8.190 nan 0.000 0.424 137 F N 6.420 126.430 119.950 0.100 0.000 2.443 137 F HA 0.777 5.300 4.527 -0.006 0.000 0.335 137 F C -0.007 175.859 175.800 0.110 0.000 1.104 137 F CA -0.502 57.519 58.000 0.036 0.000 1.013 137 F CB 1.137 40.078 39.000 -0.098 0.000 1.136 137 F HN 0.568 nan 8.300 nan 0.000 0.470 138 K N 6.072 125.995 120.400 -0.796 0.000 2.532 138 K HA 0.637 4.953 4.320 -0.007 0.000 0.265 138 K C -2.060 174.115 176.600 -0.708 0.000 0.948 138 K CA -0.866 55.097 56.287 -0.540 0.000 0.842 138 K CB 2.185 34.562 32.500 -0.206 0.000 1.392 138 K HN 0.650 nan 8.250 nan 0.000 0.436 139 I N 2.632 122.989 120.570 -0.356 0.000 2.389 139 I HA 0.310 4.476 4.170 -0.007 0.000 0.288 139 I C -0.246 175.859 176.117 -0.019 0.000 0.999 139 I CA -1.196 59.998 61.300 -0.177 0.000 1.129 139 I CB 1.904 39.874 38.000 -0.049 0.000 1.288 139 I HN 0.566 nan 8.210 nan 0.000 0.444 140 V N 2.848 122.731 119.914 -0.051 0.000 2.919 140 V HA 0.661 4.777 4.120 -0.007 0.000 0.316 140 V C -0.425 175.555 176.094 -0.190 0.000 1.077 140 V CA -0.645 61.622 62.300 -0.056 0.000 0.977 140 V CB 1.862 33.615 31.823 -0.117 0.000 1.039 140 V HN 0.879 nan 8.190 nan 0.000 0.441 141 E N 2.759 122.806 120.200 -0.255 0.000 2.191 141 E HA 0.643 4.989 4.350 -0.007 0.000 0.274 141 E C -1.268 175.139 176.600 -0.321 0.000 0.948 141 E CA -0.916 55.120 56.400 -0.608 0.000 0.802 141 E CB 2.145 31.375 29.700 -0.784 0.000 1.137 141 E HN 0.744 nan 8.360 nan 0.000 0.397 142 I N 4.219 124.613 120.570 -0.294 0.000 2.359 142 I HA 0.234 4.399 4.170 -0.007 0.000 0.284 142 I C -0.478 175.558 176.117 -0.134 0.000 1.018 142 I CA -0.833 60.359 61.300 -0.180 0.000 1.173 142 I CB 0.588 38.501 38.000 -0.147 0.000 1.326 142 I HN 0.616 nan 8.210 nan 0.000 0.462 143 N N 4.078 122.721 118.700 -0.095 0.000 2.725 143 N HA 0.205 4.940 4.740 -0.007 0.000 0.312 143 N C 0.578 176.095 175.510 0.012 0.000 1.295 143 N CA -0.768 52.263 53.050 -0.031 0.000 0.914 143 N CB 0.375 38.863 38.487 0.001 0.000 1.177 143 N HN 0.465 nan 8.380 nan 0.000 0.601 144 D N -1.720 118.711 120.400 0.052 0.000 2.350 144 D HA -0.153 4.483 4.640 -0.007 0.000 0.216 144 D C 0.652 177.041 176.300 0.149 0.000 0.968 144 D CA 0.674 54.716 54.000 0.071 0.000 0.894 144 D CB -0.190 40.643 40.800 0.055 0.000 0.909 144 D HN 0.404 nan 8.370 nan 0.000 0.520 145 F N 2.023 121.954 119.950 -0.031 0.000 2.490 145 F HA 0.251 4.776 4.527 -0.002 0.000 0.280 145 F C 0.500 176.279 175.800 -0.036 0.000 1.030 145 F CA 0.333 58.315 58.000 -0.029 0.000 1.367 145 F CB 0.285 39.269 39.000 -0.027 0.000 1.131 145 F HN -0.064 nan 8.300 nan 0.000 0.632 146 K N -0.054 120.216 120.400 -0.217 0.000 2.556 146 K HA 0.286 4.601 4.320 -0.007 0.000 0.289 146 K C -1.480 174.983 176.600 -0.227 0.000 1.040 146 K CA -0.936 55.125 56.287 -0.377 0.000 0.894 146 K CB 1.736 33.791 32.500 -0.741 0.000 1.547 146 K HN 0.116 nan 8.250 nan 0.000 0.417 147 Q N 1.333 121.003 119.800 -0.218 0.000 2.282 147 Q HA 0.556 4.892 4.340 -0.007 0.000 0.260 147 Q C -1.494 174.400 176.000 -0.176 0.000 0.964 147 Q CA -0.964 54.732 55.803 -0.177 0.000 0.880 147 Q CB 1.172 29.818 28.738 -0.152 0.000 1.286 147 Q HN 0.568 nan 8.270 nan 0.000 0.445 148 L N 1.557 122.689 121.223 -0.152 0.000 2.472 148 L HA 0.777 5.112 4.340 -0.007 0.000 0.260 148 L C -2.833 173.976 176.870 -0.101 0.000 0.963 148 L CA -2.198 52.560 54.840 -0.137 0.000 0.829 148 L CB 1.938 43.905 42.059 -0.153 0.000 1.348 148 L HN 0.435 nan 8.230 nan 0.000 0.408 149 P HA 0.226 nan 4.420 nan 0.000 0.279 149 P C -0.595 176.672 177.300 -0.055 0.000 1.239 149 P CA -0.007 63.066 63.100 -0.045 0.000 0.789 149 P CB 0.922 32.594 31.700 -0.046 0.000 0.933 150 H N 1.688 120.757 119.070 -0.002 0.000 2.604 150 H HA 0.367 4.918 4.556 -0.007 0.000 0.273 150 H C 0.632 176.001 175.328 0.070 0.000 0.971 150 H CA 0.366 56.451 56.048 0.062 0.000 1.249 150 H CB 1.134 30.988 29.762 0.153 0.000 1.449 150 H HN 0.330 nan 8.280 nan 0.000 0.512 151 I N 0.533 121.196 120.570 0.155 0.000 2.842 151 I HA 0.161 4.327 4.170 -0.007 0.000 0.297 151 I C -1.281 174.890 176.117 0.090 0.000 1.380 151 I CA -0.286 61.099 61.300 0.141 0.000 1.018 151 I CB 2.548 40.666 38.000 0.197 0.000 1.311 151 I HN -0.147 nan 8.210 nan 0.000 0.439 152 T N 7.134 121.762 114.554 0.124 0.000 2.921 152 T HA 0.681 5.027 4.350 -0.007 0.000 0.297 152 T C -1.090 173.732 174.700 0.203 0.000 1.013 152 T CA -0.497 61.672 62.100 0.116 0.000 0.990 152 T CB 1.573 70.482 68.868 0.068 0.000 1.023 152 T HN 0.339 nan 8.240 nan 0.000 0.447 153 L N 1.931 123.326 121.223 0.287 0.000 2.493 153 L HA 0.732 5.068 4.340 -0.007 0.000 0.265 153 L C -0.240 176.868 176.870 0.397 0.000 0.954 153 L CA -1.269 53.786 54.840 0.358 0.000 0.844 153 L CB 1.936 44.315 42.059 0.533 0.000 1.302 153 L HN 0.758 nan 8.230 nan 0.000 0.405 154 A N 2.805 125.764 122.820 0.231 0.000 2.320 154 A HA 0.763 5.079 4.320 -0.007 0.000 0.287 154 A C -1.125 176.549 177.584 0.150 0.000 1.181 154 A CA 0.068 52.230 52.037 0.209 0.000 0.831 154 A CB 0.094 19.159 19.000 0.108 0.000 1.102 154 A HN 0.459 nan 8.150 nan 0.000 0.513 155 F N 1.044 121.047 119.950 0.087 0.000 2.538 155 F HA 0.610 5.133 4.527 -0.008 0.000 0.325 155 F C 0.779 176.622 175.800 0.073 0.000 1.066 155 F CA -0.320 57.723 58.000 0.071 0.000 0.946 155 F CB 2.258 41.291 39.000 0.055 0.000 1.199 155 F HN 0.579 nan 8.300 nan 0.000 0.473 156 R N 1.742 122.369 120.500 0.211 0.000 2.732 156 R HA 0.537 4.872 4.340 -0.007 0.000 0.278 156 R C -2.752 173.621 176.300 0.123 0.000 0.976 156 R CA -2.032 54.151 56.100 0.138 0.000 0.963 156 R CB 1.162 31.497 30.300 0.057 0.000 1.150 156 R HN 0.242 nan 8.270 nan 0.000 0.478 157 P HA 0.167 nan 4.420 nan 0.000 0.274 157 P C 0.117 177.358 177.300 -0.099 0.000 1.231 157 P CA 0.345 63.368 63.100 -0.127 0.000 0.790 157 P CB 0.835 32.482 31.700 -0.090 0.000 0.951 158 G N 1.436 110.141 108.800 -0.159 0.000 2.660 158 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.215 158 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.215 158 G C -0.631 174.289 174.900 0.033 0.000 1.345 158 G CA -0.735 44.339 45.100 -0.043 0.000 0.877 158 G HN 0.563 nan 8.290 nan 0.000 0.549 159 N N 0.000 118.728 118.700 0.047 0.000 1.763 159 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 159 N CA 0.000 53.067 53.050 0.029 0.000 0.885 159 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667