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_D DATA FIRST_RESID 21 DATA SEQUENCE ATTLFWRPVP VHVKQQDRED VLEELTFRIL TGVAKQNHNL RILRIHISSD DATA SEQUENCE SDLFFLHTLE VSEEDFQSLK NDQGILVDFA SFPGKIISLL EKCILAQPGD DATA SEQUENCE SPRFQAVLTI RGGESVFKIV EINDFKQLPH ITLAFRPGN 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.570 177.584 -0.024 0.000 1.274 21 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 21 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 22 T N -0.584 113.957 114.554 -0.020 0.000 2.912 22 T HA 0.802 5.151 4.350 -0.001 0.000 0.288 22 T C -0.081 174.602 174.700 -0.028 0.000 1.030 22 T CA -0.553 61.537 62.100 -0.017 0.000 1.020 22 T CB 1.684 70.551 68.868 -0.001 0.000 1.056 22 T HN 0.612 nan 8.240 nan 0.000 0.480 23 T N 3.079 117.619 114.554 -0.024 0.000 2.744 23 T HA 0.392 4.741 4.350 -0.001 0.000 0.291 23 T C 1.206 175.929 174.700 0.039 0.000 0.957 23 T CA -0.675 61.409 62.100 -0.028 0.000 1.002 23 T CB 0.553 69.373 68.868 -0.080 0.000 0.919 23 T HN 0.562 nan 8.240 nan 0.000 0.468 24 L N 2.230 123.489 121.223 0.059 0.000 2.354 24 L HA 0.443 4.782 4.340 -0.001 0.000 0.212 24 L C 0.185 177.176 176.870 0.200 0.000 1.091 24 L CA 0.420 55.317 54.840 0.095 0.000 0.828 24 L CB 0.188 42.280 42.059 0.056 0.000 0.973 24 L HN 0.501 nan 8.230 nan 0.000 0.461 25 F N -0.421 119.554 119.950 0.042 0.000 2.596 25 F HA 0.464 4.990 4.527 -0.001 0.000 0.311 25 F C -2.028 173.891 175.800 0.199 0.000 1.116 25 F CA -0.885 57.171 58.000 0.094 0.000 0.957 25 F CB 2.007 41.032 39.000 0.040 0.000 1.250 25 F HN -0.178 nan 8.300 nan 0.000 0.444 26 W N 8.592 129.600 121.300 -0.486 0.000 2.320 26 W HA 0.495 5.154 4.660 -0.001 0.000 0.287 26 W C -1.746 174.510 176.519 -0.437 0.000 1.041 26 W CA -0.772 56.416 57.345 -0.262 0.000 1.148 26 W CB 0.781 30.180 29.460 -0.101 0.000 1.046 26 W HN 0.542 nan 8.180 nan 0.000 0.295 27 R N 3.695 124.052 120.500 -0.239 0.000 2.740 27 R HA 0.540 4.880 4.340 -0.001 0.000 0.273 27 R C -2.688 173.664 176.300 0.087 0.000 0.998 27 R CA -2.063 53.891 56.100 -0.244 0.000 0.900 27 R CB 1.690 31.663 30.300 -0.544 0.000 1.223 27 R HN 0.062 nan 8.270 nan 0.000 0.466 28 P HA 0.283 nan 4.420 nan 0.000 0.275 28 P C -0.658 176.739 177.300 0.162 0.000 1.228 28 P CA -0.303 62.879 63.100 0.136 0.000 0.786 28 P CB 1.035 32.763 31.700 0.046 0.000 0.927 29 V N 3.967 124.013 119.914 0.220 0.000 2.733 29 V HA 0.351 4.470 4.120 -0.001 0.000 0.306 29 V C -2.414 173.770 176.094 0.150 0.000 1.084 29 V CA -2.098 60.284 62.300 0.137 0.000 0.905 29 V CB 2.423 34.221 31.823 -0.041 0.000 1.010 29 V HN 0.517 nan 8.190 nan 0.000 0.424 30 P HA 0.335 nan 4.420 nan 0.000 0.276 30 P C -1.044 176.328 177.300 0.119 0.000 1.235 30 P CA -0.042 63.099 63.100 0.068 0.000 0.772 30 P CB 1.455 33.173 31.700 0.029 0.000 0.871 31 V N 4.223 124.201 119.914 0.106 0.000 2.638 31 V HA 0.236 4.355 4.120 -0.001 0.000 0.306 31 V C 0.211 176.343 176.094 0.063 0.000 1.052 31 V CA -0.692 61.724 62.300 0.193 0.000 0.885 31 V CB 1.617 33.629 31.823 0.314 0.000 0.999 31 V HN 0.561 nan 8.190 nan 0.000 0.424 32 H N 3.143 122.260 119.070 0.078 0.000 2.934 32 H HA 0.328 4.883 4.556 -0.001 0.000 0.273 32 H C -0.516 174.849 175.328 0.062 0.000 1.121 32 H CA -0.189 55.888 56.048 0.049 0.000 1.451 32 H CB 1.521 31.297 29.762 0.023 0.000 1.469 32 H HN 0.346 nan 8.280 nan 0.000 0.476 33 V N 5.432 125.421 119.914 0.124 0.000 2.465 33 V HA 0.155 4.274 4.120 -0.001 0.000 0.279 33 V C 0.262 176.422 176.094 0.110 0.000 1.045 33 V CA -0.364 62.014 62.300 0.130 0.000 0.938 33 V CB 1.201 33.099 31.823 0.126 0.000 0.986 33 V HN 0.660 nan 8.190 nan 0.000 0.467 34 K N 4.750 125.209 120.400 0.099 0.000 2.397 34 K HA 0.688 5.007 4.320 -0.001 0.000 0.253 34 K C -1.044 175.596 176.600 0.066 0.000 0.932 34 K CA -0.680 55.651 56.287 0.074 0.000 0.795 34 K CB 2.303 34.837 32.500 0.056 0.000 1.159 34 K HN 0.677 nan 8.250 nan 0.000 0.424 35 Q N 0.539 120.376 119.800 0.061 0.000 2.379 35 Q HA 0.139 4.478 4.340 -0.001 0.000 0.278 35 Q C -1.137 174.889 176.000 0.043 0.000 1.068 35 Q CA -0.940 54.897 55.803 0.056 0.000 0.816 35 Q CB 2.463 31.244 28.738 0.071 0.000 1.387 35 Q HN 0.381 nan 8.270 nan 0.000 0.413 36 Q N 1.763 121.585 119.800 0.037 0.000 2.269 36 Q HA -0.092 4.248 4.340 -0.001 0.000 0.300 36 Q C -0.336 175.682 176.000 0.029 0.000 1.070 36 Q CA 1.292 57.112 55.803 0.029 0.000 0.957 36 Q CB -0.452 28.302 28.738 0.026 0.000 1.131 36 Q HN 0.749 nan 8.270 nan 0.000 0.377 37 D N 1.898 122.312 120.400 0.025 0.000 3.012 37 D HA -0.183 4.457 4.640 -0.001 0.000 0.222 37 D C -0.253 176.062 176.300 0.025 0.000 1.167 37 D CA 1.401 55.414 54.000 0.022 0.000 0.854 37 D CB -0.331 40.481 40.800 0.020 0.000 1.107 37 D HN 0.655 nan 8.370 nan 0.000 0.421 38 R N 0.286 120.804 120.500 0.031 0.000 2.740 38 R HA 0.419 4.759 4.340 -0.001 0.000 0.282 38 R C 0.288 176.607 176.300 0.032 0.000 0.969 38 R CA -0.762 55.357 56.100 0.033 0.000 0.918 38 R CB 1.900 32.225 30.300 0.042 0.000 1.175 38 R HN -0.018 nan 8.270 nan 0.000 0.464 39 E N 1.403 121.620 120.200 0.029 0.000 2.415 39 E HA -0.049 4.300 4.350 -0.001 0.000 0.262 39 E C -0.652 175.970 176.600 0.037 0.000 1.038 39 E CA 0.146 56.563 56.400 0.029 0.000 0.921 39 E CB 0.519 30.233 29.700 0.023 0.000 0.950 39 E HN 0.293 nan 8.360 nan 0.000 0.438 40 D N 1.091 121.517 120.400 0.044 0.000 2.472 40 D HA 0.064 4.703 4.640 -0.001 0.000 0.237 40 D C -0.815 175.509 176.300 0.041 0.000 1.141 40 D CA 0.303 54.339 54.000 0.059 0.000 0.875 40 D CB 0.790 41.643 40.800 0.087 0.000 1.192 40 D HN -0.046 nan 8.370 nan 0.000 0.450 41 V N 2.989 122.921 119.914 0.030 0.000 2.487 41 V HA 0.237 4.356 4.120 -0.001 0.000 0.298 41 V C -0.454 175.601 176.094 -0.065 0.000 1.028 41 V CA -0.985 61.307 62.300 -0.013 0.000 0.860 41 V CB 1.806 33.620 31.823 -0.016 0.000 0.991 41 V HN 0.316 nan 8.190 nan 0.000 0.427 42 L N 6.442 127.589 121.223 -0.128 0.000 2.259 42 L HA 0.616 4.955 4.340 -0.001 0.000 0.288 42 L C 0.074 176.852 176.870 -0.154 0.000 1.051 42 L CA 0.462 55.153 54.840 -0.248 0.000 0.824 42 L CB 0.362 42.217 42.059 -0.341 0.000 1.206 42 L HN 0.874 nan 8.230 nan 0.000 0.429 43 E N 3.054 123.180 120.200 -0.125 0.000 2.416 43 E HA 0.438 4.788 4.350 -0.001 0.000 0.273 43 E C -1.271 175.297 176.600 -0.053 0.000 0.935 43 E CA -0.987 55.355 56.400 -0.096 0.000 0.784 43 E CB 1.207 30.830 29.700 -0.128 0.000 1.301 43 E HN 0.328 nan 8.360 nan 0.000 0.454 44 E N 1.817 121.992 120.200 -0.041 0.000 2.166 44 E HA 0.239 4.589 4.350 -0.001 0.000 0.279 44 E C -0.483 176.122 176.600 0.008 0.000 1.095 44 E CA -0.027 56.377 56.400 0.006 0.000 0.888 44 E CB 0.669 30.367 29.700 -0.002 0.000 1.041 44 E HN 0.353 nan 8.360 nan 0.000 0.414 45 L N 2.095 123.375 121.223 0.095 0.000 2.325 45 L HA 0.348 4.687 4.340 -0.001 0.000 0.278 45 L C 0.542 177.536 176.870 0.206 0.000 1.023 45 L CA -0.781 54.110 54.840 0.085 0.000 0.811 45 L CB 1.713 43.821 42.059 0.081 0.000 1.249 45 L HN 0.226 nan 8.230 nan 0.000 0.431 46 T N 2.206 116.829 114.554 0.114 0.000 2.794 46 T HA 0.426 4.775 4.350 -0.001 0.000 0.296 46 T C -0.559 174.254 174.700 0.188 0.000 0.949 46 T CA 0.073 62.300 62.100 0.212 0.000 1.101 46 T CB 0.099 69.080 68.868 0.188 0.000 0.905 46 T HN 0.087 nan 8.240 nan 0.000 0.516 47 F N 2.474 122.559 119.950 0.224 0.000 2.458 47 F HA 0.546 5.072 4.527 -0.002 0.000 0.336 47 F C 0.662 176.654 175.800 0.319 0.000 1.114 47 F CA -1.083 57.054 58.000 0.228 0.000 0.987 47 F CB 1.500 40.663 39.000 0.270 0.000 1.130 47 F HN 0.287 nan 8.300 nan 0.000 0.458 48 R N 4.664 125.322 120.500 0.262 0.000 2.451 48 R HA 0.632 4.971 4.340 -0.001 0.000 0.307 48 R C -1.661 174.694 176.300 0.091 0.000 0.965 48 R CA -0.413 55.705 56.100 0.029 0.000 0.865 48 R CB 0.857 30.895 30.300 -0.437 0.000 1.174 48 R HN 0.727 nan 8.270 nan 0.000 0.455 49 I N 6.558 127.221 120.570 0.155 0.000 2.330 49 I HA 0.298 4.467 4.170 -0.001 0.000 0.289 49 I C -0.943 175.175 176.117 0.002 0.000 1.001 49 I CA -0.848 60.494 61.300 0.071 0.000 1.193 49 I CB 1.327 39.355 38.000 0.047 0.000 1.345 49 I HN 0.400 nan 8.210 nan 0.000 0.461 50 L N 5.584 126.785 121.223 -0.037 0.000 2.341 50 L HA 0.724 5.064 4.340 -0.001 0.000 0.267 50 L C 0.139 176.984 176.870 -0.042 0.000 1.009 50 L CA -0.430 54.378 54.840 -0.053 0.000 0.819 50 L CB 2.120 44.129 42.059 -0.083 0.000 1.323 50 L HN 0.583 nan 8.230 nan 0.000 0.425 51 T N -1.815 112.718 114.554 -0.035 0.000 2.893 51 T HA 0.973 5.322 4.350 -0.001 0.000 0.291 51 T C -0.230 174.472 174.700 0.003 0.000 1.028 51 T CA -0.358 61.732 62.100 -0.016 0.000 0.995 51 T CB 2.071 70.915 68.868 -0.041 0.000 1.051 51 T HN 0.996 nan 8.240 nan 0.000 0.470 52 G N 0.217 109.036 108.800 0.031 0.000 2.490 52 G HA2 0.566 4.525 3.960 -0.001 0.000 0.308 52 G HA3 0.566 4.525 3.960 -0.001 0.000 0.308 52 G C -1.932 172.995 174.900 0.045 0.000 1.286 52 G CA -0.594 44.522 45.100 0.027 0.000 0.825 52 G HN 0.934 nan 8.290 nan 0.000 0.479 53 V N 0.323 120.254 119.914 0.029 0.000 2.604 53 V HA 0.715 4.834 4.120 -0.001 0.000 0.305 53 V C 0.246 176.349 176.094 0.014 0.000 1.043 53 V CA -0.362 61.955 62.300 0.029 0.000 0.888 53 V CB 1.561 33.399 31.823 0.024 0.000 0.995 53 V HN 1.424 nan 8.190 nan 0.000 0.429 54 A N 3.122 125.951 122.820 0.014 0.000 2.444 54 A HA 0.382 4.702 4.320 -0.001 0.000 0.332 54 A C 1.074 178.651 177.584 -0.011 0.000 1.430 54 A CA -0.487 51.549 52.037 -0.000 0.000 0.975 54 A CB 0.406 19.407 19.000 0.002 0.000 1.147 54 A HN 0.671 nan 8.150 nan 0.000 0.524 55 K N 0.953 121.343 120.400 -0.017 0.000 2.209 55 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 55 K C 2.526 179.093 176.600 -0.055 0.000 1.048 55 K CA 1.945 58.217 56.287 -0.026 0.000 0.940 55 K CB -0.469 32.019 32.500 -0.021 0.000 0.729 55 K HN 1.016 nan 8.250 nan 0.000 0.451 56 Q N 0.378 120.141 119.800 -0.062 0.000 2.403 56 Q HA 0.148 4.487 4.340 -0.001 0.000 0.203 56 Q C 1.174 177.084 176.000 -0.151 0.000 0.932 56 Q CA 1.028 56.774 55.803 -0.095 0.000 0.945 56 Q CB -0.267 28.431 28.738 -0.067 0.000 1.045 56 Q HN 0.426 nan 8.270 nan 0.000 0.511 57 N N 0.192 118.821 118.700 -0.117 0.000 2.735 57 N HA 0.145 4.884 4.740 -0.001 0.000 0.312 57 N C -0.914 174.587 175.510 -0.016 0.000 1.843 57 N CA -0.562 52.426 53.050 -0.103 0.000 0.945 57 N CB -0.468 38.021 38.487 0.004 0.000 1.299 57 N HN 0.478 nan 8.380 nan 0.000 0.489 58 H N 0.127 119.189 119.070 -0.013 0.000 2.958 58 H HA -0.203 4.352 4.556 -0.001 0.000 0.274 58 H C -0.143 175.176 175.328 -0.015 0.000 1.184 58 H CA 0.857 56.897 56.048 -0.014 0.000 1.143 58 H CB -1.441 28.310 29.762 -0.018 0.000 1.297 58 H HN 0.469 nan 8.280 nan 0.000 0.356 59 N N -0.979 117.749 118.700 0.047 0.000 2.714 59 N HA -0.187 4.552 4.740 -0.001 0.000 0.250 59 N C 0.070 175.602 175.510 0.036 0.000 1.117 59 N CA 0.985 54.055 53.050 0.033 0.000 0.719 59 N CB -1.186 37.318 38.487 0.028 0.000 1.081 59 N HN 0.508 nan 8.380 nan 0.000 0.557 60 L N 1.032 122.281 121.223 0.044 0.000 2.455 60 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 60 L C 1.310 178.190 176.870 0.017 0.000 1.174 60 L CA 0.194 55.044 54.840 0.015 0.000 0.869 60 L CB 0.371 42.439 42.059 0.015 0.000 1.130 60 L HN -0.076 nan 8.230 nan 0.000 0.474 61 R N 4.021 124.526 120.500 0.009 0.000 2.537 61 R HA 0.374 4.713 4.340 -0.001 0.000 0.280 61 R C -0.569 175.806 176.300 0.125 0.000 1.058 61 R CA -0.044 56.108 56.100 0.088 0.000 1.057 61 R CB 0.566 30.960 30.300 0.157 0.000 0.973 61 R HN 0.422 nan 8.270 nan 0.000 0.438 62 I N 3.883 124.575 120.570 0.202 0.000 2.647 62 I HA 0.261 4.430 4.170 -0.001 0.000 0.295 62 I C -0.825 175.443 176.117 0.252 0.000 1.078 62 I CA -1.008 60.421 61.300 0.215 0.000 1.048 62 I CB 1.816 39.876 38.000 0.099 0.000 1.239 62 I HN 0.404 nan 8.210 nan 0.000 0.421 63 L N 6.615 128.021 121.223 0.305 0.000 2.313 63 L HA 0.566 4.905 4.340 -0.001 0.000 0.283 63 L C -0.405 176.511 176.870 0.076 0.000 1.013 63 L CA -0.179 54.732 54.840 0.118 0.000 0.816 63 L CB 1.244 43.332 42.059 0.048 0.000 1.236 63 L HN 0.652 nan 8.230 nan 0.000 0.419 64 R N 5.550 126.060 120.500 0.018 0.000 2.562 64 R HA 0.724 5.063 4.340 -0.001 0.000 0.298 64 R C -1.601 174.705 176.300 0.010 0.000 0.961 64 R CA -0.623 55.479 56.100 0.003 0.000 0.881 64 R CB 1.233 31.526 30.300 -0.012 0.000 1.159 64 R HN 0.775 nan 8.270 nan 0.000 0.450 65 I N 3.230 123.820 120.570 0.033 0.000 2.466 65 I HA 0.258 4.427 4.170 -0.001 0.000 0.289 65 I C -1.009 175.271 176.117 0.272 0.000 1.026 65 I CA -0.962 60.421 61.300 0.138 0.000 1.078 65 I CB 1.914 40.035 38.000 0.201 0.000 1.249 65 I HN 0.622 nan 8.210 nan 0.000 0.429 66 H N 6.752 125.864 119.070 0.071 0.000 2.505 66 H HA 0.613 5.168 4.556 -0.002 0.000 0.338 66 H C -1.245 174.021 175.328 -0.104 0.000 1.057 66 H CA -0.420 55.643 56.048 0.026 0.000 1.202 66 H CB 1.303 31.037 29.762 -0.047 0.000 1.466 66 H HN 0.432 nan 8.280 nan 0.000 0.499 67 I N 4.729 124.949 120.570 -0.582 0.000 2.354 67 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 67 I C -0.189 175.574 176.117 -0.590 0.000 0.989 67 I CA -0.375 60.478 61.300 -0.745 0.000 1.188 67 I CB 1.278 38.785 38.000 -0.822 0.000 1.342 67 I HN 0.693 nan 8.210 nan 0.000 0.457 68 S N 3.547 119.040 115.700 -0.344 0.000 2.685 68 S HA 0.702 5.171 4.470 -0.001 0.000 0.282 68 S C -0.803 173.822 174.600 0.041 0.000 1.159 68 S CA -0.783 57.358 58.200 -0.098 0.000 0.833 68 S CB 2.070 65.204 63.200 -0.110 0.000 1.151 68 S HN 0.509 nan 8.310 nan 0.000 0.485 69 S N -0.551 115.192 115.700 0.072 0.000 2.538 69 S HA 0.467 4.936 4.470 -0.001 0.000 0.288 69 S C -0.469 174.128 174.600 -0.005 0.000 1.108 69 S CA -0.559 57.620 58.200 -0.035 0.000 0.971 69 S CB 1.381 64.465 63.200 -0.192 0.000 1.041 69 S HN 0.627 nan 8.310 nan 0.000 0.483 70 D N 2.204 122.592 120.400 -0.020 0.000 2.269 70 D HA -0.010 4.629 4.640 -0.001 0.000 0.208 70 D C 1.765 178.057 176.300 -0.014 0.000 0.963 70 D CA 1.538 55.531 54.000 -0.012 0.000 0.864 70 D CB 0.130 40.916 40.800 -0.024 0.000 0.936 70 D HN 0.575 nan 8.370 nan 0.000 0.505 71 S N -1.363 114.322 115.700 -0.026 0.000 2.524 71 S HA 0.052 4.521 4.470 -0.001 0.000 0.215 71 S C 0.255 174.862 174.600 0.013 0.000 0.986 71 S CA -0.417 57.774 58.200 -0.014 0.000 0.911 71 S CB 0.688 63.870 63.200 -0.031 0.000 0.805 71 S HN -0.047 nan 8.310 nan 0.000 0.501 72 D N 0.756 121.171 120.400 0.025 0.000 2.358 72 D HA 0.333 4.972 4.640 -0.001 0.000 0.253 72 D C 0.273 176.650 176.300 0.129 0.000 1.288 72 D CA -0.536 53.524 54.000 0.100 0.000 0.950 72 D CB 0.903 41.772 40.800 0.115 0.000 1.197 72 D HN -0.021 nan 8.370 nan 0.000 0.550 73 L N 2.543 123.816 121.223 0.083 0.000 2.549 73 L HA 0.101 4.440 4.340 -0.001 0.000 0.229 73 L C 1.348 178.069 176.870 -0.249 0.000 1.158 73 L CA 1.079 55.869 54.840 -0.083 0.000 0.842 73 L CB -0.660 41.292 42.059 -0.178 0.000 0.952 73 L HN 0.435 nan 8.230 nan 0.000 0.452 74 F N -3.006 116.991 119.950 0.080 0.000 2.678 74 F HA 0.146 4.672 4.527 -0.002 0.000 0.305 74 F C 0.911 176.734 175.800 0.038 0.000 1.090 74 F CA -0.587 57.442 58.000 0.049 0.000 1.272 74 F CB -0.041 38.980 39.000 0.035 0.000 1.060 74 F HN -0.170 nan 8.300 nan 0.000 0.576 75 F N 3.349 123.337 119.950 0.064 0.000 2.494 75 F HA 0.435 4.961 4.527 -0.001 0.000 0.351 75 F C -0.626 175.082 175.800 -0.154 0.000 1.205 75 F CA -0.286 57.703 58.000 -0.019 0.000 1.125 75 F CB -0.232 38.785 39.000 0.029 0.000 1.268 75 F HN -0.241 nan 8.300 nan 0.000 0.593 76 L N 6.691 127.557 121.223 -0.595 0.000 2.470 76 L HA 0.464 4.803 4.340 -0.001 0.000 0.268 76 L C -1.023 175.336 176.870 -0.852 0.000 0.964 76 L CA -0.726 53.839 54.840 -0.458 0.000 0.839 76 L CB 2.044 44.033 42.059 -0.117 0.000 1.276 76 L HN 0.437 nan 8.230 nan 0.000 0.403 77 H N 1.252 120.229 119.070 -0.154 0.000 2.894 77 H HA 0.587 5.142 4.556 -0.001 0.000 0.367 77 H C -1.212 174.271 175.328 0.259 0.000 1.144 77 H CA -0.618 55.424 56.048 -0.010 0.000 1.180 77 H CB 2.742 32.392 29.762 -0.187 0.000 1.758 77 H HN 0.417 nan 8.280 nan 0.000 0.541 78 T N 3.345 118.207 114.554 0.514 0.000 2.952 78 T HA 0.253 4.602 4.350 -0.001 0.000 0.305 78 T C -0.940 173.806 174.700 0.076 0.000 1.064 78 T CA -0.707 61.620 62.100 0.378 0.000 1.008 78 T CB 1.914 70.904 68.868 0.203 0.000 1.078 78 T HN 0.258 nan 8.240 nan 0.000 0.459 79 L N 2.581 123.640 121.223 -0.273 0.000 2.365 79 L HA 0.701 5.040 4.340 -0.001 0.000 0.273 79 L C -0.974 175.772 176.870 -0.206 0.000 1.000 79 L CA -0.500 54.004 54.840 -0.560 0.000 0.819 79 L CB 1.688 42.932 42.059 -1.359 0.000 1.284 79 L HN 0.767 nan 8.230 nan 0.000 0.418 80 E N 3.530 123.664 120.200 -0.110 0.000 2.246 80 E HA 0.482 4.831 4.350 -0.001 0.000 0.266 80 E C -1.559 175.063 176.600 0.036 0.000 0.880 80 E CA -0.503 55.888 56.400 -0.015 0.000 0.762 80 E CB 3.235 32.934 29.700 -0.001 0.000 1.180 80 E HN 0.419 nan 8.360 nan 0.000 0.416 81 V N 3.321 123.308 119.914 0.122 0.000 2.482 81 V HA 0.397 4.516 4.120 -0.001 0.000 0.295 81 V C -0.366 175.860 176.094 0.221 0.000 1.026 81 V CA -0.380 62.036 62.300 0.193 0.000 0.856 81 V CB 1.495 33.516 31.823 0.330 0.000 1.001 81 V HN 0.778 nan 8.190 nan 0.000 0.424 82 S N 4.122 119.857 115.700 0.059 0.000 2.614 82 S HA 0.281 4.750 4.470 -0.001 0.000 0.265 82 S C 1.134 175.450 174.600 -0.473 0.000 1.303 82 S CA 0.233 58.373 58.200 -0.100 0.000 1.000 82 S CB 1.177 64.333 63.200 -0.074 0.000 0.935 82 S HN 1.008 nan 8.310 nan 0.000 0.551 83 E N 0.050 119.715 120.200 -0.891 0.000 2.209 83 E HA -0.253 4.096 4.350 -0.001 0.000 0.196 83 E C 1.491 177.842 176.600 -0.415 0.000 0.993 83 E CA 1.503 57.202 56.400 -1.168 0.000 0.819 83 E CB -0.236 29.003 29.700 -0.768 0.000 0.745 83 E HN 0.770 nan 8.360 nan 0.000 0.477 84 E N 1.585 121.634 120.200 -0.251 0.000 2.028 84 E HA -0.162 4.187 4.350 -0.001 0.000 0.190 84 E C 1.695 178.243 176.600 -0.086 0.000 0.984 84 E CA 1.675 57.997 56.400 -0.130 0.000 0.800 84 E CB -0.072 29.565 29.700 -0.104 0.000 0.758 84 E HN 0.231 nan 8.360 nan 0.000 0.448 85 D N -0.018 120.343 120.400 -0.065 0.000 2.190 85 D HA -0.197 4.442 4.640 -0.001 0.000 0.200 85 D C 1.703 178.002 176.300 -0.002 0.000 0.992 85 D CA 0.800 54.787 54.000 -0.022 0.000 0.854 85 D CB -0.414 40.397 40.800 0.017 0.000 0.936 85 D HN 0.236 nan 8.370 nan 0.000 0.462 86 F N 1.647 121.505 119.950 -0.153 0.000 2.202 86 F HA -0.191 4.336 4.527 -0.001 0.000 0.301 86 F C 2.397 178.126 175.800 -0.118 0.000 1.082 86 F CA 1.332 59.261 58.000 -0.117 0.000 1.313 86 F CB -0.228 38.718 39.000 -0.092 0.000 1.024 86 F HN -0.093 nan 8.300 nan 0.000 0.495 87 Q N -0.273 119.403 119.800 -0.206 0.000 2.096 87 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 87 Q C 2.307 178.141 176.000 -0.276 0.000 0.982 87 Q CA 2.160 57.807 55.803 -0.260 0.000 0.850 87 Q CB -0.201 28.463 28.738 -0.123 0.000 0.901 87 Q HN 0.426 nan 8.270 nan 0.000 0.422 88 S N 0.749 116.332 115.700 -0.195 0.000 2.359 88 S HA -0.170 4.299 4.470 -0.001 0.000 0.224 88 S C 1.763 176.243 174.600 -0.200 0.000 1.035 88 S CA 1.193 59.300 58.200 -0.156 0.000 1.018 88 S CB -0.419 62.724 63.200 -0.096 0.000 0.876 88 S HN 0.369 nan 8.310 nan 0.000 0.448 89 L N 2.136 123.208 121.223 -0.251 0.000 2.012 89 L HA -0.053 4.286 4.340 -0.001 0.000 0.210 89 L C 2.183 178.823 176.870 -0.384 0.000 1.073 89 L CA 1.879 56.566 54.840 -0.256 0.000 0.748 89 L CB -0.685 41.246 42.059 -0.214 0.000 0.891 89 L HN 0.175 nan 8.230 nan 0.000 0.431 90 K N -0.749 119.240 120.400 -0.685 0.000 2.044 90 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 90 K C 1.915 178.333 176.600 -0.304 0.000 1.049 90 K CA 1.847 57.757 56.287 -0.628 0.000 0.927 90 K CB -0.098 31.927 32.500 -0.793 0.000 0.713 90 K HN 0.416 nan 8.250 nan 0.000 0.443 91 N N 1.258 119.808 118.700 -0.249 0.000 2.106 91 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 91 N C 1.297 176.740 175.510 -0.111 0.000 1.029 91 N CA 1.578 54.539 53.050 -0.149 0.000 0.848 91 N CB -0.517 37.896 38.487 -0.123 0.000 1.007 91 N HN 0.262 nan 8.380 nan 0.000 0.423 92 D N 0.691 121.024 120.400 -0.113 0.000 2.178 92 D HA -0.073 4.567 4.640 -0.001 0.000 0.202 92 D C 0.999 177.265 176.300 -0.057 0.000 0.974 92 D CA 0.979 54.935 54.000 -0.072 0.000 0.841 92 D CB -0.036 40.728 40.800 -0.060 0.000 0.953 92 D HN 0.385 nan 8.370 nan 0.000 0.478 93 Q N -0.850 118.908 119.800 -0.070 0.000 2.172 93 Q HA 0.303 4.642 4.340 -0.001 0.000 0.217 93 Q C 0.611 176.589 176.000 -0.037 0.000 0.832 93 Q CA 0.033 55.814 55.803 -0.036 0.000 1.010 93 Q CB 1.240 29.978 28.738 -0.001 0.000 1.133 93 Q HN 0.198 nan 8.270 nan 0.000 0.489 94 G N 1.937 110.703 108.800 -0.056 0.000 2.283 94 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.280 94 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.280 94 G C 0.150 175.033 174.900 -0.029 0.000 1.029 94 G CA 0.134 45.208 45.100 -0.043 0.000 0.840 94 G HN 0.397 nan 8.290 nan 0.000 0.505 95 I N -0.264 120.277 120.570 -0.049 0.000 2.588 95 I HA 0.126 4.295 4.170 -0.001 0.000 0.283 95 I C 1.709 177.831 176.117 0.008 0.000 1.119 95 I CA -0.154 61.143 61.300 -0.005 0.000 1.419 95 I CB 0.935 38.913 38.000 -0.036 0.000 1.394 95 I HN 0.034 nan 8.210 nan 0.000 0.562 96 L N 7.070 128.327 121.223 0.056 0.000 2.640 96 L HA 0.157 4.496 4.340 -0.001 0.000 0.230 96 L C 0.304 177.228 176.870 0.090 0.000 1.123 96 L CA -0.124 54.750 54.840 0.056 0.000 0.900 96 L CB -0.061 42.028 42.059 0.049 0.000 1.146 96 L HN 0.512 nan 8.230 nan 0.000 0.484 97 V N -3.717 116.283 119.914 0.143 0.000 3.093 97 V HA 0.538 4.658 4.120 -0.001 0.000 0.320 97 V C -0.527 175.712 176.094 0.242 0.000 1.093 97 V CA -1.075 61.325 62.300 0.166 0.000 1.016 97 V CB 1.647 33.571 31.823 0.168 0.000 1.096 97 V HN 0.151 nan 8.190 nan 0.000 0.452 98 D N 0.330 120.844 120.400 0.190 0.000 2.383 98 D HA 0.163 4.802 4.640 -0.001 0.000 0.248 98 D C 0.684 177.036 176.300 0.088 0.000 1.170 98 D CA -0.680 53.453 54.000 0.220 0.000 0.977 98 D CB 0.450 41.335 40.800 0.142 0.000 1.120 98 D HN 0.450 nan 8.370 nan 0.000 0.481 99 F N 0.691 120.500 119.950 -0.235 0.000 2.154 99 F HA -0.160 4.366 4.527 -0.002 0.000 0.301 99 F C 2.247 177.873 175.800 -0.289 0.000 1.087 99 F CA 2.042 59.618 58.000 -0.707 0.000 1.274 99 F CB -0.527 38.184 39.000 -0.482 0.000 1.009 99 F HN 0.460 nan 8.300 nan 0.000 0.485 100 A N -1.452 121.304 122.820 -0.107 0.000 2.014 100 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 100 A C 2.242 179.752 177.584 -0.123 0.000 1.163 100 A CA 1.635 53.594 52.037 -0.130 0.000 0.652 100 A CB -0.789 18.202 19.000 -0.014 0.000 0.808 100 A HN 0.363 nan 8.150 nan 0.000 0.449 101 S N -1.271 114.394 115.700 -0.058 0.000 2.524 101 S HA 0.094 4.563 4.470 -0.001 0.000 0.216 101 S C 1.339 175.952 174.600 0.022 0.000 0.987 101 S CA 0.007 58.200 58.200 -0.010 0.000 0.909 101 S CB -0.357 62.866 63.200 0.039 0.000 0.781 101 S HN 0.547 nan 8.310 nan 0.000 0.521 102 F N 3.898 123.716 119.950 -0.220 0.000 2.043 102 F HA -0.093 4.434 4.527 -0.001 0.000 0.297 102 F C -1.208 174.490 175.800 -0.170 0.000 1.118 102 F CA 1.140 59.021 58.000 -0.198 0.000 1.202 102 F CB -1.740 36.998 39.000 -0.436 0.000 0.965 102 F HN 0.142 nan 8.300 nan 0.000 0.482 103 P HA -0.102 nan 4.420 nan 0.000 0.215 103 P C 1.837 178.972 177.300 -0.274 0.000 1.153 103 P CA 2.331 65.189 63.100 -0.403 0.000 0.853 103 P CB -0.605 30.920 31.700 -0.292 0.000 0.788 104 G N 0.247 108.949 108.800 -0.164 0.000 2.469 104 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 104 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 104 G C 1.518 176.356 174.900 -0.103 0.000 1.136 104 G CA 0.883 45.921 45.100 -0.103 0.000 0.759 104 G HN 0.203 nan 8.290 nan 0.000 0.562 105 K N 0.403 120.752 120.400 -0.084 0.000 2.103 105 K HA 0.127 4.446 4.320 -0.001 0.000 0.204 105 K C 2.434 178.969 176.600 -0.110 0.000 1.052 105 K CA 0.436 56.697 56.287 -0.042 0.000 0.945 105 K CB -0.543 32.001 32.500 0.072 0.000 0.722 105 K HN 0.421 nan 8.250 nan 0.000 0.443 106 I N 1.015 121.446 120.570 -0.232 0.000 2.208 106 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 106 I C 2.300 178.234 176.117 -0.305 0.000 1.097 106 I CA 1.165 62.300 61.300 -0.274 0.000 1.363 106 I CB -0.342 37.400 38.000 -0.431 0.000 1.051 106 I HN 0.013 nan 8.210 nan 0.000 0.413 107 I N 0.042 120.406 120.570 -0.344 0.000 2.226 107 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 107 I C 2.666 178.645 176.117 -0.231 0.000 1.100 107 I CA 1.309 62.370 61.300 -0.399 0.000 1.374 107 I CB -0.317 37.539 38.000 -0.240 0.000 1.057 107 I HN 0.148 nan 8.210 nan 0.000 0.413 108 S N 0.712 116.318 115.700 -0.156 0.000 2.368 108 S HA -0.115 4.354 4.470 -0.001 0.000 0.225 108 S C 1.986 176.477 174.600 -0.182 0.000 1.030 108 S CA 1.220 59.342 58.200 -0.130 0.000 0.999 108 S CB -0.274 62.868 63.200 -0.095 0.000 0.844 108 S HN 0.319 nan 8.310 nan 0.000 0.459 109 L N 0.843 121.960 121.223 -0.175 0.000 2.056 109 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 109 L C 2.185 178.944 176.870 -0.185 0.000 1.078 109 L CA 0.953 55.675 54.840 -0.197 0.000 0.749 109 L CB -0.498 41.519 42.059 -0.070 0.000 0.901 109 L HN 0.295 nan 8.230 nan 0.000 0.433 110 L N -0.399 120.706 121.223 -0.197 0.000 2.083 110 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 110 L C 2.594 179.393 176.870 -0.118 0.000 1.083 110 L CA 1.338 56.055 54.840 -0.204 0.000 0.752 110 L CB -0.416 41.396 42.059 -0.411 0.000 0.899 110 L HN 0.327 nan 8.230 nan 0.000 0.433 111 E N 0.462 120.601 120.200 -0.102 0.000 2.106 111 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 111 E C 2.110 178.655 176.600 -0.093 0.000 0.984 111 E CA 0.980 57.351 56.400 -0.049 0.000 0.806 111 E CB 0.162 29.845 29.700 -0.028 0.000 0.750 111 E HN 0.362 nan 8.360 nan 0.000 0.458 112 K N -0.093 120.192 120.400 -0.192 0.000 2.103 112 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 112 K C 2.258 178.802 176.600 -0.095 0.000 1.048 112 K CA 1.446 57.579 56.287 -0.258 0.000 0.930 112 K CB -0.177 31.902 32.500 -0.702 0.000 0.716 112 K HN 0.294 nan 8.250 nan 0.000 0.444 113 C N 0.694 119.963 119.300 -0.051 0.000 2.446 113 C HA -0.039 4.420 4.460 -0.001 0.000 0.277 113 C C 2.525 177.538 174.990 0.038 0.000 1.275 113 C CA 0.261 59.302 59.018 0.039 0.000 1.727 113 C CB -0.651 27.115 27.740 0.043 0.000 2.010 113 C HN 0.405 nan 8.230 nan 0.000 0.486 114 I N 0.795 121.374 120.570 0.015 0.000 2.163 114 I HA -0.218 3.951 4.170 -0.001 0.000 0.243 114 I C 2.098 178.227 176.117 0.020 0.000 1.085 114 I CA 1.699 63.014 61.300 0.024 0.000 1.347 114 I CB -0.314 37.703 38.000 0.028 0.000 1.044 114 I HN 0.325 nan 8.210 nan 0.000 0.408 115 L N 0.407 121.634 121.223 0.008 0.000 2.591 115 L HA 0.187 4.526 4.340 -0.001 0.000 0.228 115 L C 1.252 178.136 176.870 0.024 0.000 1.133 115 L CA -0.538 54.307 54.840 0.008 0.000 0.880 115 L CB -0.425 41.629 42.059 -0.008 0.000 1.033 115 L HN 0.122 nan 8.230 nan 0.000 0.450 116 A N 0.607 123.453 122.820 0.043 0.000 2.483 116 A HA 0.276 4.595 4.320 -0.001 0.000 0.238 116 A C 0.008 177.625 177.584 0.055 0.000 1.070 116 A CA 0.283 52.361 52.037 0.068 0.000 0.770 116 A CB 0.238 19.299 19.000 0.103 0.000 1.008 116 A HN 0.355 nan 8.150 nan 0.000 0.497 117 Q N 1.523 121.354 119.800 0.052 0.000 2.387 117 Q HA 0.328 4.667 4.340 -0.001 0.000 0.273 117 Q C -2.011 174.013 176.000 0.041 0.000 1.089 117 Q CA -1.930 53.898 55.803 0.041 0.000 0.824 117 Q CB 1.855 30.611 28.738 0.031 0.000 1.367 117 Q HN 0.441 nan 8.270 nan 0.000 0.443 118 P HA -0.160 nan 4.420 nan 0.000 0.217 118 P C 0.881 178.195 177.300 0.023 0.000 1.148 118 P CA 1.336 64.456 63.100 0.032 0.000 0.828 118 P CB 0.159 31.877 31.700 0.030 0.000 0.783 119 G N -1.458 107.355 108.800 0.022 0.000 2.985 119 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.209 119 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.209 119 G C 0.100 175.012 174.900 0.019 0.000 1.165 119 G CA -0.106 45.005 45.100 0.018 0.000 0.776 119 G HN 0.169 nan 8.290 nan 0.000 0.541 120 D N 0.423 120.838 120.400 0.025 0.000 2.443 120 D HA 0.338 4.977 4.640 -0.001 0.000 0.239 120 D C -0.120 176.191 176.300 0.018 0.000 1.136 120 D CA 0.769 54.788 54.000 0.031 0.000 0.879 120 D CB 1.401 42.232 40.800 0.051 0.000 1.195 120 D HN -0.008 nan 8.370 nan 0.000 0.443 121 S N 1.545 117.258 115.700 0.022 0.000 2.680 121 S HA 0.361 4.830 4.470 -0.001 0.000 0.262 121 S C -2.600 172.013 174.600 0.023 0.000 1.138 121 S CA -1.135 57.072 58.200 0.010 0.000 1.072 121 S CB 0.692 63.899 63.200 0.011 0.000 1.097 121 S HN 0.243 nan 8.310 nan 0.000 0.468 122 P HA 0.453 nan 4.420 nan 0.000 0.276 122 P C -0.951 176.319 177.300 -0.051 0.000 1.252 122 P CA -0.673 62.398 63.100 -0.048 0.000 0.802 122 P CB 0.614 32.255 31.700 -0.098 0.000 1.035 123 R N 0.736 121.155 120.500 -0.134 0.000 2.534 123 R HA 0.499 4.838 4.340 -0.001 0.000 0.301 123 R C -1.178 174.998 176.300 -0.207 0.000 0.961 123 R CA -0.567 55.490 56.100 -0.072 0.000 0.871 123 R CB 0.649 30.925 30.300 -0.040 0.000 1.170 123 R HN 0.258 nan 8.270 nan 0.000 0.446 124 F N 2.961 122.866 119.950 -0.074 0.000 2.399 124 F HA 0.328 4.854 4.527 -0.002 0.000 0.334 124 F C 0.136 175.892 175.800 -0.074 0.000 1.097 124 F CA 0.138 58.073 58.000 -0.109 0.000 1.076 124 F CB 1.807 40.724 39.000 -0.139 0.000 1.162 124 F HN 0.495 nan 8.300 nan 0.000 0.495 125 Q N 2.020 121.857 119.800 0.062 0.000 2.391 125 Q HA 0.805 5.144 4.340 -0.001 0.000 0.279 125 Q C -2.028 173.978 176.000 0.011 0.000 1.028 125 Q CA -1.348 54.484 55.803 0.047 0.000 0.836 125 Q CB 1.978 30.675 28.738 -0.069 0.000 1.414 125 Q HN 0.706 nan 8.270 nan 0.000 0.397 126 A N 1.887 124.757 122.820 0.084 0.000 2.301 126 A HA 0.722 5.042 4.320 -0.001 0.000 0.312 126 A C -0.655 176.961 177.584 0.053 0.000 1.182 126 A CA -0.538 51.503 52.037 0.007 0.000 0.826 126 A CB 1.150 20.272 19.000 0.203 0.000 1.134 126 A HN 0.500 nan 8.150 nan 0.000 0.501 127 V N 2.612 122.437 119.914 -0.148 0.000 2.709 127 V HA 0.552 4.671 4.120 -0.001 0.000 0.308 127 V C -0.995 175.092 176.094 -0.013 0.000 1.062 127 V CA -0.512 61.772 62.300 -0.026 0.000 0.901 127 V CB 1.637 33.410 31.823 -0.084 0.000 1.003 127 V HN 0.834 nan 8.190 nan 0.000 0.425 128 L N 3.707 125.004 121.223 0.123 0.000 2.372 128 L HA 0.712 5.051 4.340 -0.001 0.000 0.274 128 L C -0.156 176.751 176.870 0.062 0.000 0.988 128 L CA 0.374 55.293 54.840 0.132 0.000 0.833 128 L CB 2.019 44.179 42.059 0.169 0.000 1.236 128 L HN 0.732 nan 8.230 nan 0.000 0.410 129 T N 6.568 121.143 114.554 0.034 0.000 2.753 129 T HA 0.568 4.917 4.350 -0.001 0.000 0.297 129 T C 0.064 174.769 174.700 0.008 0.000 0.981 129 T CA -0.063 62.053 62.100 0.027 0.000 0.956 129 T CB 0.285 69.169 68.868 0.026 0.000 0.936 129 T HN 0.384 nan 8.240 nan 0.000 0.463 130 I N 4.005 124.580 120.570 0.009 0.000 2.359 130 I HA 0.544 4.713 4.170 -0.001 0.000 0.294 130 I C 0.631 176.764 176.117 0.027 0.000 0.987 130 I CA -0.738 60.558 61.300 -0.006 0.000 1.225 130 I CB 1.225 39.226 38.000 0.001 0.000 1.366 130 I HN 0.396 nan 8.210 nan 0.000 0.466 131 R N 2.747 123.267 120.500 0.033 0.000 2.885 131 R HA 0.529 4.868 4.340 -0.001 0.000 0.260 131 R C -0.273 176.054 176.300 0.046 0.000 1.107 131 R CA -1.095 55.028 56.100 0.039 0.000 0.978 131 R CB 1.251 31.573 30.300 0.036 0.000 1.227 131 R HN 0.733 nan 8.270 nan 0.000 0.473 132 G N -0.426 108.398 108.800 0.040 0.000 2.313 132 G HA2 0.323 4.282 3.960 -0.001 0.000 0.250 132 G HA3 0.323 4.282 3.960 -0.001 0.000 0.250 132 G C 0.925 175.851 174.900 0.044 0.000 1.281 132 G CA 0.666 45.789 45.100 0.039 0.000 0.917 132 G HN 0.816 nan 8.290 nan 0.000 0.501 133 G N 1.404 110.233 108.800 0.049 0.000 2.196 133 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.268 133 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.268 133 G C 0.276 175.216 174.900 0.068 0.000 0.975 133 G CA 1.245 46.376 45.100 0.051 0.000 0.648 133 G HN 1.577 nan 8.290 nan 0.000 0.538 134 E N -1.580 118.666 120.200 0.076 0.000 2.396 134 E HA 0.635 4.984 4.350 -0.001 0.000 0.280 134 E C -0.590 176.062 176.600 0.085 0.000 1.065 134 E CA -0.420 56.036 56.400 0.093 0.000 0.831 134 E CB 1.199 30.945 29.700 0.078 0.000 1.272 134 E HN 0.952 nan 8.360 nan 0.000 0.443 135 S N -0.058 115.706 115.700 0.106 0.000 2.607 135 S HA 0.726 5.195 4.470 -0.001 0.000 0.273 135 S C -1.184 173.499 174.600 0.138 0.000 1.148 135 S CA -0.779 57.459 58.200 0.064 0.000 0.833 135 S CB 1.758 64.911 63.200 -0.077 0.000 1.130 135 S HN 0.461 nan 8.310 nan 0.000 0.470 136 V N 2.075 122.060 119.914 0.118 0.000 2.487 136 V HA 0.597 4.716 4.120 -0.001 0.000 0.298 136 V C -1.167 175.049 176.094 0.203 0.000 1.028 136 V CA -0.580 61.830 62.300 0.182 0.000 0.860 136 V CB 1.280 33.172 31.823 0.115 0.000 0.991 136 V HN 0.868 nan 8.190 nan 0.000 0.427 137 F N 6.241 126.290 119.950 0.166 0.000 2.421 137 F HA 0.749 5.275 4.527 -0.002 0.000 0.337 137 F C 0.045 175.941 175.800 0.160 0.000 1.105 137 F CA -0.506 57.563 58.000 0.116 0.000 1.049 137 F CB 1.076 40.130 39.000 0.090 0.000 1.139 137 F HN 0.566 nan 8.300 nan 0.000 0.479 138 K N 6.071 126.042 120.400 -0.715 0.000 2.508 138 K HA 0.661 4.980 4.320 -0.001 0.000 0.260 138 K C -1.946 174.240 176.600 -0.690 0.000 0.949 138 K CA -0.875 55.114 56.287 -0.497 0.000 0.834 138 K CB 2.358 34.748 32.500 -0.183 0.000 1.365 138 K HN 0.650 nan 8.250 nan 0.000 0.437 139 I N 2.571 122.946 120.570 -0.325 0.000 2.389 139 I HA 0.311 4.480 4.170 -0.001 0.000 0.288 139 I C -0.391 175.716 176.117 -0.017 0.000 0.999 139 I CA -1.152 60.054 61.300 -0.155 0.000 1.129 139 I CB 1.928 39.922 38.000 -0.010 0.000 1.288 139 I HN 0.569 nan 8.210 nan 0.000 0.444 140 V N 2.870 122.748 119.914 -0.060 0.000 2.960 140 V HA 0.675 4.794 4.120 -0.001 0.000 0.315 140 V C -0.535 175.416 176.094 -0.239 0.000 1.087 140 V CA -0.655 61.601 62.300 -0.072 0.000 0.982 140 V CB 1.899 33.656 31.823 -0.111 0.000 1.039 140 V HN 0.866 nan 8.190 nan 0.000 0.437 141 E N 2.774 122.786 120.200 -0.313 0.000 2.191 141 E HA 0.679 5.028 4.350 -0.001 0.000 0.274 141 E C -1.376 175.032 176.600 -0.320 0.000 0.948 141 E CA -0.969 55.055 56.400 -0.628 0.000 0.802 141 E CB 2.299 31.510 29.700 -0.815 0.000 1.137 141 E HN 0.759 nan 8.360 nan 0.000 0.397 142 I N 4.043 124.435 120.570 -0.297 0.000 2.411 142 I HA 0.258 4.427 4.170 -0.001 0.000 0.284 142 I C -0.615 175.422 176.117 -0.134 0.000 1.012 142 I CA -0.842 60.351 61.300 -0.178 0.000 1.119 142 I CB 0.924 38.834 38.000 -0.150 0.000 1.261 142 I HN 0.626 nan 8.210 nan 0.000 0.448 143 N N 3.865 122.513 118.700 -0.087 0.000 2.813 143 N HA 0.236 4.975 4.740 -0.001 0.000 0.320 143 N C 0.534 176.053 175.510 0.016 0.000 1.315 143 N CA -0.734 52.299 53.050 -0.028 0.000 0.871 143 N CB 0.320 38.808 38.487 0.003 0.000 1.241 143 N HN 0.468 nan 8.380 nan 0.000 0.602 144 D N -1.573 118.859 120.400 0.054 0.000 2.310 144 D HA -0.156 4.483 4.640 -0.001 0.000 0.212 144 D C 0.796 177.189 176.300 0.155 0.000 0.965 144 D CA 0.754 54.798 54.000 0.073 0.000 0.879 144 D CB -0.203 40.629 40.800 0.054 0.000 0.921 144 D HN 0.392 nan 8.370 nan 0.000 0.510 145 F N 1.828 121.761 119.950 -0.028 0.000 2.419 145 F HA 0.250 4.776 4.527 -0.002 0.000 0.283 145 F C 0.415 176.197 175.800 -0.030 0.000 1.044 145 F CA 0.491 58.475 58.000 -0.025 0.000 1.376 145 F CB 0.203 39.190 39.000 -0.022 0.000 1.131 145 F HN -0.011 nan 8.300 nan 0.000 0.585 146 K N -0.537 119.760 120.400 -0.172 0.000 2.617 146 K HA 0.308 4.627 4.320 -0.001 0.000 0.293 146 K C -1.406 175.075 176.600 -0.199 0.000 1.034 146 K CA -0.959 55.124 56.287 -0.339 0.000 0.884 146 K CB 1.426 33.524 32.500 -0.671 0.000 1.541 146 K HN 0.057 nan 8.250 nan 0.000 0.409 147 Q N 1.317 121.002 119.800 -0.192 0.000 2.271 147 Q HA 0.582 4.921 4.340 -0.001 0.000 0.258 147 Q C -1.462 174.454 176.000 -0.140 0.000 0.936 147 Q CA -1.009 54.703 55.803 -0.152 0.000 0.909 147 Q CB 1.138 29.795 28.738 -0.134 0.000 1.253 147 Q HN 0.606 nan 8.270 nan 0.000 0.440 148 L N 2.344 123.503 121.223 -0.106 0.000 2.455 148 L HA 0.773 5.112 4.340 -0.001 0.000 0.264 148 L C -2.863 174.005 176.870 -0.005 0.000 0.968 148 L CA -2.090 52.708 54.840 -0.071 0.000 0.827 148 L CB 2.207 44.220 42.059 -0.077 0.000 1.317 148 L HN 0.438 nan 8.230 nan 0.000 0.407 149 P HA 0.233 nan 4.420 nan 0.000 0.280 149 P C -0.508 176.853 177.300 0.101 0.000 1.244 149 P CA 0.015 63.144 63.100 0.048 0.000 0.784 149 P CB 0.844 32.550 31.700 0.009 0.000 0.913 150 H N 2.167 121.260 119.070 0.038 0.000 2.520 150 H HA 0.321 4.877 4.556 -0.001 0.000 0.279 150 H C 0.715 176.105 175.328 0.104 0.000 0.990 150 H CA 0.363 56.471 56.048 0.099 0.000 1.288 150 H CB 0.965 30.846 29.762 0.198 0.000 1.446 150 H HN 0.330 nan 8.280 nan 0.000 0.538 151 I N 0.528 121.222 120.570 0.207 0.000 2.842 151 I HA 0.163 4.332 4.170 -0.001 0.000 0.297 151 I C -1.281 174.922 176.117 0.143 0.000 1.380 151 I CA -0.326 61.088 61.300 0.190 0.000 1.018 151 I CB 2.625 40.774 38.000 0.249 0.000 1.311 151 I HN -0.157 nan 8.210 nan 0.000 0.439 152 T N 7.213 121.869 114.554 0.169 0.000 2.921 152 T HA 0.654 5.004 4.350 -0.001 0.000 0.297 152 T C -1.017 173.825 174.700 0.236 0.000 1.013 152 T CA -0.452 61.742 62.100 0.156 0.000 0.990 152 T CB 1.482 70.407 68.868 0.095 0.000 1.023 152 T HN 0.324 nan 8.240 nan 0.000 0.447 153 L N 1.973 123.391 121.223 0.325 0.000 2.455 153 L HA 0.786 5.125 4.340 -0.001 0.000 0.264 153 L C -0.247 176.856 176.870 0.388 0.000 0.968 153 L CA -1.305 53.754 54.840 0.365 0.000 0.827 153 L CB 1.999 44.362 42.059 0.506 0.000 1.317 153 L HN 0.732 nan 8.230 nan 0.000 0.407 154 A N 2.625 125.577 122.820 0.219 0.000 2.289 154 A HA 0.778 5.097 4.320 -0.001 0.000 0.298 154 A C -1.127 176.536 177.584 0.132 0.000 1.208 154 A CA -0.048 52.109 52.037 0.200 0.000 0.845 154 A CB 0.134 19.199 19.000 0.109 0.000 1.125 154 A HN 0.462 nan 8.150 nan 0.000 0.517 155 F N 1.692 121.702 119.950 0.099 0.000 2.556 155 F HA 0.655 5.182 4.527 -0.001 0.000 0.327 155 F C 0.765 176.616 175.800 0.085 0.000 1.059 155 F CA -0.477 57.576 58.000 0.088 0.000 0.953 155 F CB 1.682 40.722 39.000 0.066 0.000 1.227 155 F HN 0.657 nan 8.300 nan 0.000 0.478 156 R N 3.332 123.990 120.500 0.263 0.000 2.778 156 R HA 0.551 4.890 4.340 -0.001 0.000 0.277 156 R C -3.299 173.134 176.300 0.222 0.000 0.977 156 R CA -1.988 54.226 56.100 0.190 0.000 0.950 156 R CB 1.777 32.136 30.300 0.100 0.000 1.165 156 R HN 0.259 nan 8.270 nan 0.000 0.474 157 P HA 0.220 nan 4.420 nan 0.000 0.271 157 P C 0.188 177.483 177.300 -0.009 0.000 1.218 157 P CA 0.788 63.911 63.100 0.040 0.000 0.780 157 P CB 0.654 32.367 31.700 0.023 0.000 0.901 158 G N 2.199 110.945 108.800 -0.090 0.000 2.582 158 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.222 158 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.222 158 G C -0.786 174.134 174.900 0.033 0.000 1.311 158 G CA -0.719 44.366 45.100 -0.026 0.000 0.915 158 G HN 0.589 nan 8.290 nan 0.000 0.528 159 N N 0.000 118.693 118.700 -0.011 0.000 1.763 159 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 159 N CA 0.000 52.985 53.050 -0.108 0.000 0.885 159 N CB 0.000 38.376 38.487 -0.185 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667