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 1m7h_1_B DATA FIRST_RESID 6 DATA SEQUENCE TFHASALTRS ERTELRNQRG LTIWLTGLSA SGKSTLAVEL EHQLVRDRRV DATA SEQUENCE HAYRLDGDNI RFGLNKDLGF SEADRNENIR RIAEVAKLFA DSNSIAITSF DATA SEQUENCE ISPYRKDRDT ARQLHEVXXX XXXTGLPFVE VYVDVPVEVA EQRDPKGLYK DATA SEQUENCE KAREGVIKEF TGISAPYEAP ANPEVHVKNY ELPVQDAVKQ IIDYLDTKGY DATA SEQUENCE LPAKKE 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.718 174.700 0.029 0.000 1.109 6 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 6 T CB 0.000 68.877 68.868 0.015 0.000 0.612 7 F N -1.217 118.649 119.950 -0.139 0.000 2.711 7 F HA 0.741 5.269 4.527 0.001 0.000 0.313 7 F C -0.954 174.722 175.800 -0.207 0.000 1.141 7 F CA -1.447 56.463 58.000 -0.149 0.000 0.941 7 F CB 0.841 39.818 39.000 -0.038 0.000 1.349 7 F HN 0.092 nan 8.300 nan 0.000 0.464 8 H N 1.615 120.793 119.070 0.180 0.000 2.668 8 H HA 0.515 5.072 4.556 0.000 0.000 0.303 8 H C 0.344 175.758 175.328 0.143 0.000 1.074 8 H CA 0.365 56.447 56.048 0.055 0.000 1.406 8 H CB 1.803 31.611 29.762 0.076 0.000 1.442 8 H HN 0.924 nan 8.280 nan 0.000 0.482 9 A N 3.471 126.321 122.820 0.050 0.000 2.081 9 A HA 0.048 4.368 4.320 0.001 0.000 0.214 9 A C 0.904 178.555 177.584 0.111 0.000 1.158 9 A CA 0.162 52.266 52.037 0.112 0.000 0.724 9 A CB 0.381 19.362 19.000 -0.032 0.000 0.826 9 A HN 0.456 nan 8.150 nan 0.000 0.463 10 S N 0.202 115.959 115.700 0.094 0.000 2.489 10 S HA 0.628 5.098 4.470 0.001 0.000 0.291 10 S C 0.214 174.848 174.600 0.058 0.000 1.151 10 S CA -0.306 57.933 58.200 0.064 0.000 1.082 10 S CB 1.475 64.700 63.200 0.042 0.000 1.019 10 S HN 0.642 nan 8.310 nan 0.000 0.492 11 A N 2.865 125.702 122.820 0.029 0.000 2.425 11 A HA 0.423 4.743 4.320 0.001 0.000 0.242 11 A C 0.286 177.855 177.584 -0.026 0.000 1.077 11 A CA -0.434 51.603 52.037 0.001 0.000 0.781 11 A CB -0.141 18.856 19.000 -0.005 0.000 1.020 11 A HN 0.869 nan 8.150 nan 0.000 0.494 12 L N 1.432 122.620 121.223 -0.057 0.000 2.593 12 L HA 0.047 4.388 4.340 0.001 0.000 0.287 12 L C 1.442 178.287 176.870 -0.042 0.000 1.243 12 L CA 0.439 55.236 54.840 -0.071 0.000 0.890 12 L CB 0.148 42.159 42.059 -0.080 0.000 1.134 12 L HN 0.974 nan 8.230 nan 0.000 0.502 13 T N 0.116 114.650 114.554 -0.034 0.000 2.902 13 T HA 0.284 4.635 4.350 0.001 0.000 0.280 13 T C 1.126 175.815 174.700 -0.019 0.000 0.992 13 T CA -0.738 61.350 62.100 -0.020 0.000 1.015 13 T CB 1.388 70.249 68.868 -0.010 0.000 1.044 13 T HN 0.554 nan 8.240 nan 0.000 0.520 14 R N 0.235 120.729 120.500 -0.010 0.000 2.083 14 R HA -0.100 4.240 4.340 0.001 0.000 0.237 14 R C 2.835 179.135 176.300 0.000 0.000 1.137 14 R CA 1.647 57.744 56.100 -0.005 0.000 0.951 14 R CB -0.758 29.545 30.300 0.005 0.000 0.851 14 R HN 0.806 nan 8.270 nan 0.000 0.434 15 S N 0.662 116.364 115.700 0.003 0.000 2.374 15 S HA -0.207 4.263 4.470 0.001 0.000 0.227 15 S C 1.647 176.248 174.600 0.001 0.000 1.037 15 S CA 1.665 59.870 58.200 0.007 0.000 1.024 15 S CB -0.058 63.147 63.200 0.008 0.000 0.861 15 S HN 0.374 nan 8.310 nan 0.000 0.456 16 E N 0.268 120.463 120.200 -0.008 0.000 2.072 16 E HA -0.073 4.277 4.350 0.001 0.000 0.190 16 E C 2.458 179.046 176.600 -0.020 0.000 0.982 16 E CA 0.697 57.087 56.400 -0.016 0.000 0.803 16 E CB -0.212 29.470 29.700 -0.029 0.000 0.755 16 E HN 0.463 nan 8.360 nan 0.000 0.453 17 R N 0.682 121.168 120.500 -0.024 0.000 2.096 17 R HA -0.107 4.233 4.340 0.001 0.000 0.235 17 R C 2.045 178.338 176.300 -0.012 0.000 1.127 17 R CA 1.573 57.656 56.100 -0.027 0.000 0.968 17 R CB -0.084 30.195 30.300 -0.034 0.000 0.861 17 R HN 0.095 nan 8.270 nan 0.000 0.440 18 T N 0.802 115.355 114.554 -0.001 0.000 2.737 18 T HA -0.117 4.233 4.350 0.001 0.000 0.265 18 T C 1.369 176.078 174.700 0.014 0.000 1.038 18 T CA 1.580 63.687 62.100 0.012 0.000 1.144 18 T CB -0.101 68.780 68.868 0.021 0.000 0.866 18 T HN 0.438 nan 8.240 nan 0.000 0.434 19 E N 0.932 121.137 120.200 0.009 0.000 2.012 19 E HA -0.090 4.260 4.350 0.001 0.000 0.197 19 E C 2.249 178.854 176.600 0.008 0.000 1.007 19 E CA 0.859 57.265 56.400 0.010 0.000 0.816 19 E CB -0.254 29.450 29.700 0.006 0.000 0.762 19 E HN 0.202 nan 8.360 nan 0.000 0.451 20 L N 0.731 121.953 121.223 -0.000 0.000 2.079 20 L HA -0.166 4.175 4.340 0.001 0.000 0.210 20 L C 2.225 179.097 176.870 0.003 0.000 1.081 20 L CA 1.578 56.417 54.840 -0.002 0.000 0.752 20 L CB -0.871 41.179 42.059 -0.015 0.000 0.896 20 L HN 0.164 nan 8.230 nan 0.000 0.433 21 R N -0.465 120.037 120.500 0.003 0.000 2.280 21 R HA -0.005 4.335 4.340 0.001 0.000 0.195 21 R C 0.526 176.842 176.300 0.027 0.000 0.935 21 R CA 0.135 56.242 56.100 0.011 0.000 1.033 21 R CB -0.536 29.765 30.300 0.001 0.000 0.964 21 R HN 0.304 nan 8.270 nan 0.000 0.489 22 N N 1.648 120.363 118.700 0.026 0.000 2.735 22 N HA -0.221 4.520 4.740 0.001 0.000 0.248 22 N C -0.981 174.555 175.510 0.043 0.000 1.083 22 N CA 1.304 54.373 53.050 0.032 0.000 0.703 22 N CB -0.708 37.798 38.487 0.031 0.000 1.005 22 N HN 0.634 nan 8.380 nan 0.000 0.550 23 Q N -1.763 118.065 119.800 0.046 0.000 2.647 23 Q HA 0.411 4.752 4.340 0.001 0.000 0.283 23 Q C -1.320 174.716 176.000 0.059 0.000 0.943 23 Q CA -1.133 54.705 55.803 0.060 0.000 0.813 23 Q CB 0.963 29.744 28.738 0.072 0.000 1.477 23 Q HN 0.194 nan 8.270 nan 0.000 0.393 24 R N -0.029 120.514 120.500 0.073 0.000 2.596 24 R HA 0.734 5.074 4.340 0.001 0.000 0.267 24 R C -0.051 176.282 176.300 0.055 0.000 1.026 24 R CA -0.295 55.845 56.100 0.068 0.000 1.087 24 R CB 1.548 31.907 30.300 0.098 0.000 1.132 24 R HN 0.738 nan 8.270 nan 0.000 0.531 25 G N 1.080 109.906 108.800 0.044 0.000 2.400 25 G HA2 0.661 4.622 3.960 0.001 0.000 0.333 25 G HA3 0.661 4.622 3.960 0.001 0.000 0.333 25 G C -0.956 173.960 174.900 0.026 0.000 1.143 25 G CA -0.617 44.516 45.100 0.055 0.000 0.914 25 G HN 0.524 nan 8.290 nan 0.000 0.480 26 L N -1.891 119.356 121.223 0.040 0.000 3.020 26 L HA 0.804 5.144 4.340 0.001 0.000 0.273 26 L C -0.772 176.133 176.870 0.058 0.000 1.018 26 L CA -1.075 53.763 54.840 -0.003 0.000 0.950 26 L CB 1.561 43.474 42.059 -0.243 0.000 1.510 26 L HN 0.395 nan 8.230 nan 0.000 0.404 27 T N 1.515 116.083 114.554 0.025 0.000 2.812 27 T HA 0.688 5.038 4.350 0.001 0.000 0.282 27 T C -0.509 174.079 174.700 -0.186 0.000 0.990 27 T CA -0.117 61.975 62.100 -0.014 0.000 0.960 27 T CB 1.208 70.091 68.868 0.026 0.000 0.948 27 T HN 0.483 nan 8.240 nan 0.000 0.438 28 I N 3.112 123.605 120.570 -0.129 0.000 2.337 28 I HA 0.262 4.432 4.170 0.001 0.000 0.285 28 I C -0.450 175.579 176.117 -0.146 0.000 1.041 28 I CA -0.667 60.549 61.300 -0.140 0.000 1.199 28 I CB 0.775 38.736 38.000 -0.065 0.000 1.370 28 I HN 0.499 nan 8.210 nan 0.000 0.470 29 W N 8.791 129.818 121.300 -0.455 0.000 2.311 29 W HA 0.412 5.072 4.660 0.001 0.000 0.317 29 W C -1.242 175.196 176.519 -0.135 0.000 1.065 29 W CA -0.638 56.512 57.345 -0.325 0.000 1.364 29 W CB 0.908 30.021 29.460 -0.578 0.000 1.233 29 W HN 0.333 nan 8.180 nan 0.000 0.409 30 L N 5.685 126.788 121.223 -0.199 0.000 2.326 30 L HA 0.394 4.734 4.340 0.001 0.000 0.278 30 L C 0.599 177.490 176.870 0.035 0.000 1.092 30 L CA 0.050 54.858 54.840 -0.053 0.000 0.810 30 L CB 1.378 43.363 42.059 -0.123 0.000 1.153 30 L HN 0.250 nan 8.230 nan 0.000 0.439 31 T N 1.470 116.159 114.554 0.225 0.000 2.933 31 T HA 0.796 5.147 4.350 0.001 0.000 0.305 31 T C -0.602 174.305 174.700 0.345 0.000 1.092 31 T CA -0.100 62.203 62.100 0.338 0.000 1.008 31 T CB 1.744 70.899 68.868 0.479 0.000 1.102 31 T HN 0.971 nan 8.240 nan 0.000 0.469 32 G N 2.782 111.715 108.800 0.221 0.000 2.340 32 G HA2 0.389 4.349 3.960 0.001 0.000 0.300 32 G HA3 0.389 4.349 3.960 0.001 0.000 0.300 32 G C -1.341 173.396 174.900 -0.271 0.000 1.488 32 G CA -0.964 44.100 45.100 -0.059 0.000 0.878 32 G HN 0.897 nan 8.290 nan 0.000 0.618 33 L N 0.567 121.526 121.223 -0.440 0.000 2.483 33 L HA 0.319 4.660 4.340 0.001 0.000 0.277 33 L C 1.603 178.424 176.870 -0.081 0.000 1.248 33 L CA -0.013 54.664 54.840 -0.272 0.000 0.825 33 L CB 0.506 42.472 42.059 -0.155 0.000 1.096 33 L HN 0.596 nan 8.230 nan 0.000 0.512 34 S N 0.950 116.629 115.700 -0.037 0.000 2.549 34 S HA 0.323 4.793 4.470 0.001 0.000 0.286 34 S C 0.807 175.545 174.600 0.230 0.000 1.314 34 S CA 0.122 58.350 58.200 0.047 0.000 1.062 34 S CB 0.351 63.537 63.200 -0.023 0.000 0.865 34 S HN 1.016 nan 8.310 nan 0.000 0.498 35 A N 2.768 125.675 122.820 0.146 0.000 3.021 35 A HA -0.182 4.138 4.320 0.001 0.000 0.257 35 A C 1.623 179.233 177.584 0.042 0.000 1.277 35 A CA 1.473 53.580 52.037 0.116 0.000 1.012 35 A CB -2.930 16.189 19.000 0.197 0.000 1.147 35 A HN 1.811 nan 8.150 nan 0.000 0.861 36 S N -1.590 114.119 115.700 0.016 0.000 2.481 36 S HA 0.364 4.834 4.470 0.001 0.000 0.231 36 S C 2.204 176.792 174.600 -0.019 0.000 0.996 36 S CA 1.549 59.742 58.200 -0.013 0.000 0.942 36 S CB -0.049 63.127 63.200 -0.041 0.000 0.768 36 S HN 2.570 nan 8.310 nan 0.000 0.520 37 G N 1.107 109.892 108.800 -0.025 0.000 2.154 37 G HA2 -0.206 3.754 3.960 0.001 0.000 0.186 37 G HA3 -0.206 3.754 3.960 0.001 0.000 0.186 37 G C 0.656 175.521 174.900 -0.058 0.000 1.000 37 G CA 0.162 45.239 45.100 -0.038 0.000 0.664 37 G HN 0.480 nan 8.290 nan 0.000 0.513 38 K N 0.638 120.996 120.400 -0.070 0.000 2.020 38 K HA -0.080 4.240 4.320 0.001 0.000 0.212 38 K C 2.594 179.114 176.600 -0.133 0.000 1.050 38 K CA 1.818 58.044 56.287 -0.101 0.000 0.929 38 K CB -0.305 32.120 32.500 -0.125 0.000 0.714 38 K HN 0.297 nan 8.250 nan 0.000 0.443 39 S N 0.503 116.115 115.700 -0.146 0.000 2.368 39 S HA -0.117 4.353 4.470 0.001 0.000 0.225 39 S C 2.059 176.590 174.600 -0.115 0.000 1.030 39 S CA 1.647 59.751 58.200 -0.161 0.000 0.999 39 S CB -0.354 62.749 63.200 -0.162 0.000 0.844 39 S HN 0.349 nan 8.310 nan 0.000 0.459 40 T N 2.599 117.102 114.554 -0.085 0.000 2.684 40 T HA -0.054 4.296 4.350 0.001 0.000 0.267 40 T C 1.658 176.323 174.700 -0.059 0.000 1.036 40 T CA 1.029 63.092 62.100 -0.063 0.000 1.148 40 T CB -0.364 68.473 68.868 -0.052 0.000 0.863 40 T HN 0.111 nan 8.240 nan 0.000 0.436 41 L N 0.990 122.174 121.223 -0.065 0.000 2.093 41 L HA 0.109 4.449 4.340 0.001 0.000 0.208 41 L C 2.762 179.593 176.870 -0.065 0.000 1.085 41 L CA 1.422 56.228 54.840 -0.057 0.000 0.755 41 L CB -1.351 40.674 42.059 -0.056 0.000 0.904 41 L HN 0.240 nan 8.230 nan 0.000 0.435 42 A N -1.108 121.654 122.820 -0.098 0.000 1.877 42 A HA -0.154 4.167 4.320 0.001 0.000 0.216 42 A C 2.413 179.936 177.584 -0.102 0.000 1.186 42 A CA 1.911 53.874 52.037 -0.123 0.000 0.620 42 A CB -0.951 17.936 19.000 -0.189 0.000 0.822 42 A HN 0.190 nan 8.150 nan 0.000 0.443 43 V N 0.154 120.017 119.914 -0.084 0.000 2.255 43 V HA -0.262 3.858 4.120 0.001 0.000 0.247 43 V C 2.679 178.814 176.094 0.068 0.000 1.051 43 V CA 2.570 64.852 62.300 -0.031 0.000 1.018 43 V CB -0.699 31.118 31.823 -0.010 0.000 0.641 43 V HN 0.758 nan 8.190 nan 0.000 0.445 44 E N 0.150 120.378 120.200 0.046 0.000 2.110 44 E HA -0.218 4.133 4.350 0.001 0.000 0.193 44 E C 1.907 178.541 176.600 0.057 0.000 0.988 44 E CA 1.338 57.774 56.400 0.061 0.000 0.804 44 E CB -0.459 29.240 29.700 -0.002 0.000 0.745 44 E HN 0.419 nan 8.360 nan 0.000 0.458 45 L N 1.128 122.357 121.223 0.010 0.000 2.017 45 L HA -0.112 4.228 4.340 0.001 0.000 0.208 45 L C 2.272 179.143 176.870 0.001 0.000 1.073 45 L CA 2.348 57.189 54.840 0.003 0.000 0.745 45 L CB -0.725 41.322 42.059 -0.021 0.000 0.894 45 L HN 0.297 nan 8.230 nan 0.000 0.432 46 E N -1.668 118.512 120.200 -0.033 0.000 2.077 46 E HA -0.269 4.082 4.350 0.001 0.000 0.193 46 E C 2.156 178.716 176.600 -0.066 0.000 0.989 46 E CA 1.102 57.456 56.400 -0.077 0.000 0.800 46 E CB -0.164 29.444 29.700 -0.153 0.000 0.746 46 E HN 0.637 nan 8.360 nan 0.000 0.452 47 H N 0.557 119.600 119.070 -0.046 0.000 2.290 47 H HA -0.119 4.437 4.556 0.000 0.000 0.298 47 H C 2.271 177.586 175.328 -0.022 0.000 1.087 47 H CA 1.795 57.822 56.048 -0.034 0.000 1.291 47 H CB 0.012 29.754 29.762 -0.034 0.000 1.369 47 H HN 0.348 nan 8.280 nan 0.000 0.492 48 Q N 0.088 119.959 119.800 0.119 0.000 2.084 48 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 48 Q C 2.742 178.767 176.000 0.043 0.000 0.978 48 Q CA 0.954 56.795 55.803 0.064 0.000 0.844 48 Q CB 0.004 28.768 28.738 0.043 0.000 0.898 48 Q HN 0.404 nan 8.270 nan 0.000 0.426 49 L N -0.202 121.040 121.223 0.032 0.000 2.017 49 L HA -0.179 4.161 4.340 0.001 0.000 0.208 49 L C 2.366 179.250 176.870 0.022 0.000 1.073 49 L CA 0.861 55.718 54.840 0.029 0.000 0.745 49 L CB -0.445 41.629 42.059 0.025 0.000 0.894 49 L HN 0.097 nan 8.230 nan 0.000 0.432 50 V N -0.300 119.614 119.914 -0.000 0.000 2.323 50 V HA -0.221 3.900 4.120 0.001 0.000 0.244 50 V C 2.572 178.670 176.094 0.007 0.000 1.041 50 V CA 1.842 64.133 62.300 -0.014 0.000 1.025 50 V CB -0.510 31.272 31.823 -0.067 0.000 0.656 50 V HN 0.415 nan 8.190 nan 0.000 0.451 51 R N 0.493 121.008 120.500 0.024 0.000 2.051 51 R HA -0.090 4.250 4.340 0.001 0.000 0.225 51 R C 2.019 178.340 176.300 0.035 0.000 1.155 51 R CA 1.891 58.015 56.100 0.039 0.000 0.945 51 R CB -0.429 29.916 30.300 0.076 0.000 0.840 51 R HN 0.471 nan 8.270 nan 0.000 0.432 52 D N 0.002 120.424 120.400 0.037 0.000 2.183 52 D HA -0.077 4.563 4.640 0.001 0.000 0.203 52 D C 1.617 177.934 176.300 0.028 0.000 0.969 52 D CA 0.785 54.802 54.000 0.029 0.000 0.842 52 D CB -0.022 40.794 40.800 0.026 0.000 0.957 52 D HN 0.161 nan 8.370 nan 0.000 0.484 53 R N -0.102 120.417 120.500 0.031 0.000 2.312 53 R HA 0.146 4.486 4.340 0.001 0.000 0.205 53 R C 0.973 177.295 176.300 0.036 0.000 0.904 53 R CA 0.578 56.698 56.100 0.034 0.000 1.052 53 R CB -0.251 30.073 30.300 0.040 0.000 1.014 53 R HN 0.141 nan 8.270 nan 0.000 0.503 54 R N 0.204 120.724 120.500 0.034 0.000 3.651 54 R HA -0.145 4.195 4.340 0.001 0.000 0.292 54 R C 0.333 176.662 176.300 0.048 0.000 1.161 54 R CA 1.127 57.249 56.100 0.035 0.000 0.787 54 R CB -3.285 nan 30.300 nan 0.000 1.249 54 R HN 0.226 nan 8.270 nan 0.000 0.476 55 V N -4.043 115.904 119.914 0.054 0.000 3.177 55 V HA 0.826 4.946 4.120 0.001 0.000 0.319 55 V C 0.427 176.581 176.094 0.101 0.000 1.125 55 V CA -0.874 61.477 62.300 0.085 0.000 1.029 55 V CB 2.140 34.017 31.823 0.091 0.000 1.119 55 V HN 0.709 nan 8.190 nan 0.000 0.452 56 H N 0.905 120.008 119.070 0.055 0.000 2.652 56 H HA 0.767 5.323 4.556 0.001 0.000 0.298 56 H C -0.101 175.281 175.328 0.090 0.000 1.076 56 H CA 0.572 56.663 56.048 0.071 0.000 1.360 56 H CB 0.739 30.546 29.762 0.076 0.000 1.421 56 H HN 1.245 nan 8.280 nan 0.000 0.464 57 A N 4.706 127.547 122.820 0.035 0.000 2.556 57 A HA 0.534 4.854 4.320 0.001 0.000 0.294 57 A C -2.156 175.473 177.584 0.075 0.000 1.091 57 A CA -0.652 51.450 52.037 0.108 0.000 0.704 57 A CB 1.281 20.302 19.000 0.034 0.000 1.300 57 A HN 0.677 nan 8.150 nan 0.000 0.406 58 Y N 0.603 120.832 120.300 -0.118 0.000 2.441 58 Y HA 0.547 5.097 4.550 0.000 0.000 0.334 58 Y C -0.360 175.375 175.900 -0.274 0.000 1.061 58 Y CA -0.635 57.327 58.100 -0.231 0.000 1.032 58 Y CB 1.591 39.852 38.460 -0.332 0.000 1.266 58 Y HN 0.767 nan 8.280 nan 0.000 0.441 59 R N 5.854 125.914 120.500 -0.733 0.000 2.308 59 R HA 0.536 4.876 4.340 0.001 0.000 0.305 59 R C -1.283 174.576 176.300 -0.736 0.000 1.053 59 R CA -0.622 55.116 56.100 -0.605 0.000 0.957 59 R CB 0.832 30.849 30.300 -0.473 0.000 1.022 59 R HN 0.610 nan 8.270 nan 0.000 0.461 60 L N 3.119 124.092 121.223 -0.416 0.000 2.294 60 L HA 0.379 4.719 4.340 0.001 0.000 0.283 60 L C -0.174 176.555 176.870 -0.236 0.000 1.015 60 L CA -0.403 54.313 54.840 -0.206 0.000 0.831 60 L CB 1.154 43.218 42.059 0.008 0.000 1.217 60 L HN 0.587 nan 8.230 nan 0.000 0.420 61 D N 1.279 121.496 120.400 -0.305 0.000 2.714 61 D HA 0.326 4.966 4.640 0.001 0.000 0.278 61 D C 0.876 176.933 176.300 -0.406 0.000 1.102 61 D CA -0.128 53.515 54.000 -0.595 0.000 1.108 61 D CB 2.324 42.864 40.800 -0.433 0.000 1.444 61 D HN 0.428 nan 8.370 nan 0.000 0.568 62 G N 0.112 108.646 108.800 -0.444 0.000 2.418 62 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 62 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 62 G C 0.965 175.759 174.900 -0.176 0.000 1.158 62 G CA 0.958 45.956 45.100 -0.170 0.000 0.771 62 G HN 0.491 nan 8.290 nan 0.000 0.545 63 D N 1.714 121.968 120.400 -0.243 0.000 2.205 63 D HA -0.191 4.450 4.640 0.001 0.000 0.190 63 D C 2.234 178.430 176.300 -0.174 0.000 1.002 63 D CA 1.777 55.618 54.000 -0.264 0.000 0.848 63 D CB -0.479 40.196 40.800 -0.208 0.000 0.975 63 D HN 0.485 nan 8.370 nan 0.000 0.449 64 N N 0.393 119.042 118.700 -0.086 0.000 2.521 64 N HA -0.077 4.663 4.740 0.001 0.000 0.188 64 N C 1.362 176.922 175.510 0.085 0.000 1.146 64 N CA 0.421 53.482 53.050 0.017 0.000 0.893 64 N CB 0.054 38.569 38.487 0.045 0.000 0.975 64 N HN 0.254 nan 8.380 nan 0.000 0.451 65 I N 0.133 120.758 120.570 0.091 0.000 3.136 65 I HA 0.130 4.301 4.170 0.001 0.000 0.262 65 I C 2.024 178.229 176.117 0.145 0.000 1.132 65 I CA 0.252 61.642 61.300 0.151 0.000 1.450 65 I CB -0.533 37.616 38.000 0.248 0.000 1.315 65 I HN 0.015 nan 8.210 nan 0.000 0.460 66 R N 0.583 121.164 120.500 0.135 0.000 2.159 66 R HA -0.052 4.288 4.340 0.001 0.000 0.237 66 R C 1.905 178.431 176.300 0.377 0.000 1.131 66 R CA 1.217 57.424 56.100 0.178 0.000 0.982 66 R CB -0.497 29.874 30.300 0.119 0.000 0.868 66 R HN 0.377 nan 8.270 nan 0.000 0.453 67 F N -1.190 118.785 119.950 0.043 0.000 2.695 67 F HA 0.177 4.705 4.527 0.001 0.000 0.303 67 F C 1.805 177.625 175.800 0.034 0.000 1.091 67 F CA -0.311 57.708 58.000 0.032 0.000 1.300 67 F CB 0.663 39.682 39.000 0.032 0.000 1.071 67 F HN 0.084 nan 8.300 nan 0.000 0.578 68 G N 0.085 109.020 108.800 0.225 0.000 2.667 68 G HA2 0.039 3.999 3.960 0.001 0.000 0.209 68 G HA3 0.039 3.999 3.960 0.001 0.000 0.209 68 G C 0.768 175.731 174.900 0.105 0.000 1.963 68 G CA -0.122 45.065 45.100 0.145 0.000 0.728 68 G HN 0.001 nan 8.290 nan 0.000 0.807 69 L N 1.094 122.377 121.223 0.100 0.000 2.021 69 L HA -0.032 4.308 4.340 0.001 0.000 0.215 69 L C 1.118 178.022 176.870 0.057 0.000 1.074 69 L CA 1.968 56.854 54.840 0.076 0.000 0.760 69 L CB -0.520 41.590 42.059 0.085 0.000 0.889 69 L HN 0.241 nan 8.230 nan 0.000 0.433 70 N N -0.374 118.363 118.700 0.062 0.000 2.320 70 N HA 0.035 4.775 4.740 0.001 0.000 0.237 70 N C 1.127 176.661 175.510 0.040 0.000 1.129 70 N CA 0.374 53.445 53.050 0.034 0.000 0.854 70 N CB -0.000 38.492 38.487 0.008 0.000 1.083 70 N HN 0.598 nan 8.380 nan 0.000 0.504 71 K N 0.259 120.696 120.400 0.062 0.000 2.283 71 K HA -0.106 4.215 4.320 0.001 0.000 0.202 71 K C 0.639 177.240 176.600 0.003 0.000 1.048 71 K CA 1.271 57.591 56.287 0.055 0.000 0.948 71 K CB 0.033 32.561 32.500 0.047 0.000 0.742 71 K HN 0.032 nan 8.250 nan 0.000 0.458 72 D N 1.299 121.696 120.400 -0.004 0.000 2.355 72 D HA -0.059 4.581 4.640 0.001 0.000 0.218 72 D C 0.467 176.746 176.300 -0.036 0.000 1.004 72 D CA 0.162 54.152 54.000 -0.018 0.000 0.880 72 D CB -0.087 40.707 40.800 -0.009 0.000 0.911 72 D HN 0.250 nan 8.370 nan 0.000 0.528 73 L N 0.757 121.947 121.223 -0.054 0.000 2.276 73 L HA 0.499 4.839 4.340 0.001 0.000 0.286 73 L C 1.361 178.117 176.870 -0.190 0.000 1.061 73 L CA -0.695 54.088 54.840 -0.095 0.000 0.807 73 L CB 1.880 43.886 42.059 -0.089 0.000 1.177 73 L HN -0.046 nan 8.230 nan 0.000 0.429 74 G N 1.498 110.186 108.800 -0.187 0.000 3.380 74 G HA2 0.179 4.139 3.960 0.001 0.000 0.188 74 G HA3 0.179 4.139 3.960 0.001 0.000 0.188 74 G C 0.094 174.682 174.900 -0.519 0.000 1.892 74 G CA 0.194 45.127 45.100 -0.279 0.000 0.912 74 G HN 0.472 nan 8.290 nan 0.000 0.609 75 F N 0.715 120.697 119.950 0.053 0.000 2.915 75 F HA 0.284 4.812 4.527 0.000 0.000 0.347 75 F C 1.468 177.300 175.800 0.053 0.000 1.104 75 F CA -0.550 57.485 58.000 0.059 0.000 1.126 75 F CB 0.242 39.280 39.000 0.064 0.000 1.145 75 F HN 0.246 nan 8.300 nan 0.000 0.541 76 S N 0.114 115.919 115.700 0.175 0.000 2.566 76 S HA -0.024 4.446 4.470 0.001 0.000 0.280 76 S C 1.289 175.955 174.600 0.110 0.000 1.343 76 S CA -0.263 58.008 58.200 0.120 0.000 1.036 76 S CB 0.837 64.079 63.200 0.069 0.000 0.866 76 S HN 0.398 nan 8.310 nan 0.000 0.526 77 E N 1.529 121.780 120.200 0.085 0.000 2.204 77 E HA -0.158 4.192 4.350 0.001 0.000 0.195 77 E C 2.281 178.900 176.600 0.032 0.000 0.990 77 E CA 1.106 57.545 56.400 0.064 0.000 0.821 77 E CB -0.430 29.277 29.700 0.013 0.000 0.750 77 E HN 0.866 nan 8.360 nan 0.000 0.477 78 A N 1.366 124.198 122.820 0.020 0.000 1.972 78 A HA -0.214 4.106 4.320 0.001 0.000 0.219 78 A C 1.575 179.166 177.584 0.012 0.000 1.169 78 A CA 1.689 53.730 52.037 0.006 0.000 0.635 78 A CB -0.179 18.823 19.000 0.003 0.000 0.810 78 A HN 0.095 nan 8.150 nan 0.000 0.446 79 D N -1.150 119.265 120.400 0.024 0.000 2.137 79 D HA -0.045 4.596 4.640 0.001 0.000 0.202 79 D C 2.097 178.411 176.300 0.023 0.000 0.970 79 D CA 0.921 54.927 54.000 0.009 0.000 0.837 79 D CB -0.240 40.554 40.800 -0.010 0.000 0.981 79 D HN 0.456 nan 8.370 nan 0.000 0.475 80 R N 0.488 121.033 120.500 0.075 0.000 2.115 80 R HA -0.040 4.300 4.340 0.001 0.000 0.230 80 R C 1.518 177.875 176.300 0.095 0.000 1.111 80 R CA 0.865 57.034 56.100 0.116 0.000 0.976 80 R CB 0.137 30.565 30.300 0.214 0.000 0.870 80 R HN 0.085 nan 8.270 nan 0.000 0.445 81 N N 0.718 119.455 118.700 0.061 0.000 2.106 81 N HA -0.183 4.557 4.740 0.001 0.000 0.188 81 N C 1.597 177.121 175.510 0.025 0.000 1.029 81 N CA 1.254 54.326 53.050 0.037 0.000 0.848 81 N CB -0.236 38.248 38.487 -0.006 0.000 1.007 81 N HN 0.240 nan 8.380 nan 0.000 0.423 82 E N 1.641 121.848 120.200 0.012 0.000 2.077 82 E HA -0.168 4.183 4.350 0.001 0.000 0.193 82 E C 1.607 178.205 176.600 -0.003 0.000 0.989 82 E CA 1.184 57.586 56.400 0.002 0.000 0.800 82 E CB -0.498 29.199 29.700 -0.005 0.000 0.746 82 E HN 0.269 nan 8.360 nan 0.000 0.452 83 N N -0.120 118.573 118.700 -0.012 0.000 2.061 83 N HA -0.164 4.576 4.740 0.001 0.000 0.193 83 N C 1.629 177.097 175.510 -0.070 0.000 1.030 83 N CA 2.051 55.070 53.050 -0.051 0.000 0.856 83 N CB -0.241 38.216 38.487 -0.049 0.000 1.023 83 N HN 0.206 nan 8.380 nan 0.000 0.424 84 I N 0.637 121.211 120.570 0.006 0.000 2.252 84 I HA -0.167 4.003 4.170 0.001 0.000 0.245 84 I C 2.486 178.670 176.117 0.111 0.000 1.102 84 I CA 0.964 62.322 61.300 0.097 0.000 1.385 84 I CB -1.212 36.888 38.000 0.166 0.000 1.064 84 I HN 0.365 nan 8.210 nan 0.000 0.414 85 R N 1.251 121.783 120.500 0.054 0.000 2.083 85 R HA -0.173 4.168 4.340 0.001 0.000 0.237 85 R C 2.492 178.827 176.300 0.059 0.000 1.137 85 R CA 1.560 57.686 56.100 0.042 0.000 0.951 85 R CB -0.094 30.214 30.300 0.013 0.000 0.851 85 R HN 0.285 nan 8.270 nan 0.000 0.434 86 R N 0.101 120.622 120.500 0.036 0.000 2.081 86 R HA -0.096 4.244 4.340 0.001 0.000 0.235 86 R C 2.415 178.757 176.300 0.070 0.000 1.131 86 R CA 1.735 57.859 56.100 0.040 0.000 0.960 86 R CB -0.408 29.902 30.300 0.016 0.000 0.856 86 R HN 0.320 nan 8.270 nan 0.000 0.436 87 I N 0.712 121.303 120.570 0.036 0.000 2.208 87 I HA -0.280 3.890 4.170 0.001 0.000 0.245 87 I C 2.620 178.895 176.117 0.264 0.000 1.097 87 I CA 1.277 62.602 61.300 0.041 0.000 1.363 87 I CB -0.414 37.431 38.000 -0.259 0.000 1.051 87 I HN 0.211 nan 8.210 nan 0.000 0.413 88 A N 0.317 123.350 122.820 0.355 0.000 1.902 88 A HA -0.180 4.140 4.320 0.001 0.000 0.217 88 A C 2.254 180.030 177.584 0.320 0.000 1.181 88 A CA 1.400 53.714 52.037 0.462 0.000 0.623 88 A CB -0.390 18.765 19.000 0.257 0.000 0.818 88 A HN 0.341 nan 8.150 nan 0.000 0.443 89 E N -0.116 120.190 120.200 0.177 0.000 2.072 89 E HA -0.105 4.245 4.350 0.001 0.000 0.191 89 E C 2.198 178.883 176.600 0.142 0.000 0.985 89 E CA 1.282 57.743 56.400 0.103 0.000 0.801 89 E CB -0.502 29.233 29.700 0.059 0.000 0.750 89 E HN 0.400 nan 8.360 nan 0.000 0.452 90 V N 1.701 121.732 119.914 0.194 0.000 2.343 90 V HA -0.237 3.884 4.120 0.001 0.000 0.247 90 V C 2.476 178.814 176.094 0.407 0.000 1.051 90 V CA 1.716 64.176 62.300 0.267 0.000 1.036 90 V CB -0.828 31.163 31.823 0.279 0.000 0.654 90 V HN 0.236 nan 8.190 nan 0.000 0.451 91 A N -0.107 122.952 122.820 0.399 0.000 1.908 91 A HA -0.294 4.026 4.320 0.001 0.000 0.218 91 A C 2.340 180.200 177.584 0.460 0.000 1.181 91 A CA 2.304 54.620 52.037 0.465 0.000 0.627 91 A CB -0.506 18.818 19.000 0.541 0.000 0.818 91 A HN 0.546 nan 8.150 nan 0.000 0.445 92 K N -0.313 120.247 120.400 0.267 0.000 2.057 92 K HA -0.077 4.244 4.320 0.001 0.000 0.207 92 K C 1.866 178.494 176.600 0.046 0.000 1.049 92 K CA 1.365 57.621 56.287 -0.052 0.000 0.931 92 K CB -0.318 31.987 32.500 -0.326 0.000 0.714 92 K HN 0.480 nan 8.250 nan 0.000 0.440 93 L N -0.046 121.222 121.223 0.075 0.000 2.046 93 L HA -0.166 4.174 4.340 0.001 0.000 0.208 93 L C 2.298 179.150 176.870 -0.031 0.000 1.077 93 L CA 1.216 56.049 54.840 -0.012 0.000 0.747 93 L CB -0.453 41.572 42.059 -0.057 0.000 0.896 93 L HN 0.137 nan 8.230 nan 0.000 0.432 94 F N 0.042 120.032 119.950 0.067 0.000 2.102 94 F HA -0.252 4.276 4.527 0.000 0.000 0.298 94 F C 2.611 178.449 175.800 0.064 0.000 1.105 94 F CA 1.493 59.537 58.000 0.073 0.000 1.239 94 F CB -0.649 38.438 39.000 0.146 0.000 0.991 94 F HN 0.012 nan 8.300 nan 0.000 0.474 95 A N -0.426 122.564 122.820 0.283 0.000 1.908 95 A HA -0.282 4.038 4.320 0.001 0.000 0.218 95 A C 1.865 179.505 177.584 0.093 0.000 1.181 95 A CA 2.131 54.283 52.037 0.192 0.000 0.627 95 A CB -1.125 18.018 19.000 0.239 0.000 0.818 95 A HN 0.398 nan 8.150 nan 0.000 0.445 96 D N 0.022 120.452 120.400 0.050 0.000 2.182 96 D HA -0.139 4.502 4.640 0.001 0.000 0.201 96 D C 2.022 178.305 176.300 -0.028 0.000 0.986 96 D CA 1.690 55.690 54.000 -0.001 0.000 0.847 96 D CB -0.064 40.719 40.800 -0.029 0.000 0.942 96 D HN 0.490 nan 8.370 nan 0.000 0.467 97 S N -1.074 114.595 115.700 -0.051 0.000 2.603 97 S HA -0.007 4.464 4.470 0.001 0.000 0.220 97 S C 0.538 175.092 174.600 -0.076 0.000 0.967 97 S CA -0.053 58.086 58.200 -0.102 0.000 0.920 97 S CB -0.336 62.742 63.200 -0.203 0.000 0.773 97 S HN 0.326 nan 8.310 nan 0.000 0.529 98 N N 0.785 119.477 118.700 -0.014 0.000 2.780 98 N HA -0.141 4.599 4.740 0.001 0.000 0.247 98 N C -0.642 174.885 175.510 0.029 0.000 1.076 98 N CA 0.905 53.961 53.050 0.011 0.000 0.688 98 N CB -1.499 36.984 38.487 -0.006 0.000 0.957 98 N HN 0.590 nan 8.380 nan 0.000 0.551 99 S N 0.017 115.772 115.700 0.092 0.000 2.638 99 S HA 0.743 5.214 4.470 0.001 0.000 0.302 99 S C -0.168 174.562 174.600 0.218 0.000 1.096 99 S CA -0.701 57.624 58.200 0.207 0.000 0.953 99 S CB 1.679 65.098 63.200 0.365 0.000 1.107 99 S HN 0.230 nan 8.310 nan 0.000 0.503 100 I N 3.088 123.788 120.570 0.216 0.000 2.330 100 I HA 0.397 4.567 4.170 0.001 0.000 0.286 100 I C 0.448 176.636 176.117 0.118 0.000 1.025 100 I CA -0.593 60.785 61.300 0.131 0.000 1.197 100 I CB 1.008 39.059 38.000 0.084 0.000 1.358 100 I HN 0.719 nan 8.210 nan 0.000 0.467 101 A N 8.011 130.900 122.820 0.116 0.000 2.354 101 A HA 0.714 5.034 4.320 0.001 0.000 0.269 101 A C -0.303 177.263 177.584 -0.030 0.000 1.109 101 A CA -0.151 51.905 52.037 0.033 0.000 0.800 101 A CB 0.329 19.404 19.000 0.125 0.000 1.045 101 A HN 0.713 nan 8.150 nan 0.000 0.489 102 I N 2.354 122.856 120.570 -0.113 0.000 2.448 102 I HA 0.279 4.449 4.170 0.001 0.000 0.281 102 I C 0.171 176.163 176.117 -0.209 0.000 1.027 102 I CA -0.260 60.951 61.300 -0.148 0.000 1.111 102 I CB 2.113 40.019 38.000 -0.157 0.000 1.236 102 I HN 0.738 nan 8.210 nan 0.000 0.452 103 T N 1.729 116.139 114.554 -0.241 0.000 2.859 103 T HA 0.622 4.972 4.350 0.001 0.000 0.281 103 T C -0.017 174.421 174.700 -0.437 0.000 1.005 103 T CA -0.717 61.197 62.100 -0.310 0.000 1.025 103 T CB 1.649 70.234 68.868 -0.473 0.000 0.977 103 T HN 0.531 nan 8.240 nan 0.000 0.458 104 S N 2.388 117.764 115.700 -0.541 0.000 2.524 104 S HA 0.647 5.117 4.470 0.001 0.000 0.227 104 S C -1.198 172.905 174.600 -0.829 0.000 1.304 104 S CA -0.874 56.994 58.200 -0.554 0.000 1.185 104 S CB -0.513 62.424 63.200 -0.438 0.000 1.104 104 S HN 0.613 nan 8.310 nan 0.000 0.475 105 F N 1.245 121.018 119.950 -0.296 0.000 2.565 105 F HA 0.555 5.082 4.527 0.000 0.000 0.313 105 F C 1.344 177.123 175.800 -0.034 0.000 1.091 105 F CA -1.338 56.573 58.000 -0.148 0.000 0.915 105 F CB 1.218 40.133 39.000 -0.141 0.000 1.208 105 F HN 0.302 nan 8.300 nan 0.000 0.453 106 I N 0.998 121.670 120.570 0.169 0.000 2.145 106 I HA -0.334 3.837 4.170 0.001 0.000 0.244 106 I C 1.122 177.428 176.117 0.315 0.000 1.075 106 I CA 1.636 63.036 61.300 0.167 0.000 1.332 106 I CB -0.525 37.523 38.000 0.080 0.000 1.033 106 I HN 0.798 nan 8.210 nan 0.000 0.410 107 S N -0.504 115.393 115.700 0.329 0.000 3.405 107 S HA -0.132 4.339 4.470 0.001 0.000 0.373 107 S C -0.956 173.779 174.600 0.225 0.000 0.939 107 S CA 0.430 58.852 58.200 0.370 0.000 1.295 107 S CB -1.817 61.792 63.200 0.682 0.000 0.919 107 S HN 0.424 nan 8.310 nan 0.000 0.535 108 P HA -0.116 nan 4.420 nan 0.000 0.218 108 P C 0.242 177.192 177.300 -0.583 0.000 1.148 108 P CA 1.232 64.171 63.100 -0.269 0.000 0.822 108 P CB -0.136 31.351 31.700 -0.355 0.000 0.784 109 Y N 0.054 120.303 120.300 -0.086 0.000 2.327 109 Y HA 0.276 4.826 4.550 0.000 0.000 0.336 109 Y C 2.152 177.970 175.900 -0.136 0.000 1.035 109 Y CA -0.466 57.563 58.100 -0.117 0.000 1.165 109 Y CB 0.421 38.846 38.460 -0.058 0.000 1.181 109 Y HN -0.239 nan 8.280 nan 0.000 0.494 110 R N 1.320 121.803 120.500 -0.027 0.000 2.117 110 R HA -0.246 4.094 4.340 0.001 0.000 0.243 110 R C 1.908 178.170 176.300 -0.063 0.000 1.143 110 R CA 1.753 57.802 56.100 -0.084 0.000 0.968 110 R CB -0.026 30.216 30.300 -0.096 0.000 0.863 110 R HN 0.485 nan 8.270 nan 0.000 0.444 111 K N 1.281 121.669 120.400 -0.019 0.000 2.074 111 K HA -0.187 4.133 4.320 0.001 0.000 0.209 111 K C 1.391 177.947 176.600 -0.073 0.000 1.048 111 K CA 2.062 58.318 56.287 -0.052 0.000 0.926 111 K CB -0.218 32.251 32.500 -0.052 0.000 0.713 111 K HN 0.106 nan 8.250 nan 0.000 0.444 112 D N -0.089 120.299 120.400 -0.021 0.000 2.097 112 D HA -0.098 4.542 4.640 0.001 0.000 0.197 112 D C 2.037 178.223 176.300 -0.190 0.000 0.984 112 D CA 1.091 55.064 54.000 -0.046 0.000 0.826 112 D CB -0.137 40.710 40.800 0.077 0.000 0.973 112 D HN 0.289 nan 8.370 nan 0.000 0.460 113 R N 0.752 121.127 120.500 -0.209 0.000 2.096 113 R HA -0.106 4.234 4.340 0.001 0.000 0.235 113 R C 1.714 177.733 176.300 -0.469 0.000 1.127 113 R CA 1.084 56.925 56.100 -0.432 0.000 0.968 113 R CB -0.184 29.966 30.300 -0.249 0.000 0.861 113 R HN 0.148 nan 8.270 nan 0.000 0.440 114 D N -0.071 120.150 120.400 -0.299 0.000 2.117 114 D HA -0.100 4.540 4.640 0.001 0.000 0.197 114 D C 1.805 177.911 176.300 -0.323 0.000 0.987 114 D CA 1.406 55.234 54.000 -0.287 0.000 0.829 114 D CB -0.369 40.325 40.800 -0.176 0.000 0.961 114 D HN 0.120 nan 8.370 nan 0.000 0.460 115 T N 0.413 114.808 114.554 -0.264 0.000 2.746 115 T HA -0.098 4.252 4.350 0.001 0.000 0.267 115 T C 1.982 176.509 174.700 -0.287 0.000 1.039 115 T CA 1.392 63.360 62.100 -0.220 0.000 1.142 115 T CB -0.276 68.504 68.868 -0.148 0.000 0.866 115 T HN 0.193 nan 8.240 nan 0.000 0.444 116 A N 1.788 124.353 122.820 -0.425 0.000 1.877 116 A HA -0.128 4.193 4.320 0.001 0.000 0.216 116 A C 2.284 179.439 177.584 -0.714 0.000 1.186 116 A CA 1.873 53.619 52.037 -0.485 0.000 0.620 116 A CB -0.614 17.886 19.000 -0.834 0.000 0.822 116 A HN 0.444 nan 8.150 nan 0.000 0.443 117 R N 0.269 119.988 120.500 -1.303 0.000 2.080 117 R HA -0.245 4.095 4.340 0.001 0.000 0.236 117 R C 2.472 178.459 176.300 -0.521 0.000 1.137 117 R CA 2.064 57.274 56.100 -1.483 0.000 0.943 117 R CB -0.454 29.176 30.300 -1.117 0.000 0.846 117 R HN 0.816 nan 8.270 nan 0.000 0.431 118 Q N 0.000 119.595 119.800 -0.342 0.000 2.226 118 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 118 Q C 2.020 177.958 176.000 -0.102 0.000 0.975 118 Q CA 1.012 56.714 55.803 -0.169 0.000 0.866 118 Q CB -0.326 28.327 28.738 -0.141 0.000 0.915 118 Q HN 0.275 nan 8.270 nan 0.000 0.440 119 L N 0.872 122.034 121.223 -0.102 0.000 2.131 119 L HA -0.158 4.183 4.340 0.001 0.000 0.210 119 L C 2.136 178.966 176.870 -0.067 0.000 1.092 119 L CA 1.822 56.624 54.840 -0.063 0.000 0.759 119 L CB -0.490 41.548 42.059 -0.033 0.000 0.903 119 L HN 0.331 nan 8.230 nan 0.000 0.435 120 H N -1.168 117.852 119.070 -0.083 0.000 2.370 120 H HA 0.050 4.606 4.556 0.000 0.000 0.304 120 H C 1.744 177.077 175.328 0.009 0.000 1.055 120 H CA 1.265 57.320 56.048 0.012 0.000 1.373 120 H CB 0.319 30.154 29.762 0.122 0.000 1.423 120 H HN 0.435 nan 8.280 nan 0.000 0.533 121 E N 1.226 121.489 120.200 0.106 0.000 2.274 121 E HA 0.035 4.385 4.350 0.001 0.000 0.194 121 E C 1.296 177.912 176.600 0.027 0.000 0.996 121 E CA 0.233 56.671 56.400 0.065 0.000 0.840 121 E CB 0.233 29.954 29.700 0.036 0.000 0.772 121 E HN 0.240 nan 8.360 nan 0.000 0.491 130 G N 0.864 109.687 108.800 0.037 0.000 2.901 130 G HA2 0.296 4.256 3.960 0.001 0.000 0.654 130 G HA3 0.296 4.256 3.960 0.001 0.000 0.654 130 G C -0.741 174.206 174.900 0.078 0.000 1.550 130 G CA -0.566 44.564 45.100 0.051 0.000 0.978 130 G HN 1.332 nan 8.290 nan 0.000 0.566 131 L N 1.715 123.006 121.223 0.114 0.000 2.331 131 L HA 0.600 4.940 4.340 0.001 0.000 0.275 131 L C -1.779 175.209 176.870 0.196 0.000 1.022 131 L CA -2.065 52.868 54.840 0.155 0.000 0.812 131 L CB 1.328 43.514 42.059 0.211 0.000 1.257 131 L HN 0.371 nan 8.230 nan 0.000 0.435 132 P HA 0.181 nan 4.420 nan 0.000 0.271 132 P C -1.180 176.196 177.300 0.127 0.000 1.216 132 P CA 0.075 63.221 63.100 0.077 0.000 0.776 132 P CB 0.357 31.930 31.700 -0.212 0.000 0.881 133 F N 3.549 123.491 119.950 -0.012 0.000 2.500 133 F HA 0.350 4.878 4.527 0.000 0.000 0.349 133 F C -0.950 174.857 175.800 0.012 0.000 1.127 133 F CA -0.825 57.126 58.000 -0.082 0.000 0.998 133 F CB 1.012 39.920 39.000 -0.153 0.000 1.237 133 F HN -0.075 nan 8.300 nan 0.000 0.439 134 V N 5.843 125.618 119.914 -0.232 0.000 2.304 134 V HA 0.159 4.280 4.120 0.001 0.000 0.262 134 V C 0.122 176.087 176.094 -0.216 0.000 1.061 134 V CA -0.582 61.670 62.300 -0.079 0.000 0.872 134 V CB 0.795 32.660 31.823 0.071 0.000 1.077 134 V HN 0.701 nan 8.190 nan 0.000 0.480 135 E N 4.188 124.319 120.200 -0.114 0.000 2.217 135 E HA 0.335 4.685 4.350 0.001 0.000 0.279 135 E C -0.997 175.624 176.600 0.035 0.000 1.068 135 E CA -0.325 56.070 56.400 -0.009 0.000 0.882 135 E CB 1.107 30.890 29.700 0.139 0.000 1.039 135 E HN 0.501 nan 8.360 nan 0.000 0.418 136 V N 6.238 126.201 119.914 0.081 0.000 2.347 136 V HA 0.082 4.202 4.120 0.001 0.000 0.280 136 V C -0.624 175.597 176.094 0.211 0.000 1.021 136 V CA -0.850 61.507 62.300 0.094 0.000 0.847 136 V CB 0.719 32.569 31.823 0.046 0.000 0.990 136 V HN 0.589 nan 8.190 nan 0.000 0.444 137 Y N 5.737 126.073 120.300 0.061 0.000 2.477 137 Y HA 0.444 4.994 4.550 0.000 0.000 0.349 137 Y C -0.001 175.966 175.900 0.111 0.000 0.977 137 Y CA -1.209 56.941 58.100 0.084 0.000 1.214 137 Y CB 1.204 39.652 38.460 -0.021 0.000 1.124 137 Y HN 0.394 nan 8.280 nan 0.000 0.521 138 V N 7.299 127.331 119.914 0.197 0.000 2.322 138 V HA 0.092 4.213 4.120 0.001 0.000 0.258 138 V C -0.169 175.839 176.094 -0.143 0.000 1.074 138 V CA -0.444 61.857 62.300 0.002 0.000 0.909 138 V CB 0.298 32.132 31.823 0.017 0.000 1.090 138 V HN 0.646 nan 8.190 nan 0.000 0.486 139 D N 4.644 124.830 120.400 -0.357 0.000 2.233 139 D HA 0.566 5.206 4.640 0.001 0.000 0.240 139 D C -0.514 175.765 176.300 -0.034 0.000 1.074 139 D CA -0.162 53.549 54.000 -0.482 0.000 0.838 139 D CB 1.873 42.092 40.800 -0.968 0.000 1.124 139 D HN 0.425 nan 8.370 nan 0.000 0.475 140 V N 1.606 121.508 119.914 -0.019 0.000 2.888 140 V HA 0.743 4.863 4.120 0.001 0.000 0.309 140 V C -2.728 173.301 176.094 -0.108 0.000 1.114 140 V CA -1.889 60.423 62.300 0.021 0.000 0.940 140 V CB 1.771 33.610 31.823 0.026 0.000 1.021 140 V HN 0.450 nan 8.190 nan 0.000 0.426 141 P HA 0.154 nan 4.420 nan 0.000 0.272 141 P C 0.961 178.188 177.300 -0.122 0.000 1.230 141 P CA 0.063 63.068 63.100 -0.158 0.000 0.788 141 P CB 1.884 33.446 31.700 -0.230 0.000 0.949 142 V N 1.981 121.858 119.914 -0.062 0.000 2.380 142 V HA -0.278 3.842 4.120 0.001 0.000 0.251 142 V C 2.103 178.116 176.094 -0.135 0.000 1.063 142 V CA 2.270 64.539 62.300 -0.051 0.000 1.055 142 V CB -1.075 30.770 31.823 0.037 0.000 0.657 142 V HN 0.518 nan 8.190 nan 0.000 0.455 143 E N -0.332 119.794 120.200 -0.123 0.000 2.160 143 E HA -0.166 4.185 4.350 0.001 0.000 0.195 143 E C 2.071 178.564 176.600 -0.178 0.000 0.991 143 E CA 1.540 57.856 56.400 -0.141 0.000 0.810 143 E CB -0.356 29.278 29.700 -0.110 0.000 0.742 143 E HN 0.554 nan 8.360 nan 0.000 0.466 144 V N 0.768 120.573 119.914 -0.181 0.000 2.323 144 V HA -0.223 3.897 4.120 0.001 0.000 0.244 144 V C 2.193 178.179 176.094 -0.181 0.000 1.041 144 V CA 1.709 63.912 62.300 -0.161 0.000 1.025 144 V CB -0.742 30.986 31.823 -0.158 0.000 0.656 144 V HN 0.370 nan 8.190 nan 0.000 0.451 145 A N -0.146 122.542 122.820 -0.219 0.000 1.877 145 A HA -0.294 4.026 4.320 0.001 0.000 0.216 145 A C 2.244 179.467 177.584 -0.601 0.000 1.186 145 A CA 2.114 53.981 52.037 -0.283 0.000 0.620 145 A CB -0.597 18.288 19.000 -0.192 0.000 0.822 145 A HN 0.617 nan 8.150 nan 0.000 0.443 146 E N -0.917 118.796 120.200 -0.811 0.000 2.209 146 E HA -0.222 4.128 4.350 0.001 0.000 0.196 146 E C 1.932 178.313 176.600 -0.366 0.000 0.993 146 E CA 1.202 57.090 56.400 -0.853 0.000 0.819 146 E CB -0.033 29.359 29.700 -0.514 0.000 0.745 146 E HN 0.526 nan 8.360 nan 0.000 0.477 147 Q N -0.122 119.531 119.800 -0.246 0.000 2.331 147 Q HA -0.004 4.336 4.340 0.001 0.000 0.203 147 Q C 1.903 177.839 176.000 -0.106 0.000 0.944 147 Q CA 0.698 56.418 55.803 -0.139 0.000 0.892 147 Q CB 0.149 28.823 28.738 -0.106 0.000 0.983 147 Q HN 0.308 nan 8.270 nan 0.000 0.482 148 R N 0.561 120.989 120.500 -0.120 0.000 2.052 148 R HA -0.057 4.284 4.340 0.001 0.000 0.226 148 R C 0.442 176.724 176.300 -0.030 0.000 1.145 148 R CA 0.545 56.608 56.100 -0.062 0.000 0.952 148 R CB -0.203 30.068 30.300 -0.048 0.000 0.847 148 R HN 0.071 nan 8.270 nan 0.000 0.431 149 D N 0.303 120.692 120.400 -0.018 0.000 2.813 149 D HA -0.097 4.543 4.640 0.001 0.000 0.218 149 D C -1.446 174.896 176.300 0.071 0.000 1.240 149 D CA 0.191 54.251 54.000 0.101 0.000 0.644 149 D CB 0.107 40.955 40.800 0.079 0.000 0.966 149 D HN 0.236 nan 8.370 nan 0.000 0.398 150 P HA -0.164 nan 4.420 nan 0.000 0.221 150 P C 0.512 177.834 177.300 0.036 0.000 1.145 150 P CA 1.129 64.250 63.100 0.035 0.000 0.795 150 P CB 0.216 31.932 31.700 0.026 0.000 0.775 151 K N -1.314 119.118 120.400 0.054 0.000 2.438 151 K HA 0.325 4.645 4.320 0.001 0.000 0.205 151 K C 0.998 177.612 176.600 0.024 0.000 1.033 151 K CA 0.367 56.676 56.287 0.037 0.000 1.089 151 K CB 0.250 32.775 32.500 0.043 0.000 0.857 151 K HN 0.046 nan 8.250 nan 0.000 0.522 152 G N 1.816 110.634 108.800 0.030 0.000 2.180 152 G HA2 -0.310 3.650 3.960 0.001 0.000 0.263 152 G HA3 -0.310 3.650 3.960 0.001 0.000 0.263 152 G C 0.790 175.659 174.900 -0.053 0.000 0.989 152 G CA 0.447 45.548 45.100 0.002 0.000 0.692 152 G HN 0.285 nan 8.290 nan 0.000 0.526 153 L N -1.796 119.386 121.223 -0.069 0.000 2.046 153 L HA -0.060 4.280 4.340 0.001 0.000 0.208 153 L C 2.580 179.061 176.870 -0.648 0.000 1.077 153 L CA 1.626 56.288 54.840 -0.295 0.000 0.747 153 L CB -0.460 41.495 42.059 -0.173 0.000 0.896 153 L HN 0.338 nan 8.230 nan 0.000 0.432 154 Y N 0.245 120.306 120.300 -0.398 0.000 2.181 154 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 154 Y C 2.755 178.481 175.900 -0.290 0.000 1.146 154 Y CA 1.650 59.516 58.100 -0.390 0.000 1.164 154 Y CB -0.251 38.133 38.460 -0.127 0.000 0.982 154 Y HN 0.076 nan 8.280 nan 0.000 0.515 155 K N 0.802 121.178 120.400 -0.040 0.000 2.032 155 K HA -0.241 4.080 4.320 0.001 0.000 0.209 155 K C 1.908 178.439 176.600 -0.116 0.000 1.048 155 K CA 1.864 58.118 56.287 -0.054 0.000 0.927 155 K CB -0.126 32.353 32.500 -0.034 0.000 0.712 155 K HN 0.229 nan 8.250 nan 0.000 0.441 156 K N -0.081 120.213 120.400 -0.175 0.000 2.097 156 K HA -0.128 4.192 4.320 0.001 0.000 0.206 156 K C 2.159 178.621 176.600 -0.230 0.000 1.049 156 K CA 1.234 57.412 56.287 -0.182 0.000 0.933 156 K CB -0.149 32.239 32.500 -0.186 0.000 0.717 156 K HN 0.232 nan 8.250 nan 0.000 0.442 157 A N 1.631 124.211 122.820 -0.399 0.000 1.902 157 A HA -0.146 4.174 4.320 0.001 0.000 0.217 157 A C 2.024 179.519 177.584 -0.149 0.000 1.181 157 A CA 1.147 52.971 52.037 -0.355 0.000 0.623 157 A CB -0.265 18.336 19.000 -0.664 0.000 0.818 157 A HN 0.107 nan 8.150 nan 0.000 0.443 158 R N 0.221 120.653 120.500 -0.114 0.000 2.096 158 R HA -0.112 4.229 4.340 0.001 0.000 0.235 158 R C 1.421 177.697 176.300 -0.039 0.000 1.127 158 R CA 1.600 57.675 56.100 -0.041 0.000 0.968 158 R CB -0.630 29.659 30.300 -0.019 0.000 0.861 158 R HN 0.744 nan 8.270 nan 0.000 0.440 159 E N -0.716 119.451 120.200 -0.056 0.000 2.502 159 E HA 0.090 4.440 4.350 0.001 0.000 0.194 159 E C 0.740 177.317 176.600 -0.039 0.000 1.062 159 E CA 0.380 56.755 56.400 -0.041 0.000 0.867 159 E CB 0.234 29.908 29.700 -0.043 0.000 0.888 159 E HN 0.487 nan 8.360 nan 0.000 0.510 160 G N 0.901 109.673 108.800 -0.048 0.000 2.148 160 G HA2 -0.311 3.649 3.960 0.001 0.000 0.254 160 G HA3 -0.311 3.649 3.960 0.001 0.000 0.254 160 G C 1.018 175.894 174.900 -0.041 0.000 0.981 160 G CA 0.435 45.514 45.100 -0.036 0.000 0.670 160 G HN 0.265 nan 8.290 nan 0.000 0.528 161 V N -0.111 119.768 119.914 -0.059 0.000 2.548 161 V HA 0.216 4.337 4.120 0.001 0.000 0.249 161 V C 1.473 177.530 176.094 -0.061 0.000 1.055 161 V CA 1.701 63.970 62.300 -0.053 0.000 1.065 161 V CB -0.038 31.750 31.823 -0.059 0.000 0.681 161 V HN 0.490 nan 8.190 nan 0.000 0.462 162 I N 0.952 121.465 120.570 -0.094 0.000 2.418 162 I HA 0.364 4.535 4.170 0.001 0.000 0.287 162 I C -0.234 175.846 176.117 -0.062 0.000 1.008 162 I CA -0.627 60.616 61.300 -0.094 0.000 1.104 162 I CB 1.616 39.530 38.000 -0.142 0.000 1.264 162 I HN 0.003 nan 8.210 nan 0.000 0.438 163 K N 4.416 124.786 120.400 -0.050 0.000 2.090 163 K HA 0.328 4.648 4.320 0.001 0.000 0.249 163 K C 0.155 176.747 176.600 -0.014 0.000 0.995 163 K CA -0.612 55.663 56.287 -0.020 0.000 0.914 163 K CB 0.570 33.062 32.500 -0.014 0.000 1.057 163 K HN 0.512 nan 8.250 nan 0.000 0.462 164 E N 0.514 120.726 120.200 0.019 0.000 2.199 164 E HA -0.264 4.087 4.350 0.001 0.000 0.208 164 E C -0.977 175.633 176.600 0.016 0.000 1.310 164 E CA 0.338 56.753 56.400 0.024 0.000 0.709 164 E CB -1.373 28.335 29.700 0.014 0.000 1.127 164 E HN 0.309 nan 8.360 nan 0.000 0.354 165 F N 1.125 121.011 119.950 -0.108 0.000 2.411 165 F HA 0.115 4.642 4.527 0.001 0.000 0.355 165 F C 0.811 176.553 175.800 -0.097 0.000 1.117 165 F CA -0.308 57.604 58.000 -0.147 0.000 1.139 165 F CB 0.971 39.855 39.000 -0.194 0.000 1.120 165 F HN -0.196 nan 8.300 nan 0.000 0.493 166 T N 5.372 119.598 114.554 -0.548 0.000 2.849 166 T HA 0.293 4.643 4.350 0.001 0.000 0.289 166 T C 1.056 175.654 174.700 -0.169 0.000 1.010 166 T CA 1.505 63.410 62.100 -0.325 0.000 1.161 166 T CB -0.033 68.633 68.868 -0.337 0.000 0.989 166 T HN 1.121 nan 8.240 nan 0.000 0.523 167 G N 2.680 111.492 108.800 0.020 0.000 2.199 167 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 167 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 167 G C 0.684 175.693 174.900 0.183 0.000 0.982 167 G CA 0.278 45.452 45.100 0.122 0.000 0.632 167 G HN 0.618 nan 8.290 nan 0.000 0.529 168 I N 0.134 120.822 120.570 0.196 0.000 3.650 168 I HA 0.173 4.344 4.170 0.001 0.000 0.261 168 I C 1.987 178.183 176.117 0.131 0.000 1.154 168 I CA 1.804 63.224 61.300 0.200 0.000 1.418 168 I CB -0.258 37.901 38.000 0.264 0.000 1.539 168 I HN 0.451 nan 8.210 nan 0.000 0.449 169 S N 0.131 115.908 115.700 0.128 0.000 2.846 169 S HA 0.736 5.207 4.470 0.001 0.000 0.249 169 S C 0.296 174.938 174.600 0.070 0.000 1.028 169 S CA -0.280 57.972 58.200 0.086 0.000 1.043 169 S CB 0.820 64.066 63.200 0.077 0.000 0.990 169 S HN 0.294 nan 8.310 nan 0.000 0.564 170 A N 2.032 124.888 122.820 0.061 0.000 2.606 170 A HA 0.868 5.188 4.320 0.001 0.000 0.293 170 A C -3.253 174.346 177.584 0.025 0.000 1.082 170 A CA -1.590 50.474 52.037 0.044 0.000 0.685 170 A CB 1.057 20.067 19.000 0.017 0.000 1.284 170 A HN 0.142 nan 8.150 nan 0.000 0.408 171 P HA 0.430 nan 4.420 nan 0.000 0.279 171 P C -1.609 175.635 177.300 -0.094 0.000 1.252 171 P CA -0.140 62.952 63.100 -0.012 0.000 0.811 171 P CB 0.951 32.660 31.700 0.015 0.000 1.035 172 Y N 0.179 120.399 120.300 -0.133 0.000 2.326 172 Y HA 0.290 4.840 4.550 0.001 0.000 0.329 172 Y C -0.425 175.403 175.900 -0.120 0.000 0.973 172 Y CA -0.671 57.334 58.100 -0.158 0.000 1.162 172 Y CB 1.587 40.004 38.460 -0.073 0.000 1.147 172 Y HN 0.297 nan 8.280 nan 0.000 0.456 173 E N 5.396 125.090 120.200 -0.843 0.000 2.014 173 E HA 0.504 4.855 4.350 0.001 0.000 0.275 173 E C -0.432 175.686 176.600 -0.804 0.000 0.997 173 E CA -0.657 55.403 56.400 -0.567 0.000 0.804 173 E CB 0.855 30.360 29.700 -0.325 0.000 1.090 173 E HN 0.744 nan 8.360 nan 0.000 0.401 174 A N 5.392 127.883 122.820 -0.547 0.000 2.498 174 A HA 0.192 4.512 4.320 0.001 0.000 0.239 174 A C -1.930 175.353 177.584 -0.501 0.000 1.068 174 A CA -1.066 50.645 52.037 -0.543 0.000 0.766 174 A CB -0.210 18.647 19.000 -0.238 0.000 1.003 174 A HN 0.379 nan 8.150 nan 0.000 0.497 175 P HA 0.204 nan 4.420 nan 0.000 0.271 175 P C 0.521 177.676 177.300 -0.240 0.000 1.220 175 P CA 0.459 63.356 63.100 -0.338 0.000 0.768 175 P CB 1.369 32.908 31.700 -0.269 0.000 0.848 176 A N 4.054 126.791 122.820 -0.139 0.000 1.872 176 A HA -0.111 4.209 4.320 0.001 0.000 0.214 176 A C 1.266 178.825 177.584 -0.041 0.000 1.187 176 A CA 1.397 53.389 52.037 -0.075 0.000 0.614 176 A CB -0.739 18.230 19.000 -0.052 0.000 0.826 176 A HN 0.610 nan 8.150 nan 0.000 0.442 177 N N 0.118 118.797 118.700 -0.034 0.000 2.791 177 N HA 0.305 5.046 4.740 0.001 0.000 0.265 177 N C -2.964 172.547 175.510 0.002 0.000 1.580 177 N CA -1.543 51.506 53.050 -0.002 0.000 0.809 177 N CB 1.078 39.571 38.487 0.010 0.000 1.178 177 N HN 0.212 nan 8.380 nan 0.000 0.499 178 P HA 0.280 nan 4.420 nan 0.000 0.281 178 P C 0.149 177.435 177.300 -0.022 0.000 1.249 178 P CA -0.176 62.931 63.100 0.011 0.000 0.810 178 P CB 1.688 33.411 31.700 0.039 0.000 1.008 179 E N 0.321 120.477 120.200 -0.073 0.000 2.118 179 E HA -0.045 4.306 4.350 0.001 0.000 0.195 179 E C 0.285 176.599 176.600 -0.476 0.000 0.992 179 E CA 1.256 57.489 56.400 -0.278 0.000 0.804 179 E CB -0.194 29.317 29.700 -0.315 0.000 0.741 179 E HN 0.239 nan 8.360 nan 0.000 0.458 180 V N -0.033 119.726 119.914 -0.258 0.000 2.623 180 V HA 0.230 4.351 4.120 0.001 0.000 0.304 180 V C -1.012 175.121 176.094 0.065 0.000 1.054 180 V CA -0.845 61.359 62.300 -0.160 0.000 0.882 180 V CB 1.752 33.477 31.823 -0.162 0.000 1.002 180 V HN 0.170 nan 8.190 nan 0.000 0.424 181 H N 3.722 122.779 119.070 -0.022 0.000 2.685 181 H HA 0.669 5.225 4.556 0.000 0.000 0.307 181 H C -1.409 173.888 175.328 -0.052 0.000 1.017 181 H CA -0.659 55.402 56.048 0.022 0.000 1.237 181 H CB 1.640 31.438 29.762 0.060 0.000 1.409 181 H HN 0.487 nan 8.280 nan 0.000 0.488 182 V N 6.642 126.626 119.914 0.116 0.000 2.333 182 V HA 0.107 4.227 4.120 0.001 0.000 0.274 182 V C 0.102 176.097 176.094 -0.165 0.000 1.028 182 V CA -0.709 61.549 62.300 -0.070 0.000 0.851 182 V CB 1.041 32.833 31.823 -0.051 0.000 1.000 182 V HN 0.767 nan 8.190 nan 0.000 0.456 183 K N 3.627 123.829 120.400 -0.329 0.000 2.155 183 K HA 0.156 4.477 4.320 0.001 0.000 0.240 183 K C 0.466 176.696 176.600 -0.616 0.000 1.193 183 K CA -0.134 55.874 56.287 -0.465 0.000 1.104 183 K CB -0.236 31.908 32.500 -0.592 0.000 1.558 183 K HN 0.458 nan 8.250 nan 0.000 0.313 184 N N 2.647 121.181 118.700 -0.277 0.000 2.906 184 N HA -0.033 4.708 4.740 0.001 0.000 0.282 184 N C -1.532 173.939 175.510 -0.065 0.000 1.293 184 N CA -0.025 52.920 53.050 -0.175 0.000 1.059 184 N CB -0.162 38.278 38.487 -0.078 0.000 1.388 184 N HN 0.319 nan 8.380 nan 0.000 0.533 185 Y N -2.654 117.596 120.300 -0.082 0.000 2.477 185 Y HA 0.452 5.002 4.550 0.001 0.000 0.347 185 Y C 0.252 176.116 175.900 -0.061 0.000 0.981 185 Y CA -1.436 56.621 58.100 -0.070 0.000 1.033 185 Y CB 0.737 39.154 38.460 -0.072 0.000 1.245 185 Y HN 0.020 nan 8.280 nan 0.000 0.455 186 E N 1.188 121.426 120.200 0.063 0.000 2.269 186 E HA -0.246 4.104 4.350 0.001 0.000 0.223 186 E C -1.402 175.158 176.600 -0.067 0.000 1.244 186 E CA 0.669 57.075 56.400 0.010 0.000 0.713 186 E CB -0.716 29.016 29.700 0.054 0.000 1.178 186 E HN 0.538 nan 8.360 nan 0.000 0.370 187 L N -0.055 121.114 121.223 -0.089 0.000 2.438 187 L HA 0.471 4.811 4.340 0.001 0.000 0.270 187 L C -2.608 174.213 176.870 -0.081 0.000 0.972 187 L CA -1.876 52.895 54.840 -0.115 0.000 0.831 187 L CB 1.563 43.509 42.059 -0.188 0.000 1.273 187 L HN -0.259 nan 8.230 nan 0.000 0.405 188 P HA 0.148 nan 4.420 nan 0.000 0.268 188 P C 0.932 178.199 177.300 -0.056 0.000 1.205 188 P CA -0.413 62.655 63.100 -0.054 0.000 0.771 188 P CB 0.958 32.629 31.700 -0.047 0.000 0.858 189 V N 1.914 121.798 119.914 -0.049 0.000 2.324 189 V HA -0.274 3.846 4.120 0.001 0.000 0.250 189 V C 2.292 178.360 176.094 -0.043 0.000 1.060 189 V CA 1.731 64.002 62.300 -0.048 0.000 1.042 189 V CB -0.774 31.023 31.823 -0.044 0.000 0.650 189 V HN 0.601 nan 8.190 nan 0.000 0.450 190 Q N -0.253 119.523 119.800 -0.041 0.000 2.096 190 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 190 Q C 2.040 178.020 176.000 -0.033 0.000 0.982 190 Q CA 1.886 57.669 55.803 -0.034 0.000 0.850 190 Q CB -0.568 28.150 28.738 -0.033 0.000 0.901 190 Q HN 0.673 nan 8.270 nan 0.000 0.422 191 D N 0.458 120.834 120.400 -0.041 0.000 2.144 191 D HA -0.088 4.553 4.640 0.001 0.000 0.200 191 D C 1.750 178.023 176.300 -0.045 0.000 0.978 191 D CA 1.405 55.379 54.000 -0.044 0.000 0.833 191 D CB -0.218 40.548 40.800 -0.056 0.000 0.961 191 D HN 0.257 nan 8.370 nan 0.000 0.470 192 A N 0.455 123.242 122.820 -0.054 0.000 1.877 192 A HA -0.129 4.191 4.320 0.001 0.000 0.216 192 A C 2.452 180.019 177.584 -0.028 0.000 1.186 192 A CA 1.212 53.217 52.037 -0.054 0.000 0.620 192 A CB -0.818 18.143 19.000 -0.065 0.000 0.822 192 A HN 0.140 nan 8.150 nan 0.000 0.443 193 V N 0.307 120.208 119.914 -0.023 0.000 2.343 193 V HA -0.274 3.846 4.120 0.001 0.000 0.247 193 V C 2.538 178.637 176.094 0.008 0.000 1.051 193 V CA 2.398 64.694 62.300 -0.007 0.000 1.036 193 V CB -0.663 31.156 31.823 -0.008 0.000 0.654 193 V HN 0.692 nan 8.190 nan 0.000 0.451 194 K N -0.122 120.278 120.400 0.001 0.000 2.097 194 K HA -0.273 4.048 4.320 0.001 0.000 0.206 194 K C 2.281 178.895 176.600 0.023 0.000 1.049 194 K CA 1.851 58.144 56.287 0.009 0.000 0.933 194 K CB -0.141 32.357 32.500 -0.002 0.000 0.717 194 K HN 0.560 nan 8.250 nan 0.000 0.442 195 Q N 0.567 120.376 119.800 0.014 0.000 2.084 195 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 195 Q C 1.941 177.987 176.000 0.077 0.000 0.978 195 Q CA 1.692 57.513 55.803 0.030 0.000 0.844 195 Q CB -0.046 28.691 28.738 -0.001 0.000 0.898 195 Q HN 0.409 nan 8.270 nan 0.000 0.426 196 I N 0.168 120.779 120.570 0.068 0.000 2.202 196 I HA -0.273 3.897 4.170 0.001 0.000 0.242 196 I C 2.222 178.430 176.117 0.152 0.000 1.091 196 I CA 0.936 62.302 61.300 0.110 0.000 1.368 196 I CB -0.207 37.832 38.000 0.066 0.000 1.058 196 I HN 0.251 nan 8.210 nan 0.000 0.410 197 I N 0.736 121.364 120.570 0.096 0.000 2.226 197 I HA -0.304 3.867 4.170 0.001 0.000 0.245 197 I C 2.045 178.210 176.117 0.079 0.000 1.100 197 I CA 1.358 62.709 61.300 0.085 0.000 1.374 197 I CB -0.472 37.560 38.000 0.053 0.000 1.057 197 I HN 0.241 nan 8.210 nan 0.000 0.413 198 D N 0.063 120.506 120.400 0.073 0.000 2.117 198 D HA -0.247 4.394 4.640 0.001 0.000 0.197 198 D C 1.914 178.249 176.300 0.057 0.000 0.987 198 D CA 1.332 55.362 54.000 0.051 0.000 0.829 198 D CB -0.415 40.414 40.800 0.048 0.000 0.961 198 D HN 0.377 nan 8.370 nan 0.000 0.460 199 Y N 1.424 121.739 120.300 0.024 0.000 2.181 199 Y HA -0.153 4.398 4.550 0.000 0.000 0.288 199 Y C 2.098 178.015 175.900 0.028 0.000 1.146 199 Y CA 1.243 59.360 58.100 0.028 0.000 1.164 199 Y CB -0.388 38.105 38.460 0.054 0.000 0.982 199 Y HN -0.072 nan 8.280 nan 0.000 0.515 200 L N -0.203 121.027 121.223 0.012 0.000 2.083 200 L HA -0.228 4.113 4.340 0.001 0.000 0.209 200 L C 2.062 178.843 176.870 -0.149 0.000 1.083 200 L CA 1.520 56.373 54.840 0.021 0.000 0.752 200 L CB -0.592 41.584 42.059 0.196 0.000 0.899 200 L HN 0.210 nan 8.230 nan 0.000 0.433 201 D N -0.465 119.870 120.400 -0.108 0.000 2.149 201 D HA -0.140 4.500 4.640 0.001 0.000 0.201 201 D C 2.267 178.445 176.300 -0.204 0.000 0.972 201 D CA 1.952 55.884 54.000 -0.114 0.000 0.835 201 D CB -0.184 40.584 40.800 -0.054 0.000 0.966 201 D HN 0.390 nan 8.370 nan 0.000 0.476 202 T N -0.897 113.505 114.554 -0.253 0.000 2.929 202 T HA -0.102 4.248 4.350 0.001 0.000 0.271 202 T C 1.440 175.909 174.700 -0.385 0.000 1.085 202 T CA 0.800 62.740 62.100 -0.267 0.000 1.125 202 T CB 0.062 68.786 68.868 -0.240 0.000 0.874 202 T HN -0.078 nan 8.240 nan 0.000 0.494 203 K N 0.695 120.731 120.400 -0.606 0.000 2.358 203 K HA 0.336 4.657 4.320 0.001 0.000 0.197 203 K C 1.598 177.789 176.600 -0.681 0.000 1.025 203 K CA 0.524 56.327 56.287 -0.807 0.000 1.104 203 K CB -0.046 31.549 32.500 -1.508 0.000 0.855 203 K HN 0.543 nan 8.250 nan 0.000 0.531 204 G N 1.875 110.432 108.800 -0.406 0.000 2.198 204 G HA2 -0.298 3.662 3.960 0.001 0.000 0.260 204 G HA3 -0.298 3.662 3.960 0.001 0.000 0.260 204 G C 0.381 175.241 174.900 -0.067 0.000 1.025 204 G CA 0.320 45.306 45.100 -0.190 0.000 0.769 204 G HN 0.223 nan 8.290 nan 0.000 0.507 205 Y N -0.673 119.605 120.300 -0.037 0.000 2.457 205 Y HA 0.338 4.889 4.550 0.001 0.000 0.292 205 Y C 1.999 177.906 175.900 0.012 0.000 1.125 205 Y CA 0.398 58.496 58.100 -0.003 0.000 1.254 205 Y CB 0.049 38.512 38.460 0.005 0.000 1.012 205 Y HN 0.367 nan 8.280 nan 0.000 0.555 206 L N 1.353 122.664 121.223 0.147 0.000 2.334 206 L HA 0.396 4.737 4.340 0.001 0.000 0.270 206 L C -1.867 175.040 176.870 0.063 0.000 1.018 206 L CA -2.225 52.674 54.840 0.099 0.000 0.811 206 L CB 1.121 43.228 42.059 0.080 0.000 1.271 206 L HN -0.140 nan 8.230 nan 0.000 0.443 207 P HA 0.162 nan 4.420 nan 0.000 0.275 207 P C -0.778 176.540 177.300 0.030 0.000 1.266 207 P CA -0.519 62.605 63.100 0.041 0.000 0.793 207 P CB 0.544 32.269 31.700 0.042 0.000 1.074 208 A N 0.998 123.831 122.820 0.022 0.000 2.531 208 A HA 0.027 4.347 4.320 0.001 0.000 0.236 208 A C 0.537 178.131 177.584 0.017 0.000 1.062 208 A CA 0.094 52.140 52.037 0.015 0.000 0.760 208 A CB -0.577 18.430 19.000 0.012 0.000 0.995 208 A HN 0.439 nan 8.150 nan 0.000 0.501 209 K N 1.025 121.433 120.400 0.013 0.000 2.414 209 K HA 0.086 4.406 4.320 0.001 0.000 0.272 209 K C -0.221 176.387 176.600 0.013 0.000 0.993 209 K CA 0.025 56.320 56.287 0.013 0.000 0.964 209 K CB 0.308 32.814 32.500 0.009 0.000 0.925 209 K HN 0.498 nan 8.250 nan 0.000 0.487 210 K N 2.619 123.028 120.400 0.014 0.000 2.350 210 K HA 0.059 4.379 4.320 0.001 0.000 0.279 210 K C 0.088 176.694 176.600 0.010 0.000 1.027 210 K CA 0.298 56.593 56.287 0.013 0.000 0.969 210 K CB 0.546 33.054 32.500 0.015 0.000 0.954 210 K HN 0.418 nan 8.250 nan 0.000 0.474 211 E N 0.000 120.205 120.200 0.009 0.000 2.725 211 E HA 0.000 4.350 4.350 0.001 0.000 0.291 211 E CA 0.000 56.404 56.400 0.006 0.000 0.976 211 E CB 0.000 29.703 29.700 0.006 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440