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 2j8q_1_B DATA FIRST_RESID 29 DATA SEQUENCE KPLTLERTIN LYPLTNYTFG TKEPLYEKDS SVAARFQRMR EEFDKIGMRR DATA SEQUENCE TVEGVLIVHE HRLPHVLLLQ LGTTFFKLPG GELNPGEDEV EGLKRLMTEI DATA SEQUENCE LGRQDXXXXD WVIDDCIGNW WRPNFEPPQY PYIPAHITKP KEHKKLFLVQ DATA SEQUENCE LQEKALFAVP KNYKLVAAPL FELYDNAPGY GPIISSLPQL LSRFNFIYN 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.595 176.600 -0.008 0.000 0.988 29 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 29 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 30 P HA 0.033 nan 4.420 nan 0.000 0.266 30 P C 0.567 177.862 177.300 -0.010 0.000 1.193 30 P CA -0.118 62.978 63.100 -0.006 0.000 0.770 30 P CB 0.562 32.256 31.700 -0.009 0.000 0.836 31 L N 1.000 122.223 121.223 -0.000 0.000 2.362 31 L HA -0.125 4.214 4.340 -0.002 0.000 0.219 31 L C 2.006 178.868 176.870 -0.014 0.000 1.134 31 L CA 1.688 56.530 54.840 0.003 0.000 0.807 31 L CB -0.941 41.132 42.059 0.024 0.000 0.927 31 L HN 0.585 nan 8.230 nan 0.000 0.447 32 T N -4.118 110.424 114.554 -0.019 0.000 3.067 32 T HA 0.005 4.354 4.350 -0.002 0.000 0.257 32 T C 1.647 176.312 174.700 -0.058 0.000 1.105 32 T CA 0.111 62.190 62.100 -0.035 0.000 1.104 32 T CB 0.212 69.067 68.868 -0.021 0.000 0.925 32 T HN 0.036 nan 8.240 nan 0.000 0.498 33 L N 0.730 121.921 121.223 -0.052 0.000 2.408 33 L HA 0.516 4.855 4.340 -0.002 0.000 0.215 33 L C 0.656 177.478 176.870 -0.079 0.000 1.081 33 L CA 0.874 55.677 54.840 -0.061 0.000 0.840 33 L CB -0.162 41.872 42.059 -0.042 0.000 1.002 33 L HN 0.532 nan 8.230 nan 0.000 0.468 34 E N 0.135 120.292 120.200 -0.072 0.000 2.404 34 E HA 0.214 4.563 4.350 -0.002 0.000 0.298 34 E C -0.791 175.775 176.600 -0.056 0.000 0.908 34 E CA -0.517 55.836 56.400 -0.078 0.000 0.808 34 E CB 0.994 30.661 29.700 -0.054 0.000 1.380 34 E HN -0.165 nan 8.360 nan 0.000 0.392 35 R N 2.809 123.263 120.500 -0.077 0.000 2.198 35 R HA 0.330 4.669 4.340 -0.002 0.000 0.339 35 R C -0.823 175.510 176.300 0.055 0.000 1.020 35 R CA -0.428 55.691 56.100 0.032 0.000 0.864 35 R CB 1.306 31.681 30.300 0.124 0.000 1.105 35 R HN 0.447 nan 8.270 nan 0.000 0.463 36 T N 4.714 119.290 114.554 0.036 0.000 2.743 36 T HA 0.443 4.792 4.350 -0.002 0.000 0.293 36 T C 0.465 175.183 174.700 0.030 0.000 0.945 36 T CA -0.277 61.825 62.100 0.004 0.000 1.030 36 T CB 0.634 69.497 68.868 -0.009 0.000 0.912 36 T HN 0.210 nan 8.240 nan 0.000 0.483 37 I N 3.656 124.233 120.570 0.012 0.000 2.474 37 I HA 0.353 4.522 4.170 -0.002 0.000 0.294 37 I C 0.079 176.226 176.117 0.050 0.000 1.005 37 I CA -0.991 60.350 61.300 0.068 0.000 1.113 37 I CB 1.754 39.828 38.000 0.123 0.000 1.289 37 I HN 0.476 nan 8.210 nan 0.000 0.436 38 N N 6.627 125.328 118.700 0.001 0.000 2.422 38 N HA 0.457 5.196 4.740 -0.002 0.000 0.264 38 N C -0.657 174.703 175.510 -0.250 0.000 1.063 38 N CA -0.247 52.699 53.050 -0.173 0.000 0.959 38 N CB 1.759 40.148 38.487 -0.164 0.000 1.087 38 N HN 0.425 nan 8.380 nan 0.000 0.483 39 L N 2.682 123.697 121.223 -0.347 0.000 2.331 39 L HA 0.529 4.868 4.340 -0.002 0.000 0.275 39 L C -0.736 175.990 176.870 -0.239 0.000 1.022 39 L CA -0.869 53.867 54.840 -0.173 0.000 0.812 39 L CB 0.871 42.894 42.059 -0.060 0.000 1.257 39 L HN 0.394 nan 8.230 nan 0.000 0.435 40 Y N 0.422 120.926 120.300 0.340 0.000 2.576 40 Y HA 0.457 5.006 4.550 -0.001 0.000 0.346 40 Y C -2.274 173.642 175.900 0.028 0.000 1.018 40 Y CA -2.715 55.538 58.100 0.255 0.000 1.050 40 Y CB 1.201 39.752 38.460 0.150 0.000 1.280 40 Y HN 0.378 nan 8.280 nan 0.000 0.474 41 P HA -0.075 nan 4.420 nan 0.000 0.267 41 P C 0.673 177.949 177.300 -0.040 0.000 1.201 41 P CA 0.014 62.887 63.100 -0.379 0.000 0.775 41 P CB 0.747 32.316 31.700 -0.218 0.000 0.854 42 L N 3.381 124.555 121.223 -0.081 0.000 2.191 42 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 42 L C 1.755 178.699 176.870 0.123 0.000 1.103 42 L CA 2.348 57.241 54.840 0.088 0.000 0.769 42 L CB -1.610 40.419 42.059 -0.050 0.000 0.908 42 L HN 0.422 nan 8.230 nan 0.000 0.438 43 T N -4.101 110.453 114.554 -0.000 0.000 3.163 43 T HA -0.028 4.321 4.350 -0.002 0.000 0.260 43 T C 1.418 176.072 174.700 -0.078 0.000 1.156 43 T CA 0.859 62.951 62.100 -0.014 0.000 1.072 43 T CB -0.686 68.158 68.868 -0.040 0.000 0.937 43 T HN 0.283 nan 8.240 nan 0.000 0.528 44 N N 0.650 119.243 118.700 -0.177 0.000 2.461 44 N HA 0.175 4.914 4.740 -0.002 0.000 0.188 44 N C -1.028 174.031 175.510 -0.751 0.000 1.134 44 N CA 0.162 52.915 53.050 -0.495 0.000 0.878 44 N CB -0.021 38.074 38.487 -0.652 0.000 0.972 44 N HN 0.587 nan 8.380 nan 0.000 0.456 45 Y N -1.251 119.048 120.300 -0.002 0.000 2.477 45 Y HA 0.445 4.994 4.550 -0.002 0.000 0.347 45 Y C 0.208 176.150 175.900 0.070 0.000 0.981 45 Y CA -1.274 56.834 58.100 0.013 0.000 1.033 45 Y CB 1.473 40.034 38.460 0.168 0.000 1.245 45 Y HN -0.246 nan 8.280 nan 0.000 0.455 46 T N 0.691 115.347 114.554 0.170 0.000 2.932 46 T HA 0.662 5.011 4.350 -0.002 0.000 0.289 46 T C -0.741 174.125 174.700 0.277 0.000 1.039 46 T CA -0.917 61.302 62.100 0.199 0.000 1.024 46 T CB 1.234 70.118 68.868 0.026 0.000 1.090 46 T HN 0.464 nan 8.240 nan 0.000 0.496 47 F N -0.313 119.724 119.950 0.144 0.000 2.379 47 F HA 0.838 5.364 4.527 -0.002 0.000 0.332 47 F C 0.302 176.158 175.800 0.093 0.000 1.096 47 F CA -0.835 57.256 58.000 0.152 0.000 1.105 47 F CB 0.644 39.714 39.000 0.117 0.000 1.189 47 F HN 0.829 nan 8.300 nan 0.000 0.515 48 G N 0.821 109.595 108.800 -0.043 0.000 2.685 48 G HA2 0.574 4.533 3.960 -0.002 0.000 0.298 48 G HA3 0.574 4.533 3.960 -0.002 0.000 0.298 48 G C -1.652 173.270 174.900 0.035 0.000 1.277 48 G CA -1.047 43.953 45.100 -0.167 0.000 0.986 48 G HN 0.737 nan 8.290 nan 0.000 0.487 49 T N 0.429 114.989 114.554 0.010 0.000 2.809 49 T HA 0.504 4.853 4.350 -0.002 0.000 0.284 49 T C 0.173 174.897 174.700 0.041 0.000 0.992 49 T CA -0.578 61.571 62.100 0.081 0.000 0.957 49 T CB 1.350 70.283 68.868 0.108 0.000 0.942 49 T HN 0.774 nan 8.240 nan 0.000 0.439 50 K N 1.783 122.211 120.400 0.046 0.000 2.296 50 K HA 0.715 5.034 4.320 -0.002 0.000 0.243 50 K C -0.527 176.082 176.600 0.015 0.000 1.082 50 K CA -1.079 55.222 56.287 0.023 0.000 0.929 50 K CB 0.791 33.303 32.500 0.019 0.000 1.353 50 K HN 0.109 nan 8.250 nan 0.000 0.536 51 E N 2.111 122.309 120.200 -0.003 0.000 2.383 51 E HA 0.170 4.520 4.350 -0.002 0.000 0.264 51 E C -2.163 174.395 176.600 -0.071 0.000 1.050 51 E CA -2.133 54.253 56.400 -0.023 0.000 0.896 51 E CB 0.201 29.890 29.700 -0.019 0.000 0.982 51 E HN 0.424 nan 8.360 nan 0.000 0.424 52 P HA -0.018 nan 4.420 nan 0.000 0.265 52 P C -0.329 176.683 177.300 -0.479 0.000 1.193 52 P CA -0.202 62.714 63.100 -0.307 0.000 0.765 52 P CB 0.445 31.888 31.700 -0.428 0.000 0.823 53 L N 5.245 126.283 121.223 -0.310 0.000 2.295 53 L HA 0.406 4.745 4.340 -0.002 0.000 0.285 53 L C -0.910 175.812 176.870 -0.246 0.000 1.035 53 L CA -0.561 54.158 54.840 -0.202 0.000 0.806 53 L CB 0.230 42.295 42.059 0.009 0.000 1.214 53 L HN 0.197 nan 8.230 nan 0.000 0.426 54 Y N 2.909 123.267 120.300 0.096 0.000 2.409 54 Y HA 0.471 5.020 4.550 -0.002 0.000 0.339 54 Y C 0.385 176.324 175.900 0.066 0.000 1.033 54 Y CA -1.064 57.075 58.100 0.065 0.000 1.094 54 Y CB 1.057 39.534 38.460 0.030 0.000 1.210 54 Y HN 0.493 nan 8.280 nan 0.000 0.456 55 E N 1.792 122.132 120.200 0.232 0.000 2.415 55 E HA -0.034 4.315 4.350 -0.002 0.000 0.262 55 E C 0.575 177.237 176.600 0.103 0.000 1.038 55 E CA -0.016 56.469 56.400 0.143 0.000 0.921 55 E CB 0.893 30.666 29.700 0.122 0.000 0.950 55 E HN 0.672 nan 8.360 nan 0.000 0.438 56 K N 0.919 121.358 120.400 0.065 0.000 2.283 56 K HA -0.070 4.249 4.320 -0.002 0.000 0.202 56 K C -0.181 176.431 176.600 0.021 0.000 1.048 56 K CA 0.840 57.152 56.287 0.042 0.000 0.948 56 K CB 0.358 32.875 32.500 0.028 0.000 0.742 56 K HN 0.384 nan 8.250 nan 0.000 0.458 57 D N -0.802 119.604 120.400 0.011 0.000 2.362 57 D HA 0.033 4.672 4.640 -0.002 0.000 0.247 57 D C 0.256 176.549 176.300 -0.013 0.000 1.050 57 D CA -0.084 53.909 54.000 -0.013 0.000 0.839 57 D CB 2.097 42.872 40.800 -0.042 0.000 1.283 57 D HN 0.025 nan 8.370 nan 0.000 0.477 58 S N -0.006 115.680 115.700 -0.023 0.000 2.558 58 S HA 0.095 4.564 4.470 -0.002 0.000 0.217 58 S C 0.791 175.368 174.600 -0.038 0.000 0.975 58 S CA -0.090 58.091 58.200 -0.032 0.000 0.912 58 S CB 0.005 63.181 63.200 -0.039 0.000 0.776 58 S HN 0.508 nan 8.310 nan 0.000 0.526 59 S N -1.002 114.675 115.700 -0.038 0.000 2.672 59 S HA 0.547 5.016 4.470 -0.002 0.000 0.271 59 S C 0.482 175.057 174.600 -0.041 0.000 1.171 59 S CA -0.290 57.886 58.200 -0.039 0.000 0.817 59 S CB 0.894 64.078 63.200 -0.026 0.000 1.150 59 S HN -0.057 nan 8.310 nan 0.000 0.478 60 V N 1.426 121.327 119.914 -0.022 0.000 2.323 60 V HA 0.022 4.141 4.120 -0.002 0.000 0.244 60 V C 3.083 179.248 176.094 0.118 0.000 1.041 60 V CA 2.336 64.649 62.300 0.022 0.000 1.025 60 V CB -1.600 30.259 31.823 0.060 0.000 0.656 60 V HN 1.009 nan 8.190 nan 0.000 0.451 61 A N 0.419 123.298 122.820 0.099 0.000 1.873 61 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 61 A C 2.404 180.039 177.584 0.086 0.000 1.193 61 A CA 2.576 54.679 52.037 0.111 0.000 0.629 61 A CB -0.991 18.040 19.000 0.051 0.000 0.826 61 A HN 0.604 nan 8.150 nan 0.000 0.447 62 A N -0.781 122.054 122.820 0.025 0.000 2.015 62 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 62 A C 2.208 179.777 177.584 -0.025 0.000 1.163 62 A CA 1.686 53.724 52.037 0.000 0.000 0.646 62 A CB -0.465 18.527 19.000 -0.013 0.000 0.806 62 A HN 0.610 nan 8.150 nan 0.000 0.448 63 R N -1.620 118.836 120.500 -0.074 0.000 2.092 63 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 63 R C 1.399 177.559 176.300 -0.232 0.000 1.119 63 R CA 1.659 57.642 56.100 -0.194 0.000 0.970 63 R CB -0.321 29.781 30.300 -0.329 0.000 0.864 63 R HN 0.434 nan 8.270 nan 0.000 0.440 64 F N 0.655 120.618 119.950 0.021 0.000 2.512 64 F HA 0.031 4.557 4.527 -0.002 0.000 0.296 64 F C 2.475 178.243 175.800 -0.052 0.000 1.110 64 F CA 0.782 58.803 58.000 0.035 0.000 1.446 64 F CB -0.305 38.732 39.000 0.062 0.000 1.092 64 F HN 0.136 nan 8.300 nan 0.000 0.554 65 Q N 1.128 120.976 119.800 0.080 0.000 2.016 65 Q HA -0.185 4.154 4.340 -0.002 0.000 0.200 65 Q C 2.373 178.342 176.000 -0.052 0.000 0.978 65 Q CA 1.774 57.562 55.803 -0.026 0.000 0.833 65 Q CB -0.303 28.428 28.738 -0.012 0.000 0.895 65 Q HN 0.293 nan 8.270 nan 0.000 0.427 66 R N -0.517 119.972 120.500 -0.019 0.000 2.105 66 R HA -0.163 4.176 4.340 -0.002 0.000 0.239 66 R C 2.349 178.660 176.300 0.019 0.000 1.135 66 R CA 1.765 57.861 56.100 -0.007 0.000 0.967 66 R CB -0.342 29.955 30.300 -0.005 0.000 0.861 66 R HN 0.492 nan 8.270 nan 0.000 0.442 67 M N 0.225 119.851 119.600 0.043 0.000 2.108 67 M HA -0.218 4.261 4.480 -0.002 0.000 0.261 67 M C 2.079 178.442 176.300 0.105 0.000 1.066 67 M CA 1.749 57.142 55.300 0.154 0.000 1.107 67 M CB -0.051 32.721 32.600 0.287 0.000 1.356 67 M HN 0.159 nan 8.290 nan 0.000 0.406 68 R N -0.001 120.327 120.500 -0.287 0.000 2.083 68 R HA -0.176 4.163 4.340 -0.002 0.000 0.237 68 R C 2.006 178.220 176.300 -0.143 0.000 1.137 68 R CA 2.080 57.770 56.100 -0.684 0.000 0.951 68 R CB -0.546 29.295 30.300 -0.764 0.000 0.851 68 R HN 0.567 nan 8.270 nan 0.000 0.434 69 E N 0.470 120.631 120.200 -0.065 0.000 2.072 69 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 69 E C 1.916 178.559 176.600 0.071 0.000 0.985 69 E CA 1.058 57.463 56.400 0.008 0.000 0.801 69 E CB 0.041 29.739 29.700 -0.003 0.000 0.750 69 E HN 0.435 nan 8.360 nan 0.000 0.452 70 E N 0.076 120.336 120.200 0.100 0.000 2.152 70 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 70 E C 1.732 178.439 176.600 0.178 0.000 0.983 70 E CA 0.384 56.856 56.400 0.120 0.000 0.818 70 E CB -0.087 29.681 29.700 0.112 0.000 0.758 70 E HN 0.182 nan 8.360 nan 0.000 0.467 71 F N 2.306 122.332 119.950 0.126 0.000 2.171 71 F HA -0.199 4.327 4.527 -0.002 0.000 0.300 71 F C 1.491 177.371 175.800 0.133 0.000 1.090 71 F CA 1.452 59.561 58.000 0.181 0.000 1.293 71 F CB 0.118 39.331 39.000 0.355 0.000 1.013 71 F HN -0.094 nan 8.300 nan 0.000 0.486 72 D N 0.329 120.874 120.400 0.243 0.000 2.144 72 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 72 D C 2.109 178.417 176.300 0.014 0.000 0.984 72 D CA 1.340 55.407 54.000 0.113 0.000 0.834 72 D CB -0.210 40.661 40.800 0.118 0.000 0.955 72 D HN 0.364 nan 8.370 nan 0.000 0.465 73 K N -0.135 120.280 120.400 0.024 0.000 1.995 73 K HA 0.085 4.404 4.320 -0.002 0.000 0.207 73 K C 1.993 178.580 176.600 -0.022 0.000 1.041 73 K CA 0.955 57.246 56.287 0.007 0.000 0.942 73 K CB 0.133 32.647 32.500 0.024 0.000 0.731 73 K HN 0.228 nan 8.250 nan 0.000 0.439 74 I N -3.308 117.248 120.570 -0.023 0.000 4.154 74 I HA 0.375 4.544 4.170 -0.002 0.000 0.334 74 I C 0.639 176.710 176.117 -0.077 0.000 1.371 74 I CA -0.291 60.991 61.300 -0.030 0.000 1.110 74 I CB 0.949 38.955 38.000 0.009 0.000 1.085 74 I HN 0.228 nan 8.210 nan 0.000 0.398 75 G N 2.332 111.020 108.800 -0.186 0.000 2.615 75 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 75 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 75 G C -0.193 174.654 174.900 -0.088 0.000 1.339 75 G CA -0.117 44.736 45.100 -0.411 0.000 0.884 75 G HN 0.508 nan 8.290 nan 0.000 0.559 76 M N 0.813 120.446 119.600 0.055 0.000 2.226 76 M HA 0.142 4.621 4.480 -0.002 0.000 0.352 76 M C 1.013 177.476 176.300 0.272 0.000 1.226 76 M CA 0.356 55.882 55.300 0.376 0.000 0.943 76 M CB 0.230 33.032 32.600 0.336 0.000 1.805 76 M HN 0.695 nan 8.290 nan 0.000 0.465 77 R N 5.168 125.847 120.500 0.299 0.000 2.401 77 R HA 0.193 4.532 4.340 -0.002 0.000 0.299 77 R C -0.932 175.456 176.300 0.146 0.000 1.064 77 R CA -0.059 56.159 56.100 0.196 0.000 1.000 77 R CB 0.569 30.981 30.300 0.187 0.000 0.973 77 R HN 0.726 nan 8.270 nan 0.000 0.438 78 R N 3.162 123.718 120.500 0.094 0.000 2.246 78 R HA 0.184 4.523 4.340 -0.002 0.000 0.332 78 R C -0.452 175.842 176.300 -0.010 0.000 0.974 78 R CA -0.509 55.615 56.100 0.040 0.000 0.837 78 R CB 1.701 32.033 30.300 0.054 0.000 1.145 78 R HN 0.695 nan 8.270 nan 0.000 0.467 79 T N -0.952 113.563 114.554 -0.066 0.000 2.912 79 T HA 0.636 4.985 4.350 -0.002 0.000 0.288 79 T C 0.002 174.643 174.700 -0.099 0.000 1.030 79 T CA -0.760 61.300 62.100 -0.067 0.000 1.020 79 T CB 1.768 70.606 68.868 -0.051 0.000 1.056 79 T HN 0.296 nan 8.240 nan 0.000 0.480 80 V N -0.344 119.541 119.914 -0.049 0.000 2.735 80 V HA 0.847 4.966 4.120 -0.002 0.000 0.310 80 V C -0.919 175.171 176.094 -0.006 0.000 1.061 80 V CA -0.974 61.334 62.300 0.013 0.000 0.913 80 V CB 1.682 33.569 31.823 0.108 0.000 1.005 80 V HN 1.097 nan 8.190 nan 0.000 0.428 81 E N 1.807 122.024 120.200 0.028 0.000 2.340 81 E HA 0.675 5.024 4.350 -0.002 0.000 0.273 81 E C -0.579 176.033 176.600 0.020 0.000 0.891 81 E CA -0.759 55.625 56.400 -0.027 0.000 0.757 81 E CB 2.659 32.315 29.700 -0.074 0.000 1.231 81 E HN 1.120 nan 8.360 nan 0.000 0.439 82 G N 0.637 109.399 108.800 -0.064 0.000 2.415 82 G HA2 0.482 4.441 3.960 -0.002 0.000 0.327 82 G HA3 0.482 4.441 3.960 -0.002 0.000 0.327 82 G C -0.764 174.085 174.900 -0.086 0.000 1.182 82 G CA -0.419 44.641 45.100 -0.067 0.000 0.924 82 G HN 0.232 nan 8.290 nan 0.000 0.470 83 V N 3.464 123.351 119.914 -0.045 0.000 2.311 83 V HA 0.304 4.423 4.120 -0.002 0.000 0.275 83 V C -0.515 175.538 176.094 -0.069 0.000 1.022 83 V CA -0.626 61.636 62.300 -0.062 0.000 0.830 83 V CB 0.690 32.495 31.823 -0.031 0.000 1.012 83 V HN 0.482 nan 8.190 nan 0.000 0.452 84 L N 6.742 127.903 121.223 -0.103 0.000 2.295 84 L HA 0.620 4.959 4.340 -0.002 0.000 0.285 84 L C -0.217 176.586 176.870 -0.113 0.000 1.035 84 L CA 0.041 54.825 54.840 -0.093 0.000 0.806 84 L CB 1.361 43.340 42.059 -0.133 0.000 1.214 84 L HN 0.434 nan 8.230 nan 0.000 0.426 85 I N 3.629 124.142 120.570 -0.096 0.000 2.545 85 I HA 0.691 4.860 4.170 -0.002 0.000 0.292 85 I C -0.144 175.925 176.117 -0.080 0.000 1.040 85 I CA -0.892 60.333 61.300 -0.125 0.000 1.068 85 I CB 2.121 39.984 38.000 -0.228 0.000 1.251 85 I HN 0.432 nan 8.210 nan 0.000 0.424 86 V N 1.806 121.694 119.914 -0.043 0.000 3.145 86 V HA 0.734 4.853 4.120 -0.002 0.000 0.311 86 V C -1.145 175.023 176.094 0.123 0.000 1.238 86 V CA -0.577 61.749 62.300 0.043 0.000 1.066 86 V CB 1.928 33.756 31.823 0.008 0.000 1.144 86 V HN 0.932 nan 8.190 nan 0.000 0.465 87 H N -1.122 118.005 119.070 0.094 0.000 2.821 87 H HA 0.843 5.398 4.556 -0.002 0.000 0.373 87 H C -1.202 174.125 175.328 -0.002 0.000 1.165 87 H CA -0.702 55.421 56.048 0.125 0.000 1.154 87 H CB 2.274 32.197 29.762 0.268 0.000 1.765 87 H HN 0.679 nan 8.280 nan 0.000 0.549 88 E N 2.193 122.426 120.200 0.055 0.000 2.255 88 E HA 0.161 4.510 4.350 -0.002 0.000 0.256 88 E C -0.927 175.813 176.600 0.234 0.000 0.887 88 E CA -0.769 55.609 56.400 -0.037 0.000 0.782 88 E CB 0.705 30.271 29.700 -0.224 0.000 1.214 88 E HN 0.926 nan 8.360 nan 0.000 0.417 89 H N 2.206 121.374 119.070 0.163 0.000 2.591 89 H HA -0.199 4.356 4.556 -0.002 0.000 0.325 89 H C 0.120 175.471 175.328 0.039 0.000 1.096 89 H CA 1.046 57.164 56.048 0.116 0.000 1.108 89 H CB -1.249 28.551 29.762 0.064 0.000 1.590 89 H HN 0.609 nan 8.280 nan 0.000 0.399 90 R N -1.891 118.632 120.500 0.037 0.000 3.770 90 R HA -0.194 4.145 4.340 -0.002 0.000 0.305 90 R C -0.793 175.151 176.300 -0.593 0.000 1.184 90 R CA 1.058 56.810 56.100 -0.580 0.000 0.823 90 R CB -1.427 28.571 30.300 -0.504 0.000 1.285 90 R HN 0.438 nan 8.270 nan 0.000 0.499 91 L N 1.161 122.347 121.223 -0.062 0.000 2.376 91 L HA 0.475 4.814 4.340 -0.002 0.000 0.275 91 L C -2.076 174.980 176.870 0.311 0.000 0.987 91 L CA -2.166 52.739 54.840 0.110 0.000 0.828 91 L CB 2.082 44.280 42.059 0.232 0.000 1.249 91 L HN -0.233 nan 8.230 nan 0.000 0.409 92 P HA 0.160 nan 4.420 nan 0.000 0.271 92 P C -1.317 176.004 177.300 0.035 0.000 1.216 92 P CA -0.093 63.072 63.100 0.109 0.000 0.771 92 P CB 0.727 32.347 31.700 -0.134 0.000 0.864 93 H N -0.023 118.994 119.070 -0.090 0.000 2.667 93 H HA 0.377 4.932 4.556 -0.002 0.000 0.353 93 H C -0.407 174.830 175.328 -0.151 0.000 1.072 93 H CA -0.823 55.152 56.048 -0.121 0.000 1.214 93 H CB 1.461 31.171 29.762 -0.087 0.000 1.600 93 H HN 0.020 nan 8.280 nan 0.000 0.527 94 V N 4.343 124.201 119.914 -0.093 0.000 2.546 94 V HA 0.146 4.265 4.120 -0.002 0.000 0.284 94 V C 0.257 176.281 176.094 -0.116 0.000 1.050 94 V CA -0.689 61.537 62.300 -0.123 0.000 0.981 94 V CB 0.965 32.693 31.823 -0.159 0.000 0.990 94 V HN 0.561 nan 8.190 nan 0.000 0.474 95 L N 6.386 127.530 121.223 -0.133 0.000 2.315 95 L HA 0.433 4.772 4.340 -0.002 0.000 0.283 95 L C -0.372 176.414 176.870 -0.140 0.000 1.089 95 L CA 0.081 54.831 54.840 -0.150 0.000 0.833 95 L CB 0.303 42.223 42.059 -0.232 0.000 1.170 95 L HN 0.426 nan 8.230 nan 0.000 0.442 96 L N 4.457 125.629 121.223 -0.085 0.000 2.333 96 L HA 0.559 4.898 4.340 -0.002 0.000 0.269 96 L C -0.411 176.463 176.870 0.006 0.000 1.010 96 L CA -0.793 54.030 54.840 -0.027 0.000 0.818 96 L CB 2.283 44.378 42.059 0.061 0.000 1.306 96 L HN 0.443 nan 8.230 nan 0.000 0.430 97 L N 2.163 123.377 121.223 -0.015 0.000 2.276 97 L HA 0.413 4.752 4.340 -0.002 0.000 0.286 97 L C -0.184 176.722 176.870 0.059 0.000 1.061 97 L CA -0.074 54.770 54.840 0.007 0.000 0.807 97 L CB 1.323 43.302 42.059 -0.133 0.000 1.177 97 L HN 0.582 nan 8.230 nan 0.000 0.429 98 Q N 2.938 122.769 119.800 0.051 0.000 2.322 98 Q HA 0.396 4.735 4.340 -0.002 0.000 0.265 98 Q C -0.643 175.231 176.000 -0.210 0.000 0.985 98 Q CA -0.699 54.980 55.803 -0.206 0.000 0.849 98 Q CB 1.603 30.215 28.738 -0.210 0.000 1.274 98 Q HN 0.590 nan 8.270 nan 0.000 0.449 99 L N 3.271 124.298 121.223 -0.328 0.000 2.912 99 L HA 0.444 4.783 4.340 -0.002 0.000 0.240 99 L C 0.161 176.921 176.870 -0.183 0.000 1.262 99 L CA 0.287 54.957 54.840 -0.284 0.000 1.058 99 L CB 0.846 42.804 42.059 -0.169 0.000 1.383 99 L HN 0.848 nan 8.230 nan 0.000 0.512 100 G N -1.314 107.365 108.800 -0.201 0.000 3.383 100 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.685 100 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.685 100 G C 0.373 175.187 174.900 -0.143 0.000 1.104 100 G CA -0.245 44.771 45.100 -0.141 0.000 0.957 100 G HN 0.151 nan 8.290 nan 0.000 0.461 101 T N 0.577 115.051 114.554 -0.134 0.000 13.157 101 T HA -0.425 3.924 4.350 -0.002 0.000 0.419 101 T C 2.467 177.077 174.700 -0.151 0.000 1.441 101 T CA 3.663 65.704 62.100 -0.099 0.000 2.364 101 T CB -1.752 67.083 68.868 -0.055 0.000 2.813 101 T HN 2.317 nan 8.240 nan 0.000 0.644 102 T N -1.346 113.114 114.554 -0.157 0.000 2.990 102 T HA 0.451 4.800 4.350 -0.002 0.000 0.249 102 T C 0.153 174.775 174.700 -0.129 0.000 1.039 102 T CA 0.021 62.066 62.100 -0.093 0.000 1.036 102 T CB 0.151 69.005 68.868 -0.023 0.000 0.994 102 T HN 0.386 nan 8.240 nan 0.000 0.489 103 F N 2.569 122.255 119.950 -0.441 0.000 2.391 103 F HA 0.676 5.202 4.527 -0.002 0.000 0.359 103 F C -1.521 174.001 175.800 -0.463 0.000 1.122 103 F CA -3.117 54.692 58.000 -0.317 0.000 1.120 103 F CB 0.214 39.101 39.000 -0.189 0.000 1.142 103 F HN -0.013 nan 8.300 nan 0.000 0.483 104 F N 5.536 125.359 119.950 -0.212 0.000 2.508 104 F HA 0.559 5.085 4.527 -0.001 0.000 0.325 104 F C -0.274 175.294 175.800 -0.387 0.000 1.090 104 F CA -0.790 57.069 58.000 -0.235 0.000 0.945 104 F CB 1.939 40.968 39.000 0.049 0.000 1.156 104 F HN 0.418 nan 8.300 nan 0.000 0.463 105 K N 2.276 122.584 120.400 -0.153 0.000 2.512 105 K HA 0.718 5.037 4.320 -0.002 0.000 0.263 105 K C -1.930 174.602 176.600 -0.113 0.000 0.966 105 K CA -0.905 55.276 56.287 -0.177 0.000 0.851 105 K CB 2.083 34.407 32.500 -0.293 0.000 1.395 105 K HN 0.625 nan 8.250 nan 0.000 0.440 106 L N 2.130 123.279 121.223 -0.123 0.000 2.375 106 L HA 0.410 4.749 4.340 -0.002 0.000 0.271 106 L C -1.962 174.805 176.870 -0.171 0.000 1.107 106 L CA -2.227 52.530 54.840 -0.137 0.000 0.806 106 L CB 1.098 43.082 42.059 -0.125 0.000 1.146 106 L HN 0.592 nan 8.230 nan 0.000 0.447 107 P HA 0.220 nan 4.420 nan 0.000 0.268 107 P C -0.111 177.062 177.300 -0.212 0.000 1.204 107 P CA 0.263 63.215 63.100 -0.246 0.000 0.768 107 P CB 1.096 32.614 31.700 -0.303 0.000 0.842 108 G N 0.470 109.154 108.800 -0.195 0.000 2.350 108 G HA2 0.517 4.476 3.960 -0.002 0.000 0.276 108 G HA3 0.517 4.476 3.960 -0.002 0.000 0.276 108 G C -0.746 174.084 174.900 -0.116 0.000 1.313 108 G CA 0.312 45.322 45.100 -0.150 0.000 0.903 108 G HN 0.833 nan 8.290 nan 0.000 0.490 109 G N -1.343 107.406 108.800 -0.084 0.000 2.368 109 G HA2 0.484 4.443 3.960 -0.002 0.000 0.269 109 G HA3 0.484 4.443 3.960 -0.002 0.000 0.269 109 G C -1.546 173.329 174.900 -0.041 0.000 1.291 109 G CA -0.121 44.943 45.100 -0.059 0.000 0.903 109 G HN 0.776 nan 8.290 nan 0.000 0.483 110 E N 0.460 120.645 120.200 -0.025 0.000 2.229 110 E HA 0.483 4.832 4.350 -0.002 0.000 0.283 110 E C 0.120 176.715 176.600 -0.008 0.000 1.030 110 E CA -0.342 56.053 56.400 -0.009 0.000 0.836 110 E CB 1.583 31.287 29.700 0.007 0.000 1.068 110 E HN 0.360 nan 8.360 nan 0.000 0.401 111 L N 2.996 124.217 121.223 -0.003 0.000 2.439 111 L HA 0.133 4.472 4.340 -0.002 0.000 0.269 111 L C 0.504 177.381 176.870 0.013 0.000 1.179 111 L CA -0.015 54.827 54.840 0.002 0.000 0.828 111 L CB 0.251 42.316 42.059 0.009 0.000 1.106 111 L HN 0.518 nan 8.230 nan 0.000 0.467 112 N N 2.070 120.776 118.700 0.011 0.000 2.483 112 N HA 0.231 4.970 4.740 -0.002 0.000 0.269 112 N C -2.458 173.065 175.510 0.021 0.000 1.209 112 N CA -1.318 51.742 53.050 0.016 0.000 0.969 112 N CB 0.537 39.031 38.487 0.012 0.000 1.173 112 N HN 0.384 nan 8.380 nan 0.000 0.475 113 P HA 0.036 nan 4.420 nan 0.000 0.262 113 P C 0.556 177.870 177.300 0.023 0.000 1.199 113 P CA 0.729 63.845 63.100 0.025 0.000 0.763 113 P CB 0.348 32.061 31.700 0.021 0.000 0.790 114 G N 1.787 110.604 108.800 0.028 0.000 2.159 114 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.256 114 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.256 114 G C 0.181 175.095 174.900 0.024 0.000 0.977 114 G CA -0.157 44.959 45.100 0.027 0.000 0.652 114 G HN 0.599 nan 8.290 nan 0.000 0.531 115 E N 0.600 120.813 120.200 0.022 0.000 2.354 115 E HA 0.390 4.739 4.350 -0.002 0.000 0.269 115 E C 0.061 176.670 176.600 0.016 0.000 1.036 115 E CA -0.478 55.931 56.400 0.014 0.000 0.876 115 E CB 0.390 30.095 29.700 0.008 0.000 1.009 115 E HN 0.242 nan 8.360 nan 0.000 0.416 116 D N 2.573 122.978 120.400 0.008 0.000 2.424 116 D HA -0.048 4.591 4.640 -0.002 0.000 0.244 116 D C 0.629 176.922 176.300 -0.013 0.000 1.134 116 D CA 0.510 54.512 54.000 0.004 0.000 0.881 116 D CB 0.876 41.673 40.800 -0.005 0.000 1.191 116 D HN 0.427 nan 8.370 nan 0.000 0.445 117 E N 1.703 121.904 120.200 0.001 0.000 2.110 117 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 117 E C 1.823 178.329 176.600 -0.157 0.000 0.988 117 E CA 0.766 57.163 56.400 -0.005 0.000 0.804 117 E CB 0.170 29.947 29.700 0.128 0.000 0.745 117 E HN 0.345 nan 8.360 nan 0.000 0.458 118 V N 1.395 121.178 119.914 -0.218 0.000 2.407 118 V HA -0.153 3.966 4.120 -0.002 0.000 0.245 118 V C 2.106 178.083 176.094 -0.195 0.000 1.041 118 V CA 1.349 63.444 62.300 -0.341 0.000 1.040 118 V CB -0.246 31.403 31.823 -0.291 0.000 0.671 118 V HN 0.159 nan 8.190 nan 0.000 0.455 119 E N 0.783 120.920 120.200 -0.105 0.000 2.106 119 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 119 E C 2.324 178.888 176.600 -0.061 0.000 0.984 119 E CA 1.407 57.773 56.400 -0.057 0.000 0.806 119 E CB -0.699 28.985 29.700 -0.026 0.000 0.750 119 E HN 0.586 nan 8.360 nan 0.000 0.458 120 G N 1.525 110.284 108.800 -0.068 0.000 2.418 120 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 120 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 120 G C 1.612 176.452 174.900 -0.099 0.000 1.158 120 G CA 0.763 45.825 45.100 -0.062 0.000 0.771 120 G HN 0.232 nan 8.290 nan 0.000 0.545 121 L N 0.714 121.848 121.223 -0.148 0.000 2.046 121 L HA 0.047 4.386 4.340 -0.002 0.000 0.208 121 L C 2.692 179.403 176.870 -0.265 0.000 1.077 121 L CA 1.910 56.628 54.840 -0.204 0.000 0.747 121 L CB -0.560 41.337 42.059 -0.269 0.000 0.896 121 L HN 0.156 nan 8.230 nan 0.000 0.432 122 K N -0.886 119.388 120.400 -0.209 0.000 2.057 122 K HA -0.214 4.105 4.320 -0.002 0.000 0.207 122 K C 2.271 178.834 176.600 -0.061 0.000 1.049 122 K CA 1.558 57.759 56.287 -0.143 0.000 0.931 122 K CB -0.259 32.272 32.500 0.050 0.000 0.714 122 K HN 0.316 nan 8.250 nan 0.000 0.440 123 R N 1.294 121.767 120.500 -0.045 0.000 2.073 123 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 123 R C 2.161 178.432 176.300 -0.049 0.000 1.134 123 R CA 1.259 57.351 56.100 -0.014 0.000 0.952 123 R CB -0.231 30.060 30.300 -0.016 0.000 0.850 123 R HN 0.120 nan 8.270 nan 0.000 0.433 124 L N 0.242 121.400 121.223 -0.109 0.000 2.156 124 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 124 L C 2.602 179.357 176.870 -0.192 0.000 1.095 124 L CA 0.662 55.425 54.840 -0.130 0.000 0.770 124 L CB -0.255 41.724 42.059 -0.134 0.000 0.914 124 L HN 0.258 nan 8.230 nan 0.000 0.439 125 M N -0.759 118.644 119.600 -0.328 0.000 2.117 125 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 125 M C 2.331 178.548 176.300 -0.138 0.000 1.065 125 M CA 1.860 56.839 55.300 -0.535 0.000 1.114 125 M CB -1.378 30.364 32.600 -1.429 0.000 1.361 125 M HN 0.209 nan 8.290 nan 0.000 0.408 126 T N 0.112 114.726 114.554 0.099 0.000 2.812 126 T HA -0.095 4.254 4.350 -0.002 0.000 0.264 126 T C 1.737 176.506 174.700 0.114 0.000 1.042 126 T CA 1.088 63.352 62.100 0.273 0.000 1.140 126 T CB -0.147 68.889 68.868 0.280 0.000 0.870 126 T HN 0.439 nan 8.240 nan 0.000 0.445 127 E N 0.544 120.763 120.200 0.032 0.000 2.097 127 E HA -0.118 4.231 4.350 -0.002 0.000 0.196 127 E C 2.033 178.615 176.600 -0.031 0.000 1.000 127 E CA 1.101 57.499 56.400 -0.004 0.000 0.804 127 E CB -0.236 29.447 29.700 -0.030 0.000 0.740 127 E HN 0.509 nan 8.360 nan 0.000 0.454 128 I N -0.029 120.500 120.570 -0.068 0.000 2.385 128 I HA -0.157 4.012 4.170 -0.002 0.000 0.244 128 I C 2.017 178.097 176.117 -0.061 0.000 1.089 128 I CA 0.829 62.053 61.300 -0.128 0.000 1.410 128 I CB 0.136 37.999 38.000 -0.228 0.000 1.117 128 I HN 0.033 nan 8.210 nan 0.000 0.429 129 L N 0.043 121.287 121.223 0.035 0.000 2.664 129 L HA 0.316 4.655 4.340 -0.002 0.000 0.233 129 L C 1.096 178.147 176.870 0.301 0.000 1.113 129 L CA -0.334 54.609 54.840 0.171 0.000 0.896 129 L CB 0.099 42.280 42.059 0.203 0.000 1.163 129 L HN 0.135 nan 8.230 nan 0.000 0.497 130 G N 0.897 109.844 108.800 0.245 0.000 2.476 130 G HA2 0.445 4.404 3.960 -0.002 0.000 0.286 130 G HA3 0.445 4.404 3.960 -0.002 0.000 0.286 130 G C -0.117 174.842 174.900 0.098 0.000 1.177 130 G CA -0.479 44.734 45.100 0.188 0.000 0.870 130 G HN 0.126 nan 8.290 nan 0.000 0.528 131 R N 0.378 120.911 120.500 0.056 0.000 2.705 131 R HA 0.434 4.773 4.340 -0.002 0.000 0.246 131 R C 0.496 176.803 176.300 0.013 0.000 1.142 131 R CA -0.739 55.376 56.100 0.025 0.000 1.114 131 R CB 0.913 31.214 30.300 0.001 0.000 1.256 131 R HN 0.425 nan 8.270 nan 0.000 0.536 132 Q N 0.793 120.594 119.800 0.003 0.000 1.984 132 Q HA -0.072 4.267 4.340 -0.002 0.000 0.196 132 Q C 0.178 176.172 176.000 -0.010 0.000 0.975 132 Q CA 1.888 57.690 55.803 -0.001 0.000 0.827 132 Q CB -0.251 28.485 28.738 -0.003 0.000 0.894 132 Q HN 0.750 nan 8.270 nan 0.000 0.438 139 W N 0.891 122.193 121.300 0.002 0.000 2.361 139 W HA 0.537 5.196 4.660 -0.002 0.000 0.309 139 W C 0.379 176.896 176.519 -0.004 0.000 1.122 139 W CA -1.006 56.342 57.345 0.006 0.000 1.208 139 W CB 1.275 30.730 29.460 -0.009 0.000 1.246 139 W HN -0.055 nan 8.180 nan 0.000 0.490 140 V N 6.147 126.197 119.914 0.225 0.000 2.334 140 V HA 0.278 4.397 4.120 -0.002 0.000 0.267 140 V C -0.031 176.139 176.094 0.127 0.000 1.040 140 V CA -0.560 61.824 62.300 0.138 0.000 0.866 140 V CB -0.031 31.858 31.823 0.110 0.000 1.019 140 V HN 0.406 nan 8.190 nan 0.000 0.468 141 I N 4.283 124.898 120.570 0.075 0.000 2.464 141 I HA 0.417 4.586 4.170 -0.002 0.000 0.277 141 I C 0.081 176.216 176.117 0.030 0.000 1.040 141 I CA -0.075 61.239 61.300 0.023 0.000 1.153 141 I CB 1.460 39.391 38.000 -0.114 0.000 1.274 141 I HN 0.459 nan 8.210 nan 0.000 0.469 142 D N 2.986 123.442 120.400 0.093 0.000 2.454 142 D HA 0.120 4.759 4.640 -0.002 0.000 0.214 142 D C -0.335 176.073 176.300 0.180 0.000 1.088 142 D CA 0.504 54.573 54.000 0.114 0.000 0.855 142 D CB 0.788 41.651 40.800 0.105 0.000 1.025 142 D HN 0.484 nan 8.370 nan 0.000 0.502 143 D N 0.140 120.685 120.400 0.242 0.000 2.502 143 D HA 0.202 4.841 4.640 -0.002 0.000 0.249 143 D C -0.744 175.777 176.300 0.368 0.000 1.092 143 D CA -0.492 53.684 54.000 0.294 0.000 0.839 143 D CB 2.238 43.243 40.800 0.341 0.000 1.264 143 D HN -0.099 nan 8.370 nan 0.000 0.511 144 C N 3.723 123.179 119.300 0.261 0.000 2.514 144 C HA 0.468 4.927 4.460 -0.002 0.000 0.392 144 C C 1.504 176.515 174.990 0.036 0.000 1.294 144 C CA -0.381 58.627 59.018 -0.018 0.000 1.957 144 C CB -1.190 26.491 27.740 -0.098 0.000 2.541 144 C HN 0.835 nan 8.230 nan 0.000 0.569 145 I N 3.572 124.131 120.570 -0.019 0.000 4.139 145 I HA 0.544 4.713 4.170 -0.002 0.000 0.320 145 I C 0.670 176.815 176.117 0.047 0.000 1.290 145 I CA 0.358 61.715 61.300 0.094 0.000 1.253 145 I CB 0.137 38.262 38.000 0.208 0.000 1.122 145 I HN 0.738 nan 8.210 nan 0.000 0.421 146 G N 0.937 109.720 108.800 -0.028 0.000 2.547 146 G HA2 0.373 4.332 3.960 -0.002 0.000 0.291 146 G HA3 0.373 4.332 3.960 -0.002 0.000 0.291 146 G C -2.232 172.636 174.900 -0.053 0.000 1.471 146 G CA -0.628 44.473 45.100 0.002 0.000 0.798 146 G HN 0.068 nan 8.290 nan 0.000 0.504 147 N N -0.561 118.088 118.700 -0.086 0.000 2.249 147 N HA 0.598 5.337 4.740 -0.002 0.000 0.296 147 N C -1.670 173.661 175.510 -0.299 0.000 1.051 147 N CA -0.263 52.666 53.050 -0.202 0.000 0.815 147 N CB 2.431 40.762 38.487 -0.261 0.000 1.487 147 N HN 0.508 nan 8.380 nan 0.000 0.475 148 W N 0.767 121.856 121.300 -0.353 0.000 2.950 148 W HA 0.572 5.231 4.660 -0.001 0.000 0.340 148 W C -0.706 175.676 176.519 -0.229 0.000 1.139 148 W CA -0.483 56.775 57.345 -0.146 0.000 1.188 148 W CB 1.730 31.136 29.460 -0.090 0.000 1.426 148 W HN 0.206 nan 8.180 nan 0.000 0.531 149 W N 2.415 123.887 121.300 0.288 0.000 2.957 149 W HA 0.417 5.076 4.660 -0.001 0.000 0.336 149 W C -0.513 176.114 176.519 0.181 0.000 1.087 149 W CA -1.269 56.192 57.345 0.194 0.000 1.235 149 W CB 2.242 31.750 29.460 0.079 0.000 1.399 149 W HN 0.093 nan 8.180 nan 0.000 0.480 150 R N 4.381 125.088 120.500 0.345 0.000 2.215 150 R HA 0.245 4.584 4.340 -0.002 0.000 0.337 150 R C -1.650 174.737 176.300 0.145 0.000 1.010 150 R CA -1.416 54.816 56.100 0.221 0.000 0.871 150 R CB 1.476 31.876 30.300 0.166 0.000 1.134 150 R HN 0.033 nan 8.270 nan 0.000 0.477 151 P HA -0.042 nan 4.420 nan 0.000 0.217 151 P C -0.769 176.437 177.300 -0.157 0.000 1.151 151 P CA 1.025 64.131 63.100 0.010 0.000 0.828 151 P CB 0.367 32.092 31.700 0.042 0.000 0.788 152 N N -2.176 116.422 118.700 -0.169 0.000 2.577 152 N HA 0.380 5.119 4.740 -0.002 0.000 0.285 152 N C -0.978 174.329 175.510 -0.339 0.000 1.309 152 N CA -0.743 52.112 53.050 -0.323 0.000 0.798 152 N CB 0.578 38.974 38.487 -0.151 0.000 1.463 152 N HN -0.259 nan 8.380 nan 0.000 0.518 153 F N 0.800 120.708 119.950 -0.071 0.000 2.651 153 F HA 0.306 4.832 4.527 -0.001 0.000 0.369 153 F C 0.154 175.710 175.800 -0.408 0.000 1.187 153 F CA 0.101 58.086 58.000 -0.026 0.000 1.335 153 F CB -0.773 38.246 39.000 0.031 0.000 1.707 153 F HN 0.276 nan 8.300 nan 0.000 0.637 154 E N -0.125 119.855 120.200 -0.366 0.000 2.433 154 E HA 0.290 4.639 4.350 -0.002 0.000 0.278 154 E C -1.934 174.474 176.600 -0.321 0.000 0.976 154 E CA -1.877 54.111 56.400 -0.686 0.000 0.793 154 E CB 1.774 31.289 29.700 -0.309 0.000 1.311 154 E HN -0.142 nan 8.360 nan 0.000 0.460 155 P HA -0.086 nan 4.420 nan 0.000 0.216 155 P C -2.150 175.167 177.300 0.028 0.000 1.154 155 P CA 1.140 64.293 63.100 0.087 0.000 0.865 155 P CB -0.858 30.869 31.700 0.045 0.000 0.789 156 P HA 0.071 nan 4.420 nan 0.000 0.265 156 P C -0.437 176.769 177.300 -0.157 0.000 1.193 156 P CA 0.850 63.879 63.100 -0.118 0.000 0.765 156 P CB 0.271 31.953 31.700 -0.029 0.000 0.823 157 Q N 1.395 120.987 119.800 -0.346 0.000 2.423 157 Q HA 0.589 4.928 4.340 -0.002 0.000 0.278 157 Q C -1.267 174.545 176.000 -0.314 0.000 1.097 157 Q CA -0.625 55.098 55.803 -0.135 0.000 0.809 157 Q CB 2.093 30.868 28.738 0.063 0.000 1.391 157 Q HN 0.394 nan 8.270 nan 0.000 0.428 158 Y N -0.144 120.345 120.300 0.316 0.000 2.524 158 Y HA 0.328 4.877 4.550 -0.002 0.000 0.347 158 Y C -1.927 173.757 175.900 -0.360 0.000 1.005 158 Y CA -2.203 55.842 58.100 -0.092 0.000 1.025 158 Y CB 1.717 39.795 38.460 -0.637 0.000 1.275 158 Y HN 0.476 nan 8.280 nan 0.000 0.460 159 P HA 0.012 nan 4.420 nan 0.000 0.256 159 P C -1.302 175.959 177.300 -0.064 0.000 1.335 159 P CA 0.738 63.326 63.100 -0.852 0.000 0.808 159 P CB -0.311 30.803 31.700 -0.976 0.000 1.305 160 Y N -3.063 117.291 120.300 0.090 0.000 2.689 160 Y HA 0.554 5.103 4.550 -0.001 0.000 0.333 160 Y C -0.780 175.041 175.900 -0.131 0.000 1.208 160 Y CA -2.000 56.085 58.100 -0.025 0.000 1.055 160 Y CB 0.280 38.678 38.460 -0.104 0.000 1.304 160 Y HN -0.379 nan 8.280 nan 0.000 0.455 161 I N 3.549 123.930 120.570 -0.314 0.000 2.312 161 I HA 0.349 4.518 4.170 -0.002 0.000 0.291 161 I C -2.255 173.817 176.117 -0.074 0.000 1.031 161 I CA -1.759 59.298 61.300 -0.405 0.000 1.293 161 I CB 0.830 38.405 38.000 -0.709 0.000 1.403 161 I HN 0.396 nan 8.210 nan 0.000 0.484 162 P HA 0.048 nan 4.420 nan 0.000 0.268 162 P C -0.345 176.902 177.300 -0.088 0.000 1.208 162 P CA -0.353 62.731 63.100 -0.026 0.000 0.777 162 P CB 0.504 32.091 31.700 -0.188 0.000 0.875 163 A N 2.021 124.775 122.820 -0.111 0.000 2.567 163 A HA 0.001 4.320 4.320 -0.002 0.000 0.240 163 A C 0.414 177.905 177.584 -0.156 0.000 1.053 163 A CA 0.677 52.574 52.037 -0.233 0.000 0.755 163 A CB -1.235 17.610 19.000 -0.259 0.000 0.978 163 A HN 0.880 nan 8.150 nan 0.000 0.507 164 H N -1.194 117.836 119.070 -0.066 0.000 3.641 164 H HA -0.179 4.376 4.556 -0.002 0.000 0.193 164 H C -0.348 174.946 175.328 -0.056 0.000 1.013 164 H CA 0.996 57.011 56.048 -0.055 0.000 1.212 164 H CB -1.712 28.023 29.762 -0.045 0.000 1.089 164 H HN 0.556 nan 8.280 nan 0.000 0.339 165 I N 2.307 122.876 120.570 -0.001 0.000 2.347 165 I HA 0.041 4.210 4.170 -0.002 0.000 0.294 165 I C 1.658 177.748 176.117 -0.044 0.000 1.090 165 I CA 0.925 62.209 61.300 -0.027 0.000 1.314 165 I CB 1.026 38.991 38.000 -0.059 0.000 1.423 165 I HN 0.345 nan 8.210 nan 0.000 0.503 166 T N 2.009 116.560 114.554 -0.005 0.000 3.015 166 T HA 0.213 4.562 4.350 -0.002 0.000 0.250 166 T C 0.754 175.476 174.700 0.037 0.000 1.057 166 T CA 0.150 62.252 62.100 0.004 0.000 1.066 166 T CB 0.241 69.125 68.868 0.026 0.000 0.959 166 T HN 0.229 nan 8.240 nan 0.000 0.488 167 K N 2.891 123.326 120.400 0.058 0.000 2.679 167 K HA 0.371 4.690 4.320 -0.002 0.000 0.188 167 K C -3.097 173.555 176.600 0.085 0.000 1.055 167 K CA -1.910 54.462 56.287 0.141 0.000 1.006 167 K CB 1.573 34.218 32.500 0.241 0.000 1.317 167 K HN 0.287 nan 8.250 nan 0.000 0.584 168 P HA 0.131 nan 4.420 nan 0.000 0.271 168 P C 0.339 177.726 177.300 0.145 0.000 1.218 168 P CA -0.295 62.874 63.100 0.115 0.000 0.780 168 P CB 1.096 32.958 31.700 0.270 0.000 0.901 169 K N 0.646 121.026 120.400 -0.034 0.000 2.314 169 K HA 0.065 4.384 4.320 -0.002 0.000 0.198 169 K C 0.757 177.475 176.600 0.198 0.000 1.045 169 K CA 0.816 57.046 56.287 -0.095 0.000 0.988 169 K CB 0.539 32.666 32.500 -0.622 0.000 0.783 169 K HN 0.595 nan 8.250 nan 0.000 0.484 170 E N 0.376 120.697 120.200 0.201 0.000 2.308 170 E HA 0.135 4.484 4.350 -0.002 0.000 0.275 170 E C -1.597 175.135 176.600 0.220 0.000 0.890 170 E CA -0.496 56.029 56.400 0.209 0.000 0.754 170 E CB 1.569 31.365 29.700 0.159 0.000 1.207 170 E HN 0.162 nan 8.360 nan 0.000 0.426 171 H N 4.636 123.717 119.070 0.019 0.000 2.587 171 H HA 0.336 4.891 4.556 -0.002 0.000 0.325 171 H C -1.215 173.988 175.328 -0.208 0.000 1.012 171 H CA -0.820 55.086 56.048 -0.237 0.000 1.213 171 H CB 1.237 30.898 29.762 -0.170 0.000 1.431 171 H HN 0.304 nan 8.280 nan 0.000 0.492 172 K N 5.348 125.553 120.400 -0.326 0.000 2.240 172 K HA 0.215 4.534 4.320 -0.002 0.000 0.271 172 K C -0.973 175.368 176.600 -0.431 0.000 1.018 172 K CA -0.708 55.400 56.287 -0.299 0.000 0.874 172 K CB 0.934 33.374 32.500 -0.100 0.000 1.098 172 K HN 0.534 nan 8.250 nan 0.000 0.458 173 K N 4.824 124.958 120.400 -0.443 0.000 2.292 173 K HA 0.340 4.659 4.320 -0.002 0.000 0.257 173 K C -1.394 174.994 176.600 -0.352 0.000 0.940 173 K CA -0.808 55.221 56.287 -0.431 0.000 0.811 173 K CB 0.881 33.090 32.500 -0.485 0.000 1.120 173 K HN 0.353 nan 8.250 nan 0.000 0.428 174 L N 4.843 125.826 121.223 -0.400 0.000 2.322 174 L HA 0.528 4.867 4.340 -0.002 0.000 0.281 174 L C -1.094 175.502 176.870 -0.457 0.000 1.014 174 L CA -0.156 54.526 54.840 -0.263 0.000 0.815 174 L CB 1.050 43.068 42.059 -0.068 0.000 1.247 174 L HN 0.519 nan 8.230 nan 0.000 0.421 175 F N 2.669 122.612 119.950 -0.012 0.000 2.551 175 F HA 0.487 5.013 4.527 -0.001 0.000 0.316 175 F C -0.088 175.702 175.800 -0.017 0.000 1.089 175 F CA -0.760 57.241 58.000 0.001 0.000 0.915 175 F CB 1.736 40.724 39.000 -0.020 0.000 1.186 175 F HN 0.203 nan 8.300 nan 0.000 0.456 176 L N 4.151 125.477 121.223 0.171 0.000 2.361 176 L HA 0.497 4.836 4.340 -0.002 0.000 0.278 176 L C -1.060 175.850 176.870 0.068 0.000 1.113 176 L CA -0.415 54.444 54.840 0.032 0.000 0.849 176 L CB 0.521 42.485 42.059 -0.158 0.000 1.155 176 L HN 0.385 nan 8.230 nan 0.000 0.452 177 V N 5.523 125.463 119.914 0.043 0.000 2.394 177 V HA 0.263 4.382 4.120 -0.002 0.000 0.282 177 V C -0.055 176.103 176.094 0.107 0.000 1.031 177 V CA -0.559 61.787 62.300 0.077 0.000 0.881 177 V CB 1.536 33.384 31.823 0.041 0.000 0.982 177 V HN 0.760 nan 8.190 nan 0.000 0.451 178 Q N 4.310 124.194 119.800 0.140 0.000 2.279 178 Q HA 0.537 4.876 4.340 -0.002 0.000 0.256 178 Q C -0.826 175.300 176.000 0.209 0.000 0.937 178 Q CA -0.248 55.646 55.803 0.151 0.000 0.933 178 Q CB 1.625 30.442 28.738 0.131 0.000 1.189 178 Q HN 0.601 nan 8.270 nan 0.000 0.417 179 L N 2.589 123.954 121.223 0.236 0.000 2.375 179 L HA 0.199 4.538 4.340 -0.002 0.000 0.271 179 L C 0.590 177.615 176.870 0.258 0.000 1.107 179 L CA -0.864 54.139 54.840 0.273 0.000 0.806 179 L CB 0.836 43.063 42.059 0.279 0.000 1.146 179 L HN 0.478 nan 8.230 nan 0.000 0.447 180 Q N 1.383 121.263 119.800 0.134 0.000 2.535 180 Q HA -0.060 4.279 4.340 -0.002 0.000 0.228 180 Q C 0.884 176.751 176.000 -0.222 0.000 1.062 180 Q CA 0.143 55.930 55.803 -0.028 0.000 0.967 180 Q CB 0.587 29.261 28.738 -0.107 0.000 1.273 180 Q HN 0.603 nan 8.270 nan 0.000 0.554 181 E N 0.596 120.425 120.200 -0.619 0.000 2.097 181 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 181 E C -0.442 175.658 176.600 -0.832 0.000 1.000 181 E CA 1.337 56.975 56.400 -1.269 0.000 0.804 181 E CB 0.369 29.569 29.700 -0.834 0.000 0.740 181 E HN 0.304 nan 8.360 nan 0.000 0.454 182 K N -0.935 119.133 120.400 -0.554 0.000 2.464 182 K HA 0.660 4.979 4.320 -0.002 0.000 0.253 182 K C -1.443 174.949 176.600 -0.347 0.000 0.933 182 K CA -0.516 55.421 56.287 -0.584 0.000 0.801 182 K CB 2.376 34.624 32.500 -0.421 0.000 1.271 182 K HN 0.077 nan 8.250 nan 0.000 0.430 183 A N 1.663 124.314 122.820 -0.282 0.000 2.594 183 A HA 0.747 5.066 4.320 -0.002 0.000 0.291 183 A C -2.111 175.221 177.584 -0.419 0.000 1.105 183 A CA -0.676 51.165 52.037 -0.327 0.000 0.694 183 A CB 1.451 20.189 19.000 -0.438 0.000 1.291 183 A HN 0.512 nan 8.150 nan 0.000 0.410 184 L N 1.001 121.928 121.223 -0.493 0.000 2.343 184 L HA 0.821 5.160 4.340 -0.002 0.000 0.278 184 L C -1.780 174.850 176.870 -0.399 0.000 0.996 184 L CA -0.420 54.202 54.840 -0.363 0.000 0.831 184 L CB 0.532 42.465 42.059 -0.210 0.000 1.232 184 L HN 0.508 nan 8.230 nan 0.000 0.413 185 F N 3.607 123.594 119.950 0.061 0.000 2.425 185 F HA 0.780 5.306 4.527 -0.002 0.000 0.331 185 F C 0.610 176.443 175.800 0.055 0.000 1.085 185 F CA -0.544 57.502 58.000 0.077 0.000 1.028 185 F CB 1.671 40.738 39.000 0.111 0.000 1.177 185 F HN 0.598 nan 8.300 nan 0.000 0.487 186 A N 2.224 125.195 122.820 0.251 0.000 2.291 186 A HA 0.719 5.038 4.320 -0.002 0.000 0.311 186 A C -1.248 176.417 177.584 0.136 0.000 1.224 186 A CA -0.629 51.494 52.037 0.144 0.000 0.821 186 A CB 0.480 19.528 19.000 0.080 0.000 1.172 186 A HN 0.531 nan 8.150 nan 0.000 0.494 187 V N 4.679 124.681 119.914 0.147 0.000 2.398 187 V HA 0.348 4.467 4.120 -0.002 0.000 0.286 187 V C -2.326 173.828 176.094 0.101 0.000 1.026 187 V CA -1.876 60.491 62.300 0.111 0.000 0.868 187 V CB 1.421 33.336 31.823 0.153 0.000 0.982 187 V HN 0.749 nan 8.190 nan 0.000 0.443 188 P HA 0.133 nan 4.420 nan 0.000 0.266 188 P C 0.743 178.116 177.300 0.122 0.000 1.195 188 P CA -0.086 63.063 63.100 0.082 0.000 0.768 188 P CB 0.687 32.447 31.700 0.099 0.000 0.838 189 K N 2.391 122.828 120.400 0.061 0.000 2.127 189 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 189 K C 1.444 178.065 176.600 0.036 0.000 1.047 189 K CA 1.780 58.099 56.287 0.054 0.000 0.927 189 K CB -0.261 32.258 32.500 0.031 0.000 0.716 189 K HN 0.587 nan 8.250 nan 0.000 0.450 190 N N -0.456 118.242 118.700 -0.002 0.000 2.467 190 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 190 N C -0.223 175.157 175.510 -0.216 0.000 1.106 190 N CA 0.595 53.586 53.050 -0.099 0.000 0.892 190 N CB -0.027 38.378 38.487 -0.136 0.000 0.969 190 N HN 0.105 nan 8.380 nan 0.000 0.454 191 Y N 0.395 120.667 120.300 -0.047 0.000 2.457 191 Y HA 0.451 5.000 4.550 -0.002 0.000 0.333 191 Y C 0.579 176.447 175.900 -0.052 0.000 1.119 191 Y CA -0.800 57.262 58.100 -0.063 0.000 1.143 191 Y CB 1.687 40.103 38.460 -0.073 0.000 1.230 191 Y HN -0.310 nan 8.280 nan 0.000 0.469 192 K N 2.153 122.614 120.400 0.101 0.000 2.221 192 K HA 0.411 4.730 4.320 -0.002 0.000 0.258 192 K C -1.635 174.990 176.600 0.043 0.000 0.944 192 K CA -1.052 55.257 56.287 0.037 0.000 0.823 192 K CB 1.943 34.435 32.500 -0.013 0.000 1.113 192 K HN 0.456 nan 8.250 nan 0.000 0.431 193 L N 4.585 125.810 121.223 0.003 0.000 2.264 193 L HA 0.310 4.649 4.340 -0.002 0.000 0.289 193 L C -0.767 176.091 176.870 -0.020 0.000 1.044 193 L CA -0.398 54.428 54.840 -0.024 0.000 0.807 193 L CB 1.231 43.260 42.059 -0.051 0.000 1.192 193 L HN 0.351 nan 8.230 nan 0.000 0.425 194 V N 2.270 122.189 119.914 0.009 0.000 2.864 194 V HA 0.961 5.080 4.120 -0.002 0.000 0.314 194 V C -0.158 175.935 176.094 -0.002 0.000 1.073 194 V CA -0.755 61.562 62.300 0.028 0.000 0.956 194 V CB 1.458 33.350 31.823 0.114 0.000 1.023 194 V HN 0.934 nan 8.190 nan 0.000 0.435 195 A N 2.746 125.569 122.820 0.005 0.000 2.253 195 A HA 0.889 5.208 4.320 -0.002 0.000 0.316 195 A C 0.288 177.915 177.584 0.071 0.000 1.327 195 A CA -0.028 52.022 52.037 0.021 0.000 0.917 195 A CB 0.307 19.303 19.000 -0.006 0.000 1.162 195 A HN 2.057 nan 8.150 nan 0.000 0.535 196 A N 5.582 128.370 122.820 -0.053 0.000 2.260 196 A HA 0.756 5.075 4.320 -0.002 0.000 0.314 196 A C -2.509 174.839 177.584 -0.395 0.000 1.257 196 A CA -1.758 50.140 52.037 -0.232 0.000 0.871 196 A CB 0.253 19.005 19.000 -0.414 0.000 1.166 196 A HN 0.605 nan 8.150 nan 0.000 0.522 197 P HA 0.125 nan 4.420 nan 0.000 0.272 197 P C 0.756 177.608 177.300 -0.747 0.000 1.230 197 P CA -0.286 62.180 63.100 -1.057 0.000 0.788 197 P CB 0.780 31.704 31.700 -1.295 0.000 0.949 198 L N 0.980 121.918 121.223 -0.474 0.000 2.201 198 L HA -0.137 4.202 4.340 -0.002 0.000 0.212 198 L C 2.413 179.198 176.870 -0.141 0.000 1.105 198 L CA 1.486 56.184 54.840 -0.238 0.000 0.775 198 L CB -0.979 41.035 42.059 -0.073 0.000 0.913 198 L HN 0.368 nan 8.230 nan 0.000 0.440 199 F N 0.379 120.286 119.950 -0.071 0.000 2.365 199 F HA -0.083 4.443 4.527 -0.002 0.000 0.300 199 F C 2.303 178.113 175.800 0.016 0.000 1.090 199 F CA 0.972 58.977 58.000 0.009 0.000 1.408 199 F CB -0.647 38.352 39.000 -0.002 0.000 1.060 199 F HN 0.006 nan 8.300 nan 0.000 0.534 200 E N 1.485 121.369 120.200 -0.526 0.000 2.158 200 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 200 E C 1.743 178.227 176.600 -0.193 0.000 0.982 200 E CA 1.304 57.515 56.400 -0.314 0.000 0.823 200 E CB -0.428 28.964 29.700 -0.513 0.000 0.766 200 E HN 0.585 nan 8.360 nan 0.000 0.468 201 L N -0.500 120.543 121.223 -0.301 0.000 2.202 201 L HA 0.087 4.426 4.340 -0.002 0.000 0.205 201 L C 0.824 177.683 176.870 -0.018 0.000 1.083 201 L CA -0.030 54.638 54.840 -0.288 0.000 0.790 201 L CB -0.544 41.289 42.059 -0.377 0.000 0.942 201 L HN 0.127 nan 8.230 nan 0.000 0.452 202 Y N 2.724 122.991 120.300 -0.055 0.000 2.632 202 Y HA -0.061 4.488 4.550 -0.002 0.000 0.329 202 Y C 0.683 176.612 175.900 0.047 0.000 1.174 202 Y CA -0.120 57.989 58.100 0.016 0.000 1.469 202 Y CB -0.160 38.325 38.460 0.042 0.000 1.242 202 Y HN 0.186 nan 8.280 nan 0.000 0.540 203 D N 3.480 123.523 120.400 -0.594 0.000 2.837 203 D HA -0.269 4.370 4.640 -0.002 0.000 0.230 203 D C -0.852 175.343 176.300 -0.175 0.000 1.152 203 D CA 1.159 54.865 54.000 -0.489 0.000 0.736 203 D CB -1.331 39.024 40.800 -0.742 0.000 1.084 203 D HN 0.634 nan 8.370 nan 0.000 0.429 204 N N -0.948 117.718 118.700 -0.057 0.000 2.599 204 N HA 0.461 5.200 4.740 -0.002 0.000 0.309 204 N C 1.112 176.666 175.510 0.074 0.000 1.743 204 N CA 0.459 53.533 53.050 0.039 0.000 0.918 204 N CB 0.087 38.656 38.487 0.136 0.000 1.339 204 N HN 0.203 nan 8.380 nan 0.000 0.493 205 A N 0.846 123.682 122.820 0.027 0.000 1.940 205 A HA -0.047 4.272 4.320 -0.002 0.000 0.219 205 A C -0.514 177.080 177.584 0.017 0.000 1.176 205 A CA 1.327 53.382 52.037 0.030 0.000 0.631 205 A CB -0.962 18.049 19.000 0.020 0.000 0.814 205 A HN 0.335 nan 8.150 nan 0.000 0.446 206 P HA -0.023 nan 4.420 nan 0.000 0.219 206 P C 1.589 178.858 177.300 -0.051 0.000 1.150 206 P CA 1.560 64.650 63.100 -0.016 0.000 0.814 206 P CB -0.258 31.433 31.700 -0.014 0.000 0.787 207 G N -2.181 106.563 108.800 -0.093 0.000 2.426 207 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.214 207 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.214 207 G C 0.703 175.279 174.900 -0.541 0.000 1.156 207 G CA 0.537 45.444 45.100 -0.321 0.000 0.802 207 G HN 0.250 nan 8.290 nan 0.000 0.534 208 Y N -0.226 120.060 120.300 -0.023 0.000 2.499 208 Y HA 0.432 4.981 4.550 -0.002 0.000 0.253 208 Y C 1.337 177.225 175.900 -0.020 0.000 1.105 208 Y CA -0.279 57.797 58.100 -0.040 0.000 1.240 208 Y CB 0.971 39.340 38.460 -0.152 0.000 1.289 208 Y HN 0.421 nan 8.280 nan 0.000 0.534 209 G N 1.416 110.262 108.800 0.077 0.000 2.746 209 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.685 209 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.685 209 G C -2.105 172.771 174.900 -0.039 0.000 1.350 209 G CA -0.471 44.633 45.100 0.007 0.000 0.837 209 G HN -0.015 nan 8.290 nan 0.000 0.564 210 P HA 0.034 nan 4.420 nan 0.000 0.225 210 P C 1.933 179.074 177.300 -0.266 0.000 1.156 210 P CA 1.332 64.364 63.100 -0.113 0.000 0.787 210 P CB 0.154 31.793 31.700 -0.101 0.000 0.802 211 I N -0.719 119.521 120.570 -0.551 0.000 2.270 211 I HA -0.104 4.065 4.170 -0.002 0.000 0.239 211 I C 2.661 178.647 176.117 -0.219 0.000 1.080 211 I CA 0.864 61.759 61.300 -0.675 0.000 1.383 211 I CB -0.657 36.775 38.000 -0.947 0.000 1.097 211 I HN -0.235 nan 8.210 nan 0.000 0.420 212 I N 1.319 121.792 120.570 -0.163 0.000 2.208 212 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 212 I C 2.677 178.750 176.117 -0.073 0.000 1.097 212 I CA 1.862 63.103 61.300 -0.098 0.000 1.363 212 I CB -0.384 37.581 38.000 -0.058 0.000 1.051 212 I HN 0.332 nan 8.210 nan 0.000 0.413 213 S N -0.281 115.408 115.700 -0.017 0.000 2.547 213 S HA -0.085 4.384 4.470 -0.002 0.000 0.235 213 S C 1.717 176.363 174.600 0.078 0.000 0.980 213 S CA 0.874 59.083 58.200 0.016 0.000 0.941 213 S CB -0.426 62.805 63.200 0.052 0.000 0.763 213 S HN 0.530 nan 8.310 nan 0.000 0.532 214 S N 0.260 116.025 115.700 0.109 0.000 2.554 214 S HA 0.359 4.828 4.470 -0.002 0.000 0.226 214 S C 1.345 176.053 174.600 0.180 0.000 0.980 214 S CA -0.455 57.864 58.200 0.198 0.000 0.939 214 S CB -0.543 62.843 63.200 0.310 0.000 0.832 214 S HN 0.462 nan 8.310 nan 0.000 0.486 215 L N 1.018 122.306 121.223 0.108 0.000 2.083 215 L HA 0.052 4.392 4.340 -0.002 0.000 0.209 215 L C -0.765 176.171 176.870 0.110 0.000 1.083 215 L CA 0.995 55.890 54.840 0.092 0.000 0.752 215 L CB -1.681 40.387 42.059 0.014 0.000 0.899 215 L HN 0.251 nan 8.230 nan 0.000 0.433 216 P HA -0.218 nan 4.420 nan 0.000 0.215 216 P C 1.439 178.804 177.300 0.109 0.000 1.157 216 P CA 1.330 64.488 63.100 0.096 0.000 0.874 216 P CB 0.055 31.806 31.700 0.086 0.000 0.790 217 Q N -0.725 119.151 119.800 0.127 0.000 2.061 217 Q HA -0.132 4.207 4.340 -0.002 0.000 0.204 217 Q C 2.179 178.250 176.000 0.117 0.000 0.984 217 Q CA 1.390 57.260 55.803 0.112 0.000 0.846 217 Q CB -1.102 27.724 28.738 0.146 0.000 0.902 217 Q HN 0.243 nan 8.270 nan 0.000 0.421 218 L N -0.334 120.981 121.223 0.153 0.000 2.275 218 L HA -0.106 4.233 4.340 -0.002 0.000 0.215 218 L C 1.647 178.669 176.870 0.254 0.000 1.119 218 L CA 0.685 55.628 54.840 0.172 0.000 0.790 218 L CB -0.223 41.950 42.059 0.190 0.000 0.919 218 L HN 0.266 nan 8.230 nan 0.000 0.443 219 L N -1.099 120.295 121.223 0.285 0.000 2.585 219 L HA 0.029 4.368 4.340 -0.002 0.000 0.226 219 L C 2.561 179.645 176.870 0.357 0.000 1.113 219 L CA 0.310 55.434 54.840 0.473 0.000 0.876 219 L CB -0.136 42.184 42.059 0.434 0.000 1.072 219 L HN 0.252 nan 8.230 nan 0.000 0.468 220 S N 0.893 116.688 115.700 0.159 0.000 2.402 220 S HA -0.215 4.254 4.470 -0.002 0.000 0.229 220 S C 2.046 176.614 174.600 -0.053 0.000 1.021 220 S CA 0.834 59.071 58.200 0.061 0.000 0.974 220 S CB -0.376 62.839 63.200 0.025 0.000 0.800 220 S HN 0.578 nan 8.310 nan 0.000 0.484 221 R N 0.183 120.583 120.500 -0.167 0.000 2.237 221 R HA 0.092 4.431 4.340 -0.002 0.000 0.219 221 R C -0.266 175.758 176.300 -0.460 0.000 1.080 221 R CA 0.336 56.236 56.100 -0.332 0.000 0.995 221 R CB -0.691 29.344 30.300 -0.443 0.000 0.875 221 R HN 0.416 nan 8.270 nan 0.000 0.462 222 F N 1.933 121.705 119.950 -0.295 0.000 2.389 222 F HA 0.167 4.693 4.527 -0.001 0.000 0.337 222 F C 0.820 176.249 175.800 -0.619 0.000 1.112 222 F CA -0.828 56.861 58.000 -0.518 0.000 1.192 222 F CB 0.609 39.112 39.000 -0.827 0.000 1.185 222 F HN -0.000 nan 8.300 nan 0.000 0.552 223 N N 3.181 121.708 118.700 -0.289 0.000 2.678 223 N HA 0.198 4.937 4.740 -0.002 0.000 0.231 223 N C -1.426 173.934 175.510 -0.250 0.000 1.038 223 N CA -0.390 52.523 53.050 -0.228 0.000 0.932 223 N CB 0.196 38.616 38.487 -0.113 0.000 1.176 223 N HN 0.244 nan 8.380 nan 0.000 0.511 224 F N 3.074 122.961 119.950 -0.105 0.000 2.456 224 F HA 0.317 4.843 4.527 -0.001 0.000 0.358 224 F C 0.837 176.275 175.800 -0.603 0.000 1.095 224 F CA -0.478 57.316 58.000 -0.344 0.000 1.216 224 F CB 0.585 39.337 39.000 -0.412 0.000 1.125 224 F HN 0.227 nan 8.300 nan 0.000 0.549 225 I N 4.450 124.807 120.570 -0.355 0.000 2.354 225 I HA 0.155 4.324 4.170 -0.002 0.000 0.292 225 I C -0.811 174.975 176.117 -0.550 0.000 0.989 225 I CA -1.085 59.985 61.300 -0.383 0.000 1.188 225 I CB 0.900 38.790 38.000 -0.185 0.000 1.342 225 I HN 0.434 nan 8.210 nan 0.000 0.457 226 Y N 5.130 125.325 120.300 -0.175 0.000 2.595 226 Y HA 0.333 4.882 4.550 -0.002 0.000 0.336 226 Y C 0.841 176.604 175.900 -0.228 0.000 0.996 226 Y CA -0.587 57.269 58.100 -0.408 0.000 1.260 226 Y CB 0.096 38.171 38.460 -0.641 0.000 1.108 226 Y HN 0.467 nan 8.280 nan 0.000 0.509 227 N N 0.000 118.689 118.700 -0.018 0.000 1.763 227 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 227 N CA 0.000 53.094 53.050 0.073 0.000 0.885 227 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667