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 2c8f_1_G DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL NMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE M 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.440 175.510 -0.116 0.000 1.280 44 N CA 0.000 52.998 53.050 -0.086 0.000 0.885 44 N CB 0.000 38.400 38.487 -0.144 0.000 1.341 45 T N -1.493 112.936 114.554 -0.208 0.000 2.950 45 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 45 T C -1.250 173.218 174.700 -0.386 0.000 1.035 45 T CA -0.295 61.716 62.100 -0.148 0.000 1.028 45 T CB 1.299 70.120 68.868 -0.078 0.000 1.109 45 T HN 0.358 nan 8.240 nan 0.000 0.514 46 Y N 0.156 120.420 120.300 -0.060 0.000 2.391 46 Y HA 0.483 5.033 4.550 0.000 0.000 0.341 46 Y C 0.121 175.945 175.900 -0.127 0.000 0.965 46 Y CA -1.175 56.879 58.100 -0.077 0.000 1.067 46 Y CB 2.209 40.628 38.460 -0.069 0.000 1.199 46 Y HN 0.600 nan 8.280 nan 0.000 0.450 47 Q N 3.412 123.171 119.800 -0.068 0.000 2.276 47 Q HA 0.065 4.405 4.340 -0.000 0.000 0.267 47 Q C -0.764 175.074 176.000 -0.269 0.000 1.135 47 Q CA 0.364 56.008 55.803 -0.265 0.000 0.910 47 Q CB 0.284 28.773 28.738 -0.415 0.000 1.271 47 Q HN 0.679 nan 8.270 nan 0.000 0.417 48 E N 3.937 123.992 120.200 -0.242 0.000 2.183 48 E HA 0.310 4.660 4.350 -0.000 0.000 0.271 48 E C -1.243 175.228 176.600 -0.216 0.000 0.919 48 E CA -0.754 55.589 56.400 -0.095 0.000 0.781 48 E CB 0.752 30.492 29.700 0.066 0.000 1.140 48 E HN 0.534 nan 8.360 nan 0.000 0.402 49 F N 2.415 122.380 119.950 0.024 0.000 2.405 49 F HA 0.163 4.690 4.527 -0.000 0.000 0.355 49 F C 1.445 177.240 175.800 -0.009 0.000 1.121 49 F CA -0.246 57.741 58.000 -0.021 0.000 1.112 49 F CB 1.710 40.684 39.000 -0.044 0.000 1.126 49 F HN 0.504 nan 8.300 nan 0.000 0.481 50 T N -0.773 113.860 114.554 0.133 0.000 3.035 50 T HA -0.006 4.344 4.350 -0.000 0.000 0.259 50 T C 0.479 175.225 174.700 0.077 0.000 1.078 50 T CA 0.125 62.268 62.100 0.071 0.000 1.132 50 T CB -0.213 68.672 68.868 0.030 0.000 0.900 50 T HN 0.347 nan 8.240 nan 0.000 0.480 51 N N 0.235 119.009 118.700 0.124 0.000 2.372 51 N HA 0.402 5.142 4.740 -0.000 0.000 0.291 51 N C 0.724 176.275 175.510 0.068 0.000 1.024 51 N CA -0.757 52.344 53.050 0.085 0.000 0.873 51 N CB 0.893 39.431 38.487 0.084 0.000 1.206 51 N HN -0.021 nan 8.380 nan 0.000 0.486 52 I N 1.606 122.192 120.570 0.027 0.000 2.118 52 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 52 I C 0.771 176.879 176.117 -0.015 0.000 1.070 52 I CA 1.615 62.915 61.300 0.000 0.000 1.327 52 I CB -0.092 37.908 38.000 0.001 0.000 1.034 52 I HN 0.643 nan 8.210 nan 0.000 0.405 53 D N -0.169 120.234 120.400 0.006 0.000 2.162 53 D HA -0.182 4.458 4.640 -0.000 0.000 0.203 53 D C 2.122 178.426 176.300 0.006 0.000 0.967 53 D CA 0.576 54.579 54.000 0.005 0.000 0.840 53 D CB -0.134 40.675 40.800 0.015 0.000 0.972 53 D HN 0.278 nan 8.370 nan 0.000 0.482 54 Q N 0.275 120.100 119.800 0.041 0.000 2.096 54 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 54 Q C 2.066 178.051 176.000 -0.025 0.000 0.993 54 Q CA 1.763 57.625 55.803 0.098 0.000 0.862 54 Q CB -0.120 28.739 28.738 0.203 0.000 0.915 54 Q HN 0.323 nan 8.270 nan 0.000 0.416 55 A N 0.626 123.285 122.820 -0.268 0.000 1.898 55 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 55 A C 1.968 179.332 177.584 -0.368 0.000 1.181 55 A CA 1.617 53.185 52.037 -0.782 0.000 0.620 55 A CB -0.458 18.114 19.000 -0.713 0.000 0.819 55 A HN 0.299 nan 8.150 nan 0.000 0.442 56 K N -0.525 119.775 120.400 -0.166 0.000 2.063 56 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 56 K C 2.126 178.673 176.600 -0.089 0.000 1.048 56 K CA 1.283 57.528 56.287 -0.070 0.000 0.928 56 K CB -0.253 32.251 32.500 0.005 0.000 0.713 56 K HN 0.438 nan 8.250 nan 0.000 0.442 57 A N -0.232 122.559 122.820 -0.049 0.000 1.930 57 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 57 A C 1.845 179.405 177.584 -0.039 0.000 1.176 57 A CA 0.956 52.978 52.037 -0.023 0.000 0.632 57 A CB -0.874 18.139 19.000 0.021 0.000 0.819 57 A HN 0.651 nan 8.150 nan 0.000 0.445 58 W N 1.011 122.192 121.300 -0.197 0.000 2.338 58 W HA -0.109 4.551 4.660 0.000 0.000 0.304 58 W C 2.120 178.473 176.519 -0.276 0.000 1.212 58 W CA 2.125 59.376 57.345 -0.157 0.000 1.264 58 W CB -0.365 29.046 29.460 -0.082 0.000 1.142 58 W HN 0.263 nan 8.180 nan 0.000 0.512 59 G N 0.113 108.704 108.800 -0.348 0.000 2.433 59 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.216 59 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.216 59 G C 1.249 175.821 174.900 -0.547 0.000 1.186 59 G CA 1.310 45.805 45.100 -1.008 0.000 0.779 59 G HN 0.440 nan 8.290 nan 0.000 0.543 60 N N 0.891 119.438 118.700 -0.255 0.000 2.132 60 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 60 N C 2.446 177.896 175.510 -0.101 0.000 1.015 60 N CA 0.901 53.942 53.050 -0.014 0.000 0.864 60 N CB -0.141 38.350 38.487 0.007 0.000 1.006 60 N HN 0.386 nan 8.380 nan 0.000 0.430 61 A N 0.838 123.528 122.820 -0.217 0.000 1.897 61 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 61 A C 2.105 179.493 177.584 -0.327 0.000 1.181 61 A CA 1.002 52.896 52.037 -0.238 0.000 0.620 61 A CB -0.199 18.651 19.000 -0.250 0.000 0.821 61 A HN 0.134 nan 8.150 nan 0.000 0.443 62 Q N -1.380 118.136 119.800 -0.473 0.000 2.124 62 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 62 Q C 1.836 177.416 176.000 -0.699 0.000 0.977 62 Q CA 1.784 57.293 55.803 -0.489 0.000 0.850 62 Q CB -0.766 27.668 28.738 -0.506 0.000 0.901 62 Q HN 0.850 nan 8.270 nan 0.000 0.429 63 Y N 1.448 121.321 120.300 -0.711 0.000 2.293 63 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 63 Y C 2.208 177.753 175.900 -0.593 0.000 1.137 63 Y CA 1.463 59.018 58.100 -0.908 0.000 1.202 63 Y CB 0.027 38.301 38.460 -0.310 0.000 0.990 63 Y HN -0.028 nan 8.280 nan 0.000 0.537 64 K N 1.007 121.206 120.400 -0.334 0.000 2.173 64 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 64 K C 1.156 177.570 176.600 -0.311 0.000 1.046 64 K CA 2.074 58.214 56.287 -0.244 0.000 0.929 64 K CB -0.118 32.297 32.500 -0.143 0.000 0.720 64 K HN 0.525 nan 8.250 nan 0.000 0.453 65 K N -1.817 118.366 120.400 -0.362 0.000 2.455 65 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 65 K C 0.576 177.112 176.600 -0.108 0.000 1.027 65 K CA -0.219 55.943 56.287 -0.208 0.000 1.113 65 K CB 0.235 32.660 32.500 -0.126 0.000 0.850 65 K HN -0.090 nan 8.250 nan 0.000 0.503 66 Y N 1.867 121.988 120.300 -0.297 0.000 2.153 66 Y HA 0.116 4.666 4.550 -0.000 0.000 0.289 66 Y C 1.796 177.566 175.900 -0.216 0.000 1.127 66 Y CA 0.668 58.612 58.100 -0.261 0.000 1.131 66 Y CB -0.889 37.365 38.460 -0.344 0.000 0.995 66 Y HN 0.365 nan 8.280 nan 0.000 0.505 67 G N 0.907 109.641 108.800 -0.110 0.000 2.295 67 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.287 67 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.287 67 G C -0.022 174.851 174.900 -0.046 0.000 1.055 67 G CA 0.226 45.276 45.100 -0.083 0.000 0.922 67 G HN 0.261 nan 8.290 nan 0.000 0.503 68 L N 0.250 121.449 121.223 -0.040 0.000 2.479 68 L HA 0.443 4.783 4.340 -0.000 0.000 0.270 68 L C 1.552 178.419 176.870 -0.006 0.000 1.236 68 L CA 0.291 55.120 54.840 -0.018 0.000 0.823 68 L CB 0.469 42.532 42.059 0.005 0.000 1.098 68 L HN 0.528 nan 8.230 nan 0.000 0.500 69 S N -0.034 115.663 115.700 -0.006 0.000 2.652 69 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 69 S C 0.784 175.390 174.600 0.011 0.000 1.243 69 S CA -0.647 57.554 58.200 0.001 0.000 0.999 69 S CB 1.531 64.730 63.200 -0.002 0.000 0.973 69 S HN 0.524 nan 8.310 nan 0.000 0.544 70 K N 1.562 121.970 120.400 0.014 0.000 2.103 70 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 70 K C 2.354 178.965 176.600 0.018 0.000 1.048 70 K CA 1.866 58.164 56.287 0.019 0.000 0.930 70 K CB -0.794 31.715 32.500 0.017 0.000 0.716 70 K HN 0.653 nan 8.250 nan 0.000 0.444 71 S N 0.711 116.419 115.700 0.014 0.000 2.356 71 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 71 S C 1.734 176.340 174.600 0.010 0.000 1.032 71 S CA 1.369 59.578 58.200 0.014 0.000 1.005 71 S CB -0.301 62.907 63.200 0.013 0.000 0.867 71 S HN 0.377 nan 8.310 nan 0.000 0.449 72 E N 1.187 121.387 120.200 0.000 0.000 2.110 72 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 72 E C 2.118 178.710 176.600 -0.013 0.000 0.988 72 E CA 0.947 57.337 56.400 -0.018 0.000 0.804 72 E CB -0.093 29.585 29.700 -0.037 0.000 0.745 72 E HN 0.446 nan 8.360 nan 0.000 0.458 73 K N 0.670 121.077 120.400 0.012 0.000 2.057 73 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 73 K C 2.075 178.691 176.600 0.026 0.000 1.050 73 K CA 1.133 57.438 56.287 0.030 0.000 0.935 73 K CB 0.001 32.533 32.500 0.053 0.000 0.715 73 K HN 0.080 nan 8.250 nan 0.000 0.439 74 E N 0.629 120.845 120.200 0.026 0.000 2.077 74 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 74 E C 2.001 178.623 176.600 0.037 0.000 0.989 74 E CA 1.099 57.519 56.400 0.033 0.000 0.800 74 E CB -0.100 29.618 29.700 0.030 0.000 0.746 74 E HN 0.313 nan 8.360 nan 0.000 0.452 75 A N 0.965 123.800 122.820 0.026 0.000 1.892 75 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 75 A C 2.196 179.797 177.584 0.028 0.000 1.188 75 A CA 1.454 53.506 52.037 0.025 0.000 0.631 75 A CB -0.711 18.293 19.000 0.007 0.000 0.822 75 A HN 0.189 nan 8.150 nan 0.000 0.447 76 I N -0.672 119.899 120.570 0.001 0.000 2.226 76 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 76 I C 2.376 178.542 176.117 0.082 0.000 1.100 76 I CA 0.991 62.292 61.300 0.003 0.000 1.374 76 I CB -0.271 37.702 38.000 -0.045 0.000 1.057 76 I HN 0.175 nan 8.210 nan 0.000 0.413 77 V N 0.487 120.445 119.914 0.072 0.000 2.231 77 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 77 V C 2.526 178.691 176.094 0.118 0.000 1.054 77 V CA 2.500 64.864 62.300 0.106 0.000 1.015 77 V CB -0.925 30.955 31.823 0.095 0.000 0.638 77 V HN 0.443 nan 8.190 nan 0.000 0.444 78 S N -1.046 114.705 115.700 0.087 0.000 2.372 78 S HA -0.331 4.139 4.470 -0.000 0.000 0.227 78 S C 1.833 176.464 174.600 0.051 0.000 1.044 78 S CA 2.322 60.556 58.200 0.056 0.000 1.050 78 S CB -0.709 62.522 63.200 0.053 0.000 0.901 78 S HN 0.665 nan 8.310 nan 0.000 0.447 79 Y N 2.995 123.281 120.300 -0.024 0.000 2.193 79 Y HA -0.263 4.287 4.550 -0.000 0.000 0.285 79 Y C 2.804 178.698 175.900 -0.010 0.000 1.166 79 Y CA 1.897 59.972 58.100 -0.041 0.000 1.181 79 Y CB -0.923 37.470 38.460 -0.112 0.000 0.976 79 Y HN 0.453 nan 8.280 nan 0.000 0.520 80 T N -2.475 112.134 114.554 0.091 0.000 2.962 80 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 80 T C 1.635 176.313 174.700 -0.036 0.000 1.088 80 T CA 1.426 63.558 62.100 0.053 0.000 1.127 80 T CB -0.222 68.750 68.868 0.173 0.000 0.883 80 T HN 0.363 nan 8.240 nan 0.000 0.493 81 K N 1.521 121.876 120.400 -0.076 0.000 2.098 81 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 81 K C 1.834 178.334 176.600 -0.167 0.000 1.051 81 K CA 1.286 57.474 56.287 -0.166 0.000 0.957 81 K CB 0.144 32.532 32.500 -0.186 0.000 0.738 81 K HN 0.533 nan 8.250 nan 0.000 0.447 82 S N -0.680 114.913 115.700 -0.178 0.000 2.809 82 S HA 0.398 4.868 4.470 -0.000 0.000 0.248 82 S C 1.191 175.663 174.600 -0.214 0.000 1.071 82 S CA -0.153 57.953 58.200 -0.156 0.000 1.059 82 S CB 0.931 64.074 63.200 -0.095 0.000 0.923 82 S HN 0.194 nan 8.310 nan 0.000 0.516 83 A N 2.960 125.547 122.820 -0.388 0.000 1.865 83 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 83 A C 2.475 179.933 177.584 -0.209 0.000 1.191 83 A CA 2.218 53.895 52.037 -0.599 0.000 0.623 83 A CB -1.433 17.080 19.000 -0.812 0.000 0.826 83 A HN 1.131 nan 8.150 nan 0.000 0.444 84 S N -0.685 114.937 115.700 -0.129 0.000 2.423 84 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 84 S C 1.830 176.419 174.600 -0.019 0.000 1.014 84 S CA 1.657 59.834 58.200 -0.039 0.000 0.965 84 S CB -0.647 62.535 63.200 -0.030 0.000 0.785 84 S HN 0.823 nan 8.310 nan 0.000 0.495 85 E N 1.422 121.596 120.200 -0.045 0.000 2.106 85 E HA 0.098 4.448 4.350 -0.000 0.000 0.192 85 E C 1.843 178.426 176.600 -0.027 0.000 0.984 85 E CA 1.192 57.567 56.400 -0.041 0.000 0.806 85 E CB -0.822 28.844 29.700 -0.055 0.000 0.750 85 E HN 0.755 nan 8.360 nan 0.000 0.458 86 I N 0.286 120.864 120.570 0.013 0.000 2.333 86 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 86 I C 1.899 178.113 176.117 0.160 0.000 1.106 86 I CA 1.088 62.444 61.300 0.095 0.000 1.411 86 I CB 0.112 38.236 38.000 0.208 0.000 1.082 86 I HN 0.211 nan 8.210 nan 0.000 0.420 87 N N 0.958 119.770 118.700 0.188 0.000 2.135 87 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 87 N C 1.835 177.427 175.510 0.137 0.000 1.027 87 N CA 1.431 54.609 53.050 0.214 0.000 0.849 87 N CB -0.921 37.703 38.487 0.229 0.000 1.002 87 N HN 0.417 nan 8.380 nan 0.000 0.425 88 G N 1.474 110.324 108.800 0.083 0.000 2.469 88 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 88 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 88 G C 1.633 176.552 174.900 0.032 0.000 1.136 88 G CA 0.873 46.005 45.100 0.053 0.000 0.759 88 G HN 0.327 nan 8.290 nan 0.000 0.562 89 K N -0.442 119.954 120.400 -0.006 0.000 2.116 89 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 89 K C 2.527 179.161 176.600 0.056 0.000 1.052 89 K CA 0.287 56.527 56.287 -0.079 0.000 0.952 89 K CB -0.205 32.113 32.500 -0.304 0.000 0.729 89 K HN 0.249 nan 8.250 nan 0.000 0.446 90 L N 0.825 122.140 121.223 0.154 0.000 2.079 90 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 90 L C 2.419 179.374 176.870 0.141 0.000 1.081 90 L CA 1.429 56.411 54.840 0.236 0.000 0.752 90 L CB -0.282 41.921 42.059 0.240 0.000 0.896 90 L HN 0.138 nan 8.230 nan 0.000 0.433 91 R N -1.043 119.544 120.500 0.144 0.000 2.090 91 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 91 R C 2.343 178.655 176.300 0.020 0.000 1.110 91 R CA 0.743 56.922 56.100 0.132 0.000 0.973 91 R CB -0.193 30.203 30.300 0.160 0.000 0.869 91 R HN 0.350 nan 8.270 nan 0.000 0.440 92 Q N 0.544 120.361 119.800 0.027 0.000 2.046 92 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 92 Q C 1.268 177.259 176.000 -0.015 0.000 0.975 92 Q CA 1.276 57.086 55.803 0.011 0.000 0.836 92 Q CB -0.171 28.578 28.738 0.018 0.000 0.896 92 Q HN 0.420 nan 8.270 nan 0.000 0.428 93 N N 1.161 119.872 118.700 0.017 0.000 2.322 93 N HA -0.020 4.720 4.740 -0.000 0.000 0.194 93 N C -0.500 174.898 175.510 -0.188 0.000 1.126 93 N CA 0.020 53.068 53.050 -0.003 0.000 0.845 93 N CB 0.479 39.070 38.487 0.173 0.000 0.976 93 N HN 0.053 nan 8.380 nan 0.000 0.475 94 K N 0.238 120.381 120.400 -0.429 0.000 3.278 94 K HA -0.202 4.118 4.320 -0.000 0.000 0.270 94 K C 0.896 177.034 176.600 -0.770 0.000 0.955 94 K CA 0.824 56.381 56.287 -1.217 0.000 0.723 94 K CB -2.409 29.495 32.500 -0.992 0.000 1.382 94 K HN 0.509 nan 8.250 nan 0.000 0.461 95 G N -1.622 107.019 108.800 -0.265 0.000 2.155 95 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 95 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 95 G C 0.135 174.987 174.900 -0.080 0.000 0.983 95 G CA 0.190 45.298 45.100 0.013 0.000 0.676 95 G HN 0.351 nan 8.290 nan 0.000 0.528 96 V N 0.951 120.771 119.914 -0.158 0.000 2.370 96 V HA 0.528 4.648 4.120 -0.000 0.000 0.279 96 V C 1.249 177.044 176.094 -0.498 0.000 1.029 96 V CA -0.219 61.944 62.300 -0.229 0.000 0.870 96 V CB 1.475 33.202 31.823 -0.159 0.000 0.984 96 V HN 0.273 nan 8.190 nan 0.000 0.451 97 I N 3.075 123.262 120.570 -0.638 0.000 4.082 97 I HA 0.111 4.281 4.170 -0.000 0.000 0.337 97 I C 1.610 177.186 176.117 -0.901 0.000 1.352 97 I CA 0.043 60.567 61.300 -1.293 0.000 1.097 97 I CB 0.104 37.722 38.000 -0.638 0.000 1.048 97 I HN 0.571 nan 8.210 nan 0.000 0.393 98 N N 1.665 120.098 118.700 -0.444 0.000 2.309 98 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 98 N C 1.768 177.217 175.510 -0.103 0.000 1.018 98 N CA 1.353 54.280 53.050 -0.205 0.000 0.876 98 N CB -0.103 38.308 38.487 -0.127 0.000 0.972 98 N HN 0.387 nan 8.380 nan 0.000 0.434 99 G N -0.450 108.303 108.800 -0.077 0.000 3.233 99 G HA2 0.107 4.067 3.960 -0.000 0.000 0.227 99 G HA3 0.107 4.067 3.960 -0.000 0.000 0.227 99 G C -0.005 175.064 174.900 0.283 0.000 1.175 99 G CA -0.316 44.837 45.100 0.089 0.000 0.781 99 G HN -0.016 nan 8.290 nan 0.000 0.542 100 F N 0.821 120.778 119.950 0.011 0.000 2.370 100 F HA 0.411 4.938 4.527 -0.000 0.000 0.324 100 F C -1.764 174.046 175.800 0.018 0.000 1.116 100 F CA -3.742 54.268 58.000 0.018 0.000 1.123 100 F CB 0.496 39.513 39.000 0.028 0.000 1.238 100 F HN -0.144 nan 8.300 nan 0.000 0.536 101 P HA -0.000 nan 4.420 nan 0.000 0.261 101 P C 0.535 177.910 177.300 0.124 0.000 1.173 101 P CA 0.488 63.655 63.100 0.110 0.000 0.760 101 P CB 0.428 32.161 31.700 0.055 0.000 0.783 102 S N 1.881 117.633 115.700 0.087 0.000 2.447 102 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 102 S C 1.620 176.264 174.600 0.074 0.000 1.006 102 S CA 1.049 59.295 58.200 0.077 0.000 0.957 102 S CB -0.527 62.704 63.200 0.052 0.000 0.773 102 S HN 0.638 nan 8.310 nan 0.000 0.507 103 N N 1.708 120.448 118.700 0.067 0.000 2.171 103 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 103 N C 1.796 177.354 175.510 0.080 0.000 1.021 103 N CA 0.745 53.831 53.050 0.060 0.000 0.854 103 N CB -0.730 37.784 38.487 0.044 0.000 0.994 103 N HN 0.332 nan 8.380 nan 0.000 0.426 104 L N 1.317 122.599 121.223 0.098 0.000 2.131 104 L HA 0.044 4.385 4.340 -0.000 0.000 0.210 104 L C 2.293 179.281 176.870 0.197 0.000 1.092 104 L CA 0.943 55.864 54.840 0.135 0.000 0.759 104 L CB -0.267 41.865 42.059 0.121 0.000 0.903 104 L HN 0.099 nan 8.230 nan 0.000 0.435 105 I N -0.184 120.496 120.570 0.185 0.000 2.286 105 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 105 I C 2.851 179.034 176.117 0.110 0.000 1.115 105 I CA 1.500 62.891 61.300 0.152 0.000 1.392 105 I CB -0.826 37.230 38.000 0.094 0.000 1.065 105 I HN 0.324 nan 8.210 nan 0.000 0.418 106 K N 0.566 121.020 120.400 0.091 0.000 2.103 106 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 106 K C 1.925 178.572 176.600 0.079 0.000 1.052 106 K CA 1.313 57.642 56.287 0.070 0.000 0.945 106 K CB -0.907 31.625 32.500 0.054 0.000 0.722 106 K HN 0.327 nan 8.250 nan 0.000 0.443 107 Q N 0.049 119.905 119.800 0.094 0.000 1.985 107 Q HA -0.140 4.200 4.340 -0.000 0.000 0.207 107 Q C 2.243 178.312 176.000 0.116 0.000 0.996 107 Q CA 2.567 58.427 55.803 0.096 0.000 0.851 107 Q CB -0.550 28.255 28.738 0.112 0.000 0.921 107 Q HN 0.353 nan 8.270 nan 0.000 0.418 108 V N 0.872 120.893 119.914 0.177 0.000 2.380 108 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 108 V C 1.973 178.181 176.094 0.191 0.000 1.063 108 V CA 2.195 64.644 62.300 0.248 0.000 1.055 108 V CB -0.580 31.414 31.823 0.286 0.000 0.657 108 V HN 0.406 nan 8.190 nan 0.000 0.455 109 E N -0.249 120.027 120.200 0.127 0.000 2.072 109 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 109 E C 2.263 178.910 176.600 0.078 0.000 0.985 109 E CA 1.062 57.516 56.400 0.090 0.000 0.801 109 E CB -0.170 29.566 29.700 0.060 0.000 0.750 109 E HN 0.491 nan 8.360 nan 0.000 0.452 110 L N 0.699 121.960 121.223 0.063 0.000 2.083 110 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 110 L C 2.385 179.268 176.870 0.020 0.000 1.083 110 L CA 0.818 55.679 54.840 0.035 0.000 0.752 110 L CB -0.172 41.901 42.059 0.024 0.000 0.899 110 L HN 0.166 nan 8.230 nan 0.000 0.433 111 L N -0.883 120.363 121.223 0.039 0.000 2.056 111 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 111 L C 2.161 179.123 176.870 0.154 0.000 1.078 111 L CA 1.019 55.857 54.840 -0.004 0.000 0.749 111 L CB -0.445 41.563 42.059 -0.085 0.000 0.901 111 L HN 0.265 nan 8.230 nan 0.000 0.433 112 D N -0.166 120.383 120.400 0.249 0.000 2.123 112 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 112 D C 2.083 178.514 176.300 0.218 0.000 0.976 112 D CA 0.942 55.129 54.000 0.312 0.000 0.831 112 D CB 0.045 40.968 40.800 0.205 0.000 0.974 112 D HN 0.166 nan 8.370 nan 0.000 0.469 113 K N 0.897 121.366 120.400 0.115 0.000 2.103 113 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 113 K C 2.141 178.756 176.600 0.024 0.000 1.048 113 K CA 1.510 57.834 56.287 0.062 0.000 0.930 113 K CB 0.022 32.542 32.500 0.033 0.000 0.716 113 K HN 0.087 nan 8.250 nan 0.000 0.444 114 S N -0.020 115.658 115.700 -0.036 0.000 2.399 114 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 114 S C 1.707 176.162 174.600 -0.242 0.000 1.022 114 S CA 0.939 59.036 58.200 -0.173 0.000 0.983 114 S CB -0.641 62.386 63.200 -0.289 0.000 0.803 114 S HN 0.288 nan 8.310 nan 0.000 0.480 115 F N 2.949 122.852 119.950 -0.079 0.000 2.583 115 F HA 0.091 4.618 4.527 0.000 0.000 0.297 115 F C 2.124 177.880 175.800 -0.074 0.000 1.131 115 F CA 0.355 58.303 58.000 -0.087 0.000 1.467 115 F CB -0.696 38.284 39.000 -0.034 0.000 1.097 115 F HN 0.231 nan 8.300 nan 0.000 0.586 116 N N 0.607 119.352 118.700 0.075 0.000 2.223 116 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 116 N C 1.373 176.882 175.510 -0.002 0.000 1.016 116 N CA 1.194 54.266 53.050 0.037 0.000 0.863 116 N CB -0.220 38.279 38.487 0.021 0.000 0.983 116 N HN 0.378 nan 8.380 nan 0.000 0.429 117 K N -0.441 119.920 120.400 -0.065 0.000 2.358 117 K HA 0.273 4.593 4.320 -0.000 0.000 0.197 117 K C 0.239 176.725 176.600 -0.189 0.000 1.025 117 K CA 0.125 56.361 56.287 -0.084 0.000 1.104 117 K CB 0.642 33.092 32.500 -0.084 0.000 0.855 117 K HN 0.081 nan 8.250 nan 0.000 0.531 118 M N 2.511 121.951 119.600 -0.267 0.000 2.158 118 M HA 0.254 4.734 4.480 -0.000 0.000 0.326 118 M C -0.903 175.388 176.300 -0.015 0.000 1.014 118 M CA -0.258 54.785 55.300 -0.429 0.000 0.961 118 M CB 0.765 32.957 32.600 -0.680 0.000 1.327 118 M HN -0.211 nan 8.290 nan 0.000 0.393 119 K N 1.026 121.467 120.400 0.068 0.000 2.328 119 K HA 0.536 4.856 4.320 -0.000 0.000 0.246 119 K C -0.275 176.431 176.600 0.177 0.000 0.955 119 K CA -0.599 55.765 56.287 0.130 0.000 0.817 119 K CB 2.328 34.889 32.500 0.100 0.000 1.208 119 K HN 0.294 nan 8.250 nan 0.000 0.432 120 T N 2.025 116.698 114.554 0.198 0.000 2.799 120 T HA 0.321 4.671 4.350 -0.000 0.000 0.286 120 T C -1.902 172.929 174.700 0.218 0.000 0.973 120 T CA -1.872 60.388 62.100 0.267 0.000 1.035 120 T CB 0.687 69.748 68.868 0.322 0.000 0.932 120 T HN 0.228 nan 8.240 nan 0.000 0.469 121 P HA 0.198 nan 4.420 nan 0.000 0.257 121 P C -0.462 176.950 177.300 0.187 0.000 1.281 121 P CA 0.136 63.337 63.100 0.169 0.000 0.826 121 P CB -0.137 31.640 31.700 0.128 0.000 1.237 122 E N -1.560 118.779 120.200 0.231 0.000 2.380 122 E HA 0.291 4.641 4.350 -0.000 0.000 0.281 122 E C -1.151 175.517 176.600 0.112 0.000 0.999 122 E CA -1.061 55.428 56.400 0.148 0.000 0.800 122 E CB -0.056 29.738 29.700 0.157 0.000 1.228 122 E HN -0.350 nan 8.360 nan 0.000 0.436 123 N N 1.472 120.178 118.700 0.009 0.000 2.132 123 N HA 0.015 4.755 4.740 -0.000 0.000 0.280 123 N C -0.820 174.714 175.510 0.040 0.000 1.318 123 N CA 0.816 53.838 53.050 -0.046 0.000 0.822 123 N CB 0.112 38.367 38.487 -0.386 0.000 1.058 123 N HN 0.540 nan 8.380 nan 0.000 0.489 124 I N 1.693 122.376 120.570 0.188 0.000 2.894 124 I HA 0.280 4.450 4.170 -0.000 0.000 0.302 124 I C -1.007 175.198 176.117 0.146 0.000 1.188 124 I CA -0.793 60.579 61.300 0.119 0.000 1.014 124 I CB 1.606 39.640 38.000 0.057 0.000 1.242 124 I HN 0.193 nan 8.210 nan 0.000 0.430 125 M N 6.996 126.620 119.600 0.040 0.000 2.157 125 M HA 0.501 4.981 4.480 -0.000 0.000 0.354 125 M C -1.136 175.070 176.300 -0.157 0.000 1.170 125 M CA -0.397 54.829 55.300 -0.123 0.000 1.060 125 M CB 1.173 33.681 32.600 -0.154 0.000 1.615 125 M HN 0.369 nan 8.290 nan 0.000 0.460 126 L N 3.037 124.093 121.223 -0.278 0.000 2.333 126 L HA 0.716 5.056 4.340 -0.000 0.000 0.263 126 L C -1.261 175.407 176.870 -0.336 0.000 1.014 126 L CA -0.683 54.084 54.840 -0.122 0.000 0.820 126 L CB 2.319 44.427 42.059 0.081 0.000 1.352 126 L HN 0.478 nan 8.230 nan 0.000 0.421 127 F N -0.008 120.032 119.950 0.151 0.000 2.599 127 F HA 0.742 5.269 4.527 -0.000 0.000 0.311 127 F C -0.212 175.648 175.800 0.100 0.000 1.076 127 F CA -0.712 57.340 58.000 0.086 0.000 0.937 127 F CB 2.198 41.225 39.000 0.045 0.000 1.282 127 F HN 0.244 nan 8.300 nan 0.000 0.460 128 R N 0.067 120.708 120.500 0.235 0.000 2.604 128 R HA 0.631 4.971 4.340 -0.000 0.000 0.270 128 R C -1.065 175.242 176.300 0.011 0.000 1.052 128 R CA -0.802 55.367 56.100 0.114 0.000 0.902 128 R CB 2.200 32.580 30.300 0.134 0.000 1.233 128 R HN 0.922 nan 8.270 nan 0.000 0.455 129 G N 1.643 110.442 108.800 -0.001 0.000 2.389 129 G HA2 0.460 4.420 3.960 -0.000 0.000 0.328 129 G HA3 0.460 4.420 3.960 -0.000 0.000 0.328 129 G C -1.115 173.714 174.900 -0.119 0.000 1.133 129 G CA -0.191 44.891 45.100 -0.030 0.000 0.891 129 G HN 0.498 nan 8.290 nan 0.000 0.485 130 D N 0.192 120.509 120.400 -0.139 0.000 2.645 130 D HA 0.292 4.932 4.640 -0.000 0.000 0.228 130 D C -0.894 175.377 176.300 -0.048 0.000 1.148 130 D CA -0.388 53.522 54.000 -0.150 0.000 0.860 130 D CB 2.818 43.396 40.800 -0.369 0.000 1.548 130 D HN 0.226 nan 8.370 nan 0.000 0.460 131 D N 0.530 120.936 120.400 0.010 0.000 2.348 131 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 131 D C -1.414 174.938 176.300 0.086 0.000 1.110 131 D CA -1.512 52.519 54.000 0.051 0.000 0.967 131 D CB 1.014 41.853 40.800 0.064 0.000 1.139 131 D HN -0.041 nan 8.370 nan 0.000 0.466 132 P HA -0.107 nan 4.420 nan 0.000 0.219 132 P C 0.798 178.189 177.300 0.151 0.000 1.146 132 P CA 1.205 64.375 63.100 0.117 0.000 0.808 132 P CB 0.147 31.929 31.700 0.137 0.000 0.779 133 A N -1.580 121.329 122.820 0.149 0.000 2.172 133 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 133 A C 2.042 179.710 177.584 0.140 0.000 1.154 133 A CA 0.742 52.869 52.037 0.150 0.000 0.701 133 A CB -1.732 17.341 19.000 0.122 0.000 0.789 133 A HN 0.161 nan 8.150 nan 0.000 0.465 134 Y N 0.651 120.965 120.300 0.022 0.000 2.193 134 Y HA -0.204 4.346 4.550 -0.000 0.000 0.285 134 Y C 1.500 177.371 175.900 -0.049 0.000 1.166 134 Y CA 2.077 60.166 58.100 -0.019 0.000 1.181 134 Y CB -0.214 38.206 38.460 -0.066 0.000 0.976 134 Y HN 0.266 nan 8.280 nan 0.000 0.520 135 L N -0.024 121.114 121.223 -0.141 0.000 2.591 135 L HA 0.323 4.663 4.340 -0.000 0.000 0.228 135 L C 0.781 177.781 176.870 0.218 0.000 1.133 135 L CA 0.306 55.041 54.840 -0.176 0.000 0.880 135 L CB -0.518 41.218 42.059 -0.538 0.000 1.033 135 L HN 0.361 nan 8.230 nan 0.000 0.450 136 G N -0.592 108.345 108.800 0.229 0.000 2.592 136 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.685 136 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.685 136 G C 0.444 175.528 174.900 0.307 0.000 1.278 136 G CA -0.253 45.027 45.100 0.300 0.000 0.822 136 G HN 0.069 nan 8.290 nan 0.000 0.652 137 T N -1.517 113.145 114.554 0.180 0.000 2.881 137 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 137 T C 1.862 176.629 174.700 0.112 0.000 1.068 137 T CA 1.962 64.141 62.100 0.132 0.000 1.131 137 T CB -0.107 68.808 68.868 0.080 0.000 0.871 137 T HN 1.012 nan 8.240 nan 0.000 0.479 138 E N 0.665 120.907 120.200 0.071 0.000 2.472 138 E HA -0.075 4.275 4.350 -0.000 0.000 0.200 138 E C 0.900 177.391 176.600 -0.181 0.000 1.046 138 E CA 0.543 56.893 56.400 -0.083 0.000 0.871 138 E CB -0.521 29.065 29.700 -0.189 0.000 0.806 138 E HN 0.640 nan 8.360 nan 0.000 0.533 139 F N 0.686 120.674 119.950 0.063 0.000 2.746 139 F HA 0.152 4.680 4.527 0.000 0.000 0.297 139 F C 2.367 178.206 175.800 0.066 0.000 1.113 139 F CA -0.007 58.037 58.000 0.074 0.000 1.367 139 F CB 0.117 39.179 39.000 0.103 0.000 1.111 139 F HN 0.007 nan 8.300 nan 0.000 0.590 140 Q N 1.109 121.034 119.800 0.208 0.000 2.217 140 Q HA -0.219 4.121 4.340 -0.000 0.000 0.209 140 Q C 1.111 177.175 176.000 0.107 0.000 0.988 140 Q CA 2.004 57.892 55.803 0.141 0.000 0.878 140 Q CB -0.278 28.521 28.738 0.101 0.000 0.909 140 Q HN 0.172 nan 8.270 nan 0.000 0.424 141 N N -2.171 116.579 118.700 0.083 0.000 2.171 141 N HA 0.081 4.821 4.740 -0.000 0.000 0.212 141 N C 0.331 175.873 175.510 0.053 0.000 1.184 141 N CA 0.945 54.029 53.050 0.056 0.000 0.888 141 N CB 0.919 39.426 38.487 0.033 0.000 1.038 141 N HN 0.441 nan 8.380 nan 0.000 0.517 142 T N -2.647 111.949 114.554 0.071 0.000 2.971 142 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 142 T C 1.592 176.371 174.700 0.132 0.000 1.022 142 T CA -0.092 62.051 62.100 0.072 0.000 0.980 142 T CB -0.030 68.849 68.868 0.018 0.000 1.044 142 T HN -0.042 nan 8.240 nan 0.000 0.501 143 L N 0.842 122.180 121.223 0.190 0.000 2.093 143 L HA 0.457 4.797 4.340 -0.000 0.000 0.208 143 L C 0.500 177.447 176.870 0.129 0.000 1.085 143 L CA 1.260 56.232 54.840 0.220 0.000 0.755 143 L CB -0.384 41.815 42.059 0.233 0.000 0.904 143 L HN 0.327 nan 8.230 nan 0.000 0.435 144 L N 0.737 122.016 121.223 0.095 0.000 2.309 144 L HA 0.300 4.640 4.340 -0.000 0.000 0.282 144 L C -0.034 176.868 176.870 0.053 0.000 1.036 144 L CA -0.677 54.199 54.840 0.060 0.000 0.806 144 L CB 1.075 43.163 42.059 0.048 0.000 1.220 144 L HN 0.118 nan 8.230 nan 0.000 0.429 145 N N 0.618 119.343 118.700 0.042 0.000 2.424 145 N HA 0.061 4.801 4.740 -0.000 0.000 0.257 145 N C -0.035 175.491 175.510 0.026 0.000 1.250 145 N CA -0.173 52.898 53.050 0.034 0.000 0.946 145 N CB 0.981 39.486 38.487 0.029 0.000 1.175 145 N HN 0.452 nan 8.380 nan 0.000 0.477 146 S N 1.231 116.945 115.700 0.023 0.000 4.053 146 S HA 0.017 4.487 4.470 -0.000 0.000 0.184 146 S C 0.235 174.843 174.600 0.014 0.000 1.324 146 S CA -0.320 57.891 58.200 0.019 0.000 0.956 146 S CB -1.266 61.944 63.200 0.017 0.000 1.503 146 S HN 0.690 nan 8.310 nan 0.000 0.440 147 N N -1.625 117.083 118.700 0.014 0.000 3.514 147 N HA 0.086 4.826 4.740 -0.000 0.000 0.141 147 N C 0.510 176.024 175.510 0.006 0.000 1.024 147 N CA 0.223 53.278 53.050 0.009 0.000 2.902 147 N CB -0.945 37.547 38.487 0.007 0.000 1.202 147 N HN 0.314 nan 8.380 nan 0.000 0.789 148 G N -0.325 108.480 108.800 0.008 0.000 2.284 148 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.247 148 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.247 148 G C 0.344 175.242 174.900 -0.003 0.000 1.012 148 G CA 0.715 45.817 45.100 0.003 0.000 0.618 148 G HN 1.208 nan 8.290 nan 0.000 0.521 149 T N -0.110 114.442 114.554 -0.003 0.000 2.868 149 T HA 0.657 5.007 4.350 -0.000 0.000 0.292 149 T C 0.626 175.322 174.700 -0.007 0.000 1.028 149 T CA -0.408 61.685 62.100 -0.012 0.000 1.059 149 T CB 1.923 70.786 68.868 -0.009 0.000 0.991 149 T HN 0.482 nan 8.240 nan 0.000 0.531 150 I N 2.679 123.231 120.570 -0.029 0.000 2.441 150 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 150 I C 1.129 177.262 176.117 0.028 0.000 1.049 150 I CA -0.580 60.710 61.300 -0.018 0.000 1.381 150 I CB 0.585 38.520 38.000 -0.107 0.000 1.409 150 I HN 0.695 nan 8.210 nan 0.000 0.523 151 N N 6.570 125.315 118.700 0.075 0.000 2.440 151 N HA -0.055 4.685 4.740 -0.000 0.000 0.265 151 N C 0.889 176.488 175.510 0.148 0.000 1.239 151 N CA 0.446 53.555 53.050 0.099 0.000 0.909 151 N CB 0.830 39.382 38.487 0.109 0.000 1.066 151 N HN 0.621 nan 8.380 nan 0.000 0.474 152 K N 2.422 122.901 120.400 0.132 0.000 2.063 152 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 152 K C 1.234 177.947 176.600 0.189 0.000 1.048 152 K CA 1.622 58.017 56.287 0.181 0.000 0.928 152 K CB 0.106 32.681 32.500 0.125 0.000 0.713 152 K HN 0.556 nan 8.250 nan 0.000 0.442 153 T N 0.554 115.186 114.554 0.130 0.000 2.788 153 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 153 T C 1.796 176.580 174.700 0.140 0.000 1.044 153 T CA 1.267 63.429 62.100 0.103 0.000 1.139 153 T CB -0.171 68.736 68.868 0.065 0.000 0.867 153 T HN 0.374 nan 8.240 nan 0.000 0.454 154 A N 1.122 124.056 122.820 0.191 0.000 1.897 154 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 154 A C 1.967 179.787 177.584 0.393 0.000 1.181 154 A CA 0.974 53.183 52.037 0.287 0.000 0.620 154 A CB -0.875 18.305 19.000 0.300 0.000 0.821 154 A HN 0.424 nan 8.150 nan 0.000 0.443 155 F N 1.522 121.563 119.950 0.152 0.000 2.069 155 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 155 F C 2.121 177.989 175.800 0.113 0.000 1.113 155 F CA 2.143 60.211 58.000 0.112 0.000 1.214 155 F CB -0.432 38.610 39.000 0.070 0.000 0.978 155 F HN 0.245 nan 8.300 nan 0.000 0.474 156 E N 0.725 120.903 120.200 -0.035 0.000 2.118 156 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 156 E C 2.419 179.003 176.600 -0.028 0.000 0.992 156 E CA 1.961 58.279 56.400 -0.136 0.000 0.804 156 E CB -0.992 28.679 29.700 -0.049 0.000 0.741 156 E HN 0.567 nan 8.360 nan 0.000 0.458 157 K N 0.954 121.415 120.400 0.101 0.000 2.057 157 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 157 K C 2.199 178.956 176.600 0.261 0.000 1.050 157 K CA 1.511 57.894 56.287 0.160 0.000 0.935 157 K CB -0.781 31.820 32.500 0.168 0.000 0.715 157 K HN 0.220 nan 8.250 nan 0.000 0.439 158 A N 0.849 123.872 122.820 0.337 0.000 2.021 158 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 158 A C 2.256 179.945 177.584 0.175 0.000 1.163 158 A CA 1.321 53.506 52.037 0.248 0.000 0.676 158 A CB -0.040 18.959 19.000 -0.002 0.000 0.818 158 A HN 0.488 nan 8.150 nan 0.000 0.453 159 K N -0.101 120.312 120.400 0.022 0.000 2.057 159 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 159 K C 2.303 178.879 176.600 -0.040 0.000 1.050 159 K CA 0.995 57.242 56.287 -0.067 0.000 0.935 159 K CB -0.278 32.030 32.500 -0.320 0.000 0.715 159 K HN 0.420 nan 8.250 nan 0.000 0.439 160 A N 1.913 124.704 122.820 -0.048 0.000 1.908 160 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 160 A C 2.060 179.590 177.584 -0.089 0.000 1.181 160 A CA 1.871 53.875 52.037 -0.054 0.000 0.627 160 A CB -0.355 18.620 19.000 -0.041 0.000 0.818 160 A HN 0.237 nan 8.150 nan 0.000 0.445 161 K N -2.473 117.849 120.400 -0.129 0.000 2.103 161 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 161 K C 0.985 177.270 176.600 -0.524 0.000 1.052 161 K CA 1.590 57.637 56.287 -0.401 0.000 0.945 161 K CB -0.113 32.015 32.500 -0.619 0.000 0.722 161 K HN 0.435 nan 8.250 nan 0.000 0.443 162 F N -0.479 119.445 119.950 -0.044 0.000 2.699 162 F HA 0.208 4.735 4.527 0.000 0.000 0.295 162 F C 0.012 175.765 175.800 -0.079 0.000 1.052 162 F CA -0.802 57.159 58.000 -0.064 0.000 1.239 162 F CB -0.037 38.933 39.000 -0.050 0.000 1.018 162 F HN -0.136 nan 8.300 nan 0.000 0.627 163 L N 2.549 123.837 121.223 0.108 0.000 2.628 163 L HA 0.027 4.367 4.340 -0.000 0.000 0.274 163 L C 0.837 177.703 176.870 -0.006 0.000 1.209 163 L CA 0.050 54.911 54.840 0.034 0.000 0.930 163 L CB -0.811 41.252 42.059 0.007 0.000 1.183 163 L HN 0.455 nan 8.230 nan 0.000 0.492 164 N N 2.149 120.825 118.700 -0.038 0.000 2.735 164 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 164 N C -0.900 174.541 175.510 -0.114 0.000 1.083 164 N CA 1.467 54.503 53.050 -0.022 0.000 0.703 164 N CB -0.595 37.942 38.487 0.083 0.000 1.005 164 N HN 0.810 nan 8.380 nan 0.000 0.550 165 K N -0.674 119.572 120.400 -0.258 0.000 2.378 165 K HA 0.460 4.780 4.320 -0.000 0.000 0.244 165 K C -0.988 175.435 176.600 -0.295 0.000 1.039 165 K CA -0.928 55.249 56.287 -0.182 0.000 0.863 165 K CB 0.895 33.352 32.500 -0.070 0.000 1.326 165 K HN -0.037 nan 8.250 nan 0.000 0.460 166 D N 1.096 121.430 120.400 -0.109 0.000 2.193 166 D HA 0.291 4.931 4.640 -0.000 0.000 0.249 166 D C -0.801 175.416 176.300 -0.137 0.000 1.034 166 D CA -0.212 53.741 54.000 -0.079 0.000 0.902 166 D CB 1.299 42.102 40.800 0.005 0.000 1.182 166 D HN 0.264 nan 8.370 nan 0.000 0.436 167 R N 2.015 122.349 120.500 -0.278 0.000 2.538 167 R HA 0.471 4.811 4.340 -0.000 0.000 0.292 167 R C -1.685 174.269 176.300 -0.577 0.000 1.008 167 R CA -0.798 55.072 56.100 -0.383 0.000 0.896 167 R CB 1.068 31.125 30.300 -0.405 0.000 1.187 167 R HN 0.287 nan 8.270 nan 0.000 0.440 168 L N 2.848 123.812 121.223 -0.432 0.000 2.325 168 L HA 0.514 4.854 4.340 -0.000 0.000 0.279 168 L C -0.957 175.605 176.870 -0.513 0.000 1.054 168 L CA -0.062 54.474 54.840 -0.507 0.000 0.804 168 L CB 1.588 43.328 42.059 -0.531 0.000 1.200 168 L HN 0.733 nan 8.230 nan 0.000 0.436 169 E N 2.385 122.286 120.200 -0.497 0.000 2.224 169 E HA 0.262 4.612 4.350 -0.000 0.000 0.265 169 E C -0.749 175.630 176.600 -0.368 0.000 0.878 169 E CA -0.236 55.975 56.400 -0.315 0.000 0.759 169 E CB 0.938 30.601 29.700 -0.062 0.000 1.164 169 E HN 0.521 nan 8.360 nan 0.000 0.414 170 Y N 2.202 122.487 120.300 -0.025 0.000 2.395 170 Y HA 0.234 4.784 4.550 -0.000 0.000 0.293 170 Y C 1.512 177.392 175.900 -0.034 0.000 1.123 170 Y CA 0.970 59.068 58.100 -0.003 0.000 1.227 170 Y CB -0.052 38.432 38.460 0.039 0.000 1.012 170 Y HN 0.579 nan 8.280 nan 0.000 0.552 171 G N -1.181 107.689 108.800 0.117 0.000 2.634 171 G HA2 0.131 4.091 3.960 -0.000 0.000 0.255 171 G HA3 0.131 4.091 3.960 -0.000 0.000 0.255 171 G C -1.068 173.808 174.900 -0.041 0.000 1.205 171 G CA -0.512 44.645 45.100 0.095 0.000 0.884 171 G HN 0.115 nan 8.290 nan 0.000 0.549 172 Y N -0.890 119.501 120.300 0.151 0.000 2.480 172 Y HA 0.251 4.801 4.550 0.000 0.000 0.338 172 Y C 1.009 176.967 175.900 0.096 0.000 1.220 172 Y CA 0.286 58.433 58.100 0.078 0.000 1.430 172 Y CB 0.787 39.254 38.460 0.011 0.000 1.311 172 Y HN 0.143 nan 8.280 nan 0.000 0.575 173 I N 2.342 123.004 120.570 0.155 0.000 2.328 173 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 173 I C -0.138 176.037 176.117 0.096 0.000 1.012 173 I CA -0.266 61.082 61.300 0.081 0.000 1.195 173 I CB 0.925 38.875 38.000 -0.083 0.000 1.350 173 I HN 0.518 nan 8.210 nan 0.000 0.464 174 S N 4.180 119.967 115.700 0.146 0.000 2.548 174 S HA 0.473 4.943 4.470 -0.000 0.000 0.277 174 S C 0.208 174.864 174.600 0.093 0.000 1.315 174 S CA -0.309 57.977 58.200 0.145 0.000 1.050 174 S CB 0.724 64.017 63.200 0.156 0.000 0.918 174 S HN 0.798 nan 8.310 nan 0.000 0.497 175 T N 0.494 115.122 114.554 0.124 0.000 2.696 175 T HA 0.774 5.124 4.350 -0.000 0.000 0.291 175 T C -0.796 174.027 174.700 0.206 0.000 1.095 175 T CA -0.753 61.441 62.100 0.157 0.000 1.026 175 T CB 1.430 70.382 68.868 0.140 0.000 1.390 175 T HN 0.403 nan 8.240 nan 0.000 0.513 176 S N -0.383 115.471 115.700 0.257 0.000 2.595 176 S HA 0.529 4.999 4.470 -0.000 0.000 0.281 176 S C 0.875 175.676 174.600 0.334 0.000 1.117 176 S CA -0.929 57.431 58.200 0.266 0.000 0.873 176 S CB 1.582 64.918 63.200 0.228 0.000 1.108 176 S HN 0.689 nan 8.310 nan 0.000 0.477 177 L N 0.450 121.840 121.223 0.277 0.000 2.395 177 L HA 0.212 4.552 4.340 -0.000 0.000 0.218 177 L C 0.196 177.293 176.870 0.377 0.000 1.130 177 L CA 1.091 56.109 54.840 0.297 0.000 0.826 177 L CB -0.229 41.884 42.059 0.091 0.000 0.941 177 L HN 0.442 nan 8.230 nan 0.000 0.451 178 M N -1.661 118.053 119.600 0.190 0.000 2.531 178 M HA 0.257 4.737 4.480 -0.000 0.000 0.286 178 M C -0.743 175.363 176.300 -0.322 0.000 1.232 178 M CA -0.719 54.502 55.300 -0.133 0.000 0.877 178 M CB 1.784 34.343 32.600 -0.067 0.000 1.726 178 M HN -0.262 nan 8.290 nan 0.000 0.463 179 N N 2.461 120.726 118.700 -0.725 0.000 2.400 179 N HA 0.196 4.936 4.740 -0.000 0.000 0.278 179 N C -0.816 174.592 175.510 -0.169 0.000 1.247 179 N CA -0.036 52.763 53.050 -0.418 0.000 0.970 179 N CB 0.180 38.390 38.487 -0.461 0.000 1.312 179 N HN 0.580 nan 8.380 nan 0.000 0.488 180 V N 1.811 121.694 119.914 -0.051 0.000 3.295 180 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 180 V C 1.204 177.285 176.094 -0.022 0.000 1.068 180 V CA 0.262 62.551 62.300 -0.020 0.000 1.062 180 V CB 1.229 33.071 31.823 0.031 0.000 1.162 180 V HN 0.589 nan 8.190 nan 0.000 0.456 181 S N -1.139 114.529 115.700 -0.054 0.000 2.497 181 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 181 S C 1.593 176.101 174.600 -0.153 0.000 1.037 181 S CA 0.611 58.766 58.200 -0.075 0.000 0.920 181 S CB -0.451 62.705 63.200 -0.073 0.000 0.800 181 S HN 0.818 nan 8.310 nan 0.000 0.505 182 Q N 0.285 119.934 119.800 -0.251 0.000 2.224 182 Q HA -0.155 4.185 4.340 -0.000 0.000 0.213 182 Q C 0.401 175.905 176.000 -0.826 0.000 0.998 182 Q CA 2.021 57.457 55.803 -0.612 0.000 0.895 182 Q CB -0.313 27.971 28.738 -0.757 0.000 0.926 182 Q HN 0.797 nan 8.270 nan 0.000 0.417 183 F N -3.456 116.493 119.950 -0.001 0.000 2.880 183 F HA 0.362 4.889 4.527 -0.000 0.000 0.328 183 F C 1.028 176.819 175.800 -0.014 0.000 1.146 183 F CA -0.158 57.842 58.000 -0.001 0.000 1.135 183 F CB 0.732 39.740 39.000 0.014 0.000 1.151 183 F HN -0.086 nan 8.300 nan 0.000 0.523 184 A N 0.054 122.926 122.820 0.086 0.000 2.195 184 A HA 0.311 4.631 4.320 -0.000 0.000 0.210 184 A C 1.958 179.551 177.584 0.016 0.000 1.165 184 A CA 0.870 52.928 52.037 0.036 0.000 0.806 184 A CB -0.596 18.399 19.000 -0.009 0.000 0.847 184 A HN 0.273 nan 8.150 nan 0.000 0.482 185 G N 0.321 109.131 108.800 0.017 0.000 3.562 185 G HA2 0.325 4.285 3.960 -0.000 0.000 0.279 185 G HA3 0.325 4.285 3.960 -0.000 0.000 0.279 185 G C 0.312 175.228 174.900 0.027 0.000 1.314 185 G CA -0.478 44.627 45.100 0.009 0.000 1.189 185 G HN 0.215 nan 8.290 nan 0.000 0.562 186 R N 0.022 120.544 120.500 0.037 0.000 2.720 186 R HA 0.304 4.644 4.340 -0.000 0.000 0.272 186 R C -1.735 174.566 176.300 0.002 0.000 0.991 186 R CA -1.889 54.233 56.100 0.036 0.000 1.010 186 R CB 1.823 32.156 30.300 0.054 0.000 1.141 186 R HN -0.062 nan 8.270 nan 0.000 0.494 187 P HA -0.046 nan 4.420 nan 0.000 0.217 187 P C 0.369 177.641 177.300 -0.047 0.000 1.150 187 P CA 1.323 64.412 63.100 -0.019 0.000 0.832 187 P CB 0.377 32.077 31.700 -0.000 0.000 0.787 188 I N 0.628 121.162 120.570 -0.061 0.000 2.377 188 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 188 I C 0.187 176.227 176.117 -0.129 0.000 0.987 188 I CA -0.931 60.305 61.300 -0.107 0.000 1.185 188 I CB 1.572 39.485 38.000 -0.144 0.000 1.341 188 I HN -0.237 nan 8.210 nan 0.000 0.455 189 I N 4.740 125.234 120.570 -0.127 0.000 2.509 189 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 189 I C -0.088 175.920 176.117 -0.181 0.000 1.020 189 I CA -0.289 60.946 61.300 -0.107 0.000 1.088 189 I CB 1.949 39.923 38.000 -0.043 0.000 1.267 189 I HN 0.509 nan 8.210 nan 0.000 0.430 190 T N 5.935 120.349 114.554 -0.234 0.000 2.876 190 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 190 T C -0.361 174.054 174.700 -0.475 0.000 1.014 190 T CA -0.820 60.996 62.100 -0.472 0.000 0.986 190 T CB 1.995 70.413 68.868 -0.751 0.000 1.021 190 T HN 0.376 nan 8.240 nan 0.000 0.458 191 K N 2.339 122.370 120.400 -0.615 0.000 2.572 191 K HA 0.443 4.763 4.320 -0.000 0.000 0.244 191 K C -1.219 174.990 176.600 -0.652 0.000 0.965 191 K CA -0.457 55.478 56.287 -0.587 0.000 0.943 191 K CB 0.940 33.209 32.500 -0.384 0.000 1.154 191 K HN 0.388 nan 8.250 nan 0.000 0.447 192 F N 1.971 121.673 119.950 -0.414 0.000 2.396 192 F HA 0.286 4.813 4.527 0.000 0.000 0.343 192 F C 0.696 176.272 175.800 -0.372 0.000 1.104 192 F CA -0.517 57.277 58.000 -0.344 0.000 1.161 192 F CB 0.866 39.697 39.000 -0.283 0.000 1.146 192 F HN 0.077 nan 8.300 nan 0.000 0.522 193 K N 2.811 123.090 120.400 -0.202 0.000 2.263 193 K HA 0.590 4.910 4.320 -0.000 0.000 0.272 193 K C -1.243 175.310 176.600 -0.079 0.000 1.033 193 K CA -0.588 55.415 56.287 -0.474 0.000 0.884 193 K CB 1.731 33.611 32.500 -1.033 0.000 1.107 193 K HN 0.336 nan 8.250 nan 0.000 0.460 194 V N 2.225 122.220 119.914 0.136 0.000 2.495 194 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 194 V C -0.142 176.110 176.094 0.263 0.000 1.031 194 V CA -1.088 61.321 62.300 0.181 0.000 0.871 194 V CB 1.604 33.494 31.823 0.112 0.000 0.988 194 V HN 0.877 nan 8.190 nan 0.000 0.432 195 A N 3.691 126.628 122.820 0.195 0.000 2.331 195 A HA 0.532 4.852 4.320 -0.000 0.000 0.283 195 A C 0.276 177.920 177.584 0.099 0.000 1.142 195 A CA -0.499 51.623 52.037 0.142 0.000 0.812 195 A CB 0.210 19.277 19.000 0.111 0.000 1.074 195 A HN 0.942 nan 8.150 nan 0.000 0.497 196 K N 1.516 121.955 120.400 0.064 0.000 2.464 196 K HA 0.064 4.384 4.320 -0.000 0.000 0.265 196 K C 1.180 177.824 176.600 0.073 0.000 1.055 196 K CA 1.679 58.007 56.287 0.068 0.000 1.161 196 K CB -0.459 32.061 32.500 0.032 0.000 0.804 196 K HN 1.958 nan 8.250 nan 0.000 0.486 197 G N 2.467 111.323 108.800 0.093 0.000 2.153 197 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 197 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 197 G C -0.071 174.875 174.900 0.077 0.000 0.994 197 G CA 0.333 45.482 45.100 0.082 0.000 0.698 197 G HN 0.636 nan 8.290 nan 0.000 0.521 198 S N -0.079 115.673 115.700 0.086 0.000 2.601 198 S HA 0.436 4.906 4.470 -0.000 0.000 0.271 198 S C 0.675 175.323 174.600 0.082 0.000 1.305 198 S CA -0.427 57.813 58.200 0.066 0.000 1.022 198 S CB 0.985 64.222 63.200 0.062 0.000 0.940 198 S HN 0.430 nan 8.310 nan 0.000 0.525 199 K N 1.783 122.209 120.400 0.043 0.000 2.412 199 K HA 0.420 4.740 4.320 -0.000 0.000 0.284 199 K C -0.389 176.282 176.600 0.118 0.000 1.046 199 K CA 0.078 56.412 56.287 0.079 0.000 0.999 199 K CB 0.316 32.778 32.500 -0.063 0.000 0.941 199 K HN 0.618 nan 8.250 nan 0.000 0.474 200 A N 2.256 125.255 122.820 0.299 0.000 2.518 200 A HA 0.536 4.856 4.320 -0.000 0.000 0.295 200 A C -0.702 177.075 177.584 0.322 0.000 1.052 200 A CA -0.641 51.598 52.037 0.336 0.000 0.824 200 A CB 1.396 20.547 19.000 0.251 0.000 1.325 200 A HN 0.689 nan 8.150 nan 0.000 0.394 201 G N 0.655 109.642 108.800 0.312 0.000 2.544 201 G HA2 0.526 4.486 3.960 -0.000 0.000 0.313 201 G HA3 0.526 4.486 3.960 -0.000 0.000 0.313 201 G C -1.099 173.983 174.900 0.304 0.000 1.316 201 G CA -0.492 44.692 45.100 0.140 0.000 0.944 201 G HN 0.934 nan 8.290 nan 0.000 0.489 202 Y N 4.502 125.004 120.300 0.337 0.000 2.486 202 Y HA 0.353 4.903 4.550 -0.000 0.000 0.348 202 Y C 1.290 177.328 175.900 0.230 0.000 1.000 202 Y CA -1.185 57.081 58.100 0.276 0.000 1.253 202 Y CB 0.807 39.423 38.460 0.261 0.000 1.140 202 Y HN 0.515 nan 8.280 nan 0.000 0.526 203 I N 1.048 121.447 120.570 -0.285 0.000 4.082 203 I HA 0.141 4.311 4.170 -0.000 0.000 0.337 203 I C 0.983 176.866 176.117 -0.390 0.000 1.352 203 I CA 0.032 61.194 61.300 -0.230 0.000 1.097 203 I CB 0.288 38.239 38.000 -0.081 0.000 1.048 203 I HN 0.404 nan 8.210 nan 0.000 0.393 204 D N 3.601 123.597 120.400 -0.674 0.000 2.106 204 D HA -0.140 4.500 4.640 -0.000 0.000 0.191 204 D C -0.448 175.596 176.300 -0.427 0.000 0.997 204 D CA 1.993 55.696 54.000 -0.494 0.000 0.834 204 D CB -1.373 39.128 40.800 -0.498 0.000 0.956 204 D HN 0.367 nan 8.370 nan 0.000 0.448 205 P HA -0.072 nan 4.420 nan 0.000 0.223 205 P C 1.522 178.514 177.300 -0.513 0.000 1.144 205 P CA 0.780 63.528 63.100 -0.587 0.000 0.783 205 P CB -0.073 31.015 31.700 -1.021 0.000 0.771 206 I N -2.403 117.919 120.570 -0.413 0.000 2.585 206 I HA -0.007 4.163 4.170 -0.000 0.000 0.254 206 I C 1.029 177.066 176.117 -0.132 0.000 1.129 206 I CA 0.679 61.865 61.300 -0.191 0.000 1.455 206 I CB 0.019 37.978 38.000 -0.068 0.000 1.111 206 I HN -0.063 nan 8.210 nan 0.000 0.433 207 S N -0.283 115.329 115.700 -0.146 0.000 2.572 207 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 207 S C 0.286 174.776 174.600 -0.184 0.000 1.150 207 S CA -0.204 57.919 58.200 -0.129 0.000 0.944 207 S CB 1.865 65.061 63.200 -0.005 0.000 1.071 207 S HN 0.156 nan 8.310 nan 0.000 0.479 208 A N 3.687 126.316 122.820 -0.319 0.000 1.897 208 A HA 0.178 4.498 4.320 -0.000 0.000 0.215 208 A C 1.467 178.913 177.584 -0.230 0.000 1.181 208 A CA 1.075 52.923 52.037 -0.315 0.000 0.620 208 A CB -1.105 17.657 19.000 -0.398 0.000 0.821 208 A HN 0.921 nan 8.150 nan 0.000 0.443 209 F N 1.082 121.019 119.950 -0.022 0.000 2.271 209 F HA -0.080 4.447 4.527 0.000 0.000 0.302 209 F C 1.853 177.655 175.800 0.003 0.000 1.063 209 F CA -0.015 57.979 58.000 -0.010 0.000 1.362 209 F CB -0.785 38.210 39.000 -0.009 0.000 1.060 209 F HN 0.233 nan 8.300 nan 0.000 0.521 210 A N 0.864 123.758 122.820 0.124 0.000 2.609 210 A HA 0.323 4.643 4.320 -0.000 0.000 0.235 210 A C 1.094 178.732 177.584 0.090 0.000 1.092 210 A CA 0.331 52.419 52.037 0.085 0.000 0.780 210 A CB -0.558 18.439 19.000 -0.005 0.000 1.031 210 A HN 0.311 nan 8.150 nan 0.000 0.515 211 G N -1.174 107.696 108.800 0.116 0.000 2.557 211 G HA2 0.471 4.431 3.960 -0.000 0.000 0.292 211 G HA3 0.471 4.431 3.960 -0.000 0.000 0.292 211 G C -0.109 174.845 174.900 0.090 0.000 1.237 211 G CA -0.428 44.758 45.100 0.143 0.000 0.978 211 G HN 0.902 nan 8.290 nan 0.000 0.498 212 Q N -0.648 119.209 119.800 0.095 0.000 2.288 212 Q HA 0.375 4.715 4.340 -0.000 0.000 0.258 212 Q C 0.341 176.411 176.000 0.116 0.000 0.957 212 Q CA -0.263 55.585 55.803 0.074 0.000 0.919 212 Q CB 0.226 28.992 28.738 0.046 0.000 1.185 212 Q HN 0.451 nan 8.270 nan 0.000 0.408 213 L N 2.776 124.085 121.223 0.143 0.000 3.678 213 L HA -0.324 4.016 4.340 -0.000 0.000 0.425 213 L C -0.143 176.888 176.870 0.268 0.000 1.240 213 L CA 0.217 55.209 54.840 0.254 0.000 0.876 213 L CB -1.768 40.389 42.059 0.163 0.000 1.766 213 L HN 0.732 nan 8.230 nan 0.000 0.917 214 N N 1.154 119.959 118.700 0.176 0.000 2.442 214 N HA 0.392 5.132 4.740 -0.000 0.000 0.265 214 N C -0.017 175.614 175.510 0.203 0.000 1.138 214 N CA -0.369 52.776 53.050 0.160 0.000 0.956 214 N CB 0.439 38.980 38.487 0.090 0.000 1.067 214 N HN 0.161 nan 8.380 nan 0.000 0.474 215 M N 3.892 123.638 119.600 0.244 0.000 2.311 215 M HA 0.290 4.770 4.480 -0.000 0.000 0.325 215 M C -0.859 175.565 176.300 0.207 0.000 1.061 215 M CA -0.923 54.536 55.300 0.266 0.000 0.957 215 M CB 1.618 34.404 32.600 0.309 0.000 1.646 215 M HN 0.414 nan 8.290 nan 0.000 0.434 216 L N 4.359 125.712 121.223 0.216 0.000 2.307 216 L HA 0.593 4.933 4.340 -0.000 0.000 0.282 216 L C -0.947 176.133 176.870 0.351 0.000 1.051 216 L CA -0.092 54.896 54.840 0.245 0.000 0.804 216 L CB 0.935 43.111 42.059 0.196 0.000 1.197 216 L HN 0.599 nan 8.230 nan 0.000 0.431 217 L N 5.793 127.124 121.223 0.180 0.000 2.330 217 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 217 L C -2.135 174.600 176.870 -0.224 0.000 1.013 217 L CA -2.092 52.715 54.840 -0.057 0.000 0.816 217 L CB 1.713 43.696 42.059 -0.127 0.000 1.287 217 L HN 0.458 nan 8.230 nan 0.000 0.435 218 P HA 0.076 nan 4.420 nan 0.000 0.270 218 P C -0.897 176.207 177.300 -0.327 0.000 1.223 218 P CA -0.455 62.253 63.100 -0.654 0.000 0.785 218 P CB 0.341 31.619 31.700 -0.703 0.000 0.923 219 R N 1.456 121.672 120.500 -0.474 0.000 2.774 219 R HA 0.079 4.419 4.340 -0.000 0.000 0.269 219 R C -0.107 176.106 176.300 -0.145 0.000 1.068 219 R CA -0.231 55.595 56.100 -0.456 0.000 1.180 219 R CB -0.642 29.237 30.300 -0.701 0.000 1.077 219 R HN 0.644 nan 8.270 nan 0.000 0.513 220 H N -1.162 117.774 119.070 -0.223 0.000 2.880 220 H HA -0.143 4.413 4.556 0.000 0.000 0.304 220 H C -1.377 173.840 175.328 -0.186 0.000 1.259 220 H CA 0.839 56.768 56.048 -0.198 0.000 1.153 220 H CB -1.322 28.370 29.762 -0.116 0.000 1.395 220 H HN 0.722 nan 8.280 nan 0.000 0.420 221 S N 0.029 115.613 115.700 -0.193 0.000 2.549 221 S HA 0.664 5.134 4.470 -0.000 0.000 0.297 221 S C 0.176 174.663 174.600 -0.189 0.000 1.115 221 S CA -0.422 57.692 58.200 -0.144 0.000 1.059 221 S CB 2.373 65.508 63.200 -0.109 0.000 1.046 221 S HN 0.361 nan 8.310 nan 0.000 0.506 222 T N 2.750 117.222 114.554 -0.137 0.000 2.807 222 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 222 T C -1.043 173.658 174.700 0.001 0.000 0.993 222 T CA -0.498 61.498 62.100 -0.172 0.000 0.970 222 T CB 0.345 69.118 68.868 -0.158 0.000 0.950 222 T HN 0.631 nan 8.240 nan 0.000 0.441 223 Y N 0.006 120.317 120.300 0.018 0.000 2.576 223 Y HA 0.746 5.296 4.550 -0.000 0.000 0.346 223 Y C -0.607 175.358 175.900 0.109 0.000 1.018 223 Y CA -1.595 56.564 58.100 0.099 0.000 1.050 223 Y CB 0.990 39.572 38.460 0.204 0.000 1.280 223 Y HN 0.685 nan 8.280 nan 0.000 0.474 224 H N 2.357 121.579 119.070 0.253 0.000 2.504 224 H HA 0.488 5.044 4.556 0.000 0.000 0.322 224 H C -0.971 174.460 175.328 0.170 0.000 1.055 224 H CA -0.858 55.281 56.048 0.151 0.000 1.231 224 H CB 0.834 30.648 29.762 0.086 0.000 1.417 224 H HN 0.644 nan 8.280 nan 0.000 0.472 225 I N 5.739 126.211 120.570 -0.164 0.000 2.329 225 I HA -0.032 4.138 4.170 -0.000 0.000 0.295 225 I C 0.813 176.921 176.117 -0.015 0.000 1.109 225 I CA 0.096 61.372 61.300 -0.040 0.000 1.297 225 I CB 0.212 38.207 38.000 -0.008 0.000 1.433 225 I HN 0.816 nan 8.210 nan 0.000 0.509 226 D N 3.686 124.164 120.400 0.130 0.000 2.224 226 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 226 D C 0.325 176.671 176.300 0.077 0.000 0.965 226 D CA 1.274 55.376 54.000 0.169 0.000 0.852 226 D CB 0.548 41.413 40.800 0.108 0.000 0.947 226 D HN 0.605 nan 8.370 nan 0.000 0.494 227 D N -0.941 119.480 120.400 0.036 0.000 2.812 227 D HA 0.210 4.850 4.640 -0.000 0.000 0.210 227 D C -1.563 174.755 176.300 0.030 0.000 1.260 227 D CA -0.344 53.674 54.000 0.030 0.000 0.817 227 D CB 1.390 42.202 40.800 0.020 0.000 1.694 227 D HN -0.258 nan 8.370 nan 0.000 0.530 228 M N 3.546 123.188 119.600 0.071 0.000 2.151 228 M HA 0.506 4.986 4.480 -0.000 0.000 0.290 228 M C -0.841 175.608 176.300 0.248 0.000 0.965 228 M CA -0.624 54.761 55.300 0.141 0.000 0.930 228 M CB 2.094 34.805 32.600 0.185 0.000 1.560 228 M HN 0.301 nan 8.290 nan 0.000 0.438 229 R N 2.699 123.319 120.500 0.199 0.000 2.744 229 R HA 0.797 5.137 4.340 -0.000 0.000 0.279 229 R C -1.358 174.946 176.300 0.006 0.000 0.977 229 R CA -1.016 55.202 56.100 0.196 0.000 0.906 229 R CB 1.644 32.002 30.300 0.096 0.000 1.197 229 R HN 0.578 nan 8.270 nan 0.000 0.463 230 L N 1.921 123.071 121.223 -0.121 0.000 2.452 230 L HA 0.174 4.514 4.340 -0.000 0.000 0.267 230 L C 0.826 177.621 176.870 -0.124 0.000 1.188 230 L CA -0.286 54.386 54.840 -0.279 0.000 0.821 230 L CB 1.177 43.046 42.059 -0.318 0.000 1.102 230 L HN 0.896 nan 8.230 nan 0.000 0.470 231 S N -0.165 115.460 115.700 -0.125 0.000 2.614 231 S HA 0.080 4.550 4.470 -0.000 0.000 0.265 231 S C 1.141 175.704 174.600 -0.061 0.000 1.303 231 S CA -0.246 57.910 58.200 -0.074 0.000 1.000 231 S CB 1.441 64.599 63.200 -0.069 0.000 0.935 231 S HN 0.714 nan 8.310 nan 0.000 0.551 232 S N 0.449 116.126 115.700 -0.039 0.000 2.419 232 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 232 S C 1.086 175.669 174.600 -0.029 0.000 1.016 232 S CA 1.077 59.261 58.200 -0.027 0.000 0.974 232 S CB -0.805 62.383 63.200 -0.019 0.000 0.786 232 S HN 0.919 nan 8.310 nan 0.000 0.492 233 D N 0.382 120.761 120.400 -0.034 0.000 2.339 233 D HA 0.230 4.870 4.640 -0.000 0.000 0.217 233 D C 1.399 177.675 176.300 -0.040 0.000 1.050 233 D CA 0.578 54.559 54.000 -0.031 0.000 0.856 233 D CB -0.695 40.089 40.800 -0.027 0.000 0.922 233 D HN 0.584 nan 8.370 nan 0.000 0.518 234 G N 0.831 109.595 108.800 -0.060 0.000 2.162 234 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 234 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 234 G C 0.995 175.840 174.900 -0.090 0.000 0.976 234 G CA 0.522 45.574 45.100 -0.081 0.000 0.655 234 G HN 0.459 nan 8.290 nan 0.000 0.533 235 K N -0.617 119.736 120.400 -0.077 0.000 2.353 235 K HA 0.286 4.606 4.320 -0.000 0.000 0.195 235 K C 0.914 177.471 176.600 -0.072 0.000 1.031 235 K CA 0.420 56.670 56.287 -0.061 0.000 1.079 235 K CB 0.408 32.884 32.500 -0.041 0.000 0.857 235 K HN 0.494 nan 8.250 nan 0.000 0.535 236 Q N 0.427 120.166 119.800 -0.101 0.000 2.340 236 Q HA 0.389 4.729 4.340 -0.000 0.000 0.276 236 Q C -1.259 174.647 176.000 -0.156 0.000 1.048 236 Q CA -0.533 55.208 55.803 -0.103 0.000 0.832 236 Q CB 2.667 31.361 28.738 -0.074 0.000 1.373 236 Q HN 0.049 nan 8.270 nan 0.000 0.409 237 I N 2.759 123.239 120.570 -0.150 0.000 2.353 237 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 237 I C -0.402 175.656 176.117 -0.099 0.000 0.992 237 I CA -0.740 60.467 61.300 -0.155 0.000 1.268 237 I CB 0.833 38.772 38.000 -0.101 0.000 1.387 237 I HN 0.367 nan 8.210 nan 0.000 0.478 238 I N 7.465 127.990 120.570 -0.076 0.000 2.354 238 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 238 I C 0.088 176.164 176.117 -0.068 0.000 1.007 238 I CA -0.453 60.805 61.300 -0.070 0.000 1.167 238 I CB 1.088 39.059 38.000 -0.048 0.000 1.320 238 I HN 0.400 nan 8.210 nan 0.000 0.458 239 I N 5.361 125.853 120.570 -0.130 0.000 2.359 239 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 239 I C 0.188 176.167 176.117 -0.230 0.000 0.987 239 I CA -0.300 60.908 61.300 -0.153 0.000 1.225 239 I CB 1.776 39.661 38.000 -0.191 0.000 1.366 239 I HN 0.426 nan 8.210 nan 0.000 0.466 240 T N 5.630 120.078 114.554 -0.177 0.000 2.809 240 T HA 0.644 4.994 4.350 -0.000 0.000 0.296 240 T C -0.277 174.317 174.700 -0.178 0.000 1.015 240 T CA -0.456 61.521 62.100 -0.204 0.000 0.954 240 T CB 1.171 69.966 68.868 -0.121 0.000 0.950 240 T HN 0.702 nan 8.240 nan 0.000 0.450 241 A N 2.841 125.498 122.820 -0.271 0.000 2.380 241 A HA 0.854 5.174 4.320 -0.000 0.000 0.315 241 A C -0.108 177.463 177.584 -0.022 0.000 1.101 241 A CA -0.799 51.166 52.037 -0.119 0.000 0.771 241 A CB 1.348 20.214 19.000 -0.222 0.000 1.287 241 A HN 0.582 nan 8.150 nan 0.000 0.436 242 T N 2.210 116.839 114.554 0.125 0.000 2.809 242 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 242 T C -0.188 174.629 174.700 0.196 0.000 1.015 242 T CA -0.129 62.035 62.100 0.105 0.000 0.954 242 T CB 0.545 69.463 68.868 0.084 0.000 0.950 242 T HN 0.601 nan 8.240 nan 0.000 0.450 243 M N 4.414 124.116 119.600 0.171 0.000 2.246 243 M HA 0.571 5.051 4.480 -0.000 0.000 0.350 243 M C 0.203 176.575 176.300 0.119 0.000 1.406 243 M CA 0.446 55.841 55.300 0.159 0.000 1.089 243 M CB -0.037 32.606 32.600 0.072 0.000 1.782 243 M HN 0.808 nan 8.290 nan 0.000 0.457 244 M N 0.000 119.664 119.600 0.107 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.341 55.300 0.069 0.000 0.988 244 M CB 0.000 32.639 32.600 0.066 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411