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 3ir1_1_B DATA FIRST_RESID 43 DATA SEQUENCE KEIVFGTTVG DFGDMVKEQI QPELEKKGYT VKLVEFTDYV RPNLALAEGE DATA SEQUENCE LDINVFQHKP YLDDFKKEHN LDITEVFQVP TAPLGLYPGK LKSLEEVKDG DATA SEQUENCE STVSAPNDPS NFARVLVMLD ELGWIKLKDG INPLTASKAD IAENLKNIKI DATA SEQUENCE VELEAAQLPR SRADVDFAVV NGNYAISSGM KLTEALFQEP SFAYVNWSAV DATA SEQUENCE KTADKDSQWL KDVTEAYNSD AFKAYAHKRF EGYKSPAAWN EGAA 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.703 176.600 0.172 0.000 0.988 43 K CA 0.000 56.365 56.287 0.129 0.000 0.838 43 K CB 0.000 32.643 32.500 0.238 0.000 1.064 44 E N 4.599 124.832 120.200 0.055 0.000 2.171 44 E HA 0.479 4.829 4.350 0.001 0.000 0.271 44 E C -0.776 175.760 176.600 -0.107 0.000 0.916 44 E CA -0.655 55.760 56.400 0.025 0.000 0.774 44 E CB 1.077 30.780 29.700 0.005 0.000 1.128 44 E HN 0.447 nan 8.360 nan 0.000 0.403 45 I N 4.377 124.889 120.570 -0.096 0.000 2.362 45 I HA 0.253 4.423 4.170 0.001 0.000 0.289 45 I C -0.691 175.391 176.117 -0.059 0.000 0.994 45 I CA -1.061 60.081 61.300 -0.263 0.000 1.158 45 I CB 1.793 39.641 38.000 -0.253 0.000 1.315 45 I HN 0.276 nan 8.210 nan 0.000 0.451 46 V N 6.843 126.667 119.914 -0.150 0.000 2.350 46 V HA 0.332 4.453 4.120 0.001 0.000 0.276 46 V C -0.184 175.919 176.094 0.015 0.000 1.028 46 V CA -0.394 61.911 62.300 0.009 0.000 0.860 46 V CB 0.622 32.432 31.823 -0.021 0.000 0.990 46 V HN 0.355 nan 8.190 nan 0.000 0.453 47 F N 2.483 122.452 119.950 0.031 0.000 2.379 47 F HA 0.740 5.267 4.527 0.000 0.000 0.332 47 F C 0.943 176.818 175.800 0.124 0.000 1.096 47 F CA -0.346 57.709 58.000 0.093 0.000 1.105 47 F CB 1.720 40.799 39.000 0.132 0.000 1.189 47 F HN 0.526 nan 8.300 nan 0.000 0.515 48 G N 0.678 109.670 108.800 0.320 0.000 2.666 48 G HA2 0.593 4.554 3.960 0.001 0.000 0.303 48 G HA3 0.593 4.554 3.960 0.001 0.000 0.303 48 G C -1.191 173.908 174.900 0.331 0.000 1.412 48 G CA -0.613 44.706 45.100 0.365 0.000 0.979 48 G HN 0.764 nan 8.290 nan 0.000 0.507 49 T N -1.444 113.340 114.554 0.383 0.000 2.816 49 T HA 0.753 5.103 4.350 0.001 0.000 0.299 49 T C 0.340 175.257 174.700 0.363 0.000 1.230 49 T CA -0.419 61.891 62.100 0.351 0.000 1.007 49 T CB 1.425 70.522 68.868 0.383 0.000 1.289 49 T HN 0.809 nan 8.240 nan 0.000 0.508 50 T N 0.055 114.828 114.554 0.366 0.000 2.868 50 T HA 0.529 4.879 4.350 0.001 0.000 0.292 50 T C 0.664 175.504 174.700 0.233 0.000 1.028 50 T CA -0.798 61.471 62.100 0.281 0.000 1.059 50 T CB 0.399 69.425 68.868 0.263 0.000 0.991 50 T HN 0.694 nan 8.240 nan 0.000 0.531 51 V N 2.445 122.454 119.914 0.158 0.000 2.872 51 V HA 0.507 4.628 4.120 0.001 0.000 0.307 51 V C 1.487 177.644 176.094 0.105 0.000 1.072 51 V CA 1.090 63.462 62.300 0.120 0.000 1.148 51 V CB -0.288 31.591 31.823 0.094 0.000 0.954 51 V HN 1.518 nan 8.190 nan 0.000 0.490 52 G N 3.895 112.759 108.800 0.108 0.000 2.516 52 G HA2 -0.207 3.753 3.960 0.001 0.000 0.220 52 G HA3 -0.207 3.753 3.960 0.001 0.000 0.220 52 G C 0.380 175.359 174.900 0.133 0.000 1.165 52 G CA 0.486 45.645 45.100 0.098 0.000 1.013 52 G HN 0.905 nan 8.290 nan 0.000 0.590 53 D N 0.235 120.688 120.400 0.088 0.000 2.133 53 D HA -0.112 4.528 4.640 0.001 0.000 0.192 53 D C 2.078 178.461 176.300 0.138 0.000 1.001 53 D CA 2.582 56.660 54.000 0.131 0.000 0.844 53 D CB -0.513 40.311 40.800 0.039 0.000 0.944 53 D HN 0.315 nan 8.370 nan 0.000 0.447 54 F N 1.109 121.158 119.950 0.165 0.000 2.234 54 F HA 0.214 4.741 4.527 0.000 0.000 0.299 54 F C 2.802 178.739 175.800 0.228 0.000 1.087 54 F CA 0.884 58.998 58.000 0.189 0.000 1.340 54 F CB -0.977 38.130 39.000 0.177 0.000 1.031 54 F HN 0.182 nan 8.300 nan 0.000 0.500 55 G N -0.354 108.666 108.800 0.367 0.000 2.394 55 G HA2 -0.185 3.776 3.960 0.001 0.000 0.215 55 G HA3 -0.185 3.776 3.960 0.001 0.000 0.215 55 G C 1.411 176.447 174.900 0.227 0.000 1.165 55 G CA 0.785 46.041 45.100 0.259 0.000 0.784 55 G HN 0.196 nan 8.290 nan 0.000 0.535 56 D N 0.657 121.211 120.400 0.258 0.000 2.149 56 D HA -0.112 4.529 4.640 0.001 0.000 0.198 56 D C 2.531 179.035 176.300 0.341 0.000 0.990 56 D CA 0.805 54.965 54.000 0.268 0.000 0.839 56 D CB -0.277 40.708 40.800 0.309 0.000 0.948 56 D HN 0.298 nan 8.370 nan 0.000 0.460 57 M N 0.115 119.996 119.600 0.470 0.000 2.149 57 M HA -0.152 4.329 4.480 0.001 0.000 0.261 57 M C 2.249 178.681 176.300 0.221 0.000 1.064 57 M CA 0.932 56.553 55.300 0.535 0.000 1.102 57 M CB -0.025 32.976 32.600 0.668 0.000 1.369 57 M HN -0.081 nan 8.290 nan 0.000 0.408 58 V N 0.223 120.215 119.914 0.130 0.000 2.283 58 V HA -0.232 3.888 4.120 0.001 0.000 0.243 58 V C 2.162 178.192 176.094 -0.107 0.000 1.039 58 V CA 1.716 63.946 62.300 -0.117 0.000 1.016 58 V CB -0.615 31.091 31.823 -0.195 0.000 0.650 58 V HN 0.421 nan 8.190 nan 0.000 0.449 59 K N 0.081 120.472 120.400 -0.015 0.000 2.026 59 K HA -0.183 4.138 4.320 0.001 0.000 0.208 59 K C 2.152 178.736 176.600 -0.025 0.000 1.048 59 K CA 1.829 58.107 56.287 -0.016 0.000 0.929 59 K CB -0.199 32.316 32.500 0.025 0.000 0.713 59 K HN 0.540 nan 8.250 nan 0.000 0.439 60 E N -0.056 120.149 120.200 0.008 0.000 2.107 60 E HA -0.193 4.158 4.350 0.001 0.000 0.191 60 E C 1.991 178.480 176.600 -0.185 0.000 0.982 60 E CA 1.032 57.416 56.400 -0.027 0.000 0.809 60 E CB 0.200 29.957 29.700 0.096 0.000 0.756 60 E HN 0.171 nan 8.360 nan 0.000 0.459 61 Q N -0.465 119.169 119.800 -0.278 0.000 2.589 61 Q HA 0.075 4.415 4.340 0.001 0.000 0.216 61 Q C 1.856 177.704 176.000 -0.254 0.000 0.774 61 Q CA 0.113 55.662 55.803 -0.423 0.000 0.909 61 Q CB 0.082 28.219 28.738 -1.002 0.000 1.283 61 Q HN 0.030 nan 8.270 nan 0.000 0.597 62 I N 1.542 121.963 120.570 -0.248 0.000 2.226 62 I HA -0.234 3.936 4.170 0.001 0.000 0.245 62 I C 2.330 178.304 176.117 -0.238 0.000 1.100 62 I CA 1.667 62.776 61.300 -0.319 0.000 1.374 62 I CB -1.092 36.595 38.000 -0.523 0.000 1.057 62 I HN 0.511 nan 8.210 nan 0.000 0.413 63 Q N 0.890 120.554 119.800 -0.226 0.000 1.993 63 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 63 Q C -0.428 175.526 176.000 -0.076 0.000 0.984 63 Q CA 2.049 57.762 55.803 -0.149 0.000 0.837 63 Q CB -0.766 27.895 28.738 -0.128 0.000 0.902 63 Q HN 0.254 nan 8.270 nan 0.000 0.423 64 P HA -0.193 nan 4.420 nan 0.000 0.216 64 P C 0.682 177.959 177.300 -0.039 0.000 1.150 64 P CA 1.363 64.430 63.100 -0.055 0.000 0.843 64 P CB -0.043 31.613 31.700 -0.073 0.000 0.787 65 E N -0.643 119.521 120.200 -0.059 0.000 2.046 65 E HA -0.059 4.291 4.350 0.001 0.000 0.190 65 E C 2.159 178.773 176.600 0.023 0.000 0.982 65 E CA 0.944 57.324 56.400 -0.033 0.000 0.800 65 E CB -0.887 28.773 29.700 -0.066 0.000 0.756 65 E HN 0.307 nan 8.360 nan 0.000 0.449 66 L N 1.076 122.321 121.223 0.037 0.000 2.131 66 L HA -0.177 4.163 4.340 0.001 0.000 0.210 66 L C 2.266 179.270 176.870 0.224 0.000 1.092 66 L CA 1.094 56.031 54.840 0.161 0.000 0.759 66 L CB -0.379 41.753 42.059 0.122 0.000 0.903 66 L HN 0.116 nan 8.230 nan 0.000 0.435 67 E N 0.238 120.509 120.200 0.119 0.000 2.153 67 E HA -0.217 4.133 4.350 0.001 0.000 0.194 67 E C 1.974 178.612 176.600 0.065 0.000 0.988 67 E CA 0.879 57.337 56.400 0.097 0.000 0.811 67 E CB -0.009 29.719 29.700 0.048 0.000 0.746 67 E HN 0.437 nan 8.360 nan 0.000 0.466 68 K N 0.732 121.163 120.400 0.052 0.000 2.360 68 K HA -0.080 4.240 4.320 0.001 0.000 0.201 68 K C 1.362 177.977 176.600 0.025 0.000 1.046 68 K CA 0.761 57.065 56.287 0.028 0.000 0.945 68 K CB 0.110 32.621 32.500 0.020 0.000 0.750 68 K HN 0.001 nan 8.250 nan 0.000 0.464 69 K N -0.404 120.028 120.400 0.054 0.000 2.372 69 K HA 0.091 4.412 4.320 0.001 0.000 0.200 69 K C 0.538 177.051 176.600 -0.146 0.000 1.022 69 K CA 0.440 56.724 56.287 -0.006 0.000 1.125 69 K CB 1.102 33.657 32.500 0.091 0.000 0.855 69 K HN 0.269 nan 8.250 nan 0.000 0.524 70 G N 1.321 110.076 108.800 -0.075 0.000 2.136 70 G HA2 -0.275 3.685 3.960 0.001 0.000 0.242 70 G HA3 -0.275 3.685 3.960 0.001 0.000 0.242 70 G C -0.378 174.449 174.900 -0.122 0.000 0.989 70 G CA -0.099 44.936 45.100 -0.109 0.000 0.682 70 G HN 0.220 nan 8.290 nan 0.000 0.522 71 Y N 0.923 121.249 120.300 0.044 0.000 2.354 71 Y HA 0.607 5.157 4.550 0.000 0.000 0.322 71 Y C 1.210 177.134 175.900 0.040 0.000 1.253 71 Y CA 0.116 58.248 58.100 0.053 0.000 1.272 71 Y CB 1.533 40.046 38.460 0.089 0.000 1.255 71 Y HN 0.291 nan 8.280 nan 0.000 0.500 72 T N -0.575 114.117 114.554 0.229 0.000 2.823 72 T HA 0.755 5.105 4.350 0.001 0.000 0.279 72 T C -0.967 173.810 174.700 0.129 0.000 0.998 72 T CA -0.772 61.405 62.100 0.129 0.000 0.994 72 T CB 1.039 69.954 68.868 0.079 0.000 0.960 72 T HN 0.337 nan 8.240 nan 0.000 0.448 73 V N 2.780 122.753 119.914 0.098 0.000 2.628 73 V HA 0.670 4.790 4.120 0.001 0.000 0.306 73 V C -0.112 176.029 176.094 0.078 0.000 1.045 73 V CA -0.923 61.441 62.300 0.106 0.000 0.905 73 V CB 1.947 33.809 31.823 0.065 0.000 0.997 73 V HN 1.035 nan 8.190 nan 0.000 0.436 74 K N 3.418 123.886 120.400 0.114 0.000 2.371 74 K HA 0.760 5.080 4.320 0.001 0.000 0.251 74 K C -1.926 174.753 176.600 0.131 0.000 0.934 74 K CA -0.743 55.595 56.287 0.084 0.000 0.798 74 K CB 2.037 34.572 32.500 0.059 0.000 1.204 74 K HN 0.498 nan 8.250 nan 0.000 0.427 75 L N 4.557 125.829 121.223 0.083 0.000 2.376 75 L HA 0.471 4.811 4.340 0.001 0.000 0.275 75 L C -1.746 175.152 176.870 0.048 0.000 0.987 75 L CA -0.533 54.370 54.840 0.104 0.000 0.828 75 L CB 1.901 43.998 42.059 0.062 0.000 1.249 75 L HN 0.393 nan 8.230 nan 0.000 0.409 76 V N 4.686 124.632 119.914 0.053 0.000 2.417 76 V HA 0.516 4.636 4.120 0.001 0.000 0.291 76 V C -0.215 175.773 176.094 -0.177 0.000 1.024 76 V CA -0.626 61.605 62.300 -0.114 0.000 0.861 76 V CB 1.505 33.248 31.823 -0.133 0.000 0.985 76 V HN 0.752 nan 8.190 nan 0.000 0.436 77 E N 3.895 123.924 120.200 -0.286 0.000 2.179 77 E HA 0.605 4.955 4.350 0.001 0.000 0.275 77 E C -1.503 174.864 176.600 -0.389 0.000 0.945 77 E CA -0.400 55.899 56.400 -0.169 0.000 0.792 77 E CB 2.205 31.891 29.700 -0.023 0.000 1.125 77 E HN 0.518 nan 8.360 nan 0.000 0.397 78 F N -0.094 119.855 119.950 -0.002 0.000 2.538 78 F HA 0.215 4.742 4.527 0.000 0.000 0.325 78 F C 1.566 177.373 175.800 0.012 0.000 1.066 78 F CA -0.699 57.286 58.000 -0.025 0.000 0.946 78 F CB 1.834 40.769 39.000 -0.109 0.000 1.199 78 F HN 0.416 nan 8.300 nan 0.000 0.473 79 T N -3.791 110.888 114.554 0.207 0.000 3.022 79 T HA 0.094 4.444 4.350 0.001 0.000 0.250 79 T C -0.035 174.791 174.700 0.210 0.000 1.060 79 T CA -0.032 62.180 62.100 0.187 0.000 1.013 79 T CB -0.343 68.598 68.868 0.123 0.000 0.982 79 T HN 0.604 nan 8.240 nan 0.000 0.508 80 D N -0.294 120.204 120.400 0.163 0.000 2.414 80 D HA 0.159 4.800 4.640 0.001 0.000 0.241 80 D C -0.276 176.081 176.300 0.097 0.000 1.008 80 D CA -0.918 53.143 54.000 0.102 0.000 1.001 80 D CB 1.069 41.921 40.800 0.087 0.000 1.277 80 D HN -0.031 nan 8.370 nan 0.000 0.538 81 Y N -0.350 120.000 120.300 0.083 0.000 2.500 81 Y HA 0.099 4.649 4.550 0.001 0.000 0.270 81 Y C 2.089 177.982 175.900 -0.013 0.000 1.134 81 Y CA -0.184 57.929 58.100 0.022 0.000 1.293 81 Y CB -0.094 38.399 38.460 0.055 0.000 1.063 81 Y HN 0.212 nan 8.280 nan 0.000 0.534 82 V N -0.453 119.559 119.914 0.164 0.000 2.379 82 V HA -0.145 3.975 4.120 0.001 0.000 0.243 82 V C 2.240 178.254 176.094 -0.135 0.000 1.035 82 V CA 1.339 63.722 62.300 0.137 0.000 1.035 82 V CB -0.303 31.674 31.823 0.258 0.000 0.673 82 V HN 0.170 nan 8.190 nan 0.000 0.457 83 R N 0.161 120.538 120.500 -0.205 0.000 2.096 83 R HA -0.108 4.233 4.340 0.001 0.000 0.235 83 R C -0.049 175.828 176.300 -0.704 0.000 1.127 83 R CA 1.624 57.535 56.100 -0.314 0.000 0.968 83 R CB -1.571 28.663 30.300 -0.111 0.000 0.861 83 R HN 0.459 nan 8.270 nan 0.000 0.440 84 P HA -0.160 nan 4.420 nan 0.000 0.215 84 P C 0.514 177.441 177.300 -0.623 0.000 1.157 84 P CA 1.330 63.647 63.100 -1.305 0.000 0.874 84 P CB -0.032 30.585 31.700 -1.805 0.000 0.790 85 N N -1.004 117.407 118.700 -0.481 0.000 2.244 85 N HA -0.048 4.692 4.740 0.001 0.000 0.183 85 N C 1.749 177.201 175.510 -0.096 0.000 1.016 85 N CA 0.916 53.832 53.050 -0.222 0.000 0.866 85 N CB -0.683 37.616 38.487 -0.314 0.000 0.980 85 N HN 0.193 nan 8.380 nan 0.000 0.430 86 L N 0.590 121.749 121.223 -0.108 0.000 2.046 86 L HA -0.083 4.257 4.340 0.001 0.000 0.208 86 L C 2.434 179.285 176.870 -0.033 0.000 1.077 86 L CA 1.130 55.963 54.840 -0.012 0.000 0.747 86 L CB -0.555 41.498 42.059 -0.011 0.000 0.896 86 L HN 0.091 nan 8.230 nan 0.000 0.432 87 A N -0.154 122.611 122.820 -0.091 0.000 1.933 87 A HA -0.176 4.144 4.320 0.001 0.000 0.218 87 A C 2.316 179.892 177.584 -0.014 0.000 1.175 87 A CA 1.271 53.295 52.037 -0.023 0.000 0.628 87 A CB -0.590 18.423 19.000 0.022 0.000 0.814 87 A HN 0.367 nan 8.150 nan 0.000 0.444 88 L N -0.737 120.458 121.223 -0.047 0.000 2.005 88 L HA -0.173 4.167 4.340 0.001 0.000 0.207 88 L C 2.963 179.837 176.870 0.007 0.000 1.072 88 L CA 1.609 56.438 54.840 -0.018 0.000 0.744 88 L CB -0.593 41.452 42.059 -0.024 0.000 0.895 88 L HN 0.431 nan 8.230 nan 0.000 0.433 89 A N -0.757 122.072 122.820 0.016 0.000 1.902 89 A HA -0.257 4.063 4.320 0.001 0.000 0.217 89 A C 2.182 179.782 177.584 0.028 0.000 1.181 89 A CA 1.745 53.801 52.037 0.032 0.000 0.623 89 A CB -0.616 18.416 19.000 0.054 0.000 0.818 89 A HN 0.525 nan 8.150 nan 0.000 0.443 90 E N -0.850 119.364 120.200 0.023 0.000 2.204 90 E HA -0.034 4.316 4.350 0.001 0.000 0.194 90 E C 1.398 178.009 176.600 0.019 0.000 0.989 90 E CA 1.279 57.692 56.400 0.023 0.000 0.824 90 E CB -0.202 29.512 29.700 0.024 0.000 0.756 90 E HN 0.794 nan 8.360 nan 0.000 0.477 91 G N 1.145 109.955 108.800 0.015 0.000 2.211 91 G HA2 -0.291 3.669 3.960 0.001 0.000 0.201 91 G HA3 -0.291 3.669 3.960 0.001 0.000 0.201 91 G C 0.902 175.802 174.900 0.001 0.000 0.997 91 G CA 0.474 45.578 45.100 0.008 0.000 0.652 91 G HN 0.409 nan 8.290 nan 0.000 0.500 92 E N -0.150 120.059 120.200 0.015 0.000 2.118 92 E HA 0.023 4.373 4.350 0.001 0.000 0.195 92 E C 0.917 177.527 176.600 0.017 0.000 0.992 92 E CA 0.697 57.111 56.400 0.024 0.000 0.804 92 E CB -0.078 29.656 29.700 0.056 0.000 0.741 92 E HN 0.608 nan 8.360 nan 0.000 0.458 93 L N 0.606 121.838 121.223 0.015 0.000 2.330 93 L HA 0.242 4.582 4.340 0.001 0.000 0.271 93 L C 0.470 177.303 176.870 -0.062 0.000 1.013 93 L CA -0.874 53.963 54.840 -0.005 0.000 0.816 93 L CB 1.541 43.619 42.059 0.033 0.000 1.287 93 L HN -0.115 nan 8.230 nan 0.000 0.435 94 D N 1.128 121.436 120.400 -0.152 0.000 2.301 94 D HA 0.281 4.922 4.640 0.001 0.000 0.206 94 D C 0.066 176.345 176.300 -0.036 0.000 0.979 94 D CA 0.988 54.856 54.000 -0.221 0.000 0.874 94 D CB 1.682 42.067 40.800 -0.691 0.000 0.968 94 D HN 0.328 nan 8.370 nan 0.000 0.510 95 I N 0.624 121.125 120.570 -0.114 0.000 2.828 95 I HA 0.163 4.334 4.170 0.001 0.000 0.295 95 I C -2.044 174.023 176.117 -0.084 0.000 1.459 95 I CA -0.767 60.484 61.300 -0.081 0.000 1.015 95 I CB 2.060 39.987 38.000 -0.123 0.000 1.345 95 I HN -0.198 nan 8.210 nan 0.000 0.449 96 N N 5.619 124.298 118.700 -0.036 0.000 2.262 96 N HA 0.679 5.419 4.740 0.001 0.000 0.295 96 N C -1.922 173.599 175.510 0.019 0.000 1.161 96 N CA -0.666 52.418 53.050 0.057 0.000 0.767 96 N CB 2.367 40.904 38.487 0.084 0.000 1.499 96 N HN 0.239 nan 8.380 nan 0.000 0.476 97 V N 2.029 121.986 119.914 0.073 0.000 2.445 97 V HA 0.504 4.624 4.120 0.001 0.000 0.283 97 V C -0.962 175.004 176.094 -0.214 0.000 1.014 97 V CA -0.519 61.662 62.300 -0.199 0.000 0.852 97 V CB -0.269 31.425 31.823 -0.215 0.000 1.021 97 V HN 0.886 nan 8.190 nan 0.000 0.435 98 F N 2.447 122.104 119.950 -0.488 0.000 3.250 98 F HA 0.366 4.893 4.527 0.001 0.000 0.380 98 F C -0.082 175.526 175.800 -0.319 0.000 1.184 98 F CA -0.336 57.493 58.000 -0.285 0.000 0.890 98 F CB 0.074 39.020 39.000 -0.091 0.000 1.634 98 F HN 0.415 nan 8.300 nan 0.000 0.499 99 Q N 1.363 120.449 119.800 -1.190 0.000 2.544 99 Q HA 0.500 4.840 4.340 0.001 0.000 0.291 99 Q C -1.465 174.222 176.000 -0.521 0.000 1.068 99 Q CA -0.900 54.205 55.803 -1.164 0.000 0.785 99 Q CB 2.134 29.895 28.738 -1.628 0.000 1.481 99 Q HN 0.467 nan 8.270 nan 0.000 0.430 100 H N -1.134 117.811 119.070 -0.208 0.000 2.559 100 H HA 0.379 4.936 4.556 0.001 0.000 0.343 100 H C 0.496 175.848 175.328 0.040 0.000 1.209 100 H CA -0.902 55.182 56.048 0.060 0.000 1.287 100 H CB 1.113 30.981 29.762 0.176 0.000 1.650 100 H HN 0.810 nan 8.280 nan 0.000 0.567 101 K N 0.129 120.676 120.400 0.245 0.000 2.032 101 K HA -0.080 4.240 4.320 0.001 0.000 0.209 101 K C -0.890 175.746 176.600 0.060 0.000 1.048 101 K CA 1.529 57.773 56.287 -0.073 0.000 0.927 101 K CB -1.074 31.235 32.500 -0.319 0.000 0.712 101 K HN 0.482 nan 8.250 nan 0.000 0.441 102 P HA -0.186 nan 4.420 nan 0.000 0.216 102 P C 0.801 178.266 177.300 0.275 0.000 1.153 102 P CA 1.159 64.380 63.100 0.202 0.000 0.858 102 P CB -0.086 31.749 31.700 0.225 0.000 0.789 103 Y N -0.244 120.229 120.300 0.289 0.000 2.200 103 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 103 Y C 2.185 178.097 175.900 0.021 0.000 1.137 103 Y CA 1.235 59.370 58.100 0.059 0.000 1.163 103 Y CB -0.867 37.379 38.460 -0.357 0.000 0.988 103 Y HN -0.215 nan 8.280 nan 0.000 0.518 104 L N -0.158 121.120 121.223 0.092 0.000 2.012 104 L HA -0.271 4.069 4.340 0.001 0.000 0.210 104 L C 1.838 178.712 176.870 0.006 0.000 1.073 104 L CA 2.172 57.021 54.840 0.016 0.000 0.748 104 L CB -0.557 41.447 42.059 -0.092 0.000 0.891 104 L HN 0.272 nan 8.230 nan 0.000 0.431 105 D N -0.072 120.312 120.400 -0.025 0.000 2.097 105 D HA -0.199 4.441 4.640 0.001 0.000 0.195 105 D C 1.767 178.048 176.300 -0.032 0.000 0.989 105 D CA 1.444 55.421 54.000 -0.039 0.000 0.827 105 D CB -0.238 40.530 40.800 -0.054 0.000 0.966 105 D HN 0.368 nan 8.370 nan 0.000 0.456 106 D N -0.472 119.905 120.400 -0.039 0.000 2.097 106 D HA -0.126 4.514 4.640 0.001 0.000 0.195 106 D C 1.754 177.992 176.300 -0.103 0.000 0.989 106 D CA 0.504 54.458 54.000 -0.077 0.000 0.827 106 D CB -0.367 40.380 40.800 -0.087 0.000 0.966 106 D HN 0.112 nan 8.370 nan 0.000 0.456 107 F N 1.774 121.574 119.950 -0.250 0.000 2.134 107 F HA -0.140 4.387 4.527 0.000 0.000 0.299 107 F C 2.132 177.939 175.800 0.012 0.000 1.097 107 F CA 1.378 59.301 58.000 -0.128 0.000 1.264 107 F CB -0.063 38.820 39.000 -0.194 0.000 1.001 107 F HN -0.082 nan 8.300 nan 0.000 0.479 108 K N 0.097 120.615 120.400 0.197 0.000 2.211 108 K HA -0.206 4.114 4.320 0.001 0.000 0.203 108 K C 2.088 178.689 176.600 0.001 0.000 1.050 108 K CA 1.628 57.991 56.287 0.128 0.000 0.945 108 K CB -0.406 32.139 32.500 0.076 0.000 0.732 108 K HN 0.284 nan 8.250 nan 0.000 0.451 109 K N 1.363 121.729 120.400 -0.058 0.000 2.044 109 K HA -0.110 4.210 4.320 0.001 0.000 0.204 109 K C 2.172 178.665 176.600 -0.179 0.000 1.049 109 K CA 1.119 57.348 56.287 -0.098 0.000 0.945 109 K CB 0.080 32.527 32.500 -0.089 0.000 0.724 109 K HN 0.239 nan 8.250 nan 0.000 0.440 110 E N -0.484 119.539 120.200 -0.295 0.000 2.153 110 E HA -0.181 4.169 4.350 0.001 0.000 0.194 110 E C 0.845 177.035 176.600 -0.684 0.000 0.988 110 E CA 0.957 57.058 56.400 -0.499 0.000 0.811 110 E CB 0.204 29.506 29.700 -0.662 0.000 0.746 110 E HN 0.454 nan 8.360 nan 0.000 0.466 111 H N -0.309 118.572 119.070 -0.314 0.000 2.672 111 H HA 0.160 4.716 4.556 0.001 0.000 0.277 111 H C -0.137 175.125 175.328 -0.111 0.000 1.074 111 H CA -0.140 55.761 56.048 -0.244 0.000 1.173 111 H CB 0.409 29.951 29.762 -0.367 0.000 1.558 111 H HN 0.092 nan 8.280 nan 0.000 0.539 112 N N 1.544 120.226 118.700 -0.031 0.000 2.650 112 N HA -0.180 4.560 4.740 0.001 0.000 0.272 112 N C -0.741 174.791 175.510 0.037 0.000 1.058 112 N CA 0.547 53.594 53.050 -0.006 0.000 0.765 112 N CB -1.127 37.349 38.487 -0.018 0.000 0.902 112 N HN 0.408 nan 8.380 nan 0.000 0.551 113 L N 0.554 121.815 121.223 0.063 0.000 2.329 113 L HA 0.361 4.701 4.340 0.001 0.000 0.279 113 L C 0.356 177.255 176.870 0.049 0.000 1.014 113 L CA -0.841 54.047 54.840 0.080 0.000 0.814 113 L CB 1.592 43.739 42.059 0.148 0.000 1.257 113 L HN -0.062 nan 8.230 nan 0.000 0.424 114 D N 5.253 125.673 120.400 0.034 0.000 2.563 114 D HA 0.342 4.982 4.640 0.001 0.000 0.222 114 D C -0.147 176.160 176.300 0.012 0.000 1.145 114 D CA 0.255 54.264 54.000 0.015 0.000 1.001 114 D CB 0.359 41.165 40.800 0.010 0.000 1.049 114 D HN 0.365 nan 8.370 nan 0.000 0.515 115 I N -2.661 117.914 120.570 0.009 0.000 3.042 115 I HA 0.723 4.894 4.170 0.001 0.000 0.310 115 I C -0.284 175.808 176.117 -0.042 0.000 1.117 115 I CA -0.739 60.557 61.300 -0.006 0.000 1.003 115 I CB 2.797 40.805 38.000 0.014 0.000 1.228 115 I HN -0.167 nan 8.210 nan 0.000 0.443 116 T N 1.341 115.852 114.554 -0.072 0.000 2.821 116 T HA 0.264 4.614 4.350 0.001 0.000 0.306 116 T C -1.292 173.308 174.700 -0.166 0.000 1.313 116 T CA -0.573 61.453 62.100 -0.123 0.000 1.012 116 T CB 1.709 70.508 68.868 -0.115 0.000 1.298 116 T HN 0.902 nan 8.240 nan 0.000 0.502 117 E N 2.425 122.475 120.200 -0.249 0.000 2.349 117 E HA 0.425 4.775 4.350 0.001 0.000 0.262 117 E C -0.243 176.250 176.600 -0.178 0.000 1.088 117 E CA -0.421 55.813 56.400 -0.276 0.000 0.899 117 E CB 1.289 30.633 29.700 -0.593 0.000 1.044 117 E HN 0.325 nan 8.360 nan 0.000 0.420 118 V N 0.603 120.458 119.914 -0.097 0.000 3.134 118 V HA 0.236 4.356 4.120 0.001 0.000 0.222 118 V C 0.129 176.369 176.094 0.244 0.000 1.247 118 V CA 0.860 63.145 62.300 -0.024 0.000 1.281 118 V CB -0.250 31.465 31.823 -0.179 0.000 1.169 118 V HN 0.708 nan 8.190 nan 0.000 0.512 119 F N -0.760 119.317 119.950 0.211 0.000 2.626 119 F HA 0.790 5.317 4.527 0.001 0.000 0.311 119 F C -0.619 175.017 175.800 -0.273 0.000 1.088 119 F CA -1.406 56.611 58.000 0.028 0.000 0.949 119 F CB 0.998 39.965 39.000 -0.055 0.000 1.322 119 F HN -0.055 nan 8.300 nan 0.000 0.461 120 Q N 1.364 120.903 119.800 -0.434 0.000 2.260 120 Q HA 0.703 5.043 4.340 0.001 0.000 0.238 120 Q C -0.690 175.134 176.000 -0.294 0.000 0.948 120 Q CA -1.134 54.234 55.803 -0.724 0.000 0.895 120 Q CB 2.448 30.573 28.738 -1.022 0.000 1.218 120 Q HN 0.724 nan 8.270 nan 0.000 0.470 121 V N -2.006 117.731 119.914 -0.295 0.000 3.040 121 V HA 0.593 4.713 4.120 0.001 0.000 0.312 121 V C -2.782 173.280 176.094 -0.053 0.000 1.115 121 V CA -3.128 59.127 62.300 -0.076 0.000 0.998 121 V CB 1.528 33.347 31.823 -0.007 0.000 1.042 121 V HN 0.571 nan 8.190 nan 0.000 0.433 122 P HA 0.275 nan 4.420 nan 0.000 0.264 122 P C -0.438 177.002 177.300 0.233 0.000 1.183 122 P CA 0.747 63.898 63.100 0.085 0.000 0.763 122 P CB 0.316 32.101 31.700 0.142 0.000 0.807 123 T N 1.949 116.573 114.554 0.116 0.000 2.886 123 T HA 0.573 4.923 4.350 0.001 0.000 0.292 123 T C -0.456 173.928 174.700 -0.527 0.000 1.012 123 T CA -0.487 61.578 62.100 -0.059 0.000 0.982 123 T CB 1.510 70.382 68.868 0.007 0.000 1.018 123 T HN 0.287 nan 8.240 nan 0.000 0.451 124 A N 5.423 127.655 122.820 -0.981 0.000 2.451 124 A HA 0.535 4.855 4.320 0.001 0.000 0.266 124 A C -1.972 175.349 177.584 -0.438 0.000 1.119 124 A CA -1.125 50.252 52.037 -1.099 0.000 0.786 124 A CB -0.393 18.060 19.000 -0.911 0.000 1.061 124 A HN 0.533 nan 8.150 nan 0.000 0.503 125 P HA 0.146 nan 4.420 nan 0.000 0.272 125 P C -0.345 176.882 177.300 -0.121 0.000 1.223 125 P CA -0.341 62.641 63.100 -0.196 0.000 0.784 125 P CB 0.711 32.290 31.700 -0.202 0.000 0.923 126 L N 2.011 123.166 121.223 -0.113 0.000 2.380 126 L HA 0.600 4.940 4.340 0.001 0.000 0.273 126 L C 0.289 177.106 176.870 -0.088 0.000 1.138 126 L CA 0.640 55.447 54.840 -0.055 0.000 0.832 126 L CB 0.136 42.136 42.059 -0.097 0.000 1.124 126 L HN 0.630 nan 8.230 nan 0.000 0.454 127 G N 4.591 113.385 108.800 -0.010 0.000 2.690 127 G HA2 0.475 4.435 3.960 0.001 0.000 0.293 127 G HA3 0.475 4.435 3.960 0.001 0.000 0.293 127 G C -2.034 172.757 174.900 -0.181 0.000 1.399 127 G CA -0.826 44.134 45.100 -0.234 0.000 0.890 127 G HN 0.803 nan 8.290 nan 0.000 0.485 128 L N 1.061 122.153 121.223 -0.218 0.000 2.264 128 L HA 0.706 5.046 4.340 0.001 0.000 0.289 128 L C -1.085 175.710 176.870 -0.125 0.000 1.044 128 L CA -0.799 54.022 54.840 -0.031 0.000 0.807 128 L CB 0.389 42.434 42.059 -0.024 0.000 1.192 128 L HN 0.560 nan 8.230 nan 0.000 0.425 129 Y N 4.315 124.719 120.300 0.173 0.000 2.587 129 Y HA 0.534 5.085 4.550 0.001 0.000 0.337 129 Y C -2.133 173.929 175.900 0.269 0.000 1.065 129 Y CA -2.655 55.554 58.100 0.181 0.000 1.126 129 Y CB 0.968 39.502 38.460 0.123 0.000 1.279 129 Y HN 0.523 nan 8.280 nan 0.000 0.489 130 P HA 0.113 nan 4.420 nan 0.000 0.267 130 P C -0.189 177.206 177.300 0.158 0.000 1.205 130 P CA 0.404 63.672 63.100 0.280 0.000 0.765 130 P CB 0.928 32.749 31.700 0.201 0.000 0.828 131 G N 2.694 111.502 108.800 0.014 0.000 3.345 131 G HA2 0.103 4.063 3.960 0.001 0.000 0.202 131 G HA3 0.103 4.063 3.960 0.001 0.000 0.202 131 G C 0.725 175.566 174.900 -0.098 0.000 1.740 131 G CA -0.199 44.882 45.100 -0.033 0.000 0.806 131 G HN 0.253 nan 8.290 nan 0.000 0.718 132 K N -0.682 119.624 120.400 -0.156 0.000 2.211 132 K HA 0.217 4.538 4.320 0.001 0.000 0.203 132 K C 0.609 177.098 176.600 -0.184 0.000 1.050 132 K CA 0.357 56.561 56.287 -0.139 0.000 0.945 132 K CB -0.169 32.254 32.500 -0.128 0.000 0.732 132 K HN 0.103 nan 8.250 nan 0.000 0.451 133 L N 0.528 121.542 121.223 -0.349 0.000 2.322 133 L HA 0.221 4.561 4.340 0.001 0.000 0.279 133 L C 0.535 177.306 176.870 -0.166 0.000 1.036 133 L CA -0.544 54.091 54.840 -0.343 0.000 0.807 133 L CB 1.541 43.211 42.059 -0.649 0.000 1.226 133 L HN -0.226 nan 8.230 nan 0.000 0.433 134 K N 0.523 120.923 120.400 0.000 0.000 2.374 134 K HA 0.185 4.506 4.320 0.001 0.000 0.196 134 K C -0.043 176.672 176.600 0.192 0.000 1.023 134 K CA 0.071 56.417 56.287 0.098 0.000 1.103 134 K CB 0.516 33.054 32.500 0.063 0.000 0.848 134 K HN 0.468 nan 8.250 nan 0.000 0.528 135 S N -0.994 114.873 115.700 0.279 0.000 2.537 135 S HA 0.320 4.790 4.470 0.001 0.000 0.271 135 S C 0.444 175.278 174.600 0.390 0.000 1.148 135 S CA -0.762 57.608 58.200 0.284 0.000 0.868 135 S CB 0.521 63.820 63.200 0.165 0.000 1.115 135 S HN 0.012 nan 8.310 nan 0.000 0.461 136 L N 2.266 123.641 121.223 0.254 0.000 2.046 136 L HA -0.063 4.278 4.340 0.001 0.000 0.208 136 L C 2.172 179.181 176.870 0.232 0.000 1.077 136 L CA 1.507 56.480 54.840 0.221 0.000 0.747 136 L CB -0.540 41.579 42.059 0.101 0.000 0.896 136 L HN 0.721 nan 8.230 nan 0.000 0.432 137 E N 0.248 120.545 120.200 0.162 0.000 2.333 137 E HA -0.213 4.137 4.350 0.001 0.000 0.200 137 E C 1.706 178.365 176.600 0.099 0.000 1.010 137 E CA 0.902 57.370 56.400 0.113 0.000 0.841 137 E CB -0.064 29.686 29.700 0.083 0.000 0.757 137 E HN 0.509 nan 8.360 nan 0.000 0.508 138 E N 0.169 120.459 120.200 0.151 0.000 2.489 138 E HA 0.011 4.361 4.350 0.001 0.000 0.193 138 E C 0.160 176.809 176.600 0.082 0.000 1.057 138 E CA -0.047 56.419 56.400 0.110 0.000 0.866 138 E CB 0.259 30.027 29.700 0.113 0.000 0.916 138 E HN 0.093 nan 8.360 nan 0.000 0.500 139 V N 1.433 121.384 119.914 0.062 0.000 3.061 139 V HA -0.047 4.073 4.120 0.001 0.000 0.306 139 V C 0.424 176.413 176.094 -0.176 0.000 1.118 139 V CA 0.093 62.298 62.300 -0.158 0.000 1.231 139 V CB 0.170 31.520 31.823 -0.789 0.000 0.956 139 V HN 0.032 nan 8.190 nan 0.000 0.499 140 K N 1.117 121.403 120.400 -0.190 0.000 2.444 140 K HA 0.403 4.723 4.320 0.001 0.000 0.252 140 K C -0.952 175.550 176.600 -0.164 0.000 0.993 140 K CA -0.861 55.341 56.287 -0.141 0.000 0.847 140 K CB 2.053 34.500 32.500 -0.089 0.000 1.340 140 K HN 0.930 nan 8.250 nan 0.000 0.446 141 D N -0.735 119.595 120.400 -0.116 0.000 2.383 141 D HA 0.326 4.966 4.640 0.001 0.000 0.252 141 D C 0.919 177.176 176.300 -0.071 0.000 1.166 141 D CA 1.296 55.239 54.000 -0.096 0.000 0.879 141 D CB 0.266 41.028 40.800 -0.064 0.000 1.164 141 D HN 0.679 nan 8.370 nan 0.000 0.462 142 G N 2.409 111.173 108.800 -0.061 0.000 2.176 142 G HA2 -0.260 3.700 3.960 0.001 0.000 0.232 142 G HA3 -0.260 3.700 3.960 0.001 0.000 0.232 142 G C 0.511 175.392 174.900 -0.033 0.000 0.986 142 G CA 0.077 45.156 45.100 -0.035 0.000 0.643 142 G HN 0.641 nan 8.290 nan 0.000 0.522 143 S N 1.340 117.005 115.700 -0.059 0.000 2.563 143 S HA 0.465 4.935 4.470 0.001 0.000 0.284 143 S C 0.884 175.501 174.600 0.029 0.000 1.331 143 S CA 0.861 59.040 58.200 -0.034 0.000 1.047 143 S CB 0.765 63.932 63.200 -0.055 0.000 0.859 143 S HN 1.192 nan 8.310 nan 0.000 0.514 144 T N -0.080 114.503 114.554 0.048 0.000 2.829 144 T HA 0.662 5.013 4.350 0.001 0.000 0.282 144 T C -0.563 174.240 174.700 0.172 0.000 0.990 144 T CA -0.780 61.371 62.100 0.086 0.000 1.028 144 T CB 0.902 69.797 68.868 0.046 0.000 0.951 144 T HN 0.244 nan 8.240 nan 0.000 0.460 145 V N 3.113 123.148 119.914 0.201 0.000 2.577 145 V HA 0.569 4.689 4.120 0.001 0.000 0.303 145 V C 0.277 176.495 176.094 0.207 0.000 1.042 145 V CA -1.005 61.453 62.300 0.264 0.000 0.872 145 V CB 1.860 33.865 31.823 0.303 0.000 0.998 145 V HN 1.205 nan 8.190 nan 0.000 0.423 146 S N 3.452 119.269 115.700 0.196 0.000 2.585 146 S HA 0.931 5.401 4.470 0.001 0.000 0.277 146 S C -0.196 174.519 174.600 0.191 0.000 1.241 146 S CA -0.115 58.185 58.200 0.168 0.000 1.041 146 S CB 1.964 65.241 63.200 0.128 0.000 0.987 146 S HN 1.558 nan 8.310 nan 0.000 0.512 147 A N 2.142 125.087 122.820 0.208 0.000 2.594 147 A HA 0.844 5.164 4.320 0.001 0.000 0.295 147 A C -3.117 174.618 177.584 0.251 0.000 1.071 147 A CA -1.936 50.249 52.037 0.246 0.000 0.685 147 A CB 1.139 20.335 19.000 0.326 0.000 1.285 147 A HN 0.663 nan 8.150 nan 0.000 0.405 148 P HA 0.090 nan 4.420 nan 0.000 0.269 148 P C -0.144 177.318 177.300 0.270 0.000 1.209 148 P CA 0.012 63.259 63.100 0.245 0.000 0.776 148 P CB 0.755 32.630 31.700 0.292 0.000 0.876 149 N N 1.448 120.251 118.700 0.172 0.000 2.373 149 N HA -0.049 4.691 4.740 0.001 0.000 0.181 149 N C -0.085 175.483 175.510 0.097 0.000 1.082 149 N CA 0.141 53.224 53.050 0.057 0.000 0.885 149 N CB -0.374 38.106 38.487 -0.012 0.000 0.977 149 N HN 0.390 nan 8.380 nan 0.000 0.462 150 D N 1.772 122.309 120.400 0.228 0.000 2.414 150 D HA 0.031 4.671 4.640 0.001 0.000 0.242 150 D C -1.464 174.996 176.300 0.266 0.000 1.129 150 D CA -1.139 53.017 54.000 0.261 0.000 0.885 150 D CB 1.337 42.392 40.800 0.426 0.000 1.198 150 D HN 0.019 nan 8.370 nan 0.000 0.437 151 P HA -0.280 nan 4.420 nan 0.000 0.216 151 P C 1.563 179.020 177.300 0.263 0.000 1.157 151 P CA 1.941 65.171 63.100 0.216 0.000 0.880 151 P CB -0.029 31.744 31.700 0.123 0.000 0.791 152 S N -1.029 114.831 115.700 0.267 0.000 2.402 152 S HA -0.094 4.376 4.470 0.001 0.000 0.229 152 S C 1.950 176.728 174.600 0.296 0.000 1.021 152 S CA 0.920 59.306 58.200 0.309 0.000 0.974 152 S CB -1.163 62.281 63.200 0.407 0.000 0.800 152 S HN 0.082 nan 8.310 nan 0.000 0.484 153 N N 0.350 119.255 118.700 0.341 0.000 2.333 153 N HA 0.093 4.833 4.740 0.001 0.000 0.178 153 N C 1.306 176.929 175.510 0.187 0.000 1.018 153 N CA 0.773 53.964 53.050 0.235 0.000 0.882 153 N CB -0.422 38.258 38.487 0.321 0.000 0.984 153 N HN 0.477 nan 8.380 nan 0.000 0.434 154 F N 2.530 122.546 119.950 0.111 0.000 2.171 154 F HA -0.047 4.481 4.527 0.001 0.000 0.300 154 F C 2.258 178.086 175.800 0.047 0.000 1.090 154 F CA 0.928 58.976 58.000 0.081 0.000 1.293 154 F CB -0.390 38.664 39.000 0.090 0.000 1.013 154 F HN -0.024 nan 8.300 nan 0.000 0.486 155 A N 0.942 123.776 122.820 0.024 0.000 1.940 155 A HA -0.218 4.103 4.320 0.001 0.000 0.219 155 A C 2.385 179.874 177.584 -0.159 0.000 1.176 155 A CA 1.734 53.725 52.037 -0.077 0.000 0.631 155 A CB -0.710 18.326 19.000 0.060 0.000 0.814 155 A HN 0.446 nan 8.150 nan 0.000 0.446 156 R N -0.640 119.748 120.500 -0.188 0.000 2.105 156 R HA -0.101 4.240 4.340 0.001 0.000 0.239 156 R C 2.001 178.175 176.300 -0.209 0.000 1.135 156 R CA 1.536 57.469 56.100 -0.278 0.000 0.967 156 R CB -0.694 29.313 30.300 -0.489 0.000 0.861 156 R HN 0.447 nan 8.270 nan 0.000 0.442 157 V N 1.685 121.469 119.914 -0.217 0.000 2.427 157 V HA -0.190 3.931 4.120 0.001 0.000 0.248 157 V C 2.425 178.376 176.094 -0.238 0.000 1.051 157 V CA 1.435 63.619 62.300 -0.194 0.000 1.048 157 V CB -0.450 31.270 31.823 -0.171 0.000 0.666 157 V HN 0.254 nan 8.190 nan 0.000 0.456 158 L N -0.362 120.647 121.223 -0.356 0.000 2.017 158 L HA -0.153 4.187 4.340 0.001 0.000 0.208 158 L C 2.515 179.293 176.870 -0.153 0.000 1.073 158 L CA 1.261 55.937 54.840 -0.273 0.000 0.745 158 L CB -0.685 41.192 42.059 -0.304 0.000 0.894 158 L HN 0.206 nan 8.230 nan 0.000 0.432 159 V N -0.403 119.434 119.914 -0.128 0.000 2.407 159 V HA -0.312 3.808 4.120 0.001 0.000 0.248 159 V C 2.480 178.532 176.094 -0.071 0.000 1.055 159 V CA 1.771 64.027 62.300 -0.073 0.000 1.049 159 V CB -0.359 31.441 31.823 -0.037 0.000 0.662 159 V HN 0.398 nan 8.190 nan 0.000 0.455 160 M N -1.003 118.547 119.600 -0.083 0.000 2.175 160 M HA -0.138 4.343 4.480 0.001 0.000 0.264 160 M C 2.118 178.302 176.300 -0.193 0.000 1.063 160 M CA 1.803 57.076 55.300 -0.045 0.000 1.119 160 M CB -0.314 32.275 32.600 -0.018 0.000 1.377 160 M HN 0.284 nan 8.290 nan 0.000 0.415 161 L N -0.399 120.708 121.223 -0.194 0.000 2.141 161 L HA -0.224 4.116 4.340 0.001 0.000 0.209 161 L C 1.939 178.683 176.870 -0.210 0.000 1.094 161 L CA 1.263 55.967 54.840 -0.227 0.000 0.763 161 L CB -0.604 41.417 42.059 -0.063 0.000 0.908 161 L HN 0.320 nan 8.230 nan 0.000 0.437 162 D N -0.038 120.280 120.400 -0.136 0.000 2.097 162 D HA -0.247 4.393 4.640 0.001 0.000 0.195 162 D C 2.044 178.259 176.300 -0.142 0.000 0.989 162 D CA 1.044 54.986 54.000 -0.098 0.000 0.827 162 D CB 0.215 40.979 40.800 -0.059 0.000 0.966 162 D HN 0.099 nan 8.370 nan 0.000 0.456 163 E N -0.201 119.910 120.200 -0.150 0.000 2.097 163 E HA -0.145 4.205 4.350 0.001 0.000 0.196 163 E C 2.030 178.413 176.600 -0.362 0.000 1.000 163 E CA 0.911 57.227 56.400 -0.139 0.000 0.804 163 E CB -0.208 29.511 29.700 0.033 0.000 0.740 163 E HN 0.392 nan 8.360 nan 0.000 0.454 164 L N -1.610 119.202 121.223 -0.684 0.000 2.376 164 L HA 0.061 4.402 4.340 0.001 0.000 0.219 164 L C 1.524 178.006 176.870 -0.646 0.000 1.133 164 L CA 0.604 54.808 54.840 -1.060 0.000 0.816 164 L CB -0.150 40.807 42.059 -1.837 0.000 0.933 164 L HN 0.446 nan 8.230 nan 0.000 0.449 165 G N -1.981 106.613 108.800 -0.343 0.000 2.132 165 G HA2 -0.240 3.721 3.960 0.001 0.000 0.234 165 G HA3 -0.240 3.721 3.960 0.001 0.000 0.234 165 G C 0.262 175.250 174.900 0.147 0.000 0.989 165 G CA 0.067 45.121 45.100 -0.078 0.000 0.676 165 G HN 0.282 nan 8.290 nan 0.000 0.522 166 W N 0.250 121.474 121.300 -0.126 0.000 2.863 166 W HA 0.504 5.164 4.660 0.000 0.000 0.258 166 W C 1.603 178.084 176.519 -0.062 0.000 1.298 166 W CA 0.593 57.880 57.345 -0.097 0.000 1.451 166 W CB -0.234 29.155 29.460 -0.119 0.000 1.107 166 W HN 0.615 nan 8.180 nan 0.000 0.641 167 I N -2.111 118.541 120.570 0.136 0.000 3.191 167 I HA 0.653 4.824 4.170 0.001 0.000 0.313 167 I C -0.938 175.198 176.117 0.032 0.000 1.193 167 I CA -1.546 59.798 61.300 0.073 0.000 0.968 167 I CB 2.262 40.296 38.000 0.056 0.000 1.262 167 I HN -0.439 nan 8.210 nan 0.000 0.456 168 K N 3.127 123.541 120.400 0.024 0.000 2.502 168 K HA 0.625 4.945 4.320 0.001 0.000 0.254 168 K C -1.759 174.846 176.600 0.009 0.000 0.947 168 K CA -0.390 55.904 56.287 0.012 0.000 0.834 168 K CB 1.235 33.744 32.500 0.015 0.000 1.112 168 K HN 0.765 nan 8.250 nan 0.000 0.427 169 L N 3.890 125.113 121.223 0.001 0.000 2.375 169 L HA 0.397 4.737 4.340 0.001 0.000 0.271 169 L C 0.570 177.444 176.870 0.006 0.000 1.107 169 L CA -0.759 54.082 54.840 0.002 0.000 0.806 169 L CB 0.953 43.008 42.059 -0.006 0.000 1.146 169 L HN 0.554 nan 8.230 nan 0.000 0.447 170 K N 1.198 121.604 120.400 0.010 0.000 2.397 170 K HA 0.050 4.370 4.320 0.001 0.000 0.265 170 K C -0.617 175.988 176.600 0.008 0.000 0.982 170 K CA -0.378 55.915 56.287 0.010 0.000 0.931 170 K CB 0.323 32.831 32.500 0.013 0.000 0.943 170 K HN 0.452 nan 8.250 nan 0.000 0.501 171 D N -0.023 120.381 120.400 0.007 0.000 2.329 171 D HA 0.096 4.736 4.640 0.001 0.000 0.246 171 D C 0.994 177.298 176.300 0.006 0.000 1.111 171 D CA 0.530 54.534 54.000 0.006 0.000 0.941 171 D CB 1.178 41.981 40.800 0.005 0.000 1.169 171 D HN 0.758 nan 8.370 nan 0.000 0.441 172 G N 0.828 109.632 108.800 0.005 0.000 2.203 172 G HA2 -0.233 3.727 3.960 0.001 0.000 0.263 172 G HA3 -0.233 3.727 3.960 0.001 0.000 0.263 172 G C 0.554 175.458 174.900 0.006 0.000 1.012 172 G CA 0.643 45.746 45.100 0.005 0.000 0.749 172 G HN 0.497 nan 8.290 nan 0.000 0.512 173 I N -2.136 118.439 120.570 0.008 0.000 2.934 173 I HA 0.619 4.790 4.170 0.001 0.000 0.315 173 I C 0.043 176.167 176.117 0.011 0.000 0.997 173 I CA -2.119 59.188 61.300 0.011 0.000 1.184 173 I CB 0.973 38.981 38.000 0.014 0.000 1.400 173 I HN 0.003 nan 8.210 nan 0.000 0.549 174 N N 5.270 123.978 118.700 0.013 0.000 2.402 174 N HA 0.257 4.997 4.740 0.001 0.000 0.252 174 N C -1.701 173.823 175.510 0.024 0.000 1.118 174 N CA -2.306 50.752 53.050 0.014 0.000 0.945 174 N CB 0.605 39.099 38.487 0.012 0.000 1.147 174 N HN 0.392 nan 8.380 nan 0.000 0.495 175 P HA -0.173 nan 4.420 nan 0.000 0.218 175 P C 1.376 178.717 177.300 0.067 0.000 1.148 175 P CA 1.044 64.167 63.100 0.038 0.000 0.822 175 P CB 0.403 32.127 31.700 0.039 0.000 0.784 176 L N -0.163 121.098 121.223 0.065 0.000 2.265 176 L HA -0.066 4.274 4.340 0.001 0.000 0.215 176 L C 1.955 178.886 176.870 0.102 0.000 1.117 176 L CA 2.056 56.954 54.840 0.096 0.000 0.782 176 L CB -1.234 40.843 42.059 0.032 0.000 0.914 176 L HN 0.194 nan 8.230 nan 0.000 0.441 177 T N -3.634 110.962 114.554 0.071 0.000 3.228 177 T HA 0.477 4.827 4.350 0.001 0.000 0.278 177 T C 0.570 175.316 174.700 0.076 0.000 1.014 177 T CA -0.133 62.013 62.100 0.076 0.000 0.904 177 T CB 0.172 69.072 68.868 0.052 0.000 1.110 177 T HN 0.129 nan 8.240 nan 0.000 0.541 178 A N 2.018 124.875 122.820 0.062 0.000 2.565 178 A HA 0.534 4.854 4.320 0.001 0.000 0.237 178 A C 0.791 178.424 177.584 0.081 0.000 1.053 178 A CA 0.114 52.177 52.037 0.043 0.000 0.755 178 A CB -0.175 18.824 19.000 -0.001 0.000 0.980 178 A HN 1.038 nan 8.150 nan 0.000 0.506 179 S N 1.720 117.481 115.700 0.102 0.000 2.732 179 S HA 0.557 5.027 4.470 0.001 0.000 0.293 179 S C 0.633 175.341 174.600 0.180 0.000 1.159 179 S CA -0.811 57.510 58.200 0.203 0.000 0.847 179 S CB 1.123 64.427 63.200 0.175 0.000 1.169 179 S HN 0.536 nan 8.310 nan 0.000 0.501 180 K N 0.665 121.225 120.400 0.266 0.000 2.113 180 K HA -0.080 4.240 4.320 0.001 0.000 0.208 180 K C 2.216 178.881 176.600 0.109 0.000 1.047 180 K CA 1.610 58.014 56.287 0.196 0.000 0.928 180 K CB -1.157 31.458 32.500 0.192 0.000 0.716 180 K HN 0.750 nan 8.250 nan 0.000 0.446 181 A N 1.980 124.856 122.820 0.093 0.000 2.019 181 A HA -0.158 4.162 4.320 0.001 0.000 0.219 181 A C 1.433 179.046 177.584 0.050 0.000 1.164 181 A CA 1.582 53.656 52.037 0.061 0.000 0.644 181 A CB -0.203 18.827 19.000 0.051 0.000 0.805 181 A HN 0.208 nan 8.150 nan 0.000 0.449 182 D N -0.310 120.122 120.400 0.053 0.000 2.349 182 D HA 0.123 4.763 4.640 0.001 0.000 0.224 182 D C 0.145 176.463 176.300 0.030 0.000 1.029 182 D CA 0.227 54.249 54.000 0.037 0.000 0.879 182 D CB -0.006 40.814 40.800 0.033 0.000 0.906 182 D HN 0.449 nan 8.370 nan 0.000 0.528 183 I N 1.291 121.884 120.570 0.038 0.000 2.379 183 I HA 0.083 4.253 4.170 0.001 0.000 0.290 183 I C 1.492 177.626 176.117 0.029 0.000 1.063 183 I CA -0.477 60.843 61.300 0.032 0.000 1.351 183 I CB 1.669 39.696 38.000 0.044 0.000 1.410 183 I HN -0.153 nan 8.210 nan 0.000 0.505 184 A N 6.247 129.080 122.820 0.022 0.000 1.854 184 A HA 0.030 4.351 4.320 0.001 0.000 0.214 184 A C 0.618 178.215 177.584 0.021 0.000 1.192 184 A CA 1.034 53.083 52.037 0.019 0.000 0.611 184 A CB 0.018 19.027 19.000 0.015 0.000 0.832 184 A HN 0.764 nan 8.150 nan 0.000 0.442 185 E N -0.601 119.613 120.200 0.023 0.000 2.290 185 E HA 0.236 4.587 4.350 0.001 0.000 0.274 185 E C -1.533 175.086 176.600 0.031 0.000 0.889 185 E CA -0.752 55.663 56.400 0.024 0.000 0.760 185 E CB 1.177 30.889 29.700 0.021 0.000 1.206 185 E HN 0.212 nan 8.360 nan 0.000 0.419 186 N N 4.227 122.947 118.700 0.034 0.000 2.868 186 N HA 0.113 4.853 4.740 0.001 0.000 0.252 186 N C 0.675 176.206 175.510 0.035 0.000 1.130 186 N CA 0.018 53.093 53.050 0.042 0.000 1.026 186 N CB 0.210 38.723 38.487 0.043 0.000 1.335 186 N HN 0.632 nan 8.380 nan 0.000 0.516 187 L N 1.108 122.355 121.223 0.041 0.000 2.010 187 L HA -0.219 4.121 4.340 0.001 0.000 0.219 187 L C 1.668 178.545 176.870 0.013 0.000 1.077 187 L CA 1.254 56.114 54.840 0.033 0.000 0.773 187 L CB -0.223 41.867 42.059 0.051 0.000 0.892 187 L HN 0.281 nan 8.230 nan 0.000 0.436 188 K N 0.167 120.572 120.400 0.008 0.000 2.410 188 K HA 0.106 4.426 4.320 0.001 0.000 0.200 188 K C -0.077 176.495 176.600 -0.047 0.000 1.023 188 K CA -0.066 56.185 56.287 -0.060 0.000 1.149 188 K CB -0.123 32.269 32.500 -0.179 0.000 0.859 188 K HN 0.295 nan 8.250 nan 0.000 0.514 189 N N 1.267 119.964 118.700 -0.006 0.000 2.727 189 N HA -0.179 4.561 4.740 0.001 0.000 0.249 189 N C -0.566 174.948 175.510 0.007 0.000 1.048 189 N CA 0.268 53.320 53.050 0.003 0.000 0.714 189 N CB -0.850 37.633 38.487 -0.007 0.000 0.959 189 N HN 0.157 nan 8.380 nan 0.000 0.544 190 I N 0.380 120.965 120.570 0.026 0.000 2.710 190 I HA -0.035 4.135 4.170 0.001 0.000 0.286 190 I C 0.994 177.153 176.117 0.069 0.000 1.181 190 I CA 0.443 61.773 61.300 0.050 0.000 1.430 190 I CB 0.404 38.471 38.000 0.111 0.000 1.367 190 I HN 0.069 nan 8.210 nan 0.000 0.577 191 K N 7.628 128.070 120.400 0.070 0.000 2.268 191 K HA 0.448 4.768 4.320 0.001 0.000 0.276 191 K C -0.327 176.339 176.600 0.110 0.000 1.080 191 K CA -0.440 55.892 56.287 0.075 0.000 0.910 191 K CB 1.030 33.562 32.500 0.052 0.000 1.163 191 K HN 0.442 nan 8.250 nan 0.000 0.465 192 I N 3.237 123.890 120.570 0.137 0.000 2.337 192 I HA 0.063 4.234 4.170 0.001 0.000 0.291 192 I C 0.109 176.324 176.117 0.164 0.000 1.046 192 I CA -0.772 60.641 61.300 0.187 0.000 1.324 192 I CB 0.942 39.103 38.000 0.269 0.000 1.409 192 I HN 0.051 nan 8.210 nan 0.000 0.494 193 V N 6.878 126.883 119.914 0.152 0.000 2.364 193 V HA 0.217 4.338 4.120 0.001 0.000 0.272 193 V C 0.163 176.329 176.094 0.119 0.000 1.036 193 V CA -0.642 61.723 62.300 0.109 0.000 0.880 193 V CB 0.834 32.710 31.823 0.089 0.000 0.991 193 V HN 0.674 nan 8.190 nan 0.000 0.460 194 E N 5.225 125.466 120.200 0.068 0.000 2.156 194 E HA 0.681 5.031 4.350 0.001 0.000 0.279 194 E C -1.204 175.413 176.600 0.029 0.000 0.965 194 E CA -0.539 55.887 56.400 0.043 0.000 0.789 194 E CB 1.903 31.547 29.700 -0.092 0.000 1.098 194 E HN 0.430 nan 8.360 nan 0.000 0.397 195 L N 1.294 122.548 121.223 0.051 0.000 2.341 195 L HA 0.306 4.646 4.340 0.001 0.000 0.254 195 L C -0.063 176.827 176.870 0.034 0.000 1.040 195 L CA -0.910 53.947 54.840 0.029 0.000 0.837 195 L CB 1.316 43.387 42.059 0.019 0.000 1.425 195 L HN 0.398 nan 8.230 nan 0.000 0.414 196 E N 0.293 120.497 120.200 0.006 0.000 2.384 196 E HA 0.154 4.504 4.350 0.001 0.000 0.266 196 E C 0.630 177.202 176.600 -0.046 0.000 1.012 196 E CA 0.383 56.784 56.400 0.002 0.000 0.901 196 E CB 0.983 30.666 29.700 -0.029 0.000 0.967 196 E HN 0.688 nan 8.360 nan 0.000 0.435 197 A N 3.851 126.664 122.820 -0.012 0.000 1.903 197 A HA -0.314 4.007 4.320 0.001 0.000 0.219 197 A C 2.200 179.529 177.584 -0.425 0.000 1.191 197 A CA 2.304 54.316 52.037 -0.043 0.000 0.638 197 A CB -0.816 18.257 19.000 0.122 0.000 0.823 197 A HN 0.744 nan 8.150 nan 0.000 0.451 198 A N -1.289 121.066 122.820 -0.776 0.000 2.070 198 A HA -0.169 4.151 4.320 0.001 0.000 0.220 198 A C 1.951 179.186 177.584 -0.581 0.000 1.159 198 A CA 1.502 52.813 52.037 -1.210 0.000 0.656 198 A CB -0.405 18.107 19.000 -0.813 0.000 0.800 198 A HN 0.704 nan 8.150 nan 0.000 0.453 199 Q N -0.785 118.826 119.800 -0.314 0.000 2.360 199 Q HA 0.236 4.577 4.340 0.001 0.000 0.202 199 Q C 1.492 177.426 176.000 -0.109 0.000 0.915 199 Q CA -0.131 55.568 55.803 -0.173 0.000 0.943 199 Q CB 0.028 28.704 28.738 -0.103 0.000 1.064 199 Q HN 0.670 nan 8.270 nan 0.000 0.511 200 L N 0.782 121.942 121.223 -0.104 0.000 2.046 200 L HA -0.157 4.184 4.340 0.001 0.000 0.208 200 L C -0.661 176.196 176.870 -0.021 0.000 1.077 200 L CA 1.408 56.236 54.840 -0.018 0.000 0.747 200 L CB -1.475 40.608 42.059 0.039 0.000 0.896 200 L HN 0.136 nan 8.230 nan 0.000 0.432 201 P HA -0.197 nan 4.420 nan 0.000 0.216 201 P C 0.899 178.172 177.300 -0.044 0.000 1.153 201 P CA 1.401 64.464 63.100 -0.061 0.000 0.858 201 P CB -0.138 31.522 31.700 -0.066 0.000 0.789 202 R N -0.459 120.013 120.500 -0.046 0.000 2.320 202 R HA 0.174 4.514 4.340 0.001 0.000 0.211 202 R C 1.524 177.813 176.300 -0.019 0.000 0.931 202 R CA 0.875 56.956 56.100 -0.033 0.000 1.071 202 R CB -0.859 29.419 30.300 -0.038 0.000 1.025 202 R HN 0.188 nan 8.270 nan 0.000 0.495 203 S N 0.928 116.622 115.700 -0.009 0.000 2.496 203 S HA 0.001 4.471 4.470 0.001 0.000 0.224 203 S C 1.756 176.366 174.600 0.017 0.000 0.996 203 S CA -0.167 58.038 58.200 0.008 0.000 0.927 203 S CB -0.075 63.141 63.200 0.026 0.000 0.774 203 S HN 0.343 nan 8.310 nan 0.000 0.524 204 R N 1.259 121.770 120.500 0.017 0.000 2.170 204 R HA -0.024 4.317 4.340 0.001 0.000 0.242 204 R C 2.392 178.692 176.300 0.000 0.000 1.145 204 R CA 1.347 57.460 56.100 0.022 0.000 0.984 204 R CB -0.657 29.657 30.300 0.024 0.000 0.869 204 R HN 0.615 nan 8.270 nan 0.000 0.455 205 A N 0.682 123.499 122.820 -0.005 0.000 2.119 205 A HA -0.085 4.236 4.320 0.001 0.000 0.216 205 A C 1.014 178.589 177.584 -0.015 0.000 1.152 205 A CA 1.066 53.096 52.037 -0.012 0.000 0.708 205 A CB 0.179 19.172 19.000 -0.011 0.000 0.805 205 A HN 0.184 nan 8.150 nan 0.000 0.460 206 D N -0.742 119.652 120.400 -0.009 0.000 2.433 206 D HA 0.194 4.834 4.640 0.001 0.000 0.211 206 D C 0.386 176.681 176.300 -0.008 0.000 1.114 206 D CA 0.735 54.730 54.000 -0.008 0.000 0.837 206 D CB 0.849 41.648 40.800 -0.001 0.000 0.984 206 D HN 0.385 nan 8.370 nan 0.000 0.505 207 V N -2.167 117.741 119.914 -0.009 0.000 3.130 207 V HA 0.393 4.513 4.120 0.001 0.000 0.310 207 V C 0.448 176.497 176.094 -0.074 0.000 1.158 207 V CA -0.799 61.495 62.300 -0.010 0.000 1.029 207 V CB 2.585 34.435 31.823 0.046 0.000 1.057 207 V HN -0.363 nan 8.190 nan 0.000 0.436 208 D N 0.553 120.875 120.400 -0.131 0.000 2.117 208 D HA 0.109 4.750 4.640 0.001 0.000 0.198 208 D C -0.027 175.885 176.300 -0.647 0.000 0.982 208 D CA 2.171 55.921 54.000 -0.417 0.000 0.828 208 D CB -0.043 40.492 40.800 -0.443 0.000 0.967 208 D HN 0.523 nan 8.370 nan 0.000 0.464 209 F N -0.822 119.190 119.950 0.104 0.000 2.588 209 F HA 0.601 5.128 4.527 0.001 0.000 0.310 209 F C -0.341 175.550 175.800 0.152 0.000 1.082 209 F CA -1.379 56.712 58.000 0.152 0.000 0.929 209 F CB 1.959 41.090 39.000 0.219 0.000 1.254 209 F HN -0.284 nan 8.300 nan 0.000 0.455 210 A N 1.540 124.582 122.820 0.370 0.000 2.343 210 A HA 0.772 5.092 4.320 0.001 0.000 0.308 210 A C -1.552 176.221 177.584 0.316 0.000 1.092 210 A CA -0.727 51.476 52.037 0.277 0.000 0.751 210 A CB 1.164 20.282 19.000 0.197 0.000 1.203 210 A HN 0.529 nan 8.150 nan 0.000 0.452 211 V N 3.574 123.638 119.914 0.250 0.000 2.334 211 V HA 0.364 4.484 4.120 0.001 0.000 0.267 211 V C -0.152 176.082 176.094 0.234 0.000 1.040 211 V CA -0.342 62.094 62.300 0.228 0.000 0.866 211 V CB 0.790 32.699 31.823 0.144 0.000 1.019 211 V HN 0.601 nan 8.190 nan 0.000 0.468 212 V N 4.312 124.414 119.914 0.313 0.000 2.459 212 V HA 0.372 4.493 4.120 0.001 0.000 0.295 212 V C 0.207 176.442 176.094 0.235 0.000 1.029 212 V CA -1.066 61.373 62.300 0.233 0.000 0.874 212 V CB 1.756 33.631 31.823 0.087 0.000 0.985 212 V HN 0.868 nan 8.190 nan 0.000 0.438 213 N N 2.813 121.654 118.700 0.236 0.000 2.458 213 N HA 0.216 4.957 4.740 0.001 0.000 0.258 213 N C 1.438 177.028 175.510 0.134 0.000 1.219 213 N CA 0.695 53.874 53.050 0.214 0.000 0.902 213 N CB 1.057 39.754 38.487 0.350 0.000 1.076 213 N HN 0.874 nan 8.380 nan 0.000 0.455 214 G N 2.050 110.875 108.800 0.041 0.000 2.469 214 G HA2 -0.376 3.584 3.960 0.001 0.000 0.219 214 G HA3 -0.376 3.584 3.960 0.001 0.000 0.219 214 G C 1.347 176.187 174.900 -0.099 0.000 1.150 214 G CA 1.000 46.068 45.100 -0.053 0.000 0.763 214 G HN 0.799 nan 8.290 nan 0.000 0.561 215 N N -0.038 118.572 118.700 -0.151 0.000 2.120 215 N HA -0.156 4.585 4.740 0.001 0.000 0.188 215 N C 1.963 177.396 175.510 -0.128 0.000 1.024 215 N CA 1.474 54.393 53.050 -0.218 0.000 0.852 215 N CB -0.759 37.554 38.487 -0.291 0.000 1.003 215 N HN 0.527 nan 8.380 nan 0.000 0.424 216 Y N 1.156 121.462 120.300 0.010 0.000 2.314 216 Y HA 0.096 4.647 4.550 0.000 0.000 0.293 216 Y C 2.931 178.801 175.900 -0.049 0.000 1.129 216 Y CA 0.723 58.810 58.100 -0.022 0.000 1.201 216 Y CB -0.100 38.338 38.460 -0.037 0.000 0.999 216 Y HN 0.190 nan 8.280 nan 0.000 0.541 217 A N 0.640 123.507 122.820 0.078 0.000 1.858 217 A HA -0.183 4.137 4.320 0.001 0.000 0.216 217 A C 2.074 179.642 177.584 -0.027 0.000 1.190 217 A CA 1.678 53.677 52.037 -0.063 0.000 0.617 217 A CB -0.775 18.135 19.000 -0.150 0.000 0.827 217 A HN 0.345 nan 8.150 nan 0.000 0.443 218 I N 1.135 121.713 120.570 0.013 0.000 2.179 218 I HA -0.192 3.979 4.170 0.001 0.000 0.242 218 I C 2.681 178.828 176.117 0.049 0.000 1.088 218 I CA 2.143 63.470 61.300 0.046 0.000 1.357 218 I CB -1.517 36.536 38.000 0.087 0.000 1.051 218 I HN 0.521 nan 8.210 nan 0.000 0.409 219 S N -0.066 115.668 115.700 0.057 0.000 2.555 219 S HA -0.044 4.426 4.470 0.001 0.000 0.230 219 S C 1.582 176.217 174.600 0.058 0.000 0.978 219 S CA 0.683 58.924 58.200 0.067 0.000 0.934 219 S CB -0.511 62.742 63.200 0.089 0.000 0.766 219 S HN 0.515 nan 8.310 nan 0.000 0.533 220 S N -0.401 115.324 115.700 0.041 0.000 2.602 220 S HA 0.550 5.021 4.470 0.001 0.000 0.240 220 S C 1.315 175.913 174.600 -0.003 0.000 0.992 220 S CA 0.272 58.482 58.200 0.016 0.000 0.971 220 S CB -0.249 62.952 63.200 0.002 0.000 0.855 220 S HN 1.333 nan 8.310 nan 0.000 0.481 221 G N 1.277 110.080 108.800 0.005 0.000 2.176 221 G HA2 -0.262 3.699 3.960 0.001 0.000 0.253 221 G HA3 -0.262 3.699 3.960 0.001 0.000 0.253 221 G C 0.033 174.928 174.900 -0.008 0.000 0.979 221 G CA 0.397 45.499 45.100 0.002 0.000 0.641 221 G HN 0.542 nan 8.290 nan 0.000 0.530 222 M N -0.019 119.558 119.600 -0.038 0.000 2.227 222 M HA 0.504 4.985 4.480 0.001 0.000 0.316 222 M C 0.597 176.897 176.300 -0.000 0.000 1.144 222 M CA 0.266 55.525 55.300 -0.068 0.000 1.121 222 M CB 0.834 33.290 32.600 -0.240 0.000 1.440 222 M HN 0.052 nan 8.290 nan 0.000 0.473 223 K N 1.041 121.475 120.400 0.057 0.000 2.259 223 K HA 0.401 4.722 4.320 0.001 0.000 0.252 223 K C 0.406 177.141 176.600 0.225 0.000 0.936 223 K CA -0.592 55.766 56.287 0.118 0.000 0.810 223 K CB 1.949 34.509 32.500 0.100 0.000 1.143 223 K HN 0.615 nan 8.250 nan 0.000 0.427 224 L N 0.981 122.327 121.223 0.204 0.000 2.079 224 L HA -0.202 4.139 4.340 0.001 0.000 0.210 224 L C 2.267 179.227 176.870 0.150 0.000 1.081 224 L CA 1.698 56.667 54.840 0.215 0.000 0.752 224 L CB -0.716 41.430 42.059 0.144 0.000 0.896 224 L HN 0.854 nan 8.230 nan 0.000 0.433 225 T N -3.645 110.981 114.554 0.121 0.000 3.051 225 T HA -0.145 4.206 4.350 0.001 0.000 0.269 225 T C 1.365 176.121 174.700 0.092 0.000 1.127 225 T CA 0.911 63.058 62.100 0.078 0.000 1.107 225 T CB -0.261 68.646 68.868 0.065 0.000 0.898 225 T HN 0.455 nan 8.240 nan 0.000 0.517 226 E N 1.324 121.629 120.200 0.175 0.000 2.435 226 E HA 0.329 4.679 4.350 0.001 0.000 0.195 226 E C 1.076 177.775 176.600 0.164 0.000 1.029 226 E CA 0.027 56.553 56.400 0.210 0.000 0.865 226 E CB -0.032 29.840 29.700 0.288 0.000 0.833 226 E HN 0.686 nan 8.360 nan 0.000 0.510 227 A N 1.091 123.871 122.820 -0.066 0.000 2.511 227 A HA 0.073 4.394 4.320 0.001 0.000 0.242 227 A C 0.917 178.392 177.584 -0.182 0.000 1.069 227 A CA 0.030 51.762 52.037 -0.508 0.000 0.763 227 A CB 0.234 18.766 19.000 -0.779 0.000 1.001 227 A HN 0.213 nan 8.150 nan 0.000 0.498 228 L N 0.847 122.001 121.223 -0.115 0.000 2.446 228 L HA 0.244 4.584 4.340 0.001 0.000 0.219 228 L C -0.007 176.892 176.870 0.048 0.000 1.116 228 L CA 0.592 55.437 54.840 0.007 0.000 0.844 228 L CB -0.100 42.001 42.059 0.070 0.000 0.970 228 L HN 0.688 nan 8.230 nan 0.000 0.457 229 F N -0.040 119.763 119.950 -0.244 0.000 2.622 229 F HA 0.364 4.891 4.527 0.000 0.000 0.318 229 F C -1.029 174.610 175.800 -0.267 0.000 1.135 229 F CA -0.758 57.093 58.000 -0.248 0.000 1.015 229 F CB 1.290 40.108 39.000 -0.303 0.000 1.275 229 F HN -0.209 nan 8.300 nan 0.000 0.457 230 Q N 3.363 122.715 119.800 -0.748 0.000 2.266 230 Q HA 0.278 4.619 4.340 0.001 0.000 0.261 230 Q C -0.860 174.698 176.000 -0.737 0.000 0.985 230 Q CA -1.119 54.332 55.803 -0.587 0.000 0.873 230 Q CB 2.351 30.839 28.738 -0.416 0.000 1.306 230 Q HN 0.688 nan 8.270 nan 0.000 0.447 231 E N 2.592 122.528 120.200 -0.440 0.000 2.415 231 E HA -0.033 4.318 4.350 0.001 0.000 0.260 231 E C -1.777 174.602 176.600 -0.367 0.000 1.016 231 E CA -1.198 54.995 56.400 -0.345 0.000 0.924 231 E CB 0.668 30.225 29.700 -0.238 0.000 0.961 231 E HN 0.304 nan 8.360 nan 0.000 0.459 232 P HA -0.085 nan 4.420 nan 0.000 0.216 232 P C 0.234 177.429 177.300 -0.174 0.000 1.153 232 P CA 0.443 63.412 63.100 -0.219 0.000 0.844 232 P CB 0.145 31.785 31.700 -0.099 0.000 0.787 233 S N -1.233 114.419 115.700 -0.079 0.000 2.558 233 S HA 0.012 4.482 4.470 0.001 0.000 0.287 233 S C 0.361 174.901 174.600 -0.100 0.000 1.321 233 S CA -0.063 58.151 58.200 0.025 0.000 1.048 233 S CB -0.363 62.921 63.200 0.141 0.000 0.844 233 S HN -0.047 nan 8.310 nan 0.000 0.512 234 F N 2.095 122.045 119.950 -0.000 0.000 2.661 234 F HA 0.382 4.910 4.527 0.001 0.000 0.306 234 F C 1.797 177.561 175.800 -0.060 0.000 1.094 234 F CA 0.077 58.064 58.000 -0.022 0.000 1.254 234 F CB -0.031 38.948 39.000 -0.034 0.000 1.040 234 F HN 0.712 nan 8.300 nan 0.000 0.562 235 A N -1.240 121.574 122.820 -0.010 0.000 2.235 235 A HA -0.022 4.299 4.320 0.001 0.000 0.208 235 A C 0.617 177.882 177.584 -0.531 0.000 1.172 235 A CA 0.872 52.743 52.037 -0.277 0.000 0.786 235 A CB -0.810 17.910 19.000 -0.466 0.000 0.804 235 A HN 0.475 nan 8.150 nan 0.000 0.479 236 Y N -1.054 119.219 120.300 -0.045 0.000 2.636 236 Y HA 0.290 4.840 4.550 0.000 0.000 0.260 236 Y C 0.443 176.349 175.900 0.010 0.000 1.177 236 Y CA -0.788 57.260 58.100 -0.087 0.000 1.209 236 Y CB 0.082 38.392 38.460 -0.251 0.000 1.166 236 Y HN -0.042 nan 8.280 nan 0.000 0.531 237 V N 2.105 122.055 119.914 0.060 0.000 2.585 237 V HA -0.059 4.061 4.120 0.001 0.000 0.296 237 V C 0.259 176.305 176.094 -0.081 0.000 1.035 237 V CA -0.412 61.861 62.300 -0.045 0.000 1.084 237 V CB -0.059 31.677 31.823 -0.144 0.000 0.953 237 V HN 0.354 nan 8.190 nan 0.000 0.483 238 N N 3.420 122.084 118.700 -0.061 0.000 2.415 238 N HA 0.244 4.984 4.740 0.001 0.000 0.248 238 N C -0.739 174.588 175.510 -0.306 0.000 1.271 238 N CA 0.038 53.030 53.050 -0.097 0.000 0.913 238 N CB 0.377 38.781 38.487 -0.138 0.000 1.129 238 N HN 0.616 nan 8.380 nan 0.000 0.444 239 W N -0.657 120.451 121.300 -0.320 0.000 2.864 239 W HA 0.425 5.086 4.660 0.000 0.000 0.343 239 W C 0.135 176.338 176.519 -0.527 0.000 1.109 239 W CA -0.725 56.392 57.345 -0.379 0.000 1.192 239 W CB 0.661 29.940 29.460 -0.300 0.000 1.426 239 W HN 0.413 nan 8.180 nan 0.000 0.529 240 S N 1.268 116.681 115.700 -0.479 0.000 2.632 240 S HA 0.904 5.374 4.470 0.001 0.000 0.271 240 S C -0.383 173.972 174.600 -0.407 0.000 1.260 240 S CA -0.624 57.201 58.200 -0.625 0.000 1.010 240 S CB 1.573 64.004 63.200 -1.282 0.000 0.965 240 S HN 0.800 nan 8.310 nan 0.000 0.534 241 A N 0.934 123.586 122.820 -0.280 0.000 2.475 241 A HA 0.848 5.168 4.320 0.001 0.000 0.301 241 A C -0.359 177.157 177.584 -0.114 0.000 1.059 241 A CA -0.521 51.407 52.037 -0.182 0.000 0.710 241 A CB 1.411 20.333 19.000 -0.131 0.000 1.288 241 A HN 1.982 nan 8.150 nan 0.000 0.408 242 V N -1.498 118.369 119.914 -0.079 0.000 3.182 242 V HA 0.649 4.769 4.120 0.001 0.000 0.308 242 V C -0.523 175.572 176.094 0.002 0.000 1.240 242 V CA -1.358 60.939 62.300 -0.004 0.000 1.063 242 V CB 1.412 33.247 31.823 0.020 0.000 1.076 242 V HN 0.858 nan 8.190 nan 0.000 0.446 243 K N 0.851 121.276 120.400 0.042 0.000 2.401 243 K HA 0.282 4.602 4.320 0.001 0.000 0.278 243 K C 1.246 177.856 176.600 0.017 0.000 1.018 243 K CA 0.603 56.909 56.287 0.033 0.000 0.981 243 K CB 0.909 33.440 32.500 0.052 0.000 0.933 243 K HN 0.864 nan 8.250 nan 0.000 0.477 244 T N 2.015 116.569 114.554 -0.000 0.000 2.685 244 T HA -0.278 4.072 4.350 0.001 0.000 0.268 244 T C 1.845 176.543 174.700 -0.004 0.000 1.034 244 T CA 1.831 63.922 62.100 -0.014 0.000 1.149 244 T CB -0.194 68.664 68.868 -0.017 0.000 0.860 244 T HN 0.770 nan 8.240 nan 0.000 0.449 245 A N 1.715 124.544 122.820 0.015 0.000 2.032 245 A HA -0.168 4.152 4.320 0.001 0.000 0.221 245 A C 1.817 179.423 177.584 0.037 0.000 1.165 245 A CA 1.697 53.749 52.037 0.026 0.000 0.645 245 A CB -0.361 18.662 19.000 0.038 0.000 0.807 245 A HN 0.448 nan 8.150 nan 0.000 0.453 246 D N -1.448 118.981 120.400 0.048 0.000 2.369 246 D HA 0.046 4.686 4.640 0.001 0.000 0.211 246 D C 1.510 177.756 176.300 -0.089 0.000 1.077 246 D CA 0.298 54.329 54.000 0.052 0.000 0.842 246 D CB 0.202 41.140 40.800 0.231 0.000 0.947 246 D HN 0.298 nan 8.370 nan 0.000 0.509 247 K N 1.761 122.115 120.400 -0.076 0.000 2.144 247 K HA -0.206 4.114 4.320 0.001 0.000 0.209 247 K C 1.375 177.890 176.600 -0.142 0.000 1.047 247 K CA 1.457 57.678 56.287 -0.111 0.000 0.927 247 K CB -0.072 32.386 32.500 -0.070 0.000 0.716 247 K HN 0.089 nan 8.250 nan 0.000 0.454 248 D N -0.436 119.893 120.400 -0.118 0.000 2.355 248 D HA -0.022 4.619 4.640 0.001 0.000 0.206 248 D C -0.408 175.796 176.300 -0.160 0.000 1.010 248 D CA 0.463 54.395 54.000 -0.113 0.000 0.875 248 D CB 0.092 40.857 40.800 -0.058 0.000 0.966 248 D HN 0.286 nan 8.370 nan 0.000 0.512 249 S N 0.756 116.334 115.700 -0.204 0.000 2.536 249 S HA -0.220 4.251 4.470 0.001 0.000 0.294 249 S C 1.103 175.540 174.600 -0.272 0.000 1.289 249 S CA 0.256 58.321 58.200 -0.225 0.000 1.035 249 S CB 1.032 64.030 63.200 -0.337 0.000 0.783 249 S HN 0.196 nan 8.310 nan 0.000 0.497 250 Q N 1.990 121.748 119.800 -0.069 0.000 2.172 250 Q HA -0.038 4.302 4.340 0.001 0.000 0.200 250 Q C 1.924 177.964 176.000 0.066 0.000 0.964 250 Q CA 2.146 57.959 55.803 0.017 0.000 0.855 250 Q CB -0.330 28.477 28.738 0.115 0.000 0.918 250 Q HN 0.955 nan 8.270 nan 0.000 0.444 251 W N -0.264 121.106 121.300 0.117 0.000 2.358 251 W HA -0.142 4.518 4.660 0.001 0.000 0.303 251 W C 1.274 177.781 176.519 -0.020 0.000 1.208 251 W CA 0.582 57.963 57.345 0.060 0.000 1.274 251 W CB -1.043 28.419 29.460 0.004 0.000 1.138 251 W HN 0.256 nan 8.180 nan 0.000 0.515 252 L N 2.237 122.844 121.223 -1.027 0.000 2.083 252 L HA -0.152 4.188 4.340 0.001 0.000 0.209 252 L C 2.692 179.399 176.870 -0.272 0.000 1.083 252 L CA 1.962 56.264 54.840 -0.896 0.000 0.752 252 L CB -0.941 40.432 42.059 -1.143 0.000 0.899 252 L HN -0.206 nan 8.230 nan 0.000 0.433 253 K N -0.055 120.220 120.400 -0.207 0.000 2.032 253 K HA -0.193 4.127 4.320 0.001 0.000 0.209 253 K C 1.816 178.409 176.600 -0.012 0.000 1.048 253 K CA 1.952 58.196 56.287 -0.073 0.000 0.927 253 K CB -0.490 31.987 32.500 -0.039 0.000 0.712 253 K HN 0.468 nan 8.250 nan 0.000 0.441 254 D N 0.243 120.673 120.400 0.049 0.000 2.178 254 D HA -0.116 4.525 4.640 0.001 0.000 0.202 254 D C 1.975 178.310 176.300 0.058 0.000 0.974 254 D CA 0.802 54.861 54.000 0.099 0.000 0.841 254 D CB 0.161 41.113 40.800 0.254 0.000 0.953 254 D HN -0.007 nan 8.370 nan 0.000 0.478 255 V N 1.486 121.449 119.914 0.080 0.000 2.270 255 V HA -0.245 3.875 4.120 0.001 0.000 0.245 255 V C 2.927 179.035 176.094 0.023 0.000 1.043 255 V CA 2.236 64.646 62.300 0.183 0.000 1.014 255 V CB -1.096 30.951 31.823 0.373 0.000 0.645 255 V HN 0.353 nan 8.190 nan 0.000 0.447 256 T N -0.989 113.477 114.554 -0.146 0.000 2.759 256 T HA -0.277 4.073 4.350 0.001 0.000 0.269 256 T C 1.641 176.128 174.700 -0.355 0.000 1.042 256 T CA 2.000 63.736 62.100 -0.607 0.000 1.140 256 T CB -0.505 68.192 68.868 -0.284 0.000 0.864 256 T HN 0.636 nan 8.240 nan 0.000 0.455 257 E N 1.625 121.731 120.200 -0.157 0.000 2.077 257 E HA -0.013 4.337 4.350 0.001 0.000 0.193 257 E C 2.698 179.222 176.600 -0.127 0.000 0.989 257 E CA 1.070 57.410 56.400 -0.101 0.000 0.800 257 E CB -0.443 29.234 29.700 -0.038 0.000 0.746 257 E HN 0.722 nan 8.360 nan 0.000 0.452 258 A N 0.509 123.244 122.820 -0.142 0.000 2.019 258 A HA -0.164 4.156 4.320 0.001 0.000 0.219 258 A C 1.488 178.783 177.584 -0.481 0.000 1.164 258 A CA 1.095 52.999 52.037 -0.221 0.000 0.644 258 A CB -0.512 18.367 19.000 -0.202 0.000 0.805 258 A HN 0.266 nan 8.150 nan 0.000 0.449 259 Y N -0.385 119.582 120.300 -0.555 0.000 2.490 259 Y HA 0.143 4.693 4.550 0.000 0.000 0.281 259 Y C 1.353 177.023 175.900 -0.384 0.000 1.174 259 Y CA 0.442 58.008 58.100 -0.890 0.000 1.295 259 Y CB 0.381 38.320 38.460 -0.869 0.000 1.062 259 Y HN 0.356 nan 8.280 nan 0.000 0.522 260 N N -1.172 117.493 118.700 -0.059 0.000 2.116 260 N HA 0.042 4.783 4.740 0.001 0.000 0.230 260 N C 0.011 175.486 175.510 -0.058 0.000 1.326 260 N CA 0.231 53.340 53.050 0.099 0.000 0.867 260 N CB 0.595 39.147 38.487 0.110 0.000 1.174 260 N HN 0.095 nan 8.380 nan 0.000 0.506 261 S N 0.054 115.732 115.700 -0.036 0.000 2.600 261 S HA 0.178 4.648 4.470 0.001 0.000 0.265 261 S C 0.941 175.486 174.600 -0.092 0.000 1.325 261 S CA -0.198 57.971 58.200 -0.052 0.000 1.002 261 S CB 1.539 64.727 63.200 -0.020 0.000 0.921 261 S HN -0.025 nan 8.310 nan 0.000 0.554 262 D N 1.421 121.760 120.400 -0.100 0.000 2.144 262 D HA -0.098 4.542 4.640 0.001 0.000 0.199 262 D C 2.223 178.468 176.300 -0.093 0.000 0.984 262 D CA 1.710 55.636 54.000 -0.123 0.000 0.834 262 D CB -0.706 40.046 40.800 -0.080 0.000 0.955 262 D HN 0.720 nan 8.370 nan 0.000 0.465 263 A N 0.802 123.601 122.820 -0.035 0.000 1.883 263 A HA -0.198 4.123 4.320 0.001 0.000 0.217 263 A C 2.083 179.689 177.584 0.036 0.000 1.186 263 A CA 1.059 53.093 52.037 -0.005 0.000 0.624 263 A CB -1.020 17.981 19.000 0.002 0.000 0.822 263 A HN 0.236 nan 8.150 nan 0.000 0.444 264 F N 0.739 120.646 119.950 -0.071 0.000 2.171 264 F HA -0.119 4.408 4.527 0.000 0.000 0.300 264 F C 2.132 177.942 175.800 0.018 0.000 1.090 264 F CA 1.962 59.983 58.000 0.035 0.000 1.293 264 F CB -0.108 38.910 39.000 0.031 0.000 1.013 264 F HN 0.143 nan 8.300 nan 0.000 0.486 265 K N 0.050 120.307 120.400 -0.238 0.000 2.026 265 K HA -0.111 4.209 4.320 0.001 0.000 0.208 265 K C 2.324 178.474 176.600 -0.750 0.000 1.048 265 K CA 1.251 57.139 56.287 -0.665 0.000 0.929 265 K CB -0.607 31.444 32.500 -0.750 0.000 0.713 265 K HN 0.307 nan 8.250 nan 0.000 0.439 266 A N 0.947 123.562 122.820 -0.343 0.000 1.933 266 A HA -0.208 4.112 4.320 0.001 0.000 0.218 266 A C 2.082 179.575 177.584 -0.152 0.000 1.175 266 A CA 1.335 53.271 52.037 -0.168 0.000 0.628 266 A CB -0.713 18.258 19.000 -0.048 0.000 0.814 266 A HN 0.454 nan 8.150 nan 0.000 0.444 267 Y N 0.709 120.844 120.300 -0.275 0.000 2.114 267 Y HA -0.079 4.471 4.550 0.001 0.000 0.284 267 Y C 2.616 178.348 175.900 -0.280 0.000 1.143 267 Y CA 1.354 59.298 58.100 -0.260 0.000 1.135 267 Y CB -0.817 37.478 38.460 -0.275 0.000 0.980 267 Y HN 0.286 nan 8.280 nan 0.000 0.499 268 A N 0.382 122.866 122.820 -0.561 0.000 1.892 268 A HA -0.260 4.060 4.320 0.001 0.000 0.218 268 A C 2.033 179.523 177.584 -0.156 0.000 1.188 268 A CA 2.115 53.940 52.037 -0.354 0.000 0.631 268 A CB -1.249 17.697 19.000 -0.089 0.000 0.822 268 A HN 0.722 nan 8.150 nan 0.000 0.447 269 H N 0.614 119.630 119.070 -0.091 0.000 2.319 269 H HA -0.138 4.418 4.556 0.001 0.000 0.299 269 H C 1.995 177.238 175.328 -0.141 0.000 1.092 269 H CA 1.855 57.867 56.048 -0.060 0.000 1.302 269 H CB -0.384 29.363 29.762 -0.025 0.000 1.373 269 H HN 0.795 nan 8.280 nan 0.000 0.497 270 K N -0.115 120.239 120.400 -0.077 0.000 2.361 270 K HA 0.064 4.384 4.320 0.001 0.000 0.196 270 K C 1.986 178.399 176.600 -0.311 0.000 1.039 270 K CA 0.372 56.570 56.287 -0.148 0.000 1.001 270 K CB 0.667 33.102 32.500 -0.108 0.000 0.795 270 K HN -0.061 nan 8.250 nan 0.000 0.495 271 R N 0.344 120.509 120.500 -0.558 0.000 2.225 271 R HA 0.175 4.515 4.340 0.001 0.000 0.194 271 R C -0.290 175.297 176.300 -1.188 0.000 0.957 271 R CA 0.470 56.005 56.100 -0.942 0.000 1.042 271 R CB 0.425 29.841 30.300 -1.473 0.000 1.004 271 R HN 0.183 nan 8.270 nan 0.000 0.509 272 F N 1.517 121.154 119.950 -0.520 0.000 2.597 272 F HA 0.350 4.877 4.527 0.000 0.000 0.336 272 F C 0.043 175.595 175.800 -0.413 0.000 1.432 272 F CA -0.924 56.624 58.000 -0.755 0.000 1.120 272 F CB 0.322 38.627 39.000 -1.158 0.000 1.253 272 F HN -0.169 nan 8.300 nan 0.000 0.546 273 E N 0.662 120.797 120.200 -0.108 0.000 2.465 273 E HA 0.321 4.672 4.350 0.001 0.000 0.260 273 E C 1.341 178.022 176.600 0.135 0.000 0.980 273 E CA 1.158 57.570 56.400 0.019 0.000 0.927 273 E CB 0.497 30.189 29.700 -0.014 0.000 0.934 273 E HN 0.775 nan 8.360 nan 0.000 0.459 274 G N 3.410 112.308 108.800 0.164 0.000 2.195 274 G HA2 -0.313 3.647 3.960 0.001 0.000 0.246 274 G HA3 -0.313 3.647 3.960 0.001 0.000 0.246 274 G C -0.148 174.921 174.900 0.281 0.000 0.984 274 G CA 0.176 45.390 45.100 0.189 0.000 0.633 274 G HN 0.620 nan 8.290 nan 0.000 0.525 275 Y N 0.954 121.295 120.300 0.069 0.000 2.301 275 Y HA 0.438 4.988 4.550 0.000 0.000 0.328 275 Y C 1.233 177.151 175.900 0.031 0.000 1.242 275 Y CA -0.527 57.598 58.100 0.042 0.000 1.323 275 Y CB 0.678 39.171 38.460 0.055 0.000 1.266 275 Y HN -0.074 nan 8.280 nan 0.000 0.527 276 K N 1.778 122.227 120.400 0.083 0.000 2.297 276 K HA 0.212 4.532 4.320 0.001 0.000 0.286 276 K C -0.498 176.131 176.600 0.049 0.000 1.053 276 K CA -0.317 55.998 56.287 0.048 0.000 0.940 276 K CB 0.820 33.281 32.500 -0.064 0.000 1.019 276 K HN 0.542 nan 8.250 nan 0.000 0.475 277 S N 3.722 119.461 115.700 0.065 0.000 2.632 277 S HA 0.288 4.758 4.470 0.001 0.000 0.271 277 S C -2.345 172.099 174.600 -0.260 0.000 1.260 277 S CA -1.350 56.789 58.200 -0.102 0.000 1.010 277 S CB 0.870 64.145 63.200 0.124 0.000 0.965 277 S HN 0.400 nan 8.310 nan 0.000 0.534 278 P HA 0.118 nan 4.420 nan 0.000 0.265 278 P C 0.255 177.369 177.300 -0.309 0.000 1.193 278 P CA 0.025 62.763 63.100 -0.604 0.000 0.765 278 P CB 0.359 31.469 31.700 -0.984 0.000 0.823 279 A N 4.687 127.396 122.820 -0.185 0.000 1.927 279 A HA -0.258 4.063 4.320 0.001 0.000 0.220 279 A C 2.115 179.702 177.584 0.006 0.000 1.185 279 A CA 2.305 54.298 52.037 -0.072 0.000 0.639 279 A CB -1.629 17.332 19.000 -0.064 0.000 0.820 279 A HN 0.560 nan 8.150 nan 0.000 0.451 280 A N -1.902 120.929 122.820 0.019 0.000 2.076 280 A HA -0.131 4.189 4.320 0.001 0.000 0.220 280 A C 1.727 179.503 177.584 0.320 0.000 1.160 280 A CA 1.384 53.509 52.037 0.146 0.000 0.653 280 A CB -0.762 18.332 19.000 0.157 0.000 0.801 280 A HN 0.756 nan 8.150 nan 0.000 0.455 281 W N -0.366 120.957 121.300 0.037 0.000 2.595 281 W HA 0.096 4.756 4.660 0.000 0.000 0.257 281 W C 0.498 177.047 176.519 0.051 0.000 1.267 281 W CA 0.179 57.562 57.345 0.064 0.000 1.300 281 W CB -0.773 28.752 29.460 0.108 0.000 1.120 281 W HN 0.438 nan 8.180 nan 0.000 0.618 282 N N 0.653 119.494 118.700 0.235 0.000 2.727 282 N HA -0.229 4.511 4.740 0.001 0.000 0.249 282 N C 0.153 175.739 175.510 0.127 0.000 1.048 282 N CA 1.333 54.459 53.050 0.126 0.000 0.714 282 N CB -1.503 37.036 38.487 0.088 0.000 0.959 282 N HN 0.422 nan 8.380 nan 0.000 0.544 283 E N -0.349 119.955 120.200 0.172 0.000 2.476 283 E HA 0.258 4.608 4.350 0.001 0.000 0.196 283 E C 1.487 178.141 176.600 0.090 0.000 1.029 283 E CA 0.305 56.792 56.400 0.146 0.000 0.896 283 E CB 0.183 30.026 29.700 0.239 0.000 1.012 283 E HN 0.575 nan 8.360 nan 0.000 0.475 284 G N 1.784 110.615 108.800 0.052 0.000 2.574 284 G HA2 -0.339 3.621 3.960 0.001 0.000 0.282 284 G HA3 -0.339 3.621 3.960 0.001 0.000 0.282 284 G C 0.186 175.137 174.900 0.085 0.000 1.257 284 G CA -0.353 44.754 45.100 0.011 0.000 0.956 284 G HN 0.453 nan 8.290 nan 0.000 0.560 285 A N -0.341 122.543 122.820 0.107 0.000 2.322 285 A HA 0.894 5.214 4.320 0.001 0.000 0.269 285 A C 0.952 178.608 177.584 0.120 0.000 1.094 285 A CA 1.137 53.291 52.037 0.194 0.000 0.807 285 A CB 0.546 19.656 19.000 0.184 0.000 1.047 285 A HN 2.516 nan 8.150 nan 0.000 0.487 286 A N 0.000 122.888 122.820 0.113 0.000 2.254 286 A HA 0.000 4.320 4.320 0.001 0.000 0.244 286 A CA 0.000 52.082 52.037 0.075 0.000 0.836 286 A CB 0.000 19.049 19.000 0.081 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486