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 2jco_1_A DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EKRWQDISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYHA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKMSWQT 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 82 K HA 0.000 nan 4.320 nan 0.000 0.191 82 K C 0.000 176.528 176.600 -0.120 0.000 0.988 82 K CA 0.000 56.333 56.287 0.077 0.000 0.838 82 K CB 0.000 32.635 32.500 0.224 0.000 1.064 83 L N 0.370 121.376 121.223 -0.362 0.000 2.455 83 L HA 0.596 4.877 4.340 -0.099 0.000 0.272 83 L C -0.425 176.385 176.870 -0.101 0.000 1.174 83 L CA -0.156 54.408 54.840 -0.460 0.000 0.869 83 L CB 0.680 42.283 42.059 -0.760 0.000 1.130 83 L HN 0.416 nan 8.230 nan 0.000 0.474 84 K N 2.997 123.383 120.400 -0.022 0.000 2.375 84 K HA 0.329 4.589 4.320 -0.099 0.000 0.249 84 K C 0.248 176.879 176.600 0.051 0.000 0.942 84 K CA -0.880 55.432 56.287 0.041 0.000 0.806 84 K CB 1.944 34.449 32.500 0.010 0.000 1.227 84 K HN 0.734 nan 8.250 nan 0.000 0.430 85 L N 2.002 123.222 121.223 -0.005 0.000 2.051 85 L HA -0.285 3.996 4.340 -0.099 0.000 0.214 85 L C 1.547 178.191 176.870 -0.376 0.000 1.076 85 L CA 2.364 57.035 54.840 -0.280 0.000 0.758 85 L CB -0.410 41.539 42.059 -0.184 0.000 0.890 85 L HN 0.777 nan 8.230 nan 0.000 0.433 86 S N -0.941 114.650 115.700 -0.181 0.000 2.387 86 S HA -0.239 4.172 4.470 -0.099 0.000 0.230 86 S C 1.568 176.103 174.600 -0.108 0.000 1.035 86 S CA 1.466 59.576 58.200 -0.150 0.000 1.014 86 S CB -0.824 62.327 63.200 -0.081 0.000 0.836 86 S HN 0.540 nan 8.310 nan 0.000 0.466 87 D N 0.680 121.052 120.400 -0.046 0.000 2.144 87 D HA -0.078 4.502 4.640 -0.099 0.000 0.199 87 D C 1.724 178.106 176.300 0.135 0.000 0.984 87 D CA 1.395 55.418 54.000 0.038 0.000 0.834 87 D CB -0.080 40.750 40.800 0.051 0.000 0.955 87 D HN 0.808 nan 8.370 nan 0.000 0.465 88 W N -1.729 119.587 121.300 0.026 0.000 2.835 88 W HA 0.311 4.913 4.660 -0.097 0.000 0.278 88 W C -0.405 176.235 176.519 0.202 0.000 1.075 88 W CA -0.465 56.932 57.345 0.088 0.000 1.439 88 W CB -0.068 29.430 29.460 0.065 0.000 0.927 88 W HN -0.229 nan 8.180 nan 0.000 0.604 89 F N 3.694 123.217 119.950 -0.712 0.000 2.467 89 F HA 0.497 4.965 4.527 -0.098 0.000 0.336 89 F C -1.074 174.454 175.800 -0.455 0.000 1.123 89 F CA -1.871 55.680 58.000 -0.749 0.000 0.964 89 F CB 1.413 39.529 39.000 -1.474 0.000 1.136 89 F HN -0.174 nan 8.300 nan 0.000 0.447 90 N N 7.685 125.869 118.700 -0.860 0.000 2.623 90 N HA 0.418 5.099 4.740 -0.099 0.000 0.256 90 N C -2.163 172.717 175.510 -1.050 0.000 1.045 90 N CA -1.980 50.577 53.050 -0.822 0.000 0.863 90 N CB 1.744 39.992 38.487 -0.399 0.000 1.182 90 N HN 0.147 nan 8.380 nan 0.000 0.523 91 P HA -0.184 nan 4.420 nan 0.000 0.216 91 P C 0.593 177.555 177.300 -0.563 0.000 1.154 91 P CA 1.499 64.022 63.100 -0.961 0.000 0.865 91 P CB -0.084 31.071 31.700 -0.909 0.000 0.789 92 F N -0.434 119.360 119.950 -0.261 0.000 2.722 92 F HA 0.003 4.471 4.527 -0.098 0.000 0.298 92 F C 1.952 177.659 175.800 -0.156 0.000 1.175 92 F CA 0.226 58.121 58.000 -0.175 0.000 1.462 92 F CB -0.633 38.283 39.000 -0.140 0.000 1.111 92 F HN -0.136 nan 8.300 nan 0.000 0.592 93 K N 0.444 120.792 120.400 -0.086 0.000 2.426 93 K HA 0.131 4.392 4.320 -0.099 0.000 0.193 93 K C 0.404 176.958 176.600 -0.076 0.000 1.028 93 K CA 0.401 56.645 56.287 -0.073 0.000 1.047 93 K CB 0.272 32.712 32.500 -0.100 0.000 0.821 93 K HN 0.143 nan 8.250 nan 0.000 0.513 94 R N 0.775 121.210 120.500 -0.108 0.000 2.721 94 R HA 0.167 4.448 4.340 -0.099 0.000 0.272 94 R C -2.362 173.846 176.300 -0.153 0.000 1.721 94 R CA -1.205 54.810 56.100 -0.142 0.000 1.325 94 R CB 1.390 31.582 30.300 -0.180 0.000 1.271 94 R HN -0.095 nan 8.270 nan 0.000 0.556 95 P HA 0.044 nan 4.420 nan 0.000 0.234 95 P C 0.423 177.677 177.300 -0.076 0.000 1.175 95 P CA 0.533 63.609 63.100 -0.041 0.000 0.801 95 P CB 0.640 32.345 31.700 0.008 0.000 0.891 96 E N 0.551 120.683 120.200 -0.113 0.000 2.033 96 E HA -0.124 4.166 4.350 -0.099 0.000 0.199 96 E C 1.082 177.600 176.600 -0.136 0.000 1.011 96 E CA 1.097 57.432 56.400 -0.109 0.000 0.815 96 E CB -1.628 28.000 29.700 -0.119 0.000 0.755 96 E HN 0.186 nan 8.360 nan 0.000 0.451 97 V N -0.670 119.061 119.914 -0.305 0.000 2.863 97 V HA 0.270 4.331 4.120 -0.099 0.000 0.307 97 V C 0.600 176.585 176.094 -0.182 0.000 1.061 97 V CA -1.332 60.745 62.300 -0.373 0.000 1.024 97 V CB 1.577 32.709 31.823 -1.152 0.000 1.049 97 V HN -0.030 nan 8.190 nan 0.000 0.471 98 V N 3.340 123.313 119.914 0.098 0.000 2.540 98 V HA 0.192 4.253 4.120 -0.099 0.000 0.297 98 V C 1.448 177.742 176.094 0.334 0.000 1.024 98 V CA 1.245 63.696 62.300 0.252 0.000 1.105 98 V CB 0.551 32.637 31.823 0.438 0.000 0.938 98 V HN 1.259 nan 8.190 nan 0.000 0.482 99 T N 1.282 115.980 114.554 0.240 0.000 2.969 99 T HA 0.399 4.690 4.350 -0.099 0.000 0.258 99 T C 0.294 175.170 174.700 0.293 0.000 0.962 99 T CA -0.201 62.113 62.100 0.357 0.000 0.903 99 T CB 0.515 69.506 68.868 0.205 0.000 1.177 99 T HN 0.319 nan 8.240 nan 0.000 0.511 100 M N 2.299 121.985 119.600 0.143 0.000 2.593 100 M HA 0.539 4.960 4.480 -0.099 0.000 0.290 100 M C -1.038 175.236 176.300 -0.043 0.000 1.244 100 M CA -0.350 54.965 55.300 0.025 0.000 0.857 100 M CB 2.462 35.072 32.600 0.018 0.000 1.738 100 M HN 0.347 nan 8.290 nan 0.000 0.461 101 T N -2.373 112.031 114.554 -0.250 0.000 2.916 101 T HA 0.452 4.742 4.350 -0.099 0.000 0.292 101 T C 0.722 175.221 174.700 -0.334 0.000 1.055 101 T CA -0.865 60.988 62.100 -0.412 0.000 1.009 101 T CB 1.724 69.826 68.868 -1.276 0.000 1.118 101 T HN 0.828 nan 8.240 nan 0.000 0.497 102 K N 0.012 120.367 120.400 -0.075 0.000 2.442 102 K HA -0.098 4.162 4.320 -0.099 0.000 0.199 102 K C 0.863 177.600 176.600 0.228 0.000 1.044 102 K CA 1.287 57.651 56.287 0.128 0.000 0.941 102 K CB -0.472 32.160 32.500 0.221 0.000 0.759 102 K HN 0.882 nan 8.250 nan 0.000 0.472 103 W N 0.343 121.716 121.300 0.121 0.000 3.005 103 W HA 0.426 5.026 4.660 -0.100 0.000 0.374 103 W C -0.511 176.060 176.519 0.086 0.000 1.076 103 W CA -0.818 56.584 57.345 0.095 0.000 1.794 103 W CB 0.749 30.265 29.460 0.093 0.000 1.113 103 W HN -0.152 nan 8.180 nan 0.000 0.584 104 K N -0.401 119.877 120.400 -0.204 0.000 3.395 104 K HA -0.148 4.113 4.320 -0.099 0.000 0.293 104 K C -0.036 176.467 176.600 -0.162 0.000 1.344 104 K CA 1.138 57.356 56.287 -0.115 0.000 0.864 104 K CB -2.220 30.294 32.500 0.025 0.000 1.483 104 K HN 0.417 nan 8.250 nan 0.000 0.497 105 A N 2.038 124.609 122.820 -0.415 0.000 2.289 105 A HA 0.556 4.817 4.320 -0.099 0.000 0.298 105 A C -2.084 175.354 177.584 -0.243 0.000 1.208 105 A CA -1.293 50.592 52.037 -0.255 0.000 0.845 105 A CB 0.380 19.268 19.000 -0.186 0.000 1.125 105 A HN -0.068 nan 8.150 nan 0.000 0.517 106 P HA 0.141 nan 4.420 nan 0.000 0.267 106 P C -0.524 176.599 177.300 -0.296 0.000 1.205 106 P CA 0.211 63.089 63.100 -0.370 0.000 0.765 106 P CB 0.784 32.069 31.700 -0.692 0.000 0.828 107 V N 5.220 125.050 119.914 -0.141 0.000 2.364 107 V HA 0.118 4.179 4.120 -0.099 0.000 0.272 107 V C 0.608 176.718 176.094 0.027 0.000 1.036 107 V CA -0.622 61.638 62.300 -0.066 0.000 0.880 107 V CB 1.566 33.467 31.823 0.130 0.000 0.991 107 V HN 0.262 nan 8.190 nan 0.000 0.460 108 V N 5.339 125.141 119.914 -0.187 0.000 2.385 108 V HA 0.357 4.418 4.120 -0.099 0.000 0.269 108 V C -0.510 175.621 176.094 0.061 0.000 1.043 108 V CA -0.423 61.856 62.300 -0.035 0.000 0.906 108 V CB 0.594 32.299 31.823 -0.196 0.000 0.995 108 V HN 0.860 nan 8.190 nan 0.000 0.467 109 W N 2.028 123.542 121.300 0.356 0.000 2.706 109 W HA 0.581 5.182 4.660 -0.097 0.000 0.346 109 W C 0.288 177.042 176.519 0.391 0.000 1.071 109 W CA -0.934 56.589 57.345 0.296 0.000 1.206 109 W CB 0.981 30.544 29.460 0.171 0.000 1.413 109 W HN 0.481 nan 8.180 nan 0.000 0.542 110 E N 0.702 121.204 120.200 0.505 0.000 2.502 110 E HA 0.299 4.590 4.350 -0.099 0.000 0.261 110 E C 1.219 177.936 176.600 0.196 0.000 0.974 110 E CA 2.066 58.688 56.400 0.370 0.000 0.936 110 E CB 0.367 30.161 29.700 0.157 0.000 0.926 110 E HN 0.688 nan 8.360 nan 0.000 0.459 111 G N 2.861 111.638 108.800 -0.038 0.000 2.253 111 G HA2 -0.353 3.548 3.960 -0.099 0.000 0.251 111 G HA3 -0.353 3.548 3.960 -0.099 0.000 0.251 111 G C 0.977 175.829 174.900 -0.079 0.000 0.998 111 G CA 1.098 46.142 45.100 -0.093 0.000 0.621 111 G HN 0.945 nan 8.290 nan 0.000 0.524 112 T N -1.837 112.764 114.554 0.078 0.000 3.060 112 T HA 0.516 4.806 4.350 -0.099 0.000 0.249 112 T C 0.637 175.473 174.700 0.226 0.000 1.079 112 T CA 0.966 63.125 62.100 0.097 0.000 1.013 112 T CB -0.043 69.011 68.868 0.310 0.000 0.975 112 T HN 1.431 nan 8.240 nan 0.000 0.518 113 Y N -0.513 119.954 120.300 0.280 0.000 2.499 113 Y HA 0.763 5.254 4.550 -0.098 0.000 0.347 113 Y C -0.842 175.219 175.900 0.268 0.000 0.987 113 Y CA -2.185 56.153 58.100 0.397 0.000 1.044 113 Y CB 0.948 39.706 38.460 0.497 0.000 1.245 113 Y HN -0.185 nan 8.280 nan 0.000 0.461 114 N N 3.414 122.359 118.700 0.407 0.000 2.527 114 N HA 0.214 4.895 4.740 -0.099 0.000 0.236 114 N C 0.602 176.333 175.510 0.368 0.000 0.999 114 N CA -0.233 52.976 53.050 0.266 0.000 0.935 114 N CB 0.955 39.566 38.487 0.207 0.000 1.132 114 N HN 0.990 nan 8.380 nan 0.000 0.511 115 R N 3.137 123.862 120.500 0.375 0.000 2.057 115 R HA -0.037 4.244 4.340 -0.099 0.000 0.229 115 R C 1.773 178.201 176.300 0.213 0.000 1.136 115 R CA 1.544 57.841 56.100 0.328 0.000 0.952 115 R CB -0.172 30.333 30.300 0.341 0.000 0.848 115 R HN 0.600 nan 8.270 nan 0.000 0.430 116 A N 0.529 123.450 122.820 0.168 0.000 1.894 116 A HA -0.253 4.007 4.320 -0.099 0.000 0.220 116 A C 2.263 179.928 177.584 0.134 0.000 1.237 116 A CA 2.353 54.466 52.037 0.127 0.000 0.660 116 A CB -1.147 17.909 19.000 0.093 0.000 0.835 116 A HN 0.255 nan 8.150 nan 0.000 0.461 117 V N -0.286 119.713 119.914 0.142 0.000 2.252 117 V HA -0.304 3.757 4.120 -0.099 0.000 0.249 117 V C 2.612 178.796 176.094 0.150 0.000 1.056 117 V CA 2.294 64.675 62.300 0.136 0.000 1.022 117 V CB -0.807 31.102 31.823 0.143 0.000 0.641 117 V HN 0.575 nan 8.190 nan 0.000 0.445 118 L N -0.603 120.716 121.223 0.160 0.000 2.056 118 L HA -0.140 4.140 4.340 -0.099 0.000 0.207 118 L C 2.409 179.420 176.870 0.235 0.000 1.078 118 L CA 1.453 56.381 54.840 0.146 0.000 0.749 118 L CB -0.775 41.333 42.059 0.081 0.000 0.901 118 L HN 0.307 nan 8.230 nan 0.000 0.433 119 D N 0.176 120.716 120.400 0.235 0.000 2.106 119 D HA -0.246 4.335 4.640 -0.099 0.000 0.191 119 D C 1.887 178.349 176.300 0.269 0.000 0.997 119 D CA 1.703 55.894 54.000 0.319 0.000 0.834 119 D CB -0.209 40.727 40.800 0.226 0.000 0.956 119 D HN 0.254 nan 8.370 nan 0.000 0.448 120 N N -0.390 118.413 118.700 0.172 0.000 2.043 120 N HA -0.245 4.435 4.740 -0.099 0.000 0.193 120 N C 1.917 177.504 175.510 0.128 0.000 1.037 120 N CA 1.394 54.521 53.050 0.127 0.000 0.851 120 N CB -0.590 37.959 38.487 0.103 0.000 1.027 120 N HN 0.211 nan 8.380 nan 0.000 0.422 121 Y N -0.276 120.016 120.300 -0.014 0.000 2.165 121 Y HA -0.246 4.245 4.550 -0.099 0.000 0.286 121 Y C 1.746 177.565 175.900 -0.135 0.000 1.155 121 Y CA 1.832 59.857 58.100 -0.125 0.000 1.164 121 Y CB -0.700 37.597 38.460 -0.272 0.000 0.978 121 Y HN 0.275 nan 8.280 nan 0.000 0.513 122 Y N -0.829 119.430 120.300 -0.068 0.000 2.243 122 Y HA -0.037 4.454 4.550 -0.097 0.000 0.293 122 Y C 2.653 178.527 175.900 -0.042 0.000 1.124 122 Y CA 0.649 58.636 58.100 -0.187 0.000 1.159 122 Y CB -0.523 37.802 38.460 -0.225 0.000 1.008 122 Y HN 0.198 nan 8.280 nan 0.000 0.527 123 A N 0.361 123.357 122.820 0.294 0.000 1.978 123 A HA -0.246 4.015 4.320 -0.099 0.000 0.220 123 A C 2.027 179.641 177.584 0.049 0.000 1.170 123 A CA 1.871 54.019 52.037 0.186 0.000 0.636 123 A CB -0.468 18.581 19.000 0.082 0.000 0.810 123 A HN 0.404 nan 8.150 nan 0.000 0.448 124 K N -0.507 119.883 120.400 -0.016 0.000 2.103 124 K HA -0.094 4.167 4.320 -0.099 0.000 0.204 124 K C 1.975 178.533 176.600 -0.070 0.000 1.052 124 K CA 1.350 57.607 56.287 -0.050 0.000 0.945 124 K CB -0.105 32.354 32.500 -0.069 0.000 0.722 124 K HN 0.609 nan 8.250 nan 0.000 0.443 125 Q N 0.779 120.505 119.800 -0.122 0.000 2.482 125 Q HA -0.011 4.269 4.340 -0.099 0.000 0.209 125 Q C -0.504 175.489 176.000 -0.011 0.000 0.961 125 Q CA 0.382 56.132 55.803 -0.089 0.000 0.945 125 Q CB 0.061 28.715 28.738 -0.140 0.000 1.012 125 Q HN 0.157 nan 8.270 nan 0.000 0.515 126 K N 1.268 121.679 120.400 0.018 0.000 3.419 126 K HA -0.183 4.077 4.320 -0.099 0.000 0.272 126 K C 0.003 176.632 176.600 0.049 0.000 0.973 126 K CA 0.273 56.583 56.287 0.039 0.000 0.749 126 K CB -2.083 30.425 32.500 0.013 0.000 1.403 126 K HN 0.451 nan 8.250 nan 0.000 0.456 127 I N -2.720 117.897 120.570 0.079 0.000 2.823 127 I HA 0.309 4.419 4.170 -0.099 0.000 0.290 127 I C 0.199 176.336 176.117 0.033 0.000 1.091 127 I CA -0.081 61.251 61.300 0.053 0.000 1.365 127 I CB 1.320 39.353 38.000 0.056 0.000 1.427 127 I HN -0.012 nan 8.210 nan 0.000 0.583 128 T N 4.280 118.846 114.554 0.019 0.000 2.881 128 T HA 0.534 4.825 4.350 -0.099 0.000 0.290 128 T C -0.575 174.142 174.700 0.030 0.000 1.000 128 T CA -0.472 61.635 62.100 0.011 0.000 0.978 128 T CB 1.750 70.625 68.868 0.012 0.000 0.997 128 T HN 0.452 nan 8.240 nan 0.000 0.443 129 V N 2.527 122.452 119.914 0.018 0.000 2.384 129 V HA 0.755 4.816 4.120 -0.099 0.000 0.287 129 V C 0.733 176.917 176.094 0.151 0.000 1.020 129 V CA -0.743 61.615 62.300 0.098 0.000 0.850 129 V CB 1.628 33.455 31.823 0.008 0.000 0.987 129 V HN 1.031 nan 8.190 nan 0.000 0.436 130 G N 3.588 112.527 108.800 0.232 0.000 2.389 130 G HA2 0.625 4.526 3.960 -0.099 0.000 0.317 130 G HA3 0.625 4.526 3.960 -0.099 0.000 0.317 130 G C -1.390 173.718 174.900 0.346 0.000 1.137 130 G CA -0.457 44.799 45.100 0.261 0.000 0.870 130 G HN 0.516 nan 8.290 nan 0.000 0.496 131 L N 2.106 123.473 121.223 0.240 0.000 2.372 131 L HA 0.541 4.821 4.340 -0.099 0.000 0.273 131 L C 0.569 177.642 176.870 0.339 0.000 0.989 131 L CA -0.665 54.316 54.840 0.235 0.000 0.841 131 L CB 1.422 43.484 42.059 0.005 0.000 1.225 131 L HN 0.682 nan 8.230 nan 0.000 0.414 132 T N 1.737 116.463 114.554 0.287 0.000 2.909 132 T HA 0.723 5.014 4.350 -0.099 0.000 0.286 132 T C -0.485 174.290 174.700 0.125 0.000 1.002 132 T CA -0.704 61.530 62.100 0.224 0.000 1.074 132 T CB 1.686 70.625 68.868 0.120 0.000 0.984 132 T HN 0.606 nan 8.240 nan 0.000 0.495 133 V N 3.615 123.564 119.914 0.058 0.000 2.697 133 V HA 0.548 4.609 4.120 -0.099 0.000 0.300 133 V C -1.898 174.148 176.094 -0.080 0.000 1.115 133 V CA -1.034 61.233 62.300 -0.056 0.000 0.912 133 V CB 1.211 32.876 31.823 -0.264 0.000 1.024 133 V HN 0.895 nan 8.190 nan 0.000 0.431 134 F N 4.967 124.794 119.950 -0.206 0.000 2.394 134 F HA 0.866 5.340 4.527 -0.088 0.000 0.340 134 F C 0.669 176.362 175.800 -0.179 0.000 1.105 134 F CA 0.021 57.922 58.000 -0.166 0.000 1.124 134 F CB 1.983 40.879 39.000 -0.174 0.000 1.145 134 F HN 0.719 nan 8.300 nan 0.000 0.505 135 A N 2.755 125.589 122.820 0.022 0.000 2.408 135 A HA 0.772 5.033 4.320 -0.099 0.000 0.295 135 A C -1.749 175.861 177.584 0.044 0.000 1.040 135 A CA -0.635 51.421 52.037 0.030 0.000 0.707 135 A CB 1.418 20.443 19.000 0.042 0.000 1.235 135 A HN 0.540 nan 8.150 nan 0.000 0.418 136 V N 2.646 122.590 119.914 0.051 0.000 2.623 136 V HA 0.716 4.776 4.120 -0.099 0.000 0.304 136 V C 0.925 177.093 176.094 0.122 0.000 1.054 136 V CA 0.960 63.289 62.300 0.049 0.000 0.882 136 V CB 1.208 33.028 31.823 -0.004 0.000 1.002 136 V HN 2.443 nan 8.190 nan 0.000 0.424 137 G N 6.112 114.971 108.800 0.098 0.000 2.556 137 G HA2 -0.260 3.641 3.960 -0.099 0.000 0.283 137 G HA3 -0.260 3.641 3.960 -0.099 0.000 0.283 137 G C 0.930 175.901 174.900 0.119 0.000 1.177 137 G CA 0.530 45.693 45.100 0.104 0.000 0.978 137 G HN 0.633 nan 8.290 nan 0.000 0.554 138 R N -0.537 120.038 120.500 0.124 0.000 2.139 138 R HA -0.104 4.176 4.340 -0.099 0.000 0.243 138 R C 2.353 178.660 176.300 0.012 0.000 1.145 138 R CA 2.321 58.444 56.100 0.037 0.000 0.976 138 R CB -0.920 29.371 30.300 -0.015 0.000 0.866 138 R HN 0.663 nan 8.270 nan 0.000 0.449 139 Y N 1.136 121.458 120.300 0.037 0.000 2.241 139 Y HA -0.172 4.315 4.550 -0.104 0.000 0.286 139 Y C 2.380 178.322 175.900 0.071 0.000 1.166 139 Y CA 1.103 59.279 58.100 0.128 0.000 1.203 139 Y CB -0.521 38.049 38.460 0.185 0.000 0.977 139 Y HN -0.017 nan 8.280 nan 0.000 0.529 140 I N 0.164 120.833 120.570 0.166 0.000 2.127 140 I HA -0.285 3.826 4.170 -0.099 0.000 0.241 140 I C 2.294 178.431 176.117 0.033 0.000 1.075 140 I CA 1.884 63.236 61.300 0.086 0.000 1.334 140 I CB -0.439 37.589 38.000 0.047 0.000 1.040 140 I HN 0.263 nan 8.210 nan 0.000 0.405 141 E N 0.575 120.765 120.200 -0.017 0.000 2.371 141 E HA -0.150 4.141 4.350 -0.099 0.000 0.194 141 E C 1.995 178.515 176.600 -0.134 0.000 1.012 141 E CA 1.441 57.809 56.400 -0.054 0.000 0.860 141 E CB -1.143 28.526 29.700 -0.051 0.000 0.811 141 E HN 0.735 nan 8.360 nan 0.000 0.502 142 H N -0.416 118.492 119.070 -0.270 0.000 2.470 142 H HA 0.092 4.588 4.556 -0.099 0.000 0.289 142 H C 0.848 175.817 175.328 -0.598 0.000 1.033 142 H CA 1.623 57.297 56.048 -0.623 0.000 1.331 142 H CB -0.170 nan 29.762 nan 0.000 1.414 142 H HN 0.214 nan 8.280 nan 0.000 0.545 143 Y N -2.650 117.666 120.300 0.026 0.000 2.856 143 Y HA 0.197 4.686 4.550 -0.101 0.000 0.252 143 Y C 2.034 177.990 175.900 0.093 0.000 1.145 143 Y CA -0.079 58.055 58.100 0.058 0.000 1.204 143 Y CB -0.614 37.879 38.460 0.056 0.000 1.403 143 Y HN 0.276 nan 8.280 nan 0.000 0.462 144 L N 1.591 122.951 121.223 0.229 0.000 1.978 144 L HA -0.269 4.012 4.340 -0.099 0.000 0.218 144 L C 2.289 179.265 176.870 0.178 0.000 1.075 144 L CA 2.629 57.574 54.840 0.174 0.000 0.767 144 L CB -0.721 41.393 42.059 0.092 0.000 0.890 144 L HN 0.399 nan 8.230 nan 0.000 0.434 145 E N -0.771 119.498 120.200 0.115 0.000 2.086 145 E HA -0.324 3.966 4.350 -0.099 0.000 0.200 145 E C 2.179 178.846 176.600 0.112 0.000 1.012 145 E CA 2.014 58.467 56.400 0.088 0.000 0.812 145 E CB -0.255 29.479 29.700 0.057 0.000 0.743 145 E HN 0.648 nan 8.360 nan 0.000 0.453 146 E N -1.218 119.075 120.200 0.156 0.000 2.208 146 E HA -0.133 4.158 4.350 -0.099 0.000 0.193 146 E C 1.621 178.336 176.600 0.192 0.000 0.988 146 E CA 0.512 57.009 56.400 0.163 0.000 0.828 146 E CB -0.097 29.715 29.700 0.186 0.000 0.763 146 E HN 0.323 nan 8.360 nan 0.000 0.478 147 F N 0.912 120.901 119.950 0.065 0.000 2.060 147 F HA -0.112 4.351 4.527 -0.107 0.000 0.295 147 F C 1.775 177.577 175.800 0.005 0.000 1.120 147 F CA 1.322 59.346 58.000 0.039 0.000 1.205 147 F CB -0.233 38.764 39.000 -0.005 0.000 0.986 147 F HN -0.048 nan 8.300 nan 0.000 0.470 148 L N -0.532 120.672 121.223 -0.031 0.000 2.131 148 L HA -0.213 4.068 4.340 -0.099 0.000 0.210 148 L C 2.281 178.974 176.870 -0.294 0.000 1.092 148 L CA 1.618 56.262 54.840 -0.327 0.000 0.759 148 L CB -1.105 40.867 42.059 -0.145 0.000 0.903 148 L HN 0.200 nan 8.230 nan 0.000 0.435 149 T N -0.726 113.765 114.554 -0.105 0.000 2.732 149 T HA -0.142 4.149 4.350 -0.099 0.000 0.261 149 T C 2.157 176.817 174.700 -0.067 0.000 1.040 149 T CA 1.600 63.663 62.100 -0.062 0.000 1.145 149 T CB -0.158 68.715 68.868 0.008 0.000 0.866 149 T HN 0.537 nan 8.240 nan 0.000 0.427 150 S N 2.323 118.031 115.700 0.014 0.000 2.370 150 S HA -0.076 4.334 4.470 -0.099 0.000 0.226 150 S C 2.439 177.025 174.600 -0.023 0.000 1.033 150 S CA 1.083 59.376 58.200 0.154 0.000 1.011 150 S CB -0.806 62.599 63.200 0.341 0.000 0.852 150 S HN 0.502 nan 8.310 nan 0.000 0.457 151 A N 2.885 125.549 122.820 -0.259 0.000 1.877 151 A HA -0.151 4.110 4.320 -0.099 0.000 0.216 151 A C 2.100 179.511 177.584 -0.288 0.000 1.186 151 A CA 1.895 53.515 52.037 -0.695 0.000 0.620 151 A CB -1.460 17.064 19.000 -0.794 0.000 0.822 151 A HN 0.634 nan 8.150 nan 0.000 0.443 152 N N -0.537 118.043 118.700 -0.199 0.000 2.247 152 N HA -0.226 4.455 4.740 -0.099 0.000 0.189 152 N C 1.577 177.014 175.510 -0.122 0.000 1.009 152 N CA 2.077 55.104 53.050 -0.038 0.000 0.872 152 N CB -0.189 38.255 38.487 -0.072 0.000 0.980 152 N HN 0.616 nan 8.380 nan 0.000 0.436 153 K N -1.991 118.252 120.400 -0.261 0.000 2.276 153 K HA 0.041 4.302 4.320 -0.099 0.000 0.198 153 K C 0.867 177.144 176.600 -0.539 0.000 1.052 153 K CA 0.620 56.642 56.287 -0.441 0.000 0.984 153 K CB 0.202 32.320 32.500 -0.636 0.000 0.836 153 K HN 0.314 nan 8.250 nan 0.000 0.490 154 H N -1.801 117.201 119.070 -0.114 0.000 3.255 154 H HA 0.090 4.587 4.556 -0.098 0.000 0.256 154 H C -0.731 174.517 175.328 -0.133 0.000 1.049 154 H CA -0.321 55.678 56.048 -0.082 0.000 1.202 154 H CB 0.314 30.083 29.762 0.013 0.000 1.497 154 H HN 0.026 nan 8.280 nan 0.000 0.503 155 F N 3.705 123.406 119.950 -0.414 0.000 2.424 155 F HA 0.233 4.702 4.527 -0.097 0.000 0.356 155 F C 0.702 176.413 175.800 -0.148 0.000 1.110 155 F CA -0.842 56.904 58.000 -0.423 0.000 1.161 155 F CB 0.443 39.006 39.000 -0.729 0.000 1.115 155 F HN -0.028 nan 8.300 nan 0.000 0.507 156 M N 5.635 124.877 119.600 -0.597 0.000 2.259 156 M HA -0.185 4.236 4.480 -0.099 0.000 0.188 156 M C -0.586 175.650 176.300 -0.107 0.000 0.665 156 M CA 0.348 55.393 55.300 -0.425 0.000 0.464 156 M CB -2.820 29.357 32.600 -0.706 0.000 1.063 156 M HN 0.179 nan 8.290 nan 0.000 0.912 157 V N 0.393 120.280 119.914 -0.045 0.000 2.763 157 V HA 0.391 4.452 4.120 -0.099 0.000 0.306 157 V C 1.750 177.807 176.094 -0.062 0.000 1.059 157 V CA 1.340 63.615 62.300 -0.042 0.000 1.138 157 V CB 1.112 32.920 31.823 -0.026 0.000 0.940 157 V HN 1.050 nan 8.190 nan 0.000 0.489 158 G N 3.054 111.765 108.800 -0.148 0.000 2.160 158 G HA2 -0.203 3.698 3.960 -0.099 0.000 0.251 158 G HA3 -0.203 3.698 3.960 -0.099 0.000 0.251 158 G C -0.001 174.517 174.900 -0.636 0.000 1.008 158 G CA 0.237 45.150 45.100 -0.310 0.000 0.724 158 G HN 0.872 nan 8.290 nan 0.000 0.514 159 H N -0.584 118.422 119.070 -0.106 0.000 2.865 159 H HA 0.306 4.802 4.556 -0.100 0.000 0.362 159 H C -2.586 172.663 175.328 -0.132 0.000 1.114 159 H CA -1.572 54.410 56.048 -0.110 0.000 1.208 159 H CB 2.245 31.926 29.762 -0.134 0.000 1.727 159 H HN 0.064 nan 8.280 nan 0.000 0.534 160 P HA -0.032 nan 4.420 nan 0.000 0.263 160 P C -0.341 176.899 177.300 -0.100 0.000 1.175 160 P CA 0.189 63.251 63.100 -0.064 0.000 0.761 160 P CB 0.870 32.547 31.700 -0.039 0.000 0.794 161 V N 5.088 124.881 119.914 -0.202 0.000 2.777 161 V HA 0.355 4.416 4.120 -0.099 0.000 0.306 161 V C 0.125 175.913 176.094 -0.509 0.000 1.112 161 V CA -0.492 61.631 62.300 -0.296 0.000 0.917 161 V CB 2.123 33.746 31.823 -0.334 0.000 1.018 161 V HN 0.337 nan 8.190 nan 0.000 0.426 162 I N 4.676 124.961 120.570 -0.475 0.000 2.378 162 I HA 0.477 4.588 4.170 -0.099 0.000 0.291 162 I C -0.798 174.867 176.117 -0.752 0.000 0.992 162 I CA -0.219 60.721 61.300 -0.599 0.000 1.154 162 I CB 1.423 39.120 38.000 -0.506 0.000 1.315 162 I HN 0.424 nan 8.210 nan 0.000 0.448 163 F N 5.705 125.500 119.950 -0.259 0.000 2.411 163 F HA 0.332 4.798 4.527 -0.103 0.000 0.355 163 F C -0.344 175.347 175.800 -0.182 0.000 1.117 163 F CA -0.558 57.361 58.000 -0.134 0.000 1.139 163 F CB 0.429 39.485 39.000 0.093 0.000 1.120 163 F HN 0.311 nan 8.300 nan 0.000 0.493 164 Y N 4.423 124.911 120.300 0.314 0.000 2.518 164 Y HA 0.318 4.808 4.550 -0.101 0.000 0.344 164 Y C -0.056 175.914 175.900 0.117 0.000 0.982 164 Y CA -1.041 57.204 58.100 0.242 0.000 1.234 164 Y CB 0.169 38.720 38.460 0.151 0.000 1.114 164 Y HN 0.263 nan 8.280 nan 0.000 0.515 165 I N 4.965 125.663 120.570 0.214 0.000 2.312 165 I HA 0.193 4.304 4.170 -0.099 0.000 0.291 165 I C -0.256 175.828 176.117 -0.054 0.000 1.031 165 I CA -1.115 60.208 61.300 0.038 0.000 1.293 165 I CB 0.525 38.512 38.000 -0.021 0.000 1.403 165 I HN 0.573 nan 8.210 nan 0.000 0.484 166 M N 7.847 127.272 119.600 -0.293 0.000 2.101 166 M HA 0.447 4.868 4.480 -0.099 0.000 0.340 166 M C -0.213 175.937 176.300 -0.250 0.000 1.057 166 M CA -0.503 54.541 55.300 -0.427 0.000 0.984 166 M CB 1.405 33.270 32.600 -1.225 0.000 1.560 166 M HN 0.425 nan 8.290 nan 0.000 0.435 167 V N 0.243 120.088 119.914 -0.115 0.000 3.040 167 V HA 0.703 4.764 4.120 -0.099 0.000 0.312 167 V C 0.053 176.138 176.094 -0.016 0.000 1.115 167 V CA -0.850 61.420 62.300 -0.050 0.000 0.998 167 V CB 1.942 33.738 31.823 -0.044 0.000 1.042 167 V HN 0.829 nan 8.190 nan 0.000 0.433 168 D N 0.259 120.662 120.400 0.005 0.000 2.234 168 D HA 0.036 4.616 4.640 -0.099 0.000 0.205 168 D C 0.276 176.580 176.300 0.006 0.000 0.962 168 D CA 1.067 55.075 54.000 0.014 0.000 0.855 168 D CB 0.080 40.893 40.800 0.022 0.000 0.951 168 D HN 0.749 nan 8.370 nan 0.000 0.500 169 D N -0.408 119.991 120.400 -0.002 0.000 2.389 169 D HA 0.131 4.712 4.640 -0.099 0.000 0.256 169 D C 1.164 177.448 176.300 -0.027 0.000 1.239 169 D CA -0.486 53.508 54.000 -0.010 0.000 0.925 169 D CB 1.768 42.567 40.800 -0.002 0.000 1.145 169 D HN -0.087 nan 8.370 nan 0.000 0.542 170 V N 1.041 120.932 119.914 -0.038 0.000 3.078 170 V HA -0.110 3.951 4.120 -0.099 0.000 0.265 170 V C 1.598 177.654 176.094 -0.062 0.000 1.122 170 V CA 1.629 63.890 62.300 -0.064 0.000 1.141 170 V CB -0.537 31.241 31.823 -0.076 0.000 0.735 170 V HN 0.413 nan 8.190 nan 0.000 0.498 171 S N 2.456 118.131 115.700 -0.042 0.000 2.368 171 S HA -0.112 4.299 4.470 -0.099 0.000 0.224 171 S C 1.752 176.330 174.600 -0.037 0.000 1.029 171 S CA 1.496 59.674 58.200 -0.037 0.000 0.988 171 S CB -0.449 62.736 63.200 -0.025 0.000 0.838 171 S HN 0.875 nan 8.310 nan 0.000 0.462 172 R N 0.783 121.264 120.500 -0.032 0.000 2.568 172 R HA 0.397 4.678 4.340 -0.099 0.000 0.288 172 R C 0.033 176.311 176.300 -0.036 0.000 1.077 172 R CA -0.333 55.750 56.100 -0.028 0.000 1.102 172 R CB -0.681 29.609 30.300 -0.017 0.000 1.278 172 R HN 0.330 nan 8.270 nan 0.000 0.560 173 M N 3.790 123.354 119.600 -0.059 0.000 2.356 173 M HA 0.123 4.544 4.480 -0.099 0.000 0.348 173 M C -1.641 174.616 176.300 -0.072 0.000 1.595 173 M CA -1.852 53.397 55.300 -0.085 0.000 1.095 173 M CB 0.893 33.407 32.600 -0.143 0.000 1.963 173 M HN -0.113 nan 8.290 nan 0.000 0.459 174 P HA -0.153 nan 4.420 nan 0.000 0.218 174 P C 0.219 177.506 177.300 -0.021 0.000 1.148 174 P CA 0.516 63.604 63.100 -0.021 0.000 0.822 174 P CB -0.110 31.593 31.700 0.005 0.000 0.784 175 L N -0.705 120.484 121.223 -0.057 0.000 3.632 175 L HA -0.115 4.165 4.340 -0.099 0.000 0.510 175 L C 0.435 177.356 176.870 0.086 0.000 1.299 175 L CA 0.249 55.057 54.840 -0.053 0.000 0.829 175 L CB -1.517 40.493 42.059 -0.081 0.000 1.559 175 L HN -0.010 nan 8.230 nan 0.000 0.857 176 I N -1.142 119.518 120.570 0.150 0.000 3.433 176 I HA 0.225 4.335 4.170 -0.099 0.000 0.265 176 I C 0.756 176.973 176.117 0.166 0.000 1.186 176 I CA -0.287 61.093 61.300 0.133 0.000 1.008 176 I CB 0.216 38.273 38.000 0.096 0.000 1.552 176 I HN 0.468 nan 8.210 nan 0.000 0.790 177 E N 1.170 121.420 120.200 0.083 0.000 2.146 177 E HA 0.494 4.784 4.350 -0.099 0.000 0.282 177 E C -1.070 175.528 176.600 -0.003 0.000 0.989 177 E CA -0.473 55.954 56.400 0.046 0.000 0.799 177 E CB 0.862 30.576 29.700 0.023 0.000 1.088 177 E HN 0.482 nan 8.360 nan 0.000 0.397 178 L N 3.316 124.502 121.223 -0.062 0.000 2.379 178 L HA 0.553 4.834 4.340 -0.099 0.000 0.269 178 L C 0.920 177.737 176.870 -0.089 0.000 1.084 178 L CA -0.650 54.121 54.840 -0.116 0.000 0.802 178 L CB 1.412 43.300 42.059 -0.284 0.000 1.175 178 L HN 0.642 nan 8.230 nan 0.000 0.448 179 G N 1.201 109.956 108.800 -0.075 0.000 2.642 179 G HA2 0.517 4.417 3.960 -0.099 0.000 0.291 179 G HA3 0.517 4.417 3.960 -0.099 0.000 0.291 179 G C -2.682 172.170 174.900 -0.081 0.000 1.345 179 G CA -1.371 43.688 45.100 -0.069 0.000 1.043 179 G HN 0.340 nan 8.290 nan 0.000 0.528 180 P HA 0.150 nan 4.420 nan 0.000 0.263 180 P C 0.517 177.760 177.300 -0.095 0.000 1.175 180 P CA 0.505 63.557 63.100 -0.080 0.000 0.761 180 P CB 0.334 31.991 31.700 -0.073 0.000 0.794 181 L N -1.139 120.022 121.223 -0.104 0.000 5.044 181 L HA -0.260 4.021 4.340 -0.099 0.000 0.412 181 L C 0.234 177.009 176.870 -0.159 0.000 0.971 181 L CA 0.702 55.472 54.840 -0.117 0.000 1.411 181 L CB -1.127 40.866 42.059 -0.110 0.000 1.884 181 L HN 0.463 nan 8.230 nan 0.000 0.631 182 R N 0.620 121.014 120.500 -0.176 0.000 2.532 182 R HA 0.768 5.049 4.340 -0.099 0.000 0.295 182 R C 0.035 176.151 176.300 -0.306 0.000 0.968 182 R CA 0.302 56.242 56.100 -0.268 0.000 0.916 182 R CB 1.954 32.191 30.300 -0.105 0.000 1.124 182 R HN 0.251 nan 8.270 nan 0.000 0.463 183 S N 1.124 116.590 115.700 -0.389 0.000 2.638 183 S HA 0.825 5.236 4.470 -0.099 0.000 0.274 183 S C -1.115 173.294 174.600 -0.319 0.000 1.157 183 S CA -0.960 57.010 58.200 -0.385 0.000 0.826 183 S CB 1.283 64.364 63.200 -0.199 0.000 1.139 183 S HN 0.355 nan 8.310 nan 0.000 0.474 184 F N -1.212 118.741 119.950 0.005 0.000 2.650 184 F HA 0.861 5.375 4.527 -0.022 0.000 0.320 184 F C -0.560 175.219 175.800 -0.035 0.000 1.091 184 F CA -1.734 56.272 58.000 0.010 0.000 0.962 184 F CB 0.988 40.061 39.000 0.122 0.000 1.363 184 F HN 0.755 nan 8.300 nan 0.000 0.482 185 K N 0.939 121.485 120.400 0.243 0.000 2.397 185 K HA 0.752 5.012 4.320 -0.099 0.000 0.253 185 K C -1.827 174.723 176.600 -0.084 0.000 0.932 185 K CA -0.732 55.578 56.287 0.039 0.000 0.795 185 K CB 2.572 35.224 32.500 0.253 0.000 1.159 185 K HN 0.608 nan 8.250 nan 0.000 0.424 186 V N 4.293 123.977 119.914 -0.383 0.000 2.581 186 V HA 0.569 4.629 4.120 -0.099 0.000 0.303 186 V C -1.031 174.687 176.094 -0.626 0.000 1.041 186 V CA -0.687 61.407 62.300 -0.343 0.000 0.907 186 V CB 1.261 32.903 31.823 -0.302 0.000 0.994 186 V HN 0.583 nan 8.190 nan 0.000 0.442 187 F N 2.246 122.140 119.950 -0.093 0.000 2.547 187 F HA 0.526 5.005 4.527 -0.079 0.000 0.316 187 F C 0.035 175.782 175.800 -0.088 0.000 1.121 187 F CA -0.961 56.997 58.000 -0.070 0.000 0.911 187 F CB 1.951 40.909 39.000 -0.070 0.000 1.179 187 F HN 0.276 nan 8.300 nan 0.000 0.443 188 K N 4.676 125.140 120.400 0.106 0.000 2.383 188 K HA 0.464 4.725 4.320 -0.099 0.000 0.286 188 K C -0.747 175.902 176.600 0.082 0.000 1.051 188 K CA -0.023 56.297 56.287 0.056 0.000 0.974 188 K CB 0.092 32.612 32.500 0.034 0.000 0.968 188 K HN 0.608 nan 8.250 nan 0.000 0.475 189 I N 0.267 120.866 120.570 0.048 0.000 2.607 189 I HA 0.457 4.568 4.170 -0.099 0.000 0.305 189 I C -0.444 175.701 176.117 0.045 0.000 0.995 189 I CA -1.287 60.047 61.300 0.057 0.000 1.148 189 I CB 1.712 39.750 38.000 0.064 0.000 1.323 189 I HN 0.297 nan 8.210 nan 0.000 0.461 190 K N 3.967 124.393 120.400 0.044 0.000 2.382 190 K HA 0.328 4.589 4.320 -0.099 0.000 0.275 190 K C -2.196 174.421 176.600 0.028 0.000 1.009 190 K CA -0.949 55.357 56.287 0.032 0.000 0.970 190 K CB -0.056 32.460 32.500 0.027 0.000 0.934 190 K HN 0.444 nan 8.250 nan 0.000 0.479 191 P HA 0.014 nan 4.420 nan 0.000 0.275 191 P C -1.162 176.138 177.300 -0.000 0.000 1.270 191 P CA -0.493 62.614 63.100 0.013 0.000 0.791 191 P CB 0.364 32.073 31.700 0.015 0.000 1.089 192 E N -0.119 120.070 120.200 -0.019 0.000 2.341 192 E HA 0.045 4.336 4.350 -0.099 0.000 0.256 192 E C 0.112 176.691 176.600 -0.035 0.000 1.125 192 E CA 0.372 56.745 56.400 -0.045 0.000 0.939 192 E CB -0.440 29.212 29.700 -0.080 0.000 0.991 192 E HN 0.201 nan 8.360 nan 0.000 0.458 193 K N 5.100 125.486 120.400 -0.024 0.000 2.291 193 K HA 0.153 4.414 4.320 -0.099 0.000 0.242 193 K C -0.080 176.530 176.600 0.017 0.000 1.098 193 K CA -0.329 55.962 56.287 0.007 0.000 1.036 193 K CB 0.086 32.598 32.500 0.021 0.000 1.655 193 K HN 0.381 nan 8.250 nan 0.000 0.432 194 R N 1.690 122.209 120.500 0.031 0.000 1.889 194 R HA 0.175 4.456 4.340 -0.099 0.000 0.134 194 R C 0.579 177.014 176.300 0.226 0.000 2.065 194 R CA 0.017 56.217 56.100 0.166 0.000 1.705 194 R CB -0.881 29.562 30.300 0.238 0.000 1.387 194 R HN 0.558 nan 8.270 nan 0.000 0.484 195 W N 1.302 122.607 121.300 0.009 0.000 2.511 195 W HA -0.294 4.307 4.660 -0.098 0.000 0.288 195 W C -1.162 175.362 176.519 0.008 0.000 1.631 195 W CA 0.979 58.329 57.345 0.008 0.000 1.706 195 W CB -1.042 28.422 29.460 0.007 0.000 0.920 195 W HN 0.317 nan 8.180 nan 0.000 0.467 196 Q N 1.796 121.161 119.800 -0.724 0.000 2.275 196 Q HA 0.193 4.473 4.340 -0.099 0.000 0.266 196 Q C -0.056 175.552 176.000 -0.655 0.000 1.002 196 Q CA -0.441 54.986 55.803 -0.626 0.000 0.761 196 Q CB 1.800 30.181 28.738 -0.595 0.000 1.255 196 Q HN 0.296 nan 8.270 nan 0.000 0.446 197 D N 2.341 122.532 120.400 -0.348 0.000 2.099 197 D HA 0.150 4.731 4.640 -0.099 0.000 0.278 197 D C 1.464 177.614 176.300 -0.250 0.000 1.140 197 D CA 0.781 54.619 54.000 -0.269 0.000 0.894 197 D CB 0.628 41.337 40.800 -0.152 0.000 0.945 197 D HN 0.565 nan 8.370 nan 0.000 0.338 198 I N -1.826 118.626 120.570 -0.196 0.000 3.557 198 I HA 0.064 4.175 4.170 -0.099 0.000 0.259 198 I C 0.687 176.653 176.117 -0.251 0.000 1.108 198 I CA 0.047 61.223 61.300 -0.207 0.000 1.536 198 I CB -0.467 37.442 38.000 -0.152 0.000 1.727 198 I HN 0.032 nan 8.210 nan 0.000 0.408 199 S N 0.935 116.504 115.700 -0.219 0.000 2.383 199 S HA 0.676 5.087 4.470 -0.099 0.000 0.227 199 S C -0.209 174.275 174.600 -0.193 0.000 1.261 199 S CA -0.459 57.636 58.200 -0.175 0.000 1.262 199 S CB -0.274 62.834 63.200 -0.152 0.000 0.992 199 S HN 0.326 nan 8.310 nan 0.000 0.491 200 M N 1.716 121.211 119.600 -0.176 0.000 2.353 200 M HA 0.453 4.873 4.480 -0.099 0.000 0.218 200 M C 0.609 176.856 176.300 -0.088 0.000 1.044 200 M CA -0.153 55.030 55.300 -0.194 0.000 0.615 200 M CB 1.179 33.658 32.600 -0.202 0.000 1.531 200 M HN 0.389 nan 8.290 nan 0.000 0.378 201 M N 0.684 120.262 119.600 -0.036 0.000 2.264 201 M HA -0.414 4.006 4.480 -0.099 0.000 0.233 201 M C 1.928 178.047 176.300 -0.301 0.000 1.086 201 M CA 2.634 57.862 55.300 -0.119 0.000 0.985 201 M CB -0.219 32.338 32.600 -0.070 0.000 1.400 201 M HN 0.647 nan 8.290 nan 0.000 0.372 202 R N -1.094 119.127 120.500 -0.465 0.000 2.105 202 R HA -0.176 4.105 4.340 -0.099 0.000 0.239 202 R C 1.727 177.735 176.300 -0.486 0.000 1.135 202 R CA 2.029 57.604 56.100 -0.874 0.000 0.967 202 R CB -0.704 28.848 30.300 -1.247 0.000 0.861 202 R HN 0.401 nan 8.270 nan 0.000 0.442 203 M N 1.334 120.736 119.600 -0.330 0.000 2.108 203 M HA -0.108 4.312 4.480 -0.099 0.000 0.261 203 M C 2.254 178.320 176.300 -0.391 0.000 1.066 203 M CA 1.718 56.872 55.300 -0.244 0.000 1.107 203 M CB -0.762 31.771 32.600 -0.111 0.000 1.356 203 M HN 0.275 nan 8.290 nan 0.000 0.406 204 K N -0.294 119.660 120.400 -0.743 0.000 2.097 204 K HA -0.097 4.164 4.320 -0.099 0.000 0.205 204 K C 1.779 178.137 176.600 -0.403 0.000 1.050 204 K CA 1.518 57.251 56.287 -0.924 0.000 0.938 204 K CB 0.139 31.744 32.500 -1.493 0.000 0.718 204 K HN 0.262 nan 8.250 nan 0.000 0.442 205 T N 1.387 115.804 114.554 -0.228 0.000 2.812 205 T HA -0.025 4.265 4.350 -0.099 0.000 0.264 205 T C 1.839 176.599 174.700 0.099 0.000 1.042 205 T CA 1.022 63.136 62.100 0.023 0.000 1.140 205 T CB -0.063 68.940 68.868 0.225 0.000 0.870 205 T HN 0.149 nan 8.240 nan 0.000 0.445 206 I N 1.347 121.940 120.570 0.039 0.000 2.142 206 I HA -0.122 3.989 4.170 -0.099 0.000 0.240 206 I C 2.917 178.978 176.117 -0.093 0.000 1.078 206 I CA 1.432 62.730 61.300 -0.004 0.000 1.343 206 I CB -0.712 37.277 38.000 -0.018 0.000 1.046 206 I HN 0.320 nan 8.210 nan 0.000 0.405 207 G N -0.040 108.683 108.800 -0.129 0.000 2.422 207 G HA2 -0.231 3.670 3.960 -0.099 0.000 0.218 207 G HA3 -0.231 3.670 3.960 -0.099 0.000 0.218 207 G C 1.519 176.320 174.900 -0.164 0.000 1.146 207 G CA 0.561 45.571 45.100 -0.151 0.000 0.769 207 G HN 0.382 nan 8.290 nan 0.000 0.547 208 E N -0.402 119.700 120.200 -0.163 0.000 2.085 208 E HA -0.148 4.143 4.350 -0.099 0.000 0.194 208 E C 2.252 178.688 176.600 -0.274 0.000 0.994 208 E CA 0.937 57.219 56.400 -0.197 0.000 0.801 208 E CB -0.142 29.441 29.700 -0.194 0.000 0.743 208 E HN 0.521 nan 8.360 nan 0.000 0.453 209 H N -0.273 118.616 119.070 -0.300 0.000 2.436 209 H HA -0.004 4.493 4.556 -0.099 0.000 0.294 209 H C 2.241 177.175 175.328 -0.656 0.000 1.048 209 H CA 0.840 56.607 56.048 -0.468 0.000 1.353 209 H CB 0.180 29.614 29.762 -0.545 0.000 1.414 209 H HN 0.201 nan 8.280 nan 0.000 0.536 210 I N 0.239 120.591 120.570 -0.364 0.000 2.142 210 I HA -0.253 3.857 4.170 -0.099 0.000 0.240 210 I C 2.486 178.392 176.117 -0.352 0.000 1.078 210 I CA 0.932 62.006 61.300 -0.376 0.000 1.343 210 I CB -0.278 37.565 38.000 -0.262 0.000 1.046 210 I HN 0.011 nan 8.210 nan 0.000 0.405 211 V N 1.115 120.871 119.914 -0.263 0.000 2.343 211 V HA -0.296 3.765 4.120 -0.099 0.000 0.247 211 V C 2.685 178.679 176.094 -0.168 0.000 1.051 211 V CA 2.061 64.238 62.300 -0.206 0.000 1.036 211 V CB -1.004 30.734 31.823 -0.141 0.000 0.654 211 V HN 0.509 nan 8.190 nan 0.000 0.451 212 A N -0.083 122.642 122.820 -0.159 0.000 1.930 212 A HA -0.162 4.099 4.320 -0.099 0.000 0.217 212 A C 1.853 179.527 177.584 0.150 0.000 1.175 212 A CA 2.383 54.413 52.037 -0.011 0.000 0.627 212 A CB -0.350 18.639 19.000 -0.020 0.000 0.815 212 A HN 0.981 nan 8.150 nan 0.000 0.443 213 H N -5.575 113.456 119.070 -0.065 0.000 2.707 213 H HA 0.265 4.763 4.556 -0.097 0.000 0.180 213 H C 1.349 176.659 175.328 -0.030 0.000 0.931 213 H CA 0.155 56.229 56.048 0.042 0.000 0.818 213 H CB -0.457 29.367 29.762 0.103 0.000 0.876 213 H HN 0.182 nan 8.280 nan 0.000 0.533 214 I N 2.596 122.798 120.570 -0.614 0.000 2.315 214 I HA -0.223 3.888 4.170 -0.099 0.000 0.248 214 I C 2.589 178.557 176.117 -0.250 0.000 1.117 214 I CA 1.882 62.933 61.300 -0.416 0.000 1.404 214 I CB -0.414 37.202 38.000 -0.642 0.000 1.071 214 I HN 0.475 nan 8.210 nan 0.000 0.419 215 Q N 0.728 120.310 119.800 -0.365 0.000 2.234 215 Q HA -0.233 4.048 4.340 -0.099 0.000 0.206 215 Q C 1.569 177.397 176.000 -0.287 0.000 0.980 215 Q CA 1.530 57.117 55.803 -0.359 0.000 0.869 215 Q CB -0.463 28.019 28.738 -0.427 0.000 0.912 215 Q HN 0.596 nan 8.270 nan 0.000 0.436 216 H N 0.324 119.374 119.070 -0.034 0.000 2.551 216 H HA 0.176 4.672 4.556 -0.100 0.000 0.266 216 H C 0.792 176.136 175.328 0.027 0.000 0.964 216 H CA 0.830 56.878 56.048 0.000 0.000 1.180 216 H CB 0.502 30.278 29.762 0.024 0.000 1.408 216 H HN 0.537 nan 8.280 nan 0.000 0.563 217 E N 0.493 120.772 120.200 0.132 0.000 2.431 217 E HA 0.116 4.407 4.350 -0.099 0.000 0.200 217 E C 0.205 176.867 176.600 0.103 0.000 0.995 217 E CA 0.080 56.575 56.400 0.159 0.000 0.915 217 E CB 1.205 31.071 29.700 0.277 0.000 0.930 217 E HN 0.140 nan 8.360 nan 0.000 0.496 218 V N -2.587 117.354 119.914 0.045 0.000 3.178 218 V HA 0.289 4.350 4.120 -0.099 0.000 0.302 218 V C -0.432 175.611 176.094 -0.085 0.000 1.262 218 V CA -0.932 61.377 62.300 0.016 0.000 1.030 218 V CB 2.133 34.002 31.823 0.077 0.000 1.074 218 V HN -0.187 nan 8.190 nan 0.000 0.438 219 D N 0.572 120.894 120.400 -0.129 0.000 2.277 219 D HA 0.228 4.809 4.640 -0.099 0.000 0.209 219 D C -0.225 175.636 176.300 -0.731 0.000 0.970 219 D CA 1.594 55.366 54.000 -0.380 0.000 0.874 219 D CB 0.494 41.112 40.800 -0.303 0.000 0.982 219 D HN 0.510 nan 8.370 nan 0.000 0.504 220 F N 0.291 120.174 119.950 -0.112 0.000 2.578 220 F HA 0.401 4.868 4.527 -0.100 0.000 0.311 220 F C -0.657 175.081 175.800 -0.104 0.000 1.094 220 F CA -1.197 56.707 58.000 -0.161 0.000 0.923 220 F CB 2.366 41.230 39.000 -0.226 0.000 1.230 220 F HN -0.319 nan 8.300 nan 0.000 0.450 221 L N 3.591 124.808 121.223 -0.010 0.000 2.381 221 L HA 0.650 4.930 4.340 -0.099 0.000 0.274 221 L C -1.797 174.974 176.870 -0.165 0.000 0.988 221 L CA -0.512 54.331 54.840 0.005 0.000 0.824 221 L CB 0.937 42.970 42.059 -0.044 0.000 1.263 221 L HN 0.411 nan 8.230 nan 0.000 0.410 222 F N 3.434 123.456 119.950 0.120 0.000 2.422 222 F HA 0.558 5.024 4.527 -0.101 0.000 0.333 222 F C 0.096 175.807 175.800 -0.147 0.000 1.095 222 F CA -0.133 57.870 58.000 0.005 0.000 1.038 222 F CB 1.541 40.604 39.000 0.105 0.000 1.156 222 F HN 0.386 nan 8.300 nan 0.000 0.483 223 C N 4.783 123.941 119.300 -0.238 0.000 2.319 223 C HA 0.724 5.125 4.460 -0.099 0.000 0.323 223 C C -0.201 174.557 174.990 -0.388 0.000 1.277 223 C CA -0.963 57.782 59.018 -0.454 0.000 1.517 223 C CB -0.079 27.001 27.740 -1.100 0.000 2.206 223 C HN 0.683 nan 8.230 nan 0.000 0.486 224 M N 2.128 121.608 119.600 -0.201 0.000 2.518 224 M HA 0.319 4.740 4.480 -0.099 0.000 0.300 224 M C -1.214 174.911 176.300 -0.293 0.000 1.175 224 M CA -0.452 54.727 55.300 -0.202 0.000 0.890 224 M CB 1.992 34.552 32.600 -0.066 0.000 1.710 224 M HN 0.534 nan 8.290 nan 0.000 0.453 225 D N 1.510 121.705 120.400 -0.341 0.000 2.424 225 D HA 0.042 4.622 4.640 -0.099 0.000 0.244 225 D C 0.775 176.739 176.300 -0.560 0.000 1.134 225 D CA 0.062 53.830 54.000 -0.386 0.000 0.881 225 D CB 1.854 42.417 40.800 -0.395 0.000 1.191 225 D HN 0.388 nan 8.370 nan 0.000 0.445 226 V N 2.440 122.029 119.914 -0.541 0.000 2.548 226 V HA -0.147 3.913 4.120 -0.099 0.000 0.249 226 V C 0.612 176.428 176.094 -0.464 0.000 1.055 226 V CA 1.292 63.158 62.300 -0.725 0.000 1.065 226 V CB -0.257 31.352 31.823 -0.356 0.000 0.681 226 V HN 0.568 nan 8.190 nan 0.000 0.462 227 D N 1.599 121.742 120.400 -0.428 0.000 2.767 227 D HA 0.117 4.698 4.640 -0.099 0.000 0.231 227 D C 0.096 176.159 176.300 -0.394 0.000 1.105 227 D CA 0.019 53.583 54.000 -0.727 0.000 1.024 227 D CB -0.289 39.886 40.800 -1.043 0.000 1.123 227 D HN 0.733 nan 8.370 nan 0.000 0.470 228 Q N -1.055 118.645 119.800 -0.166 0.000 2.565 228 Q HA 0.716 4.997 4.340 -0.099 0.000 0.294 228 Q C -1.194 174.866 176.000 0.099 0.000 1.005 228 Q CA -1.331 54.450 55.803 -0.037 0.000 0.771 228 Q CB 2.366 31.022 28.738 -0.136 0.000 1.486 228 Q HN 0.027 nan 8.270 nan 0.000 0.422 229 V N 0.567 120.497 119.914 0.027 0.000 2.841 229 V HA 0.488 4.549 4.120 -0.099 0.000 0.310 229 V C -1.237 174.819 176.094 -0.063 0.000 1.090 229 V CA -0.813 61.517 62.300 0.049 0.000 0.930 229 V CB 1.563 33.480 31.823 0.158 0.000 1.014 229 V HN 0.615 nan 8.190 nan 0.000 0.425 230 F N 2.433 122.418 119.950 0.058 0.000 2.410 230 F HA 0.411 4.877 4.527 -0.103 0.000 0.348 230 F C 1.397 177.203 175.800 0.010 0.000 1.106 230 F CA 0.055 58.094 58.000 0.065 0.000 1.163 230 F CB 1.362 40.432 39.000 0.117 0.000 1.129 230 F HN 0.483 nan 8.300 nan 0.000 0.516 231 Q N 0.840 120.674 119.800 0.057 0.000 2.402 231 Q HA 0.171 4.451 4.340 -0.099 0.000 0.231 231 Q C -0.139 175.619 176.000 -0.403 0.000 0.888 231 Q CA 0.593 56.356 55.803 -0.068 0.000 0.938 231 Q CB 0.906 29.704 28.738 0.100 0.000 1.086 231 Q HN 0.640 nan 8.270 nan 0.000 0.543 232 D N -0.308 119.843 120.400 -0.415 0.000 2.677 232 D HA 0.179 4.759 4.640 -0.099 0.000 0.298 232 D C -0.981 175.278 176.300 -0.069 0.000 1.250 232 D CA -0.587 53.187 54.000 -0.377 0.000 0.888 232 D CB 1.587 42.322 40.800 -0.108 0.000 1.397 232 D HN -0.338 nan 8.370 nan 0.000 0.461 233 K N 0.580 121.052 120.400 0.119 0.000 2.511 233 K HA 0.010 4.271 4.320 -0.099 0.000 0.277 233 K C -0.466 176.268 176.600 0.224 0.000 1.025 233 K CA 0.693 57.108 56.287 0.212 0.000 1.112 233 K CB -0.384 32.218 32.500 0.171 0.000 0.859 233 K HN 0.261 nan 8.250 nan 0.000 0.485 234 F N 2.956 122.981 119.950 0.125 0.000 2.552 234 F HA 0.434 4.904 4.527 -0.095 0.000 0.369 234 F C 0.605 176.382 175.800 -0.039 0.000 1.112 234 F CA -0.370 57.742 58.000 0.186 0.000 1.129 234 F CB 0.663 39.918 39.000 0.424 0.000 1.360 234 F HN 0.547 nan 8.300 nan 0.000 0.473 235 G N 1.737 110.541 108.800 0.006 0.000 2.971 235 G HA2 0.346 4.246 3.960 -0.099 0.000 0.235 235 G HA3 0.346 4.246 3.960 -0.099 0.000 0.235 235 G C 0.688 175.430 174.900 -0.264 0.000 1.351 235 G CA -0.135 44.894 45.100 -0.119 0.000 1.039 235 G HN 0.574 nan 8.290 nan 0.000 0.563 236 V N -0.679 119.068 119.914 -0.278 0.000 3.241 236 V HA -0.027 4.033 4.120 -0.099 0.000 0.269 236 V C 2.119 177.956 176.094 -0.430 0.000 1.151 236 V CA 2.106 64.157 62.300 -0.415 0.000 1.158 236 V CB -0.652 30.940 31.823 -0.385 0.000 0.764 236 V HN 0.747 nan 8.190 nan 0.000 0.508 237 E N 2.595 122.554 120.200 -0.400 0.000 2.401 237 E HA -0.214 4.076 4.350 -0.099 0.000 0.199 237 E C 1.767 178.007 176.600 -0.600 0.000 1.023 237 E CA 1.738 57.826 56.400 -0.520 0.000 0.859 237 E CB -0.801 28.563 29.700 -0.560 0.000 0.780 237 E HN 0.813 nan 8.360 nan 0.000 0.523 238 T N -1.185 113.040 114.554 -0.548 0.000 3.107 238 T HA 0.267 4.558 4.350 -0.099 0.000 0.249 238 T C 1.067 175.647 174.700 -0.200 0.000 1.096 238 T CA -0.351 61.476 62.100 -0.456 0.000 1.012 238 T CB -0.189 68.391 68.868 -0.480 0.000 0.977 238 T HN -0.008 nan 8.240 nan 0.000 0.527 239 L N 1.383 122.339 121.223 -0.446 0.000 2.395 239 L HA 0.694 4.974 4.340 -0.099 0.000 0.269 239 L C 0.914 177.420 176.870 -0.606 0.000 1.133 239 L CA -0.151 54.255 54.840 -0.723 0.000 0.812 239 L CB 0.906 42.127 42.059 -1.397 0.000 1.125 239 L HN 0.466 nan 8.230 nan 0.000 0.452 240 G N 0.651 109.147 108.800 -0.507 0.000 2.322 240 G HA2 0.082 3.983 3.960 -0.099 0.000 0.295 240 G HA3 0.082 3.983 3.960 -0.099 0.000 0.295 240 G C -0.168 174.868 174.900 0.226 0.000 1.369 240 G CA -0.519 44.550 45.100 -0.053 0.000 0.821 240 G HN 0.543 nan 8.290 nan 0.000 0.536 241 E N -0.812 119.507 120.200 0.198 0.000 2.077 241 E HA -0.014 4.276 4.350 -0.099 0.000 0.193 241 E C 0.763 177.439 176.600 0.127 0.000 0.989 241 E CA 1.648 58.151 56.400 0.172 0.000 0.800 241 E CB -0.029 29.751 29.700 0.132 0.000 0.746 241 E HN 0.589 nan 8.360 nan 0.000 0.452 242 S N -0.511 115.255 115.700 0.109 0.000 2.649 242 S HA 0.476 4.886 4.470 -0.099 0.000 0.274 242 S C -0.768 173.857 174.600 0.042 0.000 1.176 242 S CA -1.035 57.244 58.200 0.133 0.000 0.988 242 S CB 1.954 65.297 63.200 0.238 0.000 1.071 242 S HN -0.065 nan 8.310 nan 0.000 0.478 243 V N 2.014 121.952 119.914 0.040 0.000 2.487 243 V HA 0.918 4.979 4.120 -0.099 0.000 0.298 243 V C 0.161 176.269 176.094 0.023 0.000 1.028 243 V CA -0.348 61.946 62.300 -0.011 0.000 0.860 243 V CB 1.425 33.282 31.823 0.055 0.000 0.991 243 V HN 1.253 nan 8.190 nan 0.000 0.427 244 A N 3.898 126.590 122.820 -0.214 0.000 2.380 244 A HA 0.909 5.170 4.320 -0.099 0.000 0.315 244 A C -0.913 176.660 177.584 -0.019 0.000 1.101 244 A CA -0.723 51.148 52.037 -0.277 0.000 0.771 244 A CB 1.999 20.249 19.000 -1.250 0.000 1.287 244 A HN 0.758 nan 8.150 nan 0.000 0.436 245 Q N 1.007 120.907 119.800 0.167 0.000 2.333 245 Q HA 0.601 4.882 4.340 -0.099 0.000 0.267 245 Q C -1.616 174.539 176.000 0.259 0.000 1.012 245 Q CA -0.269 55.645 55.803 0.186 0.000 0.824 245 Q CB 1.188 30.065 28.738 0.232 0.000 1.290 245 Q HN 0.648 nan 8.270 nan 0.000 0.449 246 L N 4.148 125.466 121.223 0.158 0.000 2.456 246 L HA 0.145 4.425 4.340 -0.099 0.000 0.277 246 L C 0.264 177.294 176.870 0.267 0.000 1.124 246 L CA -0.348 54.600 54.840 0.180 0.000 0.880 246 L CB 0.375 42.509 42.059 0.124 0.000 1.192 246 L HN 0.749 nan 8.230 nan 0.000 0.463 247 Q N 3.338 123.290 119.800 0.253 0.000 2.286 247 Q HA 0.029 4.309 4.340 -0.099 0.000 0.290 247 Q C 0.912 177.117 176.000 0.342 0.000 1.049 247 Q CA 0.864 56.777 55.803 0.183 0.000 0.923 247 Q CB 1.465 30.240 28.738 0.063 0.000 1.183 247 Q HN 0.687 nan 8.270 nan 0.000 0.383 248 A N 5.015 128.020 122.820 0.308 0.000 1.883 248 A HA -0.177 4.084 4.320 -0.099 0.000 0.217 248 A C 1.176 178.999 177.584 0.398 0.000 1.186 248 A CA 1.577 53.816 52.037 0.335 0.000 0.624 248 A CB -1.001 17.916 19.000 -0.138 0.000 0.822 248 A HN 0.969 nan 8.150 nan 0.000 0.444 249 W N -1.257 120.011 121.300 -0.053 0.000 2.354 249 W HA -0.105 4.496 4.660 -0.098 0.000 0.315 249 W C 1.744 178.075 176.519 -0.313 0.000 1.206 249 W CA 0.196 57.329 57.345 -0.353 0.000 1.290 249 W CB -1.667 27.378 29.460 -0.693 0.000 1.152 249 W HN 0.533 nan 8.180 nan 0.000 0.489 250 W N 0.517 122.052 121.300 0.392 0.000 3.438 250 W HA 0.072 4.673 4.660 -0.100 0.000 0.322 250 W C 1.905 178.700 176.519 0.461 0.000 1.261 250 W CA -0.017 57.549 57.345 0.368 0.000 1.788 250 W CB -1.563 28.054 29.460 0.262 0.000 1.065 250 W HN 0.054 nan 8.180 nan 0.000 0.715 251 Y N 0.170 120.765 120.300 0.491 0.000 2.314 251 Y HA 0.033 4.524 4.550 -0.099 0.000 0.293 251 Y C 1.855 178.050 175.900 0.491 0.000 1.129 251 Y CA 1.125 59.525 58.100 0.499 0.000 1.201 251 Y CB -0.516 38.221 38.460 0.462 0.000 0.999 251 Y HN -0.238 nan 8.280 nan 0.000 0.541 252 K N 1.363 121.619 120.400 -0.240 0.000 2.305 252 K HA 0.248 4.508 4.320 -0.099 0.000 0.199 252 K C 1.134 177.780 176.600 0.076 0.000 1.047 252 K CA 0.647 56.822 56.287 -0.187 0.000 0.976 252 K CB -0.344 31.936 32.500 -0.367 0.000 0.765 252 K HN 0.408 nan 8.250 nan 0.000 0.474 253 A N 1.979 124.937 122.820 0.231 0.000 2.409 253 A HA -0.016 4.244 4.320 -0.099 0.000 0.246 253 A C -0.250 177.322 177.584 -0.019 0.000 1.099 253 A CA -0.084 52.077 52.037 0.206 0.000 0.789 253 A CB 0.014 19.346 19.000 0.554 0.000 1.053 253 A HN 0.225 nan 8.150 nan 0.000 0.503 254 D N -0.681 119.597 120.400 -0.202 0.000 2.210 254 D HA 0.446 5.027 4.640 -0.099 0.000 0.249 254 D C -1.773 173.987 176.300 -0.901 0.000 1.062 254 D CA -1.582 52.207 54.000 -0.352 0.000 0.891 254 D CB 1.166 41.868 40.800 -0.163 0.000 1.186 254 D HN 0.101 nan 8.370 nan 0.000 0.432 255 P HA -0.223 nan 4.420 nan 0.000 0.219 255 P C 0.360 177.383 177.300 -0.462 0.000 1.151 255 P CA 1.365 64.005 63.100 -0.767 0.000 0.850 255 P CB 0.115 31.741 31.700 -0.123 0.000 0.784 256 N N -1.612 116.945 118.700 -0.240 0.000 2.373 256 N HA -0.028 4.653 4.740 -0.099 0.000 0.181 256 N C 0.731 176.263 175.510 0.037 0.000 1.082 256 N CA 0.438 53.510 53.050 0.037 0.000 0.885 256 N CB -0.087 38.545 38.487 0.242 0.000 0.977 256 N HN 0.183 nan 8.380 nan 0.000 0.462 257 D N 0.441 120.768 120.400 -0.121 0.000 2.224 257 D HA 0.012 4.593 4.640 -0.099 0.000 0.205 257 D C 0.284 176.474 176.300 -0.182 0.000 0.965 257 D CA 0.395 54.402 54.000 0.011 0.000 0.852 257 D CB -0.015 40.894 40.800 0.181 0.000 0.947 257 D HN 0.152 nan 8.370 nan 0.000 0.494 258 F N 0.938 120.642 119.950 -0.409 0.000 2.629 258 F HA -0.045 4.423 4.527 -0.098 0.000 0.369 258 F C 1.394 176.523 175.800 -1.118 0.000 1.125 258 F CA -0.162 57.227 58.000 -1.017 0.000 1.330 258 F CB 0.473 38.771 39.000 -1.170 0.000 1.071 258 F HN -0.146 nan 8.300 nan 0.000 0.595 259 T N 1.553 115.319 114.554 -1.314 0.000 3.624 259 T HA 0.134 4.424 4.350 -0.099 0.000 0.231 259 T C -0.200 174.352 174.700 -0.247 0.000 0.865 259 T CA -0.257 61.426 62.100 -0.695 0.000 0.926 259 T CB -1.256 67.298 68.868 -0.523 0.000 1.189 259 T HN 0.288 nan 8.240 nan 0.000 0.640 260 Y N 0.990 121.222 120.300 -0.113 0.000 2.459 260 Y HA 0.149 4.639 4.550 -0.099 0.000 0.349 260 Y C 1.243 177.117 175.900 -0.045 0.000 1.266 260 Y CA -1.038 57.068 58.100 0.010 0.000 1.483 260 Y CB 0.472 38.902 38.460 -0.049 0.000 1.362 260 Y HN 0.109 nan 8.280 nan 0.000 0.628 261 E N 1.700 121.994 120.200 0.157 0.000 2.299 261 E HA 0.014 4.305 4.350 -0.099 0.000 0.272 261 E C 0.217 176.888 176.600 0.118 0.000 1.043 261 E CA -0.005 56.426 56.400 0.052 0.000 0.895 261 E CB 0.719 30.407 29.700 -0.021 0.000 1.011 261 E HN 0.552 nan 8.360 nan 0.000 0.432 262 R N 2.809 123.365 120.500 0.093 0.000 2.308 262 R HA 0.129 4.410 4.340 -0.099 0.000 0.202 262 R C 0.236 176.599 176.300 0.104 0.000 0.898 262 R CA 0.061 56.265 56.100 0.174 0.000 1.046 262 R CB 0.214 30.571 30.300 0.095 0.000 1.026 262 R HN 0.269 nan 8.270 nan 0.000 0.512 263 R N 2.364 122.847 120.500 -0.029 0.000 2.242 263 R HA 0.062 4.343 4.340 -0.099 0.000 0.334 263 R C 1.076 177.110 176.300 -0.443 0.000 1.071 263 R CA -0.024 55.963 56.100 -0.188 0.000 0.922 263 R CB 0.456 30.694 30.300 -0.103 0.000 1.023 263 R HN 0.149 nan 8.270 nan 0.000 0.458 264 K N 2.423 122.330 120.400 -0.822 0.000 2.362 264 K HA -0.201 4.060 4.320 -0.099 0.000 0.202 264 K C 0.706 177.071 176.600 -0.392 0.000 1.045 264 K CA 1.421 57.047 56.287 -1.102 0.000 0.936 264 K CB 0.164 32.167 32.500 -0.829 0.000 0.747 264 K HN 0.526 nan 8.250 nan 0.000 0.467 265 E N 1.052 121.108 120.200 -0.240 0.000 2.371 265 E HA -0.030 4.260 4.350 -0.099 0.000 0.194 265 E C 0.296 176.857 176.600 -0.065 0.000 1.012 265 E CA 0.252 56.583 56.400 -0.115 0.000 0.860 265 E CB 0.010 29.657 29.700 -0.087 0.000 0.811 265 E HN 0.169 nan 8.360 nan 0.000 0.502 266 S N 0.352 116.014 115.700 -0.063 0.000 2.513 266 S HA 0.423 4.833 4.470 -0.099 0.000 0.276 266 S C 1.068 175.674 174.600 0.011 0.000 1.254 266 S CA 0.164 58.350 58.200 -0.024 0.000 1.053 266 S CB 1.235 64.405 63.200 -0.050 0.000 0.958 266 S HN 0.276 nan 8.310 nan 0.000 0.491 267 A N 4.627 127.458 122.820 0.018 0.000 2.032 267 A HA -0.012 4.249 4.320 -0.099 0.000 0.221 267 A C 2.008 179.565 177.584 -0.045 0.000 1.165 267 A CA 1.805 53.859 52.037 0.029 0.000 0.645 267 A CB -0.893 18.158 19.000 0.085 0.000 0.807 267 A HN 1.171 nan 8.150 nan 0.000 0.453 268 A N -1.737 120.951 122.820 -0.219 0.000 2.252 268 A HA 0.240 4.500 4.320 -0.099 0.000 0.207 268 A C 0.663 178.172 177.584 -0.126 0.000 1.194 268 A CA -0.183 51.648 52.037 -0.344 0.000 0.809 268 A CB -0.648 17.923 19.000 -0.714 0.000 0.814 268 A HN 0.550 nan 8.150 nan 0.000 0.482 269 Y N 0.662 120.863 120.300 -0.164 0.000 2.569 269 Y HA 0.403 4.894 4.550 -0.099 0.000 0.332 269 Y C -0.358 175.453 175.900 -0.148 0.000 1.120 269 Y CA -0.919 57.104 58.100 -0.128 0.000 1.416 269 Y CB -0.121 38.288 38.460 -0.085 0.000 1.210 269 Y HN 0.187 nan 8.280 nan 0.000 0.528 270 I N 10.171 130.460 120.570 -0.468 0.000 2.382 270 I HA 0.301 4.412 4.170 -0.099 0.000 0.285 270 I C -2.166 173.502 176.117 -0.748 0.000 1.007 270 I CA -2.331 58.557 61.300 -0.687 0.000 1.142 270 I CB 1.434 39.022 38.000 -0.686 0.000 1.289 270 I HN 0.539 nan 8.210 nan 0.000 0.453 271 P HA -0.132 nan 4.420 nan 0.000 0.267 271 P C -0.442 176.790 177.300 -0.114 0.000 1.175 271 P CA 0.532 63.407 63.100 -0.375 0.000 0.763 271 P CB 0.250 31.801 31.700 -0.247 0.000 0.795 272 F N 1.145 121.143 119.950 0.079 0.000 2.496 272 F HA 0.312 4.780 4.527 -0.098 0.000 0.344 272 F C 2.031 177.856 175.800 0.041 0.000 1.155 272 F CA 2.117 60.165 58.000 0.080 0.000 1.302 272 F CB -0.033 39.014 39.000 0.079 0.000 1.159 272 F HN 0.652 nan 8.300 nan 0.000 0.595 273 G N 1.197 110.136 108.800 0.232 0.000 4.165 273 G HA2 -0.236 3.665 3.960 -0.099 0.000 0.211 273 G HA3 -0.236 3.665 3.960 -0.099 0.000 0.211 273 G C 0.171 175.118 174.900 0.079 0.000 1.469 273 G CA -0.178 44.997 45.100 0.125 0.000 0.964 273 G HN 0.567 nan 8.290 nan 0.000 0.613 274 E N 1.188 121.409 120.200 0.034 0.000 2.408 274 E HA 0.453 4.744 4.350 -0.099 0.000 0.259 274 E C 0.419 177.046 176.600 0.046 0.000 1.110 274 E CA 0.641 57.038 56.400 -0.005 0.000 0.929 274 E CB 0.715 30.355 29.700 -0.099 0.000 0.971 274 E HN 1.793 nan 8.360 nan 0.000 0.438 275 G N 1.868 110.702 108.800 0.057 0.000 2.952 275 G HA2 -0.088 3.813 3.960 -0.099 0.000 0.431 275 G HA3 -0.088 3.813 3.960 -0.099 0.000 0.431 275 G C -0.393 174.675 174.900 0.279 0.000 1.325 275 G CA -0.728 44.509 45.100 0.229 0.000 1.146 275 G HN 0.474 nan 8.290 nan 0.000 0.581 276 D N 0.508 121.055 120.400 0.245 0.000 2.214 276 D HA 0.254 4.834 4.640 -0.099 0.000 0.217 276 D C 0.613 176.844 176.300 -0.116 0.000 0.973 276 D CA 1.370 55.461 54.000 0.152 0.000 0.880 276 D CB 0.229 41.245 40.800 0.359 0.000 1.031 276 D HN 0.333 nan 8.370 nan 0.000 0.468 277 F N -1.714 118.310 119.950 0.123 0.000 2.715 277 F HA 0.289 4.757 4.527 -0.098 0.000 0.318 277 F C -0.796 174.510 175.800 -0.823 0.000 1.141 277 F CA -1.202 56.655 58.000 -0.238 0.000 0.950 277 F CB 1.382 40.158 39.000 -0.373 0.000 1.374 277 F HN -0.292 nan 8.300 nan 0.000 0.477 278 Y N 1.780 121.362 120.300 -1.195 0.000 2.454 278 Y HA 0.447 4.938 4.550 -0.099 0.000 0.345 278 Y C -1.118 174.547 175.900 -0.392 0.000 0.970 278 Y CA -0.769 56.764 58.100 -0.946 0.000 1.204 278 Y CB 0.232 37.955 38.460 -1.227 0.000 1.122 278 Y HN 0.392 nan 8.280 nan 0.000 0.514 279 Y N 4.610 124.699 120.300 -0.351 0.000 2.304 279 Y HA 0.153 4.643 4.550 -0.099 0.000 0.328 279 Y C 0.408 176.149 175.900 -0.265 0.000 1.123 279 Y CA -0.531 57.486 58.100 -0.138 0.000 1.218 279 Y CB 0.405 38.960 38.460 0.158 0.000 1.207 279 Y HN 0.545 nan 8.280 nan 0.000 0.495 280 H N 2.214 121.292 119.070 0.013 0.000 2.646 280 H HA 0.284 4.781 4.556 -0.098 0.000 0.325 280 H C 0.336 175.672 175.328 0.013 0.000 1.075 280 H CA -0.561 55.454 56.048 -0.055 0.000 1.421 280 H CB 1.684 31.452 29.762 0.010 0.000 1.461 280 H HN 0.870 nan 8.280 nan 0.000 0.525 281 A N 4.346 127.261 122.820 0.159 0.000 2.167 281 A HA 0.105 4.365 4.320 -0.099 0.000 0.214 281 A C 2.144 179.714 177.584 -0.024 0.000 1.151 281 A CA 0.808 52.881 52.037 0.059 0.000 0.735 281 A CB -0.426 18.582 19.000 0.013 0.000 0.802 281 A HN 0.735 nan 8.150 nan 0.000 0.467 282 A N -0.580 121.941 122.820 -0.499 0.000 2.216 282 A HA 0.322 4.583 4.320 -0.099 0.000 0.214 282 A C 0.671 178.064 177.584 -0.319 0.000 1.160 282 A CA 0.749 52.416 52.037 -0.617 0.000 0.725 282 A CB -0.373 17.890 19.000 -1.229 0.000 0.784 282 A HN 0.450 nan 8.150 nan 0.000 0.472 283 I N -0.219 120.304 120.570 -0.079 0.000 2.622 283 I HA 0.336 4.447 4.170 -0.099 0.000 0.283 283 I C -1.236 175.088 176.117 0.345 0.000 1.202 283 I CA -0.546 60.800 61.300 0.078 0.000 1.075 283 I CB 1.615 39.689 38.000 0.122 0.000 1.274 283 I HN 0.298 nan 8.210 nan 0.000 0.450 284 F N 3.658 123.710 119.950 0.171 0.000 2.629 284 F HA 1.042 5.511 4.527 -0.097 0.000 0.316 284 F C 0.127 176.035 175.800 0.180 0.000 1.081 284 F CA -0.826 57.304 58.000 0.217 0.000 0.954 284 F CB 1.973 41.060 39.000 0.144 0.000 1.337 284 F HN 0.405 nan 8.300 nan 0.000 0.474 285 G N -0.929 107.952 108.800 0.135 0.000 2.548 285 G HA2 0.712 4.613 3.960 -0.099 0.000 0.301 285 G HA3 0.712 4.613 3.960 -0.099 0.000 0.301 285 G C -0.920 173.839 174.900 -0.235 0.000 1.349 285 G CA -0.350 44.502 45.100 -0.413 0.000 0.792 285 G HN 1.851 nan 8.290 nan 0.000 0.481 286 G N -1.719 106.878 108.800 -0.337 0.000 2.340 286 G HA2 0.566 4.466 3.960 -0.099 0.000 0.282 286 G HA3 0.566 4.466 3.960 -0.099 0.000 0.282 286 G C 0.011 174.909 174.900 -0.003 0.000 1.312 286 G CA 0.775 45.849 45.100 -0.045 0.000 0.942 286 G HN 2.008 nan 8.290 nan 0.000 0.495 287 T N -0.782 113.752 114.554 -0.033 0.000 2.860 287 T HA 0.505 4.795 4.350 -0.099 0.000 0.299 287 T C -1.223 173.380 174.700 -0.161 0.000 1.045 287 T CA -0.297 61.664 62.100 -0.231 0.000 1.071 287 T CB 1.602 70.311 68.868 -0.266 0.000 0.985 287 T HN 0.216 nan 8.240 nan 0.000 0.537 288 P HA -0.087 nan 4.420 nan 0.000 0.217 288 P C 1.571 178.783 177.300 -0.146 0.000 1.148 288 P CA 1.170 64.168 63.100 -0.170 0.000 0.828 288 P CB -0.208 31.372 31.700 -0.199 0.000 0.783 289 T N -1.122 113.351 114.554 -0.134 0.000 2.737 289 T HA -0.152 4.139 4.350 -0.099 0.000 0.265 289 T C 1.822 176.487 174.700 -0.059 0.000 1.038 289 T CA 1.105 63.147 62.100 -0.097 0.000 1.144 289 T CB -0.715 68.102 68.868 -0.086 0.000 0.866 289 T HN 0.055 nan 8.240 nan 0.000 0.434 290 Q N 0.837 120.613 119.800 -0.039 0.000 2.030 290 Q HA -0.049 4.232 4.340 -0.099 0.000 0.204 290 Q C 2.634 178.620 176.000 -0.023 0.000 0.986 290 Q CA 1.147 56.958 55.803 0.012 0.000 0.843 290 Q CB -1.128 27.643 28.738 0.056 0.000 0.904 290 Q HN 0.400 nan 8.270 nan 0.000 0.420 291 V N 1.032 120.920 119.914 -0.043 0.000 2.469 291 V HA -0.242 3.819 4.120 -0.099 0.000 0.251 291 V C 2.314 178.358 176.094 -0.084 0.000 1.064 291 V CA 1.441 63.716 62.300 -0.042 0.000 1.066 291 V CB -0.734 31.059 31.823 -0.050 0.000 0.667 291 V HN 0.264 nan 8.190 nan 0.000 0.461 292 L N 1.014 122.177 121.223 -0.099 0.000 2.042 292 L HA -0.210 4.071 4.340 -0.099 0.000 0.210 292 L C 2.089 178.899 176.870 -0.100 0.000 1.076 292 L CA 2.559 57.335 54.840 -0.107 0.000 0.749 292 L CB -0.962 41.032 42.059 -0.109 0.000 0.893 292 L HN 0.442 nan 8.230 nan 0.000 0.432 293 N N -0.642 118.011 118.700 -0.078 0.000 2.135 293 N HA -0.138 4.543 4.740 -0.099 0.000 0.186 293 N C 1.881 177.276 175.510 -0.192 0.000 1.027 293 N CA 1.602 54.629 53.050 -0.038 0.000 0.849 293 N CB -0.207 38.322 38.487 0.071 0.000 1.002 293 N HN 0.424 nan 8.380 nan 0.000 0.425 294 I N 0.207 120.492 120.570 -0.476 0.000 2.143 294 I HA -0.385 3.726 4.170 -0.099 0.000 0.245 294 I C 2.166 177.850 176.117 -0.722 0.000 1.068 294 I CA 1.967 62.541 61.300 -1.209 0.000 1.326 294 I CB -0.947 36.529 38.000 -0.873 0.000 1.028 294 I HN 0.478 nan 8.210 nan 0.000 0.412 295 T N -2.090 112.255 114.554 -0.349 0.000 2.851 295 T HA -0.147 4.144 4.350 -0.099 0.000 0.262 295 T C 1.801 176.420 174.700 -0.134 0.000 1.043 295 T CA 0.736 62.706 62.100 -0.216 0.000 1.140 295 T CB -0.408 68.398 68.868 -0.102 0.000 0.872 295 T HN 0.357 nan 8.240 nan 0.000 0.446 296 Q N 0.506 120.246 119.800 -0.099 0.000 2.096 296 Q HA -0.111 4.170 4.340 -0.099 0.000 0.204 296 Q C 2.598 178.613 176.000 0.024 0.000 0.982 296 Q CA 1.415 57.211 55.803 -0.012 0.000 0.850 296 Q CB -0.048 28.681 28.738 -0.016 0.000 0.901 296 Q HN 0.557 nan 8.270 nan 0.000 0.422 297 E N -0.136 120.058 120.200 -0.009 0.000 2.047 297 E HA -0.156 4.134 4.350 -0.099 0.000 0.191 297 E C 2.151 178.756 176.600 0.008 0.000 0.987 297 E CA 0.753 57.182 56.400 0.049 0.000 0.799 297 E CB -0.333 29.503 29.700 0.227 0.000 0.752 297 E HN 0.376 nan 8.360 nan 0.000 0.449 298 C N 0.687 119.931 119.300 -0.093 0.000 2.401 298 C HA -0.167 4.233 4.460 -0.099 0.000 0.276 298 C C 2.519 177.426 174.990 -0.139 0.000 1.233 298 C CA 0.601 59.545 59.018 -0.123 0.000 1.753 298 C CB -1.207 26.384 27.740 -0.248 0.000 2.029 298 C HN 0.355 nan 8.230 nan 0.000 0.478 299 F N 1.635 121.453 119.950 -0.220 0.000 2.163 299 F HA -0.029 4.440 4.527 -0.097 0.000 0.297 299 F C 2.247 177.942 175.800 -0.175 0.000 1.094 299 F CA 1.526 59.398 58.000 -0.213 0.000 1.290 299 F CB -0.510 38.394 39.000 -0.161 0.000 1.017 299 F HN 0.107 nan 8.300 nan 0.000 0.483 300 K N -0.104 120.217 120.400 -0.132 0.000 2.103 300 K HA -0.127 4.133 4.320 -0.099 0.000 0.207 300 K C 2.348 178.834 176.600 -0.190 0.000 1.048 300 K CA 1.173 57.355 56.287 -0.176 0.000 0.930 300 K CB -0.866 31.606 32.500 -0.047 0.000 0.716 300 K HN 0.445 nan 8.250 nan 0.000 0.444 301 G N 1.881 110.601 108.800 -0.134 0.000 2.453 301 G HA2 -0.232 3.669 3.960 -0.099 0.000 0.215 301 G HA3 -0.232 3.669 3.960 -0.099 0.000 0.215 301 G C 1.428 176.224 174.900 -0.174 0.000 1.201 301 G CA 0.857 45.954 45.100 -0.006 0.000 0.784 301 G HN 0.109 nan 8.290 nan 0.000 0.545 302 I N 0.622 120.805 120.570 -0.646 0.000 2.194 302 I HA -0.156 3.955 4.170 -0.099 0.000 0.246 302 I C 2.709 178.601 176.117 -0.374 0.000 1.093 302 I CA 1.025 62.015 61.300 -0.517 0.000 1.355 302 I CB -1.100 36.596 38.000 -0.505 0.000 1.046 302 I HN 0.143 nan 8.210 nan 0.000 0.413 303 L N 0.439 121.358 121.223 -0.508 0.000 2.072 303 L HA -0.143 4.138 4.340 -0.099 0.000 0.205 303 L C 2.651 179.384 176.870 -0.228 0.000 1.079 303 L CA 1.385 55.956 54.840 -0.448 0.000 0.752 303 L CB -0.401 41.312 42.059 -0.578 0.000 0.906 303 L HN 0.289 nan 8.230 nan 0.000 0.436 304 K N -0.280 120.020 120.400 -0.167 0.000 2.155 304 K HA -0.165 4.096 4.320 -0.099 0.000 0.203 304 K C 1.544 178.111 176.600 -0.054 0.000 1.052 304 K CA 1.192 57.428 56.287 -0.086 0.000 0.948 304 K CB 0.166 32.634 32.500 -0.052 0.000 0.728 304 K HN 0.215 nan 8.250 nan 0.000 0.448 305 D N 0.616 120.993 120.400 -0.039 0.000 2.117 305 D HA -0.166 4.415 4.640 -0.099 0.000 0.198 305 D C 1.713 177.996 176.300 -0.028 0.000 0.982 305 D CA 0.987 54.983 54.000 -0.006 0.000 0.828 305 D CB 0.015 40.851 40.800 0.060 0.000 0.967 305 D HN 0.106 nan 8.370 nan 0.000 0.464 306 K N 1.180 121.541 120.400 -0.064 0.000 2.063 306 K HA -0.216 4.045 4.320 -0.099 0.000 0.208 306 K C 1.934 178.513 176.600 -0.035 0.000 1.048 306 K CA 1.253 57.507 56.287 -0.055 0.000 0.928 306 K CB -0.042 32.404 32.500 -0.091 0.000 0.713 306 K HN -0.031 nan 8.250 nan 0.000 0.442 307 K N 0.502 120.873 120.400 -0.048 0.000 2.097 307 K HA -0.087 4.174 4.320 -0.099 0.000 0.206 307 K C 0.893 177.482 176.600 -0.018 0.000 1.049 307 K CA 1.502 57.770 56.287 -0.032 0.000 0.933 307 K CB 0.055 32.530 32.500 -0.041 0.000 0.717 307 K HN 0.154 nan 8.250 nan 0.000 0.442 308 N N 2.094 120.782 118.700 -0.019 0.000 2.375 308 N HA -0.054 4.627 4.740 -0.099 0.000 0.220 308 N C -0.792 174.715 175.510 -0.005 0.000 1.170 308 N CA 0.374 53.417 53.050 -0.012 0.000 0.833 308 N CB 0.020 38.498 38.487 -0.016 0.000 1.069 308 N HN 0.201 nan 8.380 nan 0.000 0.479 309 D N 0.887 121.289 120.400 0.003 0.000 2.781 309 D HA -0.228 4.353 4.640 -0.099 0.000 0.221 309 D C -0.513 175.794 176.300 0.012 0.000 1.224 309 D CA 0.688 54.698 54.000 0.017 0.000 0.625 309 D CB -0.941 39.877 40.800 0.030 0.000 0.987 309 D HN 0.492 nan 8.370 nan 0.000 0.402 310 I N -0.025 120.547 120.570 0.003 0.000 2.730 310 I HA 0.426 4.536 4.170 -0.099 0.000 0.298 310 I C -1.084 175.039 176.117 0.009 0.000 1.089 310 I CA -0.958 60.342 61.300 -0.000 0.000 1.041 310 I CB 1.895 39.887 38.000 -0.013 0.000 1.235 310 I HN 0.042 nan 8.210 nan 0.000 0.423 311 E N 6.198 126.402 120.200 0.006 0.000 2.279 311 E HA 0.571 4.862 4.350 -0.099 0.000 0.252 311 E C -0.906 175.687 176.600 -0.013 0.000 0.894 311 E CA -0.751 55.666 56.400 0.028 0.000 0.785 311 E CB 1.666 31.390 29.700 0.039 0.000 1.237 311 E HN 0.790 nan 8.360 nan 0.000 0.418 312 A N 3.678 126.510 122.820 0.020 0.000 2.586 312 A HA -0.118 4.143 4.320 -0.099 0.000 0.231 312 A C 1.154 178.600 177.584 -0.229 0.000 1.055 312 A CA 0.747 52.739 52.037 -0.075 0.000 0.756 312 A CB 0.474 19.436 19.000 -0.064 0.000 0.988 312 A HN 0.975 nan 8.150 nan 0.000 0.509 313 Q N 1.316 120.936 119.800 -0.299 0.000 1.978 313 Q HA -0.206 4.075 4.340 -0.099 0.000 0.211 313 Q C 0.427 175.856 176.000 -0.953 0.000 1.013 313 Q CA 2.718 58.161 55.803 -0.599 0.000 0.869 313 Q CB -0.211 28.220 28.738 -0.513 0.000 0.953 313 Q HN 0.832 nan 8.270 nan 0.000 0.415 314 W N 0.648 121.784 121.300 -0.273 0.000 2.564 314 W HA 0.260 4.860 4.660 -0.100 0.000 0.414 314 W C 0.129 176.538 176.519 -0.183 0.000 0.700 314 W CA -0.477 56.690 57.345 -0.297 0.000 2.430 314 W CB 0.015 29.461 29.460 -0.024 0.000 1.529 314 W HN 0.360 nan 8.180 nan 0.000 0.795 315 H N -0.111 119.067 119.070 0.179 0.000 1.452 315 H HA -0.361 4.137 4.556 -0.098 0.000 0.090 315 H C 1.650 177.121 175.328 0.238 0.000 0.988 315 H CA 1.845 57.989 56.048 0.161 0.000 1.901 315 H CB -1.603 28.215 29.762 0.095 0.000 2.257 315 H HN 0.278 nan 8.280 nan 0.000 0.961 316 D N 1.596 122.164 120.400 0.279 0.000 2.149 316 D HA -0.163 4.418 4.640 -0.099 0.000 0.198 316 D C 1.698 178.054 176.300 0.093 0.000 0.990 316 D CA 1.905 55.974 54.000 0.115 0.000 0.839 316 D CB -0.810 39.980 40.800 -0.016 0.000 0.948 316 D HN 0.743 nan 8.370 nan 0.000 0.460 317 E N 0.111 120.390 120.200 0.132 0.000 2.265 317 E HA -0.114 4.176 4.350 -0.099 0.000 0.196 317 E C 1.524 178.181 176.600 0.095 0.000 0.996 317 E CA 0.810 57.255 56.400 0.076 0.000 0.832 317 E CB 0.094 29.862 29.700 0.114 0.000 0.756 317 E HN 0.162 nan 8.360 nan 0.000 0.491 318 S N -0.729 115.068 115.700 0.162 0.000 2.406 318 S HA -0.027 4.383 4.470 -0.099 0.000 0.224 318 S C 1.535 176.108 174.600 -0.046 0.000 1.030 318 S CA 0.218 58.477 58.200 0.097 0.000 0.958 318 S CB -0.127 63.096 63.200 0.038 0.000 0.811 318 S HN 0.457 nan 8.310 nan 0.000 0.489 319 H N 0.428 119.487 119.070 -0.017 0.000 2.395 319 H HA 0.054 4.551 4.556 -0.099 0.000 0.299 319 H C 2.186 177.442 175.328 -0.120 0.000 1.070 319 H CA 1.038 57.048 56.048 -0.062 0.000 1.356 319 H CB -0.367 29.347 29.762 -0.081 0.000 1.401 319 H HN 0.213 nan 8.280 nan 0.000 0.524 320 L N 1.655 122.821 121.223 -0.094 0.000 2.013 320 L HA -0.194 4.087 4.340 -0.099 0.000 0.212 320 L C 1.958 178.752 176.870 -0.126 0.000 1.073 320 L CA 1.557 56.196 54.840 -0.336 0.000 0.753 320 L CB -0.723 41.073 42.059 -0.438 0.000 0.890 320 L HN 0.156 nan 8.230 nan 0.000 0.432 321 N N -0.381 118.340 118.700 0.034 0.000 2.166 321 N HA -0.229 4.452 4.740 -0.099 0.000 0.186 321 N C 1.867 177.410 175.510 0.056 0.000 1.019 321 N CA 1.337 54.499 53.050 0.186 0.000 0.856 321 N CB -0.095 38.525 38.487 0.221 0.000 0.993 321 N HN 0.274 nan 8.380 nan 0.000 0.426 322 K N 0.951 121.320 120.400 -0.052 0.000 2.002 322 K HA -0.167 4.093 4.320 -0.099 0.000 0.209 322 K C 2.074 178.634 176.600 -0.066 0.000 1.048 322 K CA 1.171 57.388 56.287 -0.118 0.000 0.930 322 K CB -1.031 31.395 32.500 -0.122 0.000 0.714 322 K HN 0.169 nan 8.250 nan 0.000 0.438 323 Y N 0.094 120.299 120.300 -0.157 0.000 2.081 323 Y HA -0.207 4.284 4.550 -0.097 0.000 0.280 323 Y C 1.710 177.543 175.900 -0.111 0.000 1.163 323 Y CA 2.199 60.182 58.100 -0.195 0.000 1.135 323 Y CB -0.499 37.742 38.460 -0.365 0.000 0.970 323 Y HN 0.151 nan 8.280 nan 0.000 0.498 324 F N -0.987 119.010 119.950 0.078 0.000 2.722 324 F HA -0.118 4.349 4.527 -0.100 0.000 0.298 324 F C 1.881 177.635 175.800 -0.077 0.000 1.175 324 F CA 0.081 58.054 58.000 -0.044 0.000 1.462 324 F CB 0.110 38.990 39.000 -0.199 0.000 1.111 324 F HN 0.227 nan 8.300 nan 0.000 0.592 325 L N -0.361 120.897 121.223 0.058 0.000 2.221 325 L HA -0.004 4.277 4.340 -0.099 0.000 0.202 325 L C 1.901 178.662 176.870 -0.181 0.000 1.074 325 L CA 1.159 55.961 54.840 -0.064 0.000 0.795 325 L CB -0.237 41.738 42.059 -0.141 0.000 0.960 325 L HN -0.003 nan 8.230 nan 0.000 0.458 326 L N -0.078 121.007 121.223 -0.231 0.000 2.141 326 L HA -0.069 4.211 4.340 -0.099 0.000 0.209 326 L C 0.150 176.833 176.870 -0.311 0.000 1.094 326 L CA 0.699 55.379 54.840 -0.267 0.000 0.763 326 L CB -0.455 41.435 42.059 -0.283 0.000 0.908 326 L HN 0.352 nan 8.230 nan 0.000 0.437 327 N N 0.767 119.234 118.700 -0.389 0.000 2.682 327 N HA 0.227 4.907 4.740 -0.099 0.000 0.252 327 N C -0.851 174.549 175.510 -0.184 0.000 1.081 327 N CA -0.306 52.537 53.050 -0.344 0.000 0.844 327 N CB 1.462 39.585 38.487 -0.606 0.000 1.167 327 N HN 0.011 nan 8.380 nan 0.000 0.523 328 K N 2.263 122.479 120.400 -0.306 0.000 2.412 328 K HA 0.177 4.437 4.320 -0.099 0.000 0.281 328 K C -2.049 174.460 176.600 -0.152 0.000 1.027 328 K CA -1.042 54.957 56.287 -0.480 0.000 0.989 328 K CB 0.471 32.132 32.500 -1.398 0.000 0.935 328 K HN 0.289 nan 8.250 nan 0.000 0.475 329 P HA -0.056 nan 4.420 nan 0.000 0.268 329 P C 0.287 177.684 177.300 0.163 0.000 1.205 329 P CA -0.064 62.947 63.100 -0.148 0.000 0.771 329 P CB 1.082 32.380 31.700 -0.672 0.000 0.858 330 T N -0.388 114.240 114.554 0.122 0.000 3.055 330 T HA 0.012 4.302 4.350 -0.099 0.000 0.265 330 T C 0.578 175.332 174.700 0.090 0.000 1.111 330 T CA 0.700 62.901 62.100 0.168 0.000 1.118 330 T CB 0.062 69.013 68.868 0.138 0.000 0.909 330 T HN 0.469 nan 8.240 nan 0.000 0.501 331 K N 0.027 120.431 120.400 0.007 0.000 2.523 331 K HA 0.640 4.901 4.320 -0.099 0.000 0.257 331 K C -1.966 174.551 176.600 -0.139 0.000 0.932 331 K CA -1.007 55.239 56.287 -0.068 0.000 0.812 331 K CB 1.979 34.430 32.500 -0.082 0.000 1.326 331 K HN 0.190 nan 8.250 nan 0.000 0.433 332 I N 4.798 125.259 120.570 -0.183 0.000 2.608 332 I HA 0.370 4.481 4.170 -0.099 0.000 0.295 332 I C -0.686 175.266 176.117 -0.275 0.000 1.049 332 I CA -1.110 60.061 61.300 -0.216 0.000 1.063 332 I CB 1.868 39.723 38.000 -0.243 0.000 1.248 332 I HN 0.428 nan 8.210 nan 0.000 0.424 333 L N 3.867 124.929 121.223 -0.269 0.000 2.331 333 L HA 0.488 4.768 4.340 -0.099 0.000 0.275 333 L C 0.481 177.151 176.870 -0.333 0.000 1.022 333 L CA -0.660 53.947 54.840 -0.388 0.000 0.812 333 L CB 1.699 43.487 42.059 -0.452 0.000 1.257 333 L HN 0.648 nan 8.230 nan 0.000 0.435 334 S N 1.320 116.724 115.700 -0.493 0.000 2.592 334 S HA 0.266 4.677 4.470 -0.099 0.000 0.271 334 S C -1.882 172.477 174.600 -0.402 0.000 1.326 334 S CA -1.013 56.638 58.200 -0.914 0.000 1.024 334 S CB 1.116 63.205 63.200 -1.853 0.000 0.921 334 S HN 0.443 nan 8.310 nan 0.000 0.527 335 P HA -0.108 nan 4.420 nan 0.000 0.225 335 P C 0.669 178.004 177.300 0.058 0.000 1.141 335 P CA 1.169 64.307 63.100 0.063 0.000 0.774 335 P CB -0.075 31.736 31.700 0.185 0.000 0.760 336 E N -2.156 117.886 120.200 -0.264 0.000 2.208 336 E HA -0.149 4.142 4.350 -0.099 0.000 0.193 336 E C 0.756 177.173 176.600 -0.305 0.000 0.988 336 E CA 0.813 57.017 56.400 -0.327 0.000 0.828 336 E CB -0.343 29.120 29.700 -0.395 0.000 0.763 336 E HN 0.452 nan 8.360 nan 0.000 0.478 337 Y N -1.065 119.161 120.300 -0.124 0.000 2.470 337 Y HA 0.175 4.665 4.550 -0.100 0.000 0.284 337 Y C 0.218 176.234 175.900 0.193 0.000 1.188 337 Y CA -0.163 57.906 58.100 -0.052 0.000 1.269 337 Y CB 0.786 39.065 38.460 -0.302 0.000 1.094 337 Y HN -0.042 nan 8.280 nan 0.000 0.518 338 C N 1.092 120.575 119.300 0.305 0.000 2.931 338 C HA 0.101 4.502 4.460 -0.099 0.000 0.380 338 C C -1.119 174.216 174.990 0.575 0.000 0.876 338 C CA -1.149 58.114 59.018 0.408 0.000 1.188 338 C CB -1.112 26.863 27.740 0.392 0.000 1.500 338 C HN 0.572 nan 8.230 nan 0.000 0.597 339 W N 4.174 125.549 121.300 0.124 0.000 2.520 339 W HA 0.428 5.028 4.660 -0.100 0.000 0.323 339 W C -0.717 175.550 176.519 -0.419 0.000 1.062 339 W CA -0.020 57.244 57.345 -0.136 0.000 1.215 339 W CB 1.281 30.529 29.460 -0.353 0.000 1.340 339 W HN 0.576 nan 8.180 nan 0.000 0.516 340 D N 4.296 123.766 120.400 -1.549 0.000 2.380 340 D HA 0.047 4.627 4.640 -0.099 0.000 0.230 340 D C 0.505 176.058 176.300 -1.245 0.000 1.154 340 D CA -0.048 52.989 54.000 -1.604 0.000 0.859 340 D CB 0.456 40.219 40.800 -1.729 0.000 1.045 340 D HN 0.384 nan 8.370 nan 0.000 0.495 341 Y N 1.532 121.428 120.300 -0.672 0.000 2.574 341 Y HA -0.112 4.377 4.550 -0.100 0.000 0.294 341 Y C 1.521 177.269 175.900 -0.254 0.000 1.142 341 Y CA 0.865 58.778 58.100 -0.312 0.000 1.314 341 Y CB 0.211 38.546 38.460 -0.209 0.000 0.991 341 Y HN 0.626 nan 8.280 nan 0.000 0.555 342 H N -1.594 117.406 119.070 -0.116 0.000 2.551 342 H HA 0.081 4.578 4.556 -0.099 0.000 0.271 342 H C 1.192 176.394 175.328 -0.209 0.000 0.984 342 H CA -0.248 55.736 56.048 -0.106 0.000 1.164 342 H CB 0.371 30.086 29.762 -0.078 0.000 1.437 342 H HN 0.239 nan 8.280 nan 0.000 0.550 343 I N 0.310 120.726 120.570 -0.257 0.000 3.684 343 I HA 0.117 4.228 4.170 -0.099 0.000 0.304 343 I C 1.714 177.843 176.117 0.020 0.000 1.278 343 I CA 0.909 62.047 61.300 -0.271 0.000 1.272 343 I CB -0.663 37.002 38.000 -0.558 0.000 1.029 343 I HN 0.519 nan 8.210 nan 0.000 0.458 344 G N 2.179 111.064 108.800 0.142 0.000 3.138 344 G HA2 -0.223 3.678 3.960 -0.099 0.000 0.247 344 G HA3 -0.223 3.678 3.960 -0.099 0.000 0.247 344 G C 0.057 175.245 174.900 0.479 0.000 1.642 344 G CA 0.072 45.338 45.100 0.276 0.000 1.087 344 G HN 0.355 nan 8.290 nan 0.000 0.558 345 L N -3.011 118.488 121.223 0.460 0.000 3.182 345 L HA 0.369 4.649 4.340 -0.099 0.000 0.383 345 L C -2.558 174.397 176.870 0.141 0.000 1.187 345 L CA -0.351 54.660 54.840 0.286 0.000 1.073 345 L CB -1.130 41.070 42.059 0.236 0.000 1.181 345 L HN 0.524 nan 8.230 nan 0.000 0.526 346 P HA 0.292 nan 4.420 nan 0.000 0.266 346 P C 1.513 178.834 177.300 0.036 0.000 1.215 346 P CA 0.884 64.059 63.100 0.124 0.000 0.763 346 P CB 1.572 33.402 31.700 0.216 0.000 0.806 347 A N 4.541 127.378 122.820 0.029 0.000 1.813 347 A HA -0.345 3.916 4.320 -0.099 0.000 0.282 347 A C 1.917 179.492 177.584 -0.015 0.000 2.939 347 A CA 2.610 54.650 52.037 0.005 0.000 0.824 347 A CB -1.747 17.260 19.000 0.012 0.000 0.815 347 A HN 0.542 nan 8.150 nan 0.000 0.565 348 D N -0.965 119.443 120.400 0.013 0.000 2.393 348 D HA -0.064 4.516 4.640 -0.099 0.000 0.220 348 D C 0.132 176.428 176.300 -0.007 0.000 0.974 348 D CA 0.718 54.726 54.000 0.014 0.000 0.931 348 D CB -0.130 40.767 40.800 0.161 0.000 0.889 348 D HN 0.378 nan 8.370 nan 0.000 0.512 349 I N 1.043 121.521 120.570 -0.154 0.000 2.503 349 I HA 0.100 4.211 4.170 -0.099 0.000 0.277 349 I C 1.156 177.140 176.117 -0.222 0.000 1.078 349 I CA -0.387 60.700 61.300 -0.355 0.000 1.184 349 I CB 1.400 38.839 38.000 -0.936 0.000 1.353 349 I HN -0.316 nan 8.210 nan 0.000 0.490 350 K N 2.496 122.832 120.400 -0.107 0.000 2.202 350 K HA 0.240 4.501 4.320 -0.099 0.000 0.201 350 K C 0.117 176.681 176.600 -0.060 0.000 1.051 350 K CA 0.611 56.863 56.287 -0.059 0.000 0.977 350 K CB 0.567 33.058 32.500 -0.015 0.000 0.792 350 K HN 0.295 nan 8.250 nan 0.000 0.469 351 L N 0.676 121.849 121.223 -0.084 0.000 2.438 351 L HA 0.310 4.590 4.340 -0.099 0.000 0.270 351 L C -1.328 175.442 176.870 -0.165 0.000 0.972 351 L CA -0.772 54.017 54.840 -0.085 0.000 0.831 351 L CB 2.068 44.101 42.059 -0.043 0.000 1.273 351 L HN -0.290 nan 8.230 nan 0.000 0.405 352 V N 6.194 126.031 119.914 -0.129 0.000 2.389 352 V HA 0.232 4.293 4.120 -0.099 0.000 0.264 352 V C 0.914 176.940 176.094 -0.113 0.000 1.049 352 V CA -0.368 61.837 62.300 -0.159 0.000 0.932 352 V CB 0.622 32.375 31.823 -0.116 0.000 1.011 352 V HN 0.779 nan 8.190 nan 0.000 0.475 353 K N 3.420 123.700 120.400 -0.200 0.000 2.044 353 K HA 0.192 4.453 4.320 -0.099 0.000 0.204 353 K C 0.553 177.249 176.600 0.159 0.000 1.049 353 K CA 1.144 57.375 56.287 -0.094 0.000 0.945 353 K CB 0.140 32.387 32.500 -0.423 0.000 0.724 353 K HN 0.628 nan 8.250 nan 0.000 0.440 354 M N -0.270 119.414 119.600 0.140 0.000 2.619 354 M HA 0.312 4.733 4.480 -0.099 0.000 0.297 354 M C -1.625 174.744 176.300 0.114 0.000 1.229 354 M CA -0.483 54.871 55.300 0.090 0.000 0.860 354 M CB 2.403 35.002 32.600 -0.001 0.000 1.741 354 M HN 0.104 nan 8.290 nan 0.000 0.462 355 S N 0.975 116.750 115.700 0.126 0.000 2.556 355 S HA 0.698 5.109 4.470 -0.099 0.000 0.271 355 S C -1.660 173.140 174.600 0.334 0.000 1.135 355 S CA -0.940 57.387 58.200 0.212 0.000 0.858 355 S CB 0.753 64.020 63.200 0.111 0.000 1.114 355 S HN 0.679 nan 8.310 nan 0.000 0.468 356 W N 2.159 123.441 121.300 -0.030 0.000 2.093 356 W HA 0.482 5.083 4.660 -0.098 0.000 0.352 356 W C 0.744 177.269 176.519 0.010 0.000 1.294 356 W CA -0.722 56.605 57.345 -0.030 0.000 1.290 356 W CB -0.134 29.312 29.460 -0.024 0.000 1.149 356 W HN 0.918 nan 8.180 nan 0.000 0.606 357 Q N -0.228 119.708 119.800 0.227 0.000 2.416 357 Q HA 0.518 4.799 4.340 -0.099 0.000 0.279 357 Q C 0.355 176.523 176.000 0.279 0.000 1.101 357 Q CA -0.953 54.985 55.803 0.225 0.000 0.830 357 Q CB 1.560 30.440 28.738 0.237 0.000 1.402 357 Q HN 0.522 nan 8.270 nan 0.000 0.445 358 T N 0.000 114.724 114.554 0.284 0.000 3.816 358 T HA 0.000 4.291 4.350 -0.099 0.000 0.228 358 T CA 0.000 62.259 62.100 0.265 0.000 1.349 358 T CB 0.000 68.991 68.868 0.204 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658