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 3nro_1_A DATA FIRST_RESID 68 DATA SEQUENCE EKKKPFSVLL XGSXXXXXXX XGRADTIILA TANKQQNAVE XVSIPRDTKV DATA SEQUENCE DYGNGDIGKI NASYSNGGPS GTVSAVEKLX PGVPVDYFIS INXEGFKDLV DATA SEQUENCE DAVGGITVYN DIDLTEVNSK FVKGNITLNG TEALQYVRIR HEDPRGDFGR DATA SEQUENCE QDRQRDVIIG IANKVXXXXX XXXXXSIXKA VGDNFQTNXT LTDITSXAAN DATA SEQUENCE YSSVLKNVDS QELKGEGEXI YSESYGFDLY YFAPDKTDLE RIITXFKKSL DATA SEQUENCE DIT 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 68 E HA 0.000 nan 4.350 nan 0.000 0.291 68 E C 0.000 176.601 176.600 0.001 0.000 1.382 68 E CA 0.000 56.416 56.400 0.027 0.000 0.976 68 E CB 0.000 29.704 29.700 0.008 0.000 0.812 69 K N 2.377 122.788 120.400 0.018 0.000 2.668 69 K HA 0.096 4.416 4.320 -0.001 0.000 0.204 69 K C -0.259 176.340 176.600 -0.002 0.000 1.016 69 K CA 0.321 56.609 56.287 0.003 0.000 1.131 69 K CB -0.213 32.298 32.500 0.018 0.000 0.891 69 K HN 0.089 nan 8.250 nan 0.000 0.499 70 K N 0.757 121.137 120.400 -0.033 0.000 3.096 70 K HA -0.210 4.110 4.320 -0.001 0.000 0.266 70 K C -0.373 176.309 176.600 0.136 0.000 1.043 70 K CA 0.594 56.816 56.287 -0.108 0.000 0.758 70 K CB -1.061 31.323 32.500 -0.193 0.000 1.260 70 K HN 0.176 nan 8.250 nan 0.000 0.481 71 K N 1.562 122.113 120.400 0.252 0.000 2.211 71 K HA 0.255 4.575 4.320 -0.001 0.000 0.275 71 K C -2.578 174.225 176.600 0.337 0.000 1.024 71 K CA -2.121 54.304 56.287 0.229 0.000 0.887 71 K CB 1.003 33.591 32.500 0.148 0.000 1.084 71 K HN -0.245 nan 8.250 nan 0.000 0.463 72 P HA -0.075 nan 4.420 nan 0.000 0.261 72 P C -0.827 176.655 177.300 0.303 0.000 1.173 72 P CA 0.312 63.585 63.100 0.287 0.000 0.760 72 P CB 0.136 31.933 31.700 0.161 0.000 0.783 73 F N 0.211 120.144 119.950 -0.029 0.000 2.900 73 F HA 0.860 5.387 4.527 -0.001 0.000 0.375 73 F C -0.377 175.385 175.800 -0.063 0.000 1.258 73 F CA -1.424 56.563 58.000 -0.022 0.000 1.094 73 F CB 0.359 39.374 39.000 0.025 0.000 1.505 73 F HN 0.301 nan 8.300 nan 0.000 0.510 74 S N 0.175 115.795 115.700 -0.134 0.000 2.579 74 S HA 0.780 5.249 4.470 -0.001 0.000 0.272 74 S C -1.816 172.739 174.600 -0.075 0.000 1.141 74 S CA -0.408 57.605 58.200 -0.311 0.000 0.843 74 S CB 1.353 64.413 63.200 -0.233 0.000 1.122 74 S HN 1.772 nan 8.310 nan 0.000 0.468 75 V N 1.851 121.676 119.914 -0.148 0.000 2.851 75 V HA 0.742 4.862 4.120 -0.001 0.000 0.307 75 V C -1.949 174.147 176.094 0.003 0.000 1.129 75 V CA -0.865 61.455 62.300 0.034 0.000 0.932 75 V CB 1.826 33.661 31.823 0.020 0.000 1.024 75 V HN 1.108 nan 8.190 nan 0.000 0.426 76 L N 7.347 128.627 121.223 0.096 0.000 2.283 76 L HA 0.607 4.946 4.340 -0.001 0.000 0.281 76 L C -0.497 176.432 176.870 0.098 0.000 1.033 76 L CA 0.249 55.136 54.840 0.079 0.000 0.848 76 L CB 0.549 42.665 42.059 0.095 0.000 1.226 76 L HN 0.692 nan 8.230 nan 0.000 0.429 90 R N -1.481 119.022 120.500 0.004 0.000 2.764 90 R HA 0.774 5.113 4.340 -0.001 0.000 0.276 90 R C -1.210 175.089 176.300 -0.002 0.000 1.021 90 R CA -0.713 55.390 56.100 0.005 0.000 0.870 90 R CB 1.072 31.380 30.300 0.014 0.000 1.293 90 R HN 1.618 nan 8.270 nan 0.000 0.469 91 A N 0.743 123.563 122.820 -0.001 0.000 2.316 91 A HA 0.340 4.659 4.320 -0.001 0.000 0.324 91 A C -0.464 177.112 177.584 -0.014 0.000 1.375 91 A CA -0.757 51.273 52.037 -0.012 0.000 0.882 91 A CB 0.453 19.443 19.000 -0.017 0.000 1.152 91 A HN 0.711 nan 8.150 nan 0.000 0.512 92 D N 1.384 121.769 120.400 -0.026 0.000 2.355 92 D HA 0.026 4.666 4.640 -0.001 0.000 0.218 92 D C -0.210 176.061 176.300 -0.050 0.000 1.004 92 D CA 1.157 55.136 54.000 -0.035 0.000 0.880 92 D CB 0.551 41.325 40.800 -0.043 0.000 0.911 92 D HN 0.453 nan 8.370 nan 0.000 0.528 93 T N 1.313 115.835 114.554 -0.053 0.000 2.965 93 T HA 0.476 4.825 4.350 -0.001 0.000 0.306 93 T C 0.034 174.708 174.700 -0.043 0.000 0.991 93 T CA -0.446 61.617 62.100 -0.062 0.000 1.001 93 T CB 1.611 70.423 68.868 -0.093 0.000 0.984 93 T HN -0.115 nan 8.240 nan 0.000 0.446 94 I N 4.051 124.602 120.570 -0.030 0.000 2.447 94 I HA 0.550 4.720 4.170 -0.001 0.000 0.287 94 I C -1.106 175.012 176.117 0.001 0.000 1.023 94 I CA -0.957 60.335 61.300 -0.014 0.000 1.083 94 I CB 1.719 39.714 38.000 -0.009 0.000 1.245 94 I HN 0.444 nan 8.210 nan 0.000 0.434 95 I N 6.811 127.387 120.570 0.010 0.000 2.478 95 I HA 0.360 4.530 4.170 -0.001 0.000 0.287 95 I C -0.646 175.495 176.117 0.040 0.000 1.042 95 I CA -0.184 61.134 61.300 0.029 0.000 1.067 95 I CB 2.135 40.143 38.000 0.015 0.000 1.233 95 I HN 0.441 nan 8.210 nan 0.000 0.431 96 L N 6.120 127.393 121.223 0.083 0.000 2.272 96 L HA 0.849 5.189 4.340 -0.001 0.000 0.289 96 L C -0.355 176.516 176.870 0.001 0.000 1.032 96 L CA -0.334 54.526 54.840 0.033 0.000 0.810 96 L CB 0.960 43.080 42.059 0.102 0.000 1.205 96 L HN 0.769 nan 8.230 nan 0.000 0.422 97 A N 2.699 125.440 122.820 -0.132 0.000 2.343 97 A HA 0.750 5.070 4.320 -0.001 0.000 0.316 97 A C -0.414 176.948 177.584 -0.369 0.000 1.104 97 A CA -0.438 51.496 52.037 -0.171 0.000 0.768 97 A CB 1.540 20.475 19.000 -0.107 0.000 1.213 97 A HN 0.623 nan 8.150 nan 0.000 0.456 98 T N -0.348 113.966 114.554 -0.399 0.000 2.841 98 T HA 0.759 5.109 4.350 -0.001 0.000 0.285 98 T C -0.324 174.149 174.700 -0.378 0.000 0.991 98 T CA -0.022 61.784 62.100 -0.491 0.000 0.966 98 T CB 1.419 70.003 68.868 -0.473 0.000 0.962 98 T HN 1.614 nan 8.240 nan 0.000 0.438 99 A N 3.084 125.545 122.820 -0.599 0.000 2.325 99 A HA 0.778 5.097 4.320 -0.001 0.000 0.333 99 A C -0.041 177.495 177.584 -0.079 0.000 1.155 99 A CA -0.987 50.847 52.037 -0.338 0.000 0.814 99 A CB 0.782 19.524 19.000 -0.429 0.000 1.206 99 A HN 1.026 nan 8.150 nan 0.000 0.482 100 N N 1.734 120.489 118.700 0.093 0.000 2.571 100 N HA 0.124 4.864 4.740 -0.001 0.000 0.286 100 N C 0.044 175.691 175.510 0.228 0.000 1.138 100 N CA -0.464 52.704 53.050 0.197 0.000 0.859 100 N CB 1.343 39.901 38.487 0.119 0.000 1.414 100 N HN 0.484 nan 8.380 nan 0.000 0.529 101 K N 2.638 123.237 120.400 0.332 0.000 2.103 101 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 101 K C 1.518 178.170 176.600 0.087 0.000 1.048 101 K CA 2.009 58.397 56.287 0.169 0.000 0.930 101 K CB 0.086 32.571 32.500 -0.025 0.000 0.716 101 K HN 0.562 nan 8.250 nan 0.000 0.444 102 Q N 0.529 120.382 119.800 0.088 0.000 1.967 102 Q HA -0.174 4.165 4.340 -0.001 0.000 0.210 102 Q C 1.986 178.019 176.000 0.054 0.000 1.005 102 Q CA 2.291 58.129 55.803 0.058 0.000 0.862 102 Q CB -0.272 28.503 28.738 0.061 0.000 0.939 102 Q HN 0.471 nan 8.270 nan 0.000 0.417 103 Q N 0.156 119.995 119.800 0.064 0.000 2.482 103 Q HA 0.027 4.366 4.340 -0.001 0.000 0.209 103 Q C -0.430 175.604 176.000 0.057 0.000 0.961 103 Q CA -0.019 55.817 55.803 0.055 0.000 0.945 103 Q CB -0.120 28.652 28.738 0.056 0.000 1.012 103 Q HN 0.369 nan 8.270 nan 0.000 0.515 104 N N 0.511 119.253 118.700 0.070 0.000 2.666 104 N HA -0.239 4.500 4.740 -0.001 0.000 0.274 104 N C -1.573 173.977 175.510 0.066 0.000 1.043 104 N CA 0.695 53.789 53.050 0.073 0.000 0.782 104 N CB -0.557 37.961 38.487 0.051 0.000 0.912 104 N HN 0.415 nan 8.380 nan 0.000 0.556 105 A N -0.084 122.779 122.820 0.072 0.000 2.601 105 A HA 0.689 5.008 4.320 -0.001 0.000 0.291 105 A C -1.186 176.425 177.584 0.045 0.000 1.075 105 A CA -0.570 51.500 52.037 0.056 0.000 0.671 105 A CB 1.568 20.598 19.000 0.051 0.000 1.277 105 A HN 0.257 nan 8.150 nan 0.000 0.417 106 V N 1.973 121.907 119.914 0.034 0.000 2.444 106 V HA 0.548 4.667 4.120 -0.001 0.000 0.294 106 V C -0.410 175.710 176.094 0.042 0.000 1.022 106 V CA -0.558 61.747 62.300 0.008 0.000 0.850 106 V CB 1.333 33.153 31.823 -0.004 0.000 0.992 106 V HN 0.898 nan 8.190 nan 0.000 0.426 110 S N 4.832 120.557 115.700 0.042 0.000 2.457 110 S HA 0.702 5.171 4.470 -0.001 0.000 0.289 110 S C -0.599 174.016 174.600 0.026 0.000 1.163 110 S CA -0.613 57.600 58.200 0.023 0.000 1.078 110 S CB 0.422 63.616 63.200 -0.011 0.000 0.987 110 S HN 0.486 nan 8.310 nan 0.000 0.482 111 I N 6.213 126.800 120.570 0.028 0.000 2.304 111 I HA 0.357 4.527 4.170 -0.001 0.000 0.291 111 I C -2.249 173.872 176.117 0.007 0.000 1.018 111 I CA -2.809 58.516 61.300 0.041 0.000 1.260 111 I CB 0.464 38.490 38.000 0.044 0.000 1.390 111 I HN 0.429 nan 8.210 nan 0.000 0.475 112 P HA -0.013 nan 4.420 nan 0.000 0.261 112 P C 1.087 178.365 177.300 -0.037 0.000 1.173 112 P CA 0.042 63.061 63.100 -0.134 0.000 0.760 112 P CB 0.402 31.840 31.700 -0.436 0.000 0.783 113 R N 3.972 124.446 120.500 -0.043 0.000 2.117 113 R HA -0.205 4.135 4.340 -0.001 0.000 0.243 113 R C 0.446 176.772 176.300 0.043 0.000 1.143 113 R CA 1.910 58.009 56.100 -0.001 0.000 0.968 113 R CB -0.756 29.534 30.300 -0.016 0.000 0.863 113 R HN 0.400 nan 8.270 nan 0.000 0.444 114 D N 0.980 121.419 120.400 0.065 0.000 2.349 114 D HA 0.009 4.649 4.640 -0.001 0.000 0.224 114 D C -0.033 176.365 176.300 0.164 0.000 1.029 114 D CA 0.455 54.517 54.000 0.102 0.000 0.879 114 D CB 0.049 40.948 40.800 0.165 0.000 0.906 114 D HN 0.224 nan 8.370 nan 0.000 0.528 115 T N 1.854 116.534 114.554 0.210 0.000 2.897 115 T HA -0.138 4.211 4.350 -0.001 0.000 0.304 115 T C 0.480 175.292 174.700 0.187 0.000 1.051 115 T CA 0.706 62.965 62.100 0.265 0.000 1.132 115 T CB 0.860 69.852 68.868 0.206 0.000 1.066 115 T HN 0.097 nan 8.240 nan 0.000 0.518 116 K N 2.100 122.588 120.400 0.147 0.000 2.156 116 K HA 0.585 4.904 4.320 -0.001 0.000 0.271 116 K C -1.055 175.562 176.600 0.028 0.000 0.995 116 K CA -0.796 55.558 56.287 0.112 0.000 0.890 116 K CB 1.167 33.681 32.500 0.023 0.000 1.073 116 K HN 0.367 nan 8.250 nan 0.000 0.454 117 V N 3.541 123.469 119.914 0.023 0.000 2.531 117 V HA 0.214 4.334 4.120 -0.001 0.000 0.301 117 V C -1.546 174.571 176.094 0.038 0.000 1.034 117 V CA -0.759 61.524 62.300 -0.028 0.000 0.865 117 V CB 1.673 33.384 31.823 -0.185 0.000 0.995 117 V HN 0.973 nan 8.190 nan 0.000 0.424 118 D N 5.566 125.985 120.400 0.032 0.000 2.374 118 D HA 0.255 4.894 4.640 -0.001 0.000 0.240 118 D C -1.131 175.257 176.300 0.146 0.000 1.229 118 D CA 0.421 54.457 54.000 0.059 0.000 0.895 118 D CB 0.169 40.977 40.800 0.014 0.000 1.046 118 D HN 0.602 nan 8.370 nan 0.000 0.498 119 Y N 3.515 123.843 120.300 0.047 0.000 2.330 119 Y HA 0.523 5.072 4.550 -0.001 0.000 0.324 119 Y C -0.134 175.811 175.900 0.074 0.000 1.093 119 Y CA 0.173 58.316 58.100 0.073 0.000 1.103 119 Y CB 1.041 39.584 38.460 0.138 0.000 1.183 119 Y HN 0.627 nan 8.280 nan 0.000 0.433 120 G N 3.792 112.264 108.800 -0.545 0.000 2.423 120 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.684 120 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.684 120 G C -1.185 173.586 174.900 -0.215 0.000 1.309 120 G CA -0.764 44.051 45.100 -0.474 0.000 0.950 120 G HN 0.835 nan 8.290 nan 0.000 0.587 121 N N 1.158 119.758 118.700 -0.166 0.000 3.111 121 N HA 0.393 5.133 4.740 -0.001 0.000 0.302 121 N C 1.362 176.829 175.510 -0.072 0.000 1.317 121 N CA 0.754 53.744 53.050 -0.100 0.000 1.151 121 N CB 0.170 38.607 38.487 -0.084 0.000 1.456 121 N HN 1.774 nan 8.380 nan 0.000 0.547 122 G N 0.466 109.225 108.800 -0.068 0.000 2.296 122 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.188 122 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.188 122 G C -0.196 174.682 174.900 -0.037 0.000 1.000 122 G CA -0.690 44.383 45.100 -0.046 0.000 0.672 122 G HN 0.451 nan 8.290 nan 0.000 0.483 123 D N 1.257 121.631 120.400 -0.042 0.000 2.458 123 D HA 0.474 5.114 4.640 -0.001 0.000 0.243 123 D C 0.420 176.745 176.300 0.042 0.000 1.146 123 D CA 0.513 54.511 54.000 -0.004 0.000 0.877 123 D CB 0.287 41.081 40.800 -0.010 0.000 1.176 123 D HN 0.150 nan 8.370 nan 0.000 0.461 124 I N 2.034 122.632 120.570 0.046 0.000 2.802 124 I HA 0.725 4.894 4.170 -0.001 0.000 0.298 124 I C 0.504 176.689 176.117 0.112 0.000 1.176 124 I CA -0.525 60.799 61.300 0.040 0.000 1.025 124 I CB 1.489 39.417 38.000 -0.120 0.000 1.243 124 I HN 0.550 nan 8.210 nan 0.000 0.424 125 G N 4.328 113.262 108.800 0.225 0.000 2.489 125 G HA2 0.322 4.281 3.960 -0.001 0.000 0.291 125 G HA3 0.322 4.281 3.960 -0.001 0.000 0.291 125 G C -1.553 173.655 174.900 0.514 0.000 1.487 125 G CA -0.886 44.463 45.100 0.414 0.000 0.795 125 G HN 0.455 nan 8.290 nan 0.000 0.513 126 K N 0.984 121.681 120.400 0.494 0.000 2.237 126 K HA 0.292 4.611 4.320 -0.001 0.000 0.270 126 K C 1.119 177.911 176.600 0.319 0.000 1.015 126 K CA -0.725 55.756 56.287 0.324 0.000 0.949 126 K CB 1.629 34.206 32.500 0.127 0.000 0.976 126 K HN 0.293 nan 8.250 nan 0.000 0.472 127 I N 1.664 122.349 120.570 0.191 0.000 2.286 127 I HA -0.311 3.859 4.170 -0.001 0.000 0.248 127 I C 2.130 178.340 176.117 0.154 0.000 1.115 127 I CA 1.387 62.757 61.300 0.118 0.000 1.392 127 I CB -1.726 36.267 38.000 -0.012 0.000 1.065 127 I HN 0.777 nan 8.210 nan 0.000 0.418 128 N N 2.650 121.414 118.700 0.106 0.000 2.028 128 N HA -0.154 4.586 4.740 -0.001 0.000 0.194 128 N C 1.807 177.363 175.510 0.077 0.000 1.050 128 N CA 2.027 55.118 53.050 0.069 0.000 0.848 128 N CB -0.530 37.980 38.487 0.038 0.000 1.038 128 N HN 0.319 nan 8.380 nan 0.000 0.423 129 A N 0.842 123.710 122.820 0.080 0.000 1.843 129 A HA 0.106 4.425 4.320 -0.001 0.000 0.213 129 A C 2.512 180.129 177.584 0.055 0.000 1.239 129 A CA 1.490 53.562 52.037 0.058 0.000 0.606 129 A CB -0.991 18.038 19.000 0.048 0.000 0.903 129 A HN 0.401 nan 8.150 nan 0.000 0.455 130 S N -1.068 114.681 115.700 0.082 0.000 2.421 130 S HA -0.159 4.310 4.470 -0.001 0.000 0.239 130 S C 0.472 174.921 174.600 -0.253 0.000 1.054 130 S CA 1.535 59.724 58.200 -0.019 0.000 1.035 130 S CB -0.515 62.753 63.200 0.113 0.000 0.840 130 S HN 0.541 nan 8.310 nan 0.000 0.475 131 Y N -0.789 119.517 120.300 0.011 0.000 2.675 131 Y HA 0.516 5.066 4.550 -0.001 0.000 0.328 131 Y C 1.453 177.330 175.900 -0.040 0.000 1.092 131 Y CA -0.377 57.707 58.100 -0.027 0.000 1.190 131 Y CB 0.899 39.331 38.460 -0.046 0.000 1.350 131 Y HN -0.032 nan 8.280 nan 0.000 0.525 132 S N -0.079 115.678 115.700 0.095 0.000 3.127 132 S HA -0.277 4.193 4.470 -0.001 0.000 0.281 132 S C -0.436 174.154 174.600 -0.017 0.000 1.293 132 S CA 1.223 59.427 58.200 0.007 0.000 1.156 132 S CB -1.818 61.386 63.200 0.007 0.000 1.389 132 S HN 0.838 nan 8.310 nan 0.000 0.672 133 N N 0.603 119.285 118.700 -0.030 0.000 3.271 133 N HA 0.483 5.223 4.740 -0.001 0.000 0.303 133 N C 0.576 176.057 175.510 -0.047 0.000 1.415 133 N CA 0.284 53.310 53.050 -0.040 0.000 1.159 133 N CB 0.688 39.144 38.487 -0.052 0.000 1.432 133 N HN 0.473 nan 8.380 nan 0.000 0.521 134 G N 0.165 108.941 108.800 -0.040 0.000 4.718 134 G HA2 0.283 4.242 3.960 -0.001 0.000 0.221 134 G HA3 0.283 4.242 3.960 -0.001 0.000 0.221 134 G C 0.070 174.947 174.900 -0.039 0.000 0.720 134 G CA -0.043 45.035 45.100 -0.036 0.000 1.094 134 G HN 0.615 nan 8.290 nan 0.000 0.760 135 G N -0.303 108.470 108.800 -0.046 0.000 2.592 135 G HA2 0.275 4.234 3.960 -0.001 0.000 0.685 135 G HA3 0.275 4.234 3.960 -0.001 0.000 0.685 135 G C -1.557 173.270 174.900 -0.121 0.000 1.278 135 G CA -0.048 45.015 45.100 -0.061 0.000 0.822 135 G HN 0.091 nan 8.290 nan 0.000 0.652 136 P HA -0.130 nan 4.420 nan 0.000 0.218 136 P C 2.208 179.216 177.300 -0.486 0.000 1.146 136 P CA 2.190 65.118 63.100 -0.286 0.000 0.813 136 P CB 0.107 31.640 31.700 -0.278 0.000 0.778 137 S N -1.414 113.976 115.700 -0.516 0.000 2.440 137 S HA -0.111 4.358 4.470 -0.001 0.000 0.238 137 S C 2.203 176.647 174.600 -0.259 0.000 1.010 137 S CA 1.333 59.245 58.200 -0.480 0.000 0.972 137 S CB -1.748 61.306 63.200 -0.242 0.000 0.774 137 S HN 0.222 nan 8.310 nan 0.000 0.501 138 G N 1.382 110.076 108.800 -0.176 0.000 2.402 138 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.216 138 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.216 138 G C 1.456 176.318 174.900 -0.063 0.000 1.162 138 G CA 1.224 46.275 45.100 -0.081 0.000 0.777 138 G HN 0.554 nan 8.290 nan 0.000 0.539 139 T N 1.172 115.662 114.554 -0.106 0.000 2.746 139 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 139 T C 2.577 177.186 174.700 -0.151 0.000 1.039 139 T CA 1.263 63.302 62.100 -0.102 0.000 1.142 139 T CB -0.272 68.530 68.868 -0.110 0.000 0.866 139 T HN 0.077 nan 8.240 nan 0.000 0.444 140 V N 1.854 121.647 119.914 -0.201 0.000 2.287 140 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 140 V C 2.694 178.705 176.094 -0.137 0.000 1.053 140 V CA 2.056 64.257 62.300 -0.164 0.000 1.027 140 V CB -1.018 30.690 31.823 -0.191 0.000 0.646 140 V HN 0.463 nan 8.190 nan 0.000 0.447 141 S N 0.654 116.266 115.700 -0.146 0.000 2.359 141 S HA -0.195 4.274 4.470 -0.001 0.000 0.224 141 S C 2.236 176.702 174.600 -0.223 0.000 1.035 141 S CA 1.474 59.581 58.200 -0.155 0.000 1.018 141 S CB -0.636 62.472 63.200 -0.152 0.000 0.876 141 S HN 0.671 nan 8.310 nan 0.000 0.448 142 A N 1.086 123.735 122.820 -0.285 0.000 1.933 142 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 142 A C 2.300 179.701 177.584 -0.305 0.000 1.175 142 A CA 1.408 53.139 52.037 -0.510 0.000 0.628 142 A CB -0.772 17.764 19.000 -0.774 0.000 0.814 142 A HN 0.362 nan 8.150 nan 0.000 0.444 143 V N -0.012 119.788 119.914 -0.190 0.000 2.667 143 V HA -0.182 3.937 4.120 -0.001 0.000 0.252 143 V C 2.173 178.224 176.094 -0.073 0.000 1.065 143 V CA 1.940 64.177 62.300 -0.104 0.000 1.083 143 V CB -0.683 31.101 31.823 -0.066 0.000 0.692 143 V HN 0.632 nan 8.190 nan 0.000 0.468 144 E N -0.439 119.708 120.200 -0.089 0.000 2.285 144 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 144 E C 2.089 178.659 176.600 -0.049 0.000 0.997 144 E CA 0.416 56.783 56.400 -0.054 0.000 0.845 144 E CB 0.057 29.724 29.700 -0.054 0.000 0.782 144 E HN 0.414 nan 8.360 nan 0.000 0.491 145 K N 0.562 120.908 120.400 -0.089 0.000 2.098 145 K HA 0.019 4.338 4.320 -0.001 0.000 0.203 145 K C 1.316 177.891 176.600 -0.041 0.000 1.051 145 K CA 0.079 56.334 56.287 -0.054 0.000 0.957 145 K CB -0.521 31.929 32.500 -0.084 0.000 0.738 145 K HN 0.068 nan 8.250 nan 0.000 0.447 149 G N 1.850 110.668 108.800 0.031 0.000 2.545 149 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.217 149 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.217 149 G C 0.643 175.565 174.900 0.037 0.000 1.218 149 G CA 1.503 46.624 45.100 0.035 0.000 0.787 149 G HN 0.307 nan 8.290 nan 0.000 0.571 150 V N 3.753 123.701 119.914 0.057 0.000 2.539 150 V HA 0.173 4.293 4.120 -0.001 0.000 0.300 150 V C -1.553 174.542 176.094 0.001 0.000 1.019 150 V CA -0.817 61.508 62.300 0.042 0.000 1.160 150 V CB 0.392 32.272 31.823 0.095 0.000 0.901 150 V HN 0.347 nan 8.190 nan 0.000 0.481 151 P HA 0.389 nan 4.420 nan 0.000 0.300 151 P C -0.872 176.402 177.300 -0.044 0.000 1.326 151 P CA -0.506 62.579 63.100 -0.024 0.000 0.844 151 P CB 1.865 33.557 31.700 -0.013 0.000 0.992 152 V N 3.900 123.792 119.914 -0.036 0.000 2.339 152 V HA 0.050 4.169 4.120 -0.001 0.000 0.261 152 V C 1.057 177.141 176.094 -0.018 0.000 1.058 152 V CA 0.153 62.439 62.300 -0.024 0.000 0.897 152 V CB 0.269 32.091 31.823 -0.002 0.000 1.052 152 V HN 0.461 nan 8.190 nan 0.000 0.480 153 D N 2.884 123.276 120.400 -0.013 0.000 2.117 153 D HA -0.016 4.623 4.640 -0.001 0.000 0.198 153 D C 0.175 176.201 176.300 -0.458 0.000 0.982 153 D CA 1.873 55.773 54.000 -0.166 0.000 0.828 153 D CB 0.125 40.961 40.800 0.060 0.000 0.967 153 D HN 0.611 nan 8.370 nan 0.000 0.464 154 Y N -1.862 118.493 120.300 0.092 0.000 2.705 154 Y HA 0.476 5.026 4.550 -0.001 0.000 0.332 154 Y C -0.847 175.126 175.900 0.123 0.000 1.157 154 Y CA -1.612 56.507 58.100 0.031 0.000 1.091 154 Y CB 1.625 40.096 38.460 0.018 0.000 1.301 154 Y HN -0.193 nan 8.280 nan 0.000 0.488 155 F N -0.775 119.272 119.950 0.162 0.000 2.690 155 F HA 0.758 5.284 4.527 -0.001 0.000 0.311 155 F C -2.379 173.416 175.800 -0.008 0.000 1.111 155 F CA -1.595 56.432 58.000 0.044 0.000 1.003 155 F CB 0.687 39.686 39.000 -0.003 0.000 1.283 155 F HN 0.253 nan 8.300 nan 0.000 0.442 156 I N 3.143 123.830 120.570 0.195 0.000 2.478 156 I HA 0.558 4.728 4.170 -0.001 0.000 0.287 156 I C -0.925 175.218 176.117 0.043 0.000 1.042 156 I CA -0.857 60.446 61.300 0.004 0.000 1.067 156 I CB 2.493 40.468 38.000 -0.042 0.000 1.233 156 I HN 0.803 nan 8.210 nan 0.000 0.431 157 S N 7.547 123.236 115.700 -0.018 0.000 2.552 157 S HA 0.833 5.302 4.470 -0.001 0.000 0.314 157 S C -0.658 173.925 174.600 -0.030 0.000 1.099 157 S CA -0.658 57.541 58.200 -0.001 0.000 1.070 157 S CB 1.323 64.536 63.200 0.022 0.000 0.998 157 S HN 0.580 nan 8.310 nan 0.000 0.474 158 I N 0.914 121.507 120.570 0.040 0.000 2.740 158 I HA 0.637 4.806 4.170 -0.001 0.000 0.303 158 I C -0.353 175.822 176.117 0.096 0.000 1.044 158 I CA -1.299 60.076 61.300 0.124 0.000 1.064 158 I CB 1.962 40.122 38.000 0.267 0.000 1.249 158 I HN 0.832 nan 8.210 nan 0.000 0.433 162 G N 1.355 110.251 108.800 0.160 0.000 2.501 162 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 162 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 162 G C 1.265 176.290 174.900 0.210 0.000 1.114 162 G CA 1.088 46.289 45.100 0.168 0.000 0.757 162 G HN 0.205 nan 8.290 nan 0.000 0.559 163 F N 1.339 121.341 119.950 0.086 0.000 2.113 163 F HA 0.114 4.641 4.527 -0.001 0.000 0.297 163 F C 2.518 178.350 175.800 0.053 0.000 1.103 163 F CA 1.459 59.508 58.000 0.080 0.000 1.248 163 F CB -0.183 38.858 39.000 0.069 0.000 0.999 163 F HN 0.061 nan 8.300 nan 0.000 0.475 164 K N 0.196 120.553 120.400 -0.071 0.000 2.026 164 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 164 K C 1.632 178.140 176.600 -0.154 0.000 1.048 164 K CA 1.708 57.883 56.287 -0.187 0.000 0.929 164 K CB -0.358 32.135 32.500 -0.012 0.000 0.713 164 K HN 0.215 nan 8.250 nan 0.000 0.439 165 D N 0.599 120.958 120.400 -0.069 0.000 2.309 165 D HA -0.128 4.512 4.640 -0.001 0.000 0.212 165 D C 1.562 177.798 176.300 -0.107 0.000 0.968 165 D CA 0.693 54.653 54.000 -0.066 0.000 0.882 165 D CB 0.023 40.806 40.800 -0.028 0.000 0.918 165 D HN 0.063 nan 8.370 nan 0.000 0.503 166 L N -0.052 121.090 121.223 -0.135 0.000 2.446 166 L HA 0.021 4.360 4.340 -0.001 0.000 0.219 166 L C 1.668 178.422 176.870 -0.194 0.000 1.116 166 L CA 0.759 55.506 54.840 -0.156 0.000 0.844 166 L CB 0.341 42.347 42.059 -0.089 0.000 0.970 166 L HN -0.195 nan 8.230 nan 0.000 0.457 167 V N -0.921 118.834 119.914 -0.266 0.000 3.174 167 V HA -0.011 4.109 4.120 -0.001 0.000 0.254 167 V C 1.764 177.766 176.094 -0.153 0.000 1.120 167 V CA 1.028 63.178 62.300 -0.250 0.000 1.114 167 V CB -0.290 31.314 31.823 -0.364 0.000 0.756 167 V HN 0.356 nan 8.190 nan 0.000 0.467 168 D N 1.159 121.480 120.400 -0.131 0.000 2.202 168 D HA 0.025 4.664 4.640 -0.001 0.000 0.214 168 D C 2.261 178.515 176.300 -0.077 0.000 0.967 168 D CA 1.460 55.407 54.000 -0.088 0.000 0.871 168 D CB -0.095 40.662 40.800 -0.072 0.000 1.020 168 D HN 0.378 nan 8.370 nan 0.000 0.474 169 A N 1.044 123.812 122.820 -0.086 0.000 1.978 169 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 169 A C 2.271 179.808 177.584 -0.078 0.000 1.170 169 A CA 1.006 52.995 52.037 -0.080 0.000 0.636 169 A CB -0.623 18.319 19.000 -0.096 0.000 0.810 169 A HN 0.182 nan 8.150 nan 0.000 0.448 170 V N -0.599 119.263 119.914 -0.086 0.000 3.306 170 V HA 0.325 4.444 4.120 -0.001 0.000 0.264 170 V C 1.204 177.264 176.094 -0.057 0.000 1.149 170 V CA 1.365 63.622 62.300 -0.072 0.000 1.143 170 V CB -0.862 30.916 31.823 -0.075 0.000 0.767 170 V HN 1.427 nan 8.190 nan 0.000 0.476 171 G N -0.115 108.649 108.800 -0.059 0.000 2.545 171 G HA2 0.229 4.189 3.960 -0.001 0.000 0.279 171 G HA3 0.229 4.189 3.960 -0.001 0.000 0.279 171 G C 0.710 175.582 174.900 -0.046 0.000 1.131 171 G CA 0.124 45.195 45.100 -0.047 0.000 1.100 171 G HN 1.928 nan 8.290 nan 0.000 0.525 172 G N -0.795 107.971 108.800 -0.057 0.000 2.856 172 G HA2 0.192 4.151 3.960 -0.001 0.000 0.674 172 G HA3 0.192 4.151 3.960 -0.001 0.000 0.674 172 G C -0.355 174.513 174.900 -0.052 0.000 1.519 172 G CA -0.135 44.933 45.100 -0.053 0.000 0.940 172 G HN 1.385 nan 8.290 nan 0.000 0.564 173 I N 0.350 120.890 120.570 -0.051 0.000 2.545 173 I HA 0.563 4.732 4.170 -0.001 0.000 0.292 173 I C 0.538 176.631 176.117 -0.040 0.000 1.040 173 I CA -0.462 60.813 61.300 -0.043 0.000 1.068 173 I CB 1.797 39.769 38.000 -0.046 0.000 1.251 173 I HN 0.760 nan 8.210 nan 0.000 0.424 174 T N 6.225 120.764 114.554 -0.025 0.000 2.767 174 T HA 0.692 5.041 4.350 -0.001 0.000 0.284 174 T C -0.705 173.985 174.700 -0.016 0.000 0.973 174 T CA -0.380 61.708 62.100 -0.019 0.000 0.996 174 T CB 0.330 69.198 68.868 0.000 0.000 0.927 174 T HN 0.473 nan 8.240 nan 0.000 0.456 175 V N 3.820 123.707 119.914 -0.045 0.000 2.760 175 V HA 0.579 4.699 4.120 -0.001 0.000 0.309 175 V C -1.210 174.884 176.094 -0.000 0.000 1.077 175 V CA -1.357 60.919 62.300 -0.040 0.000 0.910 175 V CB 1.458 33.183 31.823 -0.164 0.000 1.008 175 V HN 0.823 nan 8.190 nan 0.000 0.424 176 Y N 4.217 124.494 120.300 -0.038 0.000 2.595 176 Y HA 0.485 5.035 4.550 -0.001 0.000 0.347 176 Y C 0.563 176.468 175.900 0.010 0.000 1.025 176 Y CA -0.658 57.435 58.100 -0.012 0.000 1.295 176 Y CB 0.439 38.904 38.460 0.008 0.000 1.147 176 Y HN 0.942 nan 8.280 nan 0.000 0.515 177 N N 4.376 122.851 118.700 -0.375 0.000 2.508 177 N HA -0.015 4.725 4.740 -0.001 0.000 0.253 177 N C 0.425 175.683 175.510 -0.420 0.000 1.145 177 N CA -0.167 52.732 53.050 -0.253 0.000 0.973 177 N CB 0.204 38.615 38.487 -0.126 0.000 1.305 177 N HN 0.671 nan 8.380 nan 0.000 0.506 178 D N 2.179 122.343 120.400 -0.393 0.000 2.378 178 D HA -0.108 4.531 4.640 -0.001 0.000 0.222 178 D C 0.515 176.756 176.300 -0.098 0.000 0.980 178 D CA 0.369 54.199 54.000 -0.284 0.000 0.907 178 D CB 0.294 41.084 40.800 -0.018 0.000 0.899 178 D HN 0.352 nan 8.370 nan 0.000 0.527 179 I N 1.463 121.998 120.570 -0.059 0.000 2.493 179 I HA 0.173 4.343 4.170 -0.001 0.000 0.298 179 I C -0.992 175.129 176.117 0.006 0.000 0.998 179 I CA -0.803 60.493 61.300 -0.007 0.000 1.137 179 I CB 1.963 39.970 38.000 0.013 0.000 1.310 179 I HN -0.276 nan 8.210 nan 0.000 0.445 180 D N 7.674 128.086 120.400 0.020 0.000 2.416 180 D HA 0.141 4.780 4.640 -0.001 0.000 0.240 180 D C -0.386 175.953 176.300 0.065 0.000 1.250 180 D CA 0.147 54.171 54.000 0.038 0.000 0.967 180 D CB -0.233 40.586 40.800 0.032 0.000 1.059 180 D HN 0.410 nan 8.370 nan 0.000 0.512 181 L N 4.294 125.581 121.223 0.106 0.000 2.657 181 L HA 0.182 4.522 4.340 -0.001 0.000 0.239 181 L C 1.343 178.334 176.870 0.203 0.000 1.215 181 L CA -0.648 54.280 54.840 0.147 0.000 1.161 181 L CB -0.230 41.924 42.059 0.159 0.000 1.436 181 L HN 0.430 nan 8.230 nan 0.000 0.414 182 T N -2.430 112.198 114.554 0.123 0.000 2.548 182 T HA -0.175 4.174 4.350 -0.001 0.000 0.390 182 T C 1.053 175.800 174.700 0.080 0.000 1.057 182 T CA 0.268 62.422 62.100 0.090 0.000 1.071 182 T CB 0.439 69.338 68.868 0.052 0.000 1.073 182 T HN 0.533 nan 8.240 nan 0.000 0.535 183 E N -0.107 120.108 120.200 0.025 0.000 2.517 183 E HA -0.029 4.320 4.350 -0.001 0.000 0.207 183 E C 1.846 178.451 176.600 0.009 0.000 1.144 183 E CA 0.403 56.794 56.400 -0.014 0.000 0.920 183 E CB -0.632 29.054 29.700 -0.024 0.000 0.867 183 E HN 0.518 nan 8.360 nan 0.000 0.580 184 V N 1.378 121.319 119.914 0.046 0.000 2.380 184 V HA -0.364 3.755 4.120 -0.001 0.000 0.251 184 V C 1.680 177.805 176.094 0.051 0.000 1.063 184 V CA 2.444 64.774 62.300 0.050 0.000 1.055 184 V CB -0.726 31.139 31.823 0.069 0.000 0.657 184 V HN 0.581 nan 8.190 nan 0.000 0.455 185 N N -1.739 117.005 118.700 0.073 0.000 2.529 185 N HA 0.145 4.885 4.740 -0.001 0.000 0.231 185 N C 0.780 176.270 175.510 -0.033 0.000 1.072 185 N CA 0.583 53.675 53.050 0.070 0.000 0.854 185 N CB 1.025 39.616 38.487 0.173 0.000 1.465 185 N HN 0.388 nan 8.380 nan 0.000 0.452 186 S N 0.234 115.840 115.700 -0.157 0.000 2.615 186 S HA 0.158 4.628 4.470 -0.001 0.000 0.269 186 S C -1.607 172.708 174.600 -0.475 0.000 1.161 186 S CA -0.788 57.112 58.200 -0.499 0.000 0.817 186 S CB 1.256 63.773 63.200 -1.138 0.000 1.131 186 S HN 0.201 nan 8.310 nan 0.000 0.467 187 K N 2.516 122.659 120.400 -0.429 0.000 2.715 187 K HA 0.153 4.473 4.320 -0.001 0.000 0.248 187 K C -0.984 175.513 176.600 -0.173 0.000 1.276 187 K CA 0.092 56.247 56.287 -0.220 0.000 1.209 187 K CB -1.575 30.837 32.500 -0.147 0.000 1.509 187 K HN 0.413 nan 8.250 nan 0.000 0.261 188 F N 1.267 121.229 119.950 0.019 0.000 2.669 188 F HA 0.088 4.614 4.527 -0.001 0.000 0.353 188 F C 1.005 176.808 175.800 0.004 0.000 1.192 188 F CA -1.485 56.526 58.000 0.018 0.000 1.317 188 F CB -0.320 38.731 39.000 0.084 0.000 1.652 188 F HN 0.074 nan 8.300 nan 0.000 0.608 189 V N 1.920 121.915 119.914 0.136 0.000 3.549 189 V HA -0.091 4.028 4.120 -0.001 0.000 0.300 189 V C 0.845 176.967 176.094 0.046 0.000 1.154 189 V CA -0.258 62.084 62.300 0.071 0.000 1.268 189 V CB 0.706 32.550 31.823 0.036 0.000 1.054 189 V HN 0.567 nan 8.190 nan 0.000 0.501 190 K N 2.546 122.952 120.400 0.010 0.000 2.168 190 K HA 0.547 4.866 4.320 -0.001 0.000 0.258 190 K C 0.344 176.885 176.600 -0.098 0.000 1.010 190 K CA 0.551 56.807 56.287 -0.051 0.000 0.929 190 K CB 0.602 33.081 32.500 -0.036 0.000 0.998 190 K HN 1.418 nan 8.250 nan 0.000 0.479 191 G N 2.057 110.692 108.800 -0.276 0.000 2.508 191 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 191 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 191 G C -1.076 173.701 174.900 -0.205 0.000 1.287 191 G CA -0.498 44.428 45.100 -0.290 0.000 0.916 191 G HN 0.740 nan 8.290 nan 0.000 0.574 192 N N 0.331 119.090 118.700 0.099 0.000 2.411 192 N HA 0.511 5.250 4.740 -0.001 0.000 0.259 192 N C -0.065 175.455 175.510 0.017 0.000 1.103 192 N CA 0.121 53.233 53.050 0.104 0.000 0.954 192 N CB 1.262 39.850 38.487 0.169 0.000 1.085 192 N HN 0.659 nan 8.380 nan 0.000 0.485 193 I N 2.411 122.957 120.570 -0.039 0.000 2.595 193 I HA 0.198 4.368 4.170 -0.001 0.000 0.275 193 I C -0.468 175.618 176.117 -0.052 0.000 1.092 193 I CA -0.396 60.887 61.300 -0.028 0.000 1.145 193 I CB 0.274 38.273 38.000 -0.002 0.000 1.276 193 I HN 0.387 nan 8.210 nan 0.000 0.497 194 T N 6.993 121.531 114.554 -0.026 0.000 2.939 194 T HA 0.225 4.575 4.350 -0.001 0.000 0.319 194 T C 0.144 174.830 174.700 -0.023 0.000 1.082 194 T CA 0.486 62.567 62.100 -0.031 0.000 1.133 194 T CB 0.437 69.295 68.868 -0.016 0.000 1.019 194 T HN 0.412 nan 8.240 nan 0.000 0.548 195 L N 1.900 123.103 121.223 -0.032 0.000 2.170 195 L HA 0.611 4.951 4.340 -0.001 0.000 0.247 195 L C 0.098 176.958 176.870 -0.017 0.000 1.078 195 L CA -1.340 53.500 54.840 -0.001 0.000 0.936 195 L CB 1.667 43.731 42.059 0.007 0.000 1.528 195 L HN 0.735 nan 8.230 nan 0.000 0.455 196 N N -1.529 117.168 118.700 -0.006 0.000 3.201 196 N HA 0.388 5.127 4.740 -0.001 0.000 0.344 196 N C 0.530 176.004 175.510 -0.059 0.000 1.465 196 N CA -0.141 52.887 53.050 -0.036 0.000 0.731 196 N CB 0.085 38.558 38.487 -0.023 0.000 1.677 196 N HN 0.491 nan 8.380 nan 0.000 0.631 197 G N -0.516 108.234 108.800 -0.083 0.000 2.639 197 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.216 197 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.216 197 G C 0.992 175.872 174.900 -0.035 0.000 1.267 197 G CA 2.045 47.072 45.100 -0.122 0.000 0.801 197 G HN 0.607 nan 8.290 nan 0.000 0.592 198 T N 1.001 115.567 114.554 0.020 0.000 2.746 198 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 198 T C 2.199 176.975 174.700 0.126 0.000 1.039 198 T CA 1.634 63.779 62.100 0.075 0.000 1.142 198 T CB -0.279 68.624 68.868 0.058 0.000 0.866 198 T HN 0.492 nan 8.240 nan 0.000 0.444 199 E N 1.154 121.424 120.200 0.118 0.000 2.130 199 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 199 E C 2.545 179.314 176.600 0.282 0.000 0.998 199 E CA 1.106 57.636 56.400 0.216 0.000 0.806 199 E CB -0.242 29.560 29.700 0.171 0.000 0.738 199 E HN 0.516 nan 8.360 nan 0.000 0.459 200 A N 1.197 124.122 122.820 0.174 0.000 1.898 200 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 200 A C 2.155 179.950 177.584 0.352 0.000 1.181 200 A CA 0.870 53.032 52.037 0.209 0.000 0.620 200 A CB -0.478 18.566 19.000 0.074 0.000 0.819 200 A HN 0.205 nan 8.150 nan 0.000 0.442 201 L N 0.032 121.477 121.223 0.370 0.000 2.131 201 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 201 L C 2.478 179.478 176.870 0.216 0.000 1.092 201 L CA 2.558 57.631 54.840 0.388 0.000 0.759 201 L CB -0.595 41.669 42.059 0.342 0.000 0.903 201 L HN 0.653 nan 8.230 nan 0.000 0.435 202 Q N -2.327 117.612 119.800 0.231 0.000 2.187 202 Q HA -0.232 4.108 4.340 -0.001 0.000 0.199 202 Q C 2.154 178.262 176.000 0.179 0.000 0.957 202 Q CA 1.202 57.136 55.803 0.217 0.000 0.857 202 Q CB -0.306 28.613 28.738 0.301 0.000 0.929 202 Q HN 0.599 nan 8.270 nan 0.000 0.453 203 Y N 0.355 120.652 120.300 -0.006 0.000 2.109 203 Y HA -0.193 4.357 4.550 -0.001 0.000 0.285 203 Y C 2.076 177.868 175.900 -0.181 0.000 1.131 203 Y CA 1.686 59.593 58.100 -0.320 0.000 1.121 203 Y CB -0.661 37.554 38.460 -0.408 0.000 0.987 203 Y HN 0.015 nan 8.280 nan 0.000 0.495 204 V N 1.340 121.175 119.914 -0.131 0.000 2.759 204 V HA -0.212 3.908 4.120 -0.001 0.000 0.256 204 V C 2.141 178.115 176.094 -0.201 0.000 1.080 204 V CA 1.913 64.076 62.300 -0.228 0.000 1.101 204 V CB -0.487 31.298 31.823 -0.065 0.000 0.698 204 V HN 0.442 nan 8.190 nan 0.000 0.477 205 R N -0.561 119.868 120.500 -0.118 0.000 2.275 205 R HA 0.201 4.540 4.340 -0.001 0.000 0.199 205 R C 0.810 177.044 176.300 -0.109 0.000 0.989 205 R CA 0.008 56.050 56.100 -0.097 0.000 1.016 205 R CB -0.118 30.160 30.300 -0.037 0.000 0.918 205 R HN 0.429 nan 8.270 nan 0.000 0.473 206 I N 0.973 121.461 120.570 -0.137 0.000 2.993 206 I HA -0.233 3.936 4.170 -0.001 0.000 0.301 206 I C 1.549 177.593 176.117 -0.123 0.000 1.229 206 I CA 0.987 62.219 61.300 -0.114 0.000 1.435 206 I CB 0.400 38.306 38.000 -0.156 0.000 1.328 206 I HN 0.201 nan 8.210 nan 0.000 0.584 207 R N 2.194 122.639 120.500 -0.091 0.000 2.834 207 R HA 0.172 4.511 4.340 -0.001 0.000 0.120 207 R C 1.987 178.300 176.300 0.022 0.000 1.716 207 R CA -0.323 55.725 56.100 -0.087 0.000 1.406 207 R CB -0.267 29.919 30.300 -0.190 0.000 1.249 207 R HN 0.630 nan 8.270 nan 0.000 0.451 208 H N 0.860 119.911 119.070 -0.032 0.000 2.319 208 H HA -0.142 4.414 4.556 -0.001 0.000 0.297 208 H C 1.690 177.009 175.328 -0.015 0.000 1.097 208 H CA 1.582 57.617 56.048 -0.022 0.000 1.285 208 H CB 0.183 29.935 29.762 -0.016 0.000 1.368 208 H HN 0.247 nan 8.280 nan 0.000 0.495 209 E N 0.646 120.922 120.200 0.126 0.000 2.197 209 E HA -0.181 4.169 4.350 -0.001 0.000 0.205 209 E C 0.697 177.324 176.600 0.044 0.000 1.029 209 E CA 1.143 57.587 56.400 0.072 0.000 0.828 209 E CB -0.122 29.617 29.700 0.064 0.000 0.737 209 E HN 0.337 nan 8.360 nan 0.000 0.464 210 D N 0.045 120.459 120.400 0.023 0.000 2.374 210 D HA 0.000 4.640 4.640 -0.001 0.000 0.240 210 D C -1.654 174.662 176.300 0.027 0.000 1.229 210 D CA -1.883 52.122 54.000 0.007 0.000 0.895 210 D CB 0.863 41.640 40.800 -0.039 0.000 1.046 210 D HN -0.023 nan 8.370 nan 0.000 0.498 211 P HA -0.142 nan 4.420 nan 0.000 0.227 211 P C 0.636 177.961 177.300 0.042 0.000 1.145 211 P CA 0.608 63.725 63.100 0.028 0.000 0.769 211 P CB 0.196 31.910 31.700 0.023 0.000 0.769 212 R N -0.790 119.750 120.500 0.067 0.000 2.359 212 R HA 0.245 4.584 4.340 -0.001 0.000 0.231 212 R C 1.685 178.054 176.300 0.115 0.000 0.913 212 R CA 0.378 56.549 56.100 0.119 0.000 1.075 212 R CB -0.245 30.196 30.300 0.236 0.000 1.087 212 R HN 0.153 nan 8.270 nan 0.000 0.515 213 G N 1.958 110.798 108.800 0.067 0.000 2.660 213 G HA2 -0.444 3.516 3.960 -0.001 0.000 0.321 213 G HA3 -0.444 3.516 3.960 -0.001 0.000 0.321 213 G C 0.536 175.463 174.900 0.045 0.000 1.246 213 G CA 0.849 45.983 45.100 0.057 0.000 1.000 213 G HN 0.301 nan 8.290 nan 0.000 0.550 214 D N -0.376 120.055 120.400 0.050 0.000 2.097 214 D HA 0.022 4.662 4.640 -0.001 0.000 0.197 214 D C 2.195 178.522 176.300 0.045 0.000 0.984 214 D CA 1.647 55.661 54.000 0.024 0.000 0.826 214 D CB -0.352 40.459 40.800 0.019 0.000 0.973 214 D HN 0.297 nan 8.370 nan 0.000 0.460 215 F N 1.398 121.328 119.950 -0.033 0.000 2.091 215 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 215 F C 2.194 177.970 175.800 -0.040 0.000 1.103 215 F CA 2.247 60.230 58.000 -0.029 0.000 1.228 215 F CB -0.678 38.312 39.000 -0.017 0.000 0.984 215 F HN -0.001 nan 8.300 nan 0.000 0.477 216 G N 0.612 109.402 108.800 -0.016 0.000 2.556 216 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.220 216 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.220 216 G C 1.843 176.586 174.900 -0.261 0.000 1.156 216 G CA 1.151 46.168 45.100 -0.138 0.000 0.766 216 G HN 0.397 nan 8.290 nan 0.000 0.583 217 R N -0.516 119.857 120.500 -0.212 0.000 2.115 217 R HA -0.036 4.303 4.340 -0.001 0.000 0.230 217 R C 2.607 178.759 176.300 -0.247 0.000 1.111 217 R CA 1.237 57.201 56.100 -0.226 0.000 0.976 217 R CB -0.277 29.921 30.300 -0.170 0.000 0.870 217 R HN 0.350 nan 8.270 nan 0.000 0.445 218 Q N 1.222 120.847 119.800 -0.292 0.000 2.226 218 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 218 Q C 1.214 177.016 176.000 -0.330 0.000 0.975 218 Q CA 1.761 57.391 55.803 -0.287 0.000 0.866 218 Q CB -0.144 28.418 28.738 -0.292 0.000 0.915 218 Q HN 0.294 nan 8.270 nan 0.000 0.440 219 D N -0.882 119.241 120.400 -0.462 0.000 2.092 219 D HA -0.108 4.531 4.640 -0.001 0.000 0.203 219 D C 1.660 177.855 176.300 -0.175 0.000 0.978 219 D CA 1.246 55.038 54.000 -0.346 0.000 0.861 219 D CB 0.076 40.648 40.800 -0.380 0.000 1.005 219 D HN 0.137 nan 8.370 nan 0.000 0.450 220 R N 0.166 120.542 120.500 -0.207 0.000 2.154 220 R HA -0.235 4.104 4.340 -0.001 0.000 0.248 220 R C 2.448 178.707 176.300 -0.068 0.000 1.155 220 R CA 1.418 57.409 56.100 -0.181 0.000 0.979 220 R CB -0.470 29.460 30.300 -0.615 0.000 0.869 220 R HN 0.477 nan 8.270 nan 0.000 0.452 221 Q N 1.057 120.786 119.800 -0.118 0.000 2.050 221 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 221 Q C 2.301 178.294 176.000 -0.012 0.000 0.980 221 Q CA 1.391 57.152 55.803 -0.070 0.000 0.840 221 Q CB -0.022 28.652 28.738 -0.106 0.000 0.898 221 Q HN 0.260 nan 8.270 nan 0.000 0.424 222 R N 0.219 120.700 120.500 -0.032 0.000 2.080 222 R HA -0.189 4.151 4.340 -0.001 0.000 0.236 222 R C 1.721 178.047 176.300 0.044 0.000 1.137 222 R CA 2.034 58.134 56.100 -0.000 0.000 0.943 222 R CB -0.254 30.033 30.300 -0.021 0.000 0.846 222 R HN 0.395 nan 8.270 nan 0.000 0.431 223 D N -0.048 120.392 120.400 0.067 0.000 2.133 223 D HA -0.171 4.468 4.640 -0.001 0.000 0.192 223 D C 1.918 178.284 176.300 0.110 0.000 1.001 223 D CA 1.702 55.766 54.000 0.106 0.000 0.844 223 D CB -0.218 40.687 40.800 0.176 0.000 0.944 223 D HN 0.152 nan 8.370 nan 0.000 0.447 224 V N 1.643 121.647 119.914 0.149 0.000 2.594 224 V HA -0.206 3.914 4.120 -0.001 0.000 0.253 224 V C 2.446 178.635 176.094 0.159 0.000 1.069 224 V CA 0.837 63.246 62.300 0.181 0.000 1.082 224 V CB -0.203 31.788 31.823 0.279 0.000 0.680 224 V HN 0.190 nan 8.190 nan 0.000 0.469 225 I N -0.275 120.366 120.570 0.118 0.000 2.193 225 I HA -0.139 4.030 4.170 -0.001 0.000 0.240 225 I C 2.395 178.559 176.117 0.078 0.000 1.084 225 I CA 1.613 62.972 61.300 0.100 0.000 1.365 225 I CB -0.820 37.219 38.000 0.065 0.000 1.064 225 I HN 0.227 nan 8.210 nan 0.000 0.410 226 I N 1.173 121.782 120.570 0.064 0.000 2.361 226 I HA -0.145 4.024 4.170 -0.001 0.000 0.251 226 I C 2.693 178.839 176.117 0.048 0.000 1.133 226 I CA 1.378 62.709 61.300 0.052 0.000 1.413 226 I CB -1.994 36.035 38.000 0.049 0.000 1.073 226 I HN 0.184 nan 8.210 nan 0.000 0.424 227 G N 1.019 109.851 108.800 0.052 0.000 2.422 227 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 227 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 227 G C 1.810 176.725 174.900 0.025 0.000 1.146 227 G CA 0.383 45.503 45.100 0.034 0.000 0.769 227 G HN 0.329 nan 8.290 nan 0.000 0.547 228 I N 0.890 121.485 120.570 0.042 0.000 2.333 228 I HA -0.030 4.139 4.170 -0.001 0.000 0.246 228 I C 3.250 179.386 176.117 0.032 0.000 1.106 228 I CA 0.776 62.095 61.300 0.032 0.000 1.411 228 I CB -0.203 37.838 38.000 0.069 0.000 1.082 228 I HN 0.241 nan 8.210 nan 0.000 0.420 229 A N 1.101 123.948 122.820 0.046 0.000 1.902 229 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 229 A C 1.744 179.346 177.584 0.030 0.000 1.181 229 A CA 1.595 53.657 52.037 0.041 0.000 0.623 229 A CB -0.676 18.352 19.000 0.047 0.000 0.818 229 A HN 0.404 nan 8.150 nan 0.000 0.443 230 N N -0.159 118.558 118.700 0.027 0.000 2.680 230 N HA -0.032 4.707 4.740 -0.001 0.000 0.197 230 N C 0.743 176.259 175.510 0.011 0.000 1.288 230 N CA 0.866 53.928 53.050 0.021 0.000 0.924 230 N CB 0.015 38.514 38.487 0.020 0.000 1.025 230 N HN 0.645 nan 8.380 nan 0.000 0.447 231 K N -1.291 119.113 120.400 0.007 0.000 2.567 231 K HA 0.194 4.513 4.320 -0.001 0.000 0.218 231 K C 0.155 176.750 176.600 -0.009 0.000 1.440 231 K CA 0.031 56.315 56.287 -0.005 0.000 0.995 231 K CB 1.384 33.876 32.500 -0.014 0.000 1.186 231 K HN -0.147 nan 8.250 nan 0.000 0.593 247 A N 1.390 124.160 122.820 -0.083 0.000 2.021 247 A HA 0.114 4.434 4.320 -0.001 0.000 0.216 247 A C 0.923 178.488 177.584 -0.033 0.000 1.163 247 A CA 0.785 52.793 52.037 -0.049 0.000 0.676 247 A CB 0.287 19.257 19.000 -0.051 0.000 0.818 247 A HN 0.374 nan 8.150 nan 0.000 0.453 248 V N -1.411 118.474 119.914 -0.049 0.000 3.641 248 V HA 0.599 4.718 4.120 -0.001 0.000 0.286 248 V C 1.154 177.266 176.094 0.029 0.000 1.027 248 V CA 0.655 62.951 62.300 -0.007 0.000 1.032 248 V CB 1.302 33.115 31.823 -0.016 0.000 1.238 248 V HN 0.566 nan 8.190 nan 0.000 0.439 249 G N 0.330 109.181 108.800 0.086 0.000 3.394 249 G HA2 0.098 4.058 3.960 -0.001 0.000 0.153 249 G HA3 0.098 4.058 3.960 -0.001 0.000 0.153 249 G C 0.254 175.243 174.900 0.149 0.000 1.355 249 G CA 0.617 45.782 45.100 0.108 0.000 1.281 249 G HN 0.586 nan 8.290 nan 0.000 0.738 250 D N 1.051 121.515 120.400 0.107 0.000 2.350 250 D HA 0.002 4.642 4.640 -0.001 0.000 0.216 250 D C 1.470 177.838 176.300 0.114 0.000 0.968 250 D CA 0.597 54.656 54.000 0.098 0.000 0.894 250 D CB -0.036 40.805 40.800 0.068 0.000 0.909 250 D HN 0.349 nan 8.370 nan 0.000 0.520 251 N N -0.590 118.194 118.700 0.140 0.000 2.370 251 N HA 0.078 4.818 4.740 -0.001 0.000 0.198 251 N C -0.585 175.073 175.510 0.247 0.000 1.156 251 N CA -0.155 52.987 53.050 0.154 0.000 0.839 251 N CB 0.397 38.964 38.487 0.133 0.000 0.989 251 N HN 0.081 nan 8.380 nan 0.000 0.468 252 F N 1.202 121.190 119.950 0.064 0.000 2.591 252 F HA 0.405 4.931 4.527 -0.001 0.000 0.309 252 F C -1.355 174.489 175.800 0.073 0.000 1.098 252 F CA -0.761 57.281 58.000 0.070 0.000 0.937 252 F CB 2.000 41.032 39.000 0.054 0.000 1.250 252 F HN -0.234 nan 8.300 nan 0.000 0.447 253 Q N 3.326 122.753 119.800 -0.621 0.000 2.295 253 Q HA 0.597 4.937 4.340 -0.001 0.000 0.268 253 Q C -1.668 174.044 176.000 -0.481 0.000 1.010 253 Q CA -0.349 55.248 55.803 -0.344 0.000 0.856 253 Q CB 2.288 30.993 28.738 -0.054 0.000 1.349 253 Q HN 0.906 nan 8.270 nan 0.000 0.412 254 T N 1.806 116.147 114.554 -0.355 0.000 2.786 254 T HA 0.542 4.891 4.350 -0.001 0.000 0.316 254 T C -1.735 172.670 174.700 -0.492 0.000 1.503 254 T CA -0.572 61.239 62.100 -0.482 0.000 1.019 254 T CB 0.902 69.531 68.868 -0.399 0.000 1.415 254 T HN 0.795 nan 8.240 nan 0.000 0.496 258 L N 0.496 121.726 121.223 0.012 0.000 2.189 258 L HA 0.021 4.360 4.340 -0.001 0.000 0.214 258 L C 2.158 179.026 176.870 -0.004 0.000 1.097 258 L CA 1.902 56.746 54.840 0.008 0.000 0.764 258 L CB -1.419 40.647 42.059 0.012 0.000 0.900 258 L HN 0.852 nan 8.230 nan 0.000 0.436 259 T N -3.634 110.918 114.554 -0.003 0.000 3.235 259 T HA 0.146 4.495 4.350 -0.001 0.000 0.251 259 T C 0.738 175.430 174.700 -0.013 0.000 1.060 259 T CA 0.264 62.360 62.100 -0.006 0.000 0.949 259 T CB -0.337 68.530 68.868 -0.002 0.000 1.020 259 T HN 0.654 nan 8.240 nan 0.000 0.564 260 D N -0.392 119.994 120.400 -0.024 0.000 2.516 260 D HA 0.141 4.781 4.640 -0.001 0.000 0.241 260 D C 1.305 177.549 176.300 -0.093 0.000 1.246 260 D CA -0.400 53.572 54.000 -0.047 0.000 0.808 260 D CB -0.688 40.096 40.800 -0.028 0.000 1.147 260 D HN 0.482 nan 8.370 nan 0.000 0.527 261 I N 0.840 121.367 120.570 -0.072 0.000 2.406 261 I HA -0.120 4.050 4.170 -0.001 0.000 0.249 261 I C 1.660 177.746 176.117 -0.051 0.000 1.122 261 I CA 1.441 62.694 61.300 -0.078 0.000 1.431 261 I CB -0.397 37.580 38.000 -0.038 0.000 1.087 261 I HN -0.043 nan 8.210 nan 0.000 0.424 262 T N -0.258 114.277 114.554 -0.032 0.000 2.962 262 T HA -0.078 4.272 4.350 -0.001 0.000 0.270 262 T C 1.265 175.958 174.700 -0.011 0.000 1.088 262 T CA 0.501 62.591 62.100 -0.017 0.000 1.127 262 T CB -0.193 68.667 68.868 -0.014 0.000 0.883 262 T HN 0.200 nan 8.240 nan 0.000 0.493 266 A N 0.065 122.917 122.820 0.054 0.000 2.018 266 A HA 0.297 4.616 4.320 -0.001 0.000 0.201 266 A C 1.555 179.130 177.584 -0.016 0.000 1.892 266 A CA 0.963 53.008 52.037 0.013 0.000 0.962 266 A CB -0.183 18.815 19.000 -0.004 0.000 1.195 266 A HN 0.199 nan 8.150 nan 0.000 0.615 267 N N -0.720 117.942 118.700 -0.063 0.000 2.142 267 N HA -0.032 4.708 4.740 -0.001 0.000 0.186 267 N C -0.442 174.902 175.510 -0.276 0.000 1.023 267 N CA 0.910 53.822 53.050 -0.230 0.000 0.852 267 N CB -0.232 37.997 38.487 -0.430 0.000 0.998 267 N HN 0.488 nan 8.380 nan 0.000 0.424 268 Y N 0.118 120.428 120.300 0.016 0.000 2.336 268 Y HA 0.178 4.727 4.550 -0.001 0.000 0.335 268 Y C 0.793 176.717 175.900 0.040 0.000 1.046 268 Y CA -0.473 57.657 58.100 0.049 0.000 1.198 268 Y CB 1.202 39.722 38.460 0.101 0.000 1.182 268 Y HN -0.043 nan 8.280 nan 0.000 0.502 269 S N -1.258 114.542 115.700 0.167 0.000 2.801 269 S HA 0.138 4.608 4.470 -0.001 0.000 0.236 269 S C 0.117 174.773 174.600 0.094 0.000 0.852 269 S CA -0.533 57.729 58.200 0.103 0.000 1.089 269 S CB -0.309 62.923 63.200 0.054 0.000 1.376 269 S HN 0.458 nan 8.310 nan 0.000 0.470 270 S N 0.591 116.367 115.700 0.127 0.000 2.496 270 S HA 0.034 4.503 4.470 -0.001 0.000 0.224 270 S C 1.564 176.205 174.600 0.069 0.000 0.996 270 S CA 0.579 58.838 58.200 0.098 0.000 0.927 270 S CB 0.123 63.395 63.200 0.120 0.000 0.774 270 S HN 0.537 nan 8.310 nan 0.000 0.524 271 V N 2.677 122.633 119.914 0.070 0.000 3.330 271 V HA -0.070 4.049 4.120 -0.001 0.000 0.273 271 V C 1.596 177.715 176.094 0.042 0.000 1.179 271 V CA 0.801 63.131 62.300 0.051 0.000 1.174 271 V CB -0.708 31.146 31.823 0.052 0.000 0.794 271 V HN 0.346 nan 8.190 nan 0.000 0.527 272 L N 0.363 121.611 121.223 0.042 0.000 1.863 272 L HA 0.097 4.437 4.340 -0.001 0.000 0.225 272 L C 1.108 177.994 176.870 0.026 0.000 1.098 272 L CA 1.785 56.642 54.840 0.030 0.000 0.814 272 L CB -0.515 41.561 42.059 0.027 0.000 0.888 272 L HN 0.227 nan 8.230 nan 0.000 0.431 273 K N 1.149 121.564 120.400 0.025 0.000 2.752 273 K HA 0.274 4.593 4.320 -0.001 0.000 0.199 273 K C -0.642 175.974 176.600 0.028 0.000 1.069 273 K CA 0.011 56.312 56.287 0.022 0.000 1.033 273 K CB 0.267 32.774 32.500 0.012 0.000 1.229 273 K HN 0.330 nan 8.250 nan 0.000 0.572 274 N N 1.021 119.741 118.700 0.034 0.000 2.278 274 N HA 0.017 4.757 4.740 -0.001 0.000 0.239 274 N C -1.174 174.360 175.510 0.040 0.000 1.411 274 N CA 0.064 53.136 53.050 0.037 0.000 0.908 274 N CB 1.089 39.600 38.487 0.039 0.000 1.307 274 N HN -0.024 nan 8.380 nan 0.000 0.522 275 V N 2.025 121.963 119.914 0.039 0.000 2.339 275 V HA 0.333 4.452 4.120 -0.001 0.000 0.261 275 V C -0.419 175.701 176.094 0.043 0.000 1.058 275 V CA -0.319 62.005 62.300 0.039 0.000 0.897 275 V CB 0.941 32.785 31.823 0.036 0.000 1.052 275 V HN 0.023 nan 8.190 nan 0.000 0.480 276 D N 3.411 123.840 120.400 0.048 0.000 2.453 276 D HA 0.302 4.941 4.640 -0.001 0.000 0.238 276 D C -0.020 176.311 176.300 0.051 0.000 1.088 276 D CA 0.105 54.135 54.000 0.051 0.000 0.854 276 D CB 2.074 42.903 40.800 0.049 0.000 1.076 276 D HN 0.499 nan 8.370 nan 0.000 0.533 277 S N 2.623 118.350 115.700 0.044 0.000 2.608 277 S HA 0.602 5.071 4.470 -0.001 0.000 0.291 277 S C -0.574 174.048 174.600 0.037 0.000 1.146 277 S CA -0.471 57.751 58.200 0.037 0.000 1.043 277 S CB 1.459 64.669 63.200 0.016 0.000 1.037 277 S HN 0.452 nan 8.310 nan 0.000 0.520 278 Q N 1.418 121.235 119.800 0.028 0.000 2.534 278 Q HA 0.511 4.850 4.340 -0.001 0.000 0.290 278 Q C -1.624 174.389 176.000 0.022 0.000 0.991 278 Q CA -1.044 54.782 55.803 0.038 0.000 0.783 278 Q CB 1.338 30.093 28.738 0.028 0.000 1.470 278 Q HN 0.671 nan 8.270 nan 0.000 0.406 279 E N 1.397 121.620 120.200 0.039 0.000 2.158 279 E HA 0.262 4.612 4.350 -0.001 0.000 0.271 279 E C -1.010 175.623 176.600 0.055 0.000 0.911 279 E CA -1.036 55.383 56.400 0.031 0.000 0.767 279 E CB 1.299 31.010 29.700 0.018 0.000 1.120 279 E HN 0.616 nan 8.360 nan 0.000 0.405 280 L N 4.726 125.985 121.223 0.060 0.000 2.667 280 L HA -0.038 4.302 4.340 -0.001 0.000 0.278 280 L C -0.283 176.713 176.870 0.210 0.000 1.217 280 L CA 1.010 55.908 54.840 0.097 0.000 0.935 280 L CB -0.080 42.043 42.059 0.106 0.000 1.193 280 L HN 0.499 nan 8.230 nan 0.000 0.493 281 K N 3.612 124.107 120.400 0.158 0.000 2.118 281 K HA 0.764 5.084 4.320 -0.001 0.000 0.240 281 K C 0.272 176.952 176.600 0.134 0.000 1.035 281 K CA -0.009 56.403 56.287 0.209 0.000 0.899 281 K CB 0.740 33.301 32.500 0.101 0.000 1.085 281 K HN 0.932 nan 8.250 nan 0.000 0.498 282 G N 0.001 108.818 108.800 0.028 0.000 2.345 282 G HA2 0.070 4.029 3.960 -0.001 0.000 0.285 282 G HA3 0.070 4.029 3.960 -0.001 0.000 0.285 282 G C -1.858 172.752 174.900 -0.482 0.000 1.297 282 G CA -0.702 44.120 45.100 -0.463 0.000 0.875 282 G HN 0.516 nan 8.290 nan 0.000 0.506 283 E N -0.961 118.847 120.200 -0.654 0.000 2.314 283 E HA 0.577 4.926 4.350 -0.001 0.000 0.272 283 E C 0.171 176.651 176.600 -0.200 0.000 0.884 283 E CA -0.620 55.645 56.400 -0.226 0.000 0.753 283 E CB 1.897 31.543 29.700 -0.090 0.000 1.213 283 E HN 0.933 nan 8.360 nan 0.000 0.432 284 G N 2.145 111.049 108.800 0.173 0.000 2.476 284 G HA2 0.460 4.419 3.960 -0.001 0.000 0.269 284 G HA3 0.460 4.419 3.960 -0.001 0.000 0.269 284 G C -0.592 174.366 174.900 0.097 0.000 1.195 284 G CA -0.087 45.125 45.100 0.187 0.000 0.843 284 G HN 0.624 nan 8.290 nan 0.000 0.545 288 Y N 5.837 126.218 120.300 0.135 0.000 2.607 288 Y HA 0.310 4.859 4.550 -0.001 0.000 0.348 288 Y C 0.502 176.470 175.900 0.113 0.000 1.261 288 Y CA 0.633 58.808 58.100 0.124 0.000 1.480 288 Y CB 0.831 39.342 38.460 0.084 0.000 1.358 288 Y HN 0.584 nan 8.280 nan 0.000 0.630 289 S N 3.447 118.687 115.700 -0.767 0.000 2.614 289 S HA 0.219 4.688 4.470 -0.001 0.000 0.259 289 S C 0.066 174.257 174.600 -0.682 0.000 1.118 289 S CA -0.959 56.967 58.200 -0.456 0.000 1.065 289 S CB 1.352 64.485 63.200 -0.113 0.000 1.121 289 S HN 0.753 nan 8.310 nan 0.000 0.458 290 E N 2.169 122.136 120.200 -0.388 0.000 2.164 290 E HA -0.220 4.129 4.350 -0.001 0.000 0.206 290 E C 1.969 178.423 176.600 -0.243 0.000 1.032 290 E CA 1.854 58.137 56.400 -0.195 0.000 0.832 290 E CB -0.427 29.263 29.700 -0.017 0.000 0.742 290 E HN 0.737 nan 8.360 nan 0.000 0.460 291 S N -0.467 115.082 115.700 -0.252 0.000 2.377 291 S HA -0.223 4.246 4.470 -0.001 0.000 0.224 291 S C 2.033 176.351 174.600 -0.470 0.000 1.042 291 S CA 1.699 59.697 58.200 -0.336 0.000 1.086 291 S CB -0.349 62.633 63.200 -0.363 0.000 0.995 291 S HN 0.338 nan 8.310 nan 0.000 0.428 292 Y N 0.470 120.470 120.300 -0.500 0.000 2.269 292 Y HA 0.256 4.806 4.550 -0.001 0.000 0.294 292 Y C 2.325 177.689 175.900 -0.893 0.000 1.120 292 Y CA 0.685 58.295 58.100 -0.816 0.000 1.159 292 Y CB -0.196 37.474 38.460 -1.317 0.000 1.024 292 Y HN 0.554 nan 8.280 nan 0.000 0.532 293 G N -0.654 107.779 108.800 -0.611 0.000 2.184 293 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.206 293 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.206 293 G C -0.079 174.861 174.900 0.066 0.000 0.995 293 G CA 0.016 44.983 45.100 -0.222 0.000 0.651 293 G HN 0.409 nan 8.290 nan 0.000 0.511 294 F N -0.890 119.058 119.950 -0.003 0.000 2.692 294 F HA 0.794 5.320 4.527 -0.001 0.000 0.320 294 F C -0.532 175.300 175.800 0.052 0.000 1.123 294 F CA -1.803 56.280 58.000 0.139 0.000 0.961 294 F CB 0.393 39.454 39.000 0.101 0.000 1.383 294 F HN -0.134 nan 8.300 nan 0.000 0.483 295 D N 1.296 121.994 120.400 0.497 0.000 2.362 295 D HA 0.451 5.090 4.640 -0.001 0.000 0.242 295 D C -0.649 175.834 176.300 0.305 0.000 1.132 295 D CA 0.264 54.471 54.000 0.343 0.000 0.907 295 D CB 1.330 42.301 40.800 0.284 0.000 1.195 295 D HN 0.257 nan 8.370 nan 0.000 0.429 296 L N 1.328 122.687 121.223 0.227 0.000 2.319 296 L HA 0.331 4.671 4.340 -0.001 0.000 0.267 296 L C -0.663 176.239 176.870 0.052 0.000 1.011 296 L CA -1.036 53.860 54.840 0.094 0.000 0.818 296 L CB 1.049 43.114 42.059 0.011 0.000 1.316 296 L HN 0.303 nan 8.230 nan 0.000 0.432 297 Y N 1.354 121.520 120.300 -0.223 0.000 2.299 297 Y HA 0.505 5.054 4.550 -0.001 0.000 0.326 297 Y C -1.280 174.343 175.900 -0.461 0.000 1.164 297 Y CA -0.165 57.824 58.100 -0.185 0.000 1.234 297 Y CB 0.611 38.999 38.460 -0.120 0.000 1.219 297 Y HN 0.421 nan 8.280 nan 0.000 0.497 298 Y N 5.339 125.174 120.300 -0.775 0.000 2.544 298 Y HA 0.329 4.878 4.550 -0.001 0.000 0.342 298 Y C -1.525 173.998 175.900 -0.629 0.000 1.062 298 Y CA -1.312 56.473 58.100 -0.525 0.000 1.023 298 Y CB 1.375 39.711 38.460 -0.207 0.000 1.308 298 Y HN 0.542 nan 8.280 nan 0.000 0.457 299 F N 3.045 122.823 119.950 -0.288 0.000 2.308 299 F HA 0.754 5.280 4.527 -0.001 0.000 0.370 299 F C -0.046 175.725 175.800 -0.050 0.000 1.100 299 F CA -1.242 56.659 58.000 -0.165 0.000 1.108 299 F CB 0.217 39.188 39.000 -0.048 0.000 1.293 299 F HN 0.559 nan 8.300 nan 0.000 0.478 300 A N 8.034 130.614 122.820 -0.399 0.000 2.444 300 A HA 0.480 4.800 4.320 -0.001 0.000 0.273 300 A C -2.511 174.752 177.584 -0.534 0.000 1.136 300 A CA -1.342 50.489 52.037 -0.344 0.000 0.799 300 A CB -0.649 18.209 19.000 -0.237 0.000 1.081 300 A HN 0.532 nan 8.150 nan 0.000 0.509 301 P HA 0.023 nan 4.420 nan 0.000 0.268 301 P C -0.410 176.764 177.300 -0.211 0.000 1.205 301 P CA -0.173 62.767 63.100 -0.267 0.000 0.771 301 P CB 0.568 32.206 31.700 -0.104 0.000 0.858 302 D N 3.804 124.101 120.400 -0.172 0.000 2.344 302 D HA -0.030 4.610 4.640 -0.001 0.000 0.253 302 D C 0.858 177.114 176.300 -0.072 0.000 1.255 302 D CA -0.151 53.782 54.000 -0.111 0.000 0.894 302 D CB 0.564 41.319 40.800 -0.075 0.000 1.067 302 D HN 0.139 nan 8.370 nan 0.000 0.492 303 K N 2.390 122.750 120.400 -0.067 0.000 2.071 303 K HA -0.186 4.134 4.320 -0.001 0.000 0.217 303 K C 1.821 178.399 176.600 -0.037 0.000 1.054 303 K CA 1.670 57.928 56.287 -0.048 0.000 0.937 303 K CB -0.893 31.581 32.500 -0.043 0.000 0.719 303 K HN 0.471 nan 8.250 nan 0.000 0.454 304 T N 1.115 115.649 114.554 -0.034 0.000 2.746 304 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 304 T C 1.666 176.348 174.700 -0.030 0.000 1.039 304 T CA 1.775 63.859 62.100 -0.028 0.000 1.142 304 T CB -0.364 68.490 68.868 -0.024 0.000 0.866 304 T HN 0.301 nan 8.240 nan 0.000 0.444 305 D N 0.685 121.066 120.400 -0.032 0.000 2.097 305 D HA -0.064 4.576 4.640 -0.001 0.000 0.197 305 D C 2.013 178.289 176.300 -0.041 0.000 0.984 305 D CA 0.507 54.489 54.000 -0.031 0.000 0.826 305 D CB -0.354 40.434 40.800 -0.020 0.000 0.973 305 D HN 0.134 nan 8.370 nan 0.000 0.460 306 L N 1.017 122.217 121.223 -0.038 0.000 1.997 306 L HA -0.195 4.145 4.340 -0.001 0.000 0.216 306 L C 1.945 178.789 176.870 -0.043 0.000 1.074 306 L CA 1.915 56.732 54.840 -0.039 0.000 0.763 306 L CB -0.810 41.229 42.059 -0.032 0.000 0.890 306 L HN 0.011 nan 8.230 nan 0.000 0.434 307 E N -0.284 119.896 120.200 -0.034 0.000 2.058 307 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 307 E C 2.357 178.936 176.600 -0.036 0.000 0.997 307 E CA 0.961 57.345 56.400 -0.027 0.000 0.801 307 E CB -0.553 29.135 29.700 -0.020 0.000 0.746 307 E HN 0.392 nan 8.360 nan 0.000 0.450 308 R N 0.910 121.383 120.500 -0.044 0.000 2.119 308 R HA -0.144 4.195 4.340 -0.001 0.000 0.246 308 R C 2.365 178.613 176.300 -0.086 0.000 1.146 308 R CA 1.188 57.257 56.100 -0.052 0.000 0.962 308 R CB -0.697 29.573 30.300 -0.050 0.000 0.863 308 R HN 0.259 nan 8.270 nan 0.000 0.442 309 I N 0.014 120.509 120.570 -0.125 0.000 2.193 309 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 309 I C 2.402 178.400 176.117 -0.199 0.000 1.084 309 I CA 0.961 62.112 61.300 -0.248 0.000 1.365 309 I CB -0.271 37.562 38.000 -0.279 0.000 1.064 309 I HN 0.090 nan 8.210 nan 0.000 0.410 310 I N 0.358 120.882 120.570 -0.077 0.000 2.315 310 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 310 I C 1.278 177.419 176.117 0.040 0.000 1.125 310 I CA 0.978 62.289 61.300 0.019 0.000 1.392 310 I CB -0.537 37.475 38.000 0.020 0.000 1.065 310 I HN 0.278 nan 8.210 nan 0.000 0.424 314 K N 0.997 121.523 120.400 0.209 0.000 2.147 314 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 314 K C 1.786 178.442 176.600 0.093 0.000 1.049 314 K CA 1.581 57.937 56.287 0.115 0.000 0.936 314 K CB -0.004 32.546 32.500 0.083 0.000 0.722 314 K HN 0.078 nan 8.250 nan 0.000 0.446 315 K N 0.567 121.025 120.400 0.097 0.000 2.283 315 K HA -0.081 4.239 4.320 -0.001 0.000 0.202 315 K C 1.759 178.408 176.600 0.081 0.000 1.048 315 K CA 1.400 57.732 56.287 0.074 0.000 0.948 315 K CB 0.142 32.678 32.500 0.060 0.000 0.742 315 K HN 0.139 nan 8.250 nan 0.000 0.458 316 S N -0.576 115.189 115.700 0.107 0.000 2.528 316 S HA 0.051 4.521 4.470 -0.001 0.000 0.219 316 S C 1.533 176.171 174.600 0.063 0.000 0.985 316 S CA 0.080 58.334 58.200 0.091 0.000 0.914 316 S CB -0.039 63.232 63.200 0.117 0.000 0.776 316 S HN 0.210 nan 8.310 nan 0.000 0.526 317 L N -0.040 121.219 121.223 0.060 0.000 2.738 317 L HA 0.511 4.850 4.340 -0.001 0.000 0.178 317 L C -0.460 176.448 176.870 0.062 0.000 1.281 317 L CA -0.023 54.850 54.840 0.055 0.000 0.864 317 L CB -0.036 42.045 42.059 0.036 0.000 1.224 317 L HN 0.167 nan 8.230 nan 0.000 0.520 318 D N -0.385 120.048 120.400 0.055 0.000 2.127 318 D HA 0.252 4.891 4.640 -0.001 0.000 0.167 318 D C -0.823 175.503 176.300 0.043 0.000 1.210 318 D CA -0.084 53.945 54.000 0.049 0.000 0.976 318 D CB 0.983 41.812 40.800 0.049 0.000 1.975 318 D HN 0.035 nan 8.370 nan 0.000 0.527 319 I N 2.835 123.430 120.570 0.042 0.000 2.886 319 I HA 0.055 4.224 4.170 -0.001 0.000 0.293 319 I C 0.736 176.872 176.117 0.031 0.000 1.157 319 I CA 0.842 62.165 61.300 0.037 0.000 1.472 319 I CB -0.775 37.245 38.000 0.034 0.000 1.492 319 I HN 0.283 nan 8.210 nan 0.000 0.652 320 T N 0.000 114.572 114.554 0.029 0.000 3.816 320 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 320 T CA 0.000 62.115 62.100 0.025 0.000 1.349 320 T CB 0.000 68.883 68.868 0.025 0.000 0.612 320 T HN 0.000 nan 8.240 nan 0.000 0.658