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 2xlf_1_C DATA FIRST_RESID 36 DATA SEQUENCE HTFDDIPXPK LADPLLIYTP ANEIFDIASc SAKDIGFAIA HAQIPPGGGP DATA SEQUENCE XPHIHYFINE WFWTPEGGIE LFHSTKQYPN XDELPVVGGA GRGDLYSIQS DATA SEQUENCE EPKQLIYSPN HYXHGFVNPT DKTLPIVFVW XRNEVAPDFP YHDGGXREYF DATA SEQUENCE QAVGPRITDL NNLPELTNAQ RAAFASEAPK YGINQSSYFX EYVNTISDKL DATA SEQUENCE PAQIAKLKND KDLERXVEVI EAFNRGDKSV TcS 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.392 175.328 0.106 0.000 0.993 36 H CA 0.000 56.083 56.048 0.059 0.000 1.023 36 H CB 0.000 29.793 29.762 0.051 0.000 1.292 37 T N 3.808 118.156 114.554 -0.343 0.000 2.916 37 T HA 0.714 5.068 4.350 0.008 0.000 0.292 37 T C -1.712 172.955 174.700 -0.054 0.000 1.064 37 T CA -0.426 61.615 62.100 -0.097 0.000 1.011 37 T CB 0.757 69.610 68.868 -0.025 0.000 1.152 37 T HN 0.307 nan 8.240 nan 0.000 0.510 38 F N 1.221 121.146 119.950 -0.041 0.000 2.628 38 F HA 0.366 4.897 4.527 0.007 0.000 0.309 38 F C 0.391 176.178 175.800 -0.022 0.000 1.108 38 F CA -0.816 57.103 58.000 -0.136 0.000 0.971 38 F CB 2.168 40.974 39.000 -0.322 0.000 1.279 38 F HN 0.687 nan 8.300 nan 0.000 0.441 39 D N 1.388 121.486 120.400 -0.503 0.000 2.120 39 D HA 0.010 4.655 4.640 0.008 0.000 0.202 39 D C -0.606 175.622 176.300 -0.120 0.000 0.972 39 D CA 1.463 55.324 54.000 -0.231 0.000 0.837 39 D CB 0.298 40.897 40.800 -0.335 0.000 0.989 39 D HN 0.520 nan 8.370 nan 0.000 0.469 40 D N -1.297 118.849 120.400 -0.424 0.000 2.937 40 D HA 0.267 4.912 4.640 0.008 0.000 0.215 40 D C -1.535 174.476 176.300 -0.483 0.000 1.274 40 D CA -0.454 53.304 54.000 -0.403 0.000 0.869 40 D CB 1.164 41.886 40.800 -0.132 0.000 1.675 40 D HN -0.019 nan 8.370 nan 0.000 0.538 41 I N 5.061 125.200 120.570 -0.718 0.000 2.359 41 I HA 0.394 4.569 4.170 0.008 0.000 0.284 41 I C -1.980 174.140 176.117 0.004 0.000 1.018 41 I CA -1.685 59.395 61.300 -0.367 0.000 1.173 41 I CB 1.419 39.103 38.000 -0.526 0.000 1.326 41 I HN 0.213 nan 8.210 nan 0.000 0.462 45 K N 2.984 123.534 120.400 0.250 0.000 2.250 45 K HA 0.491 4.816 4.320 0.008 0.000 0.280 45 K C -0.153 176.605 176.600 0.263 0.000 1.098 45 K CA -0.403 55.989 56.287 0.175 0.000 0.916 45 K CB -0.707 31.856 32.500 0.105 0.000 1.209 45 K HN 0.461 nan 8.250 nan 0.000 0.461 46 L N 2.896 124.223 121.223 0.173 0.000 2.399 46 L HA 0.505 4.850 4.340 0.008 0.000 0.265 46 L C 1.884 178.825 176.870 0.117 0.000 1.089 46 L CA -0.369 54.572 54.840 0.168 0.000 0.802 46 L CB 1.333 43.446 42.059 0.091 0.000 1.180 46 L HN 0.717 nan 8.230 nan 0.000 0.454 47 A N 0.545 123.433 122.820 0.113 0.000 1.930 47 A HA -0.058 4.266 4.320 0.008 0.000 0.217 47 A C 0.571 178.193 177.584 0.064 0.000 1.175 47 A CA 1.104 53.188 52.037 0.078 0.000 0.627 47 A CB -0.124 18.920 19.000 0.074 0.000 0.815 47 A HN 0.777 nan 8.150 nan 0.000 0.443 48 D N 0.672 121.112 120.400 0.067 0.000 2.438 48 D HA 0.374 5.018 4.640 0.008 0.000 0.257 48 D C -2.798 173.534 176.300 0.054 0.000 1.148 48 D CA -1.028 53.006 54.000 0.056 0.000 0.902 48 D CB 1.026 41.859 40.800 0.056 0.000 1.062 48 D HN 0.121 nan 8.370 nan 0.000 0.518 49 P HA 0.089 nan 4.420 nan 0.000 0.271 49 P C -0.206 177.123 177.300 0.049 0.000 1.216 49 P CA -0.708 62.421 63.100 0.048 0.000 0.771 49 P CB 0.807 32.535 31.700 0.048 0.000 0.864 50 L N 4.782 126.032 121.223 0.045 0.000 2.334 50 L HA 0.217 4.562 4.340 0.008 0.000 0.286 50 L C -0.841 176.078 176.870 0.081 0.000 1.108 50 L CA 0.138 55.008 54.840 0.050 0.000 0.875 50 L CB -1.030 41.042 42.059 0.022 0.000 1.246 50 L HN 0.246 nan 8.230 nan 0.000 0.439 51 L N 6.658 127.932 121.223 0.086 0.000 2.257 51 L HA 0.481 4.825 4.340 0.008 0.000 0.290 51 L C -0.338 176.601 176.870 0.115 0.000 1.044 51 L CA -0.189 54.719 54.840 0.114 0.000 0.810 51 L CB 0.905 43.022 42.059 0.096 0.000 1.193 51 L HN 0.492 nan 8.230 nan 0.000 0.425 52 I N 2.795 123.453 120.570 0.146 0.000 2.509 52 I HA 0.258 4.433 4.170 0.008 0.000 0.293 52 I C -1.026 175.144 176.117 0.088 0.000 1.020 52 I CA -0.782 60.576 61.300 0.096 0.000 1.088 52 I CB 2.436 40.467 38.000 0.051 0.000 1.267 52 I HN 0.375 nan 8.210 nan 0.000 0.430 53 Y N 5.503 125.762 120.300 -0.070 0.000 2.404 53 Y HA 0.302 4.857 4.550 0.007 0.000 0.344 53 Y C 0.670 176.445 175.900 -0.209 0.000 0.970 53 Y CA -0.820 57.209 58.100 -0.118 0.000 1.180 53 Y CB 0.838 39.257 38.460 -0.069 0.000 1.138 53 Y HN 0.638 nan 8.280 nan 0.000 0.510 54 T N 3.980 118.133 114.554 -0.668 0.000 2.899 54 T HA 0.217 4.571 4.350 0.008 0.000 0.295 54 T C -1.924 172.361 174.700 -0.691 0.000 1.033 54 T CA -1.740 59.977 62.100 -0.639 0.000 1.084 54 T CB 1.418 69.805 68.868 -0.800 0.000 0.979 54 T HN 0.448 nan 8.240 nan 0.000 0.532 55 P HA 0.049 nan 4.420 nan 0.000 0.221 55 P C 0.988 177.812 177.300 -0.794 0.000 1.145 55 P CA 0.849 63.559 63.100 -0.650 0.000 0.795 55 P CB -0.195 31.135 31.700 -0.617 0.000 0.775 56 A N -0.742 121.460 122.820 -1.030 0.000 2.291 56 A HA 0.032 4.357 4.320 0.008 0.000 0.220 56 A C 0.340 177.655 177.584 -0.449 0.000 1.262 56 A CA -0.095 51.544 52.037 -0.664 0.000 0.867 56 A CB -1.319 17.363 19.000 -0.529 0.000 0.888 56 A HN 0.131 nan 8.150 nan 0.000 0.487 57 N N 0.594 118.952 118.700 -0.570 0.000 2.714 57 N HA -0.137 4.608 4.740 0.008 0.000 0.253 57 N C -0.966 174.298 175.510 -0.410 0.000 1.024 57 N CA 1.365 54.075 53.050 -0.567 0.000 0.726 57 N CB -0.993 37.390 38.487 -0.174 0.000 0.908 57 N HN 0.824 nan 8.380 nan 0.000 0.542 58 E N 0.305 120.175 120.200 -0.550 0.000 2.222 58 E HA 0.502 4.856 4.350 0.008 0.000 0.267 58 E C 0.064 176.563 176.600 -0.169 0.000 0.884 58 E CA -0.668 55.629 56.400 -0.172 0.000 0.764 58 E CB 1.648 31.311 29.700 -0.061 0.000 1.169 58 E HN 0.188 nan 8.360 nan 0.000 0.413 59 I N 3.405 124.097 120.570 0.203 0.000 2.308 59 I HA 0.165 4.339 4.170 0.008 0.000 0.293 59 I C -0.797 175.598 176.117 0.463 0.000 1.078 59 I CA -0.245 61.244 61.300 0.316 0.000 1.292 59 I CB 0.064 38.247 38.000 0.305 0.000 1.423 59 I HN 0.310 nan 8.210 nan 0.000 0.493 60 F N 4.497 124.508 119.950 0.102 0.000 2.427 60 F HA 0.280 4.811 4.527 0.007 0.000 0.346 60 F C 0.376 176.234 175.800 0.097 0.000 1.120 60 F CA -1.366 56.690 58.000 0.094 0.000 1.033 60 F CB 1.221 40.209 39.000 -0.021 0.000 1.126 60 F HN 0.339 nan 8.300 nan 0.000 0.462 61 D N 5.033 125.570 120.400 0.228 0.000 2.473 61 D HA 0.271 4.916 4.640 0.008 0.000 0.226 61 D C -0.784 175.584 176.300 0.114 0.000 1.089 61 D CA -0.017 54.072 54.000 0.150 0.000 0.883 61 D CB 0.408 41.279 40.800 0.118 0.000 1.029 61 D HN 0.501 nan 8.370 nan 0.000 0.517 62 I N 2.075 122.708 120.570 0.106 0.000 2.648 62 I HA 0.770 4.944 4.170 0.008 0.000 0.304 62 I C -1.079 175.063 176.117 0.040 0.000 1.009 62 I CA -0.513 60.837 61.300 0.083 0.000 1.114 62 I CB 1.627 39.692 38.000 0.109 0.000 1.293 62 I HN 0.456 nan 8.210 nan 0.000 0.449 63 A N 4.052 126.892 122.820 0.033 0.000 2.594 63 A HA 0.794 5.118 4.320 0.008 0.000 0.291 63 A C -1.355 176.176 177.584 -0.088 0.000 1.105 63 A CA -0.524 51.475 52.037 -0.062 0.000 0.694 63 A CB 1.708 20.664 19.000 -0.073 0.000 1.291 63 A HN 0.577 nan 8.150 nan 0.000 0.410 64 S N -0.684 114.894 115.700 -0.204 0.000 2.503 64 S HA 0.703 5.177 4.470 0.008 0.000 0.301 64 S C -0.811 173.597 174.600 -0.320 0.000 1.087 64 S CA -0.399 57.667 58.200 -0.222 0.000 1.042 64 S CB 1.136 64.213 63.200 -0.204 0.000 1.043 64 S HN 0.889 nan 8.310 nan 0.000 0.489 65 c N 2.274 120.516 118.600 -0.597 0.000 2.698 65 c HA 0.913 5.487 4.570 0.008 0.000 0.309 65 c C 0.018 173.760 174.090 -0.579 0.000 1.186 65 c CA -0.888 55.031 56.329 -0.684 0.000 1.474 65 c CB 1.206 43.130 42.510 -0.977 0.000 2.020 65 c HN 0.984 nan 8.230 nan 0.000 0.474 66 S N 1.161 116.727 115.700 -0.222 0.000 2.618 66 S HA 0.988 5.463 4.470 0.008 0.000 0.277 66 S C -0.848 173.762 174.600 0.017 0.000 1.138 66 S CA -0.196 57.971 58.200 -0.055 0.000 0.844 66 S CB 1.974 65.205 63.200 0.051 0.000 1.127 66 S HN 1.783 nan 8.310 nan 0.000 0.474 67 A N 0.865 123.717 122.820 0.054 0.000 2.568 67 A HA 0.741 5.065 4.320 0.008 0.000 0.291 67 A C 0.718 178.328 177.584 0.043 0.000 1.159 67 A CA -0.213 51.859 52.037 0.058 0.000 0.679 67 A CB 0.359 19.412 19.000 0.087 0.000 1.285 67 A HN 1.721 nan 8.150 nan 0.000 0.428 68 K N -0.107 120.313 120.400 0.034 0.000 2.152 68 K HA -0.153 4.172 4.320 0.008 0.000 0.206 68 K C 0.580 177.198 176.600 0.031 0.000 1.048 68 K CA 2.403 58.702 56.287 0.020 0.000 0.933 68 K CB -0.742 31.769 32.500 0.018 0.000 0.721 68 K HN 0.884 nan 8.250 nan 0.000 0.447 69 D N -1.188 119.243 120.400 0.050 0.000 2.441 69 D HA 0.281 4.926 4.640 0.008 0.000 0.210 69 D C 0.320 176.672 176.300 0.087 0.000 1.102 69 D CA -0.309 53.726 54.000 0.059 0.000 0.840 69 D CB 0.143 40.974 40.800 0.052 0.000 0.990 69 D HN 0.460 nan 8.370 nan 0.000 0.505 70 I N -0.299 120.339 120.570 0.113 0.000 2.842 70 I HA 0.564 4.739 4.170 0.008 0.000 0.297 70 I C -1.549 174.692 176.117 0.206 0.000 1.380 70 I CA -0.371 61.034 61.300 0.175 0.000 1.018 70 I CB 2.447 40.564 38.000 0.195 0.000 1.311 70 I HN 0.001 nan 8.210 nan 0.000 0.439 71 G N 5.332 114.292 108.800 0.267 0.000 2.731 71 G HA2 0.727 4.692 3.960 0.008 0.000 0.298 71 G HA3 0.727 4.692 3.960 0.008 0.000 0.298 71 G C -1.724 173.375 174.900 0.333 0.000 1.424 71 G CA -0.494 44.731 45.100 0.207 0.000 1.029 71 G HN 0.762 nan 8.290 nan 0.000 0.518 72 F N -0.037 119.996 119.950 0.138 0.000 2.741 72 F HA 0.883 5.415 4.527 0.008 0.000 0.311 72 F C -0.424 175.472 175.800 0.159 0.000 1.149 72 F CA -1.623 56.472 58.000 0.158 0.000 0.930 72 F CB 1.176 40.241 39.000 0.109 0.000 1.312 72 F HN 0.830 nan 8.300 nan 0.000 0.450 73 A N 1.893 124.990 122.820 0.461 0.000 2.337 73 A HA 0.895 5.220 4.320 0.008 0.000 0.331 73 A C -1.460 176.505 177.584 0.635 0.000 1.137 73 A CA -0.939 51.347 52.037 0.414 0.000 0.807 73 A CB 1.476 20.687 19.000 0.352 0.000 1.250 73 A HN 1.165 nan 8.150 nan 0.000 0.468 74 I N 0.198 121.049 120.570 0.467 0.000 2.722 74 I HA 0.703 4.878 4.170 0.008 0.000 0.295 74 I C -0.726 175.548 176.117 0.262 0.000 1.161 74 I CA -0.526 60.968 61.300 0.324 0.000 1.032 74 I CB 2.026 40.196 38.000 0.283 0.000 1.244 74 I HN 0.864 nan 8.210 nan 0.000 0.421 75 A N 4.940 127.833 122.820 0.122 0.000 2.375 75 A HA 0.604 4.928 4.320 0.008 0.000 0.295 75 A C -1.705 175.848 177.584 -0.052 0.000 1.066 75 A CA -0.443 51.599 52.037 0.009 0.000 0.722 75 A CB 0.576 19.376 19.000 -0.334 0.000 1.206 75 A HN 0.788 nan 8.150 nan 0.000 0.435 76 H N 1.411 120.447 119.070 -0.057 0.000 2.864 76 H HA 0.555 5.117 4.556 0.009 0.000 0.281 76 H C 0.515 175.837 175.328 -0.010 0.000 1.093 76 H CA 1.102 57.128 56.048 -0.037 0.000 1.453 76 H CB 1.087 30.861 29.762 0.019 0.000 1.462 76 H HN 0.851 nan 8.280 nan 0.000 0.480 77 A N 3.442 126.277 122.820 0.025 0.000 2.337 77 A HA 0.543 4.868 4.320 0.008 0.000 0.331 77 A C -0.582 177.095 177.584 0.154 0.000 1.137 77 A CA -0.933 51.218 52.037 0.190 0.000 0.807 77 A CB 1.215 20.458 19.000 0.405 0.000 1.250 77 A HN 0.582 nan 8.150 nan 0.000 0.468 78 Q N 1.471 121.404 119.800 0.221 0.000 2.322 78 Q HA 0.410 4.755 4.340 0.008 0.000 0.265 78 Q C -1.004 175.133 176.000 0.228 0.000 0.985 78 Q CA -0.409 55.497 55.803 0.172 0.000 0.849 78 Q CB 1.855 30.681 28.738 0.146 0.000 1.274 78 Q HN 0.607 nan 8.270 nan 0.000 0.449 79 I N 4.661 125.356 120.570 0.209 0.000 2.330 79 I HA 0.328 4.502 4.170 0.008 0.000 0.289 79 I C -2.208 174.021 176.117 0.186 0.000 1.001 79 I CA -2.605 58.848 61.300 0.255 0.000 1.193 79 I CB 0.873 39.092 38.000 0.364 0.000 1.345 79 I HN 0.126 nan 8.210 nan 0.000 0.461 80 P HA 0.151 nan 4.420 nan 0.000 0.271 80 P C -2.500 174.874 177.300 0.124 0.000 1.233 80 P CA -1.092 62.092 63.100 0.141 0.000 0.789 80 P CB -0.371 31.424 31.700 0.158 0.000 0.951 81 P HA -0.014 nan 4.420 nan 0.000 0.261 81 P C 1.015 178.365 177.300 0.083 0.000 1.183 81 P CA 1.744 64.893 63.100 0.083 0.000 0.761 81 P CB -0.243 31.495 31.700 0.062 0.000 0.785 82 G N 2.125 110.977 108.800 0.087 0.000 2.205 82 G HA2 -0.185 3.780 3.960 0.008 0.000 0.261 82 G HA3 -0.185 3.780 3.960 0.008 0.000 0.261 82 G C 0.639 175.584 174.900 0.076 0.000 0.980 82 G CA -0.121 45.025 45.100 0.078 0.000 0.632 82 G HN 0.885 nan 8.290 nan 0.000 0.533 83 G N -0.391 108.463 108.800 0.090 0.000 2.539 83 G HA2 0.767 4.732 3.960 0.008 0.000 0.258 83 G HA3 0.767 4.732 3.960 0.008 0.000 0.258 83 G C 0.496 175.406 174.900 0.016 0.000 1.202 83 G CA 0.684 45.818 45.100 0.056 0.000 0.851 83 G HN 1.894 nan 8.290 nan 0.000 0.556 84 G N 1.142 109.854 108.800 -0.146 0.000 2.326 84 G HA2 0.350 4.314 3.960 0.008 0.000 0.478 84 G HA3 0.350 4.314 3.960 0.008 0.000 0.478 84 G C -3.007 171.676 174.900 -0.361 0.000 1.551 84 G CA -0.374 44.392 45.100 -0.557 0.000 0.946 84 G HN 0.684 nan 8.290 nan 0.000 0.671 88 H N 0.413 119.331 119.070 -0.254 0.000 3.014 88 H HA 0.716 5.277 4.556 0.008 0.000 0.337 88 H C -1.491 173.648 175.328 -0.316 0.000 1.320 88 H CA -0.910 54.993 56.048 -0.241 0.000 1.128 88 H CB 1.286 30.843 29.762 -0.341 0.000 1.862 88 H HN 0.190 nan 8.280 nan 0.000 0.536 89 I N 1.564 122.074 120.570 -0.100 0.000 2.498 89 I HA 0.234 4.408 4.170 0.008 0.000 0.290 89 I C -0.733 175.242 176.117 -0.236 0.000 1.032 89 I CA -0.556 60.649 61.300 -0.158 0.000 1.073 89 I CB 1.998 39.916 38.000 -0.137 0.000 1.251 89 I HN 0.493 nan 8.210 nan 0.000 0.426 90 H N 4.446 123.471 119.070 -0.075 0.000 2.473 90 H HA 0.338 4.898 4.556 0.007 0.000 0.327 90 H C -0.698 174.471 175.328 -0.266 0.000 1.105 90 H CA 0.071 56.091 56.048 -0.046 0.000 1.280 90 H CB 1.332 31.182 29.762 0.147 0.000 1.450 90 H HN 0.496 nan 8.280 nan 0.000 0.492 91 Y N 0.748 121.096 120.300 0.081 0.000 2.426 91 Y HA 0.119 4.673 4.550 0.007 0.000 0.249 91 Y C 0.569 176.646 175.900 0.294 0.000 1.103 91 Y CA -0.089 58.082 58.100 0.118 0.000 1.256 91 Y CB 0.654 39.055 38.460 -0.097 0.000 1.208 91 Y HN 0.557 nan 8.280 nan 0.000 0.519 92 F N -0.127 120.006 119.950 0.305 0.000 2.706 92 F HA 0.363 4.895 4.527 0.007 0.000 0.308 92 F C 0.253 176.179 175.800 0.210 0.000 1.095 92 F CA -0.974 57.174 58.000 0.247 0.000 1.244 92 F CB 0.038 39.187 39.000 0.249 0.000 1.063 92 F HN -0.158 nan 8.300 nan 0.000 0.582 93 I N -3.086 117.699 120.570 0.359 0.000 3.074 93 I HA 0.533 4.708 4.170 0.008 0.000 0.310 93 I C -0.830 175.387 176.117 0.167 0.000 1.153 93 I CA -1.045 60.417 61.300 0.271 0.000 0.993 93 I CB 1.720 39.882 38.000 0.269 0.000 1.237 93 I HN -0.296 nan 8.210 nan 0.000 0.443 94 N N 2.115 120.913 118.700 0.165 0.000 2.361 94 N HA 0.414 5.159 4.740 0.008 0.000 0.302 94 N C -1.393 174.111 175.510 -0.009 0.000 1.074 94 N CA -0.466 52.585 53.050 0.002 0.000 0.850 94 N CB 2.266 40.772 38.487 0.031 0.000 1.228 94 N HN 0.790 nan 8.380 nan 0.000 0.491 95 E N 1.366 121.401 120.200 -0.274 0.000 2.212 95 E HA 0.351 4.705 4.350 0.008 0.000 0.268 95 E C -1.026 175.333 176.600 -0.401 0.000 0.902 95 E CA -0.668 55.558 56.400 -0.290 0.000 0.779 95 E CB 1.735 31.186 29.700 -0.415 0.000 1.172 95 E HN 0.405 nan 8.360 nan 0.000 0.409 96 W N 4.284 125.368 121.300 -0.360 0.000 2.606 96 W HA 0.414 5.079 4.660 0.008 0.000 0.332 96 W C -0.986 175.235 176.519 -0.497 0.000 1.052 96 W CA -0.673 56.529 57.345 -0.239 0.000 1.223 96 W CB 1.318 30.647 29.460 -0.218 0.000 1.383 96 W HN 0.490 nan 8.180 nan 0.000 0.524 97 F N 1.699 121.705 119.950 0.094 0.000 2.482 97 F HA 0.312 4.843 4.527 0.008 0.000 0.331 97 F C -0.641 175.173 175.800 0.024 0.000 1.115 97 F CA -0.752 57.232 58.000 -0.026 0.000 0.955 97 F CB 1.505 40.474 39.000 -0.050 0.000 1.136 97 F HN 0.167 nan 8.300 nan 0.000 0.452 98 W N 3.829 125.041 121.300 -0.148 0.000 2.647 98 W HA 0.533 5.197 4.660 0.007 0.000 0.328 98 W C -0.969 175.428 176.519 -0.203 0.000 1.018 98 W CA -1.394 55.859 57.345 -0.153 0.000 1.245 98 W CB 1.816 31.160 29.460 -0.193 0.000 1.356 98 W HN 0.479 nan 8.180 nan 0.000 0.443 99 T N 4.693 118.898 114.554 -0.583 0.000 2.947 99 T HA 0.329 4.683 4.350 0.008 0.000 0.337 99 T C -2.078 172.181 174.700 -0.734 0.000 1.139 99 T CA -2.047 59.703 62.100 -0.584 0.000 0.992 99 T CB 1.664 70.336 68.868 -0.327 0.000 1.043 99 T HN 0.171 nan 8.240 nan 0.000 0.498 100 P HA -0.088 nan 4.420 nan 0.000 0.216 100 P C 0.743 177.804 177.300 -0.398 0.000 1.150 100 P CA 1.235 63.850 63.100 -0.808 0.000 0.843 100 P CB 0.188 31.484 31.700 -0.675 0.000 0.787 101 E N -1.649 118.368 120.200 -0.305 0.000 2.603 101 E HA 0.310 4.664 4.350 0.008 0.000 0.211 101 E C 1.073 177.581 176.600 -0.153 0.000 0.995 101 E CA 0.016 56.307 56.400 -0.182 0.000 0.990 101 E CB 0.210 29.829 29.700 -0.135 0.000 1.036 101 E HN 0.054 nan 8.360 nan 0.000 0.475 102 G N 1.109 109.797 108.800 -0.188 0.000 2.581 102 G HA2 -0.367 3.597 3.960 0.008 0.000 0.291 102 G HA3 -0.367 3.597 3.960 0.008 0.000 0.291 102 G C 0.986 175.819 174.900 -0.111 0.000 1.277 102 G CA 0.176 45.190 45.100 -0.143 0.000 0.959 102 G HN 0.777 nan 8.290 nan 0.000 0.554 103 G N -2.003 106.752 108.800 -0.076 0.000 2.458 103 G HA2 -0.219 3.746 3.960 0.008 0.000 0.237 103 G HA3 -0.219 3.746 3.960 0.008 0.000 0.237 103 G C 0.713 175.592 174.900 -0.034 0.000 1.113 103 G CA 0.979 46.051 45.100 -0.046 0.000 0.655 103 G HN 1.616 nan 8.290 nan 0.000 0.513 104 I N 2.218 122.756 120.570 -0.053 0.000 2.710 104 I HA 0.266 4.441 4.170 0.008 0.000 0.286 104 I C 0.748 176.826 176.117 -0.065 0.000 1.181 104 I CA -0.049 61.235 61.300 -0.026 0.000 1.430 104 I CB 1.013 38.962 38.000 -0.085 0.000 1.367 104 I HN 0.510 nan 8.210 nan 0.000 0.577 105 E N 6.213 126.378 120.200 -0.058 0.000 2.113 105 E HA 0.487 4.842 4.350 0.008 0.000 0.273 105 E C -1.447 174.932 176.600 -0.368 0.000 0.924 105 E CA -0.664 55.607 56.400 -0.214 0.000 0.764 105 E CB 1.002 30.571 29.700 -0.218 0.000 1.104 105 E HN 0.355 nan 8.360 nan 0.000 0.406 106 L N 4.066 125.051 121.223 -0.397 0.000 2.352 106 L HA 0.527 4.872 4.340 0.008 0.000 0.269 106 L C -0.756 175.798 176.870 -0.527 0.000 1.034 106 L CA -0.452 54.167 54.840 -0.367 0.000 0.806 106 L CB 0.820 42.691 42.059 -0.314 0.000 1.244 106 L HN 0.508 nan 8.230 nan 0.000 0.447 107 F N 0.232 120.266 119.950 0.139 0.000 2.551 107 F HA 0.611 5.143 4.527 0.007 0.000 0.316 107 F C -0.036 175.880 175.800 0.193 0.000 1.089 107 F CA -0.571 57.528 58.000 0.165 0.000 0.915 107 F CB 1.463 40.561 39.000 0.164 0.000 1.186 107 F HN 0.338 nan 8.300 nan 0.000 0.456 108 H N 0.302 119.559 119.070 0.311 0.000 3.085 108 H HA 0.390 4.951 4.556 0.007 0.000 0.356 108 H C -1.209 174.316 175.328 0.329 0.000 1.178 108 H CA -0.559 55.634 56.048 0.242 0.000 1.214 108 H CB 2.488 32.300 29.762 0.083 0.000 1.881 108 H HN 0.709 nan 8.280 nan 0.000 0.538 109 S N 1.243 117.157 115.700 0.358 0.000 2.687 109 S HA 0.201 4.676 4.470 0.008 0.000 0.283 109 S C 1.228 176.152 174.600 0.539 0.000 1.170 109 S CA 0.128 58.612 58.200 0.472 0.000 1.008 109 S CB 1.731 65.163 63.200 0.387 0.000 1.026 109 S HN 0.723 nan 8.310 nan 0.000 0.541 110 T N -2.066 112.738 114.554 0.416 0.000 3.037 110 T HA 0.217 4.572 4.350 0.008 0.000 0.252 110 T C 0.542 175.391 174.700 0.248 0.000 1.073 110 T CA 0.040 62.327 62.100 0.312 0.000 1.091 110 T CB -0.301 68.646 68.868 0.131 0.000 0.935 110 T HN 0.623 nan 8.240 nan 0.000 0.488 111 K N 1.424 121.895 120.400 0.118 0.000 2.237 111 K HA 0.258 4.583 4.320 0.008 0.000 0.270 111 K C -0.403 175.960 176.600 -0.395 0.000 1.015 111 K CA -0.350 55.827 56.287 -0.184 0.000 0.949 111 K CB 0.650 32.952 32.500 -0.329 0.000 0.976 111 K HN 0.353 nan 8.250 nan 0.000 0.472 112 Q N 1.975 121.429 119.800 -0.576 0.000 2.301 112 Q HA 0.279 4.623 4.340 0.008 0.000 0.267 112 Q C -1.441 174.170 176.000 -0.648 0.000 1.035 112 Q CA -0.734 54.716 55.803 -0.588 0.000 0.856 112 Q CB 1.705 30.137 28.738 -0.509 0.000 1.337 112 Q HN 0.524 nan 8.270 nan 0.000 0.450 113 Y N 0.739 120.944 120.300 -0.159 0.000 2.662 113 Y HA 0.239 4.793 4.550 0.008 0.000 0.358 113 Y C -1.791 173.988 175.900 -0.201 0.000 1.041 113 Y CA -1.762 56.258 58.100 -0.134 0.000 1.184 113 Y CB 0.922 39.325 38.460 -0.094 0.000 1.114 113 Y HN 0.562 nan 8.280 nan 0.000 0.650 114 P HA -0.053 nan 4.420 nan 0.000 0.236 114 P C 0.270 177.463 177.300 -0.178 0.000 1.177 114 P CA 0.791 63.499 63.100 -0.653 0.000 0.773 114 P CB 0.654 32.113 31.700 -0.401 0.000 0.878 118 E N 1.308 121.434 120.200 -0.124 0.000 2.055 118 E HA 0.443 4.797 4.350 0.008 0.000 0.274 118 E C 0.164 176.671 176.600 -0.155 0.000 0.949 118 E CA -0.330 56.009 56.400 -0.102 0.000 0.775 118 E CB 1.417 31.086 29.700 -0.053 0.000 1.097 118 E HN 0.179 nan 8.360 nan 0.000 0.404 119 L N 4.248 125.353 121.223 -0.198 0.000 2.349 119 L HA 0.353 4.697 4.340 0.008 0.000 0.275 119 L C -1.689 174.946 176.870 -0.391 0.000 1.115 119 L CA -2.070 52.566 54.840 -0.339 0.000 0.820 119 L CB 0.886 42.783 42.059 -0.270 0.000 1.135 119 L HN 0.376 nan 8.230 nan 0.000 0.445 120 P HA 0.093 nan 4.420 nan 0.000 0.237 120 P C -0.757 176.324 177.300 -0.365 0.000 1.788 120 P CA 0.025 62.813 63.100 -0.521 0.000 1.061 120 P CB -0.053 31.140 31.700 -0.846 0.000 1.967 121 V N -0.242 119.549 119.914 -0.205 0.000 3.001 121 V HA 0.464 4.588 4.120 0.008 0.000 0.314 121 V C 0.327 176.402 176.094 -0.033 0.000 1.099 121 V CA -1.517 60.734 62.300 -0.081 0.000 0.989 121 V CB 1.842 33.643 31.823 -0.037 0.000 1.040 121 V HN 0.039 nan 8.190 nan 0.000 0.434 122 V N 4.093 124.010 119.914 0.006 0.000 2.617 122 V HA 0.482 4.607 4.120 0.008 0.000 0.304 122 V C 1.419 177.518 176.094 0.009 0.000 1.040 122 V CA 1.995 64.304 62.300 0.015 0.000 1.149 122 V CB 0.133 31.976 31.823 0.033 0.000 0.914 122 V HN 2.438 nan 8.190 nan 0.000 0.487 123 G N 4.341 113.143 108.800 0.002 0.000 2.659 123 G HA2 -0.189 3.776 3.960 0.008 0.000 0.212 123 G HA3 -0.189 3.776 3.960 0.008 0.000 0.212 123 G C 0.849 175.740 174.900 -0.015 0.000 1.226 123 G CA 0.275 45.373 45.100 -0.003 0.000 0.739 123 G HN 1.668 nan 8.290 nan 0.000 0.528 124 G N 0.055 108.839 108.800 -0.028 0.000 3.022 124 G HA2 0.569 4.533 3.960 0.008 0.000 0.157 124 G HA3 0.569 4.533 3.960 0.008 0.000 0.157 124 G C 1.587 176.464 174.900 -0.037 0.000 1.691 124 G CA 1.777 46.850 45.100 -0.045 0.000 1.079 124 G HN 1.487 nan 8.290 nan 0.000 0.549 125 A N -1.614 121.177 122.820 -0.049 0.000 2.167 125 A HA 0.523 4.847 4.320 0.008 0.000 0.214 125 A C 1.275 178.863 177.584 0.007 0.000 1.151 125 A CA 1.474 53.502 52.037 -0.015 0.000 0.735 125 A CB -0.781 18.223 19.000 0.006 0.000 0.802 125 A HN 2.365 nan 8.150 nan 0.000 0.467 126 G N -0.694 108.095 108.800 -0.017 0.000 2.674 126 G HA2 0.005 3.969 3.960 0.008 0.000 0.686 126 G HA3 0.005 3.969 3.960 0.008 0.000 0.686 126 G C -0.616 174.279 174.900 -0.008 0.000 1.195 126 G CA -0.788 44.312 45.100 0.001 0.000 0.776 126 G HN 0.495 nan 8.290 nan 0.000 0.654 127 R N 0.132 120.630 120.500 -0.003 0.000 2.707 127 R HA 0.602 4.946 4.340 0.008 0.000 0.270 127 R C 0.919 177.250 176.300 0.051 0.000 1.083 127 R CA 0.204 56.301 56.100 -0.006 0.000 1.182 127 R CB 0.698 31.005 30.300 0.011 0.000 1.084 127 R HN 1.039 nan 8.270 nan 0.000 0.528 128 G N -0.016 108.824 108.800 0.066 0.000 2.644 128 G HA2 0.292 4.257 3.960 0.008 0.000 0.307 128 G HA3 0.292 4.257 3.960 0.008 0.000 0.307 128 G C -1.045 173.907 174.900 0.086 0.000 1.250 128 G CA -0.596 44.590 45.100 0.144 0.000 0.996 128 G HN 0.412 nan 8.290 nan 0.000 0.489 129 D N 0.211 120.669 120.400 0.098 0.000 2.198 129 D HA 0.434 5.079 4.640 0.008 0.000 0.245 129 D C -0.059 176.246 176.300 0.008 0.000 1.079 129 D CA 0.146 54.144 54.000 -0.003 0.000 0.854 129 D CB 2.334 43.125 40.800 -0.015 0.000 1.148 129 D HN 0.049 nan 8.370 nan 0.000 0.456 130 L N 1.687 122.841 121.223 -0.114 0.000 2.322 130 L HA 0.484 4.828 4.340 0.008 0.000 0.269 130 L C -0.980 175.761 176.870 -0.215 0.000 1.012 130 L CA -0.979 53.873 54.840 0.020 0.000 0.815 130 L CB 1.298 43.417 42.059 0.100 0.000 1.295 130 L HN 0.313 nan 8.230 nan 0.000 0.438 131 Y N -0.472 119.974 120.300 0.243 0.000 2.406 131 Y HA 0.310 4.865 4.550 0.007 0.000 0.340 131 Y C 0.232 176.276 175.900 0.239 0.000 0.975 131 Y CA -0.828 57.395 58.100 0.205 0.000 1.056 131 Y CB 2.283 40.825 38.460 0.137 0.000 1.210 131 Y HN 0.510 nan 8.280 nan 0.000 0.448 132 S N 3.291 119.185 115.700 0.325 0.000 2.584 132 S HA 0.747 5.221 4.470 0.008 0.000 0.273 132 S C -0.709 173.929 174.600 0.063 0.000 1.311 132 S CA -0.478 57.831 58.200 0.182 0.000 1.034 132 S CB 0.614 63.925 63.200 0.185 0.000 0.939 132 S HN 0.568 nan 8.310 nan 0.000 0.513 133 I N 2.307 122.835 120.570 -0.069 0.000 2.468 133 I HA 0.217 4.391 4.170 0.008 0.000 0.284 133 I C -0.662 175.390 176.117 -0.109 0.000 1.038 133 I CA -0.680 60.576 61.300 -0.074 0.000 1.083 133 I CB 1.923 39.864 38.000 -0.098 0.000 1.223 133 I HN 0.548 nan 8.210 nan 0.000 0.443 134 Q N 4.987 124.747 119.800 -0.066 0.000 2.361 134 Q HA 0.212 4.556 4.340 0.008 0.000 0.250 134 Q C 0.230 176.191 176.000 -0.066 0.000 1.023 134 Q CA -0.228 55.537 55.803 -0.063 0.000 0.915 134 Q CB 1.183 29.901 28.738 -0.033 0.000 1.238 134 Q HN 0.741 nan 8.270 nan 0.000 0.451 135 S N 2.441 118.089 115.700 -0.087 0.000 2.576 135 S HA 0.320 4.795 4.470 0.008 0.000 0.276 135 S C 0.144 174.696 174.600 -0.080 0.000 1.339 135 S CA -0.514 57.631 58.200 -0.091 0.000 1.039 135 S CB 1.523 64.648 63.200 -0.125 0.000 0.902 135 S HN 0.369 nan 8.310 nan 0.000 0.516 136 E N 1.110 121.265 120.200 -0.075 0.000 2.281 136 E HA 0.476 4.830 4.350 0.008 0.000 0.262 136 E C -2.833 173.710 176.600 -0.096 0.000 0.933 136 E CA -2.514 53.846 56.400 -0.068 0.000 0.809 136 E CB 0.898 30.574 29.700 -0.040 0.000 1.242 136 E HN 0.382 nan 8.360 nan 0.000 0.418 137 P HA -0.043 nan 4.420 nan 0.000 0.261 137 P C -0.279 176.957 177.300 -0.107 0.000 1.183 137 P CA 0.792 63.818 63.100 -0.122 0.000 0.761 137 P CB 0.223 31.874 31.700 -0.082 0.000 0.785 138 K N -0.237 120.039 120.400 -0.206 0.000 3.472 138 K HA -0.267 4.058 4.320 0.008 0.000 0.315 138 K C 0.489 177.166 176.600 0.128 0.000 1.320 138 K CA 0.759 57.017 56.287 -0.048 0.000 0.962 138 K CB -1.245 31.353 32.500 0.164 0.000 1.251 138 K HN 0.608 nan 8.250 nan 0.000 0.443 139 Q N 1.121 120.917 119.800 -0.006 0.000 2.361 139 Q HA 0.257 4.602 4.340 0.008 0.000 0.276 139 Q C -0.807 175.307 176.000 0.190 0.000 1.022 139 Q CA 0.104 55.948 55.803 0.069 0.000 0.898 139 Q CB 0.517 29.257 28.738 0.003 0.000 1.246 139 Q HN 0.259 nan 8.270 nan 0.000 0.410 140 L N 5.108 126.465 121.223 0.224 0.000 2.356 140 L HA 0.533 4.878 4.340 0.008 0.000 0.277 140 L C -1.684 175.339 176.870 0.256 0.000 0.996 140 L CA -0.368 54.643 54.840 0.286 0.000 0.822 140 L CB 1.626 43.815 42.059 0.217 0.000 1.256 140 L HN 0.624 nan 8.230 nan 0.000 0.413 141 I N 5.389 126.106 120.570 0.245 0.000 2.474 141 I HA 0.387 4.562 4.170 0.008 0.000 0.294 141 I C -1.266 174.975 176.117 0.206 0.000 1.005 141 I CA -0.457 60.949 61.300 0.176 0.000 1.113 141 I CB 1.722 39.772 38.000 0.083 0.000 1.289 141 I HN 0.485 nan 8.210 nan 0.000 0.436 142 Y N 4.708 124.923 120.300 -0.142 0.000 2.335 142 Y HA 0.677 5.232 4.550 0.007 0.000 0.338 142 Y C -0.387 175.328 175.900 -0.309 0.000 0.977 142 Y CA -0.914 56.933 58.100 -0.422 0.000 1.114 142 Y CB 1.905 40.045 38.460 -0.534 0.000 1.182 142 Y HN 0.512 nan 8.280 nan 0.000 0.463 143 S N 8.883 124.151 115.700 -0.720 0.000 2.664 143 S HA 0.512 4.986 4.470 0.008 0.000 0.262 143 S C -2.871 171.345 174.600 -0.640 0.000 1.229 143 S CA -1.593 56.324 58.200 -0.472 0.000 1.151 143 S CB 0.452 63.601 63.200 -0.086 0.000 1.054 143 S HN 0.473 nan 8.310 nan 0.000 0.483 144 P HA 0.115 nan 4.420 nan 0.000 0.272 144 P C -0.293 176.971 177.300 -0.059 0.000 1.230 144 P CA -0.426 62.435 63.100 -0.400 0.000 0.788 144 P CB 0.229 31.811 31.700 -0.198 0.000 0.949 145 N N 1.321 119.940 118.700 -0.136 0.000 2.292 145 N HA -0.169 4.576 4.740 0.008 0.000 0.242 145 N C -0.074 175.253 175.510 -0.306 0.000 1.243 145 N CA -0.062 52.868 53.050 -0.200 0.000 0.851 145 N CB -0.420 37.862 38.487 -0.341 0.000 1.093 145 N HN 0.663 nan 8.380 nan 0.000 0.450 146 H N -2.742 116.198 119.070 -0.216 0.000 4.089 146 H HA -0.211 4.349 4.556 0.008 0.000 0.142 146 H C -0.530 174.690 175.328 -0.181 0.000 0.778 146 H CA 0.913 56.784 56.048 -0.296 0.000 1.258 146 H CB -1.392 28.217 29.762 -0.255 0.000 0.810 146 H HN 0.562 nan 8.280 nan 0.000 0.487 150 G N 0.052 108.954 108.800 0.170 0.000 2.606 150 G HA2 0.559 4.524 3.960 0.008 0.000 0.300 150 G HA3 0.559 4.524 3.960 0.008 0.000 0.300 150 G C -1.941 173.276 174.900 0.529 0.000 1.360 150 G CA -0.439 44.812 45.100 0.252 0.000 0.783 150 G HN 0.833 nan 8.290 nan 0.000 0.484 151 F N -2.150 118.038 119.950 0.397 0.000 2.711 151 F HA 0.887 5.418 4.527 0.007 0.000 0.313 151 F C -1.511 174.502 175.800 0.355 0.000 1.141 151 F CA -1.400 56.755 58.000 0.259 0.000 0.941 151 F CB 1.679 40.773 39.000 0.157 0.000 1.349 151 F HN 0.812 nan 8.300 nan 0.000 0.464 152 V N 1.103 121.270 119.914 0.423 0.000 3.147 152 V HA 0.489 4.614 4.120 0.008 0.000 0.306 152 V C -1.795 174.494 176.094 0.325 0.000 1.209 152 V CA -0.701 61.791 62.300 0.318 0.000 1.023 152 V CB 2.190 34.215 31.823 0.338 0.000 1.059 152 V HN 1.023 nan 8.190 nan 0.000 0.435 153 N N 5.490 124.346 118.700 0.259 0.000 2.500 153 N HA 0.479 5.223 4.740 0.008 0.000 0.236 153 N C -1.867 173.717 175.510 0.123 0.000 1.022 153 N CA -2.125 51.033 53.050 0.179 0.000 0.935 153 N CB 1.749 40.343 38.487 0.178 0.000 1.147 153 N HN 0.478 nan 8.380 nan 0.000 0.512 154 P HA 0.045 nan 4.420 nan 0.000 0.249 154 P C 0.152 177.484 177.300 0.052 0.000 1.229 154 P CA 0.218 63.362 63.100 0.074 0.000 0.788 154 P CB -0.040 31.702 31.700 0.069 0.000 1.072 155 T N -1.759 112.825 114.554 0.050 0.000 2.881 155 T HA 0.199 4.554 4.350 0.008 0.000 0.278 155 T C 0.863 175.586 174.700 0.038 0.000 0.982 155 T CA -0.452 61.669 62.100 0.036 0.000 0.989 155 T CB 0.715 69.599 68.868 0.027 0.000 1.058 155 T HN -0.132 nan 8.240 nan 0.000 0.529 156 D N -0.630 119.787 120.400 0.029 0.000 2.336 156 D HA 0.056 4.700 4.640 0.008 0.000 0.229 156 D C 0.381 176.699 176.300 0.030 0.000 1.061 156 D CA -0.016 54.001 54.000 0.028 0.000 0.875 156 D CB -0.143 40.670 40.800 0.020 0.000 0.904 156 D HN 0.771 nan 8.370 nan 0.000 0.525 157 K N -1.251 119.168 120.400 0.032 0.000 2.443 157 K HA 0.477 4.801 4.320 0.008 0.000 0.251 157 K C -0.662 175.963 176.600 0.043 0.000 0.972 157 K CA -0.786 55.520 56.287 0.032 0.000 0.833 157 K CB 0.988 33.501 32.500 0.021 0.000 1.317 157 K HN -0.280 nan 8.250 nan 0.000 0.441 158 T N 2.078 116.660 114.554 0.047 0.000 2.916 158 T HA 0.262 4.617 4.350 0.008 0.000 0.303 158 T C -0.036 174.689 174.700 0.042 0.000 1.025 158 T CA -0.129 62.008 62.100 0.061 0.000 1.142 158 T CB 0.057 68.966 68.868 0.068 0.000 0.947 158 T HN 0.302 nan 8.240 nan 0.000 0.544 159 L N 5.110 126.362 121.223 0.048 0.000 2.388 159 L HA 0.530 4.875 4.340 0.008 0.000 0.264 159 L C -2.240 174.626 176.870 -0.007 0.000 0.998 159 L CA -2.516 52.328 54.840 0.007 0.000 0.817 159 L CB 2.748 44.805 42.059 -0.003 0.000 1.338 159 L HN 0.410 nan 8.230 nan 0.000 0.414 160 P HA 0.493 nan 4.420 nan 0.000 0.279 160 P C -1.190 175.979 177.300 -0.218 0.000 1.252 160 P CA -0.412 62.625 63.100 -0.105 0.000 0.811 160 P CB 2.515 34.140 31.700 -0.124 0.000 1.035 161 I N 0.209 120.612 120.570 -0.279 0.000 2.828 161 I HA 0.316 4.490 4.170 0.008 0.000 0.295 161 I C -1.866 173.872 176.117 -0.633 0.000 1.459 161 I CA -0.956 60.046 61.300 -0.497 0.000 1.015 161 I CB 2.208 39.854 38.000 -0.588 0.000 1.345 161 I HN -0.021 nan 8.210 nan 0.000 0.449 162 V N 6.899 126.406 119.914 -0.678 0.000 2.531 162 V HA 0.523 4.647 4.120 0.008 0.000 0.301 162 V C -0.873 174.759 176.094 -0.770 0.000 1.034 162 V CA -0.379 61.539 62.300 -0.638 0.000 0.865 162 V CB 1.596 33.220 31.823 -0.332 0.000 0.995 162 V HN 0.450 nan 8.190 nan 0.000 0.424 163 F N 3.402 123.047 119.950 -0.509 0.000 2.450 163 F HA 0.753 5.284 4.527 0.007 0.000 0.332 163 F C 0.034 175.331 175.800 -0.838 0.000 1.093 163 F CA -1.089 56.402 58.000 -0.849 0.000 1.003 163 F CB 1.834 39.975 39.000 -1.432 0.000 1.151 163 F HN 0.145 nan 8.300 nan 0.000 0.474 164 V N 2.485 122.084 119.914 -0.524 0.000 2.487 164 V HA 0.359 4.483 4.120 0.008 0.000 0.298 164 V C -0.708 175.285 176.094 -0.168 0.000 1.028 164 V CA -0.977 61.148 62.300 -0.293 0.000 0.860 164 V CB 1.310 32.946 31.823 -0.312 0.000 0.991 164 V HN 0.722 nan 8.190 nan 0.000 0.427 168 N N 2.115 120.955 118.700 0.234 0.000 2.448 168 N HA 0.121 4.865 4.740 0.008 0.000 0.274 168 N C 0.197 175.800 175.510 0.155 0.000 1.239 168 N CA -0.332 52.834 53.050 0.193 0.000 0.982 168 N CB 0.497 39.099 38.487 0.191 0.000 1.199 168 N HN 0.595 nan 8.380 nan 0.000 0.576 169 E N -0.990 119.289 120.200 0.132 0.000 2.204 169 E HA -0.100 4.255 4.350 0.008 0.000 0.194 169 E C 1.361 178.015 176.600 0.090 0.000 0.989 169 E CA 1.445 57.906 56.400 0.102 0.000 0.824 169 E CB -0.237 29.518 29.700 0.092 0.000 0.756 169 E HN 0.539 nan 8.360 nan 0.000 0.477 170 V N -2.458 117.527 119.914 0.119 0.000 3.644 170 V HA 0.405 4.530 4.120 0.008 0.000 0.267 170 V C 1.021 177.126 176.094 0.019 0.000 1.277 170 V CA -0.084 62.279 62.300 0.106 0.000 1.096 170 V CB -0.404 31.530 31.823 0.184 0.000 0.828 170 V HN 0.106 nan 8.190 nan 0.000 0.446 171 A N 3.565 126.386 122.820 0.002 0.000 2.567 171 A HA 0.424 4.748 4.320 0.008 0.000 0.240 171 A C -1.353 176.046 177.584 -0.308 0.000 1.053 171 A CA -0.120 51.735 52.037 -0.303 0.000 0.755 171 A CB -0.730 18.267 19.000 -0.005 0.000 0.978 171 A HN 0.599 nan 8.150 nan 0.000 0.507 172 P HA 0.183 nan 4.420 nan 0.000 0.274 172 P C -0.665 176.472 177.300 -0.272 0.000 1.246 172 P CA -0.436 62.442 63.100 -0.370 0.000 0.795 172 P CB 0.562 31.962 31.700 -0.500 0.000 1.006 173 D N 0.042 120.311 120.400 -0.218 0.000 2.389 173 D HA 0.271 4.916 4.640 0.008 0.000 0.247 173 D C -0.938 175.209 176.300 -0.254 0.000 1.128 173 D CA 0.217 54.173 54.000 -0.073 0.000 0.884 173 D CB -0.196 40.613 40.800 0.015 0.000 1.194 173 D HN 0.099 nan 8.370 nan 0.000 0.441 174 F N 2.520 122.489 119.950 0.032 0.000 2.598 174 F HA 0.337 4.869 4.527 0.007 0.000 0.327 174 F C -1.187 174.510 175.800 -0.172 0.000 1.057 174 F CA -1.972 56.026 58.000 -0.002 0.000 0.957 174 F CB 1.847 40.895 39.000 0.080 0.000 1.278 174 F HN 0.255 nan 8.300 nan 0.000 0.484 175 P HA -0.181 nan 4.420 nan 0.000 0.216 175 P C 0.529 177.449 177.300 -0.633 0.000 1.150 175 P CA 1.772 64.703 63.100 -0.281 0.000 0.837 175 P CB -0.035 31.571 31.700 -0.157 0.000 0.786 176 Y N -2.390 117.750 120.300 -0.267 0.000 2.468 176 Y HA 0.098 4.652 4.550 0.006 0.000 0.268 176 Y C 0.819 176.605 175.900 -0.191 0.000 1.177 176 Y CA -0.005 57.948 58.100 -0.245 0.000 1.265 176 Y CB -0.927 37.479 38.460 -0.089 0.000 1.103 176 Y HN 0.124 nan 8.280 nan 0.000 0.522 177 H N -0.694 118.508 119.070 0.219 0.000 2.921 177 H HA -0.183 4.377 4.556 0.007 0.000 0.281 177 H C 0.385 175.814 175.328 0.168 0.000 1.165 177 H CA 1.109 57.256 56.048 0.165 0.000 1.151 177 H CB -1.792 28.022 29.762 0.088 0.000 1.311 177 H HN 0.620 nan 8.280 nan 0.000 0.361 178 D N -0.688 119.856 120.400 0.239 0.000 2.363 178 D HA 0.263 4.907 4.640 0.008 0.000 0.214 178 D C 1.810 178.236 176.300 0.211 0.000 1.093 178 D CA 0.643 54.754 54.000 0.186 0.000 0.837 178 D CB 0.138 41.001 40.800 0.103 0.000 0.948 178 D HN 0.529 nan 8.370 nan 0.000 0.507 179 G N -0.650 108.303 108.800 0.254 0.000 2.195 179 G HA2 0.060 4.024 3.960 0.008 0.000 0.246 179 G HA3 0.060 4.024 3.960 0.008 0.000 0.246 179 G C 0.830 175.799 174.900 0.115 0.000 0.984 179 G CA 0.222 45.484 45.100 0.269 0.000 0.633 179 G HN 1.401 nan 8.290 nan 0.000 0.525 183 E N 0.491 120.544 120.200 -0.245 0.000 2.118 183 E HA -0.165 4.190 4.350 0.008 0.000 0.195 183 E C 1.456 177.720 176.600 -0.560 0.000 0.992 183 E CA 1.951 58.215 56.400 -0.226 0.000 0.804 183 E CB -0.384 29.294 29.700 -0.036 0.000 0.741 183 E HN 0.370 nan 8.360 nan 0.000 0.458 184 Y N 0.253 119.879 120.300 -1.122 0.000 2.089 184 Y HA -0.253 4.302 4.550 0.008 0.000 0.282 184 Y C 1.752 177.222 175.900 -0.716 0.000 1.139 184 Y CA 1.551 58.795 58.100 -1.426 0.000 1.123 184 Y CB -0.649 37.009 38.460 -1.336 0.000 0.980 184 Y HN -0.008 nan 8.280 nan 0.000 0.493 185 F N 0.908 120.533 119.950 -0.541 0.000 2.126 185 F HA -0.230 4.301 4.527 0.007 0.000 0.299 185 F C 2.819 178.434 175.800 -0.309 0.000 1.096 185 F CA 2.047 59.775 58.000 -0.453 0.000 1.255 185 F CB -1.161 37.725 39.000 -0.190 0.000 0.997 185 F HN 0.202 nan 8.300 nan 0.000 0.479 186 Q N -0.008 119.758 119.800 -0.056 0.000 2.224 186 Q HA -0.107 4.238 4.340 0.008 0.000 0.203 186 Q C 2.152 178.114 176.000 -0.063 0.000 0.970 186 Q CA 1.209 56.989 55.803 -0.039 0.000 0.865 186 Q CB -0.133 28.588 28.738 -0.029 0.000 0.922 186 Q HN 0.370 nan 8.270 nan 0.000 0.445 187 A N -0.054 122.685 122.820 -0.135 0.000 1.898 187 A HA -0.062 4.263 4.320 0.008 0.000 0.214 187 A C 1.948 179.489 177.584 -0.073 0.000 1.183 187 A CA 1.355 53.350 52.037 -0.070 0.000 0.622 187 A CB -0.327 18.646 19.000 -0.044 0.000 0.824 187 A HN 0.419 nan 8.150 nan 0.000 0.444 188 V N -3.503 116.313 119.914 -0.163 0.000 3.565 188 V HA 0.477 4.602 4.120 0.008 0.000 0.260 188 V C 1.020 177.069 176.094 -0.075 0.000 1.231 188 V CA 0.476 62.704 62.300 -0.121 0.000 1.100 188 V CB -0.541 31.155 31.823 -0.211 0.000 0.807 188 V HN 0.438 nan 8.190 nan 0.000 0.454 189 G N 1.883 110.636 108.800 -0.079 0.000 2.400 189 G HA2 0.691 4.656 3.960 0.008 0.000 0.333 189 G HA3 0.691 4.656 3.960 0.008 0.000 0.333 189 G C -2.990 171.901 174.900 -0.014 0.000 1.143 189 G CA -1.621 43.444 45.100 -0.057 0.000 0.914 189 G HN 0.274 nan 8.290 nan 0.000 0.480 190 P HA 0.267 nan 4.420 nan 0.000 0.279 190 P C -0.331 176.997 177.300 0.047 0.000 1.239 190 P CA -0.629 62.491 63.100 0.032 0.000 0.789 190 P CB 1.544 33.272 31.700 0.046 0.000 0.933 191 R N 3.121 123.645 120.500 0.040 0.000 2.491 191 R HA 0.278 4.623 4.340 0.008 0.000 0.283 191 R C -0.283 176.046 176.300 0.048 0.000 1.072 191 R CA -0.116 56.012 56.100 0.047 0.000 1.048 191 R CB -0.354 29.970 30.300 0.040 0.000 0.983 191 R HN 0.373 nan 8.270 nan 0.000 0.450 192 I N 4.674 125.281 120.570 0.061 0.000 2.396 192 I HA 0.072 4.247 4.170 0.008 0.000 0.289 192 I C 1.166 177.304 176.117 0.034 0.000 1.056 192 I CA -0.055 61.272 61.300 0.045 0.000 1.365 192 I CB 1.623 39.665 38.000 0.070 0.000 1.407 192 I HN 0.962 nan 8.210 nan 0.000 0.509 193 T N -0.272 114.292 114.554 0.017 0.000 2.990 193 T HA 0.124 4.479 4.350 0.008 0.000 0.250 193 T C 0.217 174.924 174.700 0.011 0.000 1.041 193 T CA -0.071 62.039 62.100 0.016 0.000 1.010 193 T CB 0.223 69.098 68.868 0.012 0.000 1.003 193 T HN 0.496 nan 8.240 nan 0.000 0.499 194 D N 0.225 120.626 120.400 0.002 0.000 2.616 194 D HA 0.295 4.939 4.640 0.008 0.000 0.238 194 D C 0.726 177.022 176.300 -0.007 0.000 1.354 194 D CA -0.608 53.392 54.000 -0.001 0.000 0.970 194 D CB 1.239 42.035 40.800 -0.008 0.000 1.369 194 D HN 0.061 nan 8.370 nan 0.000 0.585 195 L N 2.771 123.998 121.223 0.007 0.000 2.353 195 L HA -0.066 4.279 4.340 0.008 0.000 0.220 195 L C 1.435 178.303 176.870 -0.004 0.000 1.133 195 L CA 0.704 55.550 54.840 0.011 0.000 0.798 195 L CB -0.022 42.055 42.059 0.029 0.000 0.922 195 L HN 0.381 nan 8.230 nan 0.000 0.445 196 N N -0.731 117.963 118.700 -0.010 0.000 2.325 196 N HA -0.026 4.719 4.740 0.008 0.000 0.182 196 N C 0.392 175.884 175.510 -0.030 0.000 1.088 196 N CA 0.282 53.323 53.050 -0.015 0.000 0.879 196 N CB 0.254 38.737 38.487 -0.006 0.000 0.983 196 N HN 0.152 nan 8.380 nan 0.000 0.471 197 N N 1.332 120.008 118.700 -0.040 0.000 2.841 197 N HA 0.208 4.952 4.740 0.008 0.000 0.257 197 N C -0.837 174.622 175.510 -0.085 0.000 1.396 197 N CA -0.171 52.847 53.050 -0.054 0.000 0.823 197 N CB 0.140 38.605 38.487 -0.037 0.000 1.162 197 N HN -0.005 nan 8.380 nan 0.000 0.503 198 L N 2.001 123.142 121.223 -0.136 0.000 2.499 198 L HA 0.237 4.582 4.340 0.008 0.000 0.281 198 L C -1.362 175.370 176.870 -0.230 0.000 1.234 198 L CA -1.040 53.658 54.840 -0.236 0.000 0.839 198 L CB 0.110 41.911 42.059 -0.431 0.000 1.104 198 L HN 0.335 nan 8.230 nan 0.000 0.500 199 P HA 0.112 nan 4.420 nan 0.000 0.275 199 P C -0.923 176.288 177.300 -0.148 0.000 1.228 199 P CA -0.404 62.619 63.100 -0.128 0.000 0.786 199 P CB 0.715 32.384 31.700 -0.051 0.000 0.927 200 E N 1.503 121.660 120.200 -0.073 0.000 2.289 200 E HA 0.216 4.570 4.350 0.008 0.000 0.278 200 E C -0.039 176.571 176.600 0.016 0.000 1.032 200 E CA -0.612 55.767 56.400 -0.036 0.000 0.854 200 E CB 0.549 30.233 29.700 -0.026 0.000 1.046 200 E HN 0.399 nan 8.360 nan 0.000 0.409 201 L N 2.845 124.105 121.223 0.061 0.000 2.461 201 L HA 0.080 4.425 4.340 0.008 0.000 0.272 201 L C 0.965 177.847 176.870 0.020 0.000 1.197 201 L CA 0.153 55.025 54.840 0.053 0.000 0.836 201 L CB 0.297 42.389 42.059 0.055 0.000 1.105 201 L HN 0.598 nan 8.230 nan 0.000 0.477 202 T N -2.083 112.478 114.554 0.011 0.000 2.952 202 T HA 0.273 4.628 4.350 0.008 0.000 0.286 202 T C 0.853 175.556 174.700 0.006 0.000 1.024 202 T CA -0.951 61.154 62.100 0.008 0.000 1.029 202 T CB 1.342 70.215 68.868 0.008 0.000 1.094 202 T HN 0.441 nan 8.240 nan 0.000 0.515 203 N N 0.820 119.524 118.700 0.007 0.000 2.166 203 N HA -0.060 4.685 4.740 0.008 0.000 0.186 203 N C 2.164 177.682 175.510 0.014 0.000 1.019 203 N CA 1.468 54.524 53.050 0.009 0.000 0.856 203 N CB -0.906 37.586 38.487 0.008 0.000 0.993 203 N HN 0.836 nan 8.380 nan 0.000 0.426 204 A N 1.088 123.917 122.820 0.015 0.000 1.933 204 A HA -0.180 4.145 4.320 0.008 0.000 0.218 204 A C 2.187 179.785 177.584 0.024 0.000 1.175 204 A CA 1.300 53.349 52.037 0.020 0.000 0.628 204 A CB -0.522 18.488 19.000 0.017 0.000 0.814 204 A HN 0.333 nan 8.150 nan 0.000 0.444 205 Q N -0.714 119.096 119.800 0.016 0.000 2.046 205 Q HA -0.124 4.220 4.340 0.008 0.000 0.200 205 Q C 2.410 178.427 176.000 0.028 0.000 0.975 205 Q CA 1.429 57.240 55.803 0.012 0.000 0.836 205 Q CB -0.175 28.559 28.738 -0.008 0.000 0.896 205 Q HN 0.586 nan 8.270 nan 0.000 0.428 206 R N 0.224 120.731 120.500 0.012 0.000 2.073 206 R HA -0.112 4.232 4.340 0.008 0.000 0.234 206 R C 2.310 178.665 176.300 0.091 0.000 1.134 206 R CA 1.247 57.361 56.100 0.023 0.000 0.952 206 R CB -0.491 29.808 30.300 -0.002 0.000 0.850 206 R HN 0.223 nan 8.270 nan 0.000 0.433 207 A N 1.339 124.197 122.820 0.063 0.000 1.902 207 A HA -0.119 4.206 4.320 0.008 0.000 0.217 207 A C 2.370 180.001 177.584 0.078 0.000 1.181 207 A CA 1.786 53.861 52.037 0.064 0.000 0.623 207 A CB -0.534 18.490 19.000 0.041 0.000 0.818 207 A HN 0.411 nan 8.150 nan 0.000 0.443 208 A N -1.639 121.229 122.820 0.080 0.000 1.968 208 A HA 0.042 4.366 4.320 0.008 0.000 0.217 208 A C 1.938 179.589 177.584 0.112 0.000 1.169 208 A CA 1.300 53.385 52.037 0.079 0.000 0.638 208 A CB -0.670 18.365 19.000 0.059 0.000 0.812 208 A HN 0.571 nan 8.150 nan 0.000 0.446 209 F N 1.009 120.936 119.950 -0.037 0.000 2.154 209 F HA -0.206 4.325 4.527 0.007 0.000 0.301 209 F C 2.402 178.238 175.800 0.060 0.000 1.087 209 F CA 1.231 59.209 58.000 -0.036 0.000 1.274 209 F CB -0.241 38.714 39.000 -0.075 0.000 1.009 209 F HN 0.263 nan 8.300 nan 0.000 0.485 210 A N -0.810 122.046 122.820 0.060 0.000 1.887 210 A HA -0.036 4.289 4.320 0.008 0.000 0.212 210 A C 2.300 179.863 177.584 -0.035 0.000 1.198 210 A CA 1.265 53.279 52.037 -0.038 0.000 0.628 210 A CB -1.261 17.746 19.000 0.012 0.000 0.847 210 A HN 0.417 nan 8.150 nan 0.000 0.449 211 S N -0.102 115.606 115.700 0.012 0.000 2.383 211 S HA -0.126 4.348 4.470 0.008 0.000 0.227 211 S C 1.489 176.099 174.600 0.015 0.000 1.026 211 S CA 1.373 59.579 58.200 0.010 0.000 0.981 211 S CB -0.382 62.832 63.200 0.024 0.000 0.818 211 S HN 0.505 nan 8.310 nan 0.000 0.472 212 E N 1.305 121.543 120.200 0.065 0.000 2.435 212 E HA 0.207 4.561 4.350 0.008 0.000 0.195 212 E C 2.205 178.887 176.600 0.136 0.000 1.029 212 E CA 0.622 57.100 56.400 0.130 0.000 0.865 212 E CB -0.245 29.596 29.700 0.234 0.000 0.833 212 E HN 0.684 nan 8.360 nan 0.000 0.510 213 A N 2.179 125.000 122.820 0.003 0.000 1.883 213 A HA -0.138 4.187 4.320 0.008 0.000 0.217 213 A C -0.302 177.134 177.584 -0.248 0.000 1.186 213 A CA 1.217 53.102 52.037 -0.254 0.000 0.624 213 A CB -1.436 17.323 19.000 -0.400 0.000 0.822 213 A HN 0.149 nan 8.150 nan 0.000 0.444 214 P HA -0.200 nan 4.420 nan 0.000 0.215 214 P C 1.525 178.719 177.300 -0.175 0.000 1.153 214 P CA 1.742 64.720 63.100 -0.203 0.000 0.853 214 P CB -0.100 31.506 31.700 -0.156 0.000 0.788 215 K N -0.766 119.543 120.400 -0.152 0.000 2.160 215 K HA -0.184 4.140 4.320 0.008 0.000 0.206 215 K C 0.696 177.184 176.600 -0.186 0.000 1.047 215 K CA 1.475 57.640 56.287 -0.204 0.000 0.930 215 K CB -0.401 31.890 32.500 -0.349 0.000 0.720 215 K HN 0.170 nan 8.250 nan 0.000 0.450 216 Y N 0.090 120.384 120.300 -0.011 0.000 2.625 216 Y HA 0.281 4.835 4.550 0.008 0.000 0.285 216 Y C 0.915 176.687 175.900 -0.214 0.000 1.168 216 Y CA 0.010 58.075 58.100 -0.059 0.000 1.250 216 Y CB 0.617 38.877 38.460 -0.334 0.000 1.130 216 Y HN 0.265 nan 8.280 nan 0.000 0.526 217 G N 1.302 109.835 108.800 -0.445 0.000 2.273 217 G HA2 -0.295 3.669 3.960 0.008 0.000 0.280 217 G HA3 -0.295 3.669 3.960 0.008 0.000 0.280 217 G C -0.238 174.374 174.900 -0.480 0.000 1.047 217 G CA 0.235 44.634 45.100 -1.168 0.000 0.869 217 G HN 0.426 nan 8.290 nan 0.000 0.502 218 I N -0.414 119.914 120.570 -0.402 0.000 2.509 218 I HA 0.337 4.511 4.170 0.008 0.000 0.293 218 I C -0.628 175.327 176.117 -0.269 0.000 1.020 218 I CA -1.148 59.916 61.300 -0.393 0.000 1.088 218 I CB 1.976 39.545 38.000 -0.719 0.000 1.267 218 I HN -0.108 nan 8.210 nan 0.000 0.430 219 N N 4.776 123.411 118.700 -0.108 0.000 2.485 219 N HA 0.252 4.997 4.740 0.008 0.000 0.243 219 N C -0.841 174.671 175.510 0.003 0.000 0.987 219 N CA -0.371 52.659 53.050 -0.034 0.000 0.940 219 N CB 1.434 39.948 38.487 0.045 0.000 1.122 219 N HN 0.467 nan 8.380 nan 0.000 0.509 220 Q N 1.527 121.262 119.800 -0.109 0.000 2.333 220 Q HA 0.356 4.701 4.340 0.008 0.000 0.265 220 Q C -0.477 175.346 176.000 -0.297 0.000 0.989 220 Q CA -0.719 54.954 55.803 -0.215 0.000 0.842 220 Q CB 0.814 29.330 28.738 -0.371 0.000 1.262 220 Q HN 0.570 nan 8.270 nan 0.000 0.451 221 S N 2.059 117.356 115.700 -0.673 0.000 2.585 221 S HA 0.228 4.703 4.470 0.008 0.000 0.273 221 S C 0.654 175.002 174.600 -0.419 0.000 1.339 221 S CA 0.094 57.712 58.200 -0.971 0.000 1.028 221 S CB 1.080 63.298 63.200 -1.636 0.000 0.906 221 S HN 0.762 nan 8.310 nan 0.000 0.528 222 S N 0.219 115.757 115.700 -0.271 0.000 2.517 222 S HA 0.225 4.699 4.470 0.008 0.000 0.214 222 S C -0.025 174.623 174.600 0.081 0.000 0.991 222 S CA -0.434 57.749 58.200 -0.028 0.000 0.906 222 S CB -0.717 62.530 63.200 0.078 0.000 0.789 222 S HN 0.988 nan 8.310 nan 0.000 0.513 223 Y N -1.794 118.429 120.300 -0.129 0.000 2.562 223 Y HA 0.739 5.293 4.550 0.007 0.000 0.345 223 Y C -0.265 175.577 175.900 -0.096 0.000 1.045 223 Y CA -2.920 55.139 58.100 -0.067 0.000 1.028 223 Y CB 0.032 38.480 38.460 -0.020 0.000 1.297 223 Y HN -0.041 nan 8.280 nan 0.000 0.463 227 Y N 0.323 120.413 120.300 -0.351 0.000 2.444 227 Y HA 0.407 4.961 4.550 0.008 0.000 0.249 227 Y C 0.386 176.174 175.900 -0.186 0.000 1.134 227 Y CA 0.082 58.020 58.100 -0.270 0.000 1.261 227 Y CB 1.081 39.348 38.460 -0.322 0.000 1.143 227 Y HN -0.154 nan 8.280 nan 0.000 0.523 228 V N 0.796 120.709 119.914 -0.001 0.000 2.435 228 V HA 0.246 4.371 4.120 0.008 0.000 0.290 228 V C 0.403 176.509 176.094 0.020 0.000 1.030 228 V CA -0.455 61.846 62.300 0.002 0.000 0.881 228 V CB 1.873 33.700 31.823 0.006 0.000 0.983 228 V HN 0.046 nan 8.190 nan 0.000 0.445 229 N N 1.921 120.629 118.700 0.014 0.000 2.511 229 N HA 0.079 4.823 4.740 0.008 0.000 0.190 229 N C 0.595 176.101 175.510 -0.007 0.000 1.037 229 N CA 1.012 54.068 53.050 0.011 0.000 0.895 229 N CB 0.586 39.083 38.487 0.017 0.000 1.149 229 N HN 0.879 nan 8.380 nan 0.000 0.437 230 T N -1.654 112.879 114.554 -0.035 0.000 2.906 230 T HA 0.608 4.962 4.350 0.008 0.000 0.295 230 T C -0.858 173.784 174.700 -0.097 0.000 1.075 230 T CA -0.783 61.278 62.100 -0.066 0.000 1.005 230 T CB 1.823 70.638 68.868 -0.089 0.000 1.136 230 T HN -0.125 nan 8.240 nan 0.000 0.498 231 I N 2.368 122.888 120.570 -0.083 0.000 2.448 231 I HA 0.391 4.565 4.170 0.008 0.000 0.281 231 I C -0.119 175.967 176.117 -0.052 0.000 1.027 231 I CA -0.609 60.656 61.300 -0.059 0.000 1.111 231 I CB 1.101 39.097 38.000 -0.008 0.000 1.236 231 I HN 0.751 nan 8.210 nan 0.000 0.452 232 S N 3.897 119.523 115.700 -0.123 0.000 2.565 232 S HA 0.287 4.762 4.470 0.008 0.000 0.290 232 S C 0.648 175.312 174.600 0.106 0.000 1.150 232 S CA -0.673 57.516 58.200 -0.019 0.000 1.058 232 S CB 1.710 64.894 63.200 -0.026 0.000 1.032 232 S HN 0.642 nan 8.310 nan 0.000 0.510 233 D N -0.419 120.051 120.400 0.116 0.000 2.328 233 D HA 0.095 4.739 4.640 0.008 0.000 0.226 233 D C 0.480 176.869 176.300 0.149 0.000 1.066 233 D CA -0.059 54.018 54.000 0.129 0.000 0.861 233 D CB -0.510 40.341 40.800 0.086 0.000 0.912 233 D HN 0.463 nan 8.370 nan 0.000 0.521 234 K N 1.105 121.628 120.400 0.205 0.000 2.142 234 K HA 0.357 4.682 4.320 0.008 0.000 0.250 234 K C -0.096 176.630 176.600 0.211 0.000 1.148 234 K CA -0.714 55.686 56.287 0.188 0.000 1.040 234 K CB -0.780 31.826 32.500 0.176 0.000 1.569 234 K HN 0.215 nan 8.250 nan 0.000 0.361 235 L N 3.680 124.969 121.223 0.110 0.000 2.433 235 L HA 0.300 4.645 4.340 0.008 0.000 0.275 235 L C -2.087 174.710 176.870 -0.121 0.000 1.128 235 L CA -1.809 53.030 54.840 -0.002 0.000 0.875 235 L CB 0.532 42.593 42.059 0.004 0.000 1.171 235 L HN 0.472 nan 8.230 nan 0.000 0.463 236 P HA 0.259 nan 4.420 nan 0.000 0.275 236 P C 0.017 177.223 177.300 -0.158 0.000 1.266 236 P CA -0.154 62.807 63.100 -0.231 0.000 0.793 236 P CB 0.588 32.081 31.700 -0.344 0.000 1.074 237 A N 0.220 122.972 122.820 -0.115 0.000 1.872 237 A HA -0.178 4.147 4.320 0.008 0.000 0.214 237 A C 2.079 179.604 177.584 -0.099 0.000 1.187 237 A CA 1.476 53.460 52.037 -0.088 0.000 0.614 237 A CB -1.357 17.607 19.000 -0.060 0.000 0.826 237 A HN 0.725 nan 8.150 nan 0.000 0.442 238 Q N 0.030 119.773 119.800 -0.096 0.000 2.077 238 Q HA -0.210 4.135 4.340 0.008 0.000 0.206 238 Q C 2.033 177.958 176.000 -0.124 0.000 0.989 238 Q CA 2.111 57.866 55.803 -0.079 0.000 0.853 238 Q CB -0.643 28.070 28.738 -0.043 0.000 0.907 238 Q HN 0.644 nan 8.270 nan 0.000 0.418 239 I N 1.424 121.885 120.570 -0.181 0.000 2.233 239 I HA -0.177 3.998 4.170 0.008 0.000 0.243 239 I C 2.688 178.630 176.117 -0.292 0.000 1.093 239 I CA 0.918 62.039 61.300 -0.298 0.000 1.380 239 I CB -0.523 37.288 38.000 -0.316 0.000 1.067 239 I HN 0.299 nan 8.210 nan 0.000 0.413 240 A N 1.104 123.802 122.820 -0.204 0.000 1.933 240 A HA -0.217 4.107 4.320 0.008 0.000 0.218 240 A C 2.449 179.956 177.584 -0.129 0.000 1.175 240 A CA 2.250 54.194 52.037 -0.155 0.000 0.628 240 A CB -0.785 18.152 19.000 -0.106 0.000 0.814 240 A HN 0.410 nan 8.150 nan 0.000 0.444 241 K N -0.195 120.132 120.400 -0.122 0.000 2.487 241 K HA 0.481 4.806 4.320 0.008 0.000 0.192 241 K C 0.570 177.097 176.600 -0.121 0.000 1.027 241 K CA 0.243 56.463 56.287 -0.111 0.000 1.054 241 K CB -0.925 31.524 32.500 -0.085 0.000 0.824 241 K HN 0.548 nan 8.250 nan 0.000 0.510 242 L N 2.634 123.776 121.223 -0.135 0.000 2.513 242 L HA 0.138 4.482 4.340 0.008 0.000 0.272 242 L C 0.390 177.238 176.870 -0.036 0.000 1.187 242 L CA 0.035 54.824 54.840 -0.085 0.000 0.895 242 L CB 0.594 42.545 42.059 -0.181 0.000 1.147 242 L HN 0.419 nan 8.230 nan 0.000 0.483 243 K N 1.510 121.907 120.400 -0.005 0.000 2.562 243 K HA 0.467 4.791 4.320 0.008 0.000 0.267 243 K C -1.069 175.373 176.600 -0.264 0.000 0.938 243 K CA -1.086 55.124 56.287 -0.129 0.000 0.840 243 K CB 1.978 34.285 32.500 -0.320 0.000 1.390 243 K HN 0.545 nan 8.250 nan 0.000 0.428 244 N N 0.550 118.995 118.700 -0.425 0.000 2.732 244 N HA 0.226 4.971 4.740 0.008 0.000 0.235 244 N C -0.744 174.752 175.510 -0.024 0.000 1.466 244 N CA -0.284 52.539 53.050 -0.379 0.000 0.751 244 N CB 1.113 39.011 38.487 -0.983 0.000 1.317 244 N HN 0.701 nan 8.380 nan 0.000 0.525 245 D N -0.252 120.149 120.400 0.002 0.000 2.178 245 D HA -0.130 4.515 4.640 0.008 0.000 0.201 245 D C 1.720 177.983 176.300 -0.061 0.000 0.980 245 D CA 0.863 54.871 54.000 0.014 0.000 0.842 245 D CB 0.462 41.348 40.800 0.143 0.000 0.948 245 D HN 0.325 nan 8.370 nan 0.000 0.472 246 K N 0.559 120.933 120.400 -0.044 0.000 2.026 246 K HA -0.113 4.211 4.320 0.008 0.000 0.208 246 K C 1.490 178.031 176.600 -0.099 0.000 1.048 246 K CA 1.392 57.649 56.287 -0.050 0.000 0.929 246 K CB -0.560 31.926 32.500 -0.024 0.000 0.713 246 K HN 0.149 nan 8.250 nan 0.000 0.439 247 D N 0.161 120.504 120.400 -0.095 0.000 2.144 247 D HA -0.072 4.573 4.640 0.008 0.000 0.200 247 D C 1.890 177.923 176.300 -0.445 0.000 0.978 247 D CA 1.179 55.088 54.000 -0.153 0.000 0.833 247 D CB -0.320 40.500 40.800 0.033 0.000 0.961 247 D HN 0.234 nan 8.370 nan 0.000 0.470 248 L N 1.537 122.355 121.223 -0.674 0.000 1.994 248 L HA -0.154 4.190 4.340 0.008 0.000 0.208 248 L C 1.936 178.448 176.870 -0.596 0.000 1.071 248 L CA 1.828 56.064 54.840 -1.006 0.000 0.745 248 L CB -0.677 40.616 42.059 -1.276 0.000 0.892 248 L HN -0.075 nan 8.230 nan 0.000 0.431 249 E N -0.678 119.320 120.200 -0.337 0.000 2.147 249 E HA -0.233 4.122 4.350 0.008 0.000 0.199 249 E C 0.994 177.502 176.600 -0.154 0.000 1.005 249 E CA 0.658 56.976 56.400 -0.137 0.000 0.810 249 E CB -0.134 29.547 29.700 -0.031 0.000 0.736 249 E HN 0.180 nan 8.360 nan 0.000 0.460 253 E N 0.422 120.597 120.200 -0.042 0.000 2.153 253 E HA -0.140 4.215 4.350 0.008 0.000 0.194 253 E C 2.012 178.644 176.600 0.054 0.000 0.988 253 E CA 1.513 57.914 56.400 0.002 0.000 0.811 253 E CB -0.018 29.678 29.700 -0.007 0.000 0.746 253 E HN 0.532 nan 8.360 nan 0.000 0.466 254 V N 0.540 120.506 119.914 0.086 0.000 2.358 254 V HA -0.201 3.923 4.120 0.008 0.000 0.246 254 V C 2.249 178.475 176.094 0.221 0.000 1.047 254 V CA 1.776 64.182 62.300 0.178 0.000 1.035 254 V CB -0.471 31.532 31.823 0.300 0.000 0.658 254 V HN 0.395 nan 8.190 nan 0.000 0.452 255 I N -0.243 120.458 120.570 0.218 0.000 2.252 255 I HA -0.208 3.966 4.170 0.008 0.000 0.245 255 I C 2.537 178.779 176.117 0.208 0.000 1.102 255 I CA 1.573 63.013 61.300 0.232 0.000 1.385 255 I CB -0.358 37.748 38.000 0.178 0.000 1.064 255 I HN 0.341 nan 8.210 nan 0.000 0.414 256 E N 0.877 121.149 120.200 0.121 0.000 2.072 256 E HA -0.199 4.155 4.350 0.008 0.000 0.191 256 E C 2.378 179.022 176.600 0.074 0.000 0.985 256 E CA 1.187 57.634 56.400 0.078 0.000 0.801 256 E CB -0.210 29.510 29.700 0.033 0.000 0.750 256 E HN 0.509 nan 8.360 nan 0.000 0.452 257 A N 1.475 124.349 122.820 0.088 0.000 1.873 257 A HA -0.236 4.089 4.320 0.008 0.000 0.218 257 A C 2.032 179.671 177.584 0.091 0.000 1.193 257 A CA 1.528 53.611 52.037 0.077 0.000 0.629 257 A CB -0.949 18.105 19.000 0.090 0.000 0.826 257 A HN 0.372 nan 8.150 nan 0.000 0.447 258 F N 1.502 121.475 119.950 0.038 0.000 2.120 258 F HA -0.235 4.296 4.527 0.006 0.000 0.300 258 F C 1.848 177.663 175.800 0.026 0.000 1.095 258 F CA 2.215 60.236 58.000 0.034 0.000 1.249 258 F CB -0.288 38.738 39.000 0.043 0.000 0.995 258 F HN 0.216 nan 8.300 nan 0.000 0.480 259 N N 0.429 119.094 118.700 -0.059 0.000 2.396 259 N HA -0.061 4.684 4.740 0.008 0.000 0.180 259 N C 1.619 177.025 175.510 -0.174 0.000 1.028 259 N CA 0.793 53.753 53.050 -0.149 0.000 0.893 259 N CB -0.304 38.209 38.487 0.043 0.000 0.967 259 N HN 0.426 nan 8.380 nan 0.000 0.440 260 R N -0.623 119.803 120.500 -0.124 0.000 2.297 260 R HA 0.136 4.481 4.340 0.008 0.000 0.197 260 R C 0.825 177.046 176.300 -0.132 0.000 0.943 260 R CA 0.594 56.634 56.100 -0.099 0.000 1.038 260 R CB 0.363 30.634 30.300 -0.049 0.000 0.957 260 R HN 0.200 nan 8.270 nan 0.000 0.484 261 G N 1.180 109.851 108.800 -0.215 0.000 2.184 261 G HA2 -0.226 3.738 3.960 0.008 0.000 0.206 261 G HA3 -0.226 3.738 3.960 0.008 0.000 0.206 261 G C -0.262 174.567 174.900 -0.118 0.000 0.995 261 G CA -0.150 44.825 45.100 -0.209 0.000 0.651 261 G HN 0.341 nan 8.290 nan 0.000 0.511 262 D N 0.894 121.252 120.400 -0.070 0.000 2.472 262 D HA 0.193 4.837 4.640 0.008 0.000 0.248 262 D C 1.356 177.677 176.300 0.034 0.000 1.174 262 D CA 0.121 54.118 54.000 -0.004 0.000 0.883 262 D CB 0.706 41.520 40.800 0.024 0.000 1.149 262 D HN 0.174 nan 8.370 nan 0.000 0.488 263 K N 1.625 122.044 120.400 0.033 0.000 2.404 263 K HA -0.020 4.304 4.320 0.008 0.000 0.194 263 K C 1.602 178.239 176.600 0.062 0.000 1.023 263 K CA 0.130 56.450 56.287 0.054 0.000 1.094 263 K CB -0.082 32.438 32.500 0.034 0.000 0.841 263 K HN 0.385 nan 8.250 nan 0.000 0.523 264 S N 0.049 115.783 115.700 0.055 0.000 2.607 264 S HA 0.023 4.497 4.470 0.008 0.000 0.224 264 S C 0.905 175.547 174.600 0.070 0.000 0.969 264 S CA -0.202 58.029 58.200 0.052 0.000 0.927 264 S CB -0.700 62.525 63.200 0.041 0.000 0.772 264 S HN 0.053 nan 8.310 nan 0.000 0.533 265 V N -2.230 117.746 119.914 0.103 0.000 3.001 265 V HA 0.850 4.974 4.120 0.008 0.000 0.314 265 V C -0.821 175.377 176.094 0.173 0.000 1.099 265 V CA -0.650 61.726 62.300 0.127 0.000 0.989 265 V CB 1.649 33.567 31.823 0.158 0.000 1.040 265 V HN 0.155 nan 8.190 nan 0.000 0.434 266 T N 1.773 116.393 114.554 0.111 0.000 2.848 266 T HA 0.668 5.023 4.350 0.008 0.000 0.285 266 T C -0.711 173.909 174.700 -0.135 0.000 0.995 266 T CA -0.289 61.861 62.100 0.083 0.000 0.970 266 T CB 1.179 70.090 68.868 0.071 0.000 0.976 266 T HN 1.030 nan 8.240 nan 0.000 0.441 267 c N 2.549 120.872 118.600 -0.461 0.000 2.634 267 c HA 0.996 5.570 4.570 0.008 0.000 0.313 267 c C 0.193 174.024 174.090 -0.432 0.000 1.198 267 c CA -0.616 55.311 56.329 -0.670 0.000 1.605 267 c CB 1.177 42.950 42.510 -1.229 0.000 2.196 267 c HN 1.163 nan 8.230 nan 0.000 0.486 268 S N 0.000 115.581 115.700 -0.199 0.000 2.498 268 S HA 0.000 4.475 4.470 0.008 0.000 0.327 268 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 268 S CB 0.000 63.286 63.200 0.143 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517