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 2fpz_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.127 176.117 0.016 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 17 V N 5.069 124.991 119.914 0.014 0.000 2.407 17 V HA 0.867 4.987 4.120 -0.001 0.000 0.278 17 V C 0.912 177.012 176.094 0.011 0.000 1.037 17 V CA 0.734 63.042 62.300 0.015 0.000 0.900 17 V CB 0.831 32.660 31.823 0.011 0.000 0.983 17 V HN 1.179 nan 8.190 nan 0.000 0.459 18 G N 3.733 112.542 108.800 0.015 0.000 2.632 18 G HA2 0.352 4.312 3.960 -0.001 0.000 0.224 18 G HA3 0.352 4.312 3.960 -0.001 0.000 0.224 18 G C 0.501 175.417 174.900 0.027 0.000 1.341 18 G CA -0.405 44.704 45.100 0.015 0.000 0.880 18 G HN 2.309 nan 8.290 nan 0.000 0.566 19 G N -1.864 106.959 108.800 0.038 0.000 2.633 19 G HA2 0.394 4.354 3.960 -0.001 0.000 0.263 19 G HA3 0.394 4.354 3.960 -0.001 0.000 0.263 19 G C -0.018 174.926 174.900 0.074 0.000 1.310 19 G CA 1.806 46.952 45.100 0.077 0.000 0.914 19 G HN 2.553 nan 8.290 nan 0.000 0.569 20 Q N -1.671 118.185 119.800 0.094 0.000 2.878 20 Q HA 0.692 5.032 4.340 -0.001 0.000 0.341 20 Q C -0.399 175.631 176.000 0.051 0.000 0.824 20 Q CA -0.388 55.455 55.803 0.067 0.000 0.811 20 Q CB 0.176 28.956 28.738 0.071 0.000 1.364 20 Q HN 0.916 nan 8.270 nan 0.000 0.514 21 E N 0.216 120.437 120.200 0.035 0.000 2.376 21 E HA 0.446 4.796 4.350 -0.001 0.000 0.266 21 E C -0.761 175.846 176.600 0.012 0.000 1.009 21 E CA -0.121 56.284 56.400 0.009 0.000 0.902 21 E CB 0.566 30.273 29.700 0.013 0.000 0.972 21 E HN 0.584 nan 8.360 nan 0.000 0.439 22 A N 5.742 128.562 122.820 -0.001 0.000 2.425 22 A HA 0.329 4.649 4.320 -0.001 0.000 0.249 22 A C -2.259 175.279 177.584 -0.077 0.000 1.084 22 A CA -1.227 50.824 52.037 0.023 0.000 0.781 22 A CB 0.177 19.272 19.000 0.158 0.000 1.019 22 A HN 0.516 nan 8.150 nan 0.000 0.490 23 P HA 0.198 nan 4.420 nan 0.000 0.272 23 P C 0.833 178.020 177.300 -0.188 0.000 1.223 23 P CA -0.335 62.666 63.100 -0.165 0.000 0.784 23 P CB 0.578 32.145 31.700 -0.221 0.000 0.923 24 R N 2.048 122.486 120.500 -0.105 0.000 2.117 24 R HA -0.168 4.172 4.340 -0.001 0.000 0.243 24 R C 1.830 178.079 176.300 -0.084 0.000 1.143 24 R CA 2.558 58.634 56.100 -0.040 0.000 0.968 24 R CB -1.009 29.300 30.300 0.015 0.000 0.863 24 R HN 0.557 nan 8.270 nan 0.000 0.444 25 S N -0.506 115.094 115.700 -0.167 0.000 2.562 25 S HA 0.070 4.540 4.470 -0.001 0.000 0.221 25 S C 0.142 174.459 174.600 -0.471 0.000 0.975 25 S CA -0.047 58.020 58.200 -0.222 0.000 0.918 25 S CB -0.060 63.038 63.200 -0.171 0.000 0.772 25 S HN 0.171 nan 8.310 nan 0.000 0.531 26 K N 0.688 120.672 120.400 -0.694 0.000 2.098 26 K HA 0.235 4.554 4.320 -0.001 0.000 0.261 26 K C -0.728 175.121 176.600 -1.251 0.000 0.987 26 K CA -0.665 54.858 56.287 -1.273 0.000 0.916 26 K CB 0.306 31.675 32.500 -1.885 0.000 1.039 26 K HN 0.514 nan 8.250 nan 0.000 0.455 27 W N -0.330 120.313 121.300 -1.094 0.000 5.820 27 W HA -0.093 4.567 4.660 -0.000 0.000 0.415 27 W C -1.935 173.754 176.519 -1.384 0.000 1.627 27 W CA -0.887 55.538 57.345 -1.534 0.000 0.991 27 W CB -1.889 27.019 29.460 -0.921 0.000 2.842 27 W HN 0.566 nan 8.180 nan 0.000 1.416 28 P HA -0.184 nan 4.420 nan 0.000 0.225 28 P C 1.274 178.247 177.300 -0.546 0.000 1.148 28 P CA 2.205 64.796 63.100 -0.847 0.000 0.779 28 P CB -0.196 30.909 31.700 -0.992 0.000 0.780 29 W N -1.182 119.987 121.300 -0.219 0.000 3.197 29 W HA 0.329 4.988 4.660 -0.001 0.000 0.274 29 W C 0.455 176.948 176.519 -0.043 0.000 1.297 29 W CA -0.453 56.830 57.345 -0.103 0.000 1.662 29 W CB -1.557 27.870 29.460 -0.055 0.000 1.106 29 W HN -0.172 nan 8.180 nan 0.000 0.663 30 Q N 2.227 121.994 119.800 -0.055 0.000 2.330 30 Q HA 0.313 4.652 4.340 -0.001 0.000 0.279 30 Q C -0.795 175.291 176.000 0.143 0.000 1.024 30 Q CA 0.338 56.173 55.803 0.054 0.000 0.900 30 Q CB 0.956 29.609 28.738 -0.143 0.000 1.221 30 Q HN 0.126 nan 8.270 nan 0.000 0.396 31 V N 2.996 123.034 119.914 0.206 0.000 2.914 31 V HA 0.620 4.739 4.120 -0.001 0.000 0.314 31 V C -0.869 175.400 176.094 0.292 0.000 1.084 31 V CA -0.767 61.656 62.300 0.205 0.000 0.963 31 V CB 2.376 34.271 31.823 0.119 0.000 1.025 31 V HN 0.807 nan 8.190 nan 0.000 0.432 32 S N 2.889 118.685 115.700 0.160 0.000 2.478 32 S HA 0.731 5.201 4.470 -0.001 0.000 0.312 32 S C -1.206 173.355 174.600 -0.065 0.000 1.094 32 S CA -0.480 57.776 58.200 0.093 0.000 1.081 32 S CB 0.878 63.943 63.200 -0.226 0.000 1.007 32 S HN 0.433 nan 8.310 nan 0.000 0.475 33 L N 5.476 126.552 121.223 -0.246 0.000 2.292 33 L HA 0.616 4.956 4.340 -0.001 0.000 0.284 33 L C 0.341 177.049 176.870 -0.270 0.000 1.065 33 L CA 0.002 54.613 54.840 -0.382 0.000 0.806 33 L CB 0.995 42.557 42.059 -0.828 0.000 1.175 33 L HN 0.576 nan 8.230 nan 0.000 0.431 34 R N 2.453 123.057 120.500 0.174 0.000 2.562 34 R HA 0.657 4.997 4.340 -0.001 0.000 0.298 34 R C -1.040 175.671 176.300 0.684 0.000 0.961 34 R CA -0.826 55.542 56.100 0.447 0.000 0.881 34 R CB 2.156 32.689 30.300 0.389 0.000 1.159 34 R HN 0.351 nan 8.270 nan 0.000 0.450 35 V N 3.132 123.335 119.914 0.482 0.000 2.513 35 V HA 0.239 4.358 4.120 -0.001 0.000 0.299 35 V C -0.264 175.767 176.094 -0.106 0.000 1.035 35 V CA -0.734 61.642 62.300 0.126 0.000 0.889 35 V CB 1.454 33.101 31.823 -0.293 0.000 0.988 35 V HN 0.692 nan 8.190 nan 0.000 0.440 36 H N 6.769 125.542 119.070 -0.495 0.000 3.026 36 H HA 0.139 4.694 4.556 -0.001 0.000 0.289 36 H C -0.258 174.675 175.328 -0.659 0.000 1.022 36 H CA 0.245 55.623 56.048 -1.118 0.000 1.477 36 H CB -0.184 28.986 29.762 -0.986 0.000 1.510 36 H HN 0.762 nan 8.280 nan 0.000 0.535 37 Y N 2.575 122.725 120.300 -0.250 0.000 3.185 37 Y HA -0.212 4.338 4.550 -0.001 0.000 0.351 37 Y C -0.214 175.530 175.900 -0.260 0.000 1.269 37 Y CA -0.613 57.341 58.100 -0.243 0.000 1.494 37 Y CB -0.116 38.231 38.460 -0.189 0.000 1.260 37 Y HN 0.533 nan 8.280 nan 0.000 0.650 38 W N 4.826 126.100 121.300 -0.043 0.000 2.429 38 W HA 0.216 4.875 4.660 -0.000 0.000 0.431 38 W C 0.318 176.878 176.519 0.067 0.000 1.038 38 W CA -0.356 56.958 57.345 -0.051 0.000 1.635 38 W CB -0.017 29.452 29.460 0.016 0.000 1.721 38 W HN 0.494 nan 8.180 nan 0.000 0.366 39 M N 3.067 122.618 119.600 -0.083 0.000 2.211 39 M HA 0.131 4.610 4.480 -0.001 0.000 0.356 39 M C 0.372 176.847 176.300 0.292 0.000 1.216 39 M CA -0.513 54.795 55.300 0.014 0.000 1.134 39 M CB 0.501 32.822 32.600 -0.464 0.000 1.564 39 M HN 0.393 nan 8.290 nan 0.000 0.463 40 H N 4.717 123.944 119.070 0.261 0.000 2.803 40 H HA 0.182 4.737 4.556 -0.001 0.000 0.330 40 H C -0.360 175.085 175.328 0.195 0.000 1.057 40 H CA 0.541 56.646 56.048 0.095 0.000 1.458 40 H CB 0.397 30.085 29.762 -0.123 0.000 1.470 40 H HN 0.633 nan 8.280 nan 0.000 0.560 41 F N 0.903 120.513 119.950 -0.567 0.000 2.856 41 F HA 0.427 4.954 4.527 -0.000 0.000 0.338 41 F C -0.475 175.077 175.800 -0.414 0.000 1.005 41 F CA -0.737 57.056 58.000 -0.345 0.000 1.155 41 F CB 0.009 38.922 39.000 -0.146 0.000 1.010 41 F HN 0.464 nan 8.300 nan 0.000 0.587 42 c N 0.622 118.454 118.600 -1.280 0.000 3.288 42 c HA 0.804 5.374 4.570 -0.001 0.000 0.318 42 c C 0.645 174.480 174.090 -0.425 0.000 1.356 42 c CA -0.494 55.416 56.329 -0.699 0.000 1.359 42 c CB 1.208 43.331 42.510 -0.644 0.000 1.688 42 c HN 0.697 nan 8.230 nan 0.000 0.467 43 G N -0.206 108.543 108.800 -0.085 0.000 2.531 43 G HA2 0.809 4.769 3.960 -0.001 0.000 0.313 43 G HA3 0.809 4.769 3.960 -0.001 0.000 0.313 43 G C -0.324 174.572 174.900 -0.007 0.000 1.238 43 G CA 0.193 45.344 45.100 0.085 0.000 0.994 43 G HN 1.428 nan 8.290 nan 0.000 0.493 44 G N -1.564 107.273 108.800 0.061 0.000 2.506 44 G HA2 0.646 4.606 3.960 -0.001 0.000 0.292 44 G HA3 0.646 4.606 3.960 -0.001 0.000 0.292 44 G C -0.950 174.016 174.900 0.110 0.000 1.425 44 G CA 0.322 45.454 45.100 0.052 0.000 0.788 44 G HN 1.531 nan 8.290 nan 0.000 0.490 45 S N -1.091 114.679 115.700 0.117 0.000 2.549 45 S HA 0.682 5.151 4.470 -0.001 0.000 0.280 45 S C -1.239 173.461 174.600 0.167 0.000 1.109 45 S CA -0.731 57.572 58.200 0.171 0.000 0.905 45 S CB 2.018 65.285 63.200 0.111 0.000 1.081 45 S HN 1.175 nan 8.310 nan 0.000 0.477 46 L N 3.237 124.589 121.223 0.215 0.000 2.278 46 L HA 0.532 4.871 4.340 -0.001 0.000 0.287 46 L C 0.490 177.482 176.870 0.203 0.000 1.072 46 L CA -0.284 54.678 54.840 0.205 0.000 0.819 46 L CB 0.341 42.518 42.059 0.197 0.000 1.176 46 L HN 0.852 nan 8.230 nan 0.000 0.435 47 I N 1.310 122.009 120.570 0.214 0.000 4.082 47 I HA 0.376 4.545 4.170 -0.001 0.000 0.337 47 I C -0.051 176.234 176.117 0.280 0.000 1.352 47 I CA -0.182 61.234 61.300 0.194 0.000 1.097 47 I CB 0.028 38.116 38.000 0.147 0.000 1.048 47 I HN 0.559 nan 8.210 nan 0.000 0.393 48 H N 1.070 120.263 119.070 0.205 0.000 3.094 48 H HA 0.242 4.798 4.556 -0.000 0.000 0.335 48 H C -2.763 172.695 175.328 0.217 0.000 1.254 48 H CA -0.799 55.383 56.048 0.222 0.000 1.240 48 H CB 2.288 32.223 29.762 0.289 0.000 1.936 48 H HN -0.302 nan 8.280 nan 0.000 0.536 49 P HA -0.138 nan 4.420 nan 0.000 0.219 49 P C 0.756 178.167 177.300 0.185 0.000 1.144 49 P CA 1.535 64.659 63.100 0.040 0.000 0.806 49 P CB 0.274 31.920 31.700 -0.089 0.000 0.771 50 Q N -3.196 116.883 119.800 0.465 0.000 2.149 50 Q HA 0.138 4.477 4.340 -0.001 0.000 0.221 50 Q C -0.901 174.993 176.000 -0.175 0.000 0.807 50 Q CA -0.225 55.656 55.803 0.130 0.000 1.000 50 Q CB 0.440 29.222 28.738 0.074 0.000 1.157 50 Q HN 0.092 nan 8.270 nan 0.000 0.487 51 W N -0.269 121.136 121.300 0.175 0.000 2.915 51 W HA 0.587 5.247 4.660 -0.001 0.000 0.337 51 W C -1.094 175.477 176.519 0.088 0.000 1.102 51 W CA -0.711 56.684 57.345 0.084 0.000 1.224 51 W CB 1.570 31.048 29.460 0.030 0.000 1.416 51 W HN -0.336 nan 8.180 nan 0.000 0.503 52 V N 4.254 124.335 119.914 0.278 0.000 2.495 52 V HA 0.442 4.562 4.120 -0.001 0.000 0.298 52 V C -0.797 175.409 176.094 0.187 0.000 1.031 52 V CA -1.058 61.355 62.300 0.187 0.000 0.871 52 V CB 1.534 33.417 31.823 0.101 0.000 0.988 52 V HN 0.394 nan 8.190 nan 0.000 0.432 53 L N 4.812 126.125 121.223 0.150 0.000 2.307 53 L HA 0.856 5.196 4.340 -0.001 0.000 0.282 53 L C 0.012 176.928 176.870 0.076 0.000 1.051 53 L CA 1.097 56.012 54.840 0.126 0.000 0.804 53 L CB 1.708 43.833 42.059 0.109 0.000 1.197 53 L HN 0.864 nan 8.230 nan 0.000 0.431 54 T N 2.946 117.530 114.554 0.049 0.000 2.645 54 T HA 0.811 5.161 4.350 -0.001 0.000 0.300 54 T C -1.413 173.241 174.700 -0.076 0.000 1.210 54 T CA -0.061 62.028 62.100 -0.020 0.000 1.034 54 T CB 0.986 69.824 68.868 -0.049 0.000 1.537 54 T HN 0.890 nan 8.240 nan 0.000 0.492 55 A N 0.490 123.208 122.820 -0.169 0.000 2.306 55 A HA 0.757 5.076 4.320 -0.001 0.000 0.314 55 A C 1.428 178.776 177.584 -0.394 0.000 1.164 55 A CA 0.215 52.086 52.037 -0.275 0.000 0.822 55 A CB 0.505 19.291 19.000 -0.356 0.000 1.130 55 A HN 1.215 nan 8.150 nan 0.000 0.496 56 A N 1.245 123.738 122.820 -0.546 0.000 1.933 56 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 56 A C 1.804 178.942 177.584 -0.744 0.000 1.175 56 A CA 1.836 53.404 52.037 -0.782 0.000 0.628 56 A CB -1.065 17.078 19.000 -1.429 0.000 0.814 56 A HN 1.111 nan 8.150 nan 0.000 0.444 57 H N -1.755 116.927 119.070 -0.646 0.000 2.543 57 H HA -0.079 4.477 4.556 -0.001 0.000 0.286 57 H C 1.733 177.047 175.328 -0.024 0.000 1.037 57 H CA 1.362 57.323 56.048 -0.145 0.000 1.250 57 H CB -0.652 29.152 29.762 0.070 0.000 1.373 57 H HN 0.429 nan 8.280 nan 0.000 0.580 58 c N 1.430 119.796 118.600 -0.391 0.000 2.464 58 c HA 0.140 4.710 4.570 -0.001 0.000 0.278 58 c C 1.429 175.583 174.090 0.106 0.000 1.375 58 c CA 0.317 56.590 56.329 -0.094 0.000 1.761 58 c CB -0.463 41.950 42.510 -0.160 0.000 1.944 58 c HN 0.536 nan 8.230 nan 0.000 0.509 59 V N -1.959 117.957 119.914 0.003 0.000 3.001 59 V HA 0.510 4.630 4.120 -0.001 0.000 0.314 59 V C -0.578 175.532 176.094 0.028 0.000 1.099 59 V CA -0.964 61.360 62.300 0.039 0.000 0.989 59 V CB 0.919 32.769 31.823 0.045 0.000 1.040 59 V HN 0.087 nan 8.190 nan 0.000 0.434 60 D N 0.989 121.387 120.400 -0.004 0.000 3.450 60 D HA -0.131 4.509 4.640 -0.001 0.000 0.202 60 D C 1.096 177.411 176.300 0.026 0.000 1.070 60 D CA 0.908 54.911 54.000 0.005 0.000 0.743 60 D CB 0.421 41.216 40.800 -0.009 0.000 1.157 60 D HN 0.647 nan 8.370 nan 0.000 0.557 61 L N 4.037 125.279 121.223 0.032 0.000 2.042 61 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 61 L C 2.582 179.497 176.870 0.075 0.000 1.076 61 L CA 1.567 56.434 54.840 0.045 0.000 0.749 61 L CB -0.555 41.520 42.059 0.026 0.000 0.893 61 L HN 0.584 nan 8.230 nan 0.000 0.432 62 A N 0.128 122.991 122.820 0.073 0.000 1.986 62 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 62 A C 2.282 179.999 177.584 0.223 0.000 1.171 62 A CA 1.865 53.972 52.037 0.116 0.000 0.640 62 A CB -0.660 18.385 19.000 0.075 0.000 0.811 62 A HN 0.438 nan 8.150 nan 0.000 0.451 63 A N -1.915 121.003 122.820 0.165 0.000 2.259 63 A HA 0.472 4.792 4.320 -0.001 0.000 0.208 63 A C 0.484 178.282 177.584 0.356 0.000 1.201 63 A CA 0.332 52.492 52.037 0.204 0.000 0.824 63 A CB -0.454 18.557 19.000 0.019 0.000 0.838 63 A HN 0.660 nan 8.150 nan 0.000 0.485 64 L N -0.698 120.732 121.223 0.344 0.000 2.381 64 L HA 0.736 5.076 4.340 -0.001 0.000 0.268 64 L C -0.531 176.451 176.870 0.186 0.000 0.997 64 L CA -0.510 54.525 54.840 0.326 0.000 0.818 64 L CB 1.722 43.904 42.059 0.204 0.000 1.310 64 L HN 0.222 nan 8.230 nan 0.000 0.416 65 R N 2.876 123.442 120.500 0.110 0.000 2.707 65 R HA 0.731 5.070 4.340 -0.001 0.000 0.272 65 R C -1.758 174.494 176.300 -0.080 0.000 1.011 65 R CA -0.959 55.055 56.100 -0.144 0.000 0.893 65 R CB 2.448 32.391 30.300 -0.595 0.000 1.233 65 R HN 0.444 nan 8.270 nan 0.000 0.464 66 V N 1.958 121.807 119.914 -0.108 0.000 2.547 66 V HA 0.310 4.429 4.120 -0.001 0.000 0.299 66 V C -0.557 175.480 176.094 -0.096 0.000 1.040 66 V CA -0.600 61.654 62.300 -0.077 0.000 0.913 66 V CB 1.752 33.546 31.823 -0.049 0.000 0.992 66 V HN 0.616 nan 8.190 nan 0.000 0.449 67 Q N 3.809 123.562 119.800 -0.079 0.000 2.327 67 Q HA 0.572 4.912 4.340 -0.001 0.000 0.270 67 Q C -1.099 174.881 176.000 -0.034 0.000 1.022 67 Q CA -0.264 55.486 55.803 -0.087 0.000 0.773 67 Q CB 1.424 30.075 28.738 -0.145 0.000 1.251 67 Q HN 0.670 nan 8.270 nan 0.000 0.457 68 L N 1.828 123.043 121.223 -0.014 0.000 2.475 68 L HA 0.423 4.763 4.340 -0.001 0.000 0.250 68 L C 0.518 177.413 176.870 0.043 0.000 1.224 68 L CA -0.984 53.869 54.840 0.022 0.000 0.821 68 L CB 0.191 42.260 42.059 0.016 0.000 1.141 68 L HN 0.661 nan 8.230 nan 0.000 0.494 69 R N 1.889 122.407 120.500 0.030 0.000 2.486 69 R HA -0.084 4.256 4.340 -0.001 0.000 0.304 69 R C -0.635 175.708 176.300 0.071 0.000 0.913 69 R CA 0.742 56.852 56.100 0.016 0.000 1.124 69 R CB -0.311 29.857 30.300 -0.220 0.000 0.891 69 R HN 0.685 nan 8.270 nan 0.000 0.410 70 E N 2.877 123.184 120.200 0.178 0.000 2.366 70 E HA 0.146 4.496 4.350 -0.001 0.000 0.278 70 E C -0.567 176.186 176.600 0.256 0.000 0.923 70 E CA -0.961 55.551 56.400 0.187 0.000 0.761 70 E CB 1.247 30.996 29.700 0.082 0.000 1.231 70 E HN 0.416 nan 8.360 nan 0.000 0.443 71 Q N 0.732 120.652 119.800 0.200 0.000 2.046 71 Q HA -0.005 4.335 4.340 -0.001 0.000 0.200 71 Q C -0.100 175.851 176.000 -0.080 0.000 0.975 71 Q CA 1.565 57.407 55.803 0.065 0.000 0.836 71 Q CB -0.123 28.660 28.738 0.075 0.000 0.896 71 Q HN 0.554 nan 8.270 nan 0.000 0.428 72 H N -1.126 118.103 119.070 0.265 0.000 2.589 72 H HA 0.371 4.927 4.556 -0.001 0.000 0.351 72 H C -0.543 174.828 175.328 0.071 0.000 1.074 72 H CA -0.608 55.591 56.048 0.251 0.000 1.203 72 H CB 1.234 31.151 29.762 0.258 0.000 1.558 72 H HN -0.032 nan 8.280 nan 0.000 0.522 73 L N 3.468 124.633 121.223 -0.096 0.000 2.514 73 L HA -0.126 4.213 4.340 -0.001 0.000 0.280 73 L C 0.356 177.031 176.870 -0.326 0.000 1.223 73 L CA 0.382 54.819 54.840 -0.673 0.000 0.864 73 L CB -0.030 41.211 42.059 -1.364 0.000 1.118 73 L HN 0.892 nan 8.230 nan 0.000 0.494 74 Y N -0.427 119.862 120.300 -0.020 0.000 4.155 74 Y HA -0.404 4.146 4.550 -0.000 0.000 0.345 74 Y C 0.648 176.650 175.900 0.170 0.000 1.140 74 Y CA 1.242 59.378 58.100 0.061 0.000 2.047 74 Y CB -2.333 36.143 38.460 0.026 0.000 0.946 74 Y HN 0.553 nan 8.280 nan 0.000 0.456 80 D N 1.994 122.395 120.400 0.001 0.000 2.443 80 D HA 0.108 4.747 4.640 -0.001 0.000 0.239 80 D C 0.332 176.607 176.300 -0.042 0.000 1.136 80 D CA 0.734 54.724 54.000 -0.017 0.000 0.879 80 D CB 0.681 41.499 40.800 0.030 0.000 1.195 80 D HN 0.082 nan 8.370 nan 0.000 0.443 81 Q N 1.720 121.480 119.800 -0.067 0.000 3.605 81 Q HA 0.191 4.531 4.340 -0.001 0.000 0.222 81 Q C -0.948 174.986 176.000 -0.110 0.000 0.915 81 Q CA -0.756 55.002 55.803 -0.075 0.000 0.731 81 Q CB 0.935 29.640 28.738 -0.055 0.000 1.423 81 Q HN 0.148 nan 8.270 nan 0.000 0.446 82 L N 1.873 122.995 121.223 -0.168 0.000 2.490 82 L HA 0.199 4.538 4.340 -0.001 0.000 0.274 82 L C -0.181 176.558 176.870 -0.218 0.000 1.201 82 L CA 0.800 55.488 54.840 -0.253 0.000 0.869 82 L CB 0.110 41.883 42.059 -0.476 0.000 1.123 82 L HN 0.430 nan 8.230 nan 0.000 0.484 83 L N 6.159 127.269 121.223 -0.190 0.000 2.341 83 L HA 0.534 4.873 4.340 -0.001 0.000 0.278 83 L C -2.082 174.697 176.870 -0.153 0.000 1.005 83 L CA -1.801 52.953 54.840 -0.143 0.000 0.818 83 L CB 1.965 43.966 42.059 -0.096 0.000 1.259 83 L HN 0.470 nan 8.230 nan 0.000 0.418 84 P HA 0.179 nan 4.420 nan 0.000 0.274 84 P C -0.933 176.315 177.300 -0.085 0.000 1.237 84 P CA -0.321 62.716 63.100 -0.104 0.000 0.793 84 P CB 1.831 33.484 31.700 -0.078 0.000 0.977 85 V N 1.451 121.327 119.914 -0.064 0.000 2.555 85 V HA 0.177 4.296 4.120 -0.001 0.000 0.302 85 V C 1.536 177.586 176.094 -0.072 0.000 1.038 85 V CA 0.013 62.267 62.300 -0.076 0.000 0.887 85 V CB 1.394 33.188 31.823 -0.049 0.000 0.991 85 V HN 0.744 nan 8.190 nan 0.000 0.434 86 S N 3.820 119.453 115.700 -0.111 0.000 2.483 86 S HA 0.315 4.785 4.470 -0.001 0.000 0.221 86 S C 0.701 175.251 174.600 -0.083 0.000 1.030 86 S CA -0.134 58.011 58.200 -0.091 0.000 0.925 86 S CB 0.308 63.443 63.200 -0.108 0.000 0.795 86 S HN 0.655 nan 8.310 nan 0.000 0.511 87 R N -0.063 120.366 120.500 -0.118 0.000 2.668 87 R HA 0.580 4.920 4.340 -0.001 0.000 0.272 87 R C -1.766 174.503 176.300 -0.053 0.000 1.019 87 R CA -0.506 55.548 56.100 -0.076 0.000 0.894 87 R CB 1.852 32.106 30.300 -0.077 0.000 1.228 87 R HN 0.224 nan 8.270 nan 0.000 0.460 88 I N 3.879 124.446 120.570 -0.004 0.000 2.410 88 I HA 0.431 4.601 4.170 -0.001 0.000 0.286 88 I C -0.429 175.707 176.117 0.032 0.000 1.009 88 I CA -0.556 60.758 61.300 0.023 0.000 1.111 88 I CB 1.732 39.751 38.000 0.033 0.000 1.262 88 I HN 0.365 nan 8.210 nan 0.000 0.443 89 I N 7.029 127.624 120.570 0.042 0.000 2.382 89 I HA 0.418 4.587 4.170 -0.001 0.000 0.286 89 I C -0.596 175.629 176.117 0.179 0.000 1.002 89 I CA -0.813 60.496 61.300 0.015 0.000 1.135 89 I CB 1.937 39.763 38.000 -0.290 0.000 1.288 89 I HN 0.165 nan 8.210 nan 0.000 0.448 90 V N 5.035 125.057 119.914 0.181 0.000 2.513 90 V HA 0.253 4.373 4.120 -0.001 0.000 0.299 90 V C 0.279 176.441 176.094 0.114 0.000 1.035 90 V CA -0.798 61.580 62.300 0.131 0.000 0.889 90 V CB 1.629 33.492 31.823 0.066 0.000 0.988 90 V HN 0.607 nan 8.190 nan 0.000 0.440 91 H N 8.152 127.021 119.070 -0.335 0.000 3.157 91 H HA 0.032 4.587 4.556 -0.001 0.000 0.299 91 H C -1.405 173.835 175.328 -0.148 0.000 0.961 91 H CA -1.044 54.627 56.048 -0.627 0.000 1.428 91 H CB 1.584 30.708 29.762 -1.063 0.000 1.459 91 H HN 0.416 nan 8.280 nan 0.000 0.566 92 P HA -0.152 nan 4.420 nan 0.000 0.223 92 P C 0.878 178.305 177.300 0.212 0.000 1.144 92 P CA 0.943 64.121 63.100 0.130 0.000 0.783 92 P CB 0.458 32.207 31.700 0.082 0.000 0.771 93 Q N -1.355 118.672 119.800 0.379 0.000 2.451 93 Q HA 0.064 4.403 4.340 -0.001 0.000 0.206 93 Q C 0.498 176.580 176.000 0.137 0.000 0.947 93 Q CA -0.091 55.839 55.803 0.212 0.000 0.937 93 Q CB -0.334 28.493 28.738 0.149 0.000 1.025 93 Q HN 0.322 nan 8.270 nan 0.000 0.511 94 F N 0.096 120.058 119.950 0.020 0.000 2.412 94 F HA 0.095 4.622 4.527 -0.000 0.000 0.348 94 F C 0.550 176.398 175.800 0.081 0.000 1.102 94 F CA -0.125 57.864 58.000 -0.018 0.000 1.196 94 F CB 0.502 39.454 39.000 -0.081 0.000 1.144 94 F HN -0.090 nan 8.300 nan 0.000 0.541 95 Y N 2.498 122.047 120.300 -1.253 0.000 2.713 95 Y HA 0.189 4.738 4.550 -0.001 0.000 0.265 95 Y C -0.029 175.082 175.900 -1.314 0.000 1.177 95 Y CA 0.869 58.345 58.100 -1.041 0.000 1.144 95 Y CB 0.271 38.456 38.460 -0.458 0.000 1.360 95 Y HN 0.616 nan 8.280 nan 0.000 0.491 96 T N -1.987 111.874 114.554 -1.154 0.000 2.900 96 T HA 0.635 4.985 4.350 -0.001 0.000 0.303 96 T C 0.750 175.243 174.700 -0.346 0.000 1.142 96 T CA -0.276 61.402 62.100 -0.704 0.000 1.007 96 T CB 1.529 70.141 68.868 -0.427 0.000 1.156 96 T HN 0.192 nan 8.240 nan 0.000 0.490 97 A N 0.968 123.684 122.820 -0.173 0.000 1.933 97 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 97 A C 2.110 179.271 177.584 -0.705 0.000 1.175 97 A CA 1.670 53.570 52.037 -0.228 0.000 0.628 97 A CB -0.981 17.834 19.000 -0.308 0.000 0.814 97 A HN 0.817 nan 8.150 nan 0.000 0.444 98 Q N -0.277 118.949 119.800 -0.957 0.000 2.224 98 Q HA 0.051 4.390 4.340 -0.001 0.000 0.203 98 Q C 1.789 177.522 176.000 -0.445 0.000 0.970 98 Q CA 1.255 56.426 55.803 -1.053 0.000 0.865 98 Q CB -0.343 27.852 28.738 -0.907 0.000 0.922 98 Q HN 0.772 nan 8.270 nan 0.000 0.445 99 I N -1.170 119.212 120.570 -0.313 0.000 2.480 99 I HA 0.074 4.244 4.170 -0.001 0.000 0.251 99 I C 1.059 177.112 176.117 -0.106 0.000 1.124 99 I CA 0.767 61.963 61.300 -0.174 0.000 1.444 99 I CB 0.003 37.910 38.000 -0.155 0.000 1.098 99 I HN 0.291 nan 8.210 nan 0.000 0.428 100 G N -0.582 108.168 108.800 -0.083 0.000 2.343 100 G HA2 0.253 4.213 3.960 -0.001 0.000 0.465 100 G HA3 0.253 4.213 3.960 -0.001 0.000 0.465 100 G C 0.133 175.053 174.900 0.034 0.000 1.282 100 G CA -0.410 44.687 45.100 -0.006 0.000 0.996 100 G HN 0.788 nan 8.290 nan 0.000 0.521 101 A N -1.146 121.642 122.820 -0.053 0.000 2.872 101 A HA -0.082 4.238 4.320 -0.001 0.000 0.273 101 A C 0.620 178.015 177.584 -0.314 0.000 1.442 101 A CA 1.999 53.798 52.037 -0.396 0.000 0.801 101 A CB -1.655 17.094 19.000 -0.418 0.000 1.031 101 A HN 2.229 nan 8.150 nan 0.000 0.582 102 D N 0.181 120.493 120.400 -0.146 0.000 2.545 102 D HA 0.491 5.131 4.640 -0.001 0.000 0.227 102 D C -0.153 175.940 176.300 -0.344 0.000 1.150 102 D CA 0.635 54.497 54.000 -0.229 0.000 1.046 102 D CB -0.397 40.431 40.800 0.047 0.000 1.098 102 D HN 0.699 nan 8.370 nan 0.000 0.502 103 I N 0.928 121.204 120.570 -0.491 0.000 2.775 103 I HA 0.640 4.809 4.170 -0.001 0.000 0.295 103 I C -1.796 174.148 176.117 -0.288 0.000 1.287 103 I CA -0.538 60.551 61.300 -0.353 0.000 1.029 103 I CB 1.695 39.453 38.000 -0.403 0.000 1.282 103 I HN 0.263 nan 8.210 nan 0.000 0.426 104 A N 6.841 129.633 122.820 -0.047 0.000 2.593 104 A HA 0.879 5.199 4.320 -0.001 0.000 0.290 104 A C -2.184 175.544 177.584 0.240 0.000 1.126 104 A CA -0.588 51.530 52.037 0.135 0.000 0.695 104 A CB 1.911 20.902 19.000 -0.016 0.000 1.290 104 A HN 0.611 nan 8.150 nan 0.000 0.414 105 L N 0.449 121.826 121.223 0.256 0.000 2.386 105 L HA 0.608 4.947 4.340 -0.001 0.000 0.271 105 L C -1.228 175.764 176.870 0.204 0.000 0.993 105 L CA -0.449 54.528 54.840 0.228 0.000 0.819 105 L CB 1.954 44.108 42.059 0.159 0.000 1.294 105 L HN 0.602 nan 8.230 nan 0.000 0.414 106 L N 2.540 123.878 121.223 0.191 0.000 2.325 106 L HA 0.502 4.842 4.340 -0.001 0.000 0.281 106 L C -0.333 176.462 176.870 -0.125 0.000 1.004 106 L CA -0.424 54.441 54.840 0.041 0.000 0.823 106 L CB 1.991 44.061 42.059 0.019 0.000 1.236 106 L HN 0.595 nan 8.230 nan 0.000 0.415 107 E N 4.057 124.000 120.200 -0.428 0.000 2.174 107 E HA 0.466 4.816 4.350 -0.001 0.000 0.282 107 E C -0.968 175.337 176.600 -0.492 0.000 0.992 107 E CA -0.654 55.175 56.400 -0.950 0.000 0.803 107 E CB 1.207 30.044 29.700 -1.437 0.000 1.090 107 E HN 0.498 nan 8.360 nan 0.000 0.396 108 L N 3.909 124.884 121.223 -0.413 0.000 2.453 108 L HA 0.147 4.486 4.340 -0.001 0.000 0.261 108 L C 1.404 178.149 176.870 -0.208 0.000 1.179 108 L CA -0.133 54.570 54.840 -0.227 0.000 0.813 108 L CB 0.646 42.616 42.059 -0.148 0.000 1.110 108 L HN 0.739 nan 8.230 nan 0.000 0.466 109 E N 0.297 120.416 120.200 -0.136 0.000 2.268 109 E HA -0.068 4.282 4.350 -0.001 0.000 0.195 109 E C -0.288 176.264 176.600 -0.080 0.000 0.995 109 E CA 0.775 57.114 56.400 -0.102 0.000 0.836 109 E CB 0.301 29.957 29.700 -0.073 0.000 0.763 109 E HN 0.455 nan 8.360 nan 0.000 0.491 110 E N 0.173 120.328 120.200 -0.074 0.000 2.356 110 E HA 0.277 4.627 4.350 -0.001 0.000 0.275 110 E C -2.603 173.976 176.600 -0.034 0.000 0.904 110 E CA -2.226 54.147 56.400 -0.044 0.000 0.757 110 E CB 1.824 31.505 29.700 -0.032 0.000 1.232 110 E HN -0.087 nan 8.360 nan 0.000 0.442 111 P HA 0.104 nan 4.420 nan 0.000 0.275 111 P C 0.076 177.385 177.300 0.015 0.000 1.228 111 P CA -0.393 62.722 63.100 0.026 0.000 0.786 111 P CB 0.898 32.630 31.700 0.053 0.000 0.927 112 V N -0.557 119.372 119.914 0.024 0.000 2.837 112 V HA 0.546 4.666 4.120 -0.001 0.000 0.310 112 V C 0.118 176.226 176.094 0.024 0.000 1.059 112 V CA -0.948 61.365 62.300 0.021 0.000 1.004 112 V CB 0.760 32.600 31.823 0.029 0.000 1.045 112 V HN 0.194 nan 8.190 nan 0.000 0.465 113 K N 2.563 122.977 120.400 0.024 0.000 2.227 113 K HA 0.582 4.902 4.320 -0.001 0.000 0.280 113 K C -0.315 176.310 176.600 0.043 0.000 1.041 113 K CA -0.170 56.133 56.287 0.026 0.000 0.905 113 K CB 1.132 33.644 32.500 0.020 0.000 1.068 113 K HN 0.940 nan 8.250 nan 0.000 0.470 114 V N 0.269 120.213 119.914 0.049 0.000 2.973 114 V HA 0.878 4.997 4.120 -0.001 0.000 0.314 114 V C 0.006 176.148 176.094 0.080 0.000 1.066 114 V CA -0.460 61.890 62.300 0.082 0.000 1.021 114 V CB 1.530 33.412 31.823 0.099 0.000 1.076 114 V HN 0.868 nan 8.190 nan 0.000 0.462 115 S N 0.310 116.082 115.700 0.121 0.000 2.703 115 S HA 0.367 4.837 4.470 -0.001 0.000 0.273 115 S C 0.829 175.540 174.600 0.186 0.000 1.178 115 S CA 0.023 58.288 58.200 0.109 0.000 0.838 115 S CB 0.701 63.957 63.200 0.094 0.000 1.178 115 S HN 1.973 nan 8.310 nan 0.000 0.494 116 S N 0.004 115.793 115.700 0.147 0.000 2.423 116 S HA -0.159 4.311 4.470 -0.001 0.000 0.231 116 S C 1.489 176.193 174.600 0.173 0.000 1.014 116 S CA 1.823 60.132 58.200 0.181 0.000 0.965 116 S CB -0.900 62.355 63.200 0.092 0.000 0.785 116 S HN 0.881 nan 8.310 nan 0.000 0.495 117 H N 0.505 119.594 119.070 0.031 0.000 2.525 117 H HA 0.427 4.983 4.556 -0.001 0.000 0.275 117 H C -0.333 174.951 175.328 -0.074 0.000 0.984 117 H CA 0.932 56.953 56.048 -0.046 0.000 1.264 117 H CB 0.406 30.143 29.762 -0.041 0.000 1.432 117 H HN 0.261 nan 8.280 nan 0.000 0.549 118 V N 3.594 123.499 119.914 -0.015 0.000 2.532 118 V HA 0.294 4.413 4.120 -0.001 0.000 0.294 118 V C -0.876 175.269 176.094 0.085 0.000 1.036 118 V CA -0.613 61.650 62.300 -0.062 0.000 0.876 118 V CB 1.288 33.118 31.823 0.012 0.000 1.012 118 V HN 0.600 nan 8.190 nan 0.000 0.432 119 H N 1.558 120.655 119.070 0.045 0.000 2.948 119 H HA 0.546 5.102 4.556 -0.000 0.000 0.315 119 H C -0.405 175.054 175.328 0.217 0.000 1.360 119 H CA -0.281 55.833 56.048 0.110 0.000 1.125 119 H CB 1.773 31.595 29.762 0.100 0.000 1.844 119 H HN 0.534 nan 8.280 nan 0.000 0.529 120 T N -0.748 114.057 114.554 0.420 0.000 2.860 120 T HA 0.347 4.697 4.350 -0.001 0.000 0.299 120 T C 0.262 175.213 174.700 0.418 0.000 1.045 120 T CA -0.520 61.787 62.100 0.345 0.000 1.071 120 T CB 1.269 70.272 68.868 0.225 0.000 0.985 120 T HN 0.428 nan 8.240 nan 0.000 0.537 121 V N 1.361 121.363 119.914 0.147 0.000 2.630 121 V HA 0.529 4.648 4.120 -0.001 0.000 0.305 121 V C 0.156 176.183 176.094 -0.113 0.000 1.046 121 V CA -0.580 61.557 62.300 -0.272 0.000 0.934 121 V CB 1.912 33.088 31.823 -1.077 0.000 1.003 121 V HN 1.203 nan 8.190 nan 0.000 0.451 122 T N 7.492 121.989 114.554 -0.095 0.000 2.817 122 T HA 0.462 4.812 4.350 -0.001 0.000 0.293 122 T C -0.100 174.606 174.700 0.011 0.000 0.964 122 T CA -0.115 61.993 62.100 0.015 0.000 1.085 122 T CB 0.583 69.492 68.868 0.069 0.000 0.921 122 T HN 0.510 nan 8.240 nan 0.000 0.502 123 L N 5.830 127.088 121.223 0.058 0.000 2.395 123 L HA 0.366 4.705 4.340 -0.001 0.000 0.269 123 L C -1.547 175.398 176.870 0.124 0.000 1.133 123 L CA -2.034 52.855 54.840 0.082 0.000 0.812 123 L CB 0.412 42.528 42.059 0.094 0.000 1.125 123 L HN 0.396 nan 8.230 nan 0.000 0.452 124 P HA 0.260 nan 4.420 nan 0.000 0.274 124 P C -2.666 174.715 177.300 0.134 0.000 1.231 124 P CA -1.487 61.731 63.100 0.197 0.000 0.790 124 P CB 0.130 32.065 31.700 0.392 0.000 0.951 125 P HA 0.094 nan 4.420 nan 0.000 0.272 125 P C 0.857 178.183 177.300 0.042 0.000 1.223 125 P CA -0.047 63.082 63.100 0.048 0.000 0.784 125 P CB 0.222 31.925 31.700 0.005 0.000 0.923 126 A N 2.172 125.020 122.820 0.046 0.000 1.948 126 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 126 A C 2.036 179.622 177.584 0.003 0.000 1.177 126 A CA 2.477 54.535 52.037 0.034 0.000 0.636 126 A CB -1.684 17.330 19.000 0.024 0.000 0.815 126 A HN 0.622 nan 8.150 nan 0.000 0.449 127 S N -0.593 115.094 115.700 -0.022 0.000 2.489 127 S HA 0.017 4.487 4.470 -0.001 0.000 0.228 127 S C 0.713 175.256 174.600 -0.095 0.000 0.995 127 S CA 0.600 58.772 58.200 -0.047 0.000 0.934 127 S CB -0.250 62.922 63.200 -0.046 0.000 0.771 127 S HN 0.497 nan 8.310 nan 0.000 0.522 128 E N 2.762 122.873 120.200 -0.148 0.000 2.417 128 E HA 0.154 4.504 4.350 -0.001 0.000 0.261 128 E C 1.026 177.409 176.600 -0.362 0.000 1.000 128 E CA 0.610 56.794 56.400 -0.360 0.000 0.919 128 E CB 0.945 30.308 29.700 -0.562 0.000 0.955 128 E HN 0.412 nan 8.360 nan 0.000 0.455 129 T N 1.560 115.901 114.554 -0.355 0.000 2.990 129 T HA 0.116 4.466 4.350 -0.001 0.000 0.249 129 T C 0.176 174.876 174.700 0.000 0.000 1.039 129 T CA -0.123 61.905 62.100 -0.120 0.000 1.036 129 T CB -0.367 68.472 68.868 -0.048 0.000 0.994 129 T HN 0.448 nan 8.240 nan 0.000 0.489 130 F N 2.203 122.158 119.950 0.009 0.000 2.572 130 F HA -0.094 4.432 4.527 -0.001 0.000 0.282 130 F C -2.070 173.729 175.800 -0.001 0.000 1.047 130 F CA -0.656 57.344 58.000 0.001 0.000 1.022 130 F CB -2.030 36.967 39.000 -0.006 0.000 1.226 130 F HN 0.236 nan 8.300 nan 0.000 0.827 131 P HA 0.245 nan 4.420 nan 0.000 0.274 131 P C -2.421 174.918 177.300 0.065 0.000 1.256 131 P CA -1.365 61.776 63.100 0.068 0.000 0.795 131 P CB 0.543 32.261 31.700 0.030 0.000 1.038 132 P HA 0.104 nan 4.420 nan 0.000 0.267 132 P C 0.989 178.302 177.300 0.021 0.000 1.200 132 P CA 1.254 64.370 63.100 0.027 0.000 0.772 132 P CB -0.157 31.556 31.700 0.022 0.000 0.855 133 G N 1.218 110.024 108.800 0.010 0.000 2.213 133 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.236 133 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.236 133 G C 0.175 175.085 174.900 0.015 0.000 0.991 133 G CA 0.071 45.175 45.100 0.007 0.000 0.629 133 G HN 0.588 nan 8.290 nan 0.000 0.517 134 M N 3.389 123.009 119.600 0.033 0.000 2.217 134 M HA 0.495 4.975 4.480 -0.001 0.000 0.354 134 M C -1.857 174.470 176.300 0.044 0.000 1.225 134 M CA -1.777 53.557 55.300 0.057 0.000 1.137 134 M CB 0.857 33.526 32.600 0.115 0.000 1.576 134 M HN 0.040 nan 8.290 nan 0.000 0.461 135 P HA 0.182 nan 4.420 nan 0.000 0.275 135 P C -1.459 175.931 177.300 0.150 0.000 1.276 135 P CA -0.281 62.863 63.100 0.073 0.000 0.782 135 P CB -0.090 31.695 31.700 0.140 0.000 0.851 136 c N 4.009 122.615 118.600 0.009 0.000 2.712 136 c HA 0.647 5.217 4.570 -0.001 0.000 0.308 136 c C -0.693 173.328 174.090 -0.116 0.000 1.201 136 c CA -0.424 55.964 56.329 0.098 0.000 1.554 136 c CB 1.133 43.619 42.510 -0.039 0.000 2.117 136 c HN 0.577 nan 8.230 nan 0.000 0.480 137 W N 0.681 122.012 121.300 0.051 0.000 2.844 137 W HA 0.737 5.397 4.660 -0.001 0.000 0.340 137 W C -0.466 175.892 176.519 -0.267 0.000 1.093 137 W CA -0.753 56.527 57.345 -0.107 0.000 1.212 137 W CB 1.198 30.555 29.460 -0.171 0.000 1.422 137 W HN 0.479 nan 8.180 nan 0.000 0.515 138 V N 2.765 122.648 119.914 -0.051 0.000 2.680 138 V HA 0.859 4.979 4.120 -0.001 0.000 0.309 138 V C -0.544 175.417 176.094 -0.222 0.000 1.052 138 V CA -0.485 61.752 62.300 -0.105 0.000 0.908 138 V CB 1.803 33.658 31.823 0.053 0.000 1.001 138 V HN 0.636 nan 8.190 nan 0.000 0.431 139 T N 2.410 116.777 114.554 -0.311 0.000 2.906 139 T HA 1.001 5.351 4.350 -0.001 0.000 0.295 139 T C -0.168 174.333 174.700 -0.331 0.000 1.075 139 T CA -0.245 61.599 62.100 -0.426 0.000 1.005 139 T CB 1.768 70.168 68.868 -0.781 0.000 1.136 139 T HN 1.815 nan 8.240 nan 0.000 0.498 140 G N -0.530 108.011 108.800 -0.432 0.000 2.313 140 G HA2 0.359 4.319 3.960 -0.001 0.000 0.296 140 G HA3 0.359 4.319 3.960 -0.001 0.000 0.296 140 G C -1.321 173.311 174.900 -0.448 0.000 1.356 140 G CA -0.830 44.036 45.100 -0.390 0.000 0.833 140 G HN 0.676 nan 8.290 nan 0.000 0.552 141 W N 1.193 122.409 121.300 -0.141 0.000 3.102 141 W HA 0.401 5.061 4.660 -0.000 0.000 0.401 141 W C 1.074 177.542 176.519 -0.085 0.000 1.070 141 W CA -0.098 57.123 57.345 -0.206 0.000 1.921 141 W CB 0.800 29.930 29.460 -0.549 0.000 1.118 141 W HN 0.818 nan 8.180 nan 0.000 0.647 142 G N 0.802 109.707 108.800 0.174 0.000 2.611 142 G HA2 0.055 4.015 3.960 -0.001 0.000 0.273 142 G HA3 0.055 4.015 3.960 -0.001 0.000 0.273 142 G C -0.143 174.849 174.900 0.155 0.000 1.305 142 G CA -0.406 44.812 45.100 0.196 0.000 1.010 142 G HN -0.162 nan 8.290 nan 0.000 0.509 143 D N -0.538 119.949 120.400 0.144 0.000 2.506 143 D HA 0.040 4.680 4.640 -0.001 0.000 0.234 143 D C 1.668 178.020 176.300 0.088 0.000 1.143 143 D CA 0.087 54.159 54.000 0.120 0.000 0.871 143 D CB 1.536 42.399 40.800 0.104 0.000 1.190 143 D HN 0.201 nan 8.370 nan 0.000 0.459 144 V N -1.583 118.380 119.914 0.082 0.000 3.541 144 V HA 0.151 4.271 4.120 -0.001 0.000 0.267 144 V C 0.532 176.654 176.094 0.045 0.000 1.213 144 V CA 0.600 62.935 62.300 0.059 0.000 1.149 144 V CB -0.026 31.833 31.823 0.059 0.000 0.822 144 V HN 0.406 nan 8.190 nan 0.000 0.462 145 D N -0.713 119.717 120.400 0.049 0.000 2.755 145 D HA 0.151 4.790 4.640 -0.001 0.000 0.277 145 D C -1.239 175.086 176.300 0.042 0.000 1.261 145 D CA -0.634 53.389 54.000 0.038 0.000 0.759 145 D CB 1.329 42.149 40.800 0.032 0.000 1.279 145 D HN 0.077 nan 8.370 nan 0.000 0.420 146 N N 2.182 120.902 118.700 0.033 0.000 2.315 146 N HA 0.023 4.762 4.740 -0.001 0.000 0.270 146 N C -0.295 175.240 175.510 0.041 0.000 1.329 146 N CA 0.996 54.067 53.050 0.035 0.000 0.860 146 N CB 0.014 38.516 38.487 0.025 0.000 1.095 146 N HN 0.392 nan 8.380 nan 0.000 0.487 150 R N 1.514 122.084 120.500 0.116 0.000 2.679 150 R HA 0.307 4.647 4.340 -0.001 0.000 0.269 150 R C 0.447 176.851 176.300 0.173 0.000 1.076 150 R CA -0.394 55.802 56.100 0.161 0.000 1.160 150 R CB 0.163 30.578 30.300 0.192 0.000 1.054 150 R HN 0.519 nan 8.270 nan 0.000 0.507 151 L N 3.684 125.044 121.223 0.229 0.000 2.420 151 L HA 0.221 4.561 4.340 -0.001 0.000 0.198 151 L C -0.999 176.024 176.870 0.254 0.000 1.165 151 L CA -0.430 54.553 54.840 0.237 0.000 0.863 151 L CB -0.425 41.822 42.059 0.315 0.000 1.371 151 L HN 0.676 nan 8.230 nan 0.000 0.536 152 P HA -0.222 nan 4.420 nan 0.000 0.274 152 P C -0.560 176.744 177.300 0.007 0.000 1.315 152 P CA 0.434 63.364 63.100 -0.283 0.000 0.750 152 P CB -1.119 30.493 31.700 -0.147 0.000 1.153 153 F N -2.807 117.274 119.950 0.219 0.000 2.807 153 F HA -0.140 4.386 4.527 -0.001 0.000 0.297 153 F C -1.705 174.274 175.800 0.298 0.000 1.024 153 F CA -0.754 57.383 58.000 0.229 0.000 1.008 153 F CB -2.665 36.419 39.000 0.140 0.000 1.142 153 F HN 0.216 nan 8.300 nan 0.000 0.829 154 P HA 0.324 nan 4.420 nan 0.000 0.281 154 P C -0.112 177.259 177.300 0.118 0.000 1.249 154 P CA -0.555 62.613 63.100 0.112 0.000 0.810 154 P CB 1.863 33.575 31.700 0.019 0.000 1.008 155 L N 2.941 124.139 121.223 -0.042 0.000 2.462 155 L HA 0.162 4.502 4.340 -0.001 0.000 0.272 155 L C 0.263 176.926 176.870 -0.345 0.000 1.166 155 L CA 0.785 55.263 54.840 -0.604 0.000 0.880 155 L CB -0.402 41.293 42.059 -0.605 0.000 1.142 155 L HN 0.279 nan 8.230 nan 0.000 0.473 156 K N 4.276 124.456 120.400 -0.365 0.000 2.185 156 K HA 0.540 4.860 4.320 -0.001 0.000 0.240 156 K C -1.019 175.469 176.600 -0.187 0.000 0.983 156 K CA -0.773 55.411 56.287 -0.172 0.000 0.873 156 K CB 1.676 34.121 32.500 -0.092 0.000 1.118 156 K HN 0.775 nan 8.250 nan 0.000 0.441 157 Q N -0.551 119.221 119.800 -0.046 0.000 2.456 157 Q HA 0.733 5.073 4.340 -0.001 0.000 0.284 157 Q C -1.644 174.448 176.000 0.153 0.000 1.061 157 Q CA -1.072 54.733 55.803 0.002 0.000 0.799 157 Q CB 2.384 31.219 28.738 0.161 0.000 1.445 157 Q HN 0.304 nan 8.270 nan 0.000 0.411 158 V N 0.660 120.692 119.914 0.197 0.000 2.924 158 V HA 0.409 4.529 4.120 -0.001 0.000 0.300 158 V C -1.690 174.368 176.094 -0.061 0.000 1.227 158 V CA -0.677 61.694 62.300 0.119 0.000 0.954 158 V CB 2.281 34.115 31.823 0.019 0.000 1.055 158 V HN 0.845 nan 8.190 nan 0.000 0.429 159 K N 4.784 124.914 120.400 -0.449 0.000 2.297 159 K HA 0.676 4.996 4.320 -0.001 0.000 0.286 159 K C -0.714 175.629 176.600 -0.428 0.000 1.053 159 K CA -0.337 55.398 56.287 -0.921 0.000 0.940 159 K CB 1.269 32.964 32.500 -1.342 0.000 1.019 159 K HN 0.787 nan 8.250 nan 0.000 0.475 160 V N 2.249 121.961 119.914 -0.338 0.000 2.680 160 V HA 0.619 4.739 4.120 -0.001 0.000 0.309 160 V C -2.513 173.477 176.094 -0.173 0.000 1.052 160 V CA -2.481 59.705 62.300 -0.190 0.000 0.908 160 V CB 1.309 33.066 31.823 -0.109 0.000 1.001 160 V HN 0.751 nan 8.190 nan 0.000 0.431 161 P HA 0.387 nan 4.420 nan 0.000 0.286 161 P C -0.477 176.782 177.300 -0.068 0.000 1.269 161 P CA -0.257 62.790 63.100 -0.089 0.000 0.787 161 P CB 1.276 32.935 31.700 -0.067 0.000 0.920 162 I N 3.992 124.527 120.570 -0.057 0.000 2.696 162 I HA 0.237 4.407 4.170 -0.001 0.000 0.284 162 I C 0.862 176.969 176.117 -0.017 0.000 1.129 162 I CA 0.019 61.295 61.300 -0.040 0.000 1.410 162 I CB 0.222 38.218 38.000 -0.008 0.000 1.399 162 I HN 0.463 nan 8.210 nan 0.000 0.579 163 M N 4.805 124.400 119.600 -0.008 0.000 2.263 163 M HA 0.297 4.776 4.480 -0.001 0.000 0.295 163 M C -0.374 175.930 176.300 0.007 0.000 1.028 163 M CA -0.546 54.751 55.300 -0.006 0.000 0.921 163 M CB 1.642 34.235 32.600 -0.013 0.000 1.601 163 M HN 0.503 nan 8.290 nan 0.000 0.440 164 E N 2.231 122.439 120.200 0.014 0.000 2.502 164 E HA -0.091 4.258 4.350 -0.001 0.000 0.261 164 E C 0.291 176.914 176.600 0.037 0.000 0.974 164 E CA 0.137 56.571 56.400 0.057 0.000 0.936 164 E CB 0.609 30.382 29.700 0.120 0.000 0.926 164 E HN 0.665 nan 8.360 nan 0.000 0.459 165 N N 2.167 120.919 118.700 0.086 0.000 2.037 165 N HA -0.245 4.494 4.740 -0.001 0.000 0.196 165 N C 1.706 177.263 175.510 0.079 0.000 1.034 165 N CA 1.702 54.796 53.050 0.073 0.000 0.861 165 N CB -0.300 38.239 38.487 0.087 0.000 1.039 165 N HN 0.602 nan 8.380 nan 0.000 0.427 166 H N 0.122 119.210 119.070 0.030 0.000 2.421 166 H HA -0.029 4.526 4.556 -0.001 0.000 0.298 166 H C 1.677 177.026 175.328 0.036 0.000 1.087 166 H CA 0.966 57.033 56.048 0.031 0.000 1.330 166 H CB -0.362 29.416 29.762 0.027 0.000 1.388 166 H HN 0.151 nan 8.280 nan 0.000 0.526 167 I N 1.075 121.264 120.570 -0.634 0.000 2.252 167 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 167 I C 3.165 179.193 176.117 -0.148 0.000 1.102 167 I CA 0.721 61.748 61.300 -0.454 0.000 1.385 167 I CB -1.424 36.352 38.000 -0.373 0.000 1.064 167 I HN 0.403 nan 8.210 nan 0.000 0.414 168 c N 1.155 119.712 118.600 -0.072 0.000 2.429 168 c HA -0.230 4.339 4.570 -0.001 0.000 0.277 168 c C 2.673 176.828 174.090 0.109 0.000 1.262 168 c CA 1.632 57.982 56.329 0.036 0.000 1.733 168 c CB -0.995 41.534 42.510 0.032 0.000 2.010 168 c HN 0.548 nan 8.230 nan 0.000 0.483 169 D N 0.249 120.686 120.400 0.061 0.000 2.104 169 D HA -0.086 4.553 4.640 -0.001 0.000 0.194 169 D C 2.246 178.611 176.300 0.109 0.000 0.994 169 D CA 1.938 55.992 54.000 0.091 0.000 0.830 169 D CB -0.216 40.628 40.800 0.073 0.000 0.959 169 D HN 0.534 nan 8.370 nan 0.000 0.452 170 A N 0.487 123.341 122.820 0.056 0.000 1.883 170 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 170 A C 2.146 179.755 177.584 0.042 0.000 1.186 170 A CA 1.819 53.882 52.037 0.043 0.000 0.624 170 A CB -0.567 18.437 19.000 0.007 0.000 0.822 170 A HN 0.225 nan 8.150 nan 0.000 0.444 171 K N -1.785 118.633 120.400 0.030 0.000 2.063 171 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 171 K C 1.847 178.430 176.600 -0.029 0.000 1.048 171 K CA 1.828 58.108 56.287 -0.012 0.000 0.928 171 K CB -0.373 32.103 32.500 -0.040 0.000 0.713 171 K HN 0.613 nan 8.250 nan 0.000 0.442 172 Y N 1.198 121.485 120.300 -0.021 0.000 2.118 172 Y HA -0.184 4.365 4.550 -0.001 0.000 0.260 172 Y C 0.831 176.740 175.900 0.015 0.000 1.087 172 Y CA 0.988 59.086 58.100 -0.004 0.000 1.075 172 Y CB -0.250 38.213 38.460 0.005 0.000 0.995 172 Y HN -0.300 nan 8.280 nan 0.000 0.475 173 V N 1.784 121.718 119.914 0.034 0.000 4.364 173 V HA -0.311 3.809 4.120 -0.001 0.000 0.463 173 V C 0.153 176.271 176.094 0.041 0.000 0.683 173 V CA 0.599 62.918 62.300 0.031 0.000 1.829 173 V CB -1.132 30.708 31.823 0.028 0.000 2.191 173 V HN 0.371 nan 8.190 nan 0.000 0.495 174 R N 4.042 124.565 120.500 0.038 0.000 2.484 174 R HA 0.289 4.628 4.340 -0.001 0.000 0.293 174 R C 1.018 177.346 176.300 0.047 0.000 1.023 174 R CA 0.139 56.266 56.100 0.045 0.000 1.037 174 R CB 0.376 30.699 30.300 0.039 0.000 0.951 174 R HN 0.731 nan 8.270 nan 0.000 0.418 175 I N 3.356 123.963 120.570 0.061 0.000 2.899 175 I HA 0.001 4.171 4.170 -0.001 0.000 0.257 175 I C 0.082 176.242 176.117 0.071 0.000 1.115 175 I CA 0.183 61.530 61.300 0.077 0.000 1.451 175 I CB 0.444 38.510 38.000 0.109 0.000 1.251 175 I HN 0.301 nan 8.210 nan 0.000 0.456 176 V N 3.927 123.847 119.914 0.010 0.000 2.372 176 V HA 0.199 4.319 4.120 -0.001 0.000 0.261 176 V C 0.319 176.430 176.094 0.027 0.000 1.055 176 V CA -0.286 62.003 62.300 -0.017 0.000 0.930 176 V CB 0.163 31.935 31.823 -0.085 0.000 1.031 176 V HN 0.233 nan 8.190 nan 0.000 0.479 177 R N 2.689 123.215 120.500 0.043 0.000 2.577 177 R HA 0.249 4.588 4.340 -0.001 0.000 0.269 177 R C 0.617 176.909 176.300 -0.014 0.000 1.084 177 R CA -0.807 55.301 56.100 0.012 0.000 1.163 177 R CB 0.623 30.921 30.300 -0.005 0.000 1.100 177 R HN 0.557 nan 8.270 nan 0.000 0.547 178 D N 1.024 121.407 120.400 -0.029 0.000 2.221 178 D HA -0.161 4.478 4.640 -0.001 0.000 0.204 178 D C 0.874 177.093 176.300 -0.135 0.000 0.982 178 D CA 1.371 55.357 54.000 -0.023 0.000 0.857 178 D CB -0.127 40.699 40.800 0.044 0.000 0.934 178 D HN 0.578 nan 8.370 nan 0.000 0.475 179 D N -0.649 119.528 120.400 -0.372 0.000 2.336 179 D HA -0.017 4.622 4.640 -0.001 0.000 0.228 179 D C 0.516 176.728 176.300 -0.147 0.000 1.120 179 D CA -0.040 53.578 54.000 -0.636 0.000 0.839 179 D CB -0.030 40.085 40.800 -1.141 0.000 0.932 179 D HN 0.163 nan 8.370 nan 0.000 0.509 180 M N 0.273 119.849 119.600 -0.040 0.000 2.777 180 M HA 0.546 5.026 4.480 -0.001 0.000 0.307 180 M C -0.995 175.338 176.300 0.056 0.000 1.228 180 M CA -1.085 54.245 55.300 0.049 0.000 0.871 180 M CB 3.222 35.864 32.600 0.069 0.000 1.721 180 M HN -0.071 nan 8.290 nan 0.000 0.487 181 L N 0.173 121.442 121.223 0.075 0.000 2.482 181 L HA 0.624 4.964 4.340 -0.001 0.000 0.263 181 L C -1.896 175.028 176.870 0.091 0.000 0.957 181 L CA -0.473 54.407 54.840 0.066 0.000 0.836 181 L CB 1.830 43.916 42.059 0.045 0.000 1.324 181 L HN 0.811 nan 8.230 nan 0.000 0.406 182 c N 3.736 122.365 118.600 0.048 0.000 2.411 182 c HA 1.013 5.583 4.570 -0.001 0.000 0.330 182 c C 0.293 174.409 174.090 0.043 0.000 1.224 182 c CA -0.253 56.117 56.329 0.067 0.000 1.770 182 c CB 0.761 43.285 42.510 0.022 0.000 2.297 182 c HN 0.929 nan 8.230 nan 0.000 0.507 183 A N 1.832 124.718 122.820 0.109 0.000 2.612 183 A HA 0.968 5.288 4.320 -0.001 0.000 0.293 183 A C -0.350 177.284 177.584 0.084 0.000 1.075 183 A CA 0.359 52.413 52.037 0.028 0.000 0.680 183 A CB 1.008 19.918 19.000 -0.150 0.000 1.279 183 A HN 2.589 nan 8.150 nan 0.000 0.411 184 G N 0.580 109.387 108.800 0.011 0.000 2.663 184 G HA2 0.420 4.379 3.960 -0.001 0.000 0.686 184 G HA3 0.420 4.379 3.960 -0.001 0.000 0.686 184 G C -0.862 174.030 174.900 -0.014 0.000 1.288 184 G CA 0.291 45.393 45.100 0.004 0.000 0.836 184 G HN 2.485 nan 8.290 nan 0.000 0.584 185 N N -3.254 115.432 118.700 -0.024 0.000 3.506 185 N HA 0.663 5.403 4.740 -0.001 0.000 0.331 185 N C 1.141 176.632 175.510 -0.031 0.000 1.631 185 N CA 0.609 53.640 53.050 -0.031 0.000 0.786 185 N CB 0.069 38.535 38.487 -0.035 0.000 2.023 185 N HN 1.185 nan 8.380 nan 0.000 0.621 186 T N -3.202 111.332 114.554 -0.033 0.000 3.163 186 T HA 0.169 4.519 4.350 -0.001 0.000 0.260 186 T C 0.993 175.680 174.700 -0.022 0.000 1.156 186 T CA 0.820 62.902 62.100 -0.030 0.000 1.072 186 T CB -0.204 68.646 68.868 -0.031 0.000 0.937 186 T HN 0.475 nan 8.240 nan 0.000 0.528 187 R N -0.331 120.156 120.500 -0.022 0.000 2.412 187 R HA 0.346 4.686 4.340 -0.001 0.000 0.212 187 R C 0.073 176.362 176.300 -0.017 0.000 0.878 187 R CA -0.105 55.985 56.100 -0.017 0.000 1.022 187 R CB 0.770 31.060 30.300 -0.018 0.000 1.265 187 R HN 0.221 nan 8.270 nan 0.000 0.620 188 R N 0.615 121.100 120.500 -0.025 0.000 2.513 188 R HA 0.373 4.712 4.340 -0.001 0.000 0.301 188 R C -1.438 174.853 176.300 -0.015 0.000 0.968 188 R CA -0.591 55.493 56.100 -0.027 0.000 0.872 188 R CB 1.748 32.015 30.300 -0.055 0.000 1.177 188 R HN -0.124 nan 8.270 nan 0.000 0.444 189 D N 0.314 120.713 120.400 -0.002 0.000 2.764 189 D HA 0.157 4.797 4.640 -0.001 0.000 0.293 189 D C -1.015 175.294 176.300 0.015 0.000 1.287 189 D CA -0.335 53.673 54.000 0.013 0.000 0.768 189 D CB 1.567 42.366 40.800 -0.003 0.000 1.288 189 D HN 0.390 nan 8.370 nan 0.000 0.426 190 S N -0.428 115.277 115.700 0.008 0.000 2.693 190 S HA 0.820 5.290 4.470 -0.001 0.000 0.276 190 S C -0.064 174.524 174.600 -0.020 0.000 1.192 190 S CA -0.478 57.715 58.200 -0.013 0.000 0.994 190 S CB 1.586 64.741 63.200 -0.075 0.000 1.012 190 S HN 0.707 nan 8.310 nan 0.000 0.550 191 c N -0.273 118.329 118.600 0.003 0.000 3.336 191 c HA 0.540 5.109 4.570 -0.001 0.000 0.339 191 c C -1.230 172.896 174.090 0.059 0.000 1.468 191 c CA -0.490 55.854 56.329 0.026 0.000 1.287 191 c CB 1.067 43.601 42.510 0.040 0.000 1.682 191 c HN 1.039 nan 8.230 nan 0.000 0.451 192 Q N 0.706 120.552 119.800 0.078 0.000 2.304 192 Q HA 0.401 4.740 4.340 -0.001 0.000 0.301 192 Q C 1.043 177.132 176.000 0.148 0.000 1.063 192 Q CA 2.338 58.209 55.803 0.112 0.000 0.947 192 Q CB 0.195 28.998 28.738 0.108 0.000 1.201 192 Q HN 1.498 nan 8.270 nan 0.000 0.389 193 G N 2.352 111.257 108.800 0.176 0.000 2.254 193 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.225 193 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.225 193 G C 0.513 175.575 174.900 0.271 0.000 1.003 193 G CA 0.159 45.408 45.100 0.249 0.000 0.622 193 G HN 0.641 nan 8.290 nan 0.000 0.507 194 D N 1.206 121.704 120.400 0.163 0.000 2.354 194 D HA 0.199 4.839 4.640 -0.001 0.000 0.209 194 D C 1.302 177.644 176.300 0.070 0.000 1.015 194 D CA 0.720 54.787 54.000 0.110 0.000 0.867 194 D CB 0.133 40.961 40.800 0.046 0.000 0.933 194 D HN 0.377 nan 8.370 nan 0.000 0.520 195 S N -0.276 115.473 115.700 0.081 0.000 2.573 195 S HA 0.255 4.724 4.470 -0.001 0.000 0.297 195 S C 1.604 176.177 174.600 -0.044 0.000 1.280 195 S CA 0.830 59.068 58.200 0.064 0.000 1.061 195 S CB 0.847 64.166 63.200 0.198 0.000 0.812 195 S HN 0.483 nan 8.310 nan 0.000 0.500 196 G N 2.063 110.825 108.800 -0.063 0.000 2.253 196 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.251 196 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.251 196 G C 0.455 175.347 174.900 -0.013 0.000 0.998 196 G CA 0.014 45.063 45.100 -0.085 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 0.829 109.639 108.800 0.016 0.000 2.651 197 G HA2 0.578 4.537 3.960 -0.001 0.000 0.260 197 G HA3 0.578 4.537 3.960 -0.001 0.000 0.260 197 G C -2.015 172.916 174.900 0.052 0.000 1.216 197 G CA -0.118 45.003 45.100 0.036 0.000 0.913 197 G HN 0.414 nan 8.290 nan 0.000 0.535 198 P HA 0.373 nan 4.420 nan 0.000 0.293 198 P C -1.236 176.055 177.300 -0.014 0.000 1.291 198 P CA -0.699 62.411 63.100 0.017 0.000 0.867 198 P CB 2.195 33.902 31.700 0.011 0.000 1.074 199 L N 4.583 125.770 121.223 -0.061 0.000 2.319 199 L HA 0.465 4.804 4.340 -0.001 0.000 0.281 199 L C -0.769 176.001 176.870 -0.166 0.000 1.005 199 L CA -0.800 53.935 54.840 -0.176 0.000 0.828 199 L CB 1.142 42.911 42.059 -0.484 0.000 1.227 199 L HN 0.225 nan 8.230 nan 0.000 0.415 200 V N 1.876 121.766 119.914 -0.040 0.000 2.628 200 V HA 0.782 4.902 4.120 -0.001 0.000 0.306 200 V C -0.436 175.887 176.094 0.381 0.000 1.045 200 V CA -0.621 61.754 62.300 0.125 0.000 0.905 200 V CB 1.275 33.247 31.823 0.249 0.000 0.997 200 V HN 0.851 nan 8.190 nan 0.000 0.436 201 c N 3.350 122.160 118.600 0.349 0.000 2.498 201 c HA 0.652 5.221 4.570 -0.001 0.000 0.316 201 c C 0.015 174.255 174.090 0.251 0.000 1.209 201 c CA -0.801 55.744 56.329 0.360 0.000 1.518 201 c CB 1.213 43.857 42.510 0.224 0.000 2.147 201 c HN 1.051 nan 8.230 nan 0.000 0.483 202 K N 1.901 122.236 120.400 -0.108 0.000 2.310 202 K HA 0.546 4.865 4.320 -0.001 0.000 0.290 202 K C -1.001 175.495 176.600 -0.174 0.000 1.077 202 K CA 0.089 56.055 56.287 -0.534 0.000 0.922 202 K CB 0.246 32.198 32.500 -0.913 0.000 1.057 202 K HN 0.576 nan 8.250 nan 0.000 0.479 203 V N 5.188 125.044 119.914 -0.095 0.000 2.487 203 V HA 0.192 4.312 4.120 -0.001 0.000 0.298 203 V C 0.001 176.062 176.094 -0.056 0.000 1.028 203 V CA -0.971 61.309 62.300 -0.033 0.000 0.860 203 V CB 1.274 33.114 31.823 0.028 0.000 0.991 203 V HN 1.009 nan 8.190 nan 0.000 0.427 204 N N 3.582 122.249 118.700 -0.055 0.000 2.721 204 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 204 N C 1.069 176.546 175.510 -0.055 0.000 1.072 204 N CA 1.827 54.850 53.050 -0.046 0.000 0.710 204 N CB -0.919 37.548 38.487 -0.033 0.000 0.993 204 N HN 1.621 nan 8.380 nan 0.000 0.547 205 G N -2.457 106.288 108.800 -0.091 0.000 2.179 205 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.260 205 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.260 205 G C 0.145 174.972 174.900 -0.122 0.000 0.977 205 G CA 1.206 46.243 45.100 -0.104 0.000 0.641 205 G HN 1.415 nan 8.290 nan 0.000 0.533 206 T N -2.821 111.662 114.554 -0.119 0.000 2.893 206 T HA 0.582 4.932 4.350 -0.001 0.000 0.291 206 T C -0.387 174.269 174.700 -0.073 0.000 1.028 206 T CA -0.859 61.211 62.100 -0.049 0.000 0.995 206 T CB 1.731 70.624 68.868 0.042 0.000 1.051 206 T HN 0.405 nan 8.240 nan 0.000 0.470 207 W N 1.975 123.363 121.300 0.146 0.000 2.311 207 W HA 0.621 5.280 4.660 -0.000 0.000 0.310 207 W C -0.381 176.147 176.519 0.015 0.000 1.274 207 W CA -0.887 56.541 57.345 0.138 0.000 1.215 207 W CB 0.720 30.333 29.460 0.255 0.000 1.227 207 W HN 0.466 nan 8.180 nan 0.000 0.523 208 L N 2.812 124.194 121.223 0.265 0.000 2.386 208 L HA 0.330 4.670 4.340 -0.001 0.000 0.271 208 L C -0.010 176.892 176.870 0.053 0.000 0.993 208 L CA -1.218 53.719 54.840 0.161 0.000 0.819 208 L CB 1.886 44.119 42.059 0.291 0.000 1.294 208 L HN 0.342 nan 8.230 nan 0.000 0.414 209 Q N 1.683 121.444 119.800 -0.065 0.000 2.369 209 Q HA 0.267 4.606 4.340 -0.001 0.000 0.247 209 Q C 0.637 176.531 176.000 -0.176 0.000 1.083 209 Q CA -0.057 55.657 55.803 -0.149 0.000 0.905 209 Q CB 1.468 30.104 28.738 -0.170 0.000 1.305 209 Q HN 0.858 nan 8.270 nan 0.000 0.465 210 A N 3.433 125.981 122.820 -0.453 0.000 1.970 210 A HA 0.248 4.568 4.320 -0.001 0.000 0.216 210 A C 0.817 178.205 177.584 -0.327 0.000 1.170 210 A CA 1.184 52.746 52.037 -0.792 0.000 0.645 210 A CB 0.183 18.190 19.000 -1.655 0.000 0.816 210 A HN 0.751 nan 8.150 nan 0.000 0.447 211 G N -2.645 106.020 108.800 -0.225 0.000 2.645 211 G HA2 0.495 4.454 3.960 -0.001 0.000 0.292 211 G HA3 0.495 4.454 3.960 -0.001 0.000 0.292 211 G C -1.748 173.193 174.900 0.068 0.000 1.415 211 G CA -0.173 44.902 45.100 -0.041 0.000 0.785 211 G HN 0.352 nan 8.290 nan 0.000 0.483 212 V N 0.422 120.442 119.914 0.177 0.000 2.531 212 V HA 0.389 4.509 4.120 -0.001 0.000 0.301 212 V C 0.292 176.507 176.094 0.202 0.000 1.034 212 V CA -0.745 61.648 62.300 0.156 0.000 0.865 212 V CB 1.619 33.489 31.823 0.078 0.000 0.995 212 V HN 0.650 nan 8.190 nan 0.000 0.424 213 V N 3.987 123.989 119.914 0.146 0.000 2.509 213 V HA 0.039 4.159 4.120 -0.001 0.000 0.297 213 V C 1.175 177.252 176.094 -0.027 0.000 1.014 213 V CA 1.418 63.650 62.300 -0.113 0.000 1.127 213 V CB 0.755 32.531 31.823 -0.079 0.000 0.925 213 V HN 1.098 nan 8.190 nan 0.000 0.480 214 S N 5.157 120.813 115.700 -0.074 0.000 3.066 214 S HA 0.328 4.798 4.470 -0.001 0.000 0.235 214 S C 0.114 174.876 174.600 0.270 0.000 0.995 214 S CA 0.234 58.555 58.200 0.202 0.000 0.835 214 S CB 0.471 63.842 63.200 0.284 0.000 0.814 214 S HN 0.897 nan 8.310 nan 0.000 0.594 215 W N -0.189 121.022 121.300 -0.147 0.000 2.798 215 W HA 0.605 5.264 4.660 -0.000 0.000 0.434 215 W C -0.466 175.985 176.519 -0.114 0.000 1.055 215 W CA -0.316 56.941 57.345 -0.147 0.000 1.205 215 W CB 0.203 29.570 29.460 -0.154 0.000 1.460 215 W HN 0.750 nan 8.180 nan 0.000 0.609 216 G N 0.315 109.115 108.800 -0.000 0.000 2.347 216 G HA2 0.286 4.246 3.960 -0.001 0.000 0.303 216 G HA3 0.286 4.246 3.960 -0.001 0.000 0.303 216 G C -1.870 173.121 174.900 0.152 0.000 1.481 216 G CA -0.955 44.041 45.100 -0.174 0.000 0.914 216 G HN 0.579 nan 8.290 nan 0.000 0.638 220 c N 1.112 119.714 118.600 0.003 0.000 2.808 220 c HA 0.767 5.336 4.570 -0.001 0.000 0.261 220 c C -0.287 173.795 174.090 -0.013 0.000 1.574 220 c CA -0.591 55.735 56.329 -0.005 0.000 1.611 220 c CB -1.429 41.086 42.510 0.009 0.000 2.726 220 c HN 0.573 nan 8.230 nan 0.000 0.528 221 Q N 1.086 120.857 119.800 -0.049 0.000 2.898 221 Q HA 0.163 4.503 4.340 -0.001 0.000 0.228 221 Q C -3.017 172.929 176.000 -0.089 0.000 1.012 221 Q CA -0.663 55.102 55.803 -0.062 0.000 0.972 221 Q CB 1.063 29.762 28.738 -0.066 0.000 2.038 221 Q HN 0.124 nan 8.270 nan 0.000 0.497 222 P HA 0.011 nan 4.420 nan 0.000 0.265 222 P C -0.278 176.941 177.300 -0.135 0.000 1.193 222 P CA 0.667 63.713 63.100 -0.089 0.000 0.765 222 P CB 0.259 31.920 31.700 -0.066 0.000 0.823 223 N N 0.628 119.244 118.700 -0.140 0.000 2.741 223 N HA -0.171 4.569 4.740 -0.001 0.000 0.251 223 N C -0.439 174.848 175.510 -0.370 0.000 1.112 223 N CA 0.272 53.208 53.050 -0.190 0.000 0.750 223 N CB -0.573 37.817 38.487 -0.162 0.000 1.119 223 N HN 0.471 nan 8.380 nan 0.000 0.561 224 R N -0.737 119.551 120.500 -0.354 0.000 2.655 224 R HA 0.285 4.624 4.340 -0.001 0.000 0.261 224 R C -2.829 173.358 176.300 -0.188 0.000 1.624 224 R CA -1.232 54.523 56.100 -0.575 0.000 1.655 224 R CB 0.848 30.857 30.300 -0.486 0.000 1.356 224 R HN 0.085 nan 8.270 nan 0.000 0.684 225 P HA 0.009 nan 4.420 nan 0.000 0.269 225 P C 0.628 177.952 177.300 0.040 0.000 1.217 225 P CA 0.114 63.236 63.100 0.038 0.000 0.783 225 P CB 0.686 32.425 31.700 0.065 0.000 0.898 226 G N 1.306 110.101 108.800 -0.008 0.000 2.483 226 G HA2 0.413 4.373 3.960 -0.001 0.000 0.248 226 G HA3 0.413 4.373 3.960 -0.001 0.000 0.248 226 G C -0.516 174.259 174.900 -0.208 0.000 1.248 226 G CA -0.428 44.589 45.100 -0.139 0.000 0.838 226 G HN 0.389 nan 8.290 nan 0.000 0.566 227 I N 0.987 121.248 120.570 -0.515 0.000 2.404 227 I HA 0.360 4.530 4.170 -0.001 0.000 0.293 227 I C -0.976 174.867 176.117 -0.457 0.000 0.992 227 I CA -0.710 60.283 61.300 -0.512 0.000 1.149 227 I CB 1.781 39.120 38.000 -1.103 0.000 1.315 227 I HN 0.347 nan 8.210 nan 0.000 0.446 228 Y N 2.404 122.627 120.300 -0.127 0.000 2.524 228 Y HA 0.394 4.944 4.550 -0.000 0.000 0.344 228 Y C 0.460 176.374 175.900 0.023 0.000 1.012 228 Y CA -1.079 57.002 58.100 -0.032 0.000 1.068 228 Y CB 1.721 40.151 38.460 -0.049 0.000 1.249 228 Y HN 0.367 nan 8.280 nan 0.000 0.468 229 T N 2.668 117.350 114.554 0.213 0.000 2.851 229 T HA 0.181 4.531 4.350 -0.001 0.000 0.298 229 T C 0.127 174.941 174.700 0.190 0.000 0.977 229 T CA -0.578 61.631 62.100 0.181 0.000 1.126 229 T CB 0.119 69.061 68.868 0.124 0.000 0.916 229 T HN 0.417 nan 8.240 nan 0.000 0.529 230 R N 3.768 124.381 120.500 0.188 0.000 2.291 230 R HA 0.198 4.538 4.340 -0.001 0.000 0.333 230 R C 1.015 177.467 176.300 0.253 0.000 1.082 230 R CA -0.275 55.931 56.100 0.175 0.000 0.948 230 R CB -0.065 30.322 30.300 0.144 0.000 1.009 230 R HN 0.522 nan 8.270 nan 0.000 0.460 231 V N 3.320 123.360 119.914 0.210 0.000 2.324 231 V HA -0.321 3.799 4.120 -0.001 0.000 0.250 231 V C 2.379 178.620 176.094 0.245 0.000 1.060 231 V CA 2.501 64.942 62.300 0.235 0.000 1.042 231 V CB -0.779 31.131 31.823 0.146 0.000 0.650 231 V HN 0.963 nan 8.190 nan 0.000 0.450 232 T N -2.239 112.452 114.554 0.228 0.000 2.849 232 T HA -0.318 4.032 4.350 -0.001 0.000 0.270 232 T C 1.787 176.558 174.700 0.118 0.000 1.066 232 T CA 1.950 64.157 62.100 0.179 0.000 1.130 232 T CB -0.640 68.334 68.868 0.177 0.000 0.864 232 T HN 0.522 nan 8.240 nan 0.000 0.481 233 Y N 1.062 121.333 120.300 -0.048 0.000 2.439 233 Y HA 0.098 4.648 4.550 -0.001 0.000 0.292 233 Y C 0.840 176.463 175.900 -0.461 0.000 1.130 233 Y CA 0.334 58.256 58.100 -0.297 0.000 1.254 233 Y CB 0.031 38.207 38.460 -0.473 0.000 1.000 233 Y HN 0.282 nan 8.280 nan 0.000 0.554 234 Y N -1.096 119.378 120.300 0.290 0.000 2.696 234 Y HA 0.203 4.753 4.550 -0.001 0.000 0.260 234 Y C 1.324 177.378 175.900 0.257 0.000 1.165 234 Y CA -0.492 57.791 58.100 0.305 0.000 1.189 234 Y CB -0.251 38.398 38.460 0.314 0.000 1.180 234 Y HN -0.001 nan 8.280 nan 0.000 0.538 235 L N -0.388 120.961 121.223 0.210 0.000 2.046 235 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 235 L C 1.692 178.600 176.870 0.063 0.000 1.077 235 L CA 1.423 56.299 54.840 0.061 0.000 0.747 235 L CB -0.172 41.941 42.059 0.090 0.000 0.896 235 L HN 0.220 nan 8.230 nan 0.000 0.432 236 D N -0.823 119.683 120.400 0.176 0.000 2.123 236 D HA -0.246 4.394 4.640 -0.001 0.000 0.196 236 D C 1.704 178.137 176.300 0.222 0.000 0.992 236 D CA 1.230 55.346 54.000 0.194 0.000 0.833 236 D CB -0.282 40.607 40.800 0.148 0.000 0.954 236 D HN 0.429 nan 8.370 nan 0.000 0.455 237 W N 1.746 123.130 121.300 0.140 0.000 2.354 237 W HA -0.115 4.544 4.660 -0.001 0.000 0.315 237 W C 2.185 178.798 176.519 0.156 0.000 1.206 237 W CA 1.159 58.599 57.345 0.158 0.000 1.290 237 W CB -0.533 29.099 29.460 0.287 0.000 1.152 237 W HN -0.144 nan 8.180 nan 0.000 0.489 238 I N -0.091 120.560 120.570 0.134 0.000 2.151 238 I HA -0.403 3.767 4.170 -0.001 0.000 0.243 238 I C 2.288 178.229 176.117 -0.294 0.000 1.080 238 I CA 1.639 62.825 61.300 -0.190 0.000 1.339 238 I CB -0.959 36.961 38.000 -0.133 0.000 1.039 238 I HN 0.037 nan 8.210 nan 0.000 0.409 239 H N -1.042 117.968 119.070 -0.100 0.000 2.560 239 H HA -0.175 4.381 4.556 -0.001 0.000 0.283 239 H C 1.877 177.050 175.328 -0.258 0.000 1.028 239 H CA 1.132 57.085 56.048 -0.160 0.000 1.221 239 H CB -0.655 29.062 29.762 -0.075 0.000 1.363 239 H HN 0.517 nan 8.280 nan 0.000 0.594 240 H N -0.785 118.075 119.070 -0.350 0.000 2.502 240 H HA -0.065 4.491 4.556 -0.001 0.000 0.283 240 H C 0.934 175.761 175.328 -0.835 0.000 1.015 240 H CA 1.198 56.891 56.048 -0.593 0.000 1.298 240 H CB 0.255 29.535 29.762 -0.802 0.000 1.411 240 H HN 0.200 nan 8.280 nan 0.000 0.556 241 Y N -1.573 118.440 120.300 -0.479 0.000 2.607 241 Y HA 0.251 4.800 4.550 -0.001 0.000 0.276 241 Y C 0.473 175.788 175.900 -0.975 0.000 1.117 241 Y CA -0.102 57.586 58.100 -0.686 0.000 1.273 241 Y CB 0.710 38.659 38.460 -0.852 0.000 1.282 241 Y HN -0.115 nan 8.280 nan 0.000 0.514 242 V N 4.912 124.363 119.914 -0.772 0.000 2.364 242 V HA 0.278 4.398 4.120 -0.001 0.000 0.272 242 V C -2.090 173.790 176.094 -0.356 0.000 1.036 242 V CA -2.028 59.769 62.300 -0.839 0.000 0.880 242 V CB 0.754 32.178 31.823 -0.666 0.000 0.991 242 V HN -0.002 nan 8.190 nan 0.000 0.460 243 P HA 0.303 nan 4.420 nan 0.000 0.276 243 P C -0.522 176.796 177.300 0.031 0.000 1.252 243 P CA -0.551 62.483 63.100 -0.109 0.000 0.802 243 P CB 1.420 33.082 31.700 -0.063 0.000 1.035 244 K N 0.000 120.407 120.400 0.012 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 244 K CA 0.000 56.310 56.287 0.039 0.000 0.838 244 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543