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 3jyo_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDSILLGLIG QGLDLSRTPA MHEAEGLAQG RATVYRRIDT LGSRASGQDL DATA SEQUENCE KTLLDAALYL GFNGLNITHP YKQAVLPLLD EVSEQATQLG AVNTVVIDAT DATA SEQUENCE GHTTGHNTDV SGFGRGMEEG LPNAKLDSVV QVGAGGVGNA VAYALVTHGV DATA SEQUENCE QKLQVADLDT SRAQALADVI NNAVGREAVV GVDARGIEDV IAAADGVVNA DATA SEQUENCE TPMGMPAHPG TAFDVSCLTK DHWVGDVVYM PIETELLKAA RALGCETLDG DATA SEQUENCE TRMAIHQAVD AFRLFTGLEP DVSRMRETFL SL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.009 0.000 1.280 2 N CA 0.000 53.059 53.050 0.015 0.000 0.885 2 N CB 0.000 38.495 38.487 0.014 0.000 1.341 3 D N 1.905 122.307 120.400 0.003 0.000 2.455 3 D HA 0.007 4.647 4.640 -0.001 0.000 0.241 3 D C 0.570 176.865 176.300 -0.008 0.000 1.138 3 D CA 0.618 54.614 54.000 -0.005 0.000 0.877 3 D CB 1.431 42.225 40.800 -0.010 0.000 1.187 3 D HN 0.360 nan 8.370 nan 0.000 0.451 4 S N 1.575 117.265 115.700 -0.017 0.000 2.579 4 S HA 0.336 4.806 4.470 -0.001 0.000 0.275 4 S C 0.263 174.835 174.600 -0.047 0.000 1.345 4 S CA -0.576 57.609 58.200 -0.023 0.000 1.031 4 S CB 0.663 63.844 63.200 -0.032 0.000 0.892 4 S HN 0.366 nan 8.310 nan 0.000 0.529 5 I N 1.706 122.247 120.570 -0.049 0.000 2.474 5 I HA 0.461 4.631 4.170 -0.001 0.000 0.294 5 I C -1.025 175.006 176.117 -0.143 0.000 1.005 5 I CA -0.919 60.333 61.300 -0.080 0.000 1.113 5 I CB 1.839 39.819 38.000 -0.033 0.000 1.289 5 I HN 0.519 nan 8.210 nan 0.000 0.436 6 L N 7.982 129.052 121.223 -0.255 0.000 2.372 6 L HA 0.687 5.026 4.340 -0.001 0.000 0.274 6 L C -1.398 175.140 176.870 -0.554 0.000 0.988 6 L CA -0.103 54.451 54.840 -0.476 0.000 0.833 6 L CB 1.226 42.895 42.059 -0.649 0.000 1.236 6 L HN 0.483 nan 8.230 nan 0.000 0.410 7 L N 3.814 124.727 121.223 -0.516 0.000 2.359 7 L HA 1.039 5.378 4.340 -0.001 0.000 0.256 7 L C 0.034 176.598 176.870 -0.510 0.000 1.026 7 L CA -0.642 53.878 54.840 -0.534 0.000 0.828 7 L CB 2.372 44.036 42.059 -0.659 0.000 1.406 7 L HN 0.708 nan 8.230 nan 0.000 0.413 8 G N 0.401 108.810 108.800 -0.652 0.000 2.600 8 G HA2 0.587 4.546 3.960 -0.001 0.000 0.293 8 G HA3 0.587 4.546 3.960 -0.001 0.000 0.293 8 G C -2.547 172.061 174.900 -0.487 0.000 1.408 8 G CA -0.529 44.198 45.100 -0.622 0.000 0.782 8 G HN 0.345 nan 8.290 nan 0.000 0.482 9 L N 0.528 121.683 121.223 -0.114 0.000 2.372 9 L HA 0.717 5.057 4.340 -0.001 0.000 0.274 9 L C -0.828 176.084 176.870 0.070 0.000 0.988 9 L CA -0.751 54.160 54.840 0.119 0.000 0.833 9 L CB 1.225 43.504 42.059 0.367 0.000 1.236 9 L HN 0.442 nan 8.230 nan 0.000 0.410 10 I N 5.590 126.187 120.570 0.046 0.000 2.315 10 I HA 0.788 4.958 4.170 -0.001 0.000 0.291 10 I C 0.714 176.953 176.117 0.202 0.000 1.006 10 I CA -0.069 61.249 61.300 0.029 0.000 1.265 10 I CB 1.012 38.940 38.000 -0.121 0.000 1.387 10 I HN 0.815 nan 8.210 nan 0.000 0.475 11 G N 5.138 114.096 108.800 0.265 0.000 2.427 11 G HA2 0.355 4.315 3.960 -0.001 0.000 0.306 11 G HA3 0.355 4.315 3.960 -0.001 0.000 0.306 11 G C -1.902 173.163 174.900 0.274 0.000 1.280 11 G CA -0.604 44.700 45.100 0.342 0.000 0.837 11 G HN 0.444 nan 8.290 nan 0.000 0.482 12 Q N -0.626 119.282 119.800 0.180 0.000 2.337 12 Q HA 0.515 4.854 4.340 -0.001 0.000 0.270 12 Q C 0.194 176.264 176.000 0.118 0.000 1.043 12 Q CA -0.223 55.661 55.803 0.136 0.000 0.794 12 Q CB 2.139 30.933 28.738 0.094 0.000 1.281 12 Q HN 2.059 nan 8.270 nan 0.000 0.446 13 G N 2.497 111.357 108.800 0.099 0.000 2.368 13 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.290 13 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.290 13 G C 0.090 175.042 174.900 0.087 0.000 1.098 13 G CA -0.071 45.078 45.100 0.081 0.000 1.073 13 G HN 0.646 nan 8.290 nan 0.000 0.511 14 L N -0.716 120.564 121.223 0.095 0.000 2.607 14 L HA 0.174 4.514 4.340 -0.001 0.000 0.228 14 L C 1.933 178.857 176.870 0.091 0.000 1.123 14 L CA -0.037 54.867 54.840 0.107 0.000 0.890 14 L CB 0.031 42.166 42.059 0.127 0.000 1.103 14 L HN 0.125 nan 8.230 nan 0.000 0.468 15 D N 1.113 121.556 120.400 0.071 0.000 2.149 15 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 15 D C 1.993 178.323 176.300 0.051 0.000 0.990 15 D CA 1.439 55.474 54.000 0.058 0.000 0.839 15 D CB 0.108 40.935 40.800 0.044 0.000 0.948 15 D HN 0.313 nan 8.370 nan 0.000 0.460 16 L N 0.022 121.276 121.223 0.051 0.000 2.592 16 L HA 0.116 4.456 4.340 -0.001 0.000 0.227 16 L C 0.977 177.879 176.870 0.053 0.000 1.127 16 L CA -0.267 54.597 54.840 0.041 0.000 0.884 16 L CB 0.052 42.132 42.059 0.034 0.000 1.065 16 L HN -0.149 nan 8.230 nan 0.000 0.457 17 S N 0.572 116.318 115.700 0.076 0.000 2.558 17 S HA 0.056 4.526 4.470 -0.001 0.000 0.288 17 S C 1.281 175.901 174.600 0.033 0.000 1.318 17 S CA -0.109 58.145 58.200 0.090 0.000 1.056 17 S CB 0.625 63.893 63.200 0.113 0.000 0.853 17 S HN 0.330 nan 8.310 nan 0.000 0.505 18 R N 2.390 122.895 120.500 0.008 0.000 2.334 18 R HA 0.058 4.397 4.340 -0.001 0.000 0.216 18 R C 1.793 178.080 176.300 -0.021 0.000 0.905 18 R CA 0.525 56.581 56.100 -0.074 0.000 1.064 18 R CB -0.241 29.891 30.300 -0.281 0.000 1.046 18 R HN 0.608 nan 8.270 nan 0.000 0.508 19 T N 1.657 116.211 114.554 0.001 0.000 2.737 19 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 19 T C -1.057 173.461 174.700 -0.303 0.000 1.038 19 T CA 1.086 63.156 62.100 -0.049 0.000 1.144 19 T CB -0.774 68.102 68.868 0.013 0.000 0.866 19 T HN 0.130 nan 8.240 nan 0.000 0.434 20 P HA -0.082 nan 4.420 nan 0.000 0.215 20 P C 1.538 178.760 177.300 -0.129 0.000 1.157 20 P CA 1.426 64.273 63.100 -0.422 0.000 0.874 20 P CB -0.214 31.483 31.700 -0.005 0.000 0.790 21 A N -1.160 121.624 122.820 -0.061 0.000 1.902 21 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 21 A C 2.240 179.806 177.584 -0.030 0.000 1.181 21 A CA 1.935 53.957 52.037 -0.025 0.000 0.623 21 A CB -1.481 17.498 19.000 -0.036 0.000 0.818 21 A HN 0.098 nan 8.150 nan 0.000 0.443 22 M N -1.380 118.190 119.600 -0.049 0.000 2.080 22 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 22 M C 2.220 178.438 176.300 -0.136 0.000 1.068 22 M CA 1.681 56.920 55.300 -0.101 0.000 1.109 22 M CB -0.681 31.849 32.600 -0.116 0.000 1.342 22 M HN 0.541 nan 8.290 nan 0.000 0.405 23 H N -0.428 118.606 119.070 -0.060 0.000 2.363 23 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 23 H C 1.947 177.370 175.328 0.158 0.000 1.074 23 H CA 1.311 57.437 56.048 0.129 0.000 1.354 23 H CB -0.131 29.820 29.762 0.315 0.000 1.397 23 H HN 0.509 nan 8.280 nan 0.000 0.516 24 E N 0.687 121.020 120.200 0.221 0.000 2.077 24 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 24 E C 2.420 179.073 176.600 0.088 0.000 0.989 24 E CA 0.760 57.259 56.400 0.165 0.000 0.800 24 E CB 0.018 29.791 29.700 0.121 0.000 0.746 24 E HN 0.368 nan 8.360 nan 0.000 0.452 25 A N 1.250 124.084 122.820 0.023 0.000 1.930 25 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 25 A C 2.044 179.592 177.584 -0.060 0.000 1.175 25 A CA 1.597 53.621 52.037 -0.022 0.000 0.627 25 A CB -0.264 18.706 19.000 -0.049 0.000 0.815 25 A HN 0.110 nan 8.150 nan 0.000 0.443 26 E N -0.002 120.109 120.200 -0.148 0.000 2.112 26 E HA 0.027 4.377 4.350 -0.001 0.000 0.190 26 E C 1.969 178.508 176.600 -0.102 0.000 0.979 26 E CA 1.271 57.489 56.400 -0.304 0.000 0.814 26 E CB -0.723 28.517 29.700 -0.765 0.000 0.762 26 E HN 0.377 nan 8.360 nan 0.000 0.460 27 G N 0.873 109.769 108.800 0.161 0.000 2.446 27 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 27 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 27 G C 1.494 176.490 174.900 0.159 0.000 1.168 27 G CA 0.968 46.271 45.100 0.338 0.000 0.771 27 G HN 0.345 nan 8.290 nan 0.000 0.551 28 L N 1.344 122.624 121.223 0.095 0.000 2.083 28 L HA 0.126 4.466 4.340 -0.001 0.000 0.209 28 L C 3.083 179.975 176.870 0.036 0.000 1.083 28 L CA 1.963 56.837 54.840 0.056 0.000 0.752 28 L CB -0.595 41.487 42.059 0.038 0.000 0.899 28 L HN 0.251 nan 8.230 nan 0.000 0.433 29 A N -1.615 121.214 122.820 0.014 0.000 2.070 29 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 29 A C 1.961 179.556 177.584 0.018 0.000 1.159 29 A CA 1.313 53.348 52.037 -0.002 0.000 0.656 29 A CB -0.382 18.594 19.000 -0.040 0.000 0.800 29 A HN 0.646 nan 8.150 nan 0.000 0.453 30 Q N -1.390 118.441 119.800 0.052 0.000 2.246 30 Q HA 0.245 4.585 4.340 -0.001 0.000 0.202 30 Q C 0.857 176.900 176.000 0.070 0.000 0.883 30 Q CA 0.380 56.228 55.803 0.076 0.000 0.952 30 Q CB 0.315 29.139 28.738 0.143 0.000 1.078 30 Q HN 0.860 nan 8.270 nan 0.000 0.493 31 G N 2.163 110.996 108.800 0.056 0.000 2.147 31 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.244 31 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.244 31 G C -0.164 174.765 174.900 0.048 0.000 1.005 31 G CA -0.174 44.952 45.100 0.044 0.000 0.713 31 G HN 0.075 nan 8.290 nan 0.000 0.515 32 R N 0.030 120.571 120.500 0.069 0.000 2.437 32 R HA 0.708 5.048 4.340 -0.001 0.000 0.310 32 R C 0.416 176.755 176.300 0.064 0.000 0.955 32 R CA -0.156 55.982 56.100 0.063 0.000 0.851 32 R CB 1.380 31.728 30.300 0.080 0.000 1.161 32 R HN 0.728 nan 8.270 nan 0.000 0.446 33 A N 2.503 125.346 122.820 0.039 0.000 2.524 33 A HA 0.345 4.665 4.320 -0.001 0.000 0.250 33 A C -0.234 177.372 177.584 0.037 0.000 1.078 33 A CA 0.471 52.528 52.037 0.033 0.000 0.761 33 A CB 0.087 19.096 19.000 0.014 0.000 1.012 33 A HN 0.589 nan 8.150 nan 0.000 0.500 34 T N 2.448 117.036 114.554 0.058 0.000 2.879 34 T HA 0.485 4.834 4.350 -0.001 0.000 0.290 34 T C -0.703 174.038 174.700 0.068 0.000 0.993 34 T CA -0.354 61.792 62.100 0.077 0.000 0.975 34 T CB 1.387 70.358 68.868 0.172 0.000 0.981 34 T HN 0.432 nan 8.240 nan 0.000 0.439 35 V N 3.866 123.790 119.914 0.016 0.000 2.459 35 V HA 0.497 4.616 4.120 -0.001 0.000 0.295 35 V C -1.233 174.884 176.094 0.039 0.000 1.029 35 V CA -0.827 61.481 62.300 0.014 0.000 0.874 35 V CB 1.484 33.264 31.823 -0.070 0.000 0.985 35 V HN 0.907 nan 8.190 nan 0.000 0.438 36 Y N 5.447 125.745 120.300 -0.003 0.000 2.349 36 Y HA 0.573 5.123 4.550 -0.001 0.000 0.324 36 Y C 0.101 176.028 175.900 0.046 0.000 1.005 36 Y CA -0.829 57.277 58.100 0.011 0.000 1.240 36 Y CB 0.777 39.269 38.460 0.054 0.000 1.117 36 Y HN 0.477 nan 8.280 nan 0.000 0.463 37 R N 5.148 125.709 120.500 0.102 0.000 2.312 37 R HA 0.381 4.720 4.340 -0.001 0.000 0.311 37 R C -0.378 176.019 176.300 0.163 0.000 1.004 37 R CA -0.814 55.377 56.100 0.152 0.000 0.902 37 R CB 1.313 31.696 30.300 0.139 0.000 1.073 37 R HN 0.818 nan 8.270 nan 0.000 0.457 38 R N 2.282 122.896 120.500 0.190 0.000 2.570 38 R HA 0.164 4.504 4.340 -0.001 0.000 0.277 38 R C 0.170 176.522 176.300 0.086 0.000 1.039 38 R CA 0.459 56.653 56.100 0.156 0.000 1.065 38 R CB 0.338 30.722 30.300 0.140 0.000 0.964 38 R HN 0.474 nan 8.270 nan 0.000 0.428 39 I N 2.123 122.727 120.570 0.057 0.000 2.668 39 I HA 0.099 4.269 4.170 -0.001 0.000 0.276 39 I C -0.675 175.461 176.117 0.032 0.000 1.139 39 I CA -0.419 60.883 61.300 0.003 0.000 1.133 39 I CB 1.078 39.030 38.000 -0.080 0.000 1.327 39 I HN 0.436 nan 8.210 nan 0.000 0.520 40 D N 3.465 123.897 120.400 0.054 0.000 2.373 40 D HA 0.130 4.770 4.640 -0.001 0.000 0.227 40 D C 1.305 177.649 176.300 0.072 0.000 1.091 40 D CA -0.243 53.806 54.000 0.082 0.000 0.840 40 D CB 1.593 42.442 40.800 0.081 0.000 1.060 40 D HN 0.508 nan 8.370 nan 0.000 0.502 41 T N 1.244 115.861 114.554 0.103 0.000 3.160 41 T HA 0.017 4.367 4.350 -0.001 0.000 0.257 41 T C 1.662 176.412 174.700 0.083 0.000 1.147 41 T CA 0.293 62.447 62.100 0.091 0.000 1.064 41 T CB -0.156 68.801 68.868 0.148 0.000 0.949 41 T HN 0.419 nan 8.240 nan 0.000 0.526 42 L N 0.133 121.404 121.223 0.080 0.000 2.607 42 L HA 0.420 4.760 4.340 -0.001 0.000 0.228 42 L C 1.628 178.527 176.870 0.049 0.000 1.123 42 L CA -0.316 54.560 54.840 0.061 0.000 0.890 42 L CB -0.278 41.818 42.059 0.061 0.000 1.103 42 L HN 0.384 nan 8.230 nan 0.000 0.468 43 G N -0.802 108.027 108.800 0.049 0.000 2.583 43 G HA2 0.235 4.195 3.960 -0.001 0.000 0.280 43 G HA3 0.235 4.195 3.960 -0.001 0.000 0.280 43 G C 0.608 175.528 174.900 0.033 0.000 1.376 43 G CA -0.190 44.934 45.100 0.041 0.000 1.043 43 G HN -0.021 nan 8.290 nan 0.000 0.538 44 S N -0.528 115.190 115.700 0.030 0.000 2.522 44 S HA 0.023 4.492 4.470 -0.001 0.000 0.227 44 S C 2.120 176.733 174.600 0.022 0.000 0.986 44 S CA 0.395 58.610 58.200 0.025 0.000 0.929 44 S CB 0.021 63.236 63.200 0.025 0.000 0.769 44 S HN 0.373 nan 8.310 nan 0.000 0.529 45 R N 0.783 121.296 120.500 0.022 0.000 2.164 45 R HA 0.378 4.717 4.340 -0.001 0.000 0.198 45 R C 1.664 177.969 176.300 0.007 0.000 1.028 45 R CA 0.976 57.086 56.100 0.016 0.000 1.083 45 R CB -0.697 29.614 30.300 0.019 0.000 1.026 45 R HN 0.326 nan 8.270 nan 0.000 0.514 46 A N 1.348 124.172 122.820 0.006 0.000 2.390 46 A HA 0.137 4.457 4.320 -0.001 0.000 0.232 46 A C 0.511 178.095 177.584 0.000 0.000 1.233 46 A CA -0.107 51.925 52.037 -0.008 0.000 0.907 46 A CB 0.011 18.997 19.000 -0.023 0.000 0.967 46 A HN 0.233 nan 8.150 nan 0.000 0.512 47 S N -0.919 114.790 115.700 0.015 0.000 2.562 47 S HA 0.438 4.907 4.470 -0.001 0.000 0.281 47 S C 1.221 175.830 174.600 0.015 0.000 1.333 47 S CA 0.529 58.743 58.200 0.023 0.000 1.052 47 S CB 0.913 64.130 63.200 0.028 0.000 0.884 47 S HN 1.869 nan 8.310 nan 0.000 0.506 48 G N 1.289 110.100 108.800 0.019 0.000 2.199 48 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.254 48 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.254 48 G C -0.097 174.803 174.900 0.001 0.000 0.982 48 G CA 0.080 45.188 45.100 0.013 0.000 0.632 48 G HN 0.784 nan 8.290 nan 0.000 0.529 49 Q N 1.539 121.332 119.800 -0.012 0.000 2.243 49 Q HA 0.479 4.818 4.340 -0.001 0.000 0.252 49 Q C -0.031 175.935 176.000 -0.056 0.000 0.909 49 Q CA -0.168 55.613 55.803 -0.036 0.000 0.922 49 Q CB 1.569 30.274 28.738 -0.055 0.000 1.215 49 Q HN 0.695 nan 8.270 nan 0.000 0.427 50 D N 0.259 120.622 120.400 -0.061 0.000 2.313 50 D HA 0.009 4.649 4.640 -0.001 0.000 0.247 50 D C 0.940 177.147 176.300 -0.156 0.000 1.094 50 D CA -0.649 53.304 54.000 -0.078 0.000 0.925 50 D CB 0.935 41.708 40.800 -0.045 0.000 1.188 50 D HN 0.337 nan 8.370 nan 0.000 0.430 51 L N 1.161 122.252 121.223 -0.220 0.000 2.043 51 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 51 L C 2.093 178.827 176.870 -0.227 0.000 1.075 51 L CA 2.009 56.648 54.840 -0.336 0.000 0.752 51 L CB -0.724 41.123 42.059 -0.354 0.000 0.891 51 L HN 0.659 nan 8.230 nan 0.000 0.432 52 K N -1.454 118.855 120.400 -0.150 0.000 2.063 52 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 52 K C 1.878 178.391 176.600 -0.145 0.000 1.048 52 K CA 1.953 58.162 56.287 -0.130 0.000 0.928 52 K CB -0.213 32.237 32.500 -0.083 0.000 0.713 52 K HN 0.466 nan 8.250 nan 0.000 0.442 53 T N 1.950 116.430 114.554 -0.123 0.000 2.720 53 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 53 T C 1.820 176.419 174.700 -0.167 0.000 1.037 53 T CA 1.340 63.374 62.100 -0.110 0.000 1.144 53 T CB -0.116 68.708 68.868 -0.074 0.000 0.864 53 T HN 0.166 nan 8.240 nan 0.000 0.444 54 L N 0.172 121.274 121.223 -0.201 0.000 2.072 54 L HA 0.000 4.340 4.340 -0.001 0.000 0.205 54 L C 2.459 179.143 176.870 -0.311 0.000 1.079 54 L CA 0.620 55.312 54.840 -0.247 0.000 0.752 54 L CB -0.599 41.305 42.059 -0.259 0.000 0.906 54 L HN 0.203 nan 8.230 nan 0.000 0.436 55 L N 0.180 121.230 121.223 -0.289 0.000 2.012 55 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 55 L C 2.069 178.721 176.870 -0.363 0.000 1.073 55 L CA 1.955 56.617 54.840 -0.296 0.000 0.748 55 L CB -0.765 41.158 42.059 -0.226 0.000 0.891 55 L HN 0.188 nan 8.230 nan 0.000 0.431 56 D N -0.106 120.064 120.400 -0.383 0.000 2.123 56 D HA -0.192 4.448 4.640 -0.001 0.000 0.196 56 D C 2.212 177.917 176.300 -0.992 0.000 0.992 56 D CA 1.619 55.230 54.000 -0.649 0.000 0.833 56 D CB -0.286 40.242 40.800 -0.452 0.000 0.954 56 D HN 0.517 nan 8.370 nan 0.000 0.455 57 A N 1.101 123.587 122.820 -0.556 0.000 1.892 57 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 57 A C 2.354 179.731 177.584 -0.345 0.000 1.188 57 A CA 2.683 54.516 52.037 -0.340 0.000 0.631 57 A CB -0.898 17.983 19.000 -0.199 0.000 0.822 57 A HN 0.255 nan 8.150 nan 0.000 0.447 58 A N -0.217 122.319 122.820 -0.473 0.000 1.908 58 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 58 A C 2.179 179.644 177.584 -0.197 0.000 1.181 58 A CA 1.597 53.310 52.037 -0.540 0.000 0.627 58 A CB -0.663 17.886 19.000 -0.753 0.000 0.818 58 A HN 0.517 nan 8.150 nan 0.000 0.445 59 L N -1.898 119.153 121.223 -0.286 0.000 1.994 59 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 59 L C 2.638 179.508 176.870 0.000 0.000 1.071 59 L CA 1.614 56.359 54.840 -0.160 0.000 0.745 59 L CB -1.071 40.841 42.059 -0.246 0.000 0.892 59 L HN 0.439 nan 8.230 nan 0.000 0.431 60 Y N 0.200 120.500 120.300 -0.001 0.000 2.274 60 Y HA -0.148 4.402 4.550 -0.001 0.000 0.290 60 Y C 2.357 178.280 175.900 0.037 0.000 1.145 60 Y CA 0.629 58.736 58.100 0.011 0.000 1.203 60 Y CB -0.921 37.537 38.460 -0.003 0.000 0.984 60 Y HN 0.110 nan 8.280 nan 0.000 0.533 61 L N -1.245 120.102 121.223 0.207 0.000 2.558 61 L HA 0.216 4.555 4.340 -0.001 0.000 0.225 61 L C 1.573 178.546 176.870 0.172 0.000 1.128 61 L CA 0.767 55.727 54.840 0.200 0.000 0.868 61 L CB -0.377 41.842 42.059 0.267 0.000 1.006 61 L HN 0.426 nan 8.230 nan 0.000 0.454 62 G N -0.676 108.221 108.800 0.161 0.000 2.134 62 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.209 62 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.209 62 G C 0.053 174.979 174.900 0.045 0.000 0.993 62 G CA -0.677 44.470 45.100 0.077 0.000 0.669 62 G HN 0.069 nan 8.290 nan 0.000 0.519 63 F N 0.792 120.687 119.950 -0.092 0.000 2.518 63 F HA 0.321 4.848 4.527 -0.000 0.000 0.359 63 F C 1.564 177.280 175.800 -0.140 0.000 1.118 63 F CA 0.508 58.421 58.000 -0.146 0.000 1.287 63 F CB 0.613 39.498 39.000 -0.191 0.000 1.132 63 F HN 0.093 nan 8.300 nan 0.000 0.587 64 N N 0.228 118.889 118.700 -0.065 0.000 2.373 64 N HA 0.313 5.053 4.740 -0.001 0.000 0.181 64 N C 0.251 175.683 175.510 -0.129 0.000 1.082 64 N CA 0.306 53.306 53.050 -0.084 0.000 0.885 64 N CB 0.494 38.909 38.487 -0.120 0.000 0.977 64 N HN 0.700 nan 8.380 nan 0.000 0.462 65 G N -0.309 108.333 108.800 -0.264 0.000 2.387 65 G HA2 0.522 4.481 3.960 -0.001 0.000 0.294 65 G HA3 0.522 4.481 3.960 -0.001 0.000 0.294 65 G C -2.134 172.473 174.900 -0.489 0.000 1.509 65 G CA -0.775 44.067 45.100 -0.431 0.000 0.806 65 G HN -0.030 nan 8.290 nan 0.000 0.546 66 L N 0.649 121.741 121.223 -0.219 0.000 2.388 66 L HA 0.535 4.875 4.340 -0.001 0.000 0.264 66 L C -0.488 176.515 176.870 0.221 0.000 0.998 66 L CA -1.252 53.518 54.840 -0.118 0.000 0.817 66 L CB 2.512 44.509 42.059 -0.103 0.000 1.338 66 L HN 0.426 nan 8.230 nan 0.000 0.414 67 N N 1.980 120.819 118.700 0.232 0.000 2.489 67 N HA 0.574 5.314 4.740 -0.001 0.000 0.284 67 N C -1.061 174.561 175.510 0.186 0.000 1.158 67 N CA -0.421 52.810 53.050 0.303 0.000 0.965 67 N CB 2.219 40.941 38.487 0.392 0.000 1.195 67 N HN 0.280 nan 8.380 nan 0.000 0.506 68 I N 0.569 121.252 120.570 0.189 0.000 2.498 68 I HA 0.296 4.466 4.170 -0.001 0.000 0.290 68 I C 0.638 176.873 176.117 0.198 0.000 1.032 68 I CA -0.312 61.093 61.300 0.174 0.000 1.073 68 I CB 1.384 39.469 38.000 0.143 0.000 1.251 68 I HN 0.368 nan 8.210 nan 0.000 0.426 69 T N 3.240 117.927 114.554 0.223 0.000 2.676 69 T HA 0.358 4.707 4.350 -0.001 0.000 0.269 69 T C -0.559 174.239 174.700 0.162 0.000 0.952 69 T CA -0.377 61.843 62.100 0.200 0.000 1.040 69 T CB 0.961 69.950 68.868 0.202 0.000 1.352 69 T HN 0.691 nan 8.240 nan 0.000 0.554 70 H N 2.021 121.106 119.070 0.026 0.000 2.972 70 H HA 0.212 4.768 4.556 -0.001 0.000 0.343 70 H C -1.890 173.273 175.328 -0.275 0.000 1.054 70 H CA -0.677 55.318 56.048 -0.088 0.000 1.412 70 H CB 0.992 30.723 29.762 -0.052 0.000 1.385 70 H HN 0.157 nan 8.280 nan 0.000 0.600 71 P HA 0.056 nan 4.420 nan 0.000 0.257 71 P C -0.778 176.102 177.300 -0.699 0.000 1.737 71 P CA 0.122 62.515 63.100 -1.178 0.000 1.130 71 P CB -0.042 30.929 31.700 -1.215 0.000 1.572 72 Y N -0.408 119.828 120.300 -0.107 0.000 2.467 72 Y HA 0.297 4.846 4.550 -0.001 0.000 0.250 72 Y C 2.084 177.976 175.900 -0.014 0.000 1.155 72 Y CA -0.118 57.950 58.100 -0.053 0.000 1.249 72 Y CB 0.019 38.456 38.460 -0.037 0.000 1.146 72 Y HN -0.102 nan 8.280 nan 0.000 0.524 73 K N 0.232 120.695 120.400 0.105 0.000 2.217 73 K HA -0.125 4.194 4.320 -0.001 0.000 0.202 73 K C 1.542 178.187 176.600 0.076 0.000 1.051 73 K CA 1.258 57.607 56.287 0.104 0.000 0.952 73 K CB 0.047 32.608 32.500 0.101 0.000 0.736 73 K HN 0.475 nan 8.250 nan 0.000 0.453 74 Q N 0.043 119.876 119.800 0.055 0.000 2.123 74 Q HA 0.024 4.364 4.340 -0.001 0.000 0.196 74 Q C 2.197 178.221 176.000 0.039 0.000 0.958 74 Q CA 0.948 56.774 55.803 0.039 0.000 0.841 74 Q CB -0.036 28.716 28.738 0.024 0.000 0.915 74 Q HN 0.264 nan 8.270 nan 0.000 0.455 75 A N 0.723 123.575 122.820 0.054 0.000 1.972 75 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 75 A C 2.233 179.842 177.584 0.040 0.000 1.169 75 A CA 1.151 53.222 52.037 0.056 0.000 0.635 75 A CB -0.723 18.340 19.000 0.104 0.000 0.810 75 A HN 0.253 nan 8.150 nan 0.000 0.446 76 V N -0.524 119.420 119.914 0.050 0.000 2.626 76 V HA -0.174 3.946 4.120 -0.001 0.000 0.252 76 V C 2.352 178.446 176.094 -0.001 0.000 1.067 76 V CA 1.819 64.128 62.300 0.015 0.000 1.081 76 V CB -0.533 31.305 31.823 0.025 0.000 0.686 76 V HN 0.504 nan 8.190 nan 0.000 0.468 77 L N 1.153 122.382 121.223 0.009 0.000 1.990 77 L HA -0.114 4.226 4.340 -0.001 0.000 0.213 77 L C 0.054 176.913 176.870 -0.017 0.000 1.072 77 L CA 2.852 57.690 54.840 -0.003 0.000 0.755 77 L CB -1.913 40.148 42.059 0.004 0.000 0.889 77 L HN 0.350 nan 8.230 nan 0.000 0.432 78 P HA -0.127 nan 4.420 nan 0.000 0.230 78 P C 1.672 178.953 177.300 -0.032 0.000 1.158 78 P CA 1.219 64.307 63.100 -0.020 0.000 0.769 78 P CB 0.016 31.709 31.700 -0.013 0.000 0.807 79 L N -1.645 119.554 121.223 -0.039 0.000 2.418 79 L HA 0.073 4.413 4.340 -0.001 0.000 0.218 79 L C 1.417 178.242 176.870 -0.075 0.000 1.125 79 L CA 0.211 55.018 54.840 -0.056 0.000 0.835 79 L CB -0.448 41.572 42.059 -0.066 0.000 0.953 79 L HN -0.065 nan 8.230 nan 0.000 0.454 80 L N -0.381 120.797 121.223 -0.075 0.000 2.399 80 L HA 0.161 4.500 4.340 -0.001 0.000 0.265 80 L C 0.981 177.773 176.870 -0.130 0.000 1.089 80 L CA -0.556 54.219 54.840 -0.107 0.000 0.802 80 L CB 0.780 42.785 42.059 -0.090 0.000 1.180 80 L HN -0.025 nan 8.230 nan 0.000 0.454 81 D N 0.260 120.523 120.400 -0.227 0.000 2.123 81 D HA -0.014 4.626 4.640 -0.001 0.000 0.200 81 D C 0.230 176.446 176.300 -0.140 0.000 0.976 81 D CA 1.356 55.203 54.000 -0.256 0.000 0.831 81 D CB 0.469 40.885 40.800 -0.639 0.000 0.974 81 D HN 0.545 nan 8.370 nan 0.000 0.469 82 E N -0.566 119.554 120.200 -0.133 0.000 2.393 82 E HA 0.554 4.904 4.350 -0.001 0.000 0.273 82 E C -1.244 175.311 176.600 -0.074 0.000 0.918 82 E CA -0.744 55.635 56.400 -0.034 0.000 0.773 82 E CB 3.503 33.247 29.700 0.072 0.000 1.275 82 E HN -0.289 nan 8.360 nan 0.000 0.451 83 V N 1.524 121.397 119.914 -0.069 0.000 2.711 83 V HA 0.185 4.305 4.120 -0.001 0.000 0.304 83 V C -0.085 175.951 176.094 -0.096 0.000 1.097 83 V CA -1.014 61.224 62.300 -0.102 0.000 0.906 83 V CB 1.788 33.579 31.823 -0.054 0.000 1.015 83 V HN 0.869 nan 8.190 nan 0.000 0.427 84 S N 2.138 117.739 115.700 -0.165 0.000 2.559 84 S HA 0.013 4.482 4.470 -0.001 0.000 0.282 84 S C 1.041 175.646 174.600 0.008 0.000 1.336 84 S CA 0.676 58.833 58.200 -0.071 0.000 1.037 84 S CB 0.967 64.151 63.200 -0.027 0.000 0.853 84 S HN 0.895 nan 8.310 nan 0.000 0.523 85 E N 1.149 121.372 120.200 0.039 0.000 2.106 85 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 85 E C 2.142 178.807 176.600 0.109 0.000 0.984 85 E CA 1.698 58.134 56.400 0.060 0.000 0.806 85 E CB -0.264 29.470 29.700 0.057 0.000 0.750 85 E HN 0.794 nan 8.360 nan 0.000 0.458 86 Q N -0.570 119.306 119.800 0.125 0.000 2.046 86 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 86 Q C 2.202 178.357 176.000 0.258 0.000 0.975 86 Q CA 1.383 57.318 55.803 0.220 0.000 0.836 86 Q CB -0.219 28.553 28.738 0.058 0.000 0.896 86 Q HN 0.391 nan 8.270 nan 0.000 0.428 87 A N 0.413 123.321 122.820 0.146 0.000 1.933 87 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 87 A C 2.223 179.860 177.584 0.088 0.000 1.175 87 A CA 1.819 53.928 52.037 0.120 0.000 0.628 87 A CB -0.757 18.284 19.000 0.068 0.000 0.814 87 A HN 0.313 nan 8.150 nan 0.000 0.444 88 T N -0.073 114.520 114.554 0.065 0.000 2.674 88 T HA -0.143 4.207 4.350 -0.001 0.000 0.265 88 T C 2.085 176.807 174.700 0.037 0.000 1.039 88 T CA 1.576 63.700 62.100 0.039 0.000 1.150 88 T CB -0.233 68.651 68.868 0.027 0.000 0.864 88 T HN 0.439 nan 8.240 nan 0.000 0.427 89 Q N 0.413 120.247 119.800 0.057 0.000 2.167 89 Q HA 0.071 4.411 4.340 -0.001 0.000 0.202 89 Q C 2.310 178.267 176.000 -0.071 0.000 0.970 89 Q CA 0.767 56.570 55.803 -0.001 0.000 0.855 89 Q CB -0.648 28.101 28.738 0.017 0.000 0.911 89 Q HN 0.360 nan 8.270 nan 0.000 0.438 90 L N -0.215 121.006 121.223 -0.003 0.000 2.156 90 L HA 0.088 4.428 4.340 -0.001 0.000 0.208 90 L C 0.998 177.866 176.870 -0.003 0.000 1.095 90 L CA 1.985 56.804 54.840 -0.034 0.000 0.770 90 L CB -0.414 41.732 42.059 0.145 0.000 0.914 90 L HN 0.421 nan 8.230 nan 0.000 0.439 91 G N -1.121 107.693 108.800 0.023 0.000 2.149 91 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.235 91 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.235 91 G C 0.201 175.124 174.900 0.037 0.000 1.018 91 G CA 0.305 45.417 45.100 0.020 0.000 0.728 91 G HN 1.004 nan 8.290 nan 0.000 0.508 92 A N -1.088 121.768 122.820 0.060 0.000 2.459 92 A HA 0.830 5.150 4.320 -0.001 0.000 0.296 92 A C -0.720 176.916 177.584 0.086 0.000 1.039 92 A CA -0.232 51.848 52.037 0.072 0.000 0.698 92 A CB 2.303 21.351 19.000 0.080 0.000 1.261 92 A HN 1.299 nan 8.150 nan 0.000 0.405 93 V N 3.294 123.258 119.914 0.083 0.000 2.540 93 V HA 0.390 4.509 4.120 -0.001 0.000 0.302 93 V C 0.306 176.469 176.094 0.114 0.000 1.035 93 V CA -0.299 62.056 62.300 0.092 0.000 0.873 93 V CB 1.886 33.749 31.823 0.067 0.000 0.992 93 V HN 1.040 nan 8.190 nan 0.000 0.428 94 N N 1.764 120.543 118.700 0.132 0.000 2.184 94 N HA 0.092 4.832 4.740 -0.001 0.000 0.206 94 N C -0.033 175.583 175.510 0.176 0.000 1.151 94 N CA -0.143 52.998 53.050 0.151 0.000 0.878 94 N CB 1.325 39.902 38.487 0.150 0.000 1.014 94 N HN 0.524 nan 8.380 nan 0.000 0.512 95 T N 0.621 115.282 114.554 0.178 0.000 2.991 95 T HA 0.426 4.775 4.350 -0.001 0.000 0.303 95 T C -1.360 173.499 174.700 0.265 0.000 1.015 95 T CA -0.462 61.767 62.100 0.216 0.000 1.007 95 T CB 2.365 71.281 68.868 0.079 0.000 1.034 95 T HN -0.121 nan 8.240 nan 0.000 0.446 96 V N 3.841 123.955 119.914 0.334 0.000 2.407 96 V HA 0.435 4.555 4.120 -0.001 0.000 0.291 96 V C -0.022 176.284 176.094 0.354 0.000 1.018 96 V CA -0.816 61.637 62.300 0.255 0.000 0.842 96 V CB 1.714 33.607 31.823 0.116 0.000 0.996 96 V HN 0.730 nan 8.190 nan 0.000 0.426 97 V N 6.645 126.764 119.914 0.341 0.000 2.498 97 V HA 0.447 4.567 4.120 -0.001 0.000 0.279 97 V C -0.008 176.203 176.094 0.195 0.000 1.048 97 V CA -0.185 62.310 62.300 0.324 0.000 0.967 97 V CB 1.459 33.471 31.823 0.316 0.000 0.988 97 V HN 0.675 nan 8.190 nan 0.000 0.473 98 I N 5.002 125.654 120.570 0.137 0.000 2.382 98 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 98 I C -0.053 176.121 176.117 0.095 0.000 1.002 98 I CA -0.661 60.694 61.300 0.090 0.000 1.135 98 I CB 1.625 39.649 38.000 0.041 0.000 1.288 98 I HN 0.733 nan 8.210 nan 0.000 0.448 99 D N 5.532 126.003 120.400 0.119 0.000 2.440 99 D HA 0.241 4.881 4.640 -0.001 0.000 0.269 99 D C 1.249 177.588 176.300 0.066 0.000 1.249 99 D CA -0.475 53.578 54.000 0.088 0.000 1.055 99 D CB 0.782 41.633 40.800 0.084 0.000 1.104 99 D HN 0.455 nan 8.370 nan 0.000 0.561 100 A N -0.941 121.906 122.820 0.046 0.000 2.070 100 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 100 A C 1.935 179.548 177.584 0.048 0.000 1.159 100 A CA 2.179 54.239 52.037 0.037 0.000 0.656 100 A CB -1.259 17.755 19.000 0.023 0.000 0.800 100 A HN 0.733 nan 8.150 nan 0.000 0.453 101 T N -5.047 109.544 114.554 0.061 0.000 3.107 101 T HA 0.405 4.755 4.350 -0.001 0.000 0.249 101 T C 1.289 176.043 174.700 0.090 0.000 1.096 101 T CA 1.080 63.224 62.100 0.073 0.000 1.012 101 T CB 0.073 68.983 68.868 0.070 0.000 0.977 101 T HN 1.665 nan 8.240 nan 0.000 0.527 102 G N 1.167 110.020 108.800 0.088 0.000 2.157 102 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.239 102 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.239 102 G C -0.074 174.871 174.900 0.076 0.000 0.982 102 G CA 0.096 45.235 45.100 0.066 0.000 0.650 102 G HN 0.897 nan 8.290 nan 0.000 0.527 103 H N 1.655 120.736 119.070 0.019 0.000 2.764 103 H HA 0.495 5.051 4.556 -0.001 0.000 0.341 103 H C 0.441 175.780 175.328 0.018 0.000 1.072 103 H CA 1.435 57.493 56.048 0.016 0.000 1.444 103 H CB 0.856 30.631 29.762 0.020 0.000 1.458 103 H HN 0.415 nan 8.280 nan 0.000 0.572 104 T N 2.100 116.426 114.554 -0.380 0.000 2.829 104 T HA 0.447 4.796 4.350 -0.001 0.000 0.280 104 T C -0.476 174.115 174.700 -0.182 0.000 0.999 104 T CA -0.997 61.003 62.100 -0.167 0.000 0.983 104 T CB 1.568 70.348 68.868 -0.147 0.000 0.968 104 T HN 0.510 nan 8.240 nan 0.000 0.446 105 T N 2.135 116.703 114.554 0.023 0.000 2.841 105 T HA 0.667 5.017 4.350 -0.001 0.000 0.285 105 T C 0.427 175.094 174.700 -0.055 0.000 0.991 105 T CA -0.810 61.286 62.100 -0.006 0.000 0.966 105 T CB 1.464 70.391 68.868 0.100 0.000 0.962 105 T HN 1.028 nan 8.240 nan 0.000 0.438 106 G N 1.868 110.571 108.800 -0.163 0.000 2.395 106 G HA2 0.606 4.566 3.960 -0.001 0.000 0.283 106 G HA3 0.606 4.566 3.960 -0.001 0.000 0.283 106 G C -1.035 173.658 174.900 -0.345 0.000 1.178 106 G CA -0.203 44.822 45.100 -0.125 0.000 0.837 106 G HN 0.756 nan 8.290 nan 0.000 0.518 107 H N -0.214 118.889 119.070 0.054 0.000 2.977 107 H HA 0.476 5.032 4.556 -0.000 0.000 0.350 107 H C -0.590 174.769 175.328 0.052 0.000 1.238 107 H CA -0.863 55.212 56.048 0.044 0.000 1.124 107 H CB 2.155 31.929 29.762 0.020 0.000 1.866 107 H HN 0.449 nan 8.280 nan 0.000 0.550 108 N N 0.743 119.557 118.700 0.190 0.000 2.617 108 N HA 0.066 4.805 4.740 -0.001 0.000 0.263 108 N C -0.017 175.553 175.510 0.101 0.000 1.074 108 N CA -0.081 53.049 53.050 0.134 0.000 0.841 108 N CB 1.200 39.765 38.487 0.129 0.000 1.221 108 N HN 0.837 nan 8.380 nan 0.000 0.529 109 T N -1.020 113.586 114.554 0.087 0.000 3.081 109 T HA 0.074 4.423 4.350 -0.001 0.000 0.250 109 T C 0.810 175.559 174.700 0.080 0.000 1.100 109 T CA 0.383 62.518 62.100 0.059 0.000 1.038 109 T CB 0.269 69.152 68.868 0.024 0.000 0.962 109 T HN 0.178 nan 8.240 nan 0.000 0.516 110 D N 1.681 122.142 120.400 0.101 0.000 2.117 110 D HA -0.056 4.584 4.640 -0.001 0.000 0.197 110 D C 2.225 178.596 176.300 0.119 0.000 0.987 110 D CA 0.864 54.934 54.000 0.116 0.000 0.829 110 D CB -0.207 40.663 40.800 0.117 0.000 0.961 110 D HN 0.317 nan 8.370 nan 0.000 0.460 111 V N 1.657 121.626 119.914 0.092 0.000 2.270 111 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 111 V C 2.731 178.859 176.094 0.056 0.000 1.043 111 V CA 2.098 64.435 62.300 0.061 0.000 1.014 111 V CB -0.767 31.041 31.823 -0.025 0.000 0.645 111 V HN 0.260 nan 8.190 nan 0.000 0.447 112 S N 0.858 116.581 115.700 0.037 0.000 2.382 112 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 112 S C 2.097 176.697 174.600 -0.001 0.000 1.027 112 S CA 1.392 59.608 58.200 0.026 0.000 0.991 112 S CB -0.986 62.222 63.200 0.015 0.000 0.823 112 S HN 0.549 nan 8.310 nan 0.000 0.469 113 G N 0.930 109.752 108.800 0.037 0.000 2.433 113 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.216 113 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.216 113 G C 1.209 176.103 174.900 -0.010 0.000 1.186 113 G CA 0.841 45.967 45.100 0.044 0.000 0.779 113 G HN 0.515 nan 8.290 nan 0.000 0.543 114 F N 2.315 122.222 119.950 -0.072 0.000 2.134 114 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 114 F C 2.640 178.298 175.800 -0.237 0.000 1.097 114 F CA 1.685 59.623 58.000 -0.102 0.000 1.264 114 F CB -0.372 38.598 39.000 -0.049 0.000 1.001 114 F HN 0.137 nan 8.300 nan 0.000 0.479 115 G N -0.117 108.567 108.800 -0.193 0.000 2.446 115 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.217 115 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.217 115 G C 1.665 176.199 174.900 -0.609 0.000 1.168 115 G CA 1.007 45.658 45.100 -0.748 0.000 0.771 115 G HN 0.292 nan 8.290 nan 0.000 0.551 116 R N 0.926 121.188 120.500 -0.396 0.000 2.081 116 R HA 0.033 4.373 4.340 -0.001 0.000 0.235 116 R C 2.672 178.638 176.300 -0.556 0.000 1.131 116 R CA 1.850 57.678 56.100 -0.453 0.000 0.960 116 R CB -1.206 28.762 30.300 -0.552 0.000 0.856 116 R HN 0.249 nan 8.270 nan 0.000 0.436 117 G N 0.339 108.812 108.800 -0.545 0.000 2.440 117 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 117 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 117 G C 1.435 176.046 174.900 -0.482 0.000 1.154 117 G CA 1.171 45.992 45.100 -0.464 0.000 0.767 117 G HN 0.327 nan 8.290 nan 0.000 0.552 118 M N 0.194 119.435 119.600 -0.599 0.000 2.073 118 M HA -0.117 4.363 4.480 -0.001 0.000 0.258 118 M C 2.526 178.615 176.300 -0.351 0.000 1.070 118 M CA 1.892 56.892 55.300 -0.500 0.000 1.103 118 M CB -0.545 31.774 32.600 -0.468 0.000 1.321 118 M HN 0.297 nan 8.290 nan 0.000 0.405 119 E N -0.076 119.941 120.200 -0.304 0.000 2.077 119 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 119 E C 1.985 178.469 176.600 -0.193 0.000 0.989 119 E CA 1.304 57.583 56.400 -0.202 0.000 0.800 119 E CB -0.174 29.432 29.700 -0.157 0.000 0.746 119 E HN 0.539 nan 8.360 nan 0.000 0.452 120 E N -0.297 119.767 120.200 -0.227 0.000 2.112 120 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 120 E C 1.869 178.382 176.600 -0.146 0.000 0.979 120 E CA 1.041 57.339 56.400 -0.169 0.000 0.814 120 E CB 0.133 29.730 29.700 -0.171 0.000 0.762 120 E HN 0.241 nan 8.360 nan 0.000 0.460 121 G N -0.071 108.618 108.800 -0.185 0.000 2.850 121 G HA2 0.145 4.105 3.960 -0.001 0.000 0.211 121 G HA3 0.145 4.105 3.960 -0.001 0.000 0.211 121 G C 0.805 175.598 174.900 -0.178 0.000 1.124 121 G CA -0.240 44.765 45.100 -0.158 0.000 0.769 121 G HN 0.118 nan 8.290 nan 0.000 0.535 122 L N 1.643 122.719 121.223 -0.245 0.000 2.913 122 L HA 0.261 4.600 4.340 -0.001 0.000 0.283 122 L C -1.491 175.223 176.870 -0.260 0.000 1.336 122 L CA -1.136 53.528 54.840 -0.295 0.000 0.815 122 L CB 1.917 43.675 42.059 -0.502 0.000 1.188 122 L HN -0.034 nan 8.230 nan 0.000 0.551 123 P HA -0.133 nan 4.420 nan 0.000 0.220 123 P C 0.524 177.753 177.300 -0.120 0.000 1.148 123 P CA 1.384 64.402 63.100 -0.137 0.000 0.803 123 P CB 0.212 31.852 31.700 -0.100 0.000 0.782 124 N N -0.708 117.923 118.700 -0.116 0.000 2.230 124 N HA 0.236 4.976 4.740 -0.001 0.000 0.202 124 N C 0.390 175.845 175.510 -0.092 0.000 1.119 124 N CA -0.387 52.614 53.050 -0.081 0.000 0.851 124 N CB 0.136 38.594 38.487 -0.049 0.000 0.990 124 N HN 0.082 nan 8.380 nan 0.000 0.497 125 A N 1.362 124.067 122.820 -0.192 0.000 2.498 125 A HA 0.049 4.368 4.320 -0.001 0.000 0.239 125 A C 0.381 177.930 177.584 -0.059 0.000 1.068 125 A CA 0.085 51.975 52.037 -0.244 0.000 0.766 125 A CB 0.260 18.779 19.000 -0.801 0.000 1.003 125 A HN 0.211 nan 8.150 nan 0.000 0.497 126 K N 2.030 122.506 120.400 0.127 0.000 2.297 126 K HA 0.437 4.757 4.320 -0.001 0.000 0.286 126 K C -0.225 176.559 176.600 0.306 0.000 1.053 126 K CA -0.171 56.219 56.287 0.171 0.000 0.940 126 K CB 0.203 32.791 32.500 0.147 0.000 1.019 126 K HN 0.680 nan 8.250 nan 0.000 0.475 127 L N 4.024 125.365 121.223 0.197 0.000 2.959 127 L HA 0.097 4.437 4.340 -0.001 0.000 0.259 127 L C 0.820 177.786 176.870 0.159 0.000 1.185 127 L CA -0.268 54.712 54.840 0.232 0.000 0.998 127 L CB 0.314 42.464 42.059 0.151 0.000 1.337 127 L HN 0.778 nan 8.230 nan 0.000 0.555 128 D N 0.428 120.895 120.400 0.112 0.000 2.123 128 D HA -0.134 4.506 4.640 -0.001 0.000 0.196 128 D C 1.002 177.338 176.300 0.059 0.000 0.992 128 D CA 1.376 55.418 54.000 0.069 0.000 0.833 128 D CB 0.387 41.213 40.800 0.043 0.000 0.954 128 D HN 0.160 nan 8.370 nan 0.000 0.455 129 S N 0.218 115.949 115.700 0.052 0.000 2.733 129 S HA 0.433 4.903 4.470 -0.001 0.000 0.294 129 S C -1.008 173.590 174.600 -0.003 0.000 1.149 129 S CA -0.658 57.552 58.200 0.017 0.000 1.034 129 S CB 1.337 64.528 63.200 -0.014 0.000 1.015 129 S HN -0.127 nan 8.310 nan 0.000 0.486 130 V N 4.628 124.543 119.914 0.002 0.000 2.876 130 V HA 0.662 4.782 4.120 -0.001 0.000 0.312 130 V C -0.579 175.472 176.094 -0.072 0.000 1.085 130 V CA -0.724 61.544 62.300 -0.054 0.000 0.945 130 V CB 2.198 34.068 31.823 0.079 0.000 1.017 130 V HN 0.711 nan 8.190 nan 0.000 0.428 131 V N 3.240 123.070 119.914 -0.141 0.000 2.513 131 V HA 0.548 4.668 4.120 -0.001 0.000 0.299 131 V C -0.359 175.669 176.094 -0.110 0.000 1.035 131 V CA -0.488 61.734 62.300 -0.130 0.000 0.889 131 V CB 1.656 33.364 31.823 -0.191 0.000 0.988 131 V HN 0.950 nan 8.190 nan 0.000 0.440 132 Q N 2.978 122.739 119.800 -0.066 0.000 2.330 132 Q HA 0.645 4.985 4.340 -0.001 0.000 0.269 132 Q C -1.852 174.131 176.000 -0.029 0.000 1.022 132 Q CA -0.520 55.263 55.803 -0.033 0.000 0.796 132 Q CB 2.261 30.987 28.738 -0.020 0.000 1.271 132 Q HN 0.587 nan 8.270 nan 0.000 0.450 133 V N 3.251 123.167 119.914 0.004 0.000 2.347 133 V HA 0.799 4.918 4.120 -0.001 0.000 0.280 133 V C 0.200 176.309 176.094 0.025 0.000 1.021 133 V CA 0.261 62.577 62.300 0.027 0.000 0.847 133 V CB 0.855 32.741 31.823 0.105 0.000 0.990 133 V HN 0.965 nan 8.190 nan 0.000 0.444 134 G N 4.058 112.860 108.800 0.005 0.000 3.363 134 G HA2 0.356 4.315 3.960 -0.001 0.000 0.685 134 G HA3 0.356 4.315 3.960 -0.001 0.000 0.685 134 G C -0.286 174.605 174.900 -0.015 0.000 1.199 134 G CA -0.226 44.870 45.100 -0.007 0.000 0.946 134 G HN 1.487 nan 8.290 nan 0.000 0.558 135 A N 1.662 124.472 122.820 -0.017 0.000 2.749 135 A HA 0.807 5.126 4.320 -0.001 0.000 0.299 135 A C 1.323 178.900 177.584 -0.013 0.000 1.105 135 A CA 1.083 53.110 52.037 -0.016 0.000 0.987 135 A CB -0.092 18.899 19.000 -0.015 0.000 1.180 135 A HN 2.101 nan 8.150 nan 0.000 0.528 136 G N -0.593 108.198 108.800 -0.015 0.000 2.485 136 G HA2 0.397 4.357 3.960 -0.001 0.000 0.260 136 G HA3 0.397 4.357 3.960 -0.001 0.000 0.260 136 G C 1.191 176.093 174.900 0.005 0.000 1.459 136 G CA 0.186 45.280 45.100 -0.009 0.000 1.060 136 G HN 0.573 nan 8.290 nan 0.000 0.546 137 G N -1.142 107.670 108.800 0.020 0.000 2.514 137 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 137 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 137 G C 1.695 176.616 174.900 0.034 0.000 1.198 137 G CA 1.709 46.834 45.100 0.042 0.000 0.780 137 G HN 0.462 nan 8.290 nan 0.000 0.565 138 V N 1.562 121.490 119.914 0.024 0.000 2.427 138 V HA -0.030 4.090 4.120 -0.001 0.000 0.248 138 V C 3.127 179.212 176.094 -0.015 0.000 1.051 138 V CA 1.797 64.112 62.300 0.024 0.000 1.048 138 V CB -1.095 30.749 31.823 0.034 0.000 0.666 138 V HN 0.460 nan 8.190 nan 0.000 0.456 139 G N 0.005 108.791 108.800 -0.023 0.000 2.432 139 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 139 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 139 G C 1.455 176.332 174.900 -0.037 0.000 1.135 139 G CA 0.883 45.955 45.100 -0.046 0.000 0.767 139 G HN 0.534 nan 8.290 nan 0.000 0.550 140 N N 0.930 119.626 118.700 -0.007 0.000 2.084 140 N HA -0.121 4.619 4.740 -0.001 0.000 0.190 140 N C 2.641 178.178 175.510 0.046 0.000 1.030 140 N CA 1.229 54.285 53.050 0.010 0.000 0.849 140 N CB -0.167 38.331 38.487 0.019 0.000 1.012 140 N HN 0.323 nan 8.380 nan 0.000 0.423 141 A N 1.035 123.885 122.820 0.050 0.000 1.902 141 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 141 A C 2.530 180.112 177.584 -0.002 0.000 1.181 141 A CA 1.088 53.174 52.037 0.082 0.000 0.623 141 A CB -0.735 18.313 19.000 0.081 0.000 0.818 141 A HN 0.099 nan 8.150 nan 0.000 0.443 142 V N -0.072 119.743 119.914 -0.166 0.000 2.295 142 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 142 V C 3.072 179.008 176.094 -0.263 0.000 1.049 142 V CA 2.016 64.010 62.300 -0.510 0.000 1.024 142 V CB -1.270 30.150 31.823 -0.671 0.000 0.648 142 V HN 0.618 nan 8.190 nan 0.000 0.447 143 A N -0.992 121.771 122.820 -0.095 0.000 1.902 143 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 143 A C 2.245 179.905 177.584 0.127 0.000 1.181 143 A CA 2.014 54.056 52.037 0.009 0.000 0.623 143 A CB -0.777 18.227 19.000 0.007 0.000 0.818 143 A HN 0.575 nan 8.150 nan 0.000 0.443 144 Y N 0.663 120.960 120.300 -0.005 0.000 2.145 144 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 144 Y C 2.808 178.764 175.900 0.094 0.000 1.145 144 Y CA 0.827 58.951 58.100 0.040 0.000 1.148 144 Y CB -1.130 37.354 38.460 0.039 0.000 0.981 144 Y HN 0.339 nan 8.280 nan 0.000 0.507 145 A N 0.238 123.164 122.820 0.176 0.000 1.883 145 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 145 A C 2.514 180.271 177.584 0.288 0.000 1.186 145 A CA 1.910 54.064 52.037 0.196 0.000 0.624 145 A CB -1.222 17.902 19.000 0.208 0.000 0.822 145 A HN 0.506 nan 8.150 nan 0.000 0.444 146 L N -0.203 121.153 121.223 0.221 0.000 1.989 146 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 146 L C 2.589 179.595 176.870 0.227 0.000 1.071 146 L CA 1.800 56.787 54.840 0.245 0.000 0.749 146 L CB -0.550 41.632 42.059 0.206 0.000 0.890 146 L HN 0.474 nan 8.230 nan 0.000 0.431 147 V N -4.365 115.669 119.914 0.200 0.000 3.306 147 V HA -0.051 4.068 4.120 -0.001 0.000 0.264 147 V C 2.126 178.309 176.094 0.149 0.000 1.149 147 V CA 1.314 63.712 62.300 0.163 0.000 1.143 147 V CB -0.920 30.985 31.823 0.138 0.000 0.767 147 V HN 0.583 nan 8.190 nan 0.000 0.476 148 T N -3.217 111.438 114.554 0.169 0.000 3.081 148 T HA 0.098 4.448 4.350 -0.001 0.000 0.250 148 T C 1.064 175.716 174.700 -0.079 0.000 1.100 148 T CA 0.903 63.034 62.100 0.052 0.000 1.038 148 T CB -0.570 68.292 68.868 -0.010 0.000 0.962 148 T HN 0.616 nan 8.240 nan 0.000 0.516 149 H N 0.429 119.523 119.070 0.039 0.000 2.472 149 H HA 0.519 5.074 4.556 -0.001 0.000 0.287 149 H C 1.475 176.819 175.328 0.027 0.000 1.112 149 H CA -0.057 56.003 56.048 0.019 0.000 1.021 149 H CB 0.134 29.907 29.762 0.018 0.000 1.635 149 H HN 0.466 nan 8.280 nan 0.000 0.559 150 G N -0.018 108.835 108.800 0.088 0.000 2.157 150 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.239 150 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.239 150 G C 0.059 175.015 174.900 0.093 0.000 0.982 150 G CA 0.154 45.296 45.100 0.069 0.000 0.650 150 G HN 0.250 nan 8.290 nan 0.000 0.527 151 V N 1.101 121.092 119.914 0.128 0.000 2.479 151 V HA 0.209 4.328 4.120 -0.001 0.000 0.281 151 V C 1.611 177.763 176.094 0.097 0.000 1.031 151 V CA 1.072 63.454 62.300 0.136 0.000 1.038 151 V CB 1.374 33.301 31.823 0.173 0.000 0.981 151 V HN 0.480 nan 8.190 nan 0.000 0.478 152 Q N 3.001 122.849 119.800 0.081 0.000 2.096 152 Q HA 0.058 4.398 4.340 -0.001 0.000 0.197 152 Q C 0.900 176.929 176.000 0.048 0.000 0.964 152 Q CA 1.245 57.081 55.803 0.056 0.000 0.838 152 Q CB 0.211 28.976 28.738 0.046 0.000 0.906 152 Q HN 0.662 nan 8.270 nan 0.000 0.444 153 K N 0.151 120.581 120.400 0.051 0.000 2.541 153 K HA 0.396 4.716 4.320 -0.001 0.000 0.250 153 K C -2.015 174.609 176.600 0.039 0.000 0.950 153 K CA -0.653 55.655 56.287 0.035 0.000 0.805 153 K CB 1.166 33.678 32.500 0.020 0.000 1.166 153 K HN -0.042 nan 8.250 nan 0.000 0.430 154 L N 3.822 125.065 121.223 0.033 0.000 2.325 154 L HA 0.396 4.736 4.340 -0.001 0.000 0.281 154 L C -1.226 175.646 176.870 0.003 0.000 1.004 154 L CA 0.001 54.857 54.840 0.027 0.000 0.823 154 L CB 1.769 43.855 42.059 0.045 0.000 1.236 154 L HN 0.638 nan 8.230 nan 0.000 0.415 155 Q N 3.993 123.784 119.800 -0.016 0.000 2.314 155 Q HA 0.600 4.940 4.340 -0.001 0.000 0.259 155 Q C -1.250 174.729 176.000 -0.034 0.000 0.951 155 Q CA -0.677 55.109 55.803 -0.027 0.000 0.909 155 Q CB 2.432 31.146 28.738 -0.041 0.000 1.236 155 Q HN 0.498 nan 8.270 nan 0.000 0.444 156 V N 1.822 121.720 119.914 -0.027 0.000 2.417 156 V HA 0.725 4.845 4.120 -0.001 0.000 0.291 156 V C -0.457 175.621 176.094 -0.027 0.000 1.024 156 V CA -0.661 61.623 62.300 -0.027 0.000 0.861 156 V CB 1.501 33.312 31.823 -0.019 0.000 0.985 156 V HN 0.831 nan 8.190 nan 0.000 0.436 157 A N 3.656 126.459 122.820 -0.029 0.000 2.350 157 A HA 0.836 5.156 4.320 -0.001 0.000 0.324 157 A C -0.865 176.711 177.584 -0.013 0.000 1.118 157 A CA -0.468 51.556 52.037 -0.023 0.000 0.783 157 A CB 1.380 20.362 19.000 -0.029 0.000 1.236 157 A HN 0.787 nan 8.150 nan 0.000 0.457 158 D N 1.691 122.085 120.400 -0.010 0.000 2.859 158 D HA 0.299 4.938 4.640 -0.001 0.000 0.223 158 D C 0.780 177.077 176.300 -0.005 0.000 1.218 158 D CA -0.500 53.496 54.000 -0.007 0.000 0.850 158 D CB 1.788 42.581 40.800 -0.010 0.000 1.656 158 D HN 0.368 nan 8.370 nan 0.000 0.484 159 L N 0.839 122.060 121.223 -0.003 0.000 2.081 159 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 159 L C 1.061 177.928 176.870 -0.004 0.000 1.080 159 L CA 1.199 56.038 54.840 -0.002 0.000 0.754 159 L CB -0.156 41.902 42.059 -0.002 0.000 0.893 159 L HN 0.365 nan 8.230 nan 0.000 0.433 160 D N -0.444 119.952 120.400 -0.006 0.000 2.468 160 D HA -0.001 4.638 4.640 -0.001 0.000 0.218 160 D C 1.185 177.481 176.300 -0.007 0.000 1.155 160 D CA 0.092 54.088 54.000 -0.006 0.000 0.924 160 D CB 1.149 41.945 40.800 -0.006 0.000 1.029 160 D HN -0.070 nan 8.370 nan 0.000 0.515 161 T N 1.687 116.237 114.554 -0.007 0.000 2.737 161 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 161 T C 1.780 176.475 174.700 -0.009 0.000 1.040 161 T CA 2.100 64.195 62.100 -0.008 0.000 1.142 161 T CB 0.112 68.976 68.868 -0.007 0.000 0.861 161 T HN 0.320 nan 8.240 nan 0.000 0.456 162 S N 0.545 116.241 115.700 -0.007 0.000 2.359 162 S HA -0.078 4.392 4.470 -0.001 0.000 0.224 162 S C 2.134 176.728 174.600 -0.009 0.000 1.035 162 S CA 1.249 59.445 58.200 -0.008 0.000 1.018 162 S CB -0.312 62.885 63.200 -0.006 0.000 0.876 162 S HN 0.563 nan 8.310 nan 0.000 0.448 163 R N 0.972 121.467 120.500 -0.008 0.000 2.103 163 R HA -0.115 4.224 4.340 -0.001 0.000 0.242 163 R C 2.560 178.853 176.300 -0.012 0.000 1.142 163 R CA 1.424 57.519 56.100 -0.009 0.000 0.960 163 R CB -0.536 29.759 30.300 -0.008 0.000 0.858 163 R HN 0.427 nan 8.270 nan 0.000 0.439 164 A N 0.763 123.575 122.820 -0.012 0.000 1.902 164 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 164 A C 2.038 179.612 177.584 -0.016 0.000 1.181 164 A CA 1.087 53.115 52.037 -0.015 0.000 0.623 164 A CB -0.240 18.752 19.000 -0.015 0.000 0.818 164 A HN 0.201 nan 8.150 nan 0.000 0.443 165 Q N -0.461 119.330 119.800 -0.014 0.000 2.119 165 Q HA -0.077 4.263 4.340 -0.001 0.000 0.201 165 Q C 2.362 178.351 176.000 -0.017 0.000 0.972 165 Q CA 1.605 57.399 55.803 -0.015 0.000 0.847 165 Q CB -0.704 28.026 28.738 -0.012 0.000 0.903 165 Q HN 0.664 nan 8.270 nan 0.000 0.433 166 A N 0.533 123.343 122.820 -0.017 0.000 1.929 166 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 166 A C 2.079 179.647 177.584 -0.026 0.000 1.176 166 A CA 0.982 53.007 52.037 -0.019 0.000 0.628 166 A CB -0.438 18.553 19.000 -0.015 0.000 0.816 166 A HN 0.316 nan 8.150 nan 0.000 0.444 167 L N -0.324 120.884 121.223 -0.025 0.000 2.109 167 L HA 0.081 4.421 4.340 -0.001 0.000 0.207 167 L C 2.575 179.422 176.870 -0.039 0.000 1.086 167 L CA 1.931 56.752 54.840 -0.032 0.000 0.760 167 L CB -0.797 41.248 42.059 -0.024 0.000 0.910 167 L HN 0.310 nan 8.230 nan 0.000 0.437 168 A N -0.565 122.237 122.820 -0.030 0.000 1.883 168 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 168 A C 1.994 179.556 177.584 -0.036 0.000 1.186 168 A CA 1.959 53.979 52.037 -0.028 0.000 0.624 168 A CB -0.858 18.130 19.000 -0.020 0.000 0.822 168 A HN 0.522 nan 8.150 nan 0.000 0.444 169 D N -0.714 119.666 120.400 -0.035 0.000 2.117 169 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 169 D C 1.965 178.232 176.300 -0.055 0.000 0.987 169 D CA 1.425 55.402 54.000 -0.037 0.000 0.829 169 D CB -0.509 40.273 40.800 -0.029 0.000 0.961 169 D HN 0.216 nan 8.370 nan 0.000 0.460 170 V N 0.814 120.687 119.914 -0.068 0.000 2.488 170 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 170 V C 2.027 178.023 176.094 -0.164 0.000 1.046 170 V CA 0.796 63.036 62.300 -0.100 0.000 1.053 170 V CB -0.107 31.661 31.823 -0.090 0.000 0.679 170 V HN 0.045 nan 8.190 nan 0.000 0.458 171 I N 0.890 121.365 120.570 -0.158 0.000 2.286 171 I HA -0.115 4.055 4.170 -0.001 0.000 0.245 171 I C 2.279 178.316 176.117 -0.132 0.000 1.104 171 I CA 1.326 62.500 61.300 -0.210 0.000 1.397 171 I CB -1.838 36.091 38.000 -0.118 0.000 1.072 171 I HN 0.376 nan 8.210 nan 0.000 0.417 172 N N 1.379 120.035 118.700 -0.073 0.000 2.166 172 N HA -0.216 4.524 4.740 -0.001 0.000 0.186 172 N C 1.680 177.164 175.510 -0.043 0.000 1.019 172 N CA 1.349 54.375 53.050 -0.040 0.000 0.856 172 N CB -0.725 37.747 38.487 -0.026 0.000 0.993 172 N HN 0.422 nan 8.380 nan 0.000 0.426 173 N N 0.824 119.488 118.700 -0.060 0.000 2.120 173 N HA -0.067 4.673 4.740 -0.001 0.000 0.188 173 N C 1.511 176.986 175.510 -0.058 0.000 1.024 173 N CA 1.464 54.483 53.050 -0.051 0.000 0.852 173 N CB -0.235 38.221 38.487 -0.052 0.000 1.003 173 N HN 0.217 nan 8.380 nan 0.000 0.424 174 A N -0.077 122.673 122.820 -0.117 0.000 1.933 174 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 174 A C 2.162 179.743 177.584 -0.005 0.000 1.175 174 A CA 2.048 54.008 52.037 -0.129 0.000 0.628 174 A CB -0.756 17.964 19.000 -0.466 0.000 0.814 174 A HN 0.355 nan 8.150 nan 0.000 0.444 175 V N -4.533 115.383 119.914 0.004 0.000 3.644 175 V HA 0.541 4.661 4.120 -0.001 0.000 0.267 175 V C 1.355 177.472 176.094 0.039 0.000 1.277 175 V CA 0.728 63.069 62.300 0.069 0.000 1.096 175 V CB -0.641 31.240 31.823 0.097 0.000 0.828 175 V HN 1.549 nan 8.190 nan 0.000 0.446 176 G N 1.498 110.307 108.800 0.015 0.000 2.137 176 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.237 176 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.237 176 G C 0.135 175.041 174.900 0.011 0.000 1.002 176 G CA 0.400 45.507 45.100 0.011 0.000 0.702 176 G HN 1.145 nan 8.290 nan 0.000 0.515 177 R N -1.630 118.876 120.500 0.010 0.000 2.712 177 R HA 0.546 4.886 4.340 -0.001 0.000 0.272 177 R C -0.912 175.392 176.300 0.007 0.000 1.032 177 R CA -1.068 55.038 56.100 0.010 0.000 0.874 177 R CB 0.764 31.074 30.300 0.017 0.000 1.256 177 R HN 0.071 nan 8.270 nan 0.000 0.468 178 E N 0.839 121.043 120.200 0.006 0.000 1.852 178 E HA 0.136 4.486 4.350 -0.001 0.000 0.276 178 E C 0.350 176.956 176.600 0.010 0.000 1.163 178 E CA 0.131 56.534 56.400 0.004 0.000 1.117 178 E CB 0.976 30.677 29.700 0.002 0.000 1.124 178 E HN 0.615 nan 8.360 nan 0.000 0.458 179 A N 2.510 125.339 122.820 0.015 0.000 1.975 179 A HA 0.045 4.365 4.320 -0.001 0.000 0.215 179 A C 0.973 178.570 177.584 0.022 0.000 1.170 179 A CA 0.439 52.492 52.037 0.027 0.000 0.656 179 A CB 0.637 19.662 19.000 0.042 0.000 0.821 179 A HN 0.292 nan 8.150 nan 0.000 0.449 180 V N 0.302 120.223 119.914 0.011 0.000 2.555 180 V HA 0.536 4.656 4.120 -0.001 0.000 0.302 180 V C -0.873 175.219 176.094 -0.003 0.000 1.038 180 V CA -0.621 61.682 62.300 0.005 0.000 0.887 180 V CB 1.694 33.517 31.823 -0.000 0.000 0.991 180 V HN 0.051 nan 8.190 nan 0.000 0.434 181 V N 2.499 122.409 119.914 -0.006 0.000 2.577 181 V HA 0.639 4.759 4.120 -0.001 0.000 0.303 181 V C 0.636 176.721 176.094 -0.014 0.000 1.042 181 V CA -0.546 61.748 62.300 -0.010 0.000 0.872 181 V CB 1.883 33.700 31.823 -0.010 0.000 0.998 181 V HN 1.005 nan 8.190 nan 0.000 0.423 182 G N 3.298 112.089 108.800 -0.015 0.000 2.365 182 G HA2 0.492 4.452 3.960 -0.001 0.000 0.249 182 G HA3 0.492 4.452 3.960 -0.001 0.000 0.249 182 G C -0.644 174.246 174.900 -0.018 0.000 1.288 182 G CA 0.004 45.094 45.100 -0.017 0.000 0.887 182 G HN 0.613 nan 8.290 nan 0.000 0.524 183 V N 2.595 122.496 119.914 -0.022 0.000 2.789 183 V HA 0.238 4.358 4.120 -0.001 0.000 0.311 183 V C -0.551 175.529 176.094 -0.023 0.000 1.073 183 V CA -1.199 61.087 62.300 -0.024 0.000 0.921 183 V CB 2.157 33.961 31.823 -0.032 0.000 1.009 183 V HN 0.674 nan 8.190 nan 0.000 0.426 184 D N 2.002 122.390 120.400 -0.020 0.000 2.506 184 D HA 0.171 4.810 4.640 -0.001 0.000 0.234 184 D C 1.036 177.326 176.300 -0.018 0.000 1.143 184 D CA 0.774 54.765 54.000 -0.016 0.000 0.871 184 D CB 1.449 42.241 40.800 -0.013 0.000 1.190 184 D HN 0.725 nan 8.370 nan 0.000 0.459 185 A N 3.731 126.545 122.820 -0.010 0.000 1.969 185 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 185 A C 1.353 178.937 177.584 -0.001 0.000 1.169 185 A CA 0.683 52.718 52.037 -0.004 0.000 0.635 185 A CB -0.080 18.923 19.000 0.005 0.000 0.810 185 A HN 0.527 nan 8.150 nan 0.000 0.445 186 R N -0.177 120.322 120.500 -0.002 0.000 2.421 186 R HA 0.329 4.669 4.340 -0.001 0.000 0.305 186 R C 0.923 177.220 176.300 -0.006 0.000 1.039 186 R CA 0.874 56.974 56.100 0.000 0.000 1.003 186 R CB -0.243 30.057 30.300 -0.000 0.000 0.959 186 R HN 0.770 nan 8.270 nan 0.000 0.427 187 G N 4.381 113.179 108.800 -0.003 0.000 2.136 187 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 187 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 187 G C 0.433 175.316 174.900 -0.028 0.000 0.989 187 G CA 0.173 45.266 45.100 -0.011 0.000 0.682 187 G HN 0.667 nan 8.290 nan 0.000 0.522 188 I N 0.488 121.038 120.570 -0.033 0.000 2.567 188 I HA 0.053 4.223 4.170 -0.001 0.000 0.257 188 I C 2.240 178.282 176.117 -0.124 0.000 1.184 188 I CA 2.149 63.402 61.300 -0.078 0.000 1.451 188 I CB -0.037 37.914 38.000 -0.082 0.000 1.089 188 I HN 0.332 nan 8.210 nan 0.000 0.441 189 E N 0.578 120.731 120.200 -0.077 0.000 2.085 189 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 189 E C 1.859 178.406 176.600 -0.089 0.000 0.994 189 E CA 1.636 57.984 56.400 -0.087 0.000 0.801 189 E CB -0.301 29.398 29.700 -0.002 0.000 0.743 189 E HN 0.506 nan 8.360 nan 0.000 0.453 190 D N -0.428 119.938 120.400 -0.057 0.000 2.183 190 D HA -0.082 4.558 4.640 -0.001 0.000 0.203 190 D C 1.936 178.204 176.300 -0.053 0.000 0.969 190 D CA 0.644 54.618 54.000 -0.042 0.000 0.842 190 D CB 0.026 40.810 40.800 -0.026 0.000 0.957 190 D HN 0.060 nan 8.370 nan 0.000 0.484 191 V N 1.455 121.325 119.914 -0.073 0.000 2.307 191 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 191 V C 2.578 178.613 176.094 -0.099 0.000 1.045 191 V CA 1.064 63.317 62.300 -0.078 0.000 1.024 191 V CB -0.374 31.397 31.823 -0.086 0.000 0.651 191 V HN 0.147 nan 8.190 nan 0.000 0.449 192 I N 0.774 121.243 120.570 -0.168 0.000 2.163 192 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 192 I C 2.708 178.806 176.117 -0.032 0.000 1.085 192 I CA 1.658 62.833 61.300 -0.208 0.000 1.347 192 I CB -0.665 37.054 38.000 -0.469 0.000 1.044 192 I HN 0.294 nan 8.210 nan 0.000 0.408 193 A N 0.602 123.399 122.820 -0.039 0.000 1.986 193 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 193 A C 2.400 180.058 177.584 0.123 0.000 1.171 193 A CA 2.053 54.132 52.037 0.069 0.000 0.640 193 A CB -0.732 18.276 19.000 0.013 0.000 0.811 193 A HN 0.480 nan 8.150 nan 0.000 0.451 194 A N -1.218 121.624 122.820 0.036 0.000 2.178 194 A HA 0.606 4.926 4.320 -0.001 0.000 0.211 194 A C 1.341 178.904 177.584 -0.036 0.000 1.157 194 A CA 0.870 52.905 52.037 -0.004 0.000 0.780 194 A CB -0.567 18.423 19.000 -0.017 0.000 0.828 194 A HN 0.907 nan 8.150 nan 0.000 0.476 195 A N -0.377 122.425 122.820 -0.029 0.000 2.242 195 A HA 0.482 4.802 4.320 -0.001 0.000 0.304 195 A C 0.438 177.890 177.584 -0.221 0.000 1.100 195 A CA -0.065 51.919 52.037 -0.089 0.000 0.860 195 A CB 0.417 19.363 19.000 -0.090 0.000 1.168 195 A HN 0.211 nan 8.150 nan 0.000 0.503 196 D N -0.392 119.885 120.400 -0.206 0.000 2.249 196 D HA 0.220 4.860 4.640 -0.001 0.000 0.205 196 D C 0.779 176.795 176.300 -0.473 0.000 0.962 196 D CA 1.641 55.489 54.000 -0.253 0.000 0.860 196 D CB 0.324 41.113 40.800 -0.018 0.000 0.955 196 D HN 0.687 nan 8.370 nan 0.000 0.505 197 G N -0.308 108.116 108.800 -0.627 0.000 2.646 197 G HA2 0.464 4.424 3.960 -0.001 0.000 0.291 197 G HA3 0.464 4.424 3.960 -0.001 0.000 0.291 197 G C -1.966 172.425 174.900 -0.848 0.000 1.445 197 G CA -0.428 43.863 45.100 -1.347 0.000 0.814 197 G HN 0.024 nan 8.290 nan 0.000 0.495 198 V N -0.040 119.417 119.914 -0.761 0.000 2.888 198 V HA 0.785 4.905 4.120 -0.001 0.000 0.309 198 V C -1.286 174.708 176.094 -0.167 0.000 1.114 198 V CA -0.596 61.480 62.300 -0.375 0.000 0.940 198 V CB 2.121 33.766 31.823 -0.296 0.000 1.021 198 V HN 0.817 nan 8.190 nan 0.000 0.426 199 V N 5.240 125.143 119.914 -0.019 0.000 2.487 199 V HA 0.470 4.589 4.120 -0.001 0.000 0.298 199 V C -0.187 175.986 176.094 0.130 0.000 1.028 199 V CA -0.752 61.631 62.300 0.139 0.000 0.860 199 V CB 1.793 33.734 31.823 0.196 0.000 0.991 199 V HN 0.964 nan 8.190 nan 0.000 0.427 200 N N 3.623 122.425 118.700 0.171 0.000 2.430 200 N HA 0.495 5.235 4.740 -0.001 0.000 0.265 200 N C 0.199 175.763 175.510 0.090 0.000 1.100 200 N CA 0.198 53.333 53.050 0.141 0.000 0.961 200 N CB 1.578 40.134 38.487 0.115 0.000 1.075 200 N HN 0.830 nan 8.380 nan 0.000 0.478 201 A N 2.523 125.374 122.820 0.051 0.000 2.676 201 A HA 0.229 4.549 4.320 -0.001 0.000 0.297 201 A C 0.393 177.975 177.584 -0.004 0.000 1.132 201 A CA -0.331 51.717 52.037 0.018 0.000 0.972 201 A CB -0.617 18.376 19.000 -0.012 0.000 1.197 201 A HN 0.691 nan 8.150 nan 0.000 0.524 202 T N -4.010 110.540 114.554 -0.008 0.000 2.948 202 T HA 0.566 4.915 4.350 -0.001 0.000 0.285 202 T C -2.174 172.475 174.700 -0.085 0.000 1.019 202 T CA -1.740 60.330 62.100 -0.051 0.000 1.013 202 T CB 1.410 70.254 68.868 -0.041 0.000 1.117 202 T HN -0.072 nan 8.240 nan 0.000 0.533 203 P HA 0.103 nan 4.420 nan 0.000 0.230 203 P C 0.388 177.599 177.300 -0.148 0.000 1.158 203 P CA 0.314 63.274 63.100 -0.234 0.000 0.769 203 P CB -0.042 31.332 31.700 -0.543 0.000 0.807 204 M N -0.148 119.391 119.600 -0.101 0.000 2.251 204 M HA 0.202 4.681 4.480 -0.001 0.000 0.343 204 M C 1.680 177.966 176.300 -0.022 0.000 1.245 204 M CA 1.213 56.493 55.300 -0.032 0.000 1.061 204 M CB -1.071 31.500 32.600 -0.048 0.000 1.723 204 M HN 0.362 nan 8.290 nan 0.000 0.449 205 G N 2.587 111.388 108.800 0.002 0.000 2.259 205 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 205 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 205 G C 0.256 175.160 174.900 0.006 0.000 1.001 205 G CA -0.257 44.838 45.100 -0.008 0.000 0.627 205 G HN 0.552 nan 8.290 nan 0.000 0.501 206 M N 1.109 120.726 119.600 0.029 0.000 2.226 206 M HA 0.270 4.750 4.480 -0.001 0.000 0.324 206 M C -0.928 175.385 176.300 0.023 0.000 1.112 206 M CA -1.183 54.132 55.300 0.025 0.000 1.176 206 M CB 0.653 33.295 32.600 0.069 0.000 1.430 206 M HN -0.108 nan 8.290 nan 0.000 0.462 207 P HA -0.149 nan 4.420 nan 0.000 0.216 207 P C 0.484 177.751 177.300 -0.054 0.000 1.150 207 P CA 1.513 64.597 63.100 -0.026 0.000 0.843 207 P CB 0.014 31.697 31.700 -0.029 0.000 0.787 208 A N -2.086 120.688 122.820 -0.078 0.000 2.251 208 A HA -0.011 4.309 4.320 -0.001 0.000 0.209 208 A C 0.576 177.893 177.584 -0.445 0.000 1.187 208 A CA 0.530 52.436 52.037 -0.218 0.000 0.823 208 A CB -0.693 18.172 19.000 -0.225 0.000 0.846 208 A HN 0.234 nan 8.150 nan 0.000 0.486 209 H N 0.316 119.363 119.070 -0.037 0.000 2.511 209 H HA 0.204 4.760 4.556 -0.001 0.000 0.228 209 H C -2.946 172.358 175.328 -0.040 0.000 1.424 209 H CA -1.580 54.446 56.048 -0.037 0.000 1.321 209 H CB 0.412 30.151 29.762 -0.039 0.000 1.720 209 H HN 0.326 nan 8.280 nan 0.000 0.512 210 P HA 0.268 nan 4.420 nan 0.000 0.271 210 P C 0.825 178.122 177.300 -0.005 0.000 1.218 210 P CA 0.769 63.869 63.100 -0.000 0.000 0.780 210 P CB 1.936 33.623 31.700 -0.021 0.000 0.901 211 G N 1.495 110.281 108.800 -0.024 0.000 2.342 211 G HA2 0.139 4.099 3.960 -0.001 0.000 0.220 211 G HA3 0.139 4.099 3.960 -0.001 0.000 0.220 211 G C -0.844 174.007 174.900 -0.081 0.000 1.243 211 G CA -0.077 44.995 45.100 -0.048 0.000 1.083 211 G HN 0.823 nan 8.290 nan 0.000 0.500 212 T N -2.963 111.517 114.554 -0.123 0.000 2.906 212 T HA 0.822 5.171 4.350 -0.001 0.000 0.295 212 T C 1.065 175.645 174.700 -0.200 0.000 1.075 212 T CA 0.461 62.429 62.100 -0.220 0.000 1.005 212 T CB 1.765 70.416 68.868 -0.361 0.000 1.136 212 T HN 2.192 nan 8.240 nan 0.000 0.498 213 A N 0.720 123.400 122.820 -0.233 0.000 2.169 213 A HA 0.531 4.850 4.320 -0.001 0.000 0.212 213 A C 0.368 177.983 177.584 0.053 0.000 1.153 213 A CA 0.165 52.171 52.037 -0.052 0.000 0.756 213 A CB -0.793 18.248 19.000 0.068 0.000 0.813 213 A HN 0.948 nan 8.150 nan 0.000 0.471 214 F N -3.577 116.356 119.950 -0.028 0.000 2.686 214 F HA 0.566 5.093 4.527 -0.001 0.000 0.311 214 F C -1.047 174.732 175.800 -0.035 0.000 1.128 214 F CA -2.050 55.930 58.000 -0.034 0.000 0.946 214 F CB 0.518 39.491 39.000 -0.044 0.000 1.336 214 F HN -0.176 nan 8.300 nan 0.000 0.457 215 D N 1.870 122.373 120.400 0.172 0.000 2.346 215 D HA 0.107 4.746 4.640 -0.001 0.000 0.260 215 D C 1.415 177.785 176.300 0.116 0.000 1.252 215 D CA 0.222 54.264 54.000 0.070 0.000 0.895 215 D CB 1.699 42.539 40.800 0.067 0.000 1.097 215 D HN 0.693 nan 8.370 nan 0.000 0.489 216 V N 2.318 122.221 119.914 -0.020 0.000 3.026 216 V HA -0.189 3.930 4.120 -0.001 0.000 0.265 216 V C 1.975 178.091 176.094 0.037 0.000 1.121 216 V CA 1.680 63.986 62.300 0.011 0.000 1.142 216 V CB -1.053 30.727 31.823 -0.072 0.000 0.730 216 V HN 0.546 nan 8.190 nan 0.000 0.503 217 S N 1.168 116.884 115.700 0.027 0.000 2.465 217 S HA -0.252 4.218 4.470 -0.001 0.000 0.241 217 S C 1.918 176.526 174.600 0.013 0.000 1.000 217 S CA 1.311 59.522 58.200 0.017 0.000 0.964 217 S CB -1.656 61.552 63.200 0.014 0.000 0.763 217 S HN 1.083 nan 8.310 nan 0.000 0.512 218 C N 0.620 119.935 119.300 0.025 0.000 2.500 218 C HA 0.433 4.893 4.460 -0.001 0.000 0.273 218 C C 1.108 176.021 174.990 -0.129 0.000 1.428 218 C CA -1.171 57.830 59.018 -0.029 0.000 1.766 218 C CB -1.779 25.939 27.740 -0.036 0.000 1.817 218 C HN 0.537 nan 8.230 nan 0.000 0.543 219 L N 2.645 123.787 121.223 -0.136 0.000 2.452 219 L HA 0.400 4.740 4.340 -0.001 0.000 0.267 219 L C 0.904 177.719 176.870 -0.090 0.000 1.188 219 L CA 0.685 55.355 54.840 -0.283 0.000 0.821 219 L CB 0.744 42.725 42.059 -0.130 0.000 1.102 219 L HN 0.498 nan 8.230 nan 0.000 0.470 220 T N -2.448 112.136 114.554 0.050 0.000 2.916 220 T HA 0.293 4.643 4.350 -0.001 0.000 0.292 220 T C 0.670 175.489 174.700 0.198 0.000 1.064 220 T CA -0.923 61.289 62.100 0.187 0.000 1.011 220 T CB 1.764 70.779 68.868 0.247 0.000 1.152 220 T HN 0.722 nan 8.240 nan 0.000 0.510 221 K N 0.553 121.027 120.400 0.122 0.000 2.160 221 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 221 K C 0.749 177.418 176.600 0.114 0.000 1.047 221 K CA 1.836 58.184 56.287 0.102 0.000 0.930 221 K CB -0.383 32.159 32.500 0.069 0.000 0.720 221 K HN 0.497 nan 8.250 nan 0.000 0.450 222 D N 0.401 120.865 120.400 0.106 0.000 2.323 222 D HA -0.004 4.636 4.640 -0.001 0.000 0.209 222 D C 0.064 176.389 176.300 0.041 0.000 0.973 222 D CA 0.528 54.560 54.000 0.054 0.000 0.874 222 D CB -0.184 40.612 40.800 -0.007 0.000 0.930 222 D HN 0.339 nan 8.370 nan 0.000 0.521 223 H N 0.143 119.230 119.070 0.029 0.000 2.771 223 H HA 0.074 4.630 4.556 -0.001 0.000 0.364 223 H C 0.555 175.941 175.328 0.098 0.000 1.133 223 H CA -0.072 55.967 56.048 -0.016 0.000 1.423 223 H CB 0.503 30.224 29.762 -0.068 0.000 1.425 223 H HN 0.096 nan 8.280 nan 0.000 0.606 224 W N 1.613 122.999 121.300 0.144 0.000 2.516 224 W HA 0.618 5.278 4.660 -0.000 0.000 0.343 224 W C -1.723 174.880 176.519 0.141 0.000 1.094 224 W CA -1.088 56.325 57.345 0.114 0.000 1.250 224 W CB 0.264 29.764 29.460 0.067 0.000 1.308 224 W HN 0.205 nan 8.180 nan 0.000 0.588 225 V N 2.014 122.188 119.914 0.433 0.000 2.686 225 V HA 0.688 4.807 4.120 -0.001 0.000 0.306 225 V C 0.218 176.550 176.094 0.396 0.000 1.065 225 V CA -0.562 61.901 62.300 0.272 0.000 0.894 225 V CB 1.248 33.176 31.823 0.176 0.000 1.004 225 V HN 0.863 nan 8.190 nan 0.000 0.424 226 G N 1.556 110.597 108.800 0.402 0.000 2.473 226 G HA2 0.714 4.673 3.960 -0.001 0.000 0.321 226 G HA3 0.714 4.673 3.960 -0.001 0.000 0.321 226 G C -1.851 173.212 174.900 0.272 0.000 1.200 226 G CA -0.277 45.050 45.100 0.379 0.000 0.963 226 G HN 0.559 nan 8.290 nan 0.000 0.483 227 D N -0.144 120.400 120.400 0.239 0.000 2.964 227 D HA 0.229 4.869 4.640 -0.001 0.000 0.234 227 D C 1.225 177.649 176.300 0.208 0.000 1.223 227 D CA -0.483 53.628 54.000 0.185 0.000 0.889 227 D CB 2.379 43.258 40.800 0.131 0.000 1.609 227 D HN 0.333 nan 8.370 nan 0.000 0.523 228 V N 1.129 121.152 119.914 0.183 0.000 2.871 228 V HA 0.151 4.270 4.120 -0.001 0.000 0.256 228 V C 0.796 176.995 176.094 0.175 0.000 1.082 228 V CA 0.435 62.851 62.300 0.193 0.000 1.105 228 V CB -0.272 31.635 31.823 0.140 0.000 0.713 228 V HN 0.317 nan 8.190 nan 0.000 0.473 229 V N 2.334 122.312 119.914 0.107 0.000 2.585 229 V HA 0.086 4.206 4.120 -0.001 0.000 0.296 229 V C 0.912 177.080 176.094 0.124 0.000 1.035 229 V CA 0.708 63.032 62.300 0.040 0.000 1.084 229 V CB 0.132 31.956 31.823 0.002 0.000 0.953 229 V HN 0.766 nan 8.190 nan 0.000 0.483 230 Y N 2.445 122.811 120.300 0.110 0.000 2.500 230 Y HA 0.610 5.160 4.550 -0.000 0.000 0.246 230 Y C 0.218 176.193 175.900 0.124 0.000 1.146 230 Y CA -0.898 57.286 58.100 0.141 0.000 1.230 230 Y CB 0.138 38.733 38.460 0.225 0.000 1.214 230 Y HN 0.425 nan 8.280 nan 0.000 0.526 231 M N 4.307 123.850 119.600 -0.094 0.000 2.053 231 M HA 0.452 4.931 4.480 -0.001 0.000 0.297 231 M C -2.948 173.328 176.300 -0.041 0.000 0.921 231 M CA -1.916 53.363 55.300 -0.036 0.000 0.918 231 M CB 2.044 34.576 32.600 -0.113 0.000 1.499 231 M HN -0.165 nan 8.290 nan 0.000 0.422 232 P HA 0.275 nan 4.420 nan 0.000 0.274 232 P C 0.424 177.770 177.300 0.077 0.000 1.237 232 P CA -0.336 62.788 63.100 0.040 0.000 0.793 232 P CB 1.542 33.257 31.700 0.025 0.000 0.977 233 I N -0.280 120.353 120.570 0.105 0.000 2.226 233 I HA -0.148 4.022 4.170 -0.001 0.000 0.245 233 I C 1.514 177.683 176.117 0.087 0.000 1.100 233 I CA 1.470 62.845 61.300 0.125 0.000 1.374 233 I CB -0.227 37.847 38.000 0.122 0.000 1.057 233 I HN 0.457 nan 8.210 nan 0.000 0.413 234 E N 2.054 122.290 120.200 0.061 0.000 2.026 234 E HA 0.095 4.445 4.350 -0.001 0.000 0.253 234 E C 0.060 176.679 176.600 0.032 0.000 1.056 234 E CA -0.344 56.084 56.400 0.046 0.000 0.927 234 E CB 0.329 30.051 29.700 0.037 0.000 1.172 234 E HN 0.254 nan 8.360 nan 0.000 0.445 235 T N -0.201 114.373 114.554 0.033 0.000 2.802 235 T HA -0.030 4.320 4.350 -0.001 0.000 0.305 235 T C 1.192 175.889 174.700 -0.005 0.000 1.053 235 T CA -0.338 61.769 62.100 0.012 0.000 1.058 235 T CB 1.387 70.261 68.868 0.010 0.000 0.988 235 T HN 0.553 nan 8.240 nan 0.000 0.539 236 E N -0.195 119.991 120.200 -0.024 0.000 2.097 236 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 236 E C 1.886 178.451 176.600 -0.057 0.000 1.000 236 E CA 1.165 57.541 56.400 -0.040 0.000 0.804 236 E CB -0.193 29.476 29.700 -0.053 0.000 0.740 236 E HN 0.629 nan 8.360 nan 0.000 0.454 237 L N 0.879 122.055 121.223 -0.080 0.000 1.989 237 L HA -0.180 4.160 4.340 -0.001 0.000 0.211 237 L C 2.191 179.048 176.870 -0.022 0.000 1.071 237 L CA 1.712 56.492 54.840 -0.098 0.000 0.749 237 L CB -0.478 41.507 42.059 -0.124 0.000 0.890 237 L HN 0.238 nan 8.230 nan 0.000 0.431 238 L N -0.873 120.357 121.223 0.011 0.000 2.141 238 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 238 L C 2.589 179.478 176.870 0.032 0.000 1.094 238 L CA 1.168 56.034 54.840 0.043 0.000 0.763 238 L CB -0.600 41.494 42.059 0.059 0.000 0.908 238 L HN 0.295 nan 8.230 nan 0.000 0.437 239 K N 0.321 120.731 120.400 0.016 0.000 2.057 239 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 239 K C 2.267 178.872 176.600 0.010 0.000 1.049 239 K CA 1.433 57.728 56.287 0.013 0.000 0.931 239 K CB -0.245 32.257 32.500 0.004 0.000 0.714 239 K HN 0.270 nan 8.250 nan 0.000 0.440 240 A N 1.506 124.324 122.820 -0.003 0.000 1.902 240 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 240 A C 2.362 179.956 177.584 0.016 0.000 1.181 240 A CA 1.880 53.915 52.037 -0.003 0.000 0.623 240 A CB -0.643 18.341 19.000 -0.026 0.000 0.818 240 A HN 0.347 nan 8.150 nan 0.000 0.443 241 A N -0.156 122.682 122.820 0.030 0.000 1.898 241 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 241 A C 2.224 179.843 177.584 0.059 0.000 1.181 241 A CA 1.500 53.570 52.037 0.055 0.000 0.620 241 A CB -0.451 18.598 19.000 0.081 0.000 0.819 241 A HN 0.543 nan 8.150 nan 0.000 0.442 242 R N -0.403 120.128 120.500 0.051 0.000 2.096 242 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 242 R C 2.371 178.694 176.300 0.037 0.000 1.127 242 R CA 1.117 57.245 56.100 0.046 0.000 0.968 242 R CB -0.474 29.850 30.300 0.040 0.000 0.861 242 R HN 0.508 nan 8.270 nan 0.000 0.440 243 A N 0.898 123.736 122.820 0.030 0.000 1.978 243 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 243 A C 1.992 179.593 177.584 0.028 0.000 1.170 243 A CA 1.190 53.241 52.037 0.024 0.000 0.636 243 A CB -0.327 18.683 19.000 0.016 0.000 0.810 243 A HN 0.211 nan 8.150 nan 0.000 0.448 244 L N -1.962 119.283 121.223 0.036 0.000 2.509 244 L HA 0.220 4.560 4.340 -0.001 0.000 0.222 244 L C 1.671 178.571 176.870 0.049 0.000 1.123 244 L CA 0.610 55.475 54.840 0.042 0.000 0.856 244 L CB 0.035 42.123 42.059 0.050 0.000 0.985 244 L HN 0.572 nan 8.230 nan 0.000 0.456 245 G N -0.946 107.885 108.800 0.051 0.000 2.144 245 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 245 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 245 G C 0.248 175.190 174.900 0.071 0.000 0.988 245 G CA -0.195 44.937 45.100 0.053 0.000 0.659 245 G HN 0.255 nan 8.290 nan 0.000 0.522 246 C N 1.941 121.294 119.300 0.089 0.000 2.676 246 C HA 0.480 4.939 4.460 -0.001 0.000 0.416 246 C C 0.987 176.053 174.990 0.126 0.000 1.299 246 C CA -0.844 58.249 59.018 0.126 0.000 2.048 246 C CB 0.620 28.449 27.740 0.147 0.000 2.713 246 C HN 0.480 nan 8.230 nan 0.000 0.624 247 E N 1.743 122.034 120.200 0.152 0.000 2.392 247 E HA 0.273 4.623 4.350 -0.001 0.000 0.264 247 E C 0.327 177.038 176.600 0.186 0.000 1.024 247 E CA 0.509 56.990 56.400 0.135 0.000 0.903 247 E CB 0.689 30.457 29.700 0.113 0.000 0.963 247 E HN 0.869 nan 8.360 nan 0.000 0.432 248 T N -0.701 113.931 114.554 0.131 0.000 2.906 248 T HA 0.607 4.956 4.350 -0.001 0.000 0.295 248 T C -0.612 174.146 174.700 0.095 0.000 1.061 248 T CA -0.983 61.207 62.100 0.149 0.000 1.000 248 T CB 1.227 70.165 68.868 0.116 0.000 1.103 248 T HN 0.211 nan 8.240 nan 0.000 0.486 249 L N 2.922 124.220 121.223 0.125 0.000 2.345 249 L HA 0.532 4.872 4.340 -0.001 0.000 0.274 249 L C -0.686 176.235 176.870 0.084 0.000 0.999 249 L CA -0.314 54.554 54.840 0.048 0.000 0.849 249 L CB 0.945 43.010 42.059 0.010 0.000 1.220 249 L HN 0.954 nan 8.230 nan 0.000 0.422 250 D N 2.373 122.805 120.400 0.053 0.000 2.354 250 D HA 0.352 4.992 4.640 -0.001 0.000 0.247 250 D C 1.162 177.512 176.300 0.084 0.000 1.138 250 D CA -0.086 53.963 54.000 0.081 0.000 0.958 250 D CB 1.279 42.122 40.800 0.072 0.000 1.144 250 D HN 0.467 nan 8.370 nan 0.000 0.458 251 G N -1.121 107.764 108.800 0.143 0.000 2.650 251 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.214 251 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.214 251 G C 1.352 176.317 174.900 0.109 0.000 1.136 251 G CA 0.906 46.119 45.100 0.189 0.000 0.789 251 G HN 0.700 nan 8.290 nan 0.000 0.536 252 T N -1.285 113.284 114.554 0.025 0.000 2.995 252 T HA -0.000 4.349 4.350 -0.001 0.000 0.269 252 T C 2.254 176.739 174.700 -0.359 0.000 1.091 252 T CA 0.612 62.560 62.100 -0.253 0.000 1.128 252 T CB -0.170 68.601 68.868 -0.161 0.000 0.891 252 T HN 0.323 nan 8.240 nan 0.000 0.492 253 R N 1.155 121.554 120.500 -0.168 0.000 2.066 253 R HA 0.046 4.386 4.340 -0.001 0.000 0.232 253 R C 2.860 179.106 176.300 -0.091 0.000 1.131 253 R CA 1.916 57.942 56.100 -0.123 0.000 0.955 253 R CB -0.541 29.700 30.300 -0.099 0.000 0.851 253 R HN 0.621 nan 8.270 nan 0.000 0.432 254 M N -0.534 119.024 119.600 -0.069 0.000 2.229 254 M HA 0.088 4.568 4.480 -0.001 0.000 0.264 254 M C 2.277 178.550 176.300 -0.044 0.000 1.063 254 M CA 1.901 57.212 55.300 0.018 0.000 1.114 254 M CB -0.339 32.386 32.600 0.209 0.000 1.387 254 M HN 0.052 nan 8.290 nan 0.000 0.420 255 A N 1.550 124.257 122.820 -0.189 0.000 1.902 255 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 255 A C 2.144 179.469 177.584 -0.433 0.000 1.181 255 A CA 1.640 53.476 52.037 -0.336 0.000 0.623 255 A CB -0.858 17.743 19.000 -0.665 0.000 0.818 255 A HN 0.580 nan 8.150 nan 0.000 0.443 256 I N -1.538 118.659 120.570 -0.621 0.000 2.193 256 I HA -0.185 3.984 4.170 -0.001 0.000 0.240 256 I C 2.421 178.297 176.117 -0.401 0.000 1.084 256 I CA 1.123 62.076 61.300 -0.579 0.000 1.365 256 I CB -0.461 37.130 38.000 -0.682 0.000 1.064 256 I HN 0.374 nan 8.210 nan 0.000 0.410 257 H N 0.789 119.735 119.070 -0.208 0.000 2.457 257 H HA -0.164 4.391 4.556 -0.000 0.000 0.294 257 H C 2.249 177.527 175.328 -0.083 0.000 1.064 257 H CA 1.722 57.687 56.048 -0.139 0.000 1.330 257 H CB -0.101 29.577 29.762 -0.140 0.000 1.395 257 H HN 0.495 nan 8.280 nan 0.000 0.541 258 Q N 0.822 120.642 119.800 0.034 0.000 2.124 258 Q HA -0.041 4.299 4.340 -0.001 0.000 0.202 258 Q C 2.243 178.276 176.000 0.056 0.000 0.977 258 Q CA 1.678 57.514 55.803 0.055 0.000 0.850 258 Q CB -0.437 28.347 28.738 0.078 0.000 0.901 258 Q HN 0.263 nan 8.270 nan 0.000 0.429 259 A N 0.605 123.438 122.820 0.022 0.000 1.898 259 A HA 0.034 4.353 4.320 -0.001 0.000 0.214 259 A C 2.333 179.882 177.584 -0.058 0.000 1.183 259 A CA 1.032 53.099 52.037 0.049 0.000 0.622 259 A CB -0.716 18.257 19.000 -0.044 0.000 0.824 259 A HN 0.223 nan 8.150 nan 0.000 0.444 260 V N 0.972 120.820 119.914 -0.110 0.000 2.252 260 V HA -0.299 3.821 4.120 -0.001 0.000 0.249 260 V C 2.205 178.315 176.094 0.027 0.000 1.056 260 V CA 2.541 64.794 62.300 -0.079 0.000 1.022 260 V CB -0.818 30.954 31.823 -0.085 0.000 0.641 260 V HN 0.503 nan 8.190 nan 0.000 0.445 261 D N 0.026 120.439 120.400 0.023 0.000 2.144 261 D HA -0.078 4.562 4.640 -0.001 0.000 0.200 261 D C 2.182 178.435 176.300 -0.079 0.000 0.978 261 D CA 1.546 55.542 54.000 -0.006 0.000 0.833 261 D CB -0.392 40.404 40.800 -0.006 0.000 0.961 261 D HN 0.443 nan 8.370 nan 0.000 0.470 262 A N 0.265 123.032 122.820 -0.089 0.000 1.898 262 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 262 A C 2.107 179.473 177.584 -0.363 0.000 1.181 262 A CA 0.899 52.722 52.037 -0.357 0.000 0.620 262 A CB -1.023 17.836 19.000 -0.235 0.000 0.819 262 A HN 0.247 nan 8.150 nan 0.000 0.442 263 F N 0.554 120.500 119.950 -0.007 0.000 2.126 263 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 263 F C 2.383 178.228 175.800 0.075 0.000 1.096 263 F CA 2.068 60.183 58.000 0.192 0.000 1.255 263 F CB -0.190 38.827 39.000 0.029 0.000 0.997 263 F HN 0.207 nan 8.300 nan 0.000 0.479 264 R N 0.384 120.974 120.500 0.150 0.000 2.083 264 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 264 R C 2.297 178.555 176.300 -0.070 0.000 1.137 264 R CA 2.056 58.184 56.100 0.047 0.000 0.951 264 R CB -0.612 29.713 30.300 0.043 0.000 0.851 264 R HN 0.406 nan 8.270 nan 0.000 0.434 265 L N -0.085 121.040 121.223 -0.163 0.000 2.046 265 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 265 L C 2.347 179.180 176.870 -0.061 0.000 1.077 265 L CA 1.209 55.920 54.840 -0.215 0.000 0.747 265 L CB -0.445 41.363 42.059 -0.419 0.000 0.896 265 L HN 0.168 nan 8.230 nan 0.000 0.432 266 F N -0.148 119.760 119.950 -0.070 0.000 2.186 266 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 266 F C 2.711 178.422 175.800 -0.147 0.000 1.090 266 F CA 1.633 59.582 58.000 -0.085 0.000 1.307 266 F CB -1.155 37.793 39.000 -0.085 0.000 1.019 266 F HN 0.233 nan 8.300 nan 0.000 0.489 267 T N -5.127 109.395 114.554 -0.053 0.000 2.955 267 T HA 0.417 4.766 4.350 -0.001 0.000 0.251 267 T C 1.779 176.428 174.700 -0.086 0.000 1.002 267 T CA 0.605 62.610 62.100 -0.158 0.000 0.970 267 T CB 0.316 68.900 68.868 -0.472 0.000 1.091 267 T HN 0.374 nan 8.240 nan 0.000 0.495 268 G N 1.691 110.458 108.800 -0.056 0.000 2.189 268 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.267 268 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.267 268 G C -0.041 174.863 174.900 0.006 0.000 0.975 268 G CA 0.523 45.612 45.100 -0.018 0.000 0.644 268 G HN 0.668 nan 8.290 nan 0.000 0.537 269 L N -0.100 121.132 121.223 0.014 0.000 2.399 269 L HA 0.637 4.977 4.340 -0.001 0.000 0.265 269 L C 0.579 177.540 176.870 0.152 0.000 1.089 269 L CA -0.946 53.954 54.840 0.100 0.000 0.802 269 L CB 1.158 43.331 42.059 0.190 0.000 1.180 269 L HN 0.111 nan 8.230 nan 0.000 0.454 270 E N 3.828 124.106 120.200 0.129 0.000 2.089 270 E HA 0.258 4.607 4.350 -0.001 0.000 0.284 270 E C -2.371 174.298 176.600 0.116 0.000 1.023 270 E CA -2.043 54.421 56.400 0.105 0.000 0.819 270 E CB 0.690 30.423 29.700 0.055 0.000 1.076 270 E HN 0.110 nan 8.360 nan 0.000 0.396 271 P HA 0.082 nan 4.420 nan 0.000 0.272 271 P C -0.591 176.670 177.300 -0.066 0.000 1.223 271 P CA -0.219 62.869 63.100 -0.019 0.000 0.784 271 P CB 0.638 32.293 31.700 -0.075 0.000 0.923 272 D N 2.073 122.399 120.400 -0.123 0.000 2.365 272 D HA 0.043 4.683 4.640 -0.001 0.000 0.237 272 D C 1.245 177.463 176.300 -0.136 0.000 1.190 272 D CA -0.306 53.632 54.000 -0.103 0.000 0.867 272 D CB 0.914 41.658 40.800 -0.092 0.000 1.050 272 D HN -0.085 nan 8.370 nan 0.000 0.491 273 V N 3.799 123.647 119.914 -0.109 0.000 2.332 273 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 273 V C 2.591 178.593 176.094 -0.154 0.000 1.055 273 V CA 2.284 64.495 62.300 -0.149 0.000 1.038 273 V CB -0.700 31.072 31.823 -0.086 0.000 0.651 273 V HN 0.695 nan 8.190 nan 0.000 0.450 274 S N 0.402 116.040 115.700 -0.105 0.000 2.382 274 S HA -0.223 4.247 4.470 -0.001 0.000 0.228 274 S C 2.064 176.607 174.600 -0.096 0.000 1.027 274 S CA 1.328 59.474 58.200 -0.090 0.000 0.991 274 S CB -0.477 62.686 63.200 -0.062 0.000 0.823 274 S HN 0.587 nan 8.310 nan 0.000 0.469 275 R N 0.473 120.909 120.500 -0.106 0.000 2.075 275 R HA 0.150 4.490 4.340 -0.001 0.000 0.232 275 R C 2.563 178.787 176.300 -0.126 0.000 1.126 275 R CA 1.641 57.678 56.100 -0.106 0.000 0.963 275 R CB -0.438 29.793 30.300 -0.115 0.000 0.858 275 R HN 0.484 nan 8.270 nan 0.000 0.435 276 M N -0.229 119.266 119.600 -0.176 0.000 2.175 276 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 276 M C 2.431 178.649 176.300 -0.137 0.000 1.063 276 M CA 1.415 56.599 55.300 -0.194 0.000 1.119 276 M CB -0.280 32.151 32.600 -0.281 0.000 1.377 276 M HN 0.076 nan 8.290 nan 0.000 0.415 277 R N 1.030 121.436 120.500 -0.156 0.000 2.083 277 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 277 R C 1.803 178.092 176.300 -0.018 0.000 1.137 277 R CA 1.848 57.879 56.100 -0.115 0.000 0.951 277 R CB -0.142 30.073 30.300 -0.142 0.000 0.851 277 R HN 0.403 nan 8.270 nan 0.000 0.434 278 E N -0.585 119.592 120.200 -0.037 0.000 2.077 278 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 278 E C 1.918 178.514 176.600 -0.007 0.000 0.989 278 E CA 1.854 58.244 56.400 -0.017 0.000 0.800 278 E CB -0.048 29.633 29.700 -0.031 0.000 0.746 278 E HN 0.437 nan 8.360 nan 0.000 0.452 279 T N 1.067 115.609 114.554 -0.020 0.000 2.684 279 T HA -0.202 4.148 4.350 -0.001 0.000 0.267 279 T C 1.513 176.213 174.700 -0.000 0.000 1.036 279 T CA 1.262 63.349 62.100 -0.022 0.000 1.148 279 T CB -0.478 68.363 68.868 -0.046 0.000 0.863 279 T HN 0.171 nan 8.240 nan 0.000 0.436 280 F N 1.493 121.375 119.950 -0.113 0.000 2.095 280 F HA -0.080 4.447 4.527 -0.001 0.000 0.298 280 F C 1.969 177.723 175.800 -0.077 0.000 1.104 280 F CA 1.326 59.257 58.000 -0.116 0.000 1.232 280 F CB -0.349 38.553 39.000 -0.163 0.000 0.987 280 F HN 0.049 nan 8.300 nan 0.000 0.475 281 L N -0.212 121.087 121.223 0.126 0.000 2.291 281 L HA -0.151 4.189 4.340 -0.001 0.000 0.214 281 L C 2.494 179.351 176.870 -0.022 0.000 1.120 281 L CA 1.164 56.043 54.840 0.065 0.000 0.799 281 L CB -0.786 41.325 42.059 0.087 0.000 0.925 281 L HN 0.301 nan 8.230 nan 0.000 0.446 282 S N -0.727 114.951 115.700 -0.037 0.000 2.555 282 S HA 0.071 4.541 4.470 -0.001 0.000 0.230 282 S C 0.747 175.306 174.600 -0.068 0.000 0.978 282 S CA 0.053 58.227 58.200 -0.043 0.000 0.934 282 S CB -0.273 62.906 63.200 -0.035 0.000 0.766 282 S HN 0.224 nan 8.310 nan 0.000 0.533 283 L N 0.000 121.150 121.223 -0.121 0.000 2.949 283 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 283 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 283 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502