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 3no5_1_F DATA FIRST_RESID 2 DATA SEQUENCE NKPCIISVAI TGSLPRKKDN PAVPITVSEQ VESTQAAFEA GATLVHLHVR DATA SEQUENCE NDDETPTSNP DRFALVLEGI RKHAPGXITQ VSTGGRSGAG NERGAXLSLR DATA SEQUENCE PDXASLATGS VNFPTRVYDN PPELVDWLAA EXKTYGIKPE VEAFDLSXIF DATA SEQUENCE QAAAXQAAGA IVGPLHIQFV XGIKNAXPVD REVLEFYVQT LKRLSPDATW DATA SEQUENCE TGAGIGRHQL TXARWSLELG GHCRTGLEDN VRLDKNTLAP SNAALVRQVA DATA SEQUENCE ELCEEYGRPV ATAAQAREIX SLG 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 0.000 175.518 175.510 0.013 0.000 1.280 2 N CA 0.000 53.061 53.050 0.018 0.000 0.885 2 N CB 0.000 38.497 38.487 0.017 0.000 1.341 3 K N 2.081 122.485 120.400 0.007 0.000 2.368 3 K HA 0.354 4.674 4.320 0.000 0.000 0.282 3 K C -2.652 173.952 176.600 0.007 0.000 1.035 3 K CA -1.382 54.907 56.287 0.004 0.000 0.973 3 K CB 0.890 33.383 32.500 -0.011 0.000 0.957 3 K HN 0.195 nan 8.250 nan 0.000 0.474 4 P HA -0.046 nan 4.420 nan 0.000 0.268 4 P C -0.873 176.471 177.300 0.073 0.000 1.208 4 P CA -0.480 62.642 63.100 0.037 0.000 0.777 4 P CB 0.610 32.329 31.700 0.031 0.000 0.875 5 C N 4.760 124.102 119.300 0.070 0.000 2.345 5 C HA 0.540 5.000 4.460 0.000 0.000 0.323 5 C C -0.064 175.012 174.990 0.144 0.000 1.276 5 C CA -0.752 58.343 59.018 0.129 0.000 1.543 5 C CB -1.132 26.621 27.740 0.021 0.000 2.211 5 C HN 0.456 nan 8.230 nan 0.000 0.493 6 I N 6.827 127.541 120.570 0.240 0.000 2.441 6 I HA 0.300 4.470 4.170 0.000 0.000 0.287 6 I C 0.044 176.184 176.117 0.039 0.000 1.049 6 I CA 0.291 61.596 61.300 0.008 0.000 1.381 6 I CB 0.790 38.641 38.000 -0.249 0.000 1.409 6 I HN 0.503 nan 8.210 nan 0.000 0.523 7 I N 5.792 126.373 120.570 0.019 0.000 2.307 7 I HA 0.202 4.372 4.170 0.000 0.000 0.289 7 I C 0.065 176.203 176.117 0.035 0.000 1.021 7 I CA -0.071 61.247 61.300 0.030 0.000 1.224 7 I CB 1.002 39.017 38.000 0.025 0.000 1.376 7 I HN 0.515 nan 8.210 nan 0.000 0.470 8 S N 5.066 120.792 115.700 0.042 0.000 2.554 8 S HA 0.411 4.881 4.470 0.000 0.000 0.278 8 S C -0.370 174.273 174.600 0.073 0.000 1.242 8 S CA -0.529 57.706 58.200 0.058 0.000 1.051 8 S CB 2.108 65.344 63.200 0.060 0.000 0.986 8 S HN 0.414 nan 8.310 nan 0.000 0.502 9 V N 3.108 123.081 119.914 0.098 0.000 2.376 9 V HA 0.681 4.801 4.120 0.000 0.000 0.287 9 V C -0.330 175.853 176.094 0.148 0.000 1.015 9 V CA -0.726 61.635 62.300 0.102 0.000 0.834 9 V CB 0.950 32.827 31.823 0.090 0.000 1.001 9 V HN 0.975 nan 8.190 nan 0.000 0.428 10 A N 6.974 129.883 122.820 0.149 0.000 2.506 10 A HA 0.438 4.759 4.320 0.000 0.000 0.320 10 A C 1.028 178.701 177.584 0.150 0.000 1.424 10 A CA -0.256 51.920 52.037 0.231 0.000 1.044 10 A CB -0.081 19.037 19.000 0.198 0.000 1.140 10 A HN 1.149 nan 8.150 nan 0.000 0.538 11 I N 0.093 120.744 120.570 0.135 0.000 2.353 11 I HA -0.055 4.115 4.170 0.000 0.000 0.248 11 I C 1.303 177.446 176.117 0.043 0.000 1.119 11 I CA 2.097 63.441 61.300 0.074 0.000 1.417 11 I CB -0.197 37.839 38.000 0.060 0.000 1.078 11 I HN 0.367 nan 8.210 nan 0.000 0.421 12 T N -0.497 114.082 114.554 0.043 0.000 3.280 12 T HA 0.508 4.858 4.350 0.000 0.000 0.256 12 T C 0.916 175.567 174.700 -0.082 0.000 0.995 12 T CA 0.527 62.622 62.100 -0.008 0.000 1.144 12 T CB 0.100 68.967 68.868 -0.002 0.000 1.140 12 T HN 0.728 nan 8.240 nan 0.000 0.423 13 G N 1.480 110.155 108.800 -0.209 0.000 2.693 13 G HA2 -0.234 3.727 3.960 0.000 0.000 0.226 13 G HA3 -0.234 3.727 3.960 0.000 0.000 0.226 13 G C 0.776 175.422 174.900 -0.422 0.000 1.354 13 G CA 0.537 45.256 45.100 -0.635 0.000 0.873 13 G HN 0.956 nan 8.290 nan 0.000 0.562 14 S N -1.312 114.214 115.700 -0.291 0.000 2.520 14 S HA 0.388 4.858 4.470 0.000 0.000 0.219 14 S C 2.138 176.726 174.600 -0.020 0.000 1.028 14 S CA 0.975 59.155 58.200 -0.033 0.000 0.921 14 S CB 0.275 63.533 63.200 0.097 0.000 0.844 14 S HN 0.674 nan 8.310 nan 0.000 0.495 15 L N 0.633 121.827 121.223 -0.047 0.000 2.269 15 L HA 0.327 4.667 4.340 0.000 0.000 0.200 15 L C -2.006 174.846 176.870 -0.029 0.000 1.069 15 L CA -0.514 54.310 54.840 -0.026 0.000 0.804 15 L CB -1.274 40.769 42.059 -0.027 0.000 0.987 15 L HN 0.109 nan 8.230 nan 0.000 0.468 16 P HA 0.042 nan 4.420 nan 0.000 0.264 16 P C -0.632 176.654 177.300 -0.025 0.000 1.193 16 P CA 0.550 63.631 63.100 -0.032 0.000 0.763 16 P CB 0.515 32.193 31.700 -0.036 0.000 0.810 17 R N 2.485 122.973 120.500 -0.019 0.000 2.923 17 R HA 0.333 4.673 4.340 0.000 0.000 0.252 17 R C 1.253 177.545 176.300 -0.014 0.000 1.130 17 R CA -0.894 55.197 56.100 -0.015 0.000 1.043 17 R CB 0.689 30.983 30.300 -0.011 0.000 1.205 17 R HN 0.276 nan 8.270 nan 0.000 0.495 18 K N 1.545 121.937 120.400 -0.013 0.000 2.147 18 K HA -0.151 4.169 4.320 0.000 0.000 0.205 18 K C 1.582 178.176 176.600 -0.011 0.000 1.049 18 K CA 1.521 57.801 56.287 -0.012 0.000 0.936 18 K CB 0.049 32.542 32.500 -0.011 0.000 0.722 18 K HN 0.521 nan 8.250 nan 0.000 0.446 19 K N 0.462 120.856 120.400 -0.010 0.000 2.211 19 K HA -0.096 4.224 4.320 0.000 0.000 0.203 19 K C 1.186 177.780 176.600 -0.011 0.000 1.050 19 K CA 1.389 57.671 56.287 -0.009 0.000 0.945 19 K CB -0.015 32.480 32.500 -0.008 0.000 0.732 19 K HN -0.019 nan 8.250 nan 0.000 0.451 20 D N 0.653 121.045 120.400 -0.012 0.000 2.137 20 D HA -0.051 4.589 4.640 0.000 0.000 0.202 20 D C 0.112 176.403 176.300 -0.014 0.000 0.970 20 D CA 0.938 54.929 54.000 -0.014 0.000 0.837 20 D CB -0.000 40.790 40.800 -0.017 0.000 0.981 20 D HN 0.180 nan 8.370 nan 0.000 0.475 21 N N -0.891 117.800 118.700 -0.013 0.000 2.600 21 N HA 0.057 4.797 4.740 0.000 0.000 0.272 21 N C -2.499 173.004 175.510 -0.011 0.000 1.095 21 N CA -1.088 51.955 53.050 -0.012 0.000 0.993 21 N CB 2.200 40.679 38.487 -0.013 0.000 1.603 21 N HN -0.288 nan 8.380 nan 0.000 0.526 22 P HA -0.002 nan 4.420 nan 0.000 0.230 22 P C 0.796 178.090 177.300 -0.010 0.000 1.158 22 P CA 0.537 63.631 63.100 -0.010 0.000 0.769 22 P CB 0.273 31.967 31.700 -0.009 0.000 0.807 23 A N -0.017 122.797 122.820 -0.009 0.000 2.119 23 A HA 0.034 4.354 4.320 0.000 0.000 0.217 23 A C 1.183 178.762 177.584 -0.008 0.000 1.153 23 A CA 0.302 52.334 52.037 -0.008 0.000 0.692 23 A CB -1.002 17.994 19.000 -0.006 0.000 0.799 23 A HN 0.062 nan 8.150 nan 0.000 0.458 24 V N 3.262 123.170 119.914 -0.010 0.000 2.458 24 V HA 0.100 4.220 4.120 0.000 0.000 0.287 24 V C -2.131 173.955 176.094 -0.014 0.000 1.009 24 V CA -0.937 61.356 62.300 -0.012 0.000 1.091 24 V CB 0.226 32.040 31.823 -0.015 0.000 0.960 24 V HN 0.338 nan 8.190 nan 0.000 0.476 25 P HA 0.271 nan 4.420 nan 0.000 0.282 25 P C 0.267 177.552 177.300 -0.025 0.000 1.262 25 P CA -0.074 63.015 63.100 -0.019 0.000 0.773 25 P CB 1.571 33.262 31.700 -0.016 0.000 0.879 26 I N 1.215 121.768 120.570 -0.028 0.000 3.366 26 I HA 0.035 4.205 4.170 0.000 0.000 0.267 26 I C 1.537 177.629 176.117 -0.042 0.000 1.149 26 I CA 0.913 62.193 61.300 -0.033 0.000 1.436 26 I CB -1.191 36.793 38.000 -0.026 0.000 1.379 26 I HN 0.294 nan 8.210 nan 0.000 0.460 27 T N -0.591 113.941 114.554 -0.037 0.000 2.766 27 T HA 0.290 4.640 4.350 0.000 0.000 0.295 27 T C 1.467 176.139 174.700 -0.047 0.000 1.024 27 T CA -0.387 61.690 62.100 -0.039 0.000 1.018 27 T CB 1.756 70.605 68.868 -0.031 0.000 1.002 27 T HN -0.073 nan 8.240 nan 0.000 0.532 28 V N 1.839 121.725 119.914 -0.046 0.000 2.287 28 V HA -0.203 3.917 4.120 0.000 0.000 0.248 28 V C 3.166 179.231 176.094 -0.047 0.000 1.053 28 V CA 2.497 64.769 62.300 -0.047 0.000 1.027 28 V CB -1.442 30.359 31.823 -0.037 0.000 0.646 28 V HN 1.117 nan 8.190 nan 0.000 0.447 29 S N -0.113 115.560 115.700 -0.045 0.000 2.368 29 S HA -0.267 4.203 4.470 0.000 0.000 0.225 29 S C 1.831 176.394 174.600 -0.062 0.000 1.030 29 S CA 1.756 59.921 58.200 -0.058 0.000 0.999 29 S CB -0.539 62.632 63.200 -0.049 0.000 0.844 29 S HN 0.707 nan 8.310 nan 0.000 0.459 30 E N 1.236 121.408 120.200 -0.047 0.000 2.077 30 E HA -0.148 4.202 4.350 0.000 0.000 0.193 30 E C 2.559 179.136 176.600 -0.038 0.000 0.989 30 E CA 1.371 57.748 56.400 -0.040 0.000 0.800 30 E CB -0.202 29.479 29.700 -0.031 0.000 0.746 30 E HN 0.673 nan 8.360 nan 0.000 0.452 31 Q N 0.128 119.904 119.800 -0.040 0.000 2.119 31 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 31 Q C 2.360 178.341 176.000 -0.031 0.000 0.972 31 Q CA 1.102 56.886 55.803 -0.032 0.000 0.847 31 Q CB 0.117 28.829 28.738 -0.042 0.000 0.903 31 Q HN 0.162 nan 8.270 nan 0.000 0.433 32 V N 1.198 121.082 119.914 -0.050 0.000 2.358 32 V HA -0.240 3.880 4.120 0.000 0.000 0.246 32 V C 1.874 177.915 176.094 -0.088 0.000 1.047 32 V CA 1.869 64.129 62.300 -0.066 0.000 1.035 32 V CB -0.419 31.347 31.823 -0.095 0.000 0.658 32 V HN 0.344 nan 8.190 nan 0.000 0.452 33 E N -0.219 119.921 120.200 -0.101 0.000 2.106 33 E HA -0.184 4.167 4.350 0.000 0.000 0.192 33 E C 2.409 178.993 176.600 -0.028 0.000 0.984 33 E CA 1.405 57.754 56.400 -0.084 0.000 0.806 33 E CB -0.228 29.424 29.700 -0.080 0.000 0.750 33 E HN 0.494 nan 8.360 nan 0.000 0.458 34 S N -0.142 115.549 115.700 -0.016 0.000 2.383 34 S HA -0.133 4.337 4.470 0.000 0.000 0.227 34 S C 2.028 176.647 174.600 0.030 0.000 1.026 34 S CA 1.600 59.804 58.200 0.007 0.000 0.981 34 S CB -0.209 62.994 63.200 0.004 0.000 0.818 34 S HN 0.209 nan 8.310 nan 0.000 0.472 35 T N 1.590 116.161 114.554 0.028 0.000 2.737 35 T HA -0.101 4.249 4.350 0.000 0.000 0.265 35 T C 1.915 176.672 174.700 0.096 0.000 1.038 35 T CA 1.473 63.606 62.100 0.055 0.000 1.144 35 T CB -0.404 68.482 68.868 0.030 0.000 0.866 35 T HN 0.526 nan 8.240 nan 0.000 0.434 36 Q N 0.641 120.486 119.800 0.074 0.000 2.096 36 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 36 Q C 2.491 178.593 176.000 0.170 0.000 0.982 36 Q CA 1.586 57.470 55.803 0.134 0.000 0.850 36 Q CB -0.294 28.496 28.738 0.087 0.000 0.901 36 Q HN 0.543 nan 8.270 nan 0.000 0.422 37 A N 0.592 123.469 122.820 0.095 0.000 1.902 37 A HA -0.100 4.220 4.320 0.000 0.000 0.217 37 A C 2.247 179.879 177.584 0.079 0.000 1.181 37 A CA 1.642 53.723 52.037 0.073 0.000 0.623 37 A CB -0.881 18.143 19.000 0.040 0.000 0.818 37 A HN 0.553 nan 8.150 nan 0.000 0.443 38 A N -1.287 121.589 122.820 0.093 0.000 1.930 38 A HA -0.010 4.310 4.320 0.000 0.000 0.217 38 A C 2.021 179.678 177.584 0.122 0.000 1.175 38 A CA 1.524 53.615 52.037 0.090 0.000 0.627 38 A CB -0.681 18.373 19.000 0.090 0.000 0.815 38 A HN 0.679 nan 8.150 nan 0.000 0.443 39 F N 1.110 121.072 119.950 0.019 0.000 2.134 39 F HA -0.131 4.396 4.527 0.000 0.000 0.299 39 F C 2.045 177.854 175.800 0.015 0.000 1.097 39 F CA 2.111 60.122 58.000 0.018 0.000 1.264 39 F CB -0.249 38.765 39.000 0.024 0.000 1.001 39 F HN 0.355 nan 8.300 nan 0.000 0.479 40 E N -0.144 120.055 120.200 -0.002 0.000 2.274 40 E HA -0.075 4.275 4.350 0.000 0.000 0.194 40 E C 2.090 178.630 176.600 -0.101 0.000 0.996 40 E CA 0.679 57.021 56.400 -0.097 0.000 0.840 40 E CB -0.247 29.465 29.700 0.020 0.000 0.772 40 E HN 0.480 nan 8.360 nan 0.000 0.491 41 A N 0.000 122.788 122.820 -0.054 0.000 2.169 41 A HA 0.252 4.572 4.320 0.000 0.000 0.212 41 A C 1.739 179.286 177.584 -0.061 0.000 1.153 41 A CA 0.972 52.985 52.037 -0.040 0.000 0.756 41 A CB 0.142 19.138 19.000 -0.005 0.000 0.813 41 A HN 0.340 nan 8.150 nan 0.000 0.471 42 G N -2.567 106.170 108.800 -0.106 0.000 2.273 42 G HA2 0.237 4.197 3.960 0.000 0.000 0.162 42 G HA3 0.237 4.197 3.960 0.000 0.000 0.162 42 G C 0.321 175.180 174.900 -0.069 0.000 1.006 42 G CA -0.026 45.009 45.100 -0.108 0.000 0.704 42 G HN 1.327 nan 8.290 nan 0.000 0.487 43 A N 0.933 123.744 122.820 -0.016 0.000 2.450 43 A HA 0.660 4.981 4.320 0.000 0.000 0.255 43 A C 1.347 179.005 177.584 0.123 0.000 1.096 43 A CA 1.385 53.455 52.037 0.056 0.000 0.778 43 A CB 0.369 19.425 19.000 0.094 0.000 1.031 43 A HN 1.300 nan 8.150 nan 0.000 0.494 44 T N 0.215 114.833 114.554 0.106 0.000 3.040 44 T HA 0.409 4.759 4.350 0.000 0.000 0.266 44 T C 0.048 174.814 174.700 0.111 0.000 1.005 44 T CA 0.057 62.251 62.100 0.156 0.000 0.906 44 T CB -0.378 68.532 68.868 0.072 0.000 1.082 44 T HN 0.484 nan 8.240 nan 0.000 0.531 45 L N 1.408 122.679 121.223 0.081 0.000 2.410 45 L HA 0.791 5.131 4.340 0.000 0.000 0.270 45 L C -1.486 175.437 176.870 0.088 0.000 0.983 45 L CA -1.172 53.700 54.840 0.054 0.000 0.822 45 L CB 2.331 44.394 42.059 0.006 0.000 1.285 45 L HN 0.014 nan 8.230 nan 0.000 0.409 46 V N 4.354 124.320 119.914 0.086 0.000 2.357 46 V HA 0.375 4.495 4.120 0.000 0.000 0.284 46 V C -0.877 175.302 176.094 0.141 0.000 1.018 46 V CA -0.374 61.991 62.300 0.108 0.000 0.841 46 V CB 1.312 33.181 31.823 0.076 0.000 0.991 46 V HN 0.859 nan 8.190 nan 0.000 0.437 47 H N 6.245 125.373 119.070 0.096 0.000 2.782 47 H HA 0.540 5.096 4.556 0.000 0.000 0.285 47 H C -0.782 174.654 175.328 0.180 0.000 1.093 47 H CA -0.243 55.884 56.048 0.132 0.000 1.410 47 H CB 1.242 31.092 29.762 0.147 0.000 1.439 47 H HN 0.657 nan 8.280 nan 0.000 0.469 48 L N 6.844 127.965 121.223 -0.168 0.000 2.287 48 L HA 0.332 4.672 4.340 0.000 0.000 0.287 48 L C -1.161 175.709 176.870 -0.001 0.000 1.022 48 L CA -0.270 54.566 54.840 -0.007 0.000 0.814 48 L CB 0.642 42.763 42.059 0.104 0.000 1.217 48 L HN 0.760 nan 8.230 nan 0.000 0.420 49 H N 3.991 123.016 119.070 -0.074 0.000 2.492 49 H HA 0.661 5.217 4.556 0.000 0.000 0.345 49 H C -0.723 174.453 175.328 -0.253 0.000 1.136 49 H CA -0.681 55.329 56.048 -0.063 0.000 1.202 49 H CB 2.256 32.022 29.762 0.007 0.000 1.524 49 H HN 0.557 nan 8.280 nan 0.000 0.506 50 V N 0.978 120.680 119.914 -0.353 0.000 2.881 50 V HA 0.678 4.798 4.120 0.000 0.000 0.316 50 V C -0.177 175.813 176.094 -0.173 0.000 1.070 50 V CA -0.951 61.106 62.300 -0.405 0.000 0.976 50 V CB 2.280 33.638 31.823 -0.775 0.000 1.038 50 V HN 0.652 nan 8.190 nan 0.000 0.446 51 R N 1.726 122.149 120.500 -0.128 0.000 2.837 51 R HA 0.542 4.882 4.340 0.000 0.000 0.271 51 R C -0.870 175.396 176.300 -0.056 0.000 0.993 51 R CA -0.865 55.198 56.100 -0.061 0.000 0.931 51 R CB 1.623 31.899 30.300 -0.040 0.000 1.206 51 R HN 0.855 nan 8.270 nan 0.000 0.474 52 N N 0.849 119.532 118.700 -0.030 0.000 2.381 52 N HA 0.025 4.765 4.740 0.000 0.000 0.254 52 N C 0.419 175.916 175.510 -0.022 0.000 1.264 52 N CA -0.200 52.836 53.050 -0.022 0.000 0.942 52 N CB 0.627 39.108 38.487 -0.009 0.000 1.190 52 N HN 0.392 nan 8.380 nan 0.000 0.495 53 D N 0.157 120.546 120.400 -0.018 0.000 2.182 53 D HA -0.157 4.483 4.640 0.000 0.000 0.201 53 D C 0.728 177.021 176.300 -0.013 0.000 0.986 53 D CA 1.207 55.197 54.000 -0.016 0.000 0.847 53 D CB -0.169 40.623 40.800 -0.013 0.000 0.942 53 D HN 0.611 nan 8.370 nan 0.000 0.467 54 D N 0.193 120.588 120.400 -0.009 0.000 2.324 54 D HA -0.073 4.567 4.640 0.000 0.000 0.235 54 D C 0.274 176.570 176.300 -0.006 0.000 1.095 54 D CA 0.124 54.121 54.000 -0.006 0.000 0.871 54 D CB -0.303 40.495 40.800 -0.003 0.000 0.906 54 D HN 0.236 nan 8.370 nan 0.000 0.522 55 E N -1.295 118.899 120.200 -0.010 0.000 4.028 55 E HA -0.193 4.157 4.350 0.000 0.000 0.343 55 E C -0.246 176.351 176.600 -0.004 0.000 0.700 55 E CA 1.088 57.482 56.400 -0.010 0.000 1.288 55 E CB -2.253 27.441 29.700 -0.010 0.000 1.677 55 E HN 0.614 nan 8.360 nan 0.000 0.424 56 T N 0.237 114.791 114.554 0.000 0.000 2.919 56 T HA 0.358 4.709 4.350 0.000 0.000 0.302 56 T C -1.979 172.730 174.700 0.015 0.000 1.031 56 T CA -1.314 60.791 62.100 0.009 0.000 1.127 56 T CB 1.224 70.099 68.868 0.011 0.000 0.952 56 T HN -0.134 nan 8.240 nan 0.000 0.540 57 P HA 0.323 nan 4.420 nan 0.000 0.271 57 P C -0.333 176.998 177.300 0.051 0.000 1.218 57 P CA -0.100 63.031 63.100 0.052 0.000 0.780 57 P CB 0.939 32.690 31.700 0.085 0.000 0.901 58 T N -0.566 114.019 114.554 0.052 0.000 2.853 58 T HA 0.364 4.714 4.350 0.000 0.000 0.311 58 T C 0.527 175.288 174.700 0.101 0.000 1.307 58 T CA -0.328 61.806 62.100 0.056 0.000 1.019 58 T CB 0.633 69.515 68.868 0.022 0.000 1.264 58 T HN 0.322 nan 8.240 nan 0.000 0.497 59 S N 2.200 117.989 115.700 0.148 0.000 2.554 59 S HA 0.206 4.676 4.470 0.000 0.000 0.226 59 S C 0.597 175.373 174.600 0.293 0.000 0.980 59 S CA -0.374 57.989 58.200 0.273 0.000 0.939 59 S CB -0.387 62.923 63.200 0.184 0.000 0.832 59 S HN 0.690 nan 8.310 nan 0.000 0.486 60 N N 4.177 122.979 118.700 0.171 0.000 2.160 60 N HA 0.021 4.761 4.740 0.000 0.000 0.283 60 N C -1.778 173.870 175.510 0.229 0.000 1.363 60 N CA -1.009 52.123 53.050 0.135 0.000 0.848 60 N CB 0.701 39.222 38.487 0.057 0.000 1.127 60 N HN 0.125 nan 8.380 nan 0.000 0.493 61 P HA -0.052 nan 4.420 nan 0.000 0.221 61 P C 0.504 177.888 177.300 0.139 0.000 1.150 61 P CA 0.833 64.034 63.100 0.168 0.000 0.800 61 P CB 0.324 32.058 31.700 0.055 0.000 0.787 62 D N -0.652 119.799 120.400 0.086 0.000 2.117 62 D HA -0.141 4.499 4.640 0.000 0.000 0.198 62 D C 2.090 178.419 176.300 0.048 0.000 0.982 62 D CA 1.060 55.092 54.000 0.053 0.000 0.828 62 D CB -0.280 40.540 40.800 0.032 0.000 0.967 62 D HN 0.033 nan 8.370 nan 0.000 0.464 63 R N -0.116 120.405 120.500 0.036 0.000 2.075 63 R HA -0.080 4.260 4.340 0.000 0.000 0.232 63 R C 2.177 178.455 176.300 -0.038 0.000 1.126 63 R CA 0.878 56.960 56.100 -0.031 0.000 0.963 63 R CB -0.692 29.552 30.300 -0.093 0.000 0.858 63 R HN 0.046 nan 8.270 nan 0.000 0.435 64 F N 0.286 120.225 119.950 -0.019 0.000 2.134 64 F HA -0.097 4.430 4.527 0.000 0.000 0.299 64 F C 2.346 178.128 175.800 -0.031 0.000 1.097 64 F CA 1.566 59.549 58.000 -0.029 0.000 1.264 64 F CB -0.750 38.226 39.000 -0.040 0.000 1.001 64 F HN 0.180 nan 8.300 nan 0.000 0.479 65 A N 0.016 122.933 122.820 0.161 0.000 1.908 65 A HA -0.171 4.149 4.320 0.000 0.000 0.218 65 A C 2.261 179.873 177.584 0.048 0.000 1.181 65 A CA 1.645 53.727 52.037 0.075 0.000 0.627 65 A CB -1.118 17.908 19.000 0.044 0.000 0.818 65 A HN 0.394 nan 8.150 nan 0.000 0.445 66 L N -0.615 120.629 121.223 0.034 0.000 2.056 66 L HA -0.156 4.184 4.340 0.000 0.000 0.207 66 L C 2.530 179.408 176.870 0.015 0.000 1.078 66 L CA 1.134 55.983 54.840 0.017 0.000 0.749 66 L CB -0.489 41.572 42.059 0.003 0.000 0.901 66 L HN 0.266 nan 8.230 nan 0.000 0.433 67 V N -0.158 119.760 119.914 0.008 0.000 2.379 67 V HA -0.251 3.869 4.120 0.000 0.000 0.245 67 V C 2.355 178.465 176.094 0.026 0.000 1.044 67 V CA 1.434 63.735 62.300 0.000 0.000 1.036 67 V CB -0.396 31.403 31.823 -0.040 0.000 0.664 67 V HN 0.325 nan 8.190 nan 0.000 0.453 68 L N -0.264 120.990 121.223 0.052 0.000 2.083 68 L HA -0.206 4.134 4.340 0.000 0.000 0.209 68 L C 2.599 179.479 176.870 0.017 0.000 1.083 68 L CA 1.692 56.557 54.840 0.042 0.000 0.752 68 L CB -0.605 41.486 42.059 0.054 0.000 0.899 68 L HN 0.385 nan 8.230 nan 0.000 0.433 69 E N -0.077 120.135 120.200 0.019 0.000 2.077 69 E HA -0.180 4.171 4.350 0.000 0.000 0.193 69 E C 2.221 178.836 176.600 0.024 0.000 0.989 69 E CA 1.091 57.497 56.400 0.011 0.000 0.800 69 E CB -0.286 29.422 29.700 0.013 0.000 0.746 69 E HN 0.557 nan 8.360 nan 0.000 0.452 70 G N 0.938 109.770 108.800 0.054 0.000 2.408 70 G HA2 -0.214 3.747 3.960 0.000 0.000 0.217 70 G HA3 -0.214 3.747 3.960 0.000 0.000 0.217 70 G C 1.568 176.557 174.900 0.148 0.000 1.150 70 G CA 0.424 45.606 45.100 0.136 0.000 0.776 70 G HN 0.117 nan 8.290 nan 0.000 0.542 71 I N -0.023 120.573 120.570 0.044 0.000 2.252 71 I HA -0.106 4.064 4.170 0.000 0.000 0.245 71 I C 2.991 179.066 176.117 -0.069 0.000 1.102 71 I CA 0.766 62.059 61.300 -0.011 0.000 1.385 71 I CB -0.166 37.819 38.000 -0.026 0.000 1.064 71 I HN 0.064 nan 8.210 nan 0.000 0.414 72 R N 0.603 121.068 120.500 -0.059 0.000 2.120 72 R HA -0.185 4.155 4.340 0.000 0.000 0.234 72 R C 2.299 178.531 176.300 -0.112 0.000 1.123 72 R CA 1.206 57.253 56.100 -0.089 0.000 0.975 72 R CB -0.209 30.055 30.300 -0.060 0.000 0.866 72 R HN 0.337 nan 8.270 nan 0.000 0.446 73 K N -0.149 120.185 120.400 -0.109 0.000 2.067 73 K HA -0.102 4.219 4.320 0.000 0.000 0.203 73 K C 1.396 177.813 176.600 -0.305 0.000 1.048 73 K CA 1.295 57.453 56.287 -0.214 0.000 0.954 73 K CB 0.127 32.465 32.500 -0.270 0.000 0.737 73 K HN 0.253 nan 8.250 nan 0.000 0.444 74 H N -1.193 117.829 119.070 -0.081 0.000 2.525 74 H HA 0.241 4.797 4.556 0.000 0.000 0.275 74 H C -0.173 175.076 175.328 -0.132 0.000 0.984 74 H CA 0.708 56.715 56.048 -0.068 0.000 1.264 74 H CB 0.802 30.541 29.762 -0.039 0.000 1.432 74 H HN 0.172 nan 8.280 nan 0.000 0.549 75 A N 1.639 124.333 122.820 -0.210 0.000 3.105 75 A HA 0.284 4.604 4.320 0.000 0.000 0.336 75 A C -2.584 174.554 177.584 -0.742 0.000 1.042 75 A CA -1.393 50.205 52.037 -0.732 0.000 0.851 75 A CB 0.032 18.541 19.000 -0.818 0.000 1.068 75 A HN -0.009 nan 8.150 nan 0.000 0.477 76 P HA 0.422 nan 4.420 nan 0.000 0.271 76 P C 0.656 177.866 177.300 -0.151 0.000 1.220 76 P CA 1.460 64.436 63.100 -0.206 0.000 0.768 76 P CB 1.072 32.724 31.700 -0.080 0.000 0.848 80 T N 2.161 116.706 114.554 -0.014 0.000 2.767 80 T HA 0.519 4.869 4.350 0.000 0.000 0.288 80 T C -0.556 174.147 174.700 0.004 0.000 0.963 80 T CA -0.590 61.509 62.100 -0.001 0.000 1.019 80 T CB 2.027 70.889 68.868 -0.010 0.000 0.923 80 T HN 0.646 nan 8.240 nan 0.000 0.468 81 Q N 3.074 122.889 119.800 0.025 0.000 2.337 81 Q HA 0.507 4.847 4.340 0.000 0.000 0.264 81 Q C -0.544 175.447 176.000 -0.016 0.000 1.007 81 Q CA -0.913 54.908 55.803 0.030 0.000 0.727 81 Q CB 1.616 30.417 28.738 0.106 0.000 1.256 81 Q HN 0.874 nan 8.270 nan 0.000 0.467 82 V N 1.159 121.032 119.914 -0.068 0.000 2.732 82 V HA 0.538 4.658 4.120 0.000 0.000 0.297 82 V C 0.081 176.072 176.094 -0.171 0.000 1.060 82 V CA -0.516 61.702 62.300 -0.137 0.000 1.038 82 V CB 1.560 33.138 31.823 -0.409 0.000 1.003 82 V HN 0.688 nan 8.190 nan 0.000 0.481 83 S N 2.267 117.831 115.700 -0.226 0.000 2.537 83 S HA 0.448 4.918 4.470 0.000 0.000 0.275 83 S C 0.896 175.431 174.600 -0.109 0.000 1.272 83 S CA 0.090 58.146 58.200 -0.240 0.000 1.050 83 S CB 0.966 63.696 63.200 -0.784 0.000 0.961 83 S HN 1.377 nan 8.310 nan 0.000 0.496 84 T N 1.769 116.334 114.554 0.018 0.000 3.214 84 T HA 0.396 4.746 4.350 0.000 0.000 0.264 84 T C 0.814 175.605 174.700 0.151 0.000 1.012 84 T CA -0.167 61.971 62.100 0.064 0.000 0.901 84 T CB -0.220 68.692 68.868 0.075 0.000 1.070 84 T HN 0.637 nan 8.240 nan 0.000 0.561 85 G N -0.252 108.661 108.800 0.188 0.000 2.606 85 G HA2 0.582 4.542 3.960 0.000 0.000 0.252 85 G HA3 0.582 4.542 3.960 0.000 0.000 0.252 85 G C 0.083 175.133 174.900 0.249 0.000 1.206 85 G CA -0.093 45.198 45.100 0.317 0.000 0.861 85 G HN 0.827 nan 8.290 nan 0.000 0.561 86 G N -0.594 108.380 108.800 0.289 0.000 2.356 86 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 86 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 86 G C -0.475 174.529 174.900 0.174 0.000 1.423 86 G CA -0.778 44.437 45.100 0.192 0.000 0.806 86 G HN 0.916 nan 8.290 nan 0.000 0.527 87 R N -0.438 120.127 120.500 0.110 0.000 2.707 87 R HA 0.574 4.914 4.340 0.000 0.000 0.270 87 R C -0.131 176.199 176.300 0.051 0.000 1.083 87 R CA -0.205 55.942 56.100 0.079 0.000 1.182 87 R CB 0.357 30.691 30.300 0.058 0.000 1.084 87 R HN 0.278 nan 8.270 nan 0.000 0.528 88 S N 0.051 115.769 115.700 0.031 0.000 2.533 88 S HA 0.342 4.813 4.470 0.000 0.000 0.282 88 S C 1.103 175.700 174.600 -0.005 0.000 1.304 88 S CA 0.460 58.661 58.200 0.000 0.000 1.063 88 S CB 1.013 64.210 63.200 -0.004 0.000 0.881 88 S HN 0.912 nan 8.310 nan 0.000 0.493 89 G N 1.778 110.566 108.800 -0.020 0.000 2.254 89 G HA2 -0.159 3.801 3.960 0.000 0.000 0.225 89 G HA3 -0.159 3.801 3.960 0.000 0.000 0.225 89 G C 0.212 175.095 174.900 -0.029 0.000 1.003 89 G CA -0.230 44.856 45.100 -0.024 0.000 0.622 89 G HN 1.198 nan 8.290 nan 0.000 0.507 90 A N 0.912 123.721 122.820 -0.018 0.000 2.450 90 A HA 0.722 5.042 4.320 0.000 0.000 0.255 90 A C 1.241 178.796 177.584 -0.048 0.000 1.096 90 A CA 1.457 53.481 52.037 -0.021 0.000 0.778 90 A CB 0.525 19.532 19.000 0.011 0.000 1.031 90 A HN 1.631 nan 8.150 nan 0.000 0.494 91 G N 1.152 109.901 108.800 -0.085 0.000 3.434 91 G HA2 0.157 4.117 3.960 0.000 0.000 0.192 91 G HA3 0.157 4.117 3.960 0.000 0.000 0.192 91 G C 1.002 175.774 174.900 -0.213 0.000 1.704 91 G CA 0.351 45.360 45.100 -0.151 0.000 0.936 91 G HN 0.806 nan 8.290 nan 0.000 0.623 92 N N 0.865 119.307 118.700 -0.429 0.000 2.443 92 N HA -0.134 4.606 4.740 0.000 0.000 0.184 92 N C 1.599 176.962 175.510 -0.245 0.000 1.037 92 N CA 1.606 54.200 53.050 -0.760 0.000 0.896 92 N CB -0.208 37.535 38.487 -1.241 0.000 0.959 92 N HN 0.472 nan 8.380 nan 0.000 0.442 93 E N 1.583 121.712 120.200 -0.117 0.000 2.209 93 E HA -0.125 4.225 4.350 0.000 0.000 0.196 93 E C 1.768 178.401 176.600 0.056 0.000 0.993 93 E CA 1.029 57.425 56.400 -0.007 0.000 0.819 93 E CB -0.135 29.561 29.700 -0.008 0.000 0.745 93 E HN 0.414 nan 8.360 nan 0.000 0.477 94 R N -1.163 119.375 120.500 0.064 0.000 2.237 94 R HA 0.035 4.375 4.340 0.000 0.000 0.219 94 R C 1.423 177.803 176.300 0.135 0.000 1.080 94 R CA 0.987 57.150 56.100 0.104 0.000 0.995 94 R CB 0.077 30.439 30.300 0.104 0.000 0.875 94 R HN 0.190 nan 8.270 nan 0.000 0.462 95 G N -0.476 108.470 108.800 0.244 0.000 3.993 95 G HA2 0.410 4.371 3.960 0.000 0.000 0.294 95 G HA3 0.410 4.371 3.960 0.000 0.000 0.294 95 G C 0.032 175.048 174.900 0.194 0.000 1.043 95 G CA -0.131 45.119 45.100 0.251 0.000 0.839 95 G HN 0.244 nan 8.290 nan 0.000 0.516 99 S N 0.490 115.700 115.700 -0.817 0.000 2.515 99 S HA 0.032 4.502 4.470 0.000 0.000 0.231 99 S C 1.544 175.801 174.600 -0.572 0.000 0.987 99 S CA 0.525 57.982 58.200 -1.238 0.000 0.936 99 S CB -0.326 62.404 63.200 -0.784 0.000 0.766 99 S HN 0.422 nan 8.310 nan 0.000 0.528 100 L N 0.446 121.455 121.223 -0.357 0.000 2.551 100 L HA 0.215 4.555 4.340 0.000 0.000 0.228 100 L C 0.724 177.500 176.870 -0.156 0.000 1.153 100 L CA 0.053 54.776 54.840 -0.196 0.000 0.851 100 L CB -0.566 41.408 42.059 -0.141 0.000 0.959 100 L HN 0.258 nan 8.230 nan 0.000 0.451 101 R N -0.748 119.636 120.500 -0.193 0.000 3.209 101 R HA -0.125 4.215 4.340 0.000 0.000 0.252 101 R C -2.184 174.075 176.300 -0.067 0.000 0.958 101 R CA -0.192 55.855 56.100 -0.088 0.000 0.651 101 R CB -1.851 28.434 30.300 -0.024 0.000 1.142 101 R HN 0.292 nan 8.270 nan 0.000 0.441 102 P HA 0.085 nan 4.420 nan 0.000 0.275 102 P C 0.061 177.336 177.300 -0.042 0.000 1.266 102 P CA -0.206 62.857 63.100 -0.061 0.000 0.793 102 P CB 0.615 32.266 31.700 -0.081 0.000 1.074 106 S N 0.556 116.325 115.700 0.114 0.000 2.576 106 S HA 0.582 5.052 4.470 0.000 0.000 0.276 106 S C -0.312 174.376 174.600 0.146 0.000 1.339 106 S CA -0.063 58.245 58.200 0.180 0.000 1.039 106 S CB 1.122 64.513 63.200 0.319 0.000 0.902 106 S HN 1.958 nan 8.310 nan 0.000 0.516 107 L N 2.503 123.813 121.223 0.144 0.000 2.518 107 L HA 0.632 4.972 4.340 0.000 0.000 0.262 107 L C -0.235 176.727 176.870 0.153 0.000 0.982 107 L CA -0.343 54.573 54.840 0.126 0.000 0.873 107 L CB 1.075 43.179 42.059 0.074 0.000 1.198 107 L HN 0.980 nan 8.230 nan 0.000 0.427 108 A N 2.456 125.401 122.820 0.208 0.000 2.396 108 A HA 0.474 4.794 4.320 0.000 0.000 0.279 108 A C 1.080 178.734 177.584 0.116 0.000 1.165 108 A CA 0.354 52.538 52.037 0.245 0.000 0.824 108 A CB -0.118 19.052 19.000 0.283 0.000 1.100 108 A HN 0.855 nan 8.150 nan 0.000 0.516 109 T N 0.148 114.772 114.554 0.116 0.000 3.188 109 T HA 0.483 4.833 4.350 0.000 0.000 0.250 109 T C 0.688 175.426 174.700 0.064 0.000 1.077 109 T CA 0.344 62.488 62.100 0.074 0.000 0.967 109 T CB -0.146 68.762 68.868 0.065 0.000 1.006 109 T HN 1.292 nan 8.240 nan 0.000 0.552 110 G N -0.216 108.621 108.800 0.063 0.000 2.600 110 G HA2 0.541 4.501 3.960 0.000 0.000 0.293 110 G HA3 0.541 4.501 3.960 0.000 0.000 0.293 110 G C -1.517 173.364 174.900 -0.032 0.000 1.408 110 G CA -0.794 44.328 45.100 0.036 0.000 0.782 110 G HN 0.152 nan 8.290 nan 0.000 0.482 111 S N -1.480 114.194 115.700 -0.044 0.000 2.565 111 S HA 0.817 5.287 4.470 0.000 0.000 0.290 111 S C -0.699 173.890 174.600 -0.018 0.000 1.150 111 S CA -0.617 57.518 58.200 -0.108 0.000 1.058 111 S CB 1.763 64.900 63.200 -0.105 0.000 1.032 111 S HN 1.152 nan 8.310 nan 0.000 0.510 112 V N 2.231 122.125 119.914 -0.034 0.000 3.120 112 V HA 0.451 4.571 4.120 0.000 0.000 0.303 112 V C -1.569 174.572 176.094 0.079 0.000 1.238 112 V CA -0.988 61.358 62.300 0.076 0.000 1.008 112 V CB 2.451 34.390 31.823 0.193 0.000 1.064 112 V HN 0.837 nan 8.190 nan 0.000 0.434 113 N N 3.003 121.791 118.700 0.145 0.000 2.520 113 N HA 0.466 5.206 4.740 0.000 0.000 0.273 113 N C -0.888 174.835 175.510 0.354 0.000 1.155 113 N CA 0.093 53.246 53.050 0.172 0.000 0.967 113 N CB 0.552 39.116 38.487 0.128 0.000 1.092 113 N HN 0.482 nan 8.380 nan 0.000 0.457 114 F N 2.112 122.075 119.950 0.021 0.000 2.525 114 F HA 0.440 4.967 4.527 0.000 0.000 0.346 114 F C -1.076 174.729 175.800 0.009 0.000 1.072 114 F CA -2.044 55.953 58.000 -0.005 0.000 1.033 114 F CB 0.396 39.369 39.000 -0.045 0.000 1.324 114 F HN 0.342 nan 8.300 nan 0.000 0.491 115 P HA -0.117 nan 4.420 nan 0.000 0.216 115 P C 0.932 178.273 177.300 0.068 0.000 1.150 115 P CA 2.485 65.609 63.100 0.040 0.000 0.837 115 P CB 0.066 31.754 31.700 -0.020 0.000 0.786 116 T N -5.428 109.182 114.554 0.094 0.000 2.975 116 T HA 0.272 4.622 4.350 0.000 0.000 0.261 116 T C 0.616 175.366 174.700 0.083 0.000 0.984 116 T CA -0.454 61.690 62.100 0.074 0.000 0.911 116 T CB 0.154 69.056 68.868 0.057 0.000 1.127 116 T HN 0.196 nan 8.240 nan 0.000 0.514 117 R N -0.481 120.090 120.500 0.118 0.000 2.844 117 R HA 0.755 5.095 4.340 0.000 0.000 0.264 117 R C -1.944 174.411 176.300 0.092 0.000 1.077 117 R CA -1.003 55.151 56.100 0.090 0.000 0.953 117 R CB 0.941 31.285 30.300 0.074 0.000 1.272 117 R HN -0.054 nan 8.270 nan 0.000 0.447 118 V N 1.714 121.651 119.914 0.038 0.000 2.432 118 V HA 0.169 4.289 4.120 0.000 0.000 0.275 118 V C -0.859 175.194 176.094 -0.068 0.000 1.043 118 V CA -0.495 61.804 62.300 -0.001 0.000 0.925 118 V CB 0.853 32.669 31.823 -0.012 0.000 0.985 118 V HN 0.579 nan 8.190 nan 0.000 0.466 119 Y N 4.564 124.611 120.300 -0.422 0.000 2.594 119 Y HA 0.217 4.767 4.550 0.000 0.000 0.344 119 Y C 0.521 176.205 175.900 -0.360 0.000 1.185 119 Y CA -1.320 56.382 58.100 -0.665 0.000 1.565 119 Y CB -0.510 37.057 38.460 -1.488 0.000 1.415 119 Y HN 0.643 nan 8.280 nan 0.000 0.488 120 D N 5.053 125.283 120.400 -0.284 0.000 2.348 120 D HA 0.064 4.704 4.640 0.000 0.000 0.253 120 D C -0.440 175.631 176.300 -0.381 0.000 1.161 120 D CA 0.398 54.238 54.000 -0.265 0.000 0.876 120 D CB 0.637 41.358 40.800 -0.132 0.000 1.160 120 D HN 0.543 nan 8.370 nan 0.000 0.459 121 N N 3.507 122.016 118.700 -0.319 0.000 2.750 121 N HA 0.207 4.947 4.740 0.000 0.000 0.253 121 N C -2.682 172.753 175.510 -0.124 0.000 1.408 121 N CA -0.998 51.900 53.050 -0.255 0.000 0.780 121 N CB 1.743 40.039 38.487 -0.318 0.000 1.191 121 N HN 0.059 nan 8.380 nan 0.000 0.511 122 P HA 0.079 nan 4.420 nan 0.000 0.266 122 P C -1.656 175.631 177.300 -0.021 0.000 1.193 122 P CA -0.652 62.418 63.100 -0.049 0.000 0.770 122 P CB 0.521 32.194 31.700 -0.045 0.000 0.836 123 P HA -0.210 nan 4.420 nan 0.000 0.216 123 P C 1.390 178.708 177.300 0.030 0.000 1.150 123 P CA 1.373 64.480 63.100 0.012 0.000 0.843 123 P CB -0.040 31.667 31.700 0.011 0.000 0.787 124 E N -0.720 119.495 120.200 0.025 0.000 2.110 124 E HA -0.195 4.155 4.350 0.000 0.000 0.193 124 E C 1.816 178.469 176.600 0.088 0.000 0.988 124 E CA 0.777 57.204 56.400 0.045 0.000 0.804 124 E CB -0.452 29.256 29.700 0.013 0.000 0.745 124 E HN 0.052 nan 8.360 nan 0.000 0.458 125 L N 0.290 121.548 121.223 0.058 0.000 2.072 125 L HA -0.112 4.228 4.340 0.000 0.000 0.205 125 L C 2.242 179.208 176.870 0.159 0.000 1.079 125 L CA 1.163 56.064 54.840 0.102 0.000 0.752 125 L CB -0.367 41.706 42.059 0.024 0.000 0.906 125 L HN 0.006 nan 8.230 nan 0.000 0.436 126 V N 0.085 120.051 119.914 0.087 0.000 2.287 126 V HA -0.318 3.802 4.120 0.000 0.000 0.248 126 V C 2.300 178.448 176.094 0.089 0.000 1.053 126 V CA 2.055 64.401 62.300 0.076 0.000 1.027 126 V CB -0.868 30.980 31.823 0.042 0.000 0.646 126 V HN 0.454 nan 8.190 nan 0.000 0.447 127 D N -1.370 119.087 120.400 0.095 0.000 2.097 127 D HA -0.220 4.420 4.640 0.000 0.000 0.195 127 D C 1.716 178.081 176.300 0.108 0.000 0.989 127 D CA 1.536 55.587 54.000 0.084 0.000 0.827 127 D CB -0.322 40.527 40.800 0.082 0.000 0.966 127 D HN 0.654 nan 8.370 nan 0.000 0.456 128 W N 1.521 122.820 121.300 -0.001 0.000 2.355 128 W HA -0.094 4.566 4.660 -0.000 0.000 0.309 128 W C 2.131 178.656 176.519 0.009 0.000 1.206 128 W CA 1.091 58.437 57.345 0.002 0.000 1.284 128 W CB -0.437 29.024 29.460 0.002 0.000 1.145 128 W HN -0.101 nan 8.180 nan 0.000 0.502 129 L N 0.440 121.757 121.223 0.156 0.000 2.042 129 L HA -0.224 4.116 4.340 0.000 0.000 0.210 129 L C 2.714 179.507 176.870 -0.129 0.000 1.076 129 L CA 1.541 56.370 54.840 -0.019 0.000 0.749 129 L CB -1.377 40.762 42.059 0.134 0.000 0.893 129 L HN 0.113 nan 8.230 nan 0.000 0.432 130 A N -0.136 122.648 122.820 -0.061 0.000 1.902 130 A HA -0.144 4.176 4.320 0.000 0.000 0.217 130 A C 2.513 180.025 177.584 -0.120 0.000 1.181 130 A CA 1.661 53.660 52.037 -0.064 0.000 0.623 130 A CB -0.674 18.313 19.000 -0.022 0.000 0.818 130 A HN 0.404 nan 8.150 nan 0.000 0.443 131 A N -0.423 122.296 122.820 -0.168 0.000 1.930 131 A HA -0.010 4.310 4.320 0.000 0.000 0.217 131 A C 1.308 178.715 177.584 -0.295 0.000 1.175 131 A CA 0.872 52.786 52.037 -0.206 0.000 0.627 131 A CB -0.302 18.579 19.000 -0.197 0.000 0.815 131 A HN 0.490 nan 8.150 nan 0.000 0.443 135 T N 0.303 114.714 114.554 -0.239 0.000 2.746 135 T HA -0.098 4.252 4.350 0.000 0.000 0.267 135 T C 0.883 175.313 174.700 -0.450 0.000 1.039 135 T CA 1.503 63.365 62.100 -0.398 0.000 1.142 135 T CB -0.237 68.279 68.868 -0.588 0.000 0.866 135 T HN 0.201 nan 8.240 nan 0.000 0.444 136 Y N 0.620 120.859 120.300 -0.102 0.000 2.532 136 Y HA 0.426 4.976 4.550 0.000 0.000 0.283 136 Y C 1.689 177.546 175.900 -0.071 0.000 1.181 136 Y CA -0.679 57.370 58.100 -0.085 0.000 1.256 136 Y CB -0.400 38.003 38.460 -0.096 0.000 1.112 136 Y HN 0.291 nan 8.280 nan 0.000 0.521 137 G N 1.114 109.921 108.800 0.012 0.000 2.225 137 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 137 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 137 G C 0.002 174.905 174.900 0.004 0.000 1.024 137 G CA 0.119 45.218 45.100 -0.001 0.000 0.784 137 G HN 0.396 nan 8.290 nan 0.000 0.507 138 I N 0.150 120.725 120.570 0.009 0.000 2.365 138 I HA 0.262 4.432 4.170 0.000 0.000 0.291 138 I C 0.832 176.942 176.117 -0.011 0.000 1.004 138 I CA -0.562 60.736 61.300 -0.003 0.000 1.311 138 I CB 1.394 39.391 38.000 -0.005 0.000 1.401 138 I HN 0.028 nan 8.210 nan 0.000 0.491 139 K N 8.279 128.672 120.400 -0.012 0.000 2.312 139 K HA 0.355 4.675 4.320 0.000 0.000 0.287 139 K C -2.439 174.166 176.600 0.008 0.000 1.062 139 K CA -1.466 54.817 56.287 -0.006 0.000 0.934 139 K CB 0.818 33.311 32.500 -0.012 0.000 1.027 139 K HN 0.209 nan 8.250 nan 0.000 0.478 140 P HA 0.091 nan 4.420 nan 0.000 0.278 140 P C -1.374 175.965 177.300 0.065 0.000 1.238 140 P CA -0.296 62.824 63.100 0.032 0.000 0.794 140 P CB 0.774 32.487 31.700 0.022 0.000 0.955 141 E N 2.022 122.275 120.200 0.088 0.000 2.073 141 E HA 0.269 4.620 4.350 0.000 0.000 0.269 141 E C -0.931 175.707 176.600 0.065 0.000 0.917 141 E CA -0.758 55.718 56.400 0.125 0.000 0.757 141 E CB 0.579 30.389 29.700 0.184 0.000 1.111 141 E HN 0.085 nan 8.360 nan 0.000 0.410 142 V N 5.006 124.923 119.914 0.005 0.000 2.485 142 V HA -0.007 4.113 4.120 0.000 0.000 0.287 142 V C 0.224 176.284 176.094 -0.058 0.000 1.022 142 V CA 0.181 62.471 62.300 -0.016 0.000 1.067 142 V CB 0.803 32.600 31.823 -0.043 0.000 0.967 142 V HN 0.664 nan 8.190 nan 0.000 0.479 143 E N 4.289 124.491 120.200 0.002 0.000 2.001 143 E HA 0.418 4.768 4.350 0.000 0.000 0.279 143 E C 0.105 176.630 176.600 -0.125 0.000 1.045 143 E CA -0.205 56.130 56.400 -0.107 0.000 0.833 143 E CB 1.473 31.202 29.700 0.048 0.000 1.077 143 E HN 0.689 nan 8.360 nan 0.000 0.397 144 A N 3.910 126.614 122.820 -0.194 0.000 2.478 144 A HA 0.348 4.668 4.320 0.000 0.000 0.327 144 A C 0.133 177.688 177.584 -0.047 0.000 1.431 144 A CA -0.471 51.531 52.037 -0.058 0.000 1.014 144 A CB -0.491 18.482 19.000 -0.044 0.000 1.143 144 A HN 0.504 nan 8.150 nan 0.000 0.532 145 F N 0.349 120.421 119.950 0.204 0.000 2.789 145 F HA 0.172 4.699 4.527 -0.000 0.000 0.300 145 F C 0.803 176.756 175.800 0.256 0.000 1.132 145 F CA 0.510 58.668 58.000 0.264 0.000 1.404 145 F CB 0.491 39.696 39.000 0.341 0.000 1.114 145 F HN 0.436 nan 8.300 nan 0.000 0.584 146 D N -1.704 118.909 120.400 0.354 0.000 2.622 146 D HA 0.148 4.788 4.640 0.000 0.000 0.255 146 D C 0.509 176.944 176.300 0.225 0.000 1.246 146 D CA -0.530 53.659 54.000 0.315 0.000 0.795 146 D CB 1.452 42.413 40.800 0.267 0.000 1.369 146 D HN -0.104 nan 8.370 nan 0.000 0.425 147 L N 1.648 123.053 121.223 0.303 0.000 2.012 147 L HA -0.043 4.297 4.340 0.000 0.000 0.210 147 L C 1.248 178.290 176.870 0.286 0.000 1.073 147 L CA 1.932 56.956 54.840 0.307 0.000 0.748 147 L CB -0.816 41.504 42.059 0.436 0.000 0.891 147 L HN 0.526 nan 8.230 nan 0.000 0.431 151 F N 2.074 122.017 119.950 -0.012 0.000 2.171 151 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 151 F C 2.708 178.511 175.800 0.004 0.000 1.090 151 F CA 2.244 60.243 58.000 -0.001 0.000 1.293 151 F CB -0.257 38.751 39.000 0.012 0.000 1.013 151 F HN 0.124 nan 8.300 nan 0.000 0.486 152 Q N 0.711 120.618 119.800 0.179 0.000 2.079 152 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 152 Q C 2.209 178.243 176.000 0.058 0.000 0.974 152 Q CA 1.862 57.728 55.803 0.106 0.000 0.840 152 Q CB -0.589 28.203 28.738 0.091 0.000 0.898 152 Q HN 0.308 nan 8.270 nan 0.000 0.430 153 A N 0.267 123.106 122.820 0.031 0.000 1.902 153 A HA -0.080 4.240 4.320 0.000 0.000 0.217 153 A C 2.288 179.866 177.584 -0.009 0.000 1.181 153 A CA 2.018 54.056 52.037 0.002 0.000 0.623 153 A CB -1.210 17.775 19.000 -0.024 0.000 0.818 153 A HN 0.515 nan 8.150 nan 0.000 0.443 154 A N -0.155 122.647 122.820 -0.029 0.000 1.898 154 A HA 0.378 4.698 4.320 0.000 0.000 0.216 154 A C 1.760 179.345 177.584 0.003 0.000 1.181 154 A CA 1.350 53.366 52.037 -0.035 0.000 0.620 154 A CB -1.089 17.857 19.000 -0.090 0.000 0.819 154 A HN 1.089 nan 8.150 nan 0.000 0.442 158 A N 1.043 123.865 122.820 0.003 0.000 1.933 158 A HA 0.112 4.432 4.320 0.000 0.000 0.218 158 A C 1.964 179.551 177.584 0.005 0.000 1.175 158 A CA 1.857 53.897 52.037 0.005 0.000 0.628 158 A CB -0.565 18.442 19.000 0.011 0.000 0.814 158 A HN 0.503 nan 8.150 nan 0.000 0.444 159 A N -2.158 120.666 122.820 0.006 0.000 2.169 159 A HA 0.399 4.719 4.320 0.000 0.000 0.212 159 A C 1.856 179.439 177.584 -0.002 0.000 1.153 159 A CA 1.300 53.340 52.037 0.005 0.000 0.756 159 A CB -0.745 18.259 19.000 0.008 0.000 0.813 159 A HN 1.876 nan 8.150 nan 0.000 0.471 160 G N -2.154 106.644 108.800 -0.004 0.000 2.157 160 G HA2 -0.066 3.894 3.960 0.000 0.000 0.239 160 G HA3 -0.066 3.894 3.960 0.000 0.000 0.239 160 G C 1.127 176.018 174.900 -0.015 0.000 0.982 160 G CA 0.880 45.974 45.100 -0.010 0.000 0.650 160 G HN 1.342 nan 8.290 nan 0.000 0.527 161 A N -0.644 122.170 122.820 -0.011 0.000 1.969 161 A HA 0.511 4.831 4.320 0.000 0.000 0.218 161 A C 1.150 178.722 177.584 -0.019 0.000 1.169 161 A CA 1.358 53.386 52.037 -0.015 0.000 0.635 161 A CB -0.010 18.986 19.000 -0.005 0.000 0.810 161 A HN 0.833 nan 8.150 nan 0.000 0.445 162 I N 0.493 121.056 120.570 -0.012 0.000 2.406 162 I HA 0.316 4.486 4.170 0.000 0.000 0.290 162 I C -0.975 175.135 176.117 -0.012 0.000 0.999 162 I CA -0.784 60.509 61.300 -0.012 0.000 1.124 162 I CB 2.114 40.112 38.000 -0.004 0.000 1.289 162 I HN -0.160 nan 8.210 nan 0.000 0.441 163 V N 5.442 125.347 119.914 -0.015 0.000 2.539 163 V HA 0.790 4.910 4.120 0.000 0.000 0.292 163 V C 0.754 176.843 176.094 -0.008 0.000 1.045 163 V CA 0.039 62.330 62.300 -0.014 0.000 0.945 163 V CB 0.914 32.724 31.823 -0.022 0.000 0.993 163 V HN 1.090 nan 8.190 nan 0.000 0.464 164 G N 6.190 114.987 108.800 -0.006 0.000 2.741 164 G HA2 -0.115 3.845 3.960 0.000 0.000 0.222 164 G HA3 -0.115 3.845 3.960 0.000 0.000 0.222 164 G C -2.916 171.987 174.900 0.005 0.000 1.364 164 G CA -0.825 44.274 45.100 -0.002 0.000 0.866 164 G HN 0.690 nan 8.290 nan 0.000 0.555 165 P HA 0.397 nan 4.420 nan 0.000 0.268 165 P C 0.450 177.770 177.300 0.033 0.000 1.204 165 P CA -0.271 62.842 63.100 0.022 0.000 0.768 165 P CB 0.423 32.140 31.700 0.028 0.000 0.842 166 L N 3.207 124.447 121.223 0.030 0.000 2.426 166 L HA 0.165 4.505 4.340 0.000 0.000 0.271 166 L C 0.759 177.668 176.870 0.066 0.000 1.169 166 L CA 0.084 54.940 54.840 0.028 0.000 0.836 166 L CB 0.017 42.071 42.059 -0.008 0.000 1.112 166 L HN 0.518 nan 8.230 nan 0.000 0.465 167 H N 3.596 122.651 119.070 -0.025 0.000 2.646 167 H HA 0.540 5.096 4.556 0.000 0.000 0.328 167 H C -1.144 174.143 175.328 -0.068 0.000 0.998 167 H CA -0.407 55.620 56.048 -0.035 0.000 1.225 167 H CB 1.295 31.032 29.762 -0.042 0.000 1.457 167 H HN 0.463 nan 8.280 nan 0.000 0.505 168 I N 4.157 124.336 120.570 -0.652 0.000 2.569 168 I HA 0.318 4.488 4.170 0.000 0.000 0.296 168 I C -1.030 174.631 176.117 -0.759 0.000 1.028 168 I CA -0.729 60.234 61.300 -0.560 0.000 1.082 168 I CB 1.544 39.276 38.000 -0.446 0.000 1.264 168 I HN 0.660 nan 8.210 nan 0.000 0.429 169 Q N 6.227 125.717 119.800 -0.518 0.000 2.348 169 Q HA 0.394 4.734 4.340 0.000 0.000 0.265 169 Q C -1.829 173.972 176.000 -0.332 0.000 0.998 169 Q CA -0.707 54.862 55.803 -0.391 0.000 0.831 169 Q CB 1.018 29.644 28.738 -0.186 0.000 1.251 169 Q HN 0.524 nan 8.270 nan 0.000 0.456 170 F N 3.755 123.705 119.950 0.000 0.000 2.404 170 F HA 0.272 4.799 4.527 -0.000 0.000 0.359 170 F C 0.189 176.020 175.800 0.052 0.000 1.134 170 F CA -0.539 57.472 58.000 0.019 0.000 1.160 170 F CB 0.332 39.431 39.000 0.166 0.000 1.186 170 F HN 0.224 nan 8.300 nan 0.000 0.526 174 I N 2.237 122.829 120.570 0.037 0.000 2.371 174 I HA 0.230 4.400 4.170 0.000 0.000 0.290 174 I C 0.742 176.849 176.117 -0.017 0.000 1.028 174 I CA -0.507 60.764 61.300 -0.048 0.000 1.345 174 I CB 1.427 39.334 38.000 -0.155 0.000 1.407 174 I HN -0.085 nan 8.210 nan 0.000 0.501 175 K N 6.732 127.112 120.400 -0.033 0.000 2.484 175 K HA -0.057 4.263 4.320 0.000 0.000 0.280 175 K C 0.356 176.973 176.600 0.029 0.000 1.013 175 K CA 0.389 56.679 56.287 0.004 0.000 1.029 175 K CB 0.251 32.751 32.500 -0.001 0.000 0.902 175 K HN 0.737 nan 8.250 nan 0.000 0.481 176 N N -0.460 118.274 118.700 0.058 0.000 2.980 176 N HA -0.197 4.544 4.740 0.000 0.000 0.219 176 N C -0.646 174.938 175.510 0.123 0.000 0.883 176 N CA 1.503 54.604 53.050 0.086 0.000 1.018 176 N CB -1.228 37.316 38.487 0.095 0.000 1.041 176 N HN 0.623 nan 8.380 nan 0.000 0.592 180 V N 1.779 121.618 119.914 -0.125 0.000 2.450 180 V HA 0.278 4.398 4.120 0.000 0.000 0.281 180 V C 0.303 176.413 176.094 0.028 0.000 1.019 180 V CA 0.785 63.016 62.300 -0.116 0.000 1.062 180 V CB -0.013 31.527 31.823 -0.471 0.000 0.979 180 V HN 0.632 nan 8.190 nan 0.000 0.477 181 D N 3.978 124.468 120.400 0.149 0.000 2.890 181 D HA 0.246 4.886 4.640 0.000 0.000 0.233 181 D C 0.706 176.973 176.300 -0.054 0.000 1.306 181 D CA -0.688 53.351 54.000 0.066 0.000 0.929 181 D CB 1.875 42.638 40.800 -0.061 0.000 1.512 181 D HN 0.380 nan 8.370 nan 0.000 0.568 182 R N 2.782 123.082 120.500 -0.334 0.000 2.073 182 R HA -0.109 4.231 4.340 0.000 0.000 0.234 182 R C 1.578 177.596 176.300 -0.470 0.000 1.134 182 R CA 1.696 57.284 56.100 -0.853 0.000 0.952 182 R CB 0.012 29.686 30.300 -1.043 0.000 0.850 182 R HN 0.468 nan 8.270 nan 0.000 0.433 183 E N -0.183 119.832 120.200 -0.309 0.000 2.110 183 E HA -0.136 4.214 4.350 0.000 0.000 0.193 183 E C 1.998 178.466 176.600 -0.221 0.000 0.988 183 E CA 1.573 57.837 56.400 -0.228 0.000 0.804 183 E CB -0.085 29.510 29.700 -0.175 0.000 0.745 183 E HN 0.238 nan 8.360 nan 0.000 0.458 184 V N 1.563 121.311 119.914 -0.276 0.000 2.358 184 V HA -0.228 3.892 4.120 0.000 0.000 0.246 184 V C 2.434 178.165 176.094 -0.605 0.000 1.047 184 V CA 1.237 63.298 62.300 -0.398 0.000 1.035 184 V CB -0.457 31.095 31.823 -0.453 0.000 0.658 184 V HN 0.168 nan 8.190 nan 0.000 0.452 185 L N 0.386 121.309 121.223 -0.500 0.000 2.046 185 L HA -0.168 4.172 4.340 0.000 0.000 0.208 185 L C 2.373 179.006 176.870 -0.396 0.000 1.077 185 L CA 1.947 56.519 54.840 -0.447 0.000 0.747 185 L CB -0.724 41.239 42.059 -0.161 0.000 0.896 185 L HN 0.376 nan 8.230 nan 0.000 0.432 186 E N -1.374 118.647 120.200 -0.298 0.000 2.077 186 E HA -0.267 4.084 4.350 0.000 0.000 0.193 186 E C 2.050 178.551 176.600 -0.166 0.000 0.989 186 E CA 1.473 57.742 56.400 -0.218 0.000 0.800 186 E CB -0.310 29.287 29.700 -0.173 0.000 0.746 186 E HN 0.522 nan 8.360 nan 0.000 0.452 187 F N 0.432 120.223 119.950 -0.265 0.000 2.186 187 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 187 F C 1.914 177.619 175.800 -0.158 0.000 1.090 187 F CA 1.090 58.981 58.000 -0.183 0.000 1.307 187 F CB -0.095 38.813 39.000 -0.153 0.000 1.019 187 F HN 0.003 nan 8.300 nan 0.000 0.489 188 Y N 0.211 120.237 120.300 -0.458 0.000 2.128 188 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 188 Y C 2.690 178.087 175.900 -0.838 0.000 1.154 188 Y CA 1.451 59.057 58.100 -0.823 0.000 1.149 188 Y CB -1.352 36.244 38.460 -1.440 0.000 0.976 188 Y HN -0.098 nan 8.280 nan 0.000 0.505 189 V N -0.051 119.497 119.914 -0.609 0.000 2.343 189 V HA -0.305 3.816 4.120 0.000 0.000 0.247 189 V C 2.204 178.114 176.094 -0.308 0.000 1.051 189 V CA 1.967 63.964 62.300 -0.505 0.000 1.036 189 V CB -0.783 30.745 31.823 -0.491 0.000 0.654 189 V HN 0.375 nan 8.190 nan 0.000 0.451 190 Q N -0.246 119.370 119.800 -0.307 0.000 2.084 190 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 190 Q C 2.373 178.168 176.000 -0.341 0.000 0.978 190 Q CA 2.129 57.772 55.803 -0.266 0.000 0.844 190 Q CB -0.376 28.218 28.738 -0.241 0.000 0.898 190 Q HN 0.651 nan 8.270 nan 0.000 0.426 191 T N 1.331 115.569 114.554 -0.527 0.000 2.777 191 T HA -0.127 4.223 4.350 0.000 0.000 0.266 191 T C 1.749 176.216 174.700 -0.387 0.000 1.040 191 T CA 0.926 62.706 62.100 -0.534 0.000 1.141 191 T CB -0.252 68.197 68.868 -0.698 0.000 0.868 191 T HN 0.133 nan 8.240 nan 0.000 0.444 192 L N 1.381 122.420 121.223 -0.307 0.000 2.046 192 L HA 0.007 4.348 4.340 0.000 0.000 0.208 192 L C 2.345 179.141 176.870 -0.124 0.000 1.077 192 L CA 1.854 56.586 54.840 -0.179 0.000 0.747 192 L CB -0.458 41.577 42.059 -0.040 0.000 0.896 192 L HN 0.074 nan 8.230 nan 0.000 0.432 193 K N -0.686 119.648 120.400 -0.111 0.000 2.097 193 K HA -0.243 4.077 4.320 0.000 0.000 0.206 193 K C 2.423 178.979 176.600 -0.073 0.000 1.049 193 K CA 1.547 57.799 56.287 -0.058 0.000 0.933 193 K CB -0.124 32.350 32.500 -0.044 0.000 0.717 193 K HN 0.324 nan 8.250 nan 0.000 0.442 194 R N 0.456 120.886 120.500 -0.116 0.000 2.075 194 R HA -0.069 4.272 4.340 0.000 0.000 0.232 194 R C 2.155 178.401 176.300 -0.091 0.000 1.126 194 R CA 1.248 57.291 56.100 -0.096 0.000 0.963 194 R CB -0.097 30.135 30.300 -0.114 0.000 0.858 194 R HN 0.179 nan 8.270 nan 0.000 0.435 195 L N -1.081 120.057 121.223 -0.142 0.000 2.127 195 L HA 0.102 4.442 4.340 0.000 0.000 0.203 195 L C 0.973 177.794 176.870 -0.082 0.000 1.080 195 L CA 0.528 55.290 54.840 -0.130 0.000 0.768 195 L CB 0.153 42.068 42.059 -0.241 0.000 0.924 195 L HN 0.027 nan 8.230 nan 0.000 0.444 196 S N -0.985 114.670 115.700 -0.076 0.000 2.279 196 S HA 0.331 4.801 4.470 0.000 0.000 0.176 196 S C -2.011 172.581 174.600 -0.013 0.000 1.554 196 S CA -1.146 57.032 58.200 -0.038 0.000 1.242 196 S CB 0.801 63.978 63.200 -0.039 0.000 1.163 196 S HN -0.149 nan 8.310 nan 0.000 0.449 197 P HA -0.068 nan 4.420 nan 0.000 0.220 197 P C 0.751 178.070 177.300 0.032 0.000 1.148 197 P CA 0.955 64.061 63.100 0.010 0.000 0.803 197 P CB 0.039 31.742 31.700 0.005 0.000 0.782 198 D N -1.351 119.067 120.400 0.030 0.000 2.328 198 D HA 0.125 4.765 4.640 0.000 0.000 0.221 198 D C 0.496 176.831 176.300 0.058 0.000 1.072 198 D CA -0.293 53.731 54.000 0.041 0.000 0.850 198 D CB -0.620 40.196 40.800 0.028 0.000 0.922 198 D HN -0.010 nan 8.370 nan 0.000 0.516 199 A N 0.794 123.653 122.820 0.065 0.000 2.386 199 A HA 0.507 4.827 4.320 0.000 0.000 0.248 199 A C 0.722 178.397 177.584 0.152 0.000 1.082 199 A CA -0.104 51.984 52.037 0.085 0.000 0.789 199 A CB 0.204 19.237 19.000 0.054 0.000 1.025 199 A HN 0.322 nan 8.150 nan 0.000 0.490 200 T N -0.124 114.534 114.554 0.173 0.000 2.945 200 T HA 0.776 5.126 4.350 0.000 0.000 0.286 200 T C -0.401 174.409 174.700 0.183 0.000 1.025 200 T CA -0.652 61.594 62.100 0.243 0.000 1.039 200 T CB 1.302 70.345 68.868 0.291 0.000 1.068 200 T HN 1.224 nan 8.240 nan 0.000 0.497 201 W N -0.390 120.917 121.300 0.012 0.000 3.118 201 W HA 0.632 5.292 4.660 0.000 0.000 0.328 201 W C -2.042 174.431 176.519 -0.078 0.000 1.239 201 W CA -1.148 55.996 57.345 -0.336 0.000 1.176 201 W CB 0.917 30.131 29.460 -0.410 0.000 1.433 201 W HN 0.663 nan 8.180 nan 0.000 0.562 202 T N 1.514 116.073 114.554 0.008 0.000 2.848 202 T HA 0.529 4.879 4.350 0.000 0.000 0.285 202 T C -0.055 174.813 174.700 0.280 0.000 0.995 202 T CA -0.441 61.726 62.100 0.112 0.000 0.970 202 T CB 1.729 70.694 68.868 0.162 0.000 0.976 202 T HN 0.714 nan 8.240 nan 0.000 0.441 203 G N 1.293 110.323 108.800 0.383 0.000 2.325 203 G HA2 0.612 4.572 3.960 0.000 0.000 0.298 203 G HA3 0.612 4.572 3.960 0.000 0.000 0.298 203 G C -0.677 174.355 174.900 0.221 0.000 1.134 203 G CA -0.605 44.761 45.100 0.443 0.000 0.876 203 G HN 0.937 nan 8.290 nan 0.000 0.452 204 A N 1.747 124.672 122.820 0.176 0.000 2.356 204 A HA 0.892 5.212 4.320 0.000 0.000 0.310 204 A C 0.200 177.834 177.584 0.084 0.000 1.075 204 A CA -0.212 51.879 52.037 0.089 0.000 0.746 204 A CB 1.747 20.765 19.000 0.032 0.000 1.221 204 A HN 1.320 nan 8.150 nan 0.000 0.443 205 G N 0.956 109.788 108.800 0.053 0.000 2.452 205 G HA2 0.578 4.538 3.960 0.000 0.000 0.324 205 G HA3 0.578 4.538 3.960 0.000 0.000 0.324 205 G C -1.076 173.849 174.900 0.043 0.000 1.214 205 G CA -0.395 44.735 45.100 0.050 0.000 0.947 205 G HN 0.512 nan 8.290 nan 0.000 0.478 206 I N 1.582 122.186 120.570 0.057 0.000 2.392 206 I HA 0.646 4.816 4.170 0.000 0.000 0.295 206 I C 1.072 177.205 176.117 0.028 0.000 0.985 206 I CA 1.135 62.453 61.300 0.029 0.000 1.221 206 I CB 1.337 39.343 38.000 0.010 0.000 1.366 206 I HN 1.085 nan 8.210 nan 0.000 0.467 207 G N 6.027 114.819 108.800 -0.015 0.000 2.514 207 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 207 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 207 G C 0.866 175.707 174.900 -0.098 0.000 1.150 207 G CA 0.338 45.407 45.100 -0.052 0.000 0.959 207 G HN 0.788 nan 8.290 nan 0.000 0.556 208 R N 0.415 120.793 120.500 -0.204 0.000 2.280 208 R HA 0.088 4.428 4.340 0.000 0.000 0.207 208 R C 1.473 177.564 176.300 -0.347 0.000 1.043 208 R CA 1.783 57.711 56.100 -0.287 0.000 1.006 208 R CB -0.273 29.816 30.300 -0.352 0.000 0.885 208 R HN 0.669 nan 8.270 nan 0.000 0.467 209 H N 0.474 119.495 119.070 -0.082 0.000 2.529 209 H HA 0.068 4.625 4.556 0.000 0.000 0.277 209 H C 1.375 176.621 175.328 -0.136 0.000 1.004 209 H CA 0.134 56.103 56.048 -0.132 0.000 1.167 209 H CB 0.441 30.127 29.762 -0.128 0.000 1.445 209 H HN 0.438 nan 8.280 nan 0.000 0.554 210 Q N 1.147 120.936 119.800 -0.017 0.000 2.030 210 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 210 Q C 1.842 177.815 176.000 -0.045 0.000 0.986 210 Q CA 1.252 57.042 55.803 -0.022 0.000 0.843 210 Q CB 0.081 28.806 28.738 -0.021 0.000 0.904 210 Q HN 0.414 nan 8.270 nan 0.000 0.420 211 L N 0.398 121.586 121.223 -0.060 0.000 2.156 211 L HA -0.035 4.305 4.340 0.000 0.000 0.208 211 L C 1.383 178.179 176.870 -0.123 0.000 1.095 211 L CA 0.368 55.171 54.840 -0.061 0.000 0.770 211 L CB -0.387 41.649 42.059 -0.039 0.000 0.914 211 L HN 0.213 nan 8.230 nan 0.000 0.439 215 R N -0.525 119.923 120.500 -0.087 0.000 2.073 215 R HA -0.155 4.185 4.340 0.000 0.000 0.234 215 R C 1.820 178.081 176.300 -0.066 0.000 1.134 215 R CA 1.965 57.986 56.100 -0.131 0.000 0.952 215 R CB -0.270 30.056 30.300 0.042 0.000 0.850 215 R HN 0.684 nan 8.270 nan 0.000 0.433 216 W N 0.771 122.032 121.300 -0.065 0.000 2.388 216 W HA -0.012 4.648 4.660 0.000 0.000 0.294 216 W C 2.403 178.953 176.519 0.052 0.000 1.212 216 W CA 0.432 57.776 57.345 -0.002 0.000 1.271 216 W CB -1.112 28.385 29.460 0.061 0.000 1.126 216 W HN 0.041 nan 8.180 nan 0.000 0.535 217 S N 0.761 116.633 115.700 0.286 0.000 2.368 217 S HA -0.156 4.314 4.470 0.000 0.000 0.225 217 S C 2.018 176.551 174.600 -0.112 0.000 1.030 217 S CA 1.298 59.589 58.200 0.153 0.000 0.999 217 S CB -0.709 62.511 63.200 0.033 0.000 0.844 217 S HN 0.149 nan 8.310 nan 0.000 0.459 218 L N 1.226 122.333 121.223 -0.193 0.000 2.083 218 L HA -0.133 4.207 4.340 0.000 0.000 0.209 218 L C 2.567 179.290 176.870 -0.245 0.000 1.083 218 L CA 1.285 55.950 54.840 -0.291 0.000 0.752 218 L CB -0.467 41.319 42.059 -0.455 0.000 0.899 218 L HN 0.332 nan 8.230 nan 0.000 0.433 219 E N -0.114 119.944 120.200 -0.236 0.000 2.072 219 E HA -0.166 4.184 4.350 0.000 0.000 0.191 219 E C 2.005 178.626 176.600 0.035 0.000 0.985 219 E CA 0.975 57.336 56.400 -0.065 0.000 0.801 219 E CB -0.030 29.671 29.700 0.000 0.000 0.750 219 E HN 0.459 nan 8.360 nan 0.000 0.452 220 L N -0.428 120.865 121.223 0.116 0.000 2.591 220 L HA 0.185 4.525 4.340 0.000 0.000 0.228 220 L C 1.086 178.113 176.870 0.263 0.000 1.133 220 L CA 0.243 55.227 54.840 0.239 0.000 0.880 220 L CB 0.242 42.542 42.059 0.401 0.000 1.033 220 L HN 0.273 nan 8.230 nan 0.000 0.450 221 G N 0.004 108.817 108.800 0.023 0.000 2.137 221 G HA2 -0.194 3.766 3.960 0.000 0.000 0.237 221 G HA3 -0.194 3.766 3.960 0.000 0.000 0.237 221 G C 0.380 174.974 174.900 -0.510 0.000 1.002 221 G CA -0.106 44.915 45.100 -0.133 0.000 0.702 221 G HN 0.507 nan 8.290 nan 0.000 0.515 222 G N -1.491 106.755 108.800 -0.923 0.000 2.642 222 G HA2 0.696 4.656 3.960 0.000 0.000 0.291 222 G HA3 0.696 4.656 3.960 0.000 0.000 0.291 222 G C -0.396 173.755 174.900 -1.248 0.000 1.345 222 G CA -0.723 43.251 45.100 -1.877 0.000 1.043 222 G HN 0.352 nan 8.290 nan 0.000 0.528 223 H N -2.144 116.546 119.070 -0.634 0.000 2.737 223 H HA 0.480 5.036 4.556 0.000 0.000 0.358 223 H C -0.615 174.623 175.328 -0.151 0.000 1.187 223 H CA -0.391 55.493 56.048 -0.272 0.000 1.221 223 H CB 1.751 31.418 29.762 -0.159 0.000 1.799 223 H HN 0.443 nan 8.280 nan 0.000 0.568 224 C N 0.847 120.176 119.300 0.048 0.000 2.397 224 C HA 0.588 5.048 4.460 0.000 0.000 0.343 224 C C 0.503 175.525 174.990 0.054 0.000 1.188 224 C CA -0.689 58.351 59.018 0.035 0.000 1.992 224 C CB 1.475 29.223 27.740 0.014 0.000 2.358 224 C HN 0.741 nan 8.230 nan 0.000 0.518 225 R N 0.826 121.355 120.500 0.048 0.000 2.621 225 R HA 0.679 5.019 4.340 0.000 0.000 0.284 225 R C -0.835 175.484 176.300 0.032 0.000 0.998 225 R CA 0.106 56.231 56.100 0.042 0.000 0.895 225 R CB 2.008 32.328 30.300 0.034 0.000 1.195 225 R HN 0.875 nan 8.270 nan 0.000 0.450 226 T N 1.237 115.811 114.554 0.034 0.000 2.696 226 T HA 0.867 5.217 4.350 0.000 0.000 0.291 226 T C -1.098 173.624 174.700 0.037 0.000 1.095 226 T CA 0.131 62.247 62.100 0.028 0.000 1.026 226 T CB 1.645 70.526 68.868 0.023 0.000 1.390 226 T HN 0.994 nan 8.240 nan 0.000 0.513 227 G N 0.125 108.942 108.800 0.029 0.000 2.335 227 G HA2 0.081 4.042 3.960 0.000 0.000 0.592 227 G HA3 0.081 4.042 3.960 0.000 0.000 0.592 227 G C 0.261 175.174 174.900 0.021 0.000 1.442 227 G CA -0.319 44.802 45.100 0.035 0.000 0.976 227 G HN 0.842 nan 8.290 nan 0.000 0.652 228 L N 0.145 121.379 121.223 0.017 0.000 2.265 228 L HA -0.009 4.331 4.340 0.000 0.000 0.215 228 L C 2.677 179.543 176.870 -0.007 0.000 1.117 228 L CA 1.929 56.770 54.840 0.002 0.000 0.782 228 L CB -0.109 41.950 42.059 -0.000 0.000 0.914 228 L HN 0.873 nan 8.230 nan 0.000 0.441 229 E N 0.367 120.568 120.200 0.002 0.000 2.110 229 E HA -0.245 4.105 4.350 0.000 0.000 0.193 229 E C 1.250 177.835 176.600 -0.025 0.000 0.988 229 E CA 1.679 58.066 56.400 -0.022 0.000 0.804 229 E CB 0.170 29.876 29.700 0.010 0.000 0.745 229 E HN 0.479 nan 8.360 nan 0.000 0.458 230 D N -0.442 119.953 120.400 -0.008 0.000 2.324 230 D HA 0.042 4.682 4.640 0.000 0.000 0.212 230 D C 0.012 176.301 176.300 -0.018 0.000 0.984 230 D CA 0.462 54.455 54.000 -0.011 0.000 0.885 230 D CB 0.232 41.033 40.800 0.001 0.000 0.996 230 D HN 0.053 nan 8.370 nan 0.000 0.505 231 N N -0.338 118.352 118.700 -0.016 0.000 2.493 231 N HA 0.049 4.789 4.740 0.000 0.000 0.279 231 N C 0.004 175.502 175.510 -0.019 0.000 1.082 231 N CA -0.387 52.649 53.050 -0.023 0.000 0.963 231 N CB 1.863 40.334 38.487 -0.026 0.000 1.627 231 N HN -0.215 nan 8.380 nan 0.000 0.499 232 V N 0.406 120.306 119.914 -0.023 0.000 3.647 232 V HA 0.502 4.623 4.120 0.000 0.000 0.279 232 V C 0.474 176.556 176.094 -0.019 0.000 1.314 232 V CA 0.377 62.666 62.300 -0.019 0.000 1.125 232 V CB -0.575 31.236 31.823 -0.020 0.000 0.907 232 V HN 0.443 nan 8.190 nan 0.000 0.434 233 R N -0.195 120.290 120.500 -0.024 0.000 2.460 233 R HA 0.527 4.867 4.340 0.000 0.000 0.303 233 R C 0.508 176.794 176.300 -0.024 0.000 0.968 233 R CA -0.686 55.399 56.100 -0.025 0.000 0.889 233 R CB 2.133 32.413 30.300 -0.033 0.000 1.123 233 R HN 0.170 nan 8.270 nan 0.000 0.455 234 L N 1.572 122.783 121.223 -0.019 0.000 2.131 234 L HA -0.043 4.297 4.340 0.000 0.000 0.206 234 L C 0.027 176.884 176.870 -0.022 0.000 1.087 234 L CA 1.940 56.770 54.840 -0.017 0.000 0.767 234 L CB -0.072 41.980 42.059 -0.012 0.000 0.917 234 L HN 0.808 nan 8.230 nan 0.000 0.441 235 D N -4.604 115.781 120.400 -0.025 0.000 2.759 235 D HA 0.121 4.761 4.640 0.000 0.000 0.321 235 D C 0.444 176.723 176.300 -0.034 0.000 1.267 235 D CA -0.665 53.317 54.000 -0.030 0.000 0.933 235 D CB 0.521 41.307 40.800 -0.023 0.000 1.431 235 D HN -0.227 nan 8.370 nan 0.000 0.504 236 K N -1.055 119.323 120.400 -0.037 0.000 2.211 236 K HA -0.074 4.246 4.320 0.000 0.000 0.204 236 K C 0.565 177.148 176.600 -0.029 0.000 1.047 236 K CA 1.334 57.598 56.287 -0.038 0.000 0.935 236 K CB -0.094 32.383 32.500 -0.038 0.000 0.728 236 K HN 0.319 nan 8.250 nan 0.000 0.452 237 N N -0.586 118.101 118.700 -0.023 0.000 2.294 237 N HA 0.012 4.752 4.740 0.000 0.000 0.186 237 N C -0.424 175.076 175.510 -0.017 0.000 1.107 237 N CA 0.414 53.453 53.050 -0.018 0.000 0.884 237 N CB 1.167 39.645 38.487 -0.015 0.000 1.030 237 N HN -0.006 nan 8.380 nan 0.000 0.482 238 T N 1.185 115.728 114.554 -0.018 0.000 2.841 238 T HA 0.484 4.834 4.350 0.000 0.000 0.283 238 T C 0.246 174.936 174.700 -0.016 0.000 1.000 238 T CA -0.583 61.508 62.100 -0.015 0.000 0.977 238 T CB 2.200 71.060 68.868 -0.013 0.000 0.979 238 T HN -0.118 nan 8.240 nan 0.000 0.446 239 L N 2.112 123.326 121.223 -0.014 0.000 2.395 239 L HA 0.564 4.904 4.340 0.000 0.000 0.269 239 L C 0.899 177.762 176.870 -0.012 0.000 1.133 239 L CA -0.909 53.922 54.840 -0.014 0.000 0.812 239 L CB 0.567 42.618 42.059 -0.013 0.000 1.125 239 L HN 0.768 nan 8.230 nan 0.000 0.452 240 A N 4.599 127.412 122.820 -0.011 0.000 2.454 240 A HA 0.306 4.626 4.320 0.000 0.000 0.260 240 A C -1.495 176.085 177.584 -0.006 0.000 1.106 240 A CA -1.064 50.968 52.037 -0.008 0.000 0.780 240 A CB -0.063 18.933 19.000 -0.006 0.000 1.044 240 A HN 0.615 nan 8.150 nan 0.000 0.498 241 P HA -0.012 nan 4.420 nan 0.000 0.229 241 P C 0.191 177.490 177.300 -0.002 0.000 1.160 241 P CA 1.323 64.421 63.100 -0.004 0.000 0.777 241 P CB 0.068 31.766 31.700 -0.003 0.000 0.814 242 S N -2.819 112.881 115.700 0.001 0.000 2.636 242 S HA 0.278 4.748 4.470 0.000 0.000 0.266 242 S C 0.519 175.124 174.600 0.009 0.000 1.147 242 S CA -0.846 57.356 58.200 0.004 0.000 0.815 242 S CB 0.182 63.386 63.200 0.006 0.000 1.119 242 S HN -0.254 nan 8.310 nan 0.000 0.470 243 N N 0.601 119.310 118.700 0.015 0.000 2.244 243 N HA -0.018 4.722 4.740 0.000 0.000 0.183 243 N C 1.950 177.475 175.510 0.026 0.000 1.016 243 N CA 1.433 54.497 53.050 0.023 0.000 0.866 243 N CB -0.683 37.824 38.487 0.033 0.000 0.980 243 N HN 0.774 nan 8.380 nan 0.000 0.430 244 A N 1.158 123.992 122.820 0.025 0.000 1.933 244 A HA -0.015 4.305 4.320 0.000 0.000 0.218 244 A C 2.367 179.960 177.584 0.014 0.000 1.175 244 A CA 1.767 53.818 52.037 0.023 0.000 0.628 244 A CB -0.596 18.417 19.000 0.023 0.000 0.814 244 A HN 0.311 nan 8.150 nan 0.000 0.444 245 A N -0.347 122.479 122.820 0.010 0.000 1.933 245 A HA 0.001 4.321 4.320 0.000 0.000 0.218 245 A C 2.131 179.719 177.584 0.006 0.000 1.175 245 A CA 1.434 53.475 52.037 0.006 0.000 0.628 245 A CB -0.506 18.496 19.000 0.003 0.000 0.814 245 A HN 0.477 nan 8.150 nan 0.000 0.444 246 L N -0.718 120.510 121.223 0.009 0.000 2.109 246 L HA -0.106 4.234 4.340 0.000 0.000 0.207 246 L C 2.450 179.329 176.870 0.014 0.000 1.086 246 L CA 0.686 55.532 54.840 0.009 0.000 0.760 246 L CB -0.455 41.611 42.059 0.010 0.000 0.910 246 L HN 0.224 nan 8.230 nan 0.000 0.437 247 V N -0.056 119.869 119.914 0.018 0.000 2.343 247 V HA -0.281 3.839 4.120 0.000 0.000 0.247 247 V C 2.667 178.768 176.094 0.012 0.000 1.051 247 V CA 1.759 64.070 62.300 0.019 0.000 1.036 247 V CB -0.680 31.157 31.823 0.024 0.000 0.654 247 V HN 0.458 nan 8.190 nan 0.000 0.451 248 R N -0.220 120.285 120.500 0.008 0.000 2.105 248 R HA -0.211 4.129 4.340 0.000 0.000 0.239 248 R C 2.366 178.672 176.300 0.009 0.000 1.135 248 R CA 1.798 57.901 56.100 0.005 0.000 0.967 248 R CB -0.191 30.110 30.300 0.002 0.000 0.861 248 R HN 0.604 nan 8.270 nan 0.000 0.442 249 Q N -0.349 119.457 119.800 0.011 0.000 2.061 249 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 249 Q C 2.154 178.169 176.000 0.024 0.000 0.984 249 Q CA 1.897 57.708 55.803 0.014 0.000 0.846 249 Q CB 0.040 28.783 28.738 0.009 0.000 0.902 249 Q HN 0.229 nan 8.270 nan 0.000 0.421 250 V N 0.698 120.627 119.914 0.024 0.000 2.427 250 V HA -0.228 3.892 4.120 0.000 0.000 0.248 250 V C 2.234 178.350 176.094 0.037 0.000 1.051 250 V CA 1.628 63.947 62.300 0.031 0.000 1.048 250 V CB -0.906 30.931 31.823 0.024 0.000 0.666 250 V HN 0.376 nan 8.190 nan 0.000 0.456 251 A N -0.252 122.582 122.820 0.024 0.000 1.933 251 A HA -0.252 4.069 4.320 0.000 0.000 0.218 251 A C 2.168 179.768 177.584 0.027 0.000 1.175 251 A CA 1.943 53.991 52.037 0.019 0.000 0.628 251 A CB -0.427 18.575 19.000 0.003 0.000 0.814 251 A HN 0.628 nan 8.150 nan 0.000 0.444 252 E N -0.393 119.823 120.200 0.027 0.000 2.208 252 E HA -0.037 4.314 4.350 0.000 0.000 0.193 252 E C 1.865 178.494 176.600 0.048 0.000 0.988 252 E CA 0.598 57.014 56.400 0.026 0.000 0.828 252 E CB -0.190 29.519 29.700 0.015 0.000 0.763 252 E HN 0.621 nan 8.360 nan 0.000 0.478 253 L N 0.313 121.586 121.223 0.083 0.000 2.093 253 L HA -0.207 4.133 4.340 0.000 0.000 0.208 253 L C 2.507 179.520 176.870 0.239 0.000 1.085 253 L CA 0.636 55.581 54.840 0.175 0.000 0.755 253 L CB -0.367 41.809 42.059 0.196 0.000 0.904 253 L HN 0.317 nan 8.230 nan 0.000 0.435 254 C N 0.221 119.606 119.300 0.141 0.000 2.398 254 C HA -0.183 4.277 4.460 0.000 0.000 0.276 254 C C 2.623 177.677 174.990 0.106 0.000 1.222 254 C CA 0.947 60.036 59.018 0.119 0.000 1.746 254 C CB -0.841 26.935 27.740 0.059 0.000 2.039 254 C HN 0.538 nan 8.230 nan 0.000 0.470 255 E N 0.427 120.663 120.200 0.061 0.000 2.077 255 E HA -0.256 4.094 4.350 0.000 0.000 0.193 255 E C 2.131 178.736 176.600 0.008 0.000 0.989 255 E CA 1.203 57.620 56.400 0.028 0.000 0.800 255 E CB -0.345 29.361 29.700 0.010 0.000 0.746 255 E HN 0.694 nan 8.360 nan 0.000 0.452 256 E N 0.254 120.444 120.200 -0.016 0.000 2.118 256 E HA -0.195 4.155 4.350 0.000 0.000 0.195 256 E C 1.081 177.534 176.600 -0.245 0.000 0.992 256 E CA 1.013 57.323 56.400 -0.150 0.000 0.804 256 E CB 0.019 29.584 29.700 -0.225 0.000 0.741 256 E HN 0.349 nan 8.360 nan 0.000 0.458 257 Y N -0.739 119.570 120.300 0.014 0.000 2.461 257 Y HA 0.244 4.794 4.550 0.000 0.000 0.277 257 Y C 1.357 177.262 175.900 0.009 0.000 1.182 257 Y CA 0.445 58.555 58.100 0.017 0.000 1.276 257 Y CB 0.874 39.348 38.460 0.022 0.000 1.087 257 Y HN 0.207 nan 8.280 nan 0.000 0.519 258 G N 1.092 109.946 108.800 0.090 0.000 2.179 258 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 258 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 258 G C 0.188 175.124 174.900 0.059 0.000 1.010 258 G CA -0.225 44.909 45.100 0.056 0.000 0.736 258 G HN 0.357 nan 8.290 nan 0.000 0.513 259 R N 0.952 121.497 120.500 0.075 0.000 2.295 259 R HA 0.423 4.763 4.340 0.000 0.000 0.324 259 R C -2.342 173.980 176.300 0.035 0.000 0.968 259 R CA -1.831 54.297 56.100 0.047 0.000 0.837 259 R CB 1.937 32.259 30.300 0.036 0.000 1.133 259 R HN 0.145 nan 8.270 nan 0.000 0.450 260 P HA 0.019 nan 4.420 nan 0.000 0.275 260 P C -0.163 177.145 177.300 0.013 0.000 1.228 260 P CA -0.293 62.816 63.100 0.015 0.000 0.786 260 P CB 0.847 32.552 31.700 0.008 0.000 0.927 261 V N 2.592 122.509 119.914 0.005 0.000 2.446 261 V HA 0.149 4.270 4.120 0.000 0.000 0.276 261 V C 1.197 177.285 176.094 -0.010 0.000 1.030 261 V CA -0.135 62.164 62.300 -0.001 0.000 1.033 261 V CB -0.261 31.553 31.823 -0.015 0.000 0.993 261 V HN 0.719 nan 8.190 nan 0.000 0.477 262 A N 5.058 127.877 122.820 -0.002 0.000 2.511 262 A HA 0.454 4.774 4.320 0.000 0.000 0.242 262 A C 0.939 178.505 177.584 -0.028 0.000 1.069 262 A CA 0.275 52.305 52.037 -0.011 0.000 0.763 262 A CB 0.015 19.008 19.000 -0.011 0.000 1.001 262 A HN 1.018 nan 8.150 nan 0.000 0.498 263 T N -0.429 114.109 114.554 -0.027 0.000 2.754 263 T HA 0.491 4.841 4.350 0.000 0.000 0.286 263 T C 1.436 176.135 174.700 -0.002 0.000 0.997 263 T CA -0.018 62.063 62.100 -0.032 0.000 0.982 263 T CB 0.870 69.724 68.868 -0.023 0.000 1.027 263 T HN 1.227 nan 8.240 nan 0.000 0.529 264 A N 0.671 123.516 122.820 0.042 0.000 1.902 264 A HA 0.164 4.484 4.320 0.000 0.000 0.217 264 A C 2.658 180.266 177.584 0.040 0.000 1.181 264 A CA 1.907 54.001 52.037 0.096 0.000 0.623 264 A CB -1.597 17.530 19.000 0.212 0.000 0.818 264 A HN 1.221 nan 8.150 nan 0.000 0.443 265 A N -0.856 121.981 122.820 0.028 0.000 1.898 265 A HA -0.193 4.127 4.320 0.000 0.000 0.216 265 A C 2.135 179.715 177.584 -0.007 0.000 1.181 265 A CA 1.633 53.675 52.037 0.009 0.000 0.620 265 A CB -0.545 18.461 19.000 0.010 0.000 0.819 265 A HN 0.648 nan 8.150 nan 0.000 0.442 266 Q N -0.709 119.085 119.800 -0.011 0.000 2.079 266 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 266 Q C 2.441 178.415 176.000 -0.043 0.000 0.974 266 Q CA 1.278 57.069 55.803 -0.020 0.000 0.840 266 Q CB -0.374 28.355 28.738 -0.015 0.000 0.898 266 Q HN 0.680 nan 8.270 nan 0.000 0.430 267 A N 1.312 124.101 122.820 -0.052 0.000 1.902 267 A HA -0.212 4.108 4.320 0.000 0.000 0.217 267 A C 1.993 179.513 177.584 -0.106 0.000 1.181 267 A CA 1.372 53.349 52.037 -0.101 0.000 0.623 267 A CB -0.390 18.562 19.000 -0.080 0.000 0.818 267 A HN 0.214 nan 8.150 nan 0.000 0.443 268 R N -0.751 119.711 120.500 -0.063 0.000 2.092 268 R HA -0.109 4.231 4.340 0.000 0.000 0.231 268 R C 2.312 178.579 176.300 -0.056 0.000 1.119 268 R CA 1.261 57.326 56.100 -0.058 0.000 0.970 268 R CB -0.273 30.008 30.300 -0.032 0.000 0.864 268 R HN 0.740 nan 8.270 nan 0.000 0.440 269 E N 1.180 121.353 120.200 -0.044 0.000 2.072 269 E HA -0.118 4.232 4.350 0.000 0.000 0.191 269 E C 0.779 177.353 176.600 -0.042 0.000 0.985 269 E CA 0.673 57.052 56.400 -0.034 0.000 0.801 269 E CB 0.053 29.740 29.700 -0.022 0.000 0.750 269 E HN 0.158 nan 8.360 nan 0.000 0.452 273 L N 1.460 122.659 121.223 -0.040 0.000 2.375 273 L HA 0.726 5.066 4.340 0.000 0.000 0.268 273 L C 1.311 178.165 176.870 -0.027 0.000 1.058 273 L CA -0.692 54.127 54.840 -0.036 0.000 0.803 273 L CB 0.677 42.708 42.059 -0.046 0.000 1.212 273 L HN 0.413 nan 8.230 nan 0.000 0.451 274 G N 0.000 108.786 108.800 -0.023 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 274 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925