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 3if6_1_C DATA FIRST_RESID 25 DATA SEQUENCE VVIRSDWKKF FSDLQAEGAI VIADERQAKH TLSVFDQERA AKRYSPASTF DATA SEQUENCE XIPHTLFALD ADAVRDEFQV FRWXXVNRSF AGHNQDQDLR SAMRNSTVWV DATA SEQUENCE YELFAKDIGE DKARRYLKQI DYGNXXXXXX XXDYWIDGNL KISAHEQILF DATA SEQUENCE LRKLYRNQLP FKVEHQRLVK DLMITEAGRS WILRAKTGWE GRFGWWVGWI DATA SEQUENCE EWPTGPVFFA LNIDTPNRTD DLFKREAIAR AILRSIDALP PN 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.108 176.094 0.024 0.000 1.182 25 V CA 0.000 62.331 62.300 0.051 0.000 1.235 25 V CB 0.000 31.865 31.823 0.070 0.000 1.184 26 V N 5.380 125.301 119.914 0.012 0.000 2.532 26 V HA 0.573 4.694 4.120 0.001 0.000 0.295 26 V C -0.260 175.799 176.094 -0.059 0.000 1.041 26 V CA -0.633 61.646 62.300 -0.035 0.000 0.926 26 V CB 2.020 33.808 31.823 -0.060 0.000 0.992 26 V HN 0.654 nan 8.190 nan 0.000 0.457 27 I N 5.246 125.770 120.570 -0.076 0.000 2.336 27 I HA 0.479 4.649 4.170 0.001 0.000 0.292 27 I C 0.172 176.196 176.117 -0.154 0.000 0.991 27 I CA -0.589 60.663 61.300 -0.080 0.000 1.227 27 I CB 1.554 39.524 38.000 -0.051 0.000 1.366 27 I HN 0.457 nan 8.210 nan 0.000 0.466 28 R N 4.575 124.939 120.500 -0.226 0.000 2.346 28 R HA 0.307 4.647 4.340 0.001 0.000 0.309 28 R C 0.863 177.173 176.300 0.017 0.000 1.119 28 R CA -0.230 55.626 56.100 -0.407 0.000 1.112 28 R CB 0.895 30.330 30.300 -1.441 0.000 1.132 28 R HN 0.535 nan 8.270 nan 0.000 0.538 29 S N 1.425 117.161 115.700 0.060 0.000 2.383 29 S HA -0.144 4.327 4.470 0.001 0.000 0.227 29 S C 1.231 175.956 174.600 0.208 0.000 1.026 29 S CA 1.530 59.848 58.200 0.197 0.000 0.981 29 S CB 0.067 63.324 63.200 0.095 0.000 0.818 29 S HN 0.627 nan 8.310 nan 0.000 0.472 30 D N -0.028 120.440 120.400 0.114 0.000 2.384 30 D HA -0.150 4.491 4.640 0.001 0.000 0.222 30 D C 0.901 177.403 176.300 0.335 0.000 0.976 30 D CA 0.484 54.575 54.000 0.151 0.000 0.915 30 D CB -0.449 40.419 40.800 0.113 0.000 0.896 30 D HN 0.443 nan 8.370 nan 0.000 0.523 31 W N 1.519 122.911 121.300 0.154 0.000 2.800 31 W HA 0.210 4.871 4.660 0.001 0.000 0.249 31 W C 2.131 178.579 176.519 -0.118 0.000 1.294 31 W CA -0.676 56.776 57.345 0.179 0.000 1.402 31 W CB -0.476 29.129 29.460 0.242 0.000 1.126 31 W HN 0.088 nan 8.180 nan 0.000 0.652 32 K N 1.754 122.077 120.400 -0.129 0.000 2.057 32 K HA -0.233 4.088 4.320 0.001 0.000 0.207 32 K C 2.056 178.630 176.600 -0.043 0.000 1.049 32 K CA 2.132 58.249 56.287 -0.283 0.000 0.931 32 K CB -0.110 32.426 32.500 0.061 0.000 0.714 32 K HN 0.182 nan 8.250 nan 0.000 0.440 33 K N -0.359 119.982 120.400 -0.098 0.000 2.127 33 K HA -0.198 4.122 4.320 0.001 0.000 0.208 33 K C 1.815 178.277 176.600 -0.229 0.000 1.047 33 K CA 2.010 58.173 56.287 -0.206 0.000 0.927 33 K CB -0.616 31.669 32.500 -0.358 0.000 0.716 33 K HN 0.031 nan 8.250 nan 0.000 0.450 34 F N 0.686 120.597 119.950 -0.065 0.000 2.113 34 F HA -0.009 4.519 4.527 0.001 0.000 0.297 34 F C 2.085 177.748 175.800 -0.229 0.000 1.103 34 F CA 1.030 58.915 58.000 -0.192 0.000 1.248 34 F CB -0.630 38.167 39.000 -0.339 0.000 0.999 34 F HN -0.126 nan 8.300 nan 0.000 0.475 35 F N 0.355 120.290 119.950 -0.025 0.000 2.084 35 F HA -0.204 4.323 4.527 0.001 0.000 0.296 35 F C 2.838 178.608 175.800 -0.050 0.000 1.111 35 F CA 1.505 59.469 58.000 -0.060 0.000 1.224 35 F CB -1.375 37.578 39.000 -0.077 0.000 0.991 35 F HN -0.022 nan 8.300 nan 0.000 0.471 36 S N -0.635 115.158 115.700 0.155 0.000 2.447 36 S HA -0.167 4.303 4.470 0.001 0.000 0.233 36 S C 1.582 176.198 174.600 0.026 0.000 1.006 36 S CA 1.420 59.665 58.200 0.076 0.000 0.957 36 S CB -0.537 62.694 63.200 0.053 0.000 0.773 36 S HN 0.265 nan 8.310 nan 0.000 0.507 37 D N 1.395 121.792 120.400 -0.006 0.000 2.219 37 D HA 0.102 4.742 4.640 0.001 0.000 0.205 37 D C 1.278 177.572 176.300 -0.010 0.000 0.970 37 D CA 0.738 54.724 54.000 -0.023 0.000 0.851 37 D CB -0.142 40.625 40.800 -0.055 0.000 0.943 37 D HN 0.424 nan 8.370 nan 0.000 0.488 38 L N 0.058 121.271 121.223 -0.017 0.000 2.818 38 L HA 0.093 4.434 4.340 0.001 0.000 0.243 38 L C -0.169 176.698 176.870 -0.004 0.000 1.185 38 L CA -0.043 54.778 54.840 -0.032 0.000 0.988 38 L CB 0.068 42.047 42.059 -0.135 0.000 1.292 38 L HN -0.161 nan 8.230 nan 0.000 0.519 39 Q N -0.986 118.830 119.800 0.026 0.000 2.457 39 Q HA -0.219 4.122 4.340 0.001 0.000 0.283 39 Q C 0.152 176.185 176.000 0.056 0.000 1.234 39 Q CA 0.993 56.822 55.803 0.043 0.000 0.877 39 Q CB -1.890 26.871 28.738 0.038 0.000 1.250 39 Q HN 0.505 nan 8.270 nan 0.000 0.481 40 A N 0.208 123.078 122.820 0.083 0.000 2.282 40 A HA 0.667 4.987 4.320 0.001 0.000 0.319 40 A C 0.023 177.713 177.584 0.177 0.000 1.121 40 A CA -0.591 51.518 52.037 0.120 0.000 0.836 40 A CB 0.965 20.035 19.000 0.117 0.000 1.146 40 A HN 0.137 nan 8.150 nan 0.000 0.494 41 E N 0.232 120.519 120.200 0.144 0.000 2.185 41 E HA 0.581 4.931 4.350 0.001 0.000 0.261 41 E C -0.075 176.574 176.600 0.083 0.000 0.879 41 E CA -0.176 56.277 56.400 0.089 0.000 0.756 41 E CB 1.734 31.469 29.700 0.058 0.000 1.152 41 E HN 0.978 nan 8.360 nan 0.000 0.416 42 G N 0.787 109.559 108.800 -0.048 0.000 2.561 42 G HA2 0.692 4.653 3.960 0.001 0.000 0.310 42 G HA3 0.692 4.653 3.960 0.001 0.000 0.310 42 G C -1.676 173.109 174.900 -0.193 0.000 1.292 42 G CA -0.144 44.941 45.100 -0.025 0.000 0.811 42 G HN 0.497 nan 8.290 nan 0.000 0.482 43 A N -0.682 122.176 122.820 0.064 0.000 2.449 43 A HA 0.821 5.142 4.320 0.001 0.000 0.302 43 A C -1.389 176.444 177.584 0.415 0.000 1.048 43 A CA -0.539 51.602 52.037 0.173 0.000 0.708 43 A CB 1.613 20.668 19.000 0.092 0.000 1.274 43 A HN 1.256 nan 8.150 nan 0.000 0.410 44 I N 1.980 122.873 120.570 0.538 0.000 2.608 44 I HA 0.641 4.812 4.170 0.001 0.000 0.295 44 I C -1.358 174.979 176.117 0.367 0.000 1.049 44 I CA -0.927 60.643 61.300 0.449 0.000 1.063 44 I CB 2.057 40.307 38.000 0.417 0.000 1.248 44 I HN 0.404 nan 8.210 nan 0.000 0.424 45 V N 7.796 127.859 119.914 0.249 0.000 2.417 45 V HA 0.493 4.614 4.120 0.001 0.000 0.291 45 V C -0.308 175.936 176.094 0.250 0.000 1.024 45 V CA -0.599 61.799 62.300 0.163 0.000 0.861 45 V CB 1.615 33.356 31.823 -0.136 0.000 0.985 45 V HN 0.399 nan 8.190 nan 0.000 0.436 46 I N 4.016 124.775 120.570 0.313 0.000 2.439 46 I HA 0.496 4.667 4.170 0.001 0.000 0.283 46 I C 0.343 176.624 176.117 0.274 0.000 1.023 46 I CA -0.396 61.093 61.300 0.315 0.000 1.100 46 I CB 1.689 39.907 38.000 0.363 0.000 1.238 46 I HN 0.714 nan 8.210 nan 0.000 0.445 47 A N 5.168 128.141 122.820 0.255 0.000 2.621 47 A HA 0.237 4.557 4.320 0.001 0.000 0.329 47 A C 0.060 177.765 177.584 0.201 0.000 1.458 47 A CA -0.448 51.723 52.037 0.224 0.000 1.052 47 A CB -0.180 18.942 19.000 0.203 0.000 1.142 47 A HN 0.617 nan 8.150 nan 0.000 0.523 48 D N 2.404 122.894 120.400 0.151 0.000 2.342 48 D HA 0.078 4.719 4.640 0.001 0.000 0.260 48 D C 0.346 176.662 176.300 0.026 0.000 1.278 48 D CA 0.434 54.484 54.000 0.084 0.000 0.910 48 D CB 0.532 41.386 40.800 0.089 0.000 1.079 48 D HN 0.627 nan 8.370 nan 0.000 0.496 49 E N 2.949 123.100 120.200 -0.081 0.000 2.585 49 E HA 0.111 4.462 4.350 0.001 0.000 0.206 49 E C 1.224 177.755 176.600 -0.116 0.000 1.007 49 E CA -0.213 56.016 56.400 -0.285 0.000 1.028 49 E CB 0.643 29.991 29.700 -0.587 0.000 1.087 49 E HN 0.336 nan 8.360 nan 0.000 0.455 50 R N 0.722 121.217 120.500 -0.009 0.000 2.189 50 R HA -0.025 4.315 4.340 0.001 0.000 0.218 50 R C 1.023 177.369 176.300 0.076 0.000 1.074 50 R CA 0.916 57.034 56.100 0.030 0.000 0.991 50 R CB 0.195 30.489 30.300 -0.009 0.000 0.883 50 R HN 0.254 nan 8.270 nan 0.000 0.457 51 Q N -1.548 118.327 119.800 0.124 0.000 2.486 51 Q HA 0.452 4.792 4.340 0.001 0.000 0.274 51 Q C 0.656 176.775 176.000 0.197 0.000 1.076 51 Q CA -0.257 55.624 55.803 0.129 0.000 0.872 51 Q CB 0.863 29.652 28.738 0.084 0.000 1.383 51 Q HN -0.086 nan 8.270 nan 0.000 0.478 52 A N 0.820 123.700 122.820 0.100 0.000 1.908 52 A HA -0.181 4.139 4.320 0.001 0.000 0.218 52 A C 0.446 177.992 177.584 -0.064 0.000 1.181 52 A CA 1.637 53.688 52.037 0.023 0.000 0.627 52 A CB -0.505 18.496 19.000 0.003 0.000 0.818 52 A HN 0.569 nan 8.150 nan 0.000 0.445 53 K N 1.854 122.261 120.400 0.012 0.000 2.219 53 K HA 0.361 4.681 4.320 0.001 0.000 0.280 53 K C -0.795 175.887 176.600 0.136 0.000 1.104 53 K CA 0.012 56.306 56.287 0.012 0.000 0.925 53 K CB -0.299 32.213 32.500 0.020 0.000 1.261 53 K HN 0.595 nan 8.250 nan 0.000 0.445 54 H N 1.068 120.164 119.070 0.043 0.000 2.848 54 H HA 0.083 4.640 4.556 0.001 0.000 0.341 54 H C 0.343 175.705 175.328 0.056 0.000 1.060 54 H CA -0.141 55.941 56.048 0.056 0.000 1.444 54 H CB 0.671 30.471 29.762 0.063 0.000 1.446 54 H HN 0.739 nan 8.280 nan 0.000 0.583 55 T N 1.221 115.889 114.554 0.190 0.000 2.888 55 T HA 0.466 4.816 4.350 0.001 0.000 0.284 55 T C -0.649 174.138 174.700 0.145 0.000 1.017 55 T CA -1.077 61.105 62.100 0.136 0.000 1.022 55 T CB 1.683 70.614 68.868 0.104 0.000 1.013 55 T HN 0.207 nan 8.240 nan 0.000 0.465 56 L N 2.243 123.544 121.223 0.129 0.000 2.372 56 L HA 0.675 5.015 4.340 0.001 0.000 0.273 56 L C -0.625 176.324 176.870 0.132 0.000 0.989 56 L CA -0.107 54.822 54.840 0.149 0.000 0.841 56 L CB 1.593 43.744 42.059 0.154 0.000 1.225 56 L HN 0.923 nan 8.230 nan 0.000 0.414 57 S N 2.856 118.653 115.700 0.161 0.000 2.568 57 S HA 0.943 5.414 4.470 0.001 0.000 0.302 57 S C -0.978 173.742 174.600 0.200 0.000 1.082 57 S CA -0.591 57.663 58.200 0.090 0.000 1.009 57 S CB 2.208 65.410 63.200 0.004 0.000 1.069 57 S HN 0.356 nan 8.310 nan 0.000 0.500 58 V N 2.177 122.158 119.914 0.113 0.000 3.049 58 V HA 0.571 4.692 4.120 0.001 0.000 0.309 58 V C -1.533 174.738 176.094 0.295 0.000 1.148 58 V CA -0.823 61.624 62.300 0.244 0.000 0.990 58 V CB 1.968 33.903 31.823 0.185 0.000 1.039 58 V HN 0.837 nan 8.190 nan 0.000 0.430 59 F N 2.755 122.886 119.950 0.301 0.000 2.467 59 F HA 0.675 5.202 4.527 0.001 0.000 0.336 59 F C 0.184 176.040 175.800 0.093 0.000 1.123 59 F CA -0.251 57.884 58.000 0.225 0.000 0.964 59 F CB 1.214 40.444 39.000 0.384 0.000 1.136 59 F HN 0.753 nan 8.300 nan 0.000 0.447 60 D N 4.201 124.120 120.400 -0.802 0.000 3.437 60 D HA -0.219 4.422 4.640 0.001 0.000 0.243 60 D C 0.976 177.186 176.300 -0.151 0.000 1.104 60 D CA 0.862 54.559 54.000 -0.504 0.000 1.009 60 D CB -0.206 40.311 40.800 -0.473 0.000 0.937 60 D HN 0.868 nan 8.370 nan 0.000 0.417 61 Q N 1.851 121.596 119.800 -0.091 0.000 2.077 61 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 61 Q C 1.778 177.809 176.000 0.053 0.000 0.989 61 Q CA 2.613 58.438 55.803 0.037 0.000 0.853 61 Q CB 0.040 28.790 28.738 0.019 0.000 0.907 61 Q HN 0.646 nan 8.270 nan 0.000 0.418 62 E N -0.018 120.178 120.200 -0.007 0.000 2.208 62 E HA -0.170 4.180 4.350 0.001 0.000 0.193 62 E C 1.990 178.606 176.600 0.025 0.000 0.988 62 E CA 0.909 57.311 56.400 0.003 0.000 0.828 62 E CB -0.443 29.242 29.700 -0.024 0.000 0.763 62 E HN 0.463 nan 8.360 nan 0.000 0.478 63 R N 1.007 121.521 120.500 0.023 0.000 2.075 63 R HA -0.010 4.330 4.340 0.001 0.000 0.232 63 R C 2.311 178.702 176.300 0.153 0.000 1.126 63 R CA 1.238 57.383 56.100 0.074 0.000 0.963 63 R CB -0.204 30.117 30.300 0.036 0.000 0.858 63 R HN 0.209 nan 8.270 nan 0.000 0.435 64 A N 0.738 123.648 122.820 0.150 0.000 1.933 64 A HA -0.106 4.215 4.320 0.001 0.000 0.218 64 A C 2.308 180.092 177.584 0.333 0.000 1.175 64 A CA 1.653 53.820 52.037 0.216 0.000 0.628 64 A CB -0.655 18.455 19.000 0.183 0.000 0.814 64 A HN 0.511 nan 8.150 nan 0.000 0.444 65 A N -0.339 122.657 122.820 0.294 0.000 1.933 65 A HA -0.050 4.271 4.320 0.001 0.000 0.218 65 A C 1.471 179.118 177.584 0.104 0.000 1.175 65 A CA 1.333 53.479 52.037 0.181 0.000 0.628 65 A CB -0.366 18.673 19.000 0.064 0.000 0.814 65 A HN 0.509 nan 8.150 nan 0.000 0.444 66 K N 1.104 121.547 120.400 0.071 0.000 2.451 66 K HA 0.083 4.404 4.320 0.001 0.000 0.280 66 K C -0.527 176.043 176.600 -0.050 0.000 1.020 66 K CA -0.222 56.033 56.287 -0.054 0.000 1.008 66 K CB 0.241 32.645 32.500 -0.160 0.000 0.917 66 K HN 0.367 nan 8.250 nan 0.000 0.478 67 R N 3.845 124.271 120.500 -0.123 0.000 2.267 67 R HA 0.132 4.473 4.340 0.001 0.000 0.319 67 R C -0.798 175.365 176.300 -0.229 0.000 1.067 67 R CA -0.094 55.980 56.100 -0.044 0.000 0.936 67 R CB 0.360 30.649 30.300 -0.018 0.000 1.006 67 R HN 0.494 nan 8.270 nan 0.000 0.452 68 Y N -0.069 120.273 120.300 0.070 0.000 2.587 68 Y HA 0.178 4.728 4.550 0.001 0.000 0.337 68 Y C 0.819 176.884 175.900 0.274 0.000 1.065 68 Y CA -0.731 57.333 58.100 -0.061 0.000 1.126 68 Y CB 1.750 39.865 38.460 -0.574 0.000 1.279 68 Y HN 0.455 nan 8.280 nan 0.000 0.489 69 S N 3.566 119.600 115.700 0.556 0.000 2.546 69 S HA 0.025 4.496 4.470 0.001 0.000 0.290 69 S C -1.447 173.625 174.600 0.787 0.000 1.290 69 S CA -1.144 57.394 58.200 0.563 0.000 1.069 69 S CB 0.447 63.946 63.200 0.499 0.000 0.846 69 S HN 0.453 nan 8.310 nan 0.000 0.495 70 P HA -0.015 nan 4.420 nan 0.000 0.217 70 P C 0.902 178.439 177.300 0.395 0.000 1.150 70 P CA 1.520 64.817 63.100 0.328 0.000 0.832 70 P CB -0.350 31.508 31.700 0.262 0.000 0.787 71 A N -0.456 122.629 122.820 0.441 0.000 5.471 71 A HA -0.290 4.030 4.320 0.001 0.000 0.292 71 A C 1.979 179.800 177.584 0.395 0.000 2.024 71 A CA 1.742 54.035 52.037 0.426 0.000 0.716 71 A CB -2.422 16.820 19.000 0.402 0.000 1.221 71 A HN 0.191 nan 8.150 nan 0.000 0.364 72 S N -0.195 115.677 115.700 0.286 0.000 2.402 72 S HA -0.078 4.392 4.470 0.001 0.000 0.229 72 S C 2.051 176.646 174.600 -0.008 0.000 1.021 72 S CA 2.479 60.752 58.200 0.123 0.000 0.974 72 S CB -0.736 62.543 63.200 0.131 0.000 0.800 72 S HN 1.774 nan 8.310 nan 0.000 0.484 73 T N -0.394 114.184 114.554 0.040 0.000 2.946 73 T HA -0.069 4.282 4.350 0.001 0.000 0.271 73 T C 0.680 175.288 174.700 -0.152 0.000 1.104 73 T CA 0.422 62.473 62.100 -0.082 0.000 1.114 73 T CB -0.616 68.127 68.868 -0.209 0.000 0.867 73 T HN 0.218 nan 8.240 nan 0.000 0.513 77 P HA -0.145 nan 4.420 nan 0.000 0.221 77 P C 1.310 177.676 177.300 -1.557 0.000 1.150 77 P CA 1.746 64.210 63.100 -1.059 0.000 0.800 77 P CB -0.198 30.579 31.700 -1.537 0.000 0.787 78 H N -0.229 117.837 119.070 -1.672 0.000 2.387 78 H HA -0.073 4.483 4.556 0.001 0.000 0.299 78 H C 1.483 176.429 175.328 -0.637 0.000 1.090 78 H CA 1.532 56.834 56.048 -1.244 0.000 1.332 78 H CB 0.160 29.293 29.762 -1.047 0.000 1.386 78 H HN 0.037 nan 8.280 nan 0.000 0.516 79 T N 0.748 115.066 114.554 -0.393 0.000 2.821 79 T HA -0.121 4.229 4.350 0.001 0.000 0.267 79 T C 2.141 176.533 174.700 -0.514 0.000 1.046 79 T CA 1.028 62.917 62.100 -0.351 0.000 1.139 79 T CB -0.173 68.562 68.868 -0.222 0.000 0.871 79 T HN 0.232 nan 8.240 nan 0.000 0.454 80 L N 0.022 120.858 121.223 -0.644 0.000 1.994 80 L HA -0.063 4.278 4.340 0.001 0.000 0.208 80 L C 2.444 178.869 176.870 -0.742 0.000 1.071 80 L CA 1.309 55.642 54.840 -0.845 0.000 0.745 80 L CB -0.742 40.585 42.059 -1.219 0.000 0.892 80 L HN 0.178 nan 8.230 nan 0.000 0.431 81 F N 0.427 119.941 119.950 -0.726 0.000 2.095 81 F HA -0.199 4.328 4.527 0.001 0.000 0.298 81 F C 2.695 178.266 175.800 -0.381 0.000 1.104 81 F CA 0.748 58.334 58.000 -0.689 0.000 1.232 81 F CB -1.690 37.107 39.000 -0.338 0.000 0.987 81 F HN 0.041 nan 8.300 nan 0.000 0.475 82 A N 0.760 123.461 122.820 -0.199 0.000 1.873 82 A HA -0.189 4.132 4.320 0.001 0.000 0.218 82 A C 2.372 179.702 177.584 -0.424 0.000 1.193 82 A CA 1.893 53.665 52.037 -0.441 0.000 0.629 82 A CB -1.305 17.032 19.000 -1.106 0.000 0.826 82 A HN 0.386 nan 8.150 nan 0.000 0.447 83 L N -0.942 119.978 121.223 -0.505 0.000 2.079 83 L HA -0.220 4.121 4.340 0.001 0.000 0.210 83 L C 2.324 178.966 176.870 -0.380 0.000 1.081 83 L CA 1.906 56.391 54.840 -0.593 0.000 0.752 83 L CB -0.529 40.964 42.059 -0.944 0.000 0.896 83 L HN 0.537 nan 8.230 nan 0.000 0.433 84 D N -0.319 119.996 120.400 -0.143 0.000 2.162 84 D HA -0.092 4.548 4.640 0.001 0.000 0.203 84 D C 2.125 178.553 176.300 0.213 0.000 0.967 84 D CA 0.927 55.032 54.000 0.175 0.000 0.840 84 D CB 0.149 41.169 40.800 0.368 0.000 0.972 84 D HN 0.231 nan 8.370 nan 0.000 0.482 85 A N 0.148 123.083 122.820 0.191 0.000 2.209 85 A HA 0.012 4.333 4.320 0.001 0.000 0.212 85 A C 0.942 178.596 177.584 0.117 0.000 1.158 85 A CA 1.209 53.381 52.037 0.224 0.000 0.742 85 A CB -0.267 18.898 19.000 0.274 0.000 0.790 85 A HN 0.377 nan 8.150 nan 0.000 0.472 86 D N -3.048 117.379 120.400 0.046 0.000 2.800 86 D HA -0.204 4.437 4.640 0.001 0.000 0.232 86 D C 0.754 177.074 176.300 0.034 0.000 1.137 86 D CA 1.093 55.107 54.000 0.023 0.000 0.718 86 D CB -1.353 39.485 40.800 0.064 0.000 1.084 86 D HN 0.513 nan 8.370 nan 0.000 0.432 87 A N -0.883 121.932 122.820 -0.007 0.000 2.072 87 A HA 0.369 4.690 4.320 0.001 0.000 0.216 87 A C 1.051 178.665 177.584 0.050 0.000 1.156 87 A CA 1.070 53.134 52.037 0.045 0.000 0.701 87 A CB 0.693 19.712 19.000 0.032 0.000 0.816 87 A HN 0.698 nan 8.150 nan 0.000 0.458 88 V N -1.105 118.737 119.914 -0.120 0.000 2.888 88 V HA 0.425 4.546 4.120 0.001 0.000 0.309 88 V C 0.563 176.605 176.094 -0.087 0.000 1.114 88 V CA -0.789 61.505 62.300 -0.010 0.000 0.940 88 V CB 1.846 33.584 31.823 -0.143 0.000 1.021 88 V HN 0.485 nan 8.190 nan 0.000 0.426 89 R N 1.982 122.465 120.500 -0.030 0.000 2.064 89 R HA 0.240 4.581 4.340 0.001 0.000 0.221 89 R C -0.146 176.118 176.300 -0.060 0.000 1.136 89 R CA 1.700 57.781 56.100 -0.031 0.000 0.980 89 R CB 0.261 30.567 30.300 0.010 0.000 0.876 89 R HN 0.974 nan 8.270 nan 0.000 0.437 90 D N -2.846 117.509 120.400 -0.076 0.000 3.145 90 D HA -0.008 4.632 4.640 0.001 0.000 0.345 90 D C -0.211 175.965 176.300 -0.205 0.000 1.391 90 D CA -0.640 53.280 54.000 -0.133 0.000 0.930 90 D CB 0.009 40.759 40.800 -0.084 0.000 1.451 90 D HN -0.206 nan 8.370 nan 0.000 0.555 91 E N -0.708 119.243 120.200 -0.414 0.000 2.427 91 E HA 0.138 4.489 4.350 0.001 0.000 0.196 91 E C 0.868 177.219 176.600 -0.416 0.000 1.028 91 E CA 0.715 56.841 56.400 -0.458 0.000 0.864 91 E CB -0.369 28.966 29.700 -0.609 0.000 0.813 91 E HN 0.350 nan 8.360 nan 0.000 0.514 92 F N 0.875 120.801 119.950 -0.040 0.000 2.530 92 F HA 0.113 4.640 4.527 0.001 0.000 0.292 92 F C 1.205 176.946 175.800 -0.098 0.000 1.109 92 F CA -0.210 57.759 58.000 -0.052 0.000 1.450 92 F CB -0.444 38.532 39.000 -0.041 0.000 1.114 92 F HN -0.049 nan 8.300 nan 0.000 0.560 93 Q N 2.290 122.081 119.800 -0.015 0.000 2.239 93 Q HA 0.175 4.516 4.340 0.001 0.000 0.286 93 Q C -0.771 174.980 176.000 -0.414 0.000 1.102 93 Q CA -0.131 55.540 55.803 -0.220 0.000 0.936 93 Q CB 0.551 29.113 28.738 -0.294 0.000 1.127 93 Q HN 0.033 nan 8.270 nan 0.000 0.380 94 V N 5.725 125.442 119.914 -0.328 0.000 2.567 94 V HA 0.318 4.438 4.120 0.001 0.000 0.289 94 V C -0.397 175.452 176.094 -0.408 0.000 1.049 94 V CA -0.362 61.792 62.300 -0.243 0.000 0.969 94 V CB 0.742 32.542 31.823 -0.037 0.000 0.995 94 V HN 0.591 nan 8.190 nan 0.000 0.471 95 F N 3.800 123.832 119.950 0.137 0.000 2.402 95 F HA 0.540 5.068 4.527 0.001 0.000 0.355 95 F C 0.718 176.717 175.800 0.331 0.000 1.123 95 F CA -0.909 57.214 58.000 0.205 0.000 1.021 95 F CB 1.018 40.116 39.000 0.163 0.000 1.160 95 F HN 0.286 nan 8.300 nan 0.000 0.451 96 R N 1.988 122.719 120.500 0.384 0.000 2.442 96 R HA -0.022 4.318 4.340 0.001 0.000 0.291 96 R C 0.034 176.520 176.300 0.310 0.000 1.069 96 R CA -0.397 55.880 56.100 0.296 0.000 1.022 96 R CB 0.417 30.808 30.300 0.150 0.000 0.976 96 R HN 0.754 nan 8.270 nan 0.000 0.443 101 N N 2.025 120.917 118.700 0.321 0.000 2.167 101 N HA 0.262 5.002 4.740 0.001 0.000 0.258 101 N C 0.171 175.823 175.510 0.236 0.000 1.241 101 N CA 1.150 54.399 53.050 0.331 0.000 0.829 101 N CB 0.256 38.864 38.487 0.202 0.000 1.072 101 N HN 0.748 nan 8.380 nan 0.000 0.466 102 R N -0.414 120.217 120.500 0.219 0.000 2.817 102 R HA 0.317 4.658 4.340 0.001 0.000 0.268 102 R C 1.084 177.496 176.300 0.186 0.000 1.027 102 R CA -0.621 55.607 56.100 0.214 0.000 0.928 102 R CB 0.998 31.474 30.300 0.293 0.000 1.228 102 R HN 0.622 nan 8.270 nan 0.000 0.469 103 S N 0.224 116.054 115.700 0.218 0.000 2.383 103 S HA -0.080 4.391 4.470 0.001 0.000 0.227 103 S C 0.583 175.298 174.600 0.192 0.000 1.026 103 S CA 0.827 59.141 58.200 0.189 0.000 0.981 103 S CB -0.133 63.185 63.200 0.198 0.000 0.818 103 S HN 0.408 nan 8.310 nan 0.000 0.472 104 F N 2.606 122.580 119.950 0.040 0.000 2.411 104 F HA 0.645 5.172 4.527 0.001 0.000 0.355 104 F C 0.957 176.604 175.800 -0.255 0.000 1.117 104 F CA -1.718 56.174 58.000 -0.179 0.000 1.139 104 F CB 0.856 39.612 39.000 -0.407 0.000 1.120 104 F HN 0.106 nan 8.300 nan 0.000 0.493 105 A N 4.228 126.512 122.820 -0.893 0.000 2.258 105 A HA 0.191 4.512 4.320 0.001 0.000 0.206 105 A C 1.761 178.829 177.584 -0.859 0.000 1.222 105 A CA 0.963 52.577 52.037 -0.706 0.000 0.822 105 A CB -1.286 17.442 19.000 -0.453 0.000 0.804 105 A HN 0.979 nan 8.150 nan 0.000 0.483 106 G N -2.249 105.766 108.800 -1.307 0.000 2.939 106 G HA2 0.105 4.065 3.960 0.001 0.000 0.216 106 G HA3 0.105 4.065 3.960 0.001 0.000 0.216 106 G C 1.094 175.878 174.900 -0.193 0.000 1.125 106 G CA 0.131 44.852 45.100 -0.632 0.000 0.766 106 G HN 0.607 nan 8.290 nan 0.000 0.541 107 H N 0.725 119.730 119.070 -0.110 0.000 2.544 107 H HA 0.117 4.673 4.556 0.001 0.000 0.269 107 H C 0.691 175.882 175.328 -0.230 0.000 0.970 107 H CA -0.042 56.036 56.048 0.051 0.000 1.219 107 H CB 0.166 30.082 29.762 0.257 0.000 1.421 107 H HN 0.151 nan 8.280 nan 0.000 0.555 108 N N 2.244 120.673 118.700 -0.452 0.000 3.254 108 N HA 0.082 4.823 4.740 0.001 0.000 0.308 108 N C -0.357 174.490 175.510 -1.105 0.000 1.281 108 N CA 0.282 52.639 53.050 -1.155 0.000 1.212 108 N CB 0.414 38.497 38.487 -0.674 0.000 1.478 108 N HN 0.468 nan 8.380 nan 0.000 0.548 109 Q N -0.411 118.886 119.800 -0.840 0.000 2.721 109 Q HA 0.148 4.488 4.340 0.001 0.000 0.282 109 Q C -1.829 174.262 176.000 0.150 0.000 0.932 109 Q CA -0.741 54.955 55.803 -0.177 0.000 0.816 109 Q CB 1.502 30.179 28.738 -0.100 0.000 1.506 109 Q HN 0.115 nan 8.270 nan 0.000 0.399 110 D N 1.779 122.341 120.400 0.270 0.000 2.399 110 D HA 0.120 4.760 4.640 0.001 0.000 0.241 110 D C -0.604 175.857 176.300 0.269 0.000 1.133 110 D CA 0.497 54.706 54.000 0.348 0.000 0.890 110 D CB 0.693 41.646 40.800 0.255 0.000 1.201 110 D HN 0.169 nan 8.370 nan 0.000 0.432 111 Q N 1.296 121.281 119.800 0.308 0.000 2.342 111 Q HA 0.342 4.682 4.340 0.001 0.000 0.267 111 Q C -0.810 175.296 176.000 0.176 0.000 1.038 111 Q CA -0.704 55.192 55.803 0.155 0.000 0.832 111 Q CB 2.381 31.070 28.738 -0.083 0.000 1.323 111 Q HN 0.353 nan 8.270 nan 0.000 0.448 112 D N 1.053 121.517 120.400 0.106 0.000 2.294 112 D HA 0.139 4.779 4.640 0.001 0.000 0.250 112 D C 1.093 177.451 176.300 0.095 0.000 1.058 112 D CA -0.567 53.490 54.000 0.096 0.000 0.950 112 D CB 1.487 42.317 40.800 0.050 0.000 1.158 112 D HN 0.253 nan 8.370 nan 0.000 0.453 113 L N 2.313 123.603 121.223 0.112 0.000 2.051 113 L HA -0.206 4.135 4.340 0.001 0.000 0.214 113 L C 2.218 179.101 176.870 0.021 0.000 1.076 113 L CA 1.808 56.683 54.840 0.058 0.000 0.758 113 L CB -0.523 41.543 42.059 0.011 0.000 0.890 113 L HN 0.355 nan 8.230 nan 0.000 0.433 114 R N -0.493 120.006 120.500 -0.001 0.000 2.066 114 R HA -0.115 4.226 4.340 0.001 0.000 0.232 114 R C 2.638 178.949 176.300 0.018 0.000 1.131 114 R CA 1.736 57.833 56.100 -0.005 0.000 0.955 114 R CB -0.797 29.491 30.300 -0.020 0.000 0.851 114 R HN 0.636 nan 8.270 nan 0.000 0.432 115 S N -0.264 115.453 115.700 0.029 0.000 2.368 115 S HA -0.089 4.382 4.470 0.001 0.000 0.225 115 S C 2.195 176.823 174.600 0.048 0.000 1.030 115 S CA 1.038 59.263 58.200 0.043 0.000 0.999 115 S CB -0.636 62.592 63.200 0.046 0.000 0.844 115 S HN 0.367 nan 8.310 nan 0.000 0.459 116 A N 1.840 124.671 122.820 0.019 0.000 1.883 116 A HA -0.031 4.290 4.320 0.001 0.000 0.217 116 A C 2.316 179.954 177.584 0.090 0.000 1.186 116 A CA 2.059 54.098 52.037 0.004 0.000 0.624 116 A CB -0.883 18.074 19.000 -0.073 0.000 0.822 116 A HN 0.527 nan 8.150 nan 0.000 0.444 117 M N -0.597 119.058 119.600 0.091 0.000 2.086 117 M HA -0.098 4.382 4.480 0.001 0.000 0.261 117 M C 2.133 178.452 176.300 0.031 0.000 1.067 117 M CA 1.656 56.979 55.300 0.039 0.000 1.116 117 M CB -0.327 32.279 32.600 0.010 0.000 1.348 117 M HN 0.371 nan 8.290 nan 0.000 0.407 118 R N -0.705 119.821 120.500 0.044 0.000 2.148 118 R HA -0.010 4.331 4.340 0.001 0.000 0.223 118 R C 1.128 177.474 176.300 0.077 0.000 1.088 118 R CA 1.212 57.343 56.100 0.051 0.000 0.985 118 R CB -0.177 30.152 30.300 0.047 0.000 0.880 118 R HN 0.504 nan 8.270 nan 0.000 0.451 119 N N -1.148 117.624 118.700 0.120 0.000 2.227 119 N HA 0.003 4.744 4.740 0.001 0.000 0.196 119 N C -0.301 175.366 175.510 0.263 0.000 1.142 119 N CA 0.175 53.354 53.050 0.216 0.000 0.887 119 N CB 1.271 39.954 38.487 0.326 0.000 1.022 119 N HN -0.133 nan 8.380 nan 0.000 0.500 120 S N 0.705 116.499 115.700 0.156 0.000 3.858 120 S HA -0.118 4.352 4.470 0.001 0.000 0.356 120 S C -0.486 174.142 174.600 0.047 0.000 1.013 120 S CA 0.217 58.475 58.200 0.097 0.000 1.083 120 S CB -1.692 61.565 63.200 0.094 0.000 0.883 120 S HN 0.313 nan 8.310 nan 0.000 0.475 121 T N 1.689 116.201 114.554 -0.070 0.000 2.978 121 T HA 0.190 4.540 4.350 0.001 0.000 0.278 121 T C 1.382 175.824 174.700 -0.430 0.000 0.945 121 T CA 0.481 62.286 62.100 -0.493 0.000 1.070 121 T CB 1.177 69.772 68.868 -0.455 0.000 0.948 121 T HN 0.436 nan 8.240 nan 0.000 0.617 122 V N 4.957 124.694 119.914 -0.296 0.000 2.626 122 V HA -0.077 4.044 4.120 0.001 0.000 0.252 122 V C 1.972 178.096 176.094 0.049 0.000 1.067 122 V CA 1.331 63.637 62.300 0.010 0.000 1.081 122 V CB -0.522 31.404 31.823 0.173 0.000 0.686 122 V HN 1.024 nan 8.190 nan 0.000 0.468 123 W N -0.575 120.701 121.300 -0.040 0.000 2.374 123 W HA -0.093 4.568 4.660 0.001 0.000 0.288 123 W C 1.620 178.028 176.519 -0.185 0.000 1.218 123 W CA 1.314 58.633 57.345 -0.045 0.000 1.245 123 W CB -1.299 28.159 29.460 -0.003 0.000 1.126 123 W HN 0.205 nan 8.180 nan 0.000 0.545 124 V N 1.231 120.660 119.914 -0.809 0.000 2.343 124 V HA -0.335 3.785 4.120 0.001 0.000 0.247 124 V C 2.166 177.425 176.094 -1.391 0.000 1.051 124 V CA 2.009 63.601 62.300 -1.179 0.000 1.036 124 V CB -1.365 29.617 31.823 -1.401 0.000 0.654 124 V HN 0.079 nan 8.190 nan 0.000 0.451 125 Y N 0.419 120.229 120.300 -0.816 0.000 2.337 125 Y HA -0.101 4.449 4.550 0.001 0.000 0.293 125 Y C 2.535 178.303 175.900 -0.220 0.000 1.123 125 Y CA 1.293 58.986 58.100 -0.678 0.000 1.201 125 Y CB -0.191 37.987 38.460 -0.471 0.000 1.011 125 Y HN 0.280 nan 8.280 nan 0.000 0.545 126 E N 0.284 120.577 120.200 0.154 0.000 2.085 126 E HA -0.257 4.094 4.350 0.001 0.000 0.194 126 E C 2.077 178.769 176.600 0.153 0.000 0.994 126 E CA 1.382 57.960 56.400 0.296 0.000 0.801 126 E CB -0.343 29.516 29.700 0.264 0.000 0.743 126 E HN 0.399 nan 8.360 nan 0.000 0.453 127 L N -0.020 121.168 121.223 -0.059 0.000 2.046 127 L HA -0.202 4.138 4.340 0.001 0.000 0.208 127 L C 1.890 178.748 176.870 -0.020 0.000 1.077 127 L CA 1.153 55.939 54.840 -0.090 0.000 0.747 127 L CB -0.123 41.799 42.059 -0.229 0.000 0.896 127 L HN 0.111 nan 8.230 nan 0.000 0.432 128 F N -0.277 119.602 119.950 -0.118 0.000 2.186 128 F HA -0.132 4.395 4.527 0.001 0.000 0.299 128 F C 2.566 178.473 175.800 0.178 0.000 1.090 128 F CA 0.664 58.614 58.000 -0.085 0.000 1.307 128 F CB -1.686 37.108 39.000 -0.344 0.000 1.019 128 F HN 0.127 nan 8.300 nan 0.000 0.489 129 A N 0.268 123.387 122.820 0.498 0.000 1.865 129 A HA -0.247 4.074 4.320 0.001 0.000 0.217 129 A C 2.249 180.081 177.584 0.414 0.000 1.191 129 A CA 2.003 54.418 52.037 0.630 0.000 0.623 129 A CB -0.762 18.727 19.000 0.815 0.000 0.826 129 A HN 0.195 nan 8.150 nan 0.000 0.444 130 K N -0.011 120.575 120.400 0.309 0.000 2.063 130 K HA -0.163 4.158 4.320 0.001 0.000 0.208 130 K C 1.883 178.603 176.600 0.199 0.000 1.048 130 K CA 1.614 58.032 56.287 0.219 0.000 0.928 130 K CB -0.290 32.312 32.500 0.170 0.000 0.713 130 K HN 0.608 nan 8.250 nan 0.000 0.442 131 D N 0.064 120.596 120.400 0.219 0.000 2.123 131 D HA -0.079 4.561 4.640 0.001 0.000 0.200 131 D C 1.790 178.214 176.300 0.206 0.000 0.976 131 D CA 0.975 55.096 54.000 0.201 0.000 0.831 131 D CB 0.110 41.041 40.800 0.219 0.000 0.974 131 D HN 0.171 nan 8.370 nan 0.000 0.469 132 I N 0.112 120.842 120.570 0.266 0.000 2.193 132 I HA 0.084 4.255 4.170 0.001 0.000 0.240 132 I C 1.611 177.842 176.117 0.191 0.000 1.084 132 I CA 0.930 62.390 61.300 0.266 0.000 1.365 132 I CB -0.461 37.776 38.000 0.394 0.000 1.064 132 I HN 0.229 nan 8.210 nan 0.000 0.410 133 G N 0.504 109.427 108.800 0.205 0.000 2.592 133 G HA2 -0.226 3.734 3.960 0.001 0.000 0.684 133 G HA3 -0.226 3.734 3.960 0.001 0.000 0.684 133 G C 0.111 175.064 174.900 0.087 0.000 1.291 133 G CA 0.039 45.216 45.100 0.129 0.000 0.891 133 G HN 0.300 nan 8.290 nan 0.000 0.544 134 E N -1.056 119.156 120.200 0.020 0.000 2.340 134 E HA 0.097 4.447 4.350 0.001 0.000 0.194 134 E C 1.709 178.263 176.600 -0.075 0.000 0.996 134 E CA 0.955 57.318 56.400 -0.063 0.000 0.869 134 E CB 0.088 29.740 29.700 -0.080 0.000 0.835 134 E HN 0.449 nan 8.360 nan 0.000 0.493 135 D N 0.792 121.162 120.400 -0.050 0.000 2.081 135 D HA -0.143 4.497 4.640 0.001 0.000 0.194 135 D C 1.600 177.832 176.300 -0.113 0.000 0.986 135 D CA 1.279 55.237 54.000 -0.070 0.000 0.837 135 D CB 0.071 40.839 40.800 -0.054 0.000 0.985 135 D HN -0.027 nan 8.370 nan 0.000 0.448 136 K N -0.004 120.321 120.400 -0.124 0.000 2.152 136 K HA -0.110 4.210 4.320 0.001 0.000 0.206 136 K C 1.971 178.408 176.600 -0.272 0.000 1.048 136 K CA 1.105 57.237 56.287 -0.257 0.000 0.933 136 K CB -0.110 32.271 32.500 -0.199 0.000 0.721 136 K HN 0.083 nan 8.250 nan 0.000 0.447 137 A N 1.085 123.865 122.820 -0.067 0.000 1.877 137 A HA -0.184 4.137 4.320 0.001 0.000 0.216 137 A C 2.055 179.597 177.584 -0.070 0.000 1.186 137 A CA 1.428 53.474 52.037 0.015 0.000 0.620 137 A CB -0.450 18.583 19.000 0.054 0.000 0.822 137 A HN 0.203 nan 8.150 nan 0.000 0.443 138 R N -1.379 119.062 120.500 -0.099 0.000 2.120 138 R HA -0.123 4.218 4.340 0.001 0.000 0.234 138 R C 2.354 178.610 176.300 -0.074 0.000 1.123 138 R CA 1.490 57.551 56.100 -0.066 0.000 0.975 138 R CB -0.098 30.157 30.300 -0.075 0.000 0.866 138 R HN 0.360 nan 8.270 nan 0.000 0.446 139 R N -0.768 119.640 120.500 -0.153 0.000 2.100 139 R HA -0.058 4.282 4.340 0.001 0.000 0.220 139 R C 1.602 177.786 176.300 -0.193 0.000 1.091 139 R CA 1.317 57.307 56.100 -0.182 0.000 0.986 139 R CB -0.534 29.618 30.300 -0.247 0.000 0.888 139 R HN 0.195 nan 8.270 nan 0.000 0.444 140 Y N 0.286 120.397 120.300 -0.315 0.000 2.163 140 Y HA -0.079 4.471 4.550 0.001 0.000 0.288 140 Y C 1.997 177.699 175.900 -0.330 0.000 1.136 140 Y CA 1.056 58.832 58.100 -0.540 0.000 1.147 140 Y CB -0.563 37.030 38.460 -1.444 0.000 0.987 140 Y HN -0.017 nan 8.280 nan 0.000 0.509 141 L N -0.422 120.780 121.223 -0.035 0.000 2.191 141 L HA -0.235 4.106 4.340 0.001 0.000 0.212 141 L C 2.160 179.167 176.870 0.229 0.000 1.103 141 L CA 1.508 56.499 54.840 0.251 0.000 0.769 141 L CB -0.281 41.948 42.059 0.283 0.000 0.908 141 L HN 0.125 nan 8.230 nan 0.000 0.438 142 K N -1.108 119.364 120.400 0.120 0.000 2.314 142 K HA -0.053 4.267 4.320 0.001 0.000 0.198 142 K C 2.054 178.709 176.600 0.093 0.000 1.045 142 K CA 0.296 56.643 56.287 0.099 0.000 0.988 142 K CB 0.188 32.715 32.500 0.045 0.000 0.783 142 K HN 0.305 nan 8.250 nan 0.000 0.484 143 Q N 0.520 120.369 119.800 0.082 0.000 2.124 143 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 143 Q C 1.716 177.798 176.000 0.136 0.000 0.977 143 Q CA 1.346 57.187 55.803 0.063 0.000 0.850 143 Q CB 0.016 28.757 28.738 0.004 0.000 0.901 143 Q HN 0.440 nan 8.270 nan 0.000 0.429 144 I N -2.378 118.346 120.570 0.257 0.000 3.891 144 I HA 0.213 4.384 4.170 0.001 0.000 0.331 144 I C -0.312 176.024 176.117 0.365 0.000 1.406 144 I CA -0.217 61.309 61.300 0.377 0.000 1.139 144 I CB 0.083 38.446 38.000 0.606 0.000 1.056 144 I HN -0.035 nan 8.210 nan 0.000 0.399 145 D N 2.066 122.621 120.400 0.258 0.000 2.745 145 D HA -0.342 4.299 4.640 0.001 0.000 0.225 145 D C -0.600 175.847 176.300 0.245 0.000 1.212 145 D CA 0.888 55.013 54.000 0.207 0.000 0.632 145 D CB -1.295 39.593 40.800 0.147 0.000 0.994 145 D HN 0.708 nan 8.370 nan 0.000 0.407 146 Y N 0.807 121.197 120.300 0.150 0.000 2.518 146 Y HA 0.476 5.026 4.550 0.001 0.000 0.344 146 Y C 1.564 177.517 175.900 0.088 0.000 0.982 146 Y CA 0.635 58.795 58.100 0.100 0.000 1.234 146 Y CB 0.562 39.078 38.460 0.093 0.000 1.114 146 Y HN 0.341 nan 8.280 nan 0.000 0.515 147 G N 5.524 114.224 108.800 -0.168 0.000 2.686 147 G HA2 -0.399 3.561 3.960 0.001 0.000 0.329 147 G HA3 -0.399 3.561 3.960 0.001 0.000 0.329 147 G C 0.053 174.979 174.900 0.045 0.000 1.187 147 G CA 0.878 45.929 45.100 -0.081 0.000 0.965 147 G HN 0.807 nan 8.290 nan 0.000 0.549 158 Y N -1.959 118.069 120.300 -0.453 0.000 2.651 158 Y HA 0.123 4.674 4.550 0.001 0.000 0.296 158 Y C 1.830 177.645 175.900 -0.142 0.000 1.150 158 Y CA 1.216 59.204 58.100 -0.187 0.000 1.348 158 Y CB -0.502 37.950 38.460 -0.014 0.000 0.983 158 Y HN 0.574 nan 8.280 nan 0.000 0.555 159 W N -0.357 120.567 121.300 -0.625 0.000 2.996 159 W HA 0.331 4.992 4.660 0.001 0.000 0.270 159 W C 0.675 177.077 176.519 -0.194 0.000 1.280 159 W CA -0.084 56.922 57.345 -0.566 0.000 1.549 159 W CB -0.513 28.435 29.460 -0.854 0.000 1.079 159 W HN 0.011 nan 8.180 nan 0.000 0.629 160 I N 0.026 120.260 120.570 -0.559 0.000 3.300 160 I HA 0.115 4.285 4.170 0.001 0.000 0.279 160 I C 1.539 177.528 176.117 -0.213 0.000 1.172 160 I CA 0.803 61.926 61.300 -0.295 0.000 1.431 160 I CB -0.391 37.401 38.000 -0.347 0.000 1.240 160 I HN -0.200 nan 8.210 nan 0.000 0.453 161 D N 0.986 121.223 120.400 -0.271 0.000 2.449 161 D HA 0.226 4.866 4.640 0.001 0.000 0.210 161 D C 1.273 177.522 176.300 -0.084 0.000 1.094 161 D CA 0.442 54.347 54.000 -0.158 0.000 0.846 161 D CB 0.704 41.402 40.800 -0.171 0.000 1.003 161 D HN 0.306 nan 8.370 nan 0.000 0.504 162 G N 0.680 109.439 108.800 -0.069 0.000 2.504 162 G HA2 0.044 4.004 3.960 0.001 0.000 0.257 162 G HA3 0.044 4.004 3.960 0.001 0.000 0.257 162 G C 0.714 175.644 174.900 0.050 0.000 1.451 162 G CA -0.208 44.909 45.100 0.029 0.000 1.059 162 G HN -0.026 nan 8.290 nan 0.000 0.550 163 N N -1.474 117.275 118.700 0.081 0.000 2.405 163 N HA 0.077 4.818 4.740 0.001 0.000 0.175 163 N C 0.734 176.300 175.510 0.094 0.000 1.051 163 N CA -0.455 52.638 53.050 0.072 0.000 0.899 163 N CB 0.041 38.561 38.487 0.055 0.000 1.000 163 N HN 0.270 nan 8.380 nan 0.000 0.451 164 L N 1.988 123.292 121.223 0.136 0.000 2.667 164 L HA -0.030 4.310 4.340 0.001 0.000 0.278 164 L C -0.551 176.398 176.870 0.132 0.000 1.217 164 L CA 0.990 55.918 54.840 0.146 0.000 0.935 164 L CB -0.012 42.142 42.059 0.159 0.000 1.193 164 L HN 0.045 nan 8.230 nan 0.000 0.493 165 K N 6.184 126.659 120.400 0.126 0.000 2.523 165 K HA 0.618 4.938 4.320 0.001 0.000 0.257 165 K C -1.403 175.244 176.600 0.078 0.000 0.932 165 K CA -0.720 55.647 56.287 0.134 0.000 0.812 165 K CB 2.440 34.994 32.500 0.090 0.000 1.326 165 K HN 0.599 nan 8.250 nan 0.000 0.433 166 I N 1.173 121.805 120.570 0.103 0.000 2.686 166 I HA 0.314 4.484 4.170 0.001 0.000 0.295 166 I C -0.614 175.624 176.117 0.202 0.000 1.114 166 I CA -0.402 60.884 61.300 -0.023 0.000 1.038 166 I CB 2.163 39.932 38.000 -0.385 0.000 1.238 166 I HN 0.846 nan 8.210 nan 0.000 0.420 167 S N 5.154 120.954 115.700 0.167 0.000 2.652 167 S HA 0.517 4.987 4.470 0.001 0.000 0.270 167 S C 1.218 176.037 174.600 0.364 0.000 1.243 167 S CA 0.008 58.411 58.200 0.338 0.000 0.999 167 S CB 1.717 65.053 63.200 0.228 0.000 0.973 167 S HN 0.871 nan 8.310 nan 0.000 0.544 168 A N 0.743 123.867 122.820 0.507 0.000 1.927 168 A HA -0.213 4.108 4.320 0.001 0.000 0.220 168 A C 1.941 179.604 177.584 0.132 0.000 1.185 168 A CA 2.343 54.597 52.037 0.363 0.000 0.639 168 A CB -1.734 17.451 19.000 0.309 0.000 0.820 168 A HN 1.018 nan 8.150 nan 0.000 0.451 169 H N -0.838 118.324 119.070 0.152 0.000 2.389 169 H HA -0.024 4.533 4.556 0.001 0.000 0.299 169 H C 1.997 177.350 175.328 0.043 0.000 1.081 169 H CA 1.629 57.731 56.048 0.090 0.000 1.345 169 H CB 0.061 29.866 29.762 0.073 0.000 1.393 169 H HN 0.655 nan 8.280 nan 0.000 0.520 170 E N 0.051 120.335 120.200 0.139 0.000 2.371 170 E HA -0.103 4.248 4.350 0.001 0.000 0.194 170 E C 1.837 178.424 176.600 -0.022 0.000 1.012 170 E CA 0.149 56.570 56.400 0.034 0.000 0.860 170 E CB 0.255 29.935 29.700 -0.033 0.000 0.811 170 E HN 0.513 nan 8.360 nan 0.000 0.502 171 Q N 0.580 120.359 119.800 -0.035 0.000 1.990 171 Q HA -0.133 4.208 4.340 0.001 0.000 0.200 171 Q C 2.372 178.397 176.000 0.042 0.000 0.980 171 Q CA 0.847 56.624 55.803 -0.044 0.000 0.832 171 Q CB -0.131 28.521 28.738 -0.143 0.000 0.897 171 Q HN 0.309 nan 8.270 nan 0.000 0.427 172 I N 1.286 121.860 120.570 0.005 0.000 2.113 172 I HA -0.331 3.839 4.170 0.001 0.000 0.242 172 I C 2.529 178.546 176.117 -0.165 0.000 1.057 172 I CA 1.551 62.809 61.300 -0.070 0.000 1.314 172 I CB -1.268 36.710 38.000 -0.037 0.000 1.022 172 I HN 0.202 nan 8.210 nan 0.000 0.408 173 L N -0.581 120.606 121.223 -0.060 0.000 2.131 173 L HA -0.228 4.113 4.340 0.001 0.000 0.210 173 L C 2.573 179.427 176.870 -0.027 0.000 1.092 173 L CA 1.219 56.019 54.840 -0.067 0.000 0.759 173 L CB -0.704 41.363 42.059 0.013 0.000 0.903 173 L HN 0.136 nan 8.230 nan 0.000 0.435 174 F N 0.543 120.455 119.950 -0.063 0.000 2.098 174 F HA -0.152 4.375 4.527 0.001 0.000 0.294 174 F C 2.150 177.951 175.800 0.000 0.000 1.107 174 F CA 1.384 59.395 58.000 0.018 0.000 1.234 174 F CB -0.253 38.813 39.000 0.111 0.000 1.002 174 F HN -0.161 nan 8.300 nan 0.000 0.472 175 L N 0.464 121.618 121.223 -0.115 0.000 2.043 175 L HA -0.261 4.079 4.340 0.001 0.000 0.212 175 L C 2.738 179.391 176.870 -0.361 0.000 1.075 175 L CA 2.005 56.776 54.840 -0.115 0.000 0.752 175 L CB -0.854 41.321 42.059 0.194 0.000 0.891 175 L HN 0.176 nan 8.230 nan 0.000 0.432 176 R N 0.587 120.690 120.500 -0.662 0.000 2.120 176 R HA -0.162 4.178 4.340 0.001 0.000 0.234 176 R C 2.224 178.321 176.300 -0.337 0.000 1.123 176 R CA 1.309 56.910 56.100 -0.832 0.000 0.975 176 R CB -0.002 29.726 30.300 -0.954 0.000 0.866 176 R HN 0.308 nan 8.270 nan 0.000 0.446 177 K N 0.261 120.488 120.400 -0.289 0.000 2.062 177 K HA -0.119 4.201 4.320 0.001 0.000 0.205 177 K C 2.074 178.564 176.600 -0.184 0.000 1.051 177 K CA 1.045 57.223 56.287 -0.182 0.000 0.941 177 K CB -0.211 32.215 32.500 -0.122 0.000 0.719 177 K HN 0.112 nan 8.250 nan 0.000 0.440 178 L N 0.751 121.792 121.223 -0.303 0.000 2.012 178 L HA -0.234 4.107 4.340 0.001 0.000 0.210 178 L C 2.241 179.079 176.870 -0.053 0.000 1.073 178 L CA 1.698 56.423 54.840 -0.192 0.000 0.748 178 L CB -0.770 41.132 42.059 -0.261 0.000 0.891 178 L HN 0.159 nan 8.230 nan 0.000 0.431 179 Y N 0.830 120.943 120.300 -0.311 0.000 2.139 179 Y HA -0.260 4.291 4.550 0.001 0.000 0.282 179 Y C 2.149 177.953 175.900 -0.160 0.000 1.179 179 Y CA 1.972 59.851 58.100 -0.368 0.000 1.161 179 Y CB -0.114 37.935 38.460 -0.684 0.000 0.970 179 Y HN 0.202 nan 8.280 nan 0.000 0.511 180 R N 0.610 120.997 120.500 -0.188 0.000 2.334 180 R HA 0.050 4.390 4.340 0.001 0.000 0.220 180 R C -0.019 176.196 176.300 -0.141 0.000 0.917 180 R CA 0.621 56.599 56.100 -0.203 0.000 1.073 180 R CB -0.702 29.553 30.300 -0.076 0.000 1.056 180 R HN 0.479 nan 8.270 nan 0.000 0.506 181 N N 1.472 120.103 118.700 -0.116 0.000 2.725 181 N HA -0.216 4.524 4.740 0.001 0.000 0.249 181 N C 0.269 175.765 175.510 -0.024 0.000 1.103 181 N CA 0.830 53.847 53.050 -0.056 0.000 0.707 181 N CB -1.012 37.441 38.487 -0.058 0.000 1.043 181 N HN 0.480 nan 8.380 nan 0.000 0.553 182 Q N -0.187 119.597 119.800 -0.028 0.000 2.408 182 Q HA 0.230 4.571 4.340 0.001 0.000 0.205 182 Q C 0.734 176.750 176.000 0.027 0.000 0.919 182 Q CA 0.267 56.066 55.803 -0.008 0.000 0.932 182 Q CB 0.392 29.118 28.738 -0.020 0.000 1.058 182 Q HN 0.456 nan 8.270 nan 0.000 0.517 183 L N 2.631 123.895 121.223 0.068 0.000 2.467 183 L HA 0.112 4.453 4.340 0.001 0.000 0.270 183 L C -1.724 175.208 176.870 0.103 0.000 1.205 183 L CA -1.495 53.442 54.840 0.161 0.000 0.828 183 L CB 0.026 42.286 42.059 0.335 0.000 1.101 183 L HN -0.050 nan 8.230 nan 0.000 0.479 184 P HA 0.188 nan 4.420 nan 0.000 0.218 184 P C -1.030 175.964 177.300 -0.510 0.000 1.793 184 P CA 0.270 63.221 63.100 -0.249 0.000 0.941 184 P CB -0.310 31.220 31.700 -0.282 0.000 1.919 185 F N -0.427 119.560 119.950 0.062 0.000 2.650 185 F HA 0.410 4.937 4.527 0.001 0.000 0.320 185 F C 0.907 176.706 175.800 -0.001 0.000 1.091 185 F CA -1.309 56.727 58.000 0.059 0.000 0.962 185 F CB 1.465 40.513 39.000 0.081 0.000 1.363 185 F HN -0.324 nan 8.300 nan 0.000 0.482 186 K N 0.689 121.190 120.400 0.167 0.000 2.451 186 K HA 0.162 4.483 4.320 0.001 0.000 0.280 186 K C 0.729 177.305 176.600 -0.040 0.000 1.020 186 K CA -0.121 56.130 56.287 -0.061 0.000 1.008 186 K CB 0.879 33.158 32.500 -0.367 0.000 0.917 186 K HN 0.435 nan 8.250 nan 0.000 0.478 187 V N 3.385 123.276 119.914 -0.038 0.000 2.392 187 V HA -0.297 3.823 4.120 0.001 0.000 0.249 187 V C 2.216 178.287 176.094 -0.037 0.000 1.059 187 V CA 2.243 64.530 62.300 -0.022 0.000 1.051 187 V CB -0.835 30.973 31.823 -0.026 0.000 0.658 187 V HN 0.890 nan 8.190 nan 0.000 0.455 188 E N -0.504 119.643 120.200 -0.088 0.000 2.118 188 E HA -0.287 4.063 4.350 0.001 0.000 0.195 188 E C 2.034 178.646 176.600 0.020 0.000 0.992 188 E CA 1.818 58.179 56.400 -0.064 0.000 0.804 188 E CB -0.435 29.211 29.700 -0.091 0.000 0.741 188 E HN 0.680 nan 8.360 nan 0.000 0.458 189 H N 1.109 120.163 119.070 -0.027 0.000 2.363 189 H HA -0.005 4.551 4.556 0.001 0.000 0.301 189 H C 2.152 177.419 175.328 -0.102 0.000 1.074 189 H CA 1.594 57.594 56.048 -0.080 0.000 1.354 189 H CB -0.357 29.348 29.762 -0.096 0.000 1.397 189 H HN 0.378 nan 8.280 nan 0.000 0.516 190 Q N 0.619 120.451 119.800 0.053 0.000 2.061 190 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 190 Q C 2.393 178.397 176.000 0.006 0.000 0.984 190 Q CA 0.998 56.807 55.803 0.010 0.000 0.846 190 Q CB -0.096 28.662 28.738 0.033 0.000 0.902 190 Q HN 0.397 nan 8.270 nan 0.000 0.421 191 R N 0.358 120.863 120.500 0.007 0.000 2.091 191 R HA -0.165 4.175 4.340 0.001 0.000 0.238 191 R C 2.380 178.671 176.300 -0.015 0.000 1.136 191 R CA 1.186 57.287 56.100 0.001 0.000 0.959 191 R CB -0.498 29.798 30.300 -0.007 0.000 0.856 191 R HN 0.190 nan 8.270 nan 0.000 0.437 192 L N 0.827 122.038 121.223 -0.020 0.000 2.046 192 L HA -0.145 4.195 4.340 0.001 0.000 0.208 192 L C 2.077 178.900 176.870 -0.079 0.000 1.077 192 L CA 1.615 56.423 54.840 -0.053 0.000 0.747 192 L CB -0.384 41.645 42.059 -0.051 0.000 0.896 192 L HN -0.097 nan 8.230 nan 0.000 0.432 193 V N -0.233 119.631 119.914 -0.083 0.000 2.358 193 V HA -0.275 3.845 4.120 0.001 0.000 0.246 193 V C 2.583 178.624 176.094 -0.088 0.000 1.047 193 V CA 2.002 64.238 62.300 -0.106 0.000 1.035 193 V CB -0.742 30.999 31.823 -0.137 0.000 0.658 193 V HN 0.457 nan 8.190 nan 0.000 0.452 194 K N 0.101 120.477 120.400 -0.040 0.000 2.057 194 K HA -0.247 4.074 4.320 0.001 0.000 0.207 194 K C 1.969 178.513 176.600 -0.093 0.000 1.049 194 K CA 1.909 58.176 56.287 -0.033 0.000 0.931 194 K CB -0.363 32.209 32.500 0.120 0.000 0.714 194 K HN 0.541 nan 8.250 nan 0.000 0.440 195 D N 1.249 121.609 120.400 -0.067 0.000 2.092 195 D HA -0.165 4.475 4.640 0.001 0.000 0.193 195 D C 1.828 178.069 176.300 -0.098 0.000 0.994 195 D CA 1.202 55.154 54.000 -0.080 0.000 0.828 195 D CB -0.129 40.631 40.800 -0.068 0.000 0.963 195 D HN 0.058 nan 8.370 nan 0.000 0.450 196 L N -0.471 120.693 121.223 -0.098 0.000 2.187 196 L HA -0.141 4.199 4.340 0.001 0.000 0.213 196 L C 2.498 179.310 176.870 -0.096 0.000 1.100 196 L CA 0.891 55.676 54.840 -0.092 0.000 0.765 196 L CB -0.350 41.656 42.059 -0.089 0.000 0.904 196 L HN 0.208 nan 8.230 nan 0.000 0.437 197 M N -0.836 118.682 119.600 -0.136 0.000 2.619 197 M HA 0.028 4.509 4.480 0.001 0.000 0.251 197 M C 0.493 176.693 176.300 -0.168 0.000 1.106 197 M CA 0.424 55.624 55.300 -0.168 0.000 1.086 197 M CB 0.040 32.474 32.600 -0.276 0.000 1.465 197 M HN 0.062 nan 8.290 nan 0.000 0.506 198 I N 0.965 121.445 120.570 -0.149 0.000 2.683 198 I HA -0.103 4.068 4.170 0.001 0.000 0.286 198 I C 1.491 177.569 176.117 -0.066 0.000 1.175 198 I CA 0.516 61.737 61.300 -0.131 0.000 1.429 198 I CB 0.648 38.575 38.000 -0.121 0.000 1.371 198 I HN 0.275 nan 8.210 nan 0.000 0.569 199 T N 1.321 115.859 114.554 -0.028 0.000 2.986 199 T HA 0.327 4.678 4.350 0.001 0.000 0.264 199 T C 0.208 174.934 174.700 0.043 0.000 0.964 199 T CA -0.247 61.878 62.100 0.041 0.000 0.895 199 T CB 0.434 69.392 68.868 0.150 0.000 1.163 199 T HN 0.675 nan 8.240 nan 0.000 0.517 200 E N -0.648 119.556 120.200 0.007 0.000 2.393 200 E HA 0.577 4.927 4.350 0.001 0.000 0.282 200 E C -2.162 174.295 176.600 -0.237 0.000 1.096 200 E CA -0.652 55.732 56.400 -0.026 0.000 0.866 200 E CB 1.797 31.605 29.700 0.180 0.000 1.232 200 E HN 0.466 nan 8.360 nan 0.000 0.431 201 A N 1.217 123.686 122.820 -0.586 0.000 2.594 201 A HA 0.810 5.131 4.320 0.001 0.000 0.296 201 A C -0.791 175.981 177.584 -1.354 0.000 1.061 201 A CA 0.013 51.408 52.037 -1.070 0.000 0.689 201 A CB 1.693 20.346 19.000 -0.578 0.000 1.280 201 A HN 0.581 nan 8.150 nan 0.000 0.406 202 G N -0.454 107.146 108.800 -1.999 0.000 3.108 202 G HA2 0.533 4.494 3.960 0.001 0.000 0.268 202 G HA3 0.533 4.494 3.960 0.001 0.000 0.268 202 G C 0.330 174.805 174.900 -0.707 0.000 1.361 202 G CA -0.581 43.800 45.100 -1.198 0.000 1.047 202 G HN 0.694 nan 8.290 nan 0.000 0.540 203 R N -0.626 119.686 120.500 -0.314 0.000 2.096 203 R HA -0.031 4.310 4.340 0.001 0.000 0.235 203 R C 1.895 178.125 176.300 -0.116 0.000 1.127 203 R CA 1.541 57.549 56.100 -0.153 0.000 0.968 203 R CB -0.172 30.108 30.300 -0.033 0.000 0.861 203 R HN 0.328 nan 8.270 nan 0.000 0.440 204 S N -0.515 115.157 115.700 -0.047 0.000 2.554 204 S HA 0.100 4.570 4.470 0.001 0.000 0.226 204 S C -0.530 174.045 174.600 -0.042 0.000 0.980 204 S CA -0.391 57.857 58.200 0.080 0.000 0.939 204 S CB 0.360 63.760 63.200 0.333 0.000 0.832 204 S HN 0.373 nan 8.310 nan 0.000 0.486 205 W N -0.094 120.960 121.300 -0.410 0.000 3.479 205 W HA 0.611 5.271 4.660 0.001 0.000 0.304 205 W C -2.469 173.789 176.519 -0.436 0.000 1.243 205 W CA -1.127 55.793 57.345 -0.708 0.000 1.202 205 W CB 0.112 28.659 29.460 -1.522 0.000 1.346 205 W HN -0.224 nan 8.180 nan 0.000 0.539 206 I N 4.260 124.727 120.570 -0.171 0.000 2.476 206 I HA 0.160 4.331 4.170 0.001 0.000 0.281 206 I C -0.707 175.379 176.117 -0.051 0.000 1.040 206 I CA -0.822 60.374 61.300 -0.175 0.000 1.094 206 I CB 1.792 39.701 38.000 -0.151 0.000 1.219 206 I HN 0.260 nan 8.210 nan 0.000 0.450 207 L N 7.616 128.866 121.223 0.045 0.000 2.325 207 L HA 0.397 4.738 4.340 0.001 0.000 0.284 207 L C -0.162 176.621 176.870 -0.146 0.000 1.089 207 L CA 0.373 55.237 54.840 0.039 0.000 0.836 207 L CB -0.063 42.147 42.059 0.250 0.000 1.184 207 L HN 0.478 nan 8.230 nan 0.000 0.444 208 R N 5.061 125.315 120.500 -0.411 0.000 2.310 208 R HA 0.852 5.193 4.340 0.001 0.000 0.324 208 R C -0.847 175.103 176.300 -0.582 0.000 0.955 208 R CA -0.456 55.289 56.100 -0.593 0.000 0.830 208 R CB 1.524 31.169 30.300 -1.090 0.000 1.154 208 R HN 0.785 nan 8.270 nan 0.000 0.458 209 A N 2.472 125.097 122.820 -0.325 0.000 2.599 209 A HA 0.734 5.054 4.320 0.001 0.000 0.290 209 A C -1.623 175.916 177.584 -0.074 0.000 1.101 209 A CA -0.737 51.120 52.037 -0.300 0.000 0.674 209 A CB 2.104 20.922 19.000 -0.303 0.000 1.277 209 A HN 0.441 nan 8.150 nan 0.000 0.419 210 K N 0.576 120.955 120.400 -0.035 0.000 2.589 210 K HA 0.525 4.846 4.320 0.001 0.000 0.253 210 K C -0.278 176.510 176.600 0.314 0.000 0.974 210 K CA 0.400 56.758 56.287 0.117 0.000 0.835 210 K CB 1.228 33.715 32.500 -0.023 0.000 1.272 210 K HN 1.127 nan 8.250 nan 0.000 0.444 211 T N 0.177 114.998 114.554 0.445 0.000 2.856 211 T HA 0.631 4.981 4.350 0.001 0.000 0.306 211 T C 0.577 175.471 174.700 0.324 0.000 1.062 211 T CA -0.130 62.226 62.100 0.426 0.000 1.083 211 T CB 1.168 70.180 68.868 0.240 0.000 0.984 211 T HN 0.596 nan 8.240 nan 0.000 0.542 212 G N -0.164 108.894 108.800 0.430 0.000 2.659 212 G HA2 0.529 4.489 3.960 0.001 0.000 0.296 212 G HA3 0.529 4.489 3.960 0.001 0.000 0.296 212 G C -2.330 172.894 174.900 0.541 0.000 1.369 212 G CA -1.012 44.374 45.100 0.476 0.000 0.937 212 G HN 0.877 nan 8.290 nan 0.000 0.485 213 W N 2.165 123.583 121.300 0.197 0.000 2.680 213 W HA 0.421 5.082 4.660 0.001 0.000 0.305 213 W C 0.489 176.976 176.519 -0.053 0.000 1.033 213 W CA -0.859 56.517 57.345 0.052 0.000 1.242 213 W CB 1.326 30.795 29.460 0.015 0.000 1.138 213 W HN 0.602 nan 8.180 nan 0.000 0.358 214 E N 2.132 121.973 120.200 -0.598 0.000 2.051 214 E HA 0.020 4.370 4.350 0.001 0.000 0.192 214 E C 1.325 177.245 176.600 -1.134 0.000 0.991 214 E CA 2.372 58.263 56.400 -0.849 0.000 0.799 214 E CB 0.196 29.159 29.700 -1.228 0.000 0.748 214 E HN 0.813 nan 8.360 nan 0.000 0.449 215 G N -0.419 107.595 108.800 -1.310 0.000 4.399 215 G HA2 -0.145 3.816 3.960 0.001 0.000 0.158 215 G HA3 -0.145 3.816 3.960 0.001 0.000 0.158 215 G C 1.306 176.093 174.900 -0.189 0.000 1.911 215 G CA 0.128 44.679 45.100 -0.916 0.000 0.926 215 G HN 0.138 nan 8.290 nan 0.000 0.292 216 R N 0.245 120.597 120.500 -0.248 0.000 2.092 216 R HA 0.277 4.618 4.340 0.001 0.000 0.231 216 R C 0.847 177.205 176.300 0.097 0.000 1.119 216 R CA 1.673 57.765 56.100 -0.014 0.000 0.970 216 R CB -0.310 30.030 30.300 0.067 0.000 0.864 216 R HN 0.512 nan 8.270 nan 0.000 0.440 217 F N -2.640 117.345 119.950 0.059 0.000 2.613 217 F HA 0.808 5.336 4.527 0.001 0.000 0.314 217 F C -0.201 175.646 175.800 0.080 0.000 1.075 217 F CA -1.719 56.269 58.000 -0.020 0.000 0.945 217 F CB 1.200 40.045 39.000 -0.259 0.000 1.310 217 F HN -0.126 nan 8.300 nan 0.000 0.467 218 G N -0.062 108.873 108.800 0.225 0.000 2.619 218 G HA2 0.547 4.508 3.960 0.001 0.000 0.296 218 G HA3 0.547 4.508 3.960 0.001 0.000 0.296 218 G C -2.566 172.401 174.900 0.111 0.000 1.334 218 G CA -0.987 44.268 45.100 0.258 0.000 0.934 218 G HN 0.732 nan 8.290 nan 0.000 0.476 219 W N -0.672 120.806 121.300 0.296 0.000 2.578 219 W HA 0.677 5.338 4.660 0.001 0.000 0.346 219 W C -1.074 175.657 176.519 0.352 0.000 1.075 219 W CA -0.662 56.848 57.345 0.275 0.000 1.233 219 W CB 2.256 31.869 29.460 0.256 0.000 1.358 219 W HN 0.462 nan 8.180 nan 0.000 0.574 220 W N 4.377 125.934 121.300 0.427 0.000 2.687 220 W HA 0.556 5.217 4.660 0.001 0.000 0.328 220 W C -1.324 175.440 176.519 0.409 0.000 1.012 220 W CA -1.536 56.019 57.345 0.351 0.000 1.262 220 W CB 0.840 30.456 29.460 0.261 0.000 1.331 220 W HN 0.247 nan 8.180 nan 0.000 0.433 221 V N 4.602 124.509 119.914 -0.012 0.000 2.960 221 V HA 1.081 5.202 4.120 0.001 0.000 0.315 221 V C 0.071 175.644 176.094 -0.869 0.000 1.087 221 V CA 0.019 62.097 62.300 -0.371 0.000 0.982 221 V CB 1.333 33.048 31.823 -0.180 0.000 1.039 221 V HN 1.237 nan 8.190 nan 0.000 0.437 222 G N 1.704 109.783 108.800 -1.203 0.000 2.347 222 G HA2 0.354 4.315 3.960 0.001 0.000 0.224 222 G HA3 0.354 4.315 3.960 0.001 0.000 0.224 222 G C -1.491 172.921 174.900 -0.813 0.000 1.318 222 G CA 0.145 44.697 45.100 -0.913 0.000 1.016 222 G HN 2.390 nan 8.290 nan 0.000 0.469 223 W N -0.940 120.018 121.300 -0.571 0.000 3.275 223 W HA 0.713 5.374 4.660 0.001 0.000 0.306 223 W C -1.641 174.829 176.519 -0.082 0.000 1.259 223 W CA -1.442 55.725 57.345 -0.296 0.000 1.194 223 W CB 0.308 29.367 29.460 -0.668 0.000 1.375 223 W HN 0.549 nan 8.180 nan 0.000 0.564 224 I N 2.472 123.175 120.570 0.221 0.000 2.321 224 I HA 0.283 4.453 4.170 0.001 0.000 0.291 224 I C -0.059 176.128 176.117 0.118 0.000 0.998 224 I CA -1.330 60.039 61.300 0.115 0.000 1.227 224 I CB 1.143 39.214 38.000 0.118 0.000 1.368 224 I HN 0.399 nan 8.210 nan 0.000 0.466 225 E N 5.364 125.609 120.200 0.074 0.000 2.167 225 E HA 0.312 4.663 4.350 0.001 0.000 0.284 225 E C -1.263 175.298 176.600 -0.064 0.000 1.016 225 E CA -0.359 56.095 56.400 0.091 0.000 0.817 225 E CB 0.896 30.718 29.700 0.203 0.000 1.080 225 E HN 0.467 nan 8.360 nan 0.000 0.397 226 W N 2.653 124.012 121.300 0.099 0.000 2.703 226 W HA 0.277 4.937 4.660 0.001 0.000 0.359 226 W C -1.414 175.160 176.519 0.093 0.000 1.168 226 W CA -1.727 55.686 57.345 0.112 0.000 1.177 226 W CB -0.162 29.337 29.460 0.065 0.000 1.434 226 W HN 0.435 nan 8.180 nan 0.000 0.618 227 P HA -0.191 nan 4.420 nan 0.000 0.216 227 P C 1.282 178.691 177.300 0.181 0.000 1.150 227 P CA 2.635 65.868 63.100 0.221 0.000 0.843 227 P CB -0.162 31.658 31.700 0.201 0.000 0.787 228 T N -5.106 109.561 114.554 0.188 0.000 3.081 228 T HA 0.447 4.797 4.350 0.001 0.000 0.255 228 T C 0.928 175.705 174.700 0.129 0.000 1.113 228 T CA 0.370 62.551 62.100 0.134 0.000 1.082 228 T CB -0.129 68.798 68.868 0.097 0.000 0.939 228 T HN 0.311 nan 8.240 nan 0.000 0.506 229 G N 1.385 110.274 108.800 0.148 0.000 2.369 229 G HA2 0.400 4.360 3.960 0.001 0.000 0.293 229 G HA3 0.400 4.360 3.960 0.001 0.000 0.293 229 G C -3.532 171.366 174.900 -0.003 0.000 1.301 229 G CA -0.901 44.244 45.100 0.076 0.000 0.913 229 G HN 0.147 nan 8.290 nan 0.000 0.540 230 P HA 0.564 nan 4.420 nan 0.000 0.296 230 P C -0.497 176.559 177.300 -0.406 0.000 1.301 230 P CA -0.635 62.140 63.100 -0.542 0.000 0.862 230 P CB 2.062 32.809 31.700 -1.589 0.000 1.046 231 V N 4.144 123.949 119.914 -0.182 0.000 2.320 231 V HA 0.244 4.365 4.120 0.001 0.000 0.265 231 V C 0.234 176.294 176.094 -0.056 0.000 1.048 231 V CA -0.265 62.009 62.300 -0.042 0.000 0.865 231 V CB -1.055 30.839 31.823 0.118 0.000 1.043 231 V HN 0.360 nan 8.190 nan 0.000 0.474 232 F N 5.627 125.611 119.950 0.058 0.000 2.410 232 F HA 0.659 5.187 4.527 0.001 0.000 0.334 232 F C 0.162 176.057 175.800 0.158 0.000 1.134 232 F CA -0.159 57.869 58.000 0.046 0.000 1.227 232 F CB 0.794 39.740 39.000 -0.089 0.000 1.194 232 F HN 0.549 nan 8.300 nan 0.000 0.571 233 F N -0.077 119.988 119.950 0.191 0.000 2.654 233 F HA 0.839 5.367 4.527 0.001 0.000 0.308 233 F C -1.350 174.493 175.800 0.072 0.000 1.108 233 F CA -1.667 56.380 58.000 0.078 0.000 0.957 233 F CB 1.554 40.535 39.000 -0.032 0.000 1.309 233 F HN 0.558 nan 8.300 nan 0.000 0.446 234 A N 3.574 126.575 122.820 0.302 0.000 2.626 234 A HA 0.568 4.888 4.320 0.001 0.000 0.293 234 A C -2.215 175.606 177.584 0.394 0.000 1.111 234 A CA -0.365 51.842 52.037 0.283 0.000 0.874 234 A CB 0.584 19.694 19.000 0.184 0.000 1.451 234 A HN 1.217 nan 8.150 nan 0.000 0.396 235 L N 3.970 125.471 121.223 0.464 0.000 2.322 235 L HA 0.742 5.082 4.340 0.001 0.000 0.279 235 L C -0.256 176.818 176.870 0.340 0.000 1.036 235 L CA -0.481 54.595 54.840 0.393 0.000 0.807 235 L CB 1.229 43.492 42.059 0.340 0.000 1.226 235 L HN 0.826 nan 8.230 nan 0.000 0.433 236 N N 4.017 122.772 118.700 0.092 0.000 2.321 236 N HA 0.617 5.358 4.740 0.001 0.000 0.290 236 N C -1.619 173.813 175.510 -0.130 0.000 1.212 236 N CA -0.779 52.107 53.050 -0.273 0.000 0.767 236 N CB 2.801 40.615 38.487 -1.122 0.000 1.494 236 N HN 0.499 nan 8.380 nan 0.000 0.479 237 I N 0.512 120.986 120.570 -0.160 0.000 2.722 237 I HA 0.186 4.357 4.170 0.001 0.000 0.292 237 I C -1.450 174.669 176.117 0.003 0.000 1.267 237 I CA -0.428 60.870 61.300 -0.004 0.000 1.036 237 I CB 2.071 40.110 38.000 0.066 0.000 1.281 237 I HN 0.496 nan 8.210 nan 0.000 0.423 238 D N 3.792 124.215 120.400 0.039 0.000 2.424 238 D HA 0.239 4.880 4.640 0.001 0.000 0.244 238 D C 0.213 176.575 176.300 0.103 0.000 1.134 238 D CA 0.352 54.412 54.000 0.099 0.000 0.881 238 D CB 0.878 41.733 40.800 0.092 0.000 1.191 238 D HN 0.536 nan 8.370 nan 0.000 0.445 239 T N -0.830 113.810 114.554 0.144 0.000 3.332 239 T HA 0.301 4.651 4.350 0.001 0.000 0.385 239 T C -1.846 172.933 174.700 0.133 0.000 1.695 239 T CA -1.550 60.630 62.100 0.134 0.000 1.397 239 T CB 1.350 70.329 68.868 0.185 0.000 1.100 239 T HN 0.074 nan 8.240 nan 0.000 0.669 240 P HA -0.046 nan 4.420 nan 0.000 0.222 240 P C 0.622 177.971 177.300 0.081 0.000 1.147 240 P CA 0.859 64.010 63.100 0.085 0.000 0.790 240 P CB 0.183 31.924 31.700 0.068 0.000 0.780 241 N N -0.802 117.943 118.700 0.074 0.000 2.214 241 N HA 0.111 4.852 4.740 0.001 0.000 0.214 241 N C 0.671 176.218 175.510 0.062 0.000 1.132 241 N CA -0.227 52.860 53.050 0.061 0.000 0.856 241 N CB 0.679 39.196 38.487 0.050 0.000 1.020 241 N HN 0.073 nan 8.380 nan 0.000 0.509 242 R N -0.206 120.360 120.500 0.109 0.000 3.923 242 R HA -0.261 4.080 4.340 0.001 0.000 0.400 242 R C 1.609 177.839 176.300 -0.118 0.000 0.241 242 R CA 2.319 58.517 56.100 0.162 0.000 1.284 242 R CB -1.697 28.740 30.300 0.229 0.000 1.006 242 R HN 0.385 nan 8.270 nan 0.000 0.559 243 T N -1.303 113.124 114.554 -0.212 0.000 2.929 243 T HA -0.127 4.224 4.350 0.001 0.000 0.271 243 T C 1.142 175.729 174.700 -0.187 0.000 1.085 243 T CA 2.244 64.124 62.100 -0.366 0.000 1.125 243 T CB -0.268 68.439 68.868 -0.268 0.000 0.874 243 T HN 0.481 nan 8.240 nan 0.000 0.494 244 D N 1.077 121.431 120.400 -0.077 0.000 2.371 244 D HA 0.028 4.669 4.640 0.001 0.000 0.221 244 D C 1.301 177.670 176.300 0.115 0.000 0.986 244 D CA 0.585 54.582 54.000 -0.005 0.000 0.899 244 D CB -0.002 40.803 40.800 0.008 0.000 0.902 244 D HN 0.416 nan 8.370 nan 0.000 0.530 245 D N -0.823 119.598 120.400 0.034 0.000 2.423 245 D HA 0.042 4.682 4.640 0.001 0.000 0.208 245 D C 1.680 177.935 176.300 -0.074 0.000 1.068 245 D CA -0.088 53.926 54.000 0.023 0.000 0.860 245 D CB 0.289 41.075 40.800 -0.023 0.000 0.992 245 D HN 0.054 nan 8.370 nan 0.000 0.504 246 L N 0.869 122.012 121.223 -0.133 0.000 2.189 246 L HA -0.153 4.187 4.340 0.001 0.000 0.214 246 L C 2.002 178.791 176.870 -0.135 0.000 1.097 246 L CA 1.377 56.075 54.840 -0.236 0.000 0.764 246 L CB -1.059 40.769 42.059 -0.386 0.000 0.900 246 L HN 0.191 nan 8.230 nan 0.000 0.436 247 F N -0.505 119.317 119.950 -0.212 0.000 2.335 247 F HA 0.007 4.534 4.527 0.001 0.000 0.296 247 F C 1.941 177.618 175.800 -0.205 0.000 1.091 247 F CA 0.373 58.247 58.000 -0.210 0.000 1.399 247 F CB -0.718 38.176 39.000 -0.178 0.000 1.067 247 F HN 0.041 nan 8.300 nan 0.000 0.520 248 K N 0.783 120.443 120.400 -1.234 0.000 2.439 248 K HA 0.058 4.378 4.320 0.001 0.000 0.197 248 K C 1.682 177.983 176.600 -0.498 0.000 1.041 248 K CA 0.474 56.162 56.287 -0.999 0.000 0.970 248 K CB -0.353 31.545 32.500 -1.003 0.000 0.773 248 K HN 0.300 nan 8.250 nan 0.000 0.479 249 R N 1.956 122.245 120.500 -0.350 0.000 2.132 249 R HA -0.169 4.171 4.340 0.001 0.000 0.233 249 R C 2.156 178.315 176.300 -0.236 0.000 1.125 249 R CA 2.092 58.084 56.100 -0.181 0.000 0.914 249 R CB -0.501 29.753 30.300 -0.077 0.000 0.845 249 R HN 0.347 nan 8.270 nan 0.000 0.431 250 E N 0.298 120.205 120.200 -0.489 0.000 2.118 250 E HA -0.200 4.150 4.350 0.001 0.000 0.195 250 E C 2.071 178.374 176.600 -0.494 0.000 0.992 250 E CA 1.182 57.084 56.400 -0.830 0.000 0.804 250 E CB -0.126 28.914 29.700 -1.100 0.000 0.741 250 E HN 0.425 nan 8.360 nan 0.000 0.458 251 A N 0.816 123.397 122.820 -0.397 0.000 1.930 251 A HA -0.139 4.182 4.320 0.001 0.000 0.217 251 A C 2.103 179.500 177.584 -0.312 0.000 1.175 251 A CA 1.009 52.863 52.037 -0.306 0.000 0.627 251 A CB -0.344 18.500 19.000 -0.261 0.000 0.815 251 A HN 0.122 nan 8.150 nan 0.000 0.443 252 I N -0.690 119.655 120.570 -0.375 0.000 2.406 252 I HA -0.118 4.052 4.170 0.001 0.000 0.249 252 I C 2.862 178.666 176.117 -0.522 0.000 1.122 252 I CA 0.839 61.863 61.300 -0.460 0.000 1.431 252 I CB -0.147 37.458 38.000 -0.660 0.000 1.087 252 I HN 0.312 nan 8.210 nan 0.000 0.424 253 A N 0.842 123.437 122.820 -0.376 0.000 1.873 253 A HA -0.179 4.141 4.320 0.001 0.000 0.215 253 A C 2.386 179.748 177.584 -0.369 0.000 1.186 253 A CA 1.381 53.228 52.037 -0.316 0.000 0.616 253 A CB -0.531 18.479 19.000 0.017 0.000 0.823 253 A HN 0.254 nan 8.150 nan 0.000 0.442 254 R N -0.536 119.807 120.500 -0.261 0.000 2.091 254 R HA -0.130 4.211 4.340 0.001 0.000 0.238 254 R C 2.445 178.543 176.300 -0.336 0.000 1.136 254 R CA 1.320 57.272 56.100 -0.248 0.000 0.959 254 R CB -0.475 29.702 30.300 -0.205 0.000 0.856 254 R HN 0.519 nan 8.270 nan 0.000 0.437 255 A N 0.894 123.481 122.820 -0.388 0.000 1.969 255 A HA -0.114 4.207 4.320 0.001 0.000 0.218 255 A C 2.110 179.192 177.584 -0.837 0.000 1.169 255 A CA 1.121 52.898 52.037 -0.432 0.000 0.635 255 A CB -0.368 18.485 19.000 -0.244 0.000 0.810 255 A HN 0.187 nan 8.150 nan 0.000 0.445 256 I N -0.549 119.353 120.570 -1.113 0.000 2.233 256 I HA -0.215 3.956 4.170 0.001 0.000 0.243 256 I C 2.297 177.943 176.117 -0.785 0.000 1.093 256 I CA 0.940 61.431 61.300 -1.348 0.000 1.380 256 I CB -0.295 36.875 38.000 -1.383 0.000 1.067 256 I HN 0.268 nan 8.210 nan 0.000 0.413 257 L N 0.260 121.139 121.223 -0.573 0.000 2.079 257 L HA -0.205 4.136 4.340 0.001 0.000 0.210 257 L C 2.735 179.435 176.870 -0.283 0.000 1.081 257 L CA 1.398 56.015 54.840 -0.372 0.000 0.752 257 L CB -0.589 41.272 42.059 -0.331 0.000 0.896 257 L HN 0.173 nan 8.230 nan 0.000 0.433 258 R N -0.186 120.139 120.500 -0.293 0.000 2.096 258 R HA -0.138 4.202 4.340 0.001 0.000 0.235 258 R C 2.553 178.751 176.300 -0.169 0.000 1.127 258 R CA 1.644 57.620 56.100 -0.207 0.000 0.968 258 R CB -0.501 29.695 30.300 -0.174 0.000 0.861 258 R HN 0.494 nan 8.270 nan 0.000 0.440 259 S N 1.245 116.824 115.700 -0.203 0.000 2.447 259 S HA -0.082 4.388 4.470 0.001 0.000 0.233 259 S C 1.796 176.385 174.600 -0.020 0.000 1.006 259 S CA 0.913 59.073 58.200 -0.067 0.000 0.957 259 S CB -0.371 62.822 63.200 -0.011 0.000 0.773 259 S HN 0.512 nan 8.310 nan 0.000 0.507 260 I N -1.734 118.794 120.570 -0.069 0.000 3.914 260 I HA 0.358 4.528 4.170 0.001 0.000 0.333 260 I C -0.961 175.087 176.117 -0.116 0.000 1.449 260 I CA -0.377 60.907 61.300 -0.026 0.000 1.135 260 I CB -0.334 37.697 38.000 0.052 0.000 1.073 260 I HN -0.130 nan 8.210 nan 0.000 0.401 261 D N 1.894 122.197 120.400 -0.162 0.000 2.705 261 D HA -0.223 4.417 4.640 0.001 0.000 0.240 261 D C 0.851 176.910 176.300 -0.402 0.000 1.137 261 D CA 0.944 54.788 54.000 -0.259 0.000 0.677 261 D CB -0.891 39.749 40.800 -0.268 0.000 1.049 261 D HN 0.710 nan 8.370 nan 0.000 0.427 262 A N -0.187 122.492 122.820 -0.235 0.000 2.469 262 A HA 0.454 4.775 4.320 0.001 0.000 0.245 262 A C 0.582 178.310 177.584 0.240 0.000 1.221 262 A CA 0.019 52.021 52.037 -0.058 0.000 0.946 262 A CB 0.953 19.951 19.000 -0.003 0.000 1.049 262 A HN 0.280 nan 8.150 nan 0.000 0.529 263 L N 0.830 122.057 121.223 0.007 0.000 2.445 263 L HA 0.431 4.771 4.340 0.001 0.000 0.262 263 L C -2.785 173.985 176.870 -0.166 0.000 0.974 263 L CA -2.207 52.544 54.840 -0.149 0.000 0.822 263 L CB 3.126 45.044 42.059 -0.235 0.000 1.339 263 L HN -0.016 nan 8.230 nan 0.000 0.409 264 P HA 0.336 nan 4.420 nan 0.000 0.276 264 P C -2.632 174.605 177.300 -0.105 0.000 1.252 264 P CA -1.197 61.824 63.100 -0.131 0.000 0.802 264 P CB -0.205 31.445 31.700 -0.082 0.000 1.035 265 P HA 0.208 nan 4.420 nan 0.000 0.307 265 P C -1.414 175.875 177.300 -0.018 0.000 1.306 265 P CA -0.115 62.960 63.100 -0.042 0.000 0.742 265 P CB 0.417 32.100 31.700 -0.028 0.000 1.349 266 N N 0.000 118.692 118.700 -0.013 0.000 1.763 266 N HA 0.000 4.740 4.740 0.001 0.000 0.220 266 N CA 0.000 53.050 53.050 0.000 0.000 0.885 266 N CB 0.000 38.495 38.487 0.014 0.000 1.341 266 N HN 0.000 nan 8.380 nan 0.000 0.667