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 2ps3_1_B DATA FIRST_RESID 27 DATA SEQUENCE AVVASLKPVG FIASAIADGV TETEVLLPDG ASEHDYSLRP SDVKRLQNAD DATA SEQUENCE LVVWVGPEME AFMQKPVSKL PGAKQVTIAQ LEDVKPLLMK SXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGDFNMHLWL SPEIARATAV AIHGKLVELM PQSRAKLDAN DATA SEQUENCE LKDFEAQLAS TETQVGNELA PLKGKGYFVF HDAYGYFEKQ FGLTPLGHFT DATA SEQUENCE VNPEIQPGAQ RLHEIRTQLV EQKATcVFAE PQFRPAVVES VARGTSVRMG DATA SEQUENCE TLDPLGTNIK LGKTSYSEFL SQLANQYASc LKGD 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.569 177.584 -0.026 0.000 1.274 27 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 27 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 28 V N 1.417 121.315 119.914 -0.026 0.000 2.432 28 V HA 0.451 4.571 4.120 0.001 0.000 0.275 28 V C -0.004 176.067 176.094 -0.038 0.000 1.043 28 V CA -0.402 61.879 62.300 -0.032 0.000 0.925 28 V CB 1.292 33.096 31.823 -0.032 0.000 0.985 28 V HN 0.693 nan 8.190 nan 0.000 0.466 29 V N 5.010 124.897 119.914 -0.045 0.000 2.370 29 V HA 0.729 4.849 4.120 0.001 0.000 0.279 29 V C 0.489 176.548 176.094 -0.058 0.000 1.029 29 V CA -0.325 61.943 62.300 -0.054 0.000 0.870 29 V CB 1.319 33.107 31.823 -0.059 0.000 0.984 29 V HN 0.992 nan 8.190 nan 0.000 0.451 30 A N 3.615 126.393 122.820 -0.070 0.000 2.311 30 A HA 0.715 5.036 4.320 0.001 0.000 0.334 30 A C 1.064 178.594 177.584 -0.089 0.000 1.139 30 A CA 0.156 52.145 52.037 -0.080 0.000 0.830 30 A CB 1.520 20.447 19.000 -0.121 0.000 1.234 30 A HN 0.939 nan 8.150 nan 0.000 0.483 31 S N 0.915 116.573 115.700 -0.070 0.000 2.387 31 S HA 0.219 4.689 4.470 0.001 0.000 0.221 31 S C 0.434 174.960 174.600 -0.122 0.000 1.041 31 S CA 0.489 58.669 58.200 -0.034 0.000 0.959 31 S CB -0.637 62.584 63.200 0.035 0.000 0.843 31 S HN 0.529 nan 8.310 nan 0.000 0.488 32 L N 0.745 121.811 121.223 -0.261 0.000 2.319 32 L HA 0.556 4.897 4.340 0.001 0.000 0.267 32 L C 1.233 177.773 176.870 -0.549 0.000 1.011 32 L CA -0.877 53.701 54.840 -0.438 0.000 0.818 32 L CB 1.411 43.057 42.059 -0.688 0.000 1.316 32 L HN -0.067 nan 8.230 nan 0.000 0.432 33 K N 1.601 121.624 120.400 -0.628 0.000 2.009 33 K HA -0.103 4.217 4.320 0.001 0.000 0.210 33 K C -0.853 174.892 176.600 -1.426 0.000 1.049 33 K CA 1.773 57.559 56.287 -0.835 0.000 0.929 33 K CB -0.574 31.518 32.500 -0.680 0.000 0.714 33 K HN 0.508 nan 8.250 nan 0.000 0.440 34 P HA -0.127 nan 4.420 nan 0.000 0.218 34 P C 1.351 178.404 177.300 -0.411 0.000 1.149 34 P CA 1.080 63.546 63.100 -1.057 0.000 0.817 34 P CB 0.012 31.229 31.700 -0.806 0.000 0.785 35 V N 0.510 120.168 119.914 -0.426 0.000 2.427 35 V HA -0.136 3.985 4.120 0.001 0.000 0.248 35 V C 2.813 178.797 176.094 -0.183 0.000 1.051 35 V CA 2.372 64.556 62.300 -0.194 0.000 1.048 35 V CB -1.855 29.869 31.823 -0.165 0.000 0.666 35 V HN 0.174 nan 8.190 nan 0.000 0.456 36 G N -0.512 108.104 108.800 -0.307 0.000 2.422 36 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 36 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 36 G C 1.356 176.235 174.900 -0.035 0.000 1.140 36 G CA 0.635 45.613 45.100 -0.203 0.000 0.775 36 G HN 0.434 nan 8.290 nan 0.000 0.545 37 F N 1.510 121.453 119.950 -0.013 0.000 2.102 37 F HA -0.008 4.519 4.527 0.000 0.000 0.298 37 F C 2.722 178.563 175.800 0.067 0.000 1.105 37 F CA -0.177 57.876 58.000 0.088 0.000 1.239 37 F CB -0.890 38.246 39.000 0.226 0.000 0.991 37 F HN 0.038 nan 8.300 nan 0.000 0.474 38 I N 0.608 121.272 120.570 0.157 0.000 2.091 38 I HA -0.326 3.844 4.170 0.001 0.000 0.239 38 I C 2.692 178.668 176.117 -0.236 0.000 1.061 38 I CA 1.709 62.903 61.300 -0.176 0.000 1.317 38 I CB -2.003 35.852 38.000 -0.241 0.000 1.031 38 I HN 0.107 nan 8.210 nan 0.000 0.401 39 A N 1.402 124.148 122.820 -0.124 0.000 1.892 39 A HA -0.266 4.054 4.320 0.001 0.000 0.218 39 A C 2.580 180.127 177.584 -0.062 0.000 1.188 39 A CA 3.003 54.980 52.037 -0.100 0.000 0.631 39 A CB -1.056 17.905 19.000 -0.065 0.000 0.822 39 A HN 0.605 nan 8.150 nan 0.000 0.447 40 S N -0.016 115.686 115.700 0.003 0.000 2.419 40 S HA 0.055 4.526 4.470 0.001 0.000 0.233 40 S C 1.999 176.619 174.600 0.034 0.000 1.016 40 S CA 1.384 59.608 58.200 0.040 0.000 0.974 40 S CB -0.550 62.714 63.200 0.106 0.000 0.786 40 S HN 0.952 nan 8.310 nan 0.000 0.492 41 A N 1.126 123.952 122.820 0.009 0.000 1.930 41 A HA 0.164 4.484 4.320 0.001 0.000 0.217 41 A C 2.046 179.608 177.584 -0.036 0.000 1.175 41 A CA 1.373 53.421 52.037 0.018 0.000 0.627 41 A CB -0.559 18.453 19.000 0.020 0.000 0.815 41 A HN 0.548 nan 8.150 nan 0.000 0.443 42 I N -0.794 119.705 120.570 -0.117 0.000 2.703 42 I HA 0.052 4.222 4.170 0.001 0.000 0.259 42 I C 2.526 178.636 176.117 -0.013 0.000 1.151 42 I CA 1.068 62.327 61.300 -0.068 0.000 1.470 42 I CB -0.207 37.727 38.000 -0.110 0.000 1.112 42 I HN 0.256 nan 8.210 nan 0.000 0.437 43 A N -0.929 121.880 122.820 -0.019 0.000 2.132 43 A HA -0.020 4.300 4.320 0.001 0.000 0.213 43 A C 1.070 178.658 177.584 0.008 0.000 1.154 43 A CA -0.049 51.984 52.037 -0.006 0.000 0.753 43 A CB -0.453 18.538 19.000 -0.014 0.000 0.826 43 A HN 0.326 nan 8.150 nan 0.000 0.469 44 D N 0.228 120.638 120.400 0.018 0.000 2.658 44 D HA 0.164 4.805 4.640 0.001 0.000 0.230 44 D C 1.389 177.705 176.300 0.026 0.000 1.118 44 D CA 1.954 55.970 54.000 0.028 0.000 0.848 44 D CB 0.180 41.005 40.800 0.043 0.000 1.160 44 D HN 0.616 nan 8.370 nan 0.000 0.497 45 G N 2.004 110.817 108.800 0.022 0.000 2.234 45 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 45 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 45 G C 0.953 175.861 174.900 0.014 0.000 0.987 45 G CA 0.452 45.564 45.100 0.019 0.000 0.625 45 G HN 0.511 nan 8.290 nan 0.000 0.532 46 V N -0.417 119.504 119.914 0.011 0.000 2.785 46 V HA 0.464 4.584 4.120 0.001 0.000 0.226 46 V C 1.532 177.626 176.094 -0.000 0.000 1.127 46 V CA 2.061 64.364 62.300 0.005 0.000 1.193 46 V CB 0.437 32.261 31.823 0.002 0.000 0.926 46 V HN 0.542 nan 8.190 nan 0.000 0.507 47 T N -1.020 113.532 114.554 -0.003 0.000 2.905 47 T HA 0.497 4.847 4.350 0.001 0.000 0.283 47 T C -1.045 173.653 174.700 -0.002 0.000 1.031 47 T CA -0.583 61.514 62.100 -0.005 0.000 1.002 47 T CB 1.617 70.478 68.868 -0.012 0.000 1.200 47 T HN 0.352 nan 8.240 nan 0.000 0.560 48 E N 0.801 120.999 120.200 -0.004 0.000 2.283 48 E HA 0.527 4.877 4.350 0.001 0.000 0.267 48 E C -0.746 175.850 176.600 -0.007 0.000 1.045 48 E CA -0.465 55.934 56.400 -0.002 0.000 0.884 48 E CB 1.056 30.755 29.700 -0.002 0.000 1.106 48 E HN 0.471 nan 8.360 nan 0.000 0.408 49 T N 1.645 116.197 114.554 -0.003 0.000 2.786 49 T HA 0.423 4.773 4.350 0.001 0.000 0.283 49 T C -0.526 174.164 174.700 -0.017 0.000 0.992 49 T CA -0.845 61.248 62.100 -0.012 0.000 0.954 49 T CB 0.730 69.596 68.868 -0.004 0.000 0.934 49 T HN 0.300 nan 8.240 nan 0.000 0.440 50 E N 1.411 121.592 120.200 -0.031 0.000 2.221 50 E HA 0.698 5.048 4.350 0.001 0.000 0.268 50 E C -0.869 175.691 176.600 -0.067 0.000 0.933 50 E CA -0.964 55.412 56.400 -0.041 0.000 0.809 50 E CB 1.928 31.608 29.700 -0.034 0.000 1.190 50 E HN 0.268 nan 8.360 nan 0.000 0.406 51 V N 2.618 122.480 119.914 -0.086 0.000 2.769 51 V HA 0.147 4.268 4.120 0.001 0.000 0.312 51 V C 0.142 176.154 176.094 -0.137 0.000 1.061 51 V CA -0.598 61.623 62.300 -0.132 0.000 0.931 51 V CB 1.691 33.406 31.823 -0.180 0.000 1.010 51 V HN 0.614 nan 8.190 nan 0.000 0.433 52 L N 2.707 123.834 121.223 -0.159 0.000 2.202 52 L HA 0.286 4.626 4.340 0.001 0.000 0.205 52 L C 0.729 177.292 176.870 -0.512 0.000 1.083 52 L CA 1.195 55.913 54.840 -0.204 0.000 0.790 52 L CB -0.116 41.906 42.059 -0.061 0.000 0.942 52 L HN 0.479 nan 8.230 nan 0.000 0.452 53 L N 1.380 122.303 121.223 -0.500 0.000 2.313 53 L HA 0.305 4.645 4.340 0.001 0.000 0.282 53 L C -2.125 174.509 176.870 -0.394 0.000 1.092 53 L CA -1.375 53.080 54.840 -0.643 0.000 0.831 53 L CB 0.498 42.295 42.059 -0.436 0.000 1.159 53 L HN -0.045 nan 8.230 nan 0.000 0.442 54 P HA 0.168 nan 4.420 nan 0.000 0.282 54 P C -1.257 175.979 177.300 -0.106 0.000 1.249 54 P CA -0.635 62.371 63.100 -0.155 0.000 0.806 54 P CB 0.530 32.192 31.700 -0.063 0.000 0.984 55 D N 1.512 121.870 120.400 -0.069 0.000 2.531 55 D HA 0.165 4.805 4.640 0.001 0.000 0.239 55 D C 1.587 177.879 176.300 -0.012 0.000 1.144 55 D CA 1.951 55.931 54.000 -0.034 0.000 0.869 55 D CB 0.161 40.956 40.800 -0.009 0.000 1.160 55 D HN 0.731 nan 8.370 nan 0.000 0.484 56 G N 1.542 110.342 108.800 -0.000 0.000 2.279 56 G HA2 -0.213 3.747 3.960 0.001 0.000 0.223 56 G HA3 -0.213 3.747 3.960 0.001 0.000 0.223 56 G C 0.474 175.387 174.900 0.022 0.000 1.015 56 G CA 0.163 45.274 45.100 0.018 0.000 0.621 56 G HN 0.881 nan 8.290 nan 0.000 0.506 57 A N 0.770 123.591 122.820 0.001 0.000 2.450 57 A HA 0.717 5.038 4.320 0.001 0.000 0.255 57 A C 0.917 178.510 177.584 0.015 0.000 1.096 57 A CA 1.255 53.298 52.037 0.011 0.000 0.778 57 A CB 0.605 19.601 19.000 -0.007 0.000 1.031 57 A HN 1.841 nan 8.150 nan 0.000 0.494 58 S N 0.888 116.620 115.700 0.055 0.000 2.576 58 S HA 0.021 4.492 4.470 0.001 0.000 0.272 58 S C 1.435 176.053 174.600 0.031 0.000 1.352 58 S CA 0.483 58.731 58.200 0.079 0.000 1.021 58 S CB 0.277 63.549 63.200 0.120 0.000 0.887 58 S HN 0.817 nan 8.310 nan 0.000 0.542 59 E N 1.749 121.960 120.200 0.018 0.000 2.130 59 E HA -0.243 4.107 4.350 0.001 0.000 0.196 59 E C 0.630 177.126 176.600 -0.173 0.000 0.998 59 E CA 1.659 57.995 56.400 -0.108 0.000 0.806 59 E CB -0.504 29.134 29.700 -0.104 0.000 0.738 59 E HN 0.826 nan 8.360 nan 0.000 0.459 60 H N -0.099 119.063 119.070 0.153 0.000 2.594 60 H HA 0.187 4.743 4.556 0.001 0.000 0.279 60 H C -0.301 175.076 175.328 0.081 0.000 1.042 60 H CA 0.104 56.241 56.048 0.149 0.000 1.177 60 H CB 0.234 30.084 29.762 0.147 0.000 1.524 60 H HN 0.150 nan 8.280 nan 0.000 0.537 61 D N 0.886 121.362 120.400 0.128 0.000 2.563 61 D HA 0.117 4.758 4.640 0.001 0.000 0.222 61 D C -1.066 175.287 176.300 0.089 0.000 1.145 61 D CA -0.082 53.970 54.000 0.088 0.000 1.001 61 D CB -0.457 40.389 40.800 0.076 0.000 1.049 61 D HN 0.123 nan 8.370 nan 0.000 0.515 62 Y N 0.234 120.428 120.300 -0.176 0.000 2.565 62 Y HA 0.381 4.931 4.550 0.000 0.000 0.330 62 Y C -1.353 174.365 175.900 -0.304 0.000 1.150 62 Y CA -0.915 56.996 58.100 -0.314 0.000 1.055 62 Y CB 1.357 39.466 38.460 -0.585 0.000 1.337 62 Y HN 0.011 nan 8.280 nan 0.000 0.457 63 S N 4.181 119.373 115.700 -0.846 0.000 2.532 63 S HA 0.601 5.071 4.470 0.001 0.000 0.301 63 S C -1.533 172.623 174.600 -0.741 0.000 1.083 63 S CA -0.814 57.043 58.200 -0.573 0.000 1.025 63 S CB 1.178 64.171 63.200 -0.345 0.000 1.056 63 S HN 0.466 nan 8.310 nan 0.000 0.494 64 L N 3.228 124.302 121.223 -0.247 0.000 2.530 64 L HA 0.276 4.616 4.340 0.001 0.000 0.273 64 L C 0.898 177.695 176.870 -0.121 0.000 1.141 64 L CA 0.254 55.060 54.840 -0.056 0.000 0.905 64 L CB -1.178 40.931 42.059 0.083 0.000 1.202 64 L HN 0.620 nan 8.230 nan 0.000 0.473 65 R N 3.692 124.127 120.500 -0.108 0.000 2.500 65 R HA 0.519 4.860 4.340 0.001 0.000 0.277 65 R C -1.945 174.344 176.300 -0.018 0.000 1.026 65 R CA -1.478 54.576 56.100 -0.078 0.000 1.058 65 R CB 0.262 30.518 30.300 -0.073 0.000 1.078 65 R HN 0.225 nan 8.270 nan 0.000 0.509 66 P HA -0.311 nan 4.420 nan 0.000 0.214 66 P C 1.274 178.573 177.300 -0.001 0.000 1.172 66 P CA 2.376 65.470 63.100 -0.011 0.000 0.925 66 P CB -0.040 31.651 31.700 -0.015 0.000 0.793 67 S N -1.557 114.145 115.700 0.002 0.000 2.442 67 S HA -0.175 4.296 4.470 0.001 0.000 0.236 67 S C 1.666 176.275 174.600 0.015 0.000 1.007 67 S CA 1.442 59.645 58.200 0.006 0.000 0.965 67 S CB -1.253 61.951 63.200 0.007 0.000 0.773 67 S HN 0.047 nan 8.310 nan 0.000 0.504 68 D N 1.696 122.116 120.400 0.033 0.000 2.149 68 D HA -0.056 4.584 4.640 0.001 0.000 0.198 68 D C 2.032 178.347 176.300 0.024 0.000 0.990 68 D CA 1.077 55.108 54.000 0.051 0.000 0.839 68 D CB -0.597 40.273 40.800 0.116 0.000 0.948 68 D HN 0.349 nan 8.370 nan 0.000 0.460 69 V N 0.477 120.399 119.914 0.013 0.000 2.392 69 V HA -0.249 3.872 4.120 0.001 0.000 0.249 69 V C 2.344 178.428 176.094 -0.017 0.000 1.059 69 V CA 1.650 63.946 62.300 -0.007 0.000 1.051 69 V CB -0.309 31.509 31.823 -0.008 0.000 0.658 69 V HN 0.138 nan 8.190 nan 0.000 0.455 70 K N -0.237 120.156 120.400 -0.011 0.000 2.137 70 K HA -0.063 4.257 4.320 0.001 0.000 0.202 70 K C 2.358 178.948 176.600 -0.017 0.000 1.052 70 K CA 0.683 56.961 56.287 -0.015 0.000 0.961 70 K CB -0.081 32.413 32.500 -0.010 0.000 0.741 70 K HN 0.252 nan 8.250 nan 0.000 0.452 71 R N 0.155 120.647 120.500 -0.013 0.000 2.091 71 R HA -0.100 4.240 4.340 0.001 0.000 0.238 71 R C 1.491 177.773 176.300 -0.030 0.000 1.136 71 R CA 1.251 57.341 56.100 -0.017 0.000 0.959 71 R CB -0.174 30.121 30.300 -0.008 0.000 0.856 71 R HN 0.107 nan 8.270 nan 0.000 0.437 72 L N 0.903 122.103 121.223 -0.038 0.000 2.633 72 L HA -0.057 4.283 4.340 0.001 0.000 0.235 72 L C 1.678 178.512 176.870 -0.061 0.000 1.163 72 L CA 1.404 56.206 54.840 -0.064 0.000 0.859 72 L CB -0.138 41.870 42.059 -0.085 0.000 0.973 72 L HN 0.264 nan 8.230 nan 0.000 0.451 73 Q N -1.710 118.064 119.800 -0.043 0.000 2.462 73 Q HA 0.080 4.421 4.340 0.001 0.000 0.224 73 Q C 1.217 177.198 176.000 -0.032 0.000 0.911 73 Q CA 0.414 56.194 55.803 -0.038 0.000 0.925 73 Q CB 0.258 28.978 28.738 -0.030 0.000 1.063 73 Q HN 0.420 nan 8.270 nan 0.000 0.572 74 N N 0.645 119.329 118.700 -0.027 0.000 2.434 74 N HA 0.138 4.878 4.740 0.001 0.000 0.196 74 N C -0.610 174.885 175.510 -0.026 0.000 1.183 74 N CA -0.071 52.965 53.050 -0.023 0.000 0.849 74 N CB 0.557 39.032 38.487 -0.019 0.000 0.992 74 N HN 0.119 nan 8.380 nan 0.000 0.460 75 A N 0.320 123.121 122.820 -0.032 0.000 2.409 75 A HA 0.107 4.427 4.320 0.001 0.000 0.262 75 A C 0.687 178.252 177.584 -0.032 0.000 1.113 75 A CA -0.432 51.584 52.037 -0.035 0.000 0.790 75 A CB 0.452 19.425 19.000 -0.046 0.000 1.046 75 A HN 0.145 nan 8.150 nan 0.000 0.496 76 D N 0.315 120.698 120.400 -0.029 0.000 2.117 76 D HA -0.014 4.626 4.640 0.001 0.000 0.198 76 D C 0.174 176.456 176.300 -0.029 0.000 0.982 76 D CA 1.627 55.610 54.000 -0.027 0.000 0.828 76 D CB 0.023 40.807 40.800 -0.026 0.000 0.967 76 D HN 0.389 nan 8.370 nan 0.000 0.464 77 L N -0.159 121.045 121.223 -0.032 0.000 2.505 77 L HA 0.321 4.661 4.340 0.001 0.000 0.259 77 L C -1.650 175.199 176.870 -0.035 0.000 0.952 77 L CA -0.648 54.174 54.840 -0.029 0.000 0.840 77 L CB 2.516 44.561 42.059 -0.025 0.000 1.358 77 L HN -0.335 nan 8.230 nan 0.000 0.409 78 V N 4.458 124.351 119.914 -0.036 0.000 2.495 78 V HA 0.746 4.866 4.120 0.001 0.000 0.298 78 V C -0.781 175.317 176.094 0.007 0.000 1.031 78 V CA -0.658 61.609 62.300 -0.055 0.000 0.871 78 V CB 1.900 33.645 31.823 -0.129 0.000 0.988 78 V HN 0.523 nan 8.190 nan 0.000 0.432 79 V N 4.418 124.352 119.914 0.032 0.000 2.588 79 V HA 0.727 4.848 4.120 0.001 0.000 0.304 79 V C -0.943 175.288 176.094 0.229 0.000 1.042 79 V CA -0.434 61.945 62.300 0.132 0.000 0.877 79 V CB 1.902 33.752 31.823 0.045 0.000 0.996 79 V HN 1.007 nan 8.190 nan 0.000 0.425 80 W N 3.256 124.511 121.300 -0.076 0.000 3.146 80 W HA 0.677 5.338 4.660 0.001 0.000 0.319 80 W C -0.199 176.294 176.519 -0.043 0.000 1.258 80 W CA -1.070 56.224 57.345 -0.085 0.000 1.189 80 W CB 0.386 29.775 29.460 -0.118 0.000 1.412 80 W HN 0.283 nan 8.180 nan 0.000 0.567 81 V N 2.415 122.267 119.914 -0.102 0.000 2.216 81 V HA 0.299 4.419 4.120 0.001 0.000 0.243 81 V C 1.215 176.934 176.094 -0.626 0.000 1.044 81 V CA 3.112 65.280 62.300 -0.220 0.000 0.995 81 V CB -1.187 30.631 31.823 -0.009 0.000 0.633 81 V HN 1.152 nan 8.190 nan 0.000 0.446 82 G N -2.397 105.884 108.800 -0.865 0.000 2.317 82 G HA2 0.228 4.188 3.960 0.001 0.000 0.293 82 G HA3 0.228 4.188 3.960 0.001 0.000 0.293 82 G C -2.851 171.448 174.900 -1.002 0.000 1.287 82 G CA 0.008 44.204 45.100 -1.507 0.000 0.850 82 G HN 0.038 nan 8.290 nan 0.000 0.515 83 P HA 0.010 nan 4.420 nan 0.000 0.224 83 P C 0.873 178.162 177.300 -0.019 0.000 1.142 83 P CA 1.406 64.469 63.100 -0.062 0.000 0.778 83 P CB 0.157 31.864 31.700 0.012 0.000 0.764 84 E N -3.302 116.846 120.200 -0.087 0.000 2.526 84 E HA 0.146 4.496 4.350 0.001 0.000 0.208 84 E C 1.421 178.039 176.600 0.031 0.000 0.997 84 E CA -0.042 56.351 56.400 -0.011 0.000 0.961 84 E CB 0.050 29.742 29.700 -0.013 0.000 1.030 84 E HN 0.116 nan 8.360 nan 0.000 0.483 85 M N 0.382 119.994 119.600 0.020 0.000 3.058 85 M HA 0.191 4.671 4.480 0.001 0.000 0.242 85 M C -0.464 175.970 176.300 0.223 0.000 1.512 85 M CA 1.195 56.569 55.300 0.122 0.000 1.274 85 M CB 0.800 33.441 32.600 0.069 0.000 1.179 85 M HN -0.269 nan 8.290 nan 0.000 0.573 86 E N 1.170 121.441 120.200 0.118 0.000 2.127 86 E HA 0.485 4.835 4.350 0.001 0.000 0.262 86 E C 0.949 177.509 176.600 -0.067 0.000 1.144 86 E CA 0.304 56.681 56.400 -0.038 0.000 1.144 86 E CB 0.015 29.541 29.700 -0.290 0.000 1.297 86 E HN 0.460 nan 8.360 nan 0.000 0.469 87 A N 2.139 125.036 122.820 0.129 0.000 1.903 87 A HA -0.261 4.059 4.320 0.001 0.000 0.219 87 A C 1.735 179.382 177.584 0.106 0.000 1.191 87 A CA 1.721 53.841 52.037 0.138 0.000 0.638 87 A CB -0.979 18.116 19.000 0.159 0.000 0.823 87 A HN 0.729 nan 8.150 nan 0.000 0.451 88 F N -2.247 117.800 119.950 0.162 0.000 2.605 88 F HA 0.113 4.640 4.527 0.001 0.000 0.296 88 F C 1.481 177.324 175.800 0.072 0.000 1.146 88 F CA 1.142 59.211 58.000 0.116 0.000 1.478 88 F CB -0.458 38.633 39.000 0.150 0.000 1.107 88 F HN 0.137 nan 8.300 nan 0.000 0.600 89 M N -0.677 118.731 119.600 -0.320 0.000 2.279 89 M HA 0.055 4.535 4.480 0.001 0.000 0.299 89 M C 2.034 178.136 176.300 -0.331 0.000 0.970 89 M CA 0.088 55.160 55.300 -0.380 0.000 1.065 89 M CB 0.169 32.344 32.600 -0.709 0.000 1.669 89 M HN 0.265 nan 8.290 nan 0.000 0.582 90 Q N 1.716 121.458 119.800 -0.098 0.000 2.096 90 Q HA -0.253 4.088 4.340 0.001 0.000 0.208 90 Q C 1.481 177.461 176.000 -0.034 0.000 0.993 90 Q CA 2.156 57.983 55.803 0.040 0.000 0.862 90 Q CB 0.180 28.998 28.738 0.133 0.000 0.915 90 Q HN 0.439 nan 8.270 nan 0.000 0.416 91 K N 0.062 120.442 120.400 -0.034 0.000 1.965 91 K HA -0.121 4.199 4.320 0.001 0.000 0.214 91 K C -0.654 175.903 176.600 -0.071 0.000 1.046 91 K CA 1.659 57.927 56.287 -0.031 0.000 0.944 91 K CB -1.044 31.451 32.500 -0.008 0.000 0.726 91 K HN 0.336 nan 8.250 nan 0.000 0.441 92 P HA -0.120 nan 4.420 nan 0.000 0.218 92 P C 1.523 178.720 177.300 -0.171 0.000 1.149 92 P CA 1.225 64.259 63.100 -0.110 0.000 0.817 92 P CB 0.027 31.667 31.700 -0.100 0.000 0.785 93 V N 1.361 121.099 119.914 -0.294 0.000 2.379 93 V HA -0.177 3.943 4.120 0.001 0.000 0.245 93 V C 2.840 178.815 176.094 -0.198 0.000 1.044 93 V CA 2.355 64.416 62.300 -0.399 0.000 1.036 93 V CB -1.661 29.592 31.823 -0.949 0.000 0.664 93 V HN 0.274 nan 8.190 nan 0.000 0.453 94 S N -0.322 115.310 115.700 -0.113 0.000 2.493 94 S HA -0.173 4.297 4.470 0.001 0.000 0.243 94 S C 1.522 176.111 174.600 -0.019 0.000 0.991 94 S CA 1.012 59.206 58.200 -0.009 0.000 0.957 94 S CB -0.327 62.890 63.200 0.029 0.000 0.756 94 S HN 0.445 nan 8.310 nan 0.000 0.521 95 K N 0.883 121.255 120.400 -0.047 0.000 2.446 95 K HA 0.432 4.752 4.320 0.001 0.000 0.203 95 K C -0.063 176.515 176.600 -0.038 0.000 1.027 95 K CA -0.059 56.207 56.287 -0.034 0.000 1.166 95 K CB -0.110 32.369 32.500 -0.035 0.000 0.869 95 K HN 0.470 nan 8.250 nan 0.000 0.504 96 L N 1.500 122.697 121.223 -0.044 0.000 2.334 96 L HA 0.390 4.730 4.340 0.001 0.000 0.272 96 L C -2.095 174.764 176.870 -0.018 0.000 1.020 96 L CA -2.171 52.644 54.840 -0.041 0.000 0.812 96 L CB 1.320 43.338 42.059 -0.069 0.000 1.264 96 L HN -0.131 nan 8.230 nan 0.000 0.439 97 P HA 0.058 nan 4.420 nan 0.000 0.268 97 P C 0.656 177.959 177.300 0.005 0.000 1.205 97 P CA -0.121 62.976 63.100 -0.004 0.000 0.771 97 P CB 0.723 32.419 31.700 -0.008 0.000 0.858 98 G N 1.894 110.703 108.800 0.015 0.000 2.448 98 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 98 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 98 G C 1.405 176.318 174.900 0.021 0.000 1.127 98 G CA 0.760 45.876 45.100 0.028 0.000 0.766 98 G HN 0.580 nan 8.290 nan 0.000 0.552 99 A N 0.550 123.375 122.820 0.009 0.000 1.969 99 A HA 0.073 4.393 4.320 0.001 0.000 0.218 99 A C 2.139 179.722 177.584 -0.002 0.000 1.169 99 A CA 1.378 53.416 52.037 0.002 0.000 0.635 99 A CB -0.079 18.918 19.000 -0.004 0.000 0.810 99 A HN 0.198 nan 8.150 nan 0.000 0.445 100 K N 0.102 120.499 120.400 -0.004 0.000 2.458 100 K HA 0.081 4.401 4.320 0.001 0.000 0.194 100 K C 0.426 177.020 176.600 -0.009 0.000 1.024 100 K CA 0.307 56.586 56.287 -0.013 0.000 1.108 100 K CB -0.129 32.358 32.500 -0.023 0.000 0.846 100 K HN 0.927 nan 8.250 nan 0.000 0.518 101 Q N -1.880 117.928 119.800 0.014 0.000 2.553 101 Q HA 0.608 4.948 4.340 0.001 0.000 0.293 101 Q C -1.169 174.879 176.000 0.081 0.000 1.038 101 Q CA -1.057 54.772 55.803 0.044 0.000 0.777 101 Q CB 2.015 30.785 28.738 0.052 0.000 1.487 101 Q HN -0.197 nan 8.270 nan 0.000 0.426 102 V N 1.260 121.256 119.914 0.137 0.000 2.488 102 V HA 0.396 4.516 4.120 0.001 0.000 0.293 102 V C -1.038 175.156 176.094 0.166 0.000 1.027 102 V CA -0.553 61.813 62.300 0.110 0.000 0.862 102 V CB 1.923 33.782 31.823 0.060 0.000 1.008 102 V HN 0.924 nan 8.190 nan 0.000 0.428 103 T N 5.995 120.594 114.554 0.076 0.000 3.029 103 T HA 0.421 4.771 4.350 0.001 0.000 0.346 103 T C 1.506 176.100 174.700 -0.177 0.000 1.211 103 T CA -0.201 61.823 62.100 -0.126 0.000 1.009 103 T CB 0.584 69.377 68.868 -0.125 0.000 1.084 103 T HN 0.421 nan 8.240 nan 0.000 0.536 104 I N 1.882 122.345 120.570 -0.179 0.000 2.145 104 I HA -0.283 3.887 4.170 0.001 0.000 0.244 104 I C 2.717 178.751 176.117 -0.138 0.000 1.075 104 I CA 1.556 62.784 61.300 -0.120 0.000 1.332 104 I CB -0.349 37.599 38.000 -0.086 0.000 1.033 104 I HN 0.633 nan 8.210 nan 0.000 0.410 105 A N -0.488 122.218 122.820 -0.189 0.000 2.225 105 A HA -0.166 4.154 4.320 0.001 0.000 0.215 105 A C 1.879 179.391 177.584 -0.120 0.000 1.164 105 A CA 1.277 53.221 52.037 -0.155 0.000 0.710 105 A CB -0.433 18.470 19.000 -0.163 0.000 0.780 105 A HN 0.607 nan 8.150 nan 0.000 0.473 106 Q N -0.801 118.932 119.800 -0.113 0.000 2.135 106 Q HA 0.389 4.729 4.340 0.001 0.000 0.231 106 Q C -0.781 175.190 176.000 -0.050 0.000 0.817 106 Q CA -0.277 55.484 55.803 -0.070 0.000 1.073 106 Q CB 0.638 29.340 28.738 -0.061 0.000 1.176 106 Q HN 0.532 nan 8.270 nan 0.000 0.478 107 L N 0.959 122.148 121.223 -0.057 0.000 2.349 107 L HA 0.134 4.474 4.340 0.001 0.000 0.275 107 L C 1.605 178.451 176.870 -0.040 0.000 1.115 107 L CA -0.050 54.766 54.840 -0.040 0.000 0.820 107 L CB 0.903 42.938 42.059 -0.040 0.000 1.135 107 L HN 0.245 nan 8.230 nan 0.000 0.445 108 E N 1.303 121.487 120.200 -0.026 0.000 2.068 108 E HA -0.287 4.064 4.350 0.001 0.000 0.207 108 E C 0.979 177.560 176.600 -0.032 0.000 1.032 108 E CA 2.273 58.658 56.400 -0.024 0.000 0.839 108 E CB 0.225 29.916 29.700 -0.014 0.000 0.758 108 E HN 0.723 nan 8.360 nan 0.000 0.457 109 D N -0.651 119.731 120.400 -0.028 0.000 2.263 109 D HA -0.102 4.538 4.640 0.001 0.000 0.208 109 D C 1.771 178.044 176.300 -0.045 0.000 0.971 109 D CA 0.538 54.519 54.000 -0.031 0.000 0.867 109 D CB 0.145 40.932 40.800 -0.021 0.000 0.929 109 D HN 0.112 nan 8.370 nan 0.000 0.492 110 V N 0.770 120.649 119.914 -0.059 0.000 2.825 110 V HA -0.085 4.035 4.120 0.001 0.000 0.246 110 V C 2.249 178.279 176.094 -0.107 0.000 1.068 110 V CA 0.535 62.785 62.300 -0.082 0.000 1.088 110 V CB -0.076 31.690 31.823 -0.095 0.000 0.733 110 V HN 0.031 nan 8.190 nan 0.000 0.468 111 K N 0.915 121.252 120.400 -0.104 0.000 2.030 111 K HA -0.204 4.116 4.320 0.001 0.000 0.222 111 K C -0.128 176.373 176.600 -0.166 0.000 1.056 111 K CA 2.332 58.537 56.287 -0.136 0.000 0.957 111 K CB -2.003 30.446 32.500 -0.086 0.000 0.727 111 K HN 0.448 nan 8.250 nan 0.000 0.452 112 P HA -0.006 nan 4.420 nan 0.000 0.245 112 P C 0.938 178.187 177.300 -0.087 0.000 1.212 112 P CA 0.457 63.499 63.100 -0.097 0.000 0.774 112 P CB 0.151 31.816 31.700 -0.058 0.000 0.999 113 L N -1.008 120.166 121.223 -0.082 0.000 2.446 113 L HA 0.156 4.496 4.340 0.001 0.000 0.219 113 L C 1.162 178.049 176.870 0.029 0.000 1.116 113 L CA 0.293 55.117 54.840 -0.026 0.000 0.844 113 L CB -1.058 40.988 42.059 -0.021 0.000 0.970 113 L HN -0.059 nan 8.230 nan 0.000 0.457 114 L N -0.075 121.090 121.223 -0.098 0.000 2.462 114 L HA 0.032 4.372 4.340 0.001 0.000 0.272 114 L C 0.760 177.565 176.870 -0.109 0.000 1.166 114 L CA 0.265 55.037 54.840 -0.113 0.000 0.880 114 L CB 0.321 42.024 42.059 -0.594 0.000 1.142 114 L HN 0.151 nan 8.230 nan 0.000 0.473 115 M N 2.601 122.193 119.600 -0.013 0.000 1.917 115 M HA 0.302 4.782 4.480 0.001 0.000 0.208 115 M C -0.086 176.289 176.300 0.125 0.000 1.215 115 M CA -0.205 55.034 55.300 -0.102 0.000 0.944 115 M CB 0.537 32.884 32.600 -0.421 0.000 1.225 115 M HN 0.309 nan 8.290 nan 0.000 0.519 116 K N -0.273 120.176 120.400 0.081 0.000 2.375 116 K HA 0.512 4.833 4.320 0.001 0.000 0.249 116 K C -0.840 175.802 176.600 0.070 0.000 0.942 116 K CA -0.138 56.241 56.287 0.154 0.000 0.806 116 K CB 1.766 34.327 32.500 0.103 0.000 1.227 116 K HN 0.732 nan 8.250 nan 0.000 0.430 139 D N 0.790 120.727 120.400 -0.772 0.000 2.441 139 D HA 0.509 5.149 4.640 0.001 0.000 0.287 139 D C -0.502 175.613 176.300 -0.309 0.000 1.198 139 D CA -0.417 53.335 54.000 -0.413 0.000 0.894 139 D CB 0.171 40.855 40.800 -0.193 0.000 1.070 139 D HN 0.016 nan 8.370 nan 0.000 0.499 140 F N 1.428 121.392 119.950 0.024 0.000 2.410 140 F HA 0.325 4.852 4.527 0.000 0.000 0.349 140 F C 1.092 176.928 175.800 0.060 0.000 1.117 140 F CA -1.385 56.638 58.000 0.039 0.000 1.104 140 F CB 0.531 39.558 39.000 0.046 0.000 1.122 140 F HN 0.160 nan 8.300 nan 0.000 0.483 141 N N 3.217 122.073 118.700 0.259 0.000 2.365 141 N HA -0.034 4.706 4.740 0.001 0.000 0.265 141 N C 0.384 176.077 175.510 0.304 0.000 1.288 141 N CA 0.298 53.488 53.050 0.233 0.000 0.869 141 N CB 0.361 38.937 38.487 0.149 0.000 1.071 141 N HN 0.512 nan 8.380 nan 0.000 0.480 142 M N 2.627 122.316 119.600 0.149 0.000 2.560 142 M HA 0.040 4.521 4.480 0.001 0.000 0.297 142 M C -0.415 175.762 176.300 -0.205 0.000 1.201 142 M CA -0.047 55.261 55.300 0.013 0.000 0.973 142 M CB -0.716 31.876 32.600 -0.012 0.000 1.401 142 M HN 0.590 nan 8.290 nan 0.000 0.497 143 H N 0.422 119.401 119.070 -0.151 0.000 2.983 143 H HA 0.197 4.753 4.556 0.000 0.000 0.222 143 H C 1.439 176.242 175.328 -0.874 0.000 1.828 143 H CA -0.003 55.590 56.048 -0.757 0.000 1.309 143 H CB -0.349 29.024 29.762 -0.648 0.000 1.644 143 H HN 0.282 nan 8.280 nan 0.000 0.561 144 L N -0.483 120.409 121.223 -0.552 0.000 2.079 144 L HA -0.195 4.146 4.340 0.001 0.000 0.210 144 L C 1.856 178.564 176.870 -0.270 0.000 1.081 144 L CA 1.248 55.770 54.840 -0.529 0.000 0.752 144 L CB -0.465 41.434 42.059 -0.266 0.000 0.896 144 L HN 0.719 nan 8.230 nan 0.000 0.433 145 W N -0.106 121.218 121.300 0.040 0.000 2.480 145 W HA -0.077 4.584 4.660 0.001 0.000 0.257 145 W C 1.437 178.214 176.519 0.431 0.000 1.235 145 W CA 0.251 57.717 57.345 0.202 0.000 1.218 145 W CB -0.873 28.697 29.460 0.184 0.000 1.131 145 W HN -0.004 nan 8.180 nan 0.000 0.606 146 L N 1.469 122.712 121.223 0.033 0.000 2.628 146 L HA 0.169 4.509 4.340 0.001 0.000 0.229 146 L C 1.113 178.200 176.870 0.362 0.000 1.137 146 L CA 0.073 55.080 54.840 0.279 0.000 0.909 146 L CB -0.291 41.834 42.059 0.110 0.000 1.137 146 L HN 0.010 nan 8.230 nan 0.000 0.470 147 S N 0.107 115.922 115.700 0.191 0.000 2.461 147 S HA 0.328 4.798 4.470 0.001 0.000 0.322 147 S C -1.682 173.035 174.600 0.195 0.000 1.063 147 S CA -1.546 56.746 58.200 0.153 0.000 1.120 147 S CB 1.191 64.359 63.200 -0.052 0.000 0.968 147 S HN -0.128 nan 8.310 nan 0.000 0.467 148 P HA -0.152 nan 4.420 nan 0.000 0.216 148 P C 1.311 178.680 177.300 0.115 0.000 1.154 148 P CA 1.186 64.437 63.100 0.251 0.000 0.865 148 P CB 0.178 31.994 31.700 0.194 0.000 0.789 149 E N -0.813 119.416 120.200 0.048 0.000 2.110 149 E HA -0.123 4.227 4.350 0.001 0.000 0.193 149 E C 2.136 178.741 176.600 0.009 0.000 0.988 149 E CA 0.965 57.374 56.400 0.015 0.000 0.804 149 E CB -0.734 28.959 29.700 -0.012 0.000 0.745 149 E HN 0.352 nan 8.360 nan 0.000 0.458 150 I N 0.806 121.371 120.570 -0.009 0.000 2.286 150 I HA -0.190 3.980 4.170 0.001 0.000 0.245 150 I C 2.445 178.556 176.117 -0.010 0.000 1.104 150 I CA 0.866 62.139 61.300 -0.044 0.000 1.397 150 I CB -0.295 37.622 38.000 -0.139 0.000 1.072 150 I HN -0.021 nan 8.210 nan 0.000 0.417 151 A N 0.888 123.722 122.820 0.024 0.000 1.883 151 A HA -0.279 4.041 4.320 0.001 0.000 0.217 151 A C 2.444 180.068 177.584 0.067 0.000 1.186 151 A CA 1.970 53.997 52.037 -0.016 0.000 0.624 151 A CB -0.715 18.191 19.000 -0.157 0.000 0.822 151 A HN 0.343 nan 8.150 nan 0.000 0.444 152 R N -0.485 120.090 120.500 0.124 0.000 2.080 152 R HA -0.145 4.195 4.340 0.001 0.000 0.236 152 R C 2.374 178.721 176.300 0.079 0.000 1.137 152 R CA 1.635 57.834 56.100 0.164 0.000 0.943 152 R CB -0.494 29.866 30.300 0.100 0.000 0.846 152 R HN 0.446 nan 8.270 nan 0.000 0.431 153 A N 0.033 122.872 122.820 0.031 0.000 1.908 153 A HA -0.172 4.149 4.320 0.001 0.000 0.218 153 A C 2.181 179.762 177.584 -0.005 0.000 1.181 153 A CA 2.190 54.231 52.037 0.006 0.000 0.627 153 A CB -0.948 18.044 19.000 -0.014 0.000 0.818 153 A HN 0.522 nan 8.150 nan 0.000 0.445 154 T N 0.362 114.906 114.554 -0.018 0.000 2.708 154 T HA -0.043 4.307 4.350 0.001 0.000 0.266 154 T C 2.229 176.893 174.700 -0.059 0.000 1.037 154 T CA 1.669 63.745 62.100 -0.039 0.000 1.146 154 T CB -0.517 68.321 68.868 -0.051 0.000 0.865 154 T HN 0.628 nan 8.240 nan 0.000 0.435 155 A N 1.006 123.772 122.820 -0.089 0.000 1.908 155 A HA -0.062 4.258 4.320 0.001 0.000 0.218 155 A C 2.606 180.168 177.584 -0.038 0.000 1.181 155 A CA 1.431 53.375 52.037 -0.155 0.000 0.627 155 A CB -1.062 17.777 19.000 -0.267 0.000 0.818 155 A HN 0.357 nan 8.150 nan 0.000 0.445 156 V N -0.234 119.683 119.914 0.005 0.000 2.343 156 V HA -0.236 3.884 4.120 0.001 0.000 0.247 156 V C 3.049 179.182 176.094 0.066 0.000 1.051 156 V CA 1.909 64.229 62.300 0.033 0.000 1.036 156 V CB -1.192 30.642 31.823 0.020 0.000 0.654 156 V HN 0.624 nan 8.190 nan 0.000 0.451 157 A N -0.153 122.685 122.820 0.029 0.000 1.902 157 A HA -0.173 4.147 4.320 0.001 0.000 0.217 157 A C 2.184 179.783 177.584 0.025 0.000 1.181 157 A CA 1.885 53.938 52.037 0.025 0.000 0.623 157 A CB -0.518 18.486 19.000 0.006 0.000 0.818 157 A HN 0.489 nan 8.150 nan 0.000 0.443 158 I N -1.309 119.266 120.570 0.009 0.000 2.099 158 I HA -0.322 3.848 4.170 0.001 0.000 0.239 158 I C 2.523 178.650 176.117 0.017 0.000 1.066 158 I CA 2.038 63.335 61.300 -0.005 0.000 1.324 158 I CB -0.580 37.392 38.000 -0.046 0.000 1.037 158 I HN 0.641 nan 8.210 nan 0.000 0.401 159 H N 0.784 119.823 119.070 -0.052 0.000 2.357 159 H HA -0.185 4.372 4.556 0.000 0.000 0.296 159 H C 2.104 177.420 175.328 -0.019 0.000 1.108 159 H CA 1.998 58.026 56.048 -0.034 0.000 1.273 159 H CB -0.613 29.133 29.762 -0.027 0.000 1.367 159 H HN 0.323 nan 8.280 nan 0.000 0.498 160 G N 0.814 109.648 108.800 0.056 0.000 2.672 160 G HA2 -0.364 3.596 3.960 0.001 0.000 0.218 160 G HA3 -0.364 3.596 3.960 0.001 0.000 0.218 160 G C 1.507 176.357 174.900 -0.084 0.000 1.238 160 G CA 1.297 46.394 45.100 -0.004 0.000 0.791 160 G HN 0.476 nan 8.290 nan 0.000 0.606 161 K N 0.095 120.464 120.400 -0.051 0.000 2.442 161 K HA 0.175 4.495 4.320 0.001 0.000 0.198 161 K C 2.393 178.948 176.600 -0.074 0.000 1.042 161 K CA 0.257 56.514 56.287 -0.050 0.000 0.958 161 K CB -0.064 32.421 32.500 -0.024 0.000 0.766 161 K HN 0.314 nan 8.250 nan 0.000 0.474 162 L N 0.156 121.311 121.223 -0.112 0.000 2.249 162 L HA -0.061 4.280 4.340 0.001 0.000 0.207 162 L C 2.187 178.971 176.870 -0.143 0.000 1.090 162 L CA 0.351 55.123 54.840 -0.113 0.000 0.802 162 L CB -0.100 41.899 42.059 -0.099 0.000 0.947 162 L HN -0.092 nan 8.230 nan 0.000 0.453 163 V N 0.978 120.751 119.914 -0.236 0.000 2.427 163 V HA -0.238 3.883 4.120 0.001 0.000 0.248 163 V C 1.960 177.986 176.094 -0.113 0.000 1.051 163 V CA 1.940 64.114 62.300 -0.209 0.000 1.048 163 V CB -0.501 31.131 31.823 -0.319 0.000 0.666 163 V HN 0.615 nan 8.190 nan 0.000 0.456 164 E N -0.587 119.554 120.200 -0.098 0.000 2.403 164 E HA 0.130 4.481 4.350 0.001 0.000 0.188 164 E C 1.201 177.773 176.600 -0.047 0.000 1.056 164 E CA 0.324 56.689 56.400 -0.059 0.000 0.892 164 E CB 0.067 29.739 29.700 -0.047 0.000 1.049 164 E HN 0.549 nan 8.360 nan 0.000 0.465 165 L N -0.742 120.450 121.223 -0.052 0.000 3.154 165 L HA 0.334 4.674 4.340 0.001 0.000 0.280 165 L C 0.772 177.620 176.870 -0.036 0.000 1.134 165 L CA -0.030 54.787 54.840 -0.039 0.000 1.037 165 L CB 0.558 42.594 42.059 -0.037 0.000 1.571 165 L HN 0.167 nan 8.230 nan 0.000 0.576 166 M N 0.691 120.264 119.600 -0.045 0.000 2.952 166 M HA 0.254 4.735 4.480 0.001 0.000 0.259 166 M C -2.059 174.219 176.300 -0.036 0.000 1.306 166 M CA -1.168 54.111 55.300 -0.036 0.000 0.626 166 M CB 1.369 33.949 32.600 -0.034 0.000 1.423 166 M HN -0.232 nan 8.290 nan 0.000 0.459 167 P HA -0.182 nan 4.420 nan 0.000 0.225 167 P C 1.507 178.796 177.300 -0.018 0.000 1.148 167 P CA 0.981 64.064 63.100 -0.028 0.000 0.779 167 P CB -0.049 31.637 31.700 -0.023 0.000 0.780 168 Q N -0.198 119.594 119.800 -0.014 0.000 2.297 168 Q HA -0.107 4.234 4.340 0.001 0.000 0.208 168 Q C 1.337 177.334 176.000 -0.005 0.000 0.981 168 Q CA 1.915 57.714 55.803 -0.007 0.000 0.876 168 Q CB -1.257 27.477 28.738 -0.006 0.000 0.921 168 Q HN 0.217 nan 8.270 nan 0.000 0.446 169 S N 0.986 116.680 115.700 -0.010 0.000 2.406 169 S HA -0.017 4.454 4.470 0.001 0.000 0.224 169 S C 1.536 176.137 174.600 0.002 0.000 1.030 169 S CA 0.433 58.631 58.200 -0.005 0.000 0.958 169 S CB -0.243 62.949 63.200 -0.013 0.000 0.811 169 S HN 0.483 nan 8.310 nan 0.000 0.489 170 R N 1.675 122.168 120.500 -0.011 0.000 2.310 170 R HA -0.415 3.925 4.340 0.001 0.000 0.188 170 R C 2.035 178.360 176.300 0.042 0.000 1.034 170 R CA 2.444 58.545 56.100 0.001 0.000 0.330 170 R CB -1.397 28.904 30.300 0.003 0.000 0.678 170 R HN 0.403 nan 8.270 nan 0.000 0.243 171 A N 0.172 123.013 122.820 0.036 0.000 1.859 171 A HA -0.279 4.041 4.320 0.001 0.000 0.217 171 A C 2.115 179.731 177.584 0.054 0.000 1.198 171 A CA 2.369 54.433 52.037 0.044 0.000 0.629 171 A CB -0.786 18.232 19.000 0.030 0.000 0.830 171 A HN 0.561 nan 8.150 nan 0.000 0.446 172 K N -0.092 120.334 120.400 0.043 0.000 2.113 172 K HA -0.081 4.240 4.320 0.001 0.000 0.208 172 K C 1.767 178.406 176.600 0.065 0.000 1.047 172 K CA 1.582 57.896 56.287 0.045 0.000 0.928 172 K CB -0.505 32.014 32.500 0.031 0.000 0.716 172 K HN 0.514 nan 8.250 nan 0.000 0.446 173 L N 0.196 121.467 121.223 0.081 0.000 2.044 173 L HA -0.166 4.175 4.340 0.001 0.000 0.205 173 L C 1.820 178.834 176.870 0.241 0.000 1.075 173 L CA 1.485 56.411 54.840 0.143 0.000 0.747 173 L CB -0.607 41.502 42.059 0.083 0.000 0.903 173 L HN 0.211 nan 8.230 nan 0.000 0.435 174 D N 0.460 121.009 120.400 0.250 0.000 2.149 174 D HA -0.181 4.460 4.640 0.001 0.000 0.198 174 D C 2.136 178.468 176.300 0.054 0.000 0.990 174 D CA 1.511 55.609 54.000 0.165 0.000 0.839 174 D CB -0.033 40.853 40.800 0.143 0.000 0.948 174 D HN 0.319 nan 8.370 nan 0.000 0.460 175 A N 0.473 123.333 122.820 0.067 0.000 2.014 175 A HA -0.122 4.198 4.320 0.001 0.000 0.218 175 A C 1.955 179.574 177.584 0.059 0.000 1.163 175 A CA 0.964 53.031 52.037 0.050 0.000 0.652 175 A CB -0.247 18.781 19.000 0.047 0.000 0.808 175 A HN 0.078 nan 8.150 nan 0.000 0.449 176 N N -0.177 118.567 118.700 0.073 0.000 2.188 176 N HA -0.098 4.642 4.740 0.001 0.000 0.184 176 N C 1.515 177.085 175.510 0.101 0.000 1.018 176 N CA 1.161 54.262 53.050 0.086 0.000 0.858 176 N CB -0.456 38.077 38.487 0.077 0.000 0.989 176 N HN 0.397 nan 8.380 nan 0.000 0.426 177 L N 1.535 122.788 121.223 0.050 0.000 2.093 177 L HA -0.059 4.282 4.340 0.001 0.000 0.208 177 L C 2.035 178.943 176.870 0.063 0.000 1.085 177 L CA 1.704 56.552 54.840 0.013 0.000 0.755 177 L CB -0.393 41.523 42.059 -0.238 0.000 0.904 177 L HN 0.076 nan 8.230 nan 0.000 0.435 178 K N -1.221 119.199 120.400 0.034 0.000 2.116 178 K HA -0.126 4.194 4.320 0.001 0.000 0.203 178 K C 1.675 178.309 176.600 0.057 0.000 1.052 178 K CA 1.207 57.514 56.287 0.032 0.000 0.952 178 K CB -0.051 32.457 32.500 0.014 0.000 0.729 178 K HN 0.271 nan 8.250 nan 0.000 0.446 179 D N 0.341 120.790 120.400 0.081 0.000 2.097 179 D HA -0.166 4.474 4.640 0.001 0.000 0.197 179 D C 1.621 177.991 176.300 0.116 0.000 0.984 179 D CA 0.965 55.018 54.000 0.087 0.000 0.826 179 D CB -0.224 40.633 40.800 0.096 0.000 0.973 179 D HN 0.208 nan 8.370 nan 0.000 0.460 180 F N 1.860 121.828 119.950 0.029 0.000 2.134 180 F HA -0.160 4.367 4.527 0.000 0.000 0.299 180 F C 2.203 178.030 175.800 0.044 0.000 1.097 180 F CA 1.471 59.498 58.000 0.045 0.000 1.264 180 F CB 0.076 39.099 39.000 0.037 0.000 1.001 180 F HN -0.091 nan 8.300 nan 0.000 0.479 181 E N 0.233 120.453 120.200 0.033 0.000 2.077 181 E HA -0.195 4.155 4.350 0.001 0.000 0.193 181 E C 2.381 178.921 176.600 -0.101 0.000 0.989 181 E CA 0.992 57.352 56.400 -0.067 0.000 0.800 181 E CB -0.410 29.304 29.700 0.024 0.000 0.746 181 E HN 0.519 nan 8.360 nan 0.000 0.452 182 A N 1.222 124.013 122.820 -0.049 0.000 1.858 182 A HA -0.242 4.078 4.320 0.001 0.000 0.216 182 A C 2.162 179.709 177.584 -0.062 0.000 1.190 182 A CA 1.248 53.262 52.037 -0.039 0.000 0.617 182 A CB -0.437 18.556 19.000 -0.011 0.000 0.827 182 A HN 0.098 nan 8.150 nan 0.000 0.443 183 Q N -0.778 118.976 119.800 -0.077 0.000 2.045 183 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 183 Q C 2.130 178.055 176.000 -0.126 0.000 0.991 183 Q CA 1.777 57.530 55.803 -0.084 0.000 0.851 183 Q CB -0.867 27.833 28.738 -0.063 0.000 0.911 183 Q HN 0.561 nan 8.270 nan 0.000 0.418 184 L N 0.478 121.542 121.223 -0.265 0.000 1.971 184 L HA -0.191 4.149 4.340 0.001 0.000 0.215 184 L C 2.166 178.996 176.870 -0.067 0.000 1.072 184 L CA 2.536 57.248 54.840 -0.213 0.000 0.758 184 L CB -1.186 40.630 42.059 -0.405 0.000 0.889 184 L HN 0.198 nan 8.230 nan 0.000 0.433 185 A N -1.700 121.079 122.820 -0.068 0.000 1.917 185 A HA -0.282 4.038 4.320 0.001 0.000 0.219 185 A C 2.550 180.128 177.584 -0.010 0.000 1.182 185 A CA 2.274 54.297 52.037 -0.025 0.000 0.633 185 A CB -1.264 17.719 19.000 -0.028 0.000 0.819 185 A HN 0.586 nan 8.150 nan 0.000 0.448 186 S N -1.134 114.553 115.700 -0.022 0.000 2.368 186 S HA -0.148 4.322 4.470 0.001 0.000 0.225 186 S C 2.051 176.646 174.600 -0.009 0.000 1.030 186 S CA 2.238 60.428 58.200 -0.015 0.000 0.999 186 S CB -0.643 62.546 63.200 -0.020 0.000 0.844 186 S HN 0.628 nan 8.310 nan 0.000 0.459 187 T N 2.202 116.751 114.554 -0.007 0.000 2.708 187 T HA -0.067 4.284 4.350 0.001 0.000 0.266 187 T C 1.657 176.375 174.700 0.030 0.000 1.037 187 T CA 1.562 63.661 62.100 -0.001 0.000 1.146 187 T CB -0.438 68.433 68.868 0.006 0.000 0.865 187 T HN 0.576 nan 8.240 nan 0.000 0.435 188 E N 0.790 121.046 120.200 0.093 0.000 2.070 188 E HA -0.151 4.199 4.350 0.001 0.000 0.197 188 E C 2.465 179.154 176.600 0.149 0.000 1.004 188 E CA 1.634 58.158 56.400 0.207 0.000 0.805 188 E CB -0.425 29.370 29.700 0.158 0.000 0.744 188 E HN 0.430 nan 8.360 nan 0.000 0.451 189 T N 1.419 116.010 114.554 0.061 0.000 2.652 189 T HA -0.225 4.125 4.350 0.001 0.000 0.267 189 T C 1.935 176.636 174.700 0.001 0.000 1.039 189 T CA 1.543 63.660 62.100 0.029 0.000 1.153 189 T CB -0.313 68.560 68.868 0.007 0.000 0.863 189 T HN 0.211 nan 8.240 nan 0.000 0.428 190 Q N 0.207 119.995 119.800 -0.020 0.000 2.045 190 Q HA -0.111 4.229 4.340 0.001 0.000 0.206 190 Q C 2.612 178.553 176.000 -0.098 0.000 0.991 190 Q CA 1.512 57.285 55.803 -0.051 0.000 0.851 190 Q CB -0.562 28.145 28.738 -0.051 0.000 0.911 190 Q HN 0.336 nan 8.270 nan 0.000 0.418 191 V N 0.498 120.317 119.914 -0.158 0.000 2.343 191 V HA -0.224 3.896 4.120 0.001 0.000 0.247 191 V C 2.243 178.122 176.094 -0.359 0.000 1.051 191 V CA 1.952 64.033 62.300 -0.365 0.000 1.036 191 V CB -1.338 30.060 31.823 -0.710 0.000 0.654 191 V HN 0.580 nan 8.190 nan 0.000 0.451 192 G N 0.004 108.733 108.800 -0.118 0.000 2.476 192 G HA2 -0.387 3.573 3.960 0.001 0.000 0.218 192 G HA3 -0.387 3.573 3.960 0.001 0.000 0.218 192 G C 1.471 176.353 174.900 -0.028 0.000 1.164 192 G CA 1.411 46.549 45.100 0.063 0.000 0.768 192 G HN 0.540 nan 8.290 nan 0.000 0.560 193 N N 0.473 119.149 118.700 -0.040 0.000 2.084 193 N HA -0.099 4.641 4.740 0.001 0.000 0.190 193 N C 2.086 177.559 175.510 -0.062 0.000 1.030 193 N CA 1.691 54.716 53.050 -0.041 0.000 0.849 193 N CB -0.382 38.085 38.487 -0.033 0.000 1.012 193 N HN 0.522 nan 8.380 nan 0.000 0.423 194 E N -0.225 119.920 120.200 -0.090 0.000 2.097 194 E HA -0.161 4.189 4.350 0.001 0.000 0.196 194 E C 1.424 177.964 176.600 -0.100 0.000 1.000 194 E CA 1.114 57.457 56.400 -0.095 0.000 0.804 194 E CB -0.081 29.550 29.700 -0.115 0.000 0.740 194 E HN 0.428 nan 8.360 nan 0.000 0.454 195 L N -0.380 120.759 121.223 -0.139 0.000 2.567 195 L HA 0.190 4.530 4.340 0.001 0.000 0.225 195 L C 2.382 179.207 176.870 -0.075 0.000 1.119 195 L CA 0.279 55.039 54.840 -0.132 0.000 0.871 195 L CB -0.126 41.793 42.059 -0.232 0.000 1.036 195 L HN 0.148 nan 8.230 nan 0.000 0.459 196 A N 1.737 124.526 122.820 -0.053 0.000 1.908 196 A HA -0.102 4.218 4.320 0.001 0.000 0.218 196 A C -0.124 177.448 177.584 -0.020 0.000 1.181 196 A CA 1.508 53.528 52.037 -0.029 0.000 0.627 196 A CB -1.652 17.335 19.000 -0.022 0.000 0.818 196 A HN 0.309 nan 8.150 nan 0.000 0.445 197 P HA 0.052 nan 4.420 nan 0.000 0.242 197 P C 0.673 177.973 177.300 -0.001 0.000 1.197 197 P CA 0.561 63.655 63.100 -0.009 0.000 0.765 197 P CB -0.018 31.676 31.700 -0.010 0.000 0.936 198 L N -1.290 119.931 121.223 -0.003 0.000 2.616 198 L HA 0.182 4.522 4.340 0.001 0.000 0.229 198 L C 0.956 177.846 176.870 0.033 0.000 1.110 198 L CA -0.137 54.713 54.840 0.017 0.000 0.884 198 L CB -0.121 41.942 42.059 0.007 0.000 1.115 198 L HN -0.104 nan 8.230 nan 0.000 0.481 199 K N 0.796 121.205 120.400 0.015 0.000 2.436 199 K HA 0.230 4.550 4.320 0.001 0.000 0.275 199 K C 1.123 177.738 176.600 0.025 0.000 0.999 199 K CA 0.793 57.091 56.287 0.018 0.000 0.980 199 K CB 0.670 33.170 32.500 -0.000 0.000 0.919 199 K HN 0.202 nan 8.250 nan 0.000 0.484 200 G N 2.580 111.396 108.800 0.027 0.000 2.729 200 G HA2 -0.313 3.647 3.960 0.001 0.000 0.216 200 G HA3 -0.313 3.647 3.960 0.001 0.000 0.216 200 G C -0.332 174.593 174.900 0.042 0.000 1.252 200 G CA -0.279 44.834 45.100 0.021 0.000 0.751 200 G HN 0.558 nan 8.290 nan 0.000 0.527 201 K N 2.452 122.895 120.400 0.072 0.000 2.367 201 K HA 0.380 4.700 4.320 0.001 0.000 0.275 201 K C 1.086 177.787 176.600 0.168 0.000 1.125 201 K CA 0.313 56.663 56.287 0.106 0.000 1.133 201 K CB 0.254 32.822 32.500 0.113 0.000 0.875 201 K HN 0.551 nan 8.250 nan 0.000 0.467 202 G N 2.693 111.555 108.800 0.103 0.000 2.483 202 G HA2 0.296 4.257 3.960 0.001 0.000 0.248 202 G HA3 0.296 4.257 3.960 0.001 0.000 0.248 202 G C -0.733 174.269 174.900 0.169 0.000 1.248 202 G CA -0.213 44.911 45.100 0.040 0.000 0.838 202 G HN 0.655 nan 8.290 nan 0.000 0.566 203 Y N -0.900 119.370 120.300 -0.050 0.000 2.656 203 Y HA 0.737 5.288 4.550 0.001 0.000 0.334 203 Y C -1.684 174.122 175.900 -0.156 0.000 1.179 203 Y CA -2.308 55.800 58.100 0.013 0.000 1.050 203 Y CB 1.014 39.562 38.460 0.147 0.000 1.308 203 Y HN 0.409 nan 8.280 nan 0.000 0.456 204 F N 1.275 121.277 119.950 0.086 0.000 2.579 204 F HA 0.792 5.320 4.527 0.000 0.000 0.324 204 F C -0.201 175.629 175.800 0.050 0.000 1.058 204 F CA -1.049 56.903 58.000 -0.081 0.000 0.944 204 F CB 2.452 41.351 39.000 -0.167 0.000 1.245 204 F HN 0.575 nan 8.300 nan 0.000 0.477 205 V N -1.246 118.767 119.914 0.164 0.000 2.876 205 V HA 0.449 4.569 4.120 0.001 0.000 0.312 205 V C -0.602 175.603 176.094 0.186 0.000 1.085 205 V CA -0.795 61.636 62.300 0.219 0.000 0.945 205 V CB 1.704 33.761 31.823 0.390 0.000 1.017 205 V HN 0.697 nan 8.190 nan 0.000 0.428 206 F N 0.869 121.146 119.950 0.544 0.000 2.710 206 F HA 0.333 4.860 4.527 0.001 0.000 0.298 206 F C 1.145 177.235 175.800 0.482 0.000 1.137 206 F CA 0.918 59.239 58.000 0.536 0.000 1.444 206 F CB -0.260 39.114 39.000 0.624 0.000 1.111 206 F HN 0.780 nan 8.300 nan 0.000 0.580 207 H N -0.795 118.563 119.070 0.481 0.000 2.771 207 H HA 0.164 4.720 4.556 0.001 0.000 0.361 207 H C -1.111 174.301 175.328 0.140 0.000 1.108 207 H CA -0.798 55.411 56.048 0.268 0.000 1.201 207 H CB 1.570 31.501 29.762 0.282 0.000 1.681 207 H HN -0.196 nan 8.280 nan 0.000 0.534 208 D N 3.630 123.931 120.400 -0.165 0.000 2.741 208 D HA 0.249 4.889 4.640 0.001 0.000 0.233 208 D C 0.426 176.366 176.300 -0.599 0.000 1.160 208 D CA 0.269 54.103 54.000 -0.277 0.000 1.003 208 D CB 0.048 40.649 40.800 -0.330 0.000 1.064 208 D HN 0.596 nan 8.370 nan 0.000 0.503 209 A N 1.494 123.759 122.820 -0.924 0.000 2.108 209 A HA 0.052 4.373 4.320 0.001 0.000 0.206 209 A C 0.793 177.850 177.584 -0.877 0.000 1.212 209 A CA 0.074 51.215 52.037 -1.493 0.000 0.843 209 A CB -0.173 17.736 19.000 -1.817 0.000 0.902 209 A HN 0.436 nan 8.150 nan 0.000 0.477 210 Y N 0.141 120.335 120.300 -0.176 0.000 2.468 210 Y HA 0.255 4.805 4.550 0.000 0.000 0.268 210 Y C 2.239 178.202 175.900 0.105 0.000 1.177 210 Y CA -0.279 57.840 58.100 0.032 0.000 1.265 210 Y CB -0.524 38.035 38.460 0.165 0.000 1.103 210 Y HN 0.276 nan 8.280 nan 0.000 0.522 211 G N 0.082 108.929 108.800 0.078 0.000 2.505 211 G HA2 -0.337 3.624 3.960 0.001 0.000 0.220 211 G HA3 -0.337 3.624 3.960 0.001 0.000 0.220 211 G C 1.225 176.084 174.900 -0.069 0.000 1.145 211 G CA 1.206 46.286 45.100 -0.034 0.000 0.761 211 G HN 0.463 nan 8.290 nan 0.000 0.571 212 Y N -1.144 119.191 120.300 0.058 0.000 2.373 212 Y HA 0.113 4.663 4.550 0.001 0.000 0.293 212 Y C 2.278 178.238 175.900 0.099 0.000 1.129 212 Y CA 0.893 59.019 58.100 0.044 0.000 1.226 212 Y CB -0.221 38.252 38.460 0.022 0.000 1.000 212 Y HN 0.257 nan 8.280 nan 0.000 0.549 213 F N 0.825 120.896 119.950 0.202 0.000 2.147 213 F HA -0.077 4.451 4.527 0.001 0.000 0.291 213 F C 2.026 177.941 175.800 0.190 0.000 1.093 213 F CA 1.382 59.522 58.000 0.233 0.000 1.263 213 F CB -0.144 39.011 39.000 0.259 0.000 1.036 213 F HN -0.090 nan 8.300 nan 0.000 0.481 214 E N 0.349 120.688 120.200 0.231 0.000 2.110 214 E HA -0.256 4.095 4.350 0.001 0.000 0.193 214 E C 2.074 178.644 176.600 -0.049 0.000 0.988 214 E CA 1.426 57.862 56.400 0.059 0.000 0.804 214 E CB -0.173 29.614 29.700 0.145 0.000 0.745 214 E HN 0.363 nan 8.360 nan 0.000 0.458 215 K N 0.898 121.259 120.400 -0.065 0.000 2.001 215 K HA -0.255 4.066 4.320 0.001 0.000 0.208 215 K C 2.326 178.803 176.600 -0.205 0.000 1.048 215 K CA 1.541 57.759 56.287 -0.115 0.000 0.932 215 K CB 0.003 32.435 32.500 -0.114 0.000 0.715 215 K HN -0.088 nan 8.250 nan 0.000 0.437 216 Q N -0.116 119.487 119.800 -0.328 0.000 2.197 216 Q HA -0.154 4.187 4.340 0.001 0.000 0.207 216 Q C 0.598 176.134 176.000 -0.773 0.000 0.984 216 Q CA 1.799 57.237 55.803 -0.607 0.000 0.869 216 Q CB -0.043 28.175 28.738 -0.866 0.000 0.906 216 Q HN 0.371 nan 8.270 nan 0.000 0.426 217 F N -0.922 118.854 119.950 -0.290 0.000 2.668 217 F HA 0.434 4.961 4.527 0.001 0.000 0.301 217 F C 1.108 176.772 175.800 -0.226 0.000 1.106 217 F CA -0.163 57.650 58.000 -0.313 0.000 1.289 217 F CB 0.465 39.148 39.000 -0.529 0.000 1.006 217 F HN 0.085 nan 8.300 nan 0.000 0.535 218 G N 2.143 110.904 108.800 -0.065 0.000 2.395 218 G HA2 -0.296 3.664 3.960 0.001 0.000 0.292 218 G HA3 -0.296 3.664 3.960 0.001 0.000 0.292 218 G C 0.025 174.909 174.900 -0.027 0.000 0.953 218 G CA 0.098 45.169 45.100 -0.048 0.000 1.207 218 G HN 0.363 nan 8.290 nan 0.000 0.503 219 L N -0.566 120.644 121.223 -0.022 0.000 2.416 219 L HA 0.558 4.898 4.340 0.001 0.000 0.262 219 L C 0.875 177.782 176.870 0.060 0.000 1.093 219 L CA -0.726 54.135 54.840 0.034 0.000 0.801 219 L CB 1.466 43.534 42.059 0.016 0.000 1.191 219 L HN 0.156 nan 8.230 nan 0.000 0.459 220 T N 1.639 116.267 114.554 0.123 0.000 3.355 220 T HA 0.264 4.615 4.350 0.001 0.000 0.376 220 T C -2.496 171.959 174.700 -0.407 0.000 1.683 220 T CA -1.196 60.870 62.100 -0.057 0.000 1.269 220 T CB 0.024 68.872 68.868 -0.034 0.000 1.158 220 T HN 0.271 nan 8.240 nan 0.000 0.703 221 P HA 0.275 nan 4.420 nan 0.000 0.286 221 P C 0.757 177.681 177.300 -0.628 0.000 1.321 221 P CA -0.474 62.139 63.100 -0.812 0.000 0.790 221 P CB 1.007 32.490 31.700 -0.361 0.000 0.897 222 L N 2.007 122.715 121.223 -0.858 0.000 2.275 222 L HA 0.194 4.535 4.340 0.001 0.000 0.215 222 L C 1.380 177.782 176.870 -0.779 0.000 1.119 222 L CA 1.038 55.374 54.840 -0.839 0.000 0.790 222 L CB -0.689 40.666 42.059 -1.174 0.000 0.919 222 L HN 0.607 nan 8.230 nan 0.000 0.443 223 G N -1.525 106.810 108.800 -0.775 0.000 2.356 223 G HA2 0.102 4.062 3.960 0.001 0.000 0.300 223 G HA3 0.102 4.062 3.960 0.001 0.000 0.300 223 G C -1.279 173.438 174.900 -0.306 0.000 1.331 223 G CA -0.491 44.355 45.100 -0.424 0.000 0.905 223 G HN 0.200 nan 8.290 nan 0.000 0.587 224 H N -1.412 117.535 119.070 -0.204 0.000 2.649 224 H HA 0.887 5.443 4.556 0.001 0.000 0.337 224 H C -1.421 173.680 175.328 -0.380 0.000 1.282 224 H CA -0.877 55.065 56.048 -0.178 0.000 1.333 224 H CB 1.918 31.703 29.762 0.038 0.000 1.787 224 H HN 0.433 nan 8.280 nan 0.000 0.632 225 F N -0.372 119.834 119.950 0.427 0.000 2.601 225 F HA 0.320 4.847 4.527 0.000 0.000 0.309 225 F C -0.146 175.944 175.800 0.484 0.000 1.089 225 F CA -0.785 57.438 58.000 0.371 0.000 0.940 225 F CB 2.281 41.482 39.000 0.335 0.000 1.273 225 F HN 0.694 nan 8.300 nan 0.000 0.450 226 T N -0.084 114.800 114.554 0.549 0.000 2.824 226 T HA 0.770 5.120 4.350 0.001 0.000 0.280 226 T C -0.031 174.785 174.700 0.193 0.000 0.995 226 T CA -0.552 61.748 62.100 0.333 0.000 1.009 226 T CB 1.286 70.298 68.868 0.240 0.000 0.955 226 T HN 0.504 nan 8.240 nan 0.000 0.452 227 V N 1.887 121.819 119.914 0.030 0.000 6.636 227 V HA 0.585 4.705 4.120 0.001 0.000 0.271 227 V C 1.453 177.456 176.094 -0.153 0.000 1.655 227 V CA -0.179 62.042 62.300 -0.131 0.000 0.583 227 V CB -0.108 31.460 31.823 -0.426 0.000 1.526 227 V HN 0.824 nan 8.190 nan 0.000 0.370 228 N N 0.580 119.137 118.700 -0.239 0.000 2.571 228 N HA 0.203 4.943 4.740 0.001 0.000 0.195 228 N C -1.221 174.198 175.510 -0.151 0.000 1.040 228 N CA 0.516 53.473 53.050 -0.155 0.000 0.890 228 N CB -0.285 38.129 38.487 -0.122 0.000 1.233 228 N HN 0.667 nan 8.380 nan 0.000 0.435 229 P HA 0.252 nan 4.420 nan 0.000 0.272 229 P C 0.115 177.340 177.300 -0.126 0.000 1.408 229 P CA 0.185 63.031 63.100 -0.422 0.000 0.996 229 P CB 1.124 32.355 31.700 -0.781 0.000 1.481 230 E N 1.611 121.787 120.200 -0.039 0.000 1.999 230 E HA 0.040 4.390 4.350 0.001 0.000 0.198 230 E C 0.672 177.296 176.600 0.041 0.000 0.960 230 E CA 0.808 57.230 56.400 0.037 0.000 0.870 230 E CB -0.341 29.370 29.700 0.019 0.000 0.827 230 E HN 0.257 nan 8.360 nan 0.000 0.511 231 I N -0.655 119.922 120.570 0.011 0.000 2.947 231 I HA 0.315 4.485 4.170 0.001 0.000 0.314 231 I C -0.017 176.090 176.117 -0.015 0.000 1.028 231 I CA -1.153 60.151 61.300 0.007 0.000 1.077 231 I CB 0.558 38.563 38.000 0.009 0.000 1.274 231 I HN 0.179 nan 8.210 nan 0.000 0.485 232 Q N 2.724 122.517 119.800 -0.013 0.000 3.002 232 Q HA -0.036 4.305 4.340 0.001 0.000 0.384 232 Q C -2.184 173.796 176.000 -0.032 0.000 1.084 232 Q CA -0.419 55.369 55.803 -0.024 0.000 1.189 232 Q CB 0.126 28.857 28.738 -0.012 0.000 1.072 232 Q HN 0.565 nan 8.270 nan 0.000 0.443 233 P HA 0.217 nan 4.420 nan 0.000 0.281 233 P C -0.544 176.741 177.300 -0.026 0.000 1.264 233 P CA -0.402 62.675 63.100 -0.040 0.000 0.824 233 P CB 0.648 32.315 31.700 -0.056 0.000 1.092 234 G N 0.295 109.084 108.800 -0.019 0.000 2.257 234 G HA2 0.094 4.054 3.960 0.001 0.000 0.235 234 G HA3 0.094 4.054 3.960 0.001 0.000 0.235 234 G C 1.326 176.223 174.900 -0.006 0.000 1.225 234 G CA 0.270 45.363 45.100 -0.011 0.000 0.878 234 G HN 0.585 nan 8.290 nan 0.000 0.505 235 A N 1.735 124.554 122.820 -0.002 0.000 1.958 235 A HA -0.220 4.101 4.320 0.001 0.000 0.221 235 A C 2.251 179.848 177.584 0.022 0.000 1.178 235 A CA 2.174 54.217 52.037 0.011 0.000 0.642 235 A CB -0.471 18.530 19.000 0.002 0.000 0.816 235 A HN 0.817 nan 8.150 nan 0.000 0.453 236 Q N -0.598 119.205 119.800 0.004 0.000 2.002 236 Q HA -0.287 4.053 4.340 0.001 0.000 0.204 236 Q C 2.315 178.329 176.000 0.024 0.000 0.988 236 Q CA 2.241 58.048 55.803 0.007 0.000 0.843 236 Q CB -0.236 28.500 28.738 -0.004 0.000 0.908 236 Q HN 0.534 nan 8.270 nan 0.000 0.420 237 R N 0.176 120.678 120.500 0.004 0.000 2.120 237 R HA -0.100 4.241 4.340 0.001 0.000 0.234 237 R C 2.302 178.576 176.300 -0.045 0.000 1.123 237 R CA 1.008 57.099 56.100 -0.015 0.000 0.975 237 R CB -0.702 29.589 30.300 -0.015 0.000 0.866 237 R HN 0.372 nan 8.270 nan 0.000 0.446 238 L N -0.448 120.759 121.223 -0.026 0.000 2.042 238 L HA -0.162 4.179 4.340 0.001 0.000 0.210 238 L C 2.013 178.853 176.870 -0.050 0.000 1.076 238 L CA 2.147 56.961 54.840 -0.044 0.000 0.749 238 L CB -0.572 41.483 42.059 -0.007 0.000 0.893 238 L HN 0.341 nan 8.230 nan 0.000 0.432 239 H N -1.074 117.951 119.070 -0.076 0.000 2.363 239 H HA -0.148 4.408 4.556 0.000 0.000 0.301 239 H C 2.216 177.493 175.328 -0.085 0.000 1.074 239 H CA 1.714 57.721 56.048 -0.069 0.000 1.354 239 H CB 0.231 29.966 29.762 -0.045 0.000 1.397 239 H HN 0.430 nan 8.280 nan 0.000 0.516 240 E N -0.058 120.158 120.200 0.026 0.000 2.086 240 E HA -0.197 4.154 4.350 0.001 0.000 0.200 240 E C 1.697 178.210 176.600 -0.146 0.000 1.012 240 E CA 1.667 58.046 56.400 -0.035 0.000 0.812 240 E CB 0.021 29.708 29.700 -0.022 0.000 0.743 240 E HN 0.403 nan 8.360 nan 0.000 0.453 241 I N 0.603 121.008 120.570 -0.276 0.000 2.202 241 I HA -0.191 3.979 4.170 0.001 0.000 0.242 241 I C 2.420 178.290 176.117 -0.412 0.000 1.091 241 I CA 1.294 62.260 61.300 -0.556 0.000 1.368 241 I CB -1.186 36.347 38.000 -0.778 0.000 1.058 241 I HN 0.106 nan 8.210 nan 0.000 0.410 242 R N 0.171 120.485 120.500 -0.311 0.000 2.127 242 R HA -0.132 4.208 4.340 0.001 0.000 0.238 242 R C 2.305 178.465 176.300 -0.233 0.000 1.134 242 R CA 1.791 57.726 56.100 -0.275 0.000 0.975 242 R CB -0.570 29.523 30.300 -0.345 0.000 0.865 242 R HN 0.338 nan 8.270 nan 0.000 0.447 243 T N 0.787 115.214 114.554 -0.210 0.000 2.674 243 T HA -0.190 4.160 4.350 0.001 0.000 0.265 243 T C 1.741 176.394 174.700 -0.078 0.000 1.039 243 T CA 1.318 63.347 62.100 -0.118 0.000 1.150 243 T CB -0.125 68.710 68.868 -0.055 0.000 0.864 243 T HN 0.357 nan 8.240 nan 0.000 0.427 244 Q N 0.303 120.049 119.800 -0.091 0.000 2.084 244 Q HA -0.002 4.339 4.340 0.001 0.000 0.202 244 Q C 2.466 178.420 176.000 -0.077 0.000 0.978 244 Q CA 1.065 56.836 55.803 -0.052 0.000 0.844 244 Q CB -0.379 28.332 28.738 -0.046 0.000 0.898 244 Q HN 0.480 nan 8.270 nan 0.000 0.426 245 L N -0.286 120.834 121.223 -0.171 0.000 2.083 245 L HA -0.154 4.186 4.340 0.001 0.000 0.209 245 L C 2.372 179.242 176.870 0.001 0.000 1.083 245 L CA 0.712 55.489 54.840 -0.105 0.000 0.752 245 L CB -0.389 41.591 42.059 -0.132 0.000 0.899 245 L HN 0.139 nan 8.230 nan 0.000 0.433 246 V N -0.602 119.297 119.914 -0.025 0.000 2.500 246 V HA -0.171 3.949 4.120 0.001 0.000 0.243 246 V C 2.360 178.467 176.094 0.021 0.000 1.039 246 V CA 1.385 63.682 62.300 -0.004 0.000 1.053 246 V CB 0.326 32.132 31.823 -0.028 0.000 0.695 246 V HN 0.436 nan 8.190 nan 0.000 0.463 247 E N -0.364 119.848 120.200 0.019 0.000 2.033 247 E HA -0.310 4.040 4.350 0.001 0.000 0.199 247 E C 2.011 178.649 176.600 0.064 0.000 1.011 247 E CA 1.855 58.277 56.400 0.036 0.000 0.815 247 E CB -0.050 29.671 29.700 0.035 0.000 0.755 247 E HN 0.515 nan 8.360 nan 0.000 0.451 248 Q N 0.445 120.311 119.800 0.110 0.000 2.482 248 Q HA 0.062 4.402 4.340 0.001 0.000 0.209 248 Q C -0.281 175.795 176.000 0.126 0.000 0.961 248 Q CA 0.364 56.253 55.803 0.144 0.000 0.945 248 Q CB -0.002 28.898 28.738 0.270 0.000 1.012 248 Q HN 0.182 nan 8.270 nan 0.000 0.515 249 K N -0.209 120.252 120.400 0.102 0.000 3.490 249 K HA -0.225 4.095 4.320 0.001 0.000 0.273 249 K C -0.551 176.112 176.600 0.104 0.000 0.916 249 K CA 0.278 56.614 56.287 0.081 0.000 0.718 249 K CB -1.527 31.005 32.500 0.053 0.000 1.477 249 K HN 0.354 nan 8.250 nan 0.000 0.452 250 A N 0.484 123.401 122.820 0.162 0.000 2.462 250 A HA 0.160 4.480 4.320 0.001 0.000 0.243 250 A C 1.409 179.066 177.584 0.121 0.000 1.076 250 A CA 0.249 52.401 52.037 0.191 0.000 0.773 250 A CB 0.481 19.701 19.000 0.366 0.000 1.010 250 A HN 0.396 nan 8.150 nan 0.000 0.493 251 T N 0.557 115.178 114.554 0.112 0.000 2.978 251 T HA 0.055 4.405 4.350 0.001 0.000 0.262 251 T C 0.362 175.068 174.700 0.010 0.000 1.063 251 T CA 1.125 63.264 62.100 0.064 0.000 1.140 251 T CB -0.296 68.617 68.868 0.075 0.000 0.886 251 T HN 0.717 nan 8.240 nan 0.000 0.470 252 c N 0.157 118.758 118.600 0.003 0.000 3.090 252 c HA 0.815 5.385 4.570 0.001 0.000 0.305 252 c C -0.642 173.359 174.090 -0.148 0.000 1.292 252 c CA -1.142 55.061 56.329 -0.210 0.000 1.482 252 c CB 2.084 44.247 42.510 -0.579 0.000 1.897 252 c HN 0.191 nan 8.230 nan 0.000 0.469 253 V N 1.846 121.593 119.914 -0.278 0.000 2.588 253 V HA 0.696 4.817 4.120 0.001 0.000 0.304 253 V C -1.409 174.481 176.094 -0.340 0.000 1.042 253 V CA -0.247 61.953 62.300 -0.167 0.000 0.877 253 V CB 1.487 33.285 31.823 -0.042 0.000 0.996 253 V HN 0.755 nan 8.190 nan 0.000 0.425 254 F N 4.746 124.712 119.950 0.028 0.000 2.450 254 F HA 0.874 5.402 4.527 0.000 0.000 0.332 254 F C 0.532 176.441 175.800 0.181 0.000 1.093 254 F CA -0.118 57.886 58.000 0.005 0.000 1.003 254 F CB 2.147 41.041 39.000 -0.175 0.000 1.151 254 F HN 0.690 nan 8.300 nan 0.000 0.474 255 A N 2.122 125.181 122.820 0.399 0.000 2.527 255 A HA 0.673 4.993 4.320 0.001 0.000 0.293 255 A C -0.934 176.696 177.584 0.076 0.000 1.117 255 A CA -0.848 51.408 52.037 0.364 0.000 0.723 255 A CB 1.293 20.396 19.000 0.172 0.000 1.313 255 A HN 0.733 nan 8.150 nan 0.000 0.411 256 E N 0.327 120.460 120.200 -0.113 0.000 2.280 256 E HA 0.290 4.640 4.350 0.001 0.000 0.261 256 E C -1.732 174.733 176.600 -0.224 0.000 1.088 256 E CA -1.635 54.749 56.400 -0.026 0.000 0.915 256 E CB 0.599 30.440 29.700 0.235 0.000 1.141 256 E HN 0.361 nan 8.360 nan 0.000 0.433 257 P HA -0.206 nan 4.420 nan 0.000 0.217 257 P C 1.478 178.740 177.300 -0.063 0.000 1.151 257 P CA 1.152 64.215 63.100 -0.062 0.000 0.828 257 P CB 0.077 31.783 31.700 0.010 0.000 0.788 258 Q N 0.828 120.637 119.800 0.014 0.000 2.062 258 Q HA -0.198 4.142 4.340 0.001 0.000 0.209 258 Q C 0.566 176.638 176.000 0.119 0.000 0.996 258 Q CA 1.404 57.265 55.803 0.096 0.000 0.859 258 Q CB -1.161 27.689 28.738 0.187 0.000 0.920 258 Q HN 0.311 nan 8.270 nan 0.000 0.415 259 F N 0.273 120.257 119.950 0.055 0.000 2.380 259 F HA 0.565 5.092 4.527 0.000 0.000 0.321 259 F C 0.028 175.837 175.800 0.015 0.000 1.103 259 F CA -1.472 56.543 58.000 0.025 0.000 1.067 259 F CB 0.661 39.663 39.000 0.004 0.000 1.265 259 F HN -0.189 nan 8.300 nan 0.000 0.517 260 R N 1.880 122.507 120.500 0.212 0.000 2.390 260 R HA 0.249 4.589 4.340 0.001 0.000 0.291 260 R C -2.234 174.098 176.300 0.053 0.000 1.070 260 R CA -1.678 54.473 56.100 0.085 0.000 1.014 260 R CB 0.467 30.812 30.300 0.076 0.000 1.007 260 R HN 0.465 nan 8.270 nan 0.000 0.466 261 P HA 0.089 nan 4.420 nan 0.000 0.226 261 P C -0.557 176.756 177.300 0.021 0.000 1.783 261 P CA 0.361 63.467 63.100 0.009 0.000 0.980 261 P CB 0.494 32.193 31.700 -0.002 0.000 1.967 262 A N 0.222 123.059 122.820 0.029 0.000 2.189 262 A HA 0.122 4.443 4.320 0.001 0.000 0.177 262 A C 1.636 179.231 177.584 0.018 0.000 1.745 262 A CA 0.236 52.286 52.037 0.022 0.000 1.284 262 A CB -0.097 18.914 19.000 0.018 0.000 1.508 262 A HN 0.088 nan 8.150 nan 0.000 0.440 263 V N 0.591 120.514 119.914 0.015 0.000 2.270 263 V HA -0.190 3.931 4.120 0.001 0.000 0.245 263 V C 2.515 178.611 176.094 0.003 0.000 1.043 263 V CA 2.280 64.566 62.300 -0.024 0.000 1.014 263 V CB -1.025 30.747 31.823 -0.086 0.000 0.645 263 V HN 0.320 nan 8.190 nan 0.000 0.447 264 V N 0.004 119.948 119.914 0.050 0.000 2.287 264 V HA -0.319 3.801 4.120 0.001 0.000 0.248 264 V C 2.400 178.571 176.094 0.129 0.000 1.053 264 V CA 2.289 64.704 62.300 0.191 0.000 1.027 264 V CB -0.888 31.066 31.823 0.219 0.000 0.646 264 V HN 0.556 nan 8.190 nan 0.000 0.447 265 E N 0.413 120.655 120.200 0.069 0.000 2.097 265 E HA -0.205 4.146 4.350 0.001 0.000 0.196 265 E C 2.444 179.064 176.600 0.034 0.000 1.000 265 E CA 1.698 58.123 56.400 0.043 0.000 0.804 265 E CB -0.232 29.484 29.700 0.027 0.000 0.740 265 E HN 0.579 nan 8.360 nan 0.000 0.454 266 S N -0.005 115.713 115.700 0.029 0.000 2.359 266 S HA -0.184 4.287 4.470 0.001 0.000 0.223 266 S C 2.156 176.762 174.600 0.010 0.000 1.039 266 S CA 1.525 59.734 58.200 0.015 0.000 1.042 266 S CB -0.245 62.958 63.200 0.004 0.000 0.915 266 S HN 0.120 nan 8.310 nan 0.000 0.439 267 V N 1.614 121.545 119.914 0.029 0.000 2.379 267 V HA -0.015 4.105 4.120 0.001 0.000 0.245 267 V C 2.359 178.447 176.094 -0.010 0.000 1.044 267 V CA 1.455 63.756 62.300 0.001 0.000 1.036 267 V CB -1.222 30.630 31.823 0.048 0.000 0.664 267 V HN 0.518 nan 8.190 nan 0.000 0.453 268 A N 0.122 122.958 122.820 0.027 0.000 2.235 268 A HA 0.025 4.346 4.320 0.001 0.000 0.208 268 A C 1.440 179.023 177.584 -0.003 0.000 1.172 268 A CA -0.016 52.027 52.037 0.009 0.000 0.786 268 A CB -0.585 18.429 19.000 0.024 0.000 0.804 268 A HN 0.497 nan 8.150 nan 0.000 0.479 269 R N 0.067 120.564 120.500 -0.005 0.000 2.484 269 R HA 0.298 4.639 4.340 0.001 0.000 0.293 269 R C 1.115 177.407 176.300 -0.012 0.000 1.023 269 R CA 0.988 57.086 56.100 -0.004 0.000 1.037 269 R CB -0.146 30.154 30.300 0.001 0.000 0.951 269 R HN 0.688 nan 8.270 nan 0.000 0.418 270 G N 3.054 111.850 108.800 -0.006 0.000 2.249 270 G HA2 -0.308 3.653 3.960 0.001 0.000 0.273 270 G HA3 -0.308 3.653 3.960 0.001 0.000 0.273 270 G C -0.022 174.871 174.900 -0.012 0.000 1.036 270 G CA 0.796 45.892 45.100 -0.006 0.000 0.824 270 G HN 0.851 nan 8.290 nan 0.000 0.504 271 T N -4.350 110.196 114.554 -0.013 0.000 2.858 271 T HA 0.749 5.099 4.350 0.001 0.000 0.285 271 T C 1.515 176.210 174.700 -0.007 0.000 1.052 271 T CA 0.656 62.748 62.100 -0.014 0.000 1.009 271 T CB 1.397 70.251 68.868 -0.024 0.000 1.241 271 T HN 0.948 nan 8.240 nan 0.000 0.542 272 S N -0.504 115.194 115.700 -0.004 0.000 2.461 272 S HA 0.082 4.553 4.470 0.001 0.000 0.228 272 S C 0.832 175.431 174.600 -0.002 0.000 1.005 272 S CA -0.076 58.123 58.200 -0.000 0.000 0.942 272 S CB -0.678 62.524 63.200 0.004 0.000 0.776 272 S HN 0.679 nan 8.310 nan 0.000 0.514 273 V N 3.800 123.713 119.914 -0.001 0.000 2.493 273 V HA 0.143 4.263 4.120 0.001 0.000 0.292 273 V C 0.818 176.899 176.094 -0.022 0.000 1.016 273 V CA -0.078 62.220 62.300 -0.003 0.000 1.097 273 V CB -0.446 31.381 31.823 0.008 0.000 0.947 273 V HN 0.404 nan 8.190 nan 0.000 0.479 274 R N 4.282 124.756 120.500 -0.043 0.000 2.615 274 R HA 0.557 4.897 4.340 0.001 0.000 0.270 274 R C -0.365 175.866 176.300 -0.114 0.000 1.081 274 R CA -0.457 55.604 56.100 -0.065 0.000 1.154 274 R CB 0.678 30.939 30.300 -0.066 0.000 1.063 274 R HN 0.598 nan 8.270 nan 0.000 0.519 275 M N 0.586 120.129 119.600 -0.095 0.000 2.268 275 M HA 0.371 4.852 4.480 0.001 0.000 0.344 275 M C 0.252 176.466 176.300 -0.143 0.000 1.106 275 M CA -0.304 54.933 55.300 -0.104 0.000 1.010 275 M CB 2.321 34.913 32.600 -0.014 0.000 1.649 275 M HN 0.703 nan 8.290 nan 0.000 0.443 276 G N 0.857 109.512 108.800 -0.241 0.000 2.630 276 G HA2 0.808 4.769 3.960 0.001 0.000 0.296 276 G HA3 0.808 4.769 3.960 0.001 0.000 0.296 276 G C -1.423 173.589 174.900 0.187 0.000 1.285 276 G CA -0.565 44.496 45.100 -0.065 0.000 0.958 276 G HN 0.538 nan 8.290 nan 0.000 0.479 277 T N 1.011 115.692 114.554 0.212 0.000 2.809 277 T HA 0.542 4.893 4.350 0.001 0.000 0.284 277 T C -0.319 174.365 174.700 -0.027 0.000 0.992 277 T CA -0.265 61.895 62.100 0.100 0.000 0.957 277 T CB 1.167 70.048 68.868 0.021 0.000 0.942 277 T HN 0.330 nan 8.240 nan 0.000 0.439 278 L N 2.804 123.965 121.223 -0.103 0.000 2.322 278 L HA 0.571 4.911 4.340 0.001 0.000 0.281 278 L C -0.357 176.524 176.870 0.017 0.000 1.014 278 L CA -0.935 53.742 54.840 -0.273 0.000 0.815 278 L CB 1.497 43.136 42.059 -0.700 0.000 1.247 278 L HN 0.541 nan 8.230 nan 0.000 0.421 279 D N 4.777 125.206 120.400 0.049 0.000 2.460 279 D HA 0.263 4.903 4.640 0.001 0.000 0.232 279 D C -1.744 174.765 176.300 0.348 0.000 1.079 279 D CA -1.960 52.156 54.000 0.193 0.000 0.864 279 D CB 1.613 42.509 40.800 0.160 0.000 1.048 279 D HN 0.193 nan 8.370 nan 0.000 0.523 280 P HA 0.039 nan 4.420 nan 0.000 0.245 280 P C 0.722 178.480 177.300 0.762 0.000 1.212 280 P CA 0.324 63.785 63.100 0.601 0.000 0.774 280 P CB 0.397 32.313 31.700 0.361 0.000 0.999 281 L N -2.229 119.265 121.223 0.451 0.000 2.966 281 L HA 0.379 4.720 4.340 0.001 0.000 0.262 281 L C 0.944 177.802 176.870 -0.020 0.000 1.165 281 L CA 0.097 54.972 54.840 0.058 0.000 0.978 281 L CB -0.366 41.671 42.059 -0.036 0.000 1.337 281 L HN -0.053 nan 8.230 nan 0.000 0.563 282 G N 2.031 111.053 108.800 0.369 0.000 2.352 282 G HA2 -0.324 3.636 3.960 0.001 0.000 0.283 282 G HA3 -0.324 3.636 3.960 0.001 0.000 0.283 282 G C 1.005 176.055 174.900 0.250 0.000 0.946 282 G CA 0.705 46.054 45.100 0.416 0.000 1.317 282 G HN 0.453 nan 8.290 nan 0.000 0.478 283 T N -1.510 113.137 114.554 0.155 0.000 2.821 283 T HA -0.180 4.170 4.350 0.001 0.000 0.267 283 T C 2.161 176.926 174.700 0.109 0.000 1.046 283 T CA 1.461 63.618 62.100 0.096 0.000 1.139 283 T CB -0.140 68.765 68.868 0.061 0.000 0.871 283 T HN 0.474 nan 8.240 nan 0.000 0.454 284 N N 1.989 120.755 118.700 0.110 0.000 2.036 284 N HA -0.063 4.677 4.740 0.001 0.000 0.195 284 N C 0.835 176.390 175.510 0.076 0.000 1.037 284 N CA 0.926 54.024 53.050 0.079 0.000 0.855 284 N CB -0.573 37.953 38.487 0.065 0.000 1.033 284 N HN 0.403 nan 8.380 nan 0.000 0.423 285 I N 1.792 122.419 120.570 0.095 0.000 2.648 285 I HA 0.031 4.202 4.170 0.001 0.000 0.284 285 I C 0.816 176.959 176.117 0.044 0.000 1.153 285 I CA -0.374 60.919 61.300 -0.010 0.000 1.426 285 I CB -0.237 37.619 38.000 -0.240 0.000 1.381 285 I HN -0.033 nan 8.210 nan 0.000 0.571 286 K N 5.755 126.154 120.400 -0.002 0.000 2.143 286 K HA 0.433 4.754 4.320 0.001 0.000 0.272 286 K C -0.448 176.189 176.600 0.062 0.000 1.001 286 K CA -0.487 55.833 56.287 0.055 0.000 0.915 286 K CB 0.703 33.221 32.500 0.029 0.000 1.047 286 K HN 0.467 nan 8.250 nan 0.000 0.458 287 L N 2.527 123.849 121.223 0.165 0.000 2.529 287 L HA 0.269 4.609 4.340 0.001 0.000 0.287 287 L C 0.862 177.790 176.870 0.097 0.000 1.241 287 L CA 1.195 56.152 54.840 0.194 0.000 0.857 287 L CB 0.132 42.285 42.059 0.157 0.000 1.113 287 L HN 0.915 nan 8.230 nan 0.000 0.504 288 G N 1.479 110.342 108.800 0.105 0.000 2.350 288 G HA2 -0.015 3.945 3.960 0.001 0.000 0.304 288 G HA3 -0.015 3.945 3.960 0.001 0.000 0.304 288 G C -0.178 174.776 174.900 0.091 0.000 1.421 288 G CA -0.342 44.802 45.100 0.073 0.000 0.934 288 G HN 0.552 nan 8.290 nan 0.000 0.632 289 K N -1.067 119.384 120.400 0.085 0.000 2.242 289 K HA -0.177 4.144 4.320 0.001 0.000 0.206 289 K C 1.939 178.635 176.600 0.161 0.000 1.045 289 K CA 2.678 59.035 56.287 0.116 0.000 0.930 289 K CB -0.130 32.425 32.500 0.090 0.000 0.726 289 K HN 0.697 nan 8.250 nan 0.000 0.462 290 T N -3.510 111.112 114.554 0.113 0.000 3.145 290 T HA 0.123 4.473 4.350 0.001 0.000 0.281 290 T C 1.235 175.971 174.700 0.060 0.000 1.003 290 T CA 0.081 62.244 62.100 0.106 0.000 0.901 290 T CB 0.584 69.484 68.868 0.053 0.000 1.112 290 T HN 0.128 nan 8.240 nan 0.000 0.535 291 S N 0.373 116.083 115.700 0.017 0.000 2.406 291 S HA -0.071 4.399 4.470 0.001 0.000 0.228 291 S C 1.646 176.096 174.600 -0.249 0.000 1.020 291 S CA 0.264 58.315 58.200 -0.248 0.000 0.965 291 S CB -0.932 61.981 63.200 -0.479 0.000 0.798 291 S HN 0.545 nan 8.310 nan 0.000 0.488 292 Y N 2.698 123.038 120.300 0.066 0.000 2.145 292 Y HA -0.167 4.384 4.550 0.000 0.000 0.286 292 Y C 2.673 178.737 175.900 0.272 0.000 1.145 292 Y CA 1.661 59.962 58.100 0.335 0.000 1.148 292 Y CB -0.579 38.224 38.460 0.571 0.000 0.981 292 Y HN 0.247 nan 8.280 nan 0.000 0.507 293 S N 0.162 115.943 115.700 0.136 0.000 2.359 293 S HA -0.245 4.225 4.470 0.001 0.000 0.224 293 S C 1.719 176.279 174.600 -0.067 0.000 1.035 293 S CA 1.782 59.983 58.200 0.002 0.000 1.018 293 S CB -0.345 62.871 63.200 0.026 0.000 0.876 293 S HN 0.563 nan 8.310 nan 0.000 0.448 294 E N -0.121 120.043 120.200 -0.061 0.000 2.204 294 E HA -0.127 4.223 4.350 0.001 0.000 0.195 294 E C 1.662 178.220 176.600 -0.071 0.000 0.990 294 E CA 0.915 57.267 56.400 -0.080 0.000 0.821 294 E CB -0.177 29.462 29.700 -0.103 0.000 0.750 294 E HN 0.631 nan 8.360 nan 0.000 0.477 295 F N 0.972 120.771 119.950 -0.253 0.000 2.098 295 F HA -0.127 4.400 4.527 0.000 0.000 0.294 295 F C 1.868 177.583 175.800 -0.143 0.000 1.107 295 F CA 1.016 58.910 58.000 -0.176 0.000 1.234 295 F CB 0.028 38.984 39.000 -0.074 0.000 1.002 295 F HN -0.100 nan 8.300 nan 0.000 0.472 296 L N -0.146 120.808 121.223 -0.447 0.000 2.079 296 L HA -0.232 4.108 4.340 0.001 0.000 0.210 296 L C 2.481 179.205 176.870 -0.243 0.000 1.081 296 L CA 1.310 55.917 54.840 -0.387 0.000 0.752 296 L CB -0.925 41.043 42.059 -0.152 0.000 0.896 296 L HN 0.201 nan 8.230 nan 0.000 0.433 297 S N -0.532 115.056 115.700 -0.186 0.000 2.338 297 S HA -0.275 4.195 4.470 0.001 0.000 0.218 297 S C 1.873 176.386 174.600 -0.145 0.000 1.032 297 S CA 1.450 59.568 58.200 -0.137 0.000 0.999 297 S CB -0.337 62.804 63.200 -0.098 0.000 0.905 297 S HN 0.446 nan 8.310 nan 0.000 0.439 298 Q N 0.490 120.204 119.800 -0.144 0.000 2.133 298 Q HA -0.210 4.130 4.340 0.001 0.000 0.208 298 Q C 2.168 178.056 176.000 -0.187 0.000 0.991 298 Q CA 1.486 57.214 55.803 -0.124 0.000 0.867 298 Q CB -0.294 28.405 28.738 -0.063 0.000 0.911 298 Q HN 0.398 nan 8.270 nan 0.000 0.417 299 L N 0.596 121.619 121.223 -0.334 0.000 2.046 299 L HA -0.100 4.241 4.340 0.001 0.000 0.208 299 L C 2.307 179.057 176.870 -0.199 0.000 1.077 299 L CA 2.209 56.799 54.840 -0.417 0.000 0.747 299 L CB -0.965 40.604 42.059 -0.818 0.000 0.896 299 L HN 0.308 nan 8.230 nan 0.000 0.432 300 A N -0.464 122.301 122.820 -0.092 0.000 1.908 300 A HA -0.243 4.077 4.320 0.001 0.000 0.218 300 A C 2.064 179.636 177.584 -0.021 0.000 1.181 300 A CA 1.991 54.035 52.037 0.012 0.000 0.627 300 A CB -0.817 18.127 19.000 -0.092 0.000 0.818 300 A HN 0.593 nan 8.150 nan 0.000 0.445 301 N N -0.165 118.496 118.700 -0.065 0.000 2.244 301 N HA -0.133 4.608 4.740 0.001 0.000 0.183 301 N C 1.848 177.326 175.510 -0.054 0.000 1.016 301 N CA 1.445 54.463 53.050 -0.054 0.000 0.866 301 N CB -0.411 38.042 38.487 -0.057 0.000 0.980 301 N HN 0.691 nan 8.380 nan 0.000 0.430 302 Q N -0.821 118.917 119.800 -0.104 0.000 2.123 302 Q HA -0.062 4.278 4.340 0.001 0.000 0.199 302 Q C 1.484 177.355 176.000 -0.215 0.000 0.966 302 Q CA 1.022 56.727 55.803 -0.163 0.000 0.845 302 Q CB -0.146 28.430 28.738 -0.269 0.000 0.907 302 Q HN 0.467 nan 8.270 nan 0.000 0.439 303 Y N 0.375 120.470 120.300 -0.342 0.000 2.133 303 Y HA -0.237 4.314 4.550 0.001 0.000 0.287 303 Y C 2.486 178.325 175.900 -0.103 0.000 1.134 303 Y CA 1.186 59.052 58.100 -0.391 0.000 1.133 303 Y CB -0.386 37.835 38.460 -0.398 0.000 0.987 303 Y HN 0.140 nan 8.280 nan 0.000 0.502 304 A N -1.002 121.866 122.820 0.079 0.000 1.883 304 A HA -0.253 4.067 4.320 0.001 0.000 0.217 304 A C 2.428 180.038 177.584 0.044 0.000 1.186 304 A CA 2.011 54.074 52.037 0.042 0.000 0.624 304 A CB -1.298 17.702 19.000 0.000 0.000 0.822 304 A HN 0.401 nan 8.150 nan 0.000 0.444 305 S N -1.693 114.027 115.700 0.033 0.000 2.402 305 S HA -0.213 4.257 4.470 0.001 0.000 0.233 305 S C 1.938 176.565 174.600 0.045 0.000 1.030 305 S CA 1.676 59.893 58.200 0.028 0.000 1.003 305 S CB -0.760 62.449 63.200 0.016 0.000 0.813 305 S HN 0.711 nan 8.310 nan 0.000 0.477 306 c N -0.000 118.656 118.600 0.093 0.000 2.524 306 c HA 0.381 4.952 4.570 0.001 0.000 0.284 306 c C 2.302 176.422 174.090 0.050 0.000 1.346 306 c CA 0.152 56.520 56.329 0.065 0.000 1.739 306 c CB -1.293 41.266 42.510 0.082 0.000 2.119 306 c HN 0.651 nan 8.230 nan 0.000 0.501 307 L N 0.643 121.924 121.223 0.098 0.000 2.270 307 L HA 0.112 4.452 4.340 0.001 0.000 0.210 307 L C 1.257 178.156 176.870 0.048 0.000 1.104 307 L CA 0.521 55.408 54.840 0.078 0.000 0.804 307 L CB -0.468 41.657 42.059 0.110 0.000 0.937 307 L HN 0.186 nan 8.230 nan 0.000 0.450 308 K N 1.119 121.541 120.400 0.037 0.000 2.484 308 K HA 0.313 4.633 4.320 0.001 0.000 0.280 308 K C 0.500 177.110 176.600 0.016 0.000 1.013 308 K CA 0.823 57.122 56.287 0.021 0.000 1.029 308 K CB 0.104 32.611 32.500 0.012 0.000 0.902 308 K HN 0.178 nan 8.250 nan 0.000 0.481 309 G N 3.099 111.907 108.800 0.013 0.000 2.796 309 G HA2 -0.191 3.769 3.960 0.001 0.000 0.571 309 G HA3 -0.191 3.769 3.960 0.001 0.000 0.571 309 G C -1.040 173.868 174.900 0.013 0.000 1.370 309 G CA -0.405 44.702 45.100 0.011 0.000 0.856 309 G HN 0.712 nan 8.290 nan 0.000 0.538 310 D N 0.000 120.406 120.400 0.011 0.000 6.856 310 D HA 0.000 4.640 4.640 0.001 0.000 0.175 310 D CA 0.000 54.007 54.000 0.012 0.000 0.868 310 D CB 0.000 40.806 40.800 0.011 0.000 0.688 310 D HN 0.000 nan 8.370 nan 0.000 0.683