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 3hkm_1_B DATA FIRST_RESID 5 DATA SEQUENCE RADGRNPNQL RPFSCTRNPL DRAHGSARWA QGDTIVLAAV YGPKPGTRKG DATA SEQUENCE ENPEKASIEV VWKPMTGQIG KQEKEYEMTL KRTLQSICLL TVHPNTTTSV DATA SEQUENCE ILQVVGNDGS LLPCAINACC AALVFAGIPL KHLAVAIGCG VLEDGEVILD DATA SEQUENCE TNKAEEQQLK SFAHLVFPNS RKXXXXXXXX XXXXXXXRGL ITSITHGVMS DATA SEQUENCE EEDYFSCIER GLAASSRISD FMRTTLQK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.317 176.300 0.029 0.000 0.893 5 R CA 0.000 56.119 56.100 0.031 0.000 0.921 5 R CB 0.000 30.324 30.300 0.040 0.000 0.687 6 A N 0.807 123.647 122.820 0.033 0.000 2.234 6 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 6 A C 0.401 178.001 177.584 0.025 0.000 1.167 6 A CA 2.161 54.216 52.037 0.029 0.000 0.698 6 A CB -0.777 18.243 19.000 0.033 0.000 0.779 6 A HN 0.611 nan 8.150 nan 0.000 0.475 7 D N -4.174 116.241 120.400 0.026 0.000 2.556 7 D HA 0.319 4.958 4.640 -0.002 0.000 0.237 7 D C 0.885 177.197 176.300 0.019 0.000 1.296 7 D CA 0.456 54.469 54.000 0.021 0.000 0.807 7 D CB -0.802 40.012 40.800 0.024 0.000 1.084 7 D HN 0.591 nan 8.370 nan 0.000 0.510 8 G N 0.932 109.744 108.800 0.019 0.000 2.168 8 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.257 8 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.257 8 G C 0.246 175.156 174.900 0.018 0.000 0.997 8 G CA 0.038 45.148 45.100 0.017 0.000 0.708 8 G HN 0.438 nan 8.290 nan 0.000 0.520 9 R N 0.065 120.578 120.500 0.023 0.000 2.641 9 R HA 0.355 4.693 4.340 -0.002 0.000 0.269 9 R C 0.931 177.246 176.300 0.025 0.000 1.074 9 R CA -0.111 56.004 56.100 0.026 0.000 1.133 9 R CB 0.344 30.664 30.300 0.034 0.000 1.029 9 R HN 0.504 nan 8.270 nan 0.000 0.488 10 N N 1.722 120.437 118.700 0.024 0.000 2.445 10 N HA 0.046 4.785 4.740 -0.002 0.000 0.264 10 N C -1.767 173.761 175.510 0.029 0.000 1.227 10 N CA -1.354 51.710 53.050 0.023 0.000 0.963 10 N CB 0.687 39.185 38.487 0.019 0.000 1.188 10 N HN 0.311 nan 8.380 nan 0.000 0.491 11 P HA -0.213 nan 4.420 nan 0.000 0.217 11 P C -0.068 177.254 177.300 0.036 0.000 1.162 11 P CA 1.675 64.793 63.100 0.031 0.000 0.901 11 P CB -0.046 31.668 31.700 0.024 0.000 0.793 12 N N -1.128 117.590 118.700 0.031 0.000 2.380 12 N HA 0.044 4.783 4.740 -0.002 0.000 0.255 12 N C -0.115 175.416 175.510 0.035 0.000 1.158 12 N CA -0.339 52.730 53.050 0.032 0.000 0.878 12 N CB -0.038 38.462 38.487 0.022 0.000 1.138 12 N HN 0.339 nan 8.380 nan 0.000 0.509 13 Q N 0.502 120.326 119.800 0.040 0.000 2.316 13 Q HA 0.384 4.722 4.340 -0.002 0.000 0.264 13 Q C -0.888 175.148 176.000 0.060 0.000 0.987 13 Q CA -1.021 54.810 55.803 0.047 0.000 0.852 13 Q CB 1.724 30.485 28.738 0.038 0.000 1.287 13 Q HN -0.031 nan 8.270 nan 0.000 0.448 14 L N 2.119 123.388 121.223 0.078 0.000 2.453 14 L HA 0.358 4.697 4.340 -0.002 0.000 0.261 14 L C 0.659 177.590 176.870 0.102 0.000 1.179 14 L CA -0.141 54.756 54.840 0.096 0.000 0.813 14 L CB 0.169 42.299 42.059 0.118 0.000 1.110 14 L HN 0.668 nan 8.230 nan 0.000 0.466 15 R N 1.197 121.758 120.500 0.102 0.000 2.738 15 R HA 0.250 4.589 4.340 -0.002 0.000 0.268 15 R C -2.132 174.229 176.300 0.102 0.000 1.062 15 R CA -1.141 55.008 56.100 0.081 0.000 1.158 15 R CB -0.488 29.854 30.300 0.070 0.000 1.046 15 R HN 0.415 nan 8.270 nan 0.000 0.493 16 P HA -0.024 nan 4.420 nan 0.000 0.264 16 P C -1.117 176.126 177.300 -0.095 0.000 1.193 16 P CA 0.275 63.318 63.100 -0.094 0.000 0.763 16 P CB 0.291 31.916 31.700 -0.125 0.000 0.810 17 F N -0.103 119.653 119.950 -0.323 0.000 2.556 17 F HA 0.851 5.378 4.527 -0.002 0.000 0.327 17 F C -0.087 175.308 175.800 -0.676 0.000 1.059 17 F CA -1.204 56.509 58.000 -0.479 0.000 0.953 17 F CB 1.363 40.067 39.000 -0.493 0.000 1.227 17 F HN 0.130 nan 8.300 nan 0.000 0.478 18 S N 0.778 116.163 115.700 -0.525 0.000 2.536 18 S HA 0.645 5.114 4.470 -0.002 0.000 0.271 18 S C -1.883 172.519 174.600 -0.331 0.000 1.134 18 S CA -0.579 57.405 58.200 -0.360 0.000 0.897 18 S CB 1.417 64.497 63.200 -0.199 0.000 1.094 18 S HN 1.080 nan 8.310 nan 0.000 0.473 19 C N 3.811 123.078 119.300 -0.055 0.000 2.607 19 C HA 0.678 5.137 4.460 -0.002 0.000 0.350 19 C C -0.223 174.827 174.990 0.100 0.000 1.101 19 C CA -0.208 58.853 59.018 0.073 0.000 1.282 19 C CB 0.349 28.228 27.740 0.231 0.000 1.825 19 C HN 0.871 nan 8.230 nan 0.000 0.460 20 T N 5.733 120.340 114.554 0.088 0.000 2.729 20 T HA 0.280 4.629 4.350 -0.002 0.000 0.296 20 T C 0.119 174.834 174.700 0.025 0.000 0.928 20 T CA 0.080 62.200 62.100 0.034 0.000 1.045 20 T CB 0.156 69.036 68.868 0.021 0.000 0.902 20 T HN 0.748 nan 8.240 nan 0.000 0.500 21 R N 3.792 124.218 120.500 -0.125 0.000 2.298 21 R HA 0.127 4.466 4.340 -0.002 0.000 0.310 21 R C -0.006 176.095 176.300 -0.332 0.000 1.068 21 R CA 0.018 55.853 56.100 -0.442 0.000 0.957 21 R CB -0.281 29.511 30.300 -0.847 0.000 1.003 21 R HN 0.874 nan 8.270 nan 0.000 0.454 22 N N 3.861 122.412 118.700 -0.247 0.000 2.738 22 N HA -0.129 4.610 4.740 -0.002 0.000 0.249 22 N C -1.958 173.505 175.510 -0.079 0.000 1.047 22 N CA 0.001 52.971 53.050 -0.133 0.000 0.707 22 N CB -0.254 38.125 38.487 -0.180 0.000 0.937 22 N HN 0.648 nan 8.380 nan 0.000 0.545 23 P HA -0.111 nan 4.420 nan 0.000 0.223 23 P C 0.313 177.603 177.300 -0.018 0.000 1.151 23 P CA 0.958 64.044 63.100 -0.023 0.000 0.787 23 P CB 0.387 32.089 31.700 0.003 0.000 0.788 24 L N 0.636 121.847 121.223 -0.019 0.000 2.326 24 L HA 0.201 4.540 4.340 -0.002 0.000 0.278 24 L C 1.630 178.484 176.870 -0.027 0.000 1.092 24 L CA -0.276 54.556 54.840 -0.012 0.000 0.810 24 L CB 0.736 42.791 42.059 -0.007 0.000 1.153 24 L HN -0.192 nan 8.230 nan 0.000 0.439 25 D N 1.122 121.517 120.400 -0.009 0.000 2.249 25 D HA -0.067 4.572 4.640 -0.002 0.000 0.205 25 D C 1.553 177.841 176.300 -0.021 0.000 0.962 25 D CA 0.999 54.988 54.000 -0.018 0.000 0.860 25 D CB 0.567 41.362 40.800 -0.008 0.000 0.955 25 D HN 0.316 nan 8.370 nan 0.000 0.505 26 R N -0.212 120.298 120.500 0.016 0.000 2.397 26 R HA 0.399 4.738 4.340 -0.002 0.000 0.241 26 R C -0.176 176.157 176.300 0.056 0.000 0.914 26 R CA -0.157 55.971 56.100 0.047 0.000 1.071 26 R CB 0.574 30.942 30.300 0.113 0.000 1.116 26 R HN -0.033 nan 8.270 nan 0.000 0.524 27 A N -0.791 121.963 122.820 -0.109 0.000 2.301 27 A HA 0.325 4.644 4.320 -0.002 0.000 0.312 27 A C 0.069 177.482 177.584 -0.285 0.000 1.182 27 A CA -0.435 51.327 52.037 -0.458 0.000 0.826 27 A CB 0.373 18.981 19.000 -0.655 0.000 1.134 27 A HN 0.381 nan 8.150 nan 0.000 0.501 28 H N 1.548 120.490 119.070 -0.213 0.000 2.422 28 H HA 0.117 4.672 4.556 -0.002 0.000 0.298 28 H C 1.242 176.529 175.328 -0.069 0.000 1.098 28 H CA 2.057 58.049 56.048 -0.092 0.000 1.315 28 H CB 0.341 30.066 29.762 -0.061 0.000 1.382 28 H HN 0.803 nan 8.280 nan 0.000 0.523 29 G N -1.555 107.251 108.800 0.010 0.000 2.720 29 G HA2 0.519 4.478 3.960 -0.002 0.000 0.295 29 G HA3 0.519 4.478 3.960 -0.002 0.000 0.295 29 G C -1.354 173.559 174.900 0.021 0.000 1.437 29 G CA -0.187 44.956 45.100 0.072 0.000 0.886 29 G HN 0.312 nan 8.290 nan 0.000 0.509 30 S N -1.348 114.432 115.700 0.134 0.000 2.587 30 S HA 0.901 5.370 4.470 -0.002 0.000 0.269 30 S C -0.881 173.879 174.600 0.267 0.000 1.154 30 S CA -0.281 57.989 58.200 0.115 0.000 0.824 30 S CB 1.607 64.807 63.200 -0.001 0.000 1.118 30 S HN 2.430 nan 8.310 nan 0.000 0.462 31 A N 1.116 124.076 122.820 0.234 0.000 2.456 31 A HA 0.763 5.082 4.320 -0.002 0.000 0.288 31 A C -0.688 177.040 177.584 0.240 0.000 1.042 31 A CA -0.643 51.594 52.037 0.334 0.000 0.738 31 A CB 1.330 20.616 19.000 0.477 0.000 1.266 31 A HN 0.846 nan 8.150 nan 0.000 0.407 32 R N 3.234 123.855 120.500 0.201 0.000 2.235 32 R HA 0.227 4.566 4.340 -0.002 0.000 0.338 32 R C -1.145 175.298 176.300 0.238 0.000 1.087 32 R CA -0.277 55.924 56.100 0.168 0.000 0.948 32 R CB 0.438 30.794 30.300 0.094 0.000 1.099 32 R HN 0.747 nan 8.270 nan 0.000 0.483 33 W N 4.681 126.027 121.300 0.077 0.000 2.429 33 W HA 0.574 5.233 4.660 -0.001 0.000 0.314 33 W C -1.681 174.877 176.519 0.064 0.000 1.062 33 W CA -0.772 56.633 57.345 0.101 0.000 1.211 33 W CB 1.627 31.140 29.460 0.088 0.000 1.305 33 W HN 0.608 nan 8.180 nan 0.000 0.476 34 A N 5.185 128.004 122.820 -0.002 0.000 2.371 34 A HA 0.588 4.907 4.320 -0.002 0.000 0.311 34 A C -1.132 176.475 177.584 0.039 0.000 1.068 34 A CA -0.590 51.485 52.037 0.065 0.000 0.744 34 A CB 1.663 20.667 19.000 0.007 0.000 1.239 34 A HN 0.625 nan 8.150 nan 0.000 0.435 35 Q N 1.676 121.565 119.800 0.148 0.000 2.523 35 Q HA 0.486 4.825 4.340 -0.002 0.000 0.251 35 Q C 0.801 176.853 176.000 0.087 0.000 1.033 35 Q CA 0.367 56.255 55.803 0.142 0.000 0.746 35 Q CB 1.523 30.377 28.738 0.194 0.000 1.189 35 Q HN 1.717 nan 8.270 nan 0.000 0.508 36 G N 2.318 111.148 108.800 0.050 0.000 2.561 36 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.289 36 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.289 36 G C 0.153 175.073 174.900 0.034 0.000 1.169 36 G CA 0.280 45.400 45.100 0.033 0.000 0.980 36 G HN 0.621 nan 8.290 nan 0.000 0.550 37 D N 1.350 121.773 120.400 0.037 0.000 2.340 37 D HA 0.226 4.864 4.640 -0.002 0.000 0.217 37 D C 0.794 177.122 176.300 0.046 0.000 1.081 37 D CA 0.849 54.870 54.000 0.035 0.000 0.842 37 D CB 0.135 40.953 40.800 0.030 0.000 0.934 37 D HN 0.309 nan 8.370 nan 0.000 0.511 38 T N 1.717 116.306 114.554 0.058 0.000 2.728 38 T HA 0.384 4.733 4.350 -0.002 0.000 0.296 38 T C 0.006 174.759 174.700 0.088 0.000 0.940 38 T CA -0.342 61.800 62.100 0.069 0.000 1.013 38 T CB 0.998 69.908 68.868 0.070 0.000 0.912 38 T HN -0.035 nan 8.240 nan 0.000 0.484 39 I N 4.227 124.843 120.570 0.076 0.000 2.647 39 I HA 0.792 4.961 4.170 -0.002 0.000 0.295 39 I C -1.323 174.831 176.117 0.063 0.000 1.078 39 I CA -0.959 60.391 61.300 0.085 0.000 1.048 39 I CB 1.902 39.938 38.000 0.060 0.000 1.239 39 I HN 0.408 nan 8.210 nan 0.000 0.421 40 V N 7.340 127.300 119.914 0.078 0.000 2.971 40 V HA 0.592 4.711 4.120 -0.002 0.000 0.309 40 V C -1.596 174.516 176.094 0.031 0.000 1.130 40 V CA -0.704 61.599 62.300 0.004 0.000 0.964 40 V CB 2.341 34.134 31.823 -0.050 0.000 1.029 40 V HN 0.776 nan 8.190 nan 0.000 0.427 41 L N 5.412 126.621 121.223 -0.023 0.000 2.319 41 L HA 0.930 5.269 4.340 -0.002 0.000 0.281 41 L C -0.038 176.815 176.870 -0.028 0.000 1.005 41 L CA 0.069 54.914 54.840 0.008 0.000 0.828 41 L CB 1.232 43.299 42.059 0.012 0.000 1.227 41 L HN 0.763 nan 8.230 nan 0.000 0.415 42 A N 4.516 127.337 122.820 0.003 0.000 2.292 42 A HA 0.916 5.235 4.320 -0.002 0.000 0.319 42 A C -0.481 177.104 177.584 0.001 0.000 1.206 42 A CA -0.018 52.005 52.037 -0.022 0.000 0.835 42 A CB 0.975 19.952 19.000 -0.038 0.000 1.164 42 A HN 1.070 nan 8.150 nan 0.000 0.505 43 A N 2.167 124.982 122.820 -0.009 0.000 2.343 43 A HA 0.653 4.972 4.320 -0.002 0.000 0.308 43 A C -0.957 176.551 177.584 -0.126 0.000 1.092 43 A CA -0.423 51.565 52.037 -0.081 0.000 0.751 43 A CB 1.296 20.285 19.000 -0.018 0.000 1.203 43 A HN 1.026 nan 8.150 nan 0.000 0.452 44 V N 3.113 122.877 119.914 -0.250 0.000 2.384 44 V HA 0.317 4.436 4.120 -0.002 0.000 0.287 44 V C -1.332 174.588 176.094 -0.289 0.000 1.020 44 V CA -0.271 61.940 62.300 -0.148 0.000 0.850 44 V CB 0.822 32.614 31.823 -0.051 0.000 0.987 44 V HN 0.759 nan 8.190 nan 0.000 0.436 45 Y N 3.352 123.718 120.300 0.111 0.000 2.504 45 Y HA 0.561 5.109 4.550 -0.002 0.000 0.339 45 Y C 1.283 177.264 175.900 0.135 0.000 0.974 45 Y CA -0.346 57.873 58.100 0.200 0.000 1.232 45 Y CB 1.098 39.632 38.460 0.124 0.000 1.108 45 Y HN 0.784 nan 8.280 nan 0.000 0.509 46 G N 3.896 112.787 108.800 0.151 0.000 3.077 46 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.259 46 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.259 46 G C -2.513 172.213 174.900 -0.291 0.000 1.268 46 G CA -1.057 43.737 45.100 -0.511 0.000 0.944 46 G HN 0.396 nan 8.290 nan 0.000 0.632 47 P HA 0.189 nan 4.420 nan 0.000 0.263 47 P C -0.391 176.825 177.300 -0.139 0.000 1.345 47 P CA -0.060 62.928 63.100 -0.188 0.000 1.119 47 P CB -0.223 31.313 31.700 -0.273 0.000 1.363 48 K N 4.065 124.432 120.400 -0.055 0.000 2.298 48 K HA 0.421 4.740 4.320 -0.002 0.000 0.280 48 K C -2.609 173.987 176.600 -0.007 0.000 1.032 48 K CA -2.233 54.047 56.287 -0.011 0.000 0.958 48 K CB -0.394 32.123 32.500 0.029 0.000 0.978 48 K HN 0.129 nan 8.250 nan 0.000 0.472 49 P HA 0.141 nan 4.420 nan 0.000 0.267 49 P C -0.224 177.084 177.300 0.012 0.000 1.205 49 P CA 0.600 63.705 63.100 0.008 0.000 0.765 49 P CB 0.845 32.551 31.700 0.011 0.000 0.828 50 G N 0.658 109.467 108.800 0.014 0.000 2.484 50 G HA2 0.190 4.149 3.960 -0.002 0.000 0.685 50 G HA3 0.190 4.149 3.960 -0.002 0.000 0.685 50 G C -0.906 174.003 174.900 0.014 0.000 1.294 50 G CA -0.398 44.711 45.100 0.014 0.000 0.879 50 G HN 0.669 nan 8.290 nan 0.000 0.646 51 T N 0.002 114.564 114.554 0.013 0.000 2.927 51 T HA 0.792 5.140 4.350 -0.002 0.000 0.286 51 T C 0.329 175.036 174.700 0.012 0.000 1.040 51 T CA -0.616 61.492 62.100 0.013 0.000 1.010 51 T CB 1.258 70.133 68.868 0.013 0.000 1.177 51 T HN 0.658 nan 8.240 nan 0.000 0.546 52 R N 1.404 121.911 120.500 0.012 0.000 2.573 52 R HA 0.392 4.730 4.340 -0.002 0.000 0.272 52 R C -0.418 175.887 176.300 0.009 0.000 1.009 52 R CA -0.951 55.156 56.100 0.011 0.000 1.059 52 R CB 0.782 31.089 30.300 0.013 0.000 1.112 52 R HN 0.525 nan 8.270 nan 0.000 0.517 53 K N 0.624 121.029 120.400 0.008 0.000 2.366 53 K HA 0.060 4.379 4.320 -0.002 0.000 0.279 53 K C 0.709 177.314 176.600 0.007 0.000 1.098 53 K CA 1.325 57.617 56.287 0.007 0.000 1.087 53 K CB -0.608 31.896 32.500 0.006 0.000 0.901 53 K HN 0.816 nan 8.250 nan 0.000 0.463 54 G N 3.037 111.842 108.800 0.007 0.000 2.229 54 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.189 54 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.189 54 G C -0.426 174.478 174.900 0.007 0.000 1.000 54 G CA -0.297 44.807 45.100 0.007 0.000 0.663 54 G HN 0.533 nan 8.290 nan 0.000 0.493 55 E N 0.517 120.722 120.200 0.008 0.000 2.227 55 E HA 0.313 4.662 4.350 -0.002 0.000 0.268 55 E C -0.250 176.355 176.600 0.008 0.000 0.990 55 E CA -0.970 55.435 56.400 0.009 0.000 0.856 55 E CB 0.837 30.543 29.700 0.011 0.000 1.159 55 E HN 0.340 nan 8.360 nan 0.000 0.401 56 N N 2.102 120.806 118.700 0.008 0.000 2.420 56 N HA 0.070 4.809 4.740 -0.002 0.000 0.262 56 N C -1.837 173.678 175.510 0.008 0.000 1.144 56 N CA -1.345 51.710 53.050 0.007 0.000 0.952 56 N CB 0.762 39.252 38.487 0.006 0.000 1.081 56 N HN -0.013 nan 8.380 nan 0.000 0.480 57 P HA 0.046 nan 4.420 nan 0.000 0.245 57 P C 0.191 177.496 177.300 0.009 0.000 1.212 57 P CA 0.453 63.559 63.100 0.010 0.000 0.774 57 P CB 0.343 32.048 31.700 0.009 0.000 0.999 58 E N 0.632 120.836 120.200 0.006 0.000 2.489 58 E HA -0.014 4.335 4.350 -0.002 0.000 0.193 58 E C 0.578 177.179 176.600 0.002 0.000 1.057 58 E CA 0.324 56.725 56.400 0.003 0.000 0.866 58 E CB -0.077 29.624 29.700 0.001 0.000 0.916 58 E HN 0.290 nan 8.360 nan 0.000 0.500 59 K N -2.092 118.311 120.400 0.006 0.000 2.430 59 K HA 0.738 5.057 4.320 -0.002 0.000 0.268 59 K C -0.942 175.668 176.600 0.017 0.000 1.043 59 K CA -0.973 55.318 56.287 0.006 0.000 0.899 59 K CB 0.908 33.410 32.500 0.003 0.000 1.472 59 K HN -0.119 nan 8.250 nan 0.000 0.451 60 A N 0.907 123.740 122.820 0.022 0.000 2.340 60 A HA 0.495 4.814 4.320 -0.002 0.000 0.268 60 A C -0.558 177.039 177.584 0.022 0.000 1.100 60 A CA -0.521 51.536 52.037 0.033 0.000 0.803 60 A CB 0.534 19.566 19.000 0.053 0.000 1.043 60 A HN 0.579 nan 8.150 nan 0.000 0.488 61 S N 0.543 116.256 115.700 0.021 0.000 2.509 61 S HA 0.636 5.105 4.470 -0.002 0.000 0.297 61 S C -0.436 174.176 174.600 0.020 0.000 1.118 61 S CA -0.272 57.939 58.200 0.019 0.000 1.074 61 S CB 0.826 64.037 63.200 0.019 0.000 1.038 61 S HN 0.511 nan 8.310 nan 0.000 0.498 62 I N 2.544 123.127 120.570 0.021 0.000 2.406 62 I HA 0.403 4.572 4.170 -0.002 0.000 0.290 62 I C -0.091 176.046 176.117 0.034 0.000 0.999 62 I CA -0.535 60.781 61.300 0.025 0.000 1.124 62 I CB 1.619 39.631 38.000 0.020 0.000 1.289 62 I HN 0.539 nan 8.210 nan 0.000 0.441 63 E N 5.140 125.365 120.200 0.043 0.000 2.212 63 E HA 0.742 5.091 4.350 -0.002 0.000 0.270 63 E C -1.267 175.371 176.600 0.065 0.000 0.956 63 E CA -0.941 55.489 56.400 0.050 0.000 0.825 63 E CB 3.131 32.861 29.700 0.049 0.000 1.167 63 E HN 0.227 nan 8.360 nan 0.000 0.400 64 V N 1.575 121.534 119.914 0.075 0.000 2.733 64 V HA 0.358 4.477 4.120 -0.002 0.000 0.306 64 V C -0.796 175.368 176.094 0.115 0.000 1.084 64 V CA -0.897 61.462 62.300 0.098 0.000 0.905 64 V CB 1.928 33.819 31.823 0.115 0.000 1.010 64 V HN 0.553 nan 8.190 nan 0.000 0.424 65 V N 1.186 121.173 119.914 0.123 0.000 2.656 65 V HA 0.707 4.826 4.120 -0.002 0.000 0.307 65 V C -1.249 174.960 176.094 0.191 0.000 1.051 65 V CA -0.566 61.822 62.300 0.147 0.000 0.893 65 V CB 2.164 34.047 31.823 0.099 0.000 0.999 65 V HN 0.961 nan 8.190 nan 0.000 0.426 66 W N 5.301 126.629 121.300 0.046 0.000 2.314 66 W HA 0.559 5.218 4.660 -0.001 0.000 0.310 66 W C -0.735 175.812 176.519 0.048 0.000 1.075 66 W CA -0.769 56.609 57.345 0.054 0.000 1.253 66 W CB 1.832 31.333 29.460 0.068 0.000 1.238 66 W HN 0.690 nan 8.180 nan 0.000 0.440 67 K N 8.358 128.771 120.400 0.021 0.000 2.263 67 K HA 0.290 4.609 4.320 -0.002 0.000 0.272 67 K C -2.127 174.522 176.600 0.081 0.000 1.033 67 K CA -1.547 54.787 56.287 0.079 0.000 0.884 67 K CB 1.843 34.352 32.500 0.015 0.000 1.107 67 K HN 0.187 nan 8.250 nan 0.000 0.460 68 P HA 0.025 nan 4.420 nan 0.000 0.273 68 P C 0.606 177.976 177.300 0.115 0.000 1.250 68 P CA -0.182 63.059 63.100 0.233 0.000 0.793 68 P CB 0.716 32.543 31.700 0.211 0.000 1.011 69 M N -0.430 119.235 119.600 0.107 0.000 2.065 69 M HA -0.079 4.400 4.480 -0.002 0.000 0.259 69 M C 0.992 177.325 176.300 0.055 0.000 1.069 69 M CA 2.169 57.509 55.300 0.066 0.000 1.110 69 M CB -0.942 31.698 32.600 0.066 0.000 1.328 69 M HN 0.489 nan 8.290 nan 0.000 0.405 70 T N -2.459 112.130 114.554 0.059 0.000 2.903 70 T HA 0.695 5.044 4.350 -0.002 0.000 0.299 70 T C 0.139 174.867 174.700 0.047 0.000 1.093 70 T CA -0.370 61.757 62.100 0.046 0.000 1.002 70 T CB 2.188 71.078 68.868 0.035 0.000 1.127 70 T HN 0.608 nan 8.240 nan 0.000 0.488 71 G N 1.565 110.388 108.800 0.039 0.000 2.512 71 G HA2 0.019 3.978 3.960 -0.002 0.000 0.240 71 G HA3 0.019 3.978 3.960 -0.002 0.000 0.240 71 G C -0.588 174.336 174.900 0.041 0.000 1.246 71 G CA 0.046 45.166 45.100 0.034 0.000 0.919 71 G HN 1.266 nan 8.290 nan 0.000 0.577 72 Q N 0.309 120.131 119.800 0.035 0.000 2.214 72 Q HA 0.692 5.031 4.340 -0.002 0.000 0.251 72 Q C 0.372 176.398 176.000 0.044 0.000 0.936 72 Q CA -0.949 54.876 55.803 0.037 0.000 0.894 72 Q CB 2.029 30.781 28.738 0.023 0.000 1.252 72 Q HN 1.101 nan 8.270 nan 0.000 0.448 73 I N 1.178 121.780 120.570 0.053 0.000 2.754 73 I HA 0.224 4.393 4.170 -0.002 0.000 0.285 73 I C 0.564 176.678 176.117 -0.005 0.000 1.166 73 I CA 0.341 61.674 61.300 0.054 0.000 1.417 73 I CB 0.739 38.786 38.000 0.078 0.000 1.382 73 I HN 0.863 nan 8.210 nan 0.000 0.588 74 G N 4.162 112.937 108.800 -0.042 0.000 2.563 74 G HA2 0.128 4.087 3.960 -0.002 0.000 0.283 74 G HA3 0.128 4.087 3.960 -0.002 0.000 0.283 74 G C 0.206 175.025 174.900 -0.136 0.000 1.309 74 G CA -0.368 44.680 45.100 -0.087 0.000 1.022 74 G HN 0.643 nan 8.290 nan 0.000 0.501 75 K N -1.328 118.985 120.400 -0.146 0.000 2.361 75 K HA 0.110 4.429 4.320 -0.002 0.000 0.194 75 K C 2.139 178.595 176.600 -0.239 0.000 1.032 75 K CA 0.650 56.843 56.287 -0.157 0.000 1.048 75 K CB 0.247 32.684 32.500 -0.106 0.000 0.842 75 K HN 0.424 nan 8.250 nan 0.000 0.526 76 Q N 0.831 120.441 119.800 -0.317 0.000 2.123 76 Q HA 0.053 4.392 4.340 -0.002 0.000 0.196 76 Q C 1.265 176.710 176.000 -0.925 0.000 0.958 76 Q CA 1.626 57.112 55.803 -0.527 0.000 0.841 76 Q CB 0.169 28.616 28.738 -0.485 0.000 0.915 76 Q HN 0.378 nan 8.270 nan 0.000 0.455 77 E N -0.500 119.250 120.200 -0.750 0.000 2.216 77 E HA -0.101 4.247 4.350 -0.002 0.000 0.192 77 E C 1.554 177.697 176.600 -0.762 0.000 0.988 77 E CA 0.384 56.235 56.400 -0.916 0.000 0.834 77 E CB 0.163 29.533 29.700 -0.549 0.000 0.772 77 E HN 0.033 nan 8.360 nan 0.000 0.479 78 K N 1.357 121.505 120.400 -0.420 0.000 2.217 78 K HA -0.088 4.231 4.320 -0.002 0.000 0.202 78 K C 1.604 178.076 176.600 -0.215 0.000 1.051 78 K CA 0.936 57.079 56.287 -0.241 0.000 0.952 78 K CB 0.117 32.534 32.500 -0.137 0.000 0.736 78 K HN 0.170 nan 8.250 nan 0.000 0.453 79 E N -0.776 119.262 120.200 -0.270 0.000 2.028 79 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 79 E C 1.833 178.377 176.600 -0.093 0.000 0.988 79 E CA 0.944 57.245 56.400 -0.165 0.000 0.799 79 E CB -0.177 29.425 29.700 -0.164 0.000 0.755 79 E HN 0.205 nan 8.360 nan 0.000 0.447 80 Y N 1.305 121.393 120.300 -0.353 0.000 2.181 80 Y HA -0.244 4.305 4.550 -0.002 0.000 0.284 80 Y C 2.239 177.931 175.900 -0.346 0.000 1.179 80 Y CA 1.177 58.994 58.100 -0.471 0.000 1.179 80 Y CB -0.746 37.054 38.460 -1.099 0.000 0.973 80 Y HN 0.188 nan 8.280 nan 0.000 0.519 81 E N -0.354 119.734 120.200 -0.186 0.000 2.106 81 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 81 E C 2.011 178.669 176.600 0.096 0.000 0.984 81 E CA 1.038 57.494 56.400 0.094 0.000 0.806 81 E CB -0.126 29.635 29.700 0.102 0.000 0.750 81 E HN 0.432 nan 8.360 nan 0.000 0.458 82 M N -0.366 119.253 119.600 0.032 0.000 2.447 82 M HA -0.043 4.436 4.480 -0.002 0.000 0.264 82 M C 2.029 178.356 176.300 0.044 0.000 1.095 82 M CA 0.876 56.198 55.300 0.036 0.000 1.125 82 M CB 0.330 32.936 32.600 0.011 0.000 1.389 82 M HN 0.011 nan 8.290 nan 0.000 0.459 83 T N 0.934 115.520 114.554 0.053 0.000 2.904 83 T HA -0.071 4.278 4.350 -0.002 0.000 0.267 83 T C 1.638 176.380 174.700 0.070 0.000 1.059 83 T CA 0.862 62.999 62.100 0.061 0.000 1.137 83 T CB -0.067 68.851 68.868 0.083 0.000 0.879 83 T HN 0.203 nan 8.240 nan 0.000 0.467 84 L N 1.299 122.587 121.223 0.108 0.000 2.072 84 L HA 0.088 4.427 4.340 -0.002 0.000 0.205 84 L C 2.125 179.050 176.870 0.091 0.000 1.079 84 L CA 1.738 56.655 54.840 0.129 0.000 0.752 84 L CB -0.509 41.705 42.059 0.258 0.000 0.906 84 L HN 0.062 nan 8.230 nan 0.000 0.436 85 K N -0.590 119.864 120.400 0.091 0.000 2.001 85 K HA -0.211 4.107 4.320 -0.002 0.000 0.214 85 K C 2.142 178.768 176.600 0.043 0.000 1.050 85 K CA 2.077 58.403 56.287 0.065 0.000 0.934 85 K CB -0.343 32.193 32.500 0.059 0.000 0.718 85 K HN 0.301 nan 8.250 nan 0.000 0.443 86 R N 0.364 120.887 120.500 0.039 0.000 2.094 86 R HA -0.125 4.214 4.340 -0.002 0.000 0.239 86 R C 2.550 178.866 176.300 0.025 0.000 1.137 86 R CA 1.992 58.108 56.100 0.028 0.000 0.943 86 R CB -0.844 29.471 30.300 0.025 0.000 0.850 86 R HN 0.245 nan 8.270 nan 0.000 0.433 87 T N 1.782 116.353 114.554 0.028 0.000 2.699 87 T HA -0.127 4.222 4.350 -0.002 0.000 0.268 87 T C 1.870 176.580 174.700 0.016 0.000 1.036 87 T CA 1.299 63.412 62.100 0.022 0.000 1.147 87 T CB -0.163 68.715 68.868 0.017 0.000 0.862 87 T HN 0.157 nan 8.240 nan 0.000 0.446 88 L N 0.401 121.633 121.223 0.014 0.000 2.179 88 L HA -0.019 4.319 4.340 -0.002 0.000 0.208 88 L C 2.759 179.628 176.870 -0.002 0.000 1.096 88 L CA 1.019 55.860 54.840 0.002 0.000 0.779 88 L CB -0.529 41.534 42.059 0.006 0.000 0.922 88 L HN 0.286 nan 8.230 nan 0.000 0.443 89 Q N -0.553 119.252 119.800 0.008 0.000 2.230 89 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 89 Q C 2.346 178.343 176.000 -0.005 0.000 0.963 89 Q CA 1.399 57.204 55.803 0.003 0.000 0.866 89 Q CB 0.058 28.803 28.738 0.011 0.000 0.931 89 Q HN 0.392 nan 8.270 nan 0.000 0.452 90 S N 0.938 116.639 115.700 0.002 0.000 2.414 90 S HA -0.035 4.434 4.470 -0.002 0.000 0.227 90 S C 1.958 176.542 174.600 -0.027 0.000 1.022 90 S CA 0.795 58.998 58.200 0.006 0.000 0.958 90 S CB -0.074 63.148 63.200 0.035 0.000 0.797 90 S HN 0.511 nan 8.310 nan 0.000 0.493 91 I N -1.410 119.137 120.570 -0.038 0.000 3.419 91 I HA 0.228 4.397 4.170 -0.002 0.000 0.286 91 I C 0.093 176.114 176.117 -0.161 0.000 1.268 91 I CA -0.126 61.099 61.300 -0.124 0.000 1.414 91 I CB -0.342 37.640 38.000 -0.031 0.000 1.074 91 I HN 0.073 nan 8.210 nan 0.000 0.457 92 C N 2.428 121.674 119.300 -0.091 0.000 2.452 92 C HA 0.440 4.899 4.460 -0.002 0.000 0.379 92 C C 0.353 175.300 174.990 -0.073 0.000 1.275 92 C CA -0.628 58.347 59.018 -0.071 0.000 2.056 92 C CB 0.774 28.494 27.740 -0.034 0.000 2.506 92 C HN 0.437 nan 8.230 nan 0.000 0.560 93 L N 5.122 126.305 121.223 -0.067 0.000 2.363 93 L HA 0.273 4.612 4.340 -0.002 0.000 0.286 93 L C 0.444 177.297 176.870 -0.030 0.000 1.106 93 L CA 0.509 55.315 54.840 -0.056 0.000 0.859 93 L CB -0.147 41.876 42.059 -0.059 0.000 1.223 93 L HN 0.686 nan 8.230 nan 0.000 0.446 94 L N 3.602 124.809 121.223 -0.026 0.000 2.611 94 L HA 0.085 4.424 4.340 -0.002 0.000 0.229 94 L C 1.410 178.270 176.870 -0.015 0.000 1.137 94 L CA 0.579 55.413 54.840 -0.009 0.000 0.901 94 L CB -0.640 41.415 42.059 -0.006 0.000 1.098 94 L HN 0.798 nan 8.230 nan 0.000 0.456 95 T N -5.429 109.103 114.554 -0.035 0.000 3.044 95 T HA 0.059 4.408 4.350 -0.002 0.000 0.250 95 T C 1.628 176.274 174.700 -0.090 0.000 1.081 95 T CA 0.100 62.171 62.100 -0.048 0.000 1.040 95 T CB 0.138 68.978 68.868 -0.046 0.000 0.962 95 T HN 0.039 nan 8.240 nan 0.000 0.506 96 V N 1.109 120.941 119.914 -0.136 0.000 2.488 96 V HA 0.034 4.153 4.120 -0.002 0.000 0.246 96 V C 0.922 176.694 176.094 -0.537 0.000 1.046 96 V CA 0.864 62.966 62.300 -0.330 0.000 1.053 96 V CB -0.536 31.068 31.823 -0.366 0.000 0.679 96 V HN 0.630 nan 8.190 nan 0.000 0.458 97 H N -0.576 118.482 119.070 -0.019 0.000 2.380 97 H HA 0.345 4.899 4.556 -0.002 0.000 0.231 97 H C -2.678 172.642 175.328 -0.015 0.000 1.415 97 H CA -2.139 53.898 56.048 -0.018 0.000 1.433 97 H CB 0.565 30.312 29.762 -0.025 0.000 1.544 97 H HN 0.332 nan 8.280 nan 0.000 0.503 98 P HA -0.076 nan 4.420 nan 0.000 0.268 98 P C 0.621 177.945 177.300 0.040 0.000 1.208 98 P CA 0.247 63.366 63.100 0.032 0.000 0.777 98 P CB 0.616 32.322 31.700 0.010 0.000 0.875 99 N N -0.650 118.067 118.700 0.028 0.000 2.696 99 N HA -0.184 4.555 4.740 -0.002 0.000 0.256 99 N C -1.283 174.244 175.510 0.028 0.000 1.031 99 N CA 0.370 53.435 53.050 0.025 0.000 0.730 99 N CB -0.758 37.741 38.487 0.021 0.000 0.894 99 N HN 0.387 nan 8.380 nan 0.000 0.544 100 T N 0.944 115.516 114.554 0.029 0.000 3.041 100 T HA 0.286 4.635 4.350 -0.002 0.000 0.321 100 T C -0.944 173.765 174.700 0.016 0.000 1.184 100 T CA -0.278 61.836 62.100 0.023 0.000 1.050 100 T CB 1.773 70.666 68.868 0.042 0.000 1.159 100 T HN 0.120 nan 8.240 nan 0.000 0.469 101 T N 3.186 117.745 114.554 0.009 0.000 2.791 101 T HA 0.545 4.893 4.350 -0.002 0.000 0.288 101 T C -0.353 174.355 174.700 0.014 0.000 0.999 101 T CA -0.475 61.634 62.100 0.015 0.000 0.952 101 T CB 1.203 70.083 68.868 0.020 0.000 0.938 101 T HN 0.500 nan 8.240 nan 0.000 0.444 102 T N 3.155 117.719 114.554 0.017 0.000 2.771 102 T HA 0.478 4.827 4.350 -0.002 0.000 0.281 102 T C -0.036 174.698 174.700 0.057 0.000 0.982 102 T CA -0.611 61.503 62.100 0.023 0.000 0.978 102 T CB 0.948 69.813 68.868 -0.005 0.000 0.930 102 T HN 0.457 nan 8.240 nan 0.000 0.447 103 S N 2.369 118.133 115.700 0.107 0.000 2.451 103 S HA 0.610 5.079 4.470 -0.002 0.000 0.301 103 S C -0.230 174.470 174.600 0.167 0.000 1.116 103 S CA -0.790 57.489 58.200 0.131 0.000 1.093 103 S CB 1.212 64.498 63.200 0.143 0.000 1.017 103 S HN 0.500 nan 8.310 nan 0.000 0.482 104 V N 4.340 124.326 119.914 0.120 0.000 2.448 104 V HA 0.502 4.621 4.120 -0.002 0.000 0.295 104 V C -0.535 175.620 176.094 0.102 0.000 1.025 104 V CA -0.597 61.764 62.300 0.100 0.000 0.859 104 V CB 1.209 33.061 31.823 0.048 0.000 0.988 104 V HN 0.803 nan 8.190 nan 0.000 0.431 105 I N 5.585 126.223 120.570 0.112 0.000 2.382 105 I HA 0.373 4.542 4.170 -0.002 0.000 0.286 105 I C -0.678 175.430 176.117 -0.014 0.000 1.002 105 I CA -0.507 60.840 61.300 0.077 0.000 1.135 105 I CB 1.745 39.828 38.000 0.139 0.000 1.288 105 I HN 0.325 nan 8.210 nan 0.000 0.448 106 L N 6.805 127.962 121.223 -0.111 0.000 2.264 106 L HA 0.408 4.746 4.340 -0.002 0.000 0.287 106 L C -0.443 176.188 176.870 -0.398 0.000 1.039 106 L CA -0.345 54.311 54.840 -0.307 0.000 0.829 106 L CB 1.200 42.941 42.059 -0.529 0.000 1.211 106 L HN 0.659 nan 8.230 nan 0.000 0.427 107 Q N 3.909 123.560 119.800 -0.248 0.000 2.303 107 Q HA 0.323 4.662 4.340 -0.002 0.000 0.257 107 Q C -1.177 174.694 176.000 -0.216 0.000 0.941 107 Q CA -0.360 55.326 55.803 -0.195 0.000 0.931 107 Q CB 1.462 30.157 28.738 -0.072 0.000 1.215 107 Q HN 0.504 nan 8.270 nan 0.000 0.437 108 V N 5.932 125.715 119.914 -0.219 0.000 2.470 108 V HA 0.057 4.176 4.120 -0.002 0.000 0.276 108 V C 0.718 176.800 176.094 -0.021 0.000 1.040 108 V CA -0.010 62.227 62.300 -0.105 0.000 1.008 108 V CB 0.897 32.736 31.823 0.027 0.000 0.990 108 V HN 0.865 nan 8.190 nan 0.000 0.477 109 V N 3.789 123.701 119.914 -0.005 0.000 2.922 109 V HA 0.430 4.549 4.120 -0.002 0.000 0.242 109 V C 1.024 177.137 176.094 0.032 0.000 1.094 109 V CA 1.165 63.475 62.300 0.016 0.000 1.106 109 V CB 0.417 32.251 31.823 0.019 0.000 0.799 109 V HN 0.934 nan 8.190 nan 0.000 0.474 110 G N 0.289 109.114 108.800 0.042 0.000 2.759 110 G HA2 0.491 4.450 3.960 -0.002 0.000 0.297 110 G HA3 0.491 4.450 3.960 -0.002 0.000 0.297 110 G C -1.903 173.034 174.900 0.063 0.000 1.434 110 G CA -0.398 44.732 45.100 0.050 0.000 0.980 110 G HN 0.016 nan 8.290 nan 0.000 0.531 111 N N 0.758 119.498 118.700 0.067 0.000 2.573 111 N HA 0.350 5.089 4.740 -0.002 0.000 0.262 111 N C -1.469 174.075 175.510 0.057 0.000 1.029 111 N CA -0.635 52.461 53.050 0.076 0.000 0.882 111 N CB 2.149 40.698 38.487 0.104 0.000 1.204 111 N HN 0.395 nan 8.380 nan 0.000 0.519 112 D N 2.928 123.358 120.400 0.050 0.000 2.963 112 D HA 0.431 5.070 4.640 -0.002 0.000 0.361 112 D C 0.028 176.349 176.300 0.036 0.000 1.317 112 D CA 0.157 54.181 54.000 0.039 0.000 0.832 112 D CB -0.342 40.481 40.800 0.038 0.000 1.135 112 D HN 0.817 nan 8.370 nan 0.000 0.476 113 G N 0.065 108.883 108.800 0.029 0.000 2.675 113 G HA2 0.043 4.002 3.960 -0.002 0.000 0.686 113 G HA3 0.043 4.002 3.960 -0.002 0.000 0.686 113 G C 0.369 175.273 174.900 0.007 0.000 1.215 113 G CA -0.392 44.717 45.100 0.015 0.000 0.777 113 G HN 0.667 nan 8.290 nan 0.000 0.638 114 S N -1.013 114.676 115.700 -0.019 0.000 3.641 114 S HA -0.253 4.216 4.470 -0.002 0.000 0.346 114 S C 1.723 176.221 174.600 -0.170 0.000 1.074 114 S CA 1.286 59.427 58.200 -0.098 0.000 1.026 114 S CB -1.011 62.172 63.200 -0.027 0.000 0.908 114 S HN 2.033 nan 8.310 nan 0.000 0.479 115 L N 1.127 122.259 121.223 -0.150 0.000 2.042 115 L HA -0.035 4.304 4.340 -0.002 0.000 0.210 115 L C 1.964 178.728 176.870 -0.178 0.000 1.076 115 L CA 2.101 56.894 54.840 -0.079 0.000 0.749 115 L CB -0.466 41.650 42.059 0.095 0.000 0.893 115 L HN 0.644 nan 8.230 nan 0.000 0.432 116 L N -0.205 120.696 121.223 -0.537 0.000 2.005 116 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 116 L C -0.161 176.527 176.870 -0.303 0.000 1.072 116 L CA 1.822 56.349 54.840 -0.521 0.000 0.744 116 L CB -2.005 39.480 42.059 -0.956 0.000 0.895 116 L HN 0.210 nan 8.230 nan 0.000 0.433 117 P HA -0.187 nan 4.420 nan 0.000 0.214 117 P C 2.154 179.315 177.300 -0.231 0.000 1.163 117 P CA 1.635 64.586 63.100 -0.248 0.000 0.889 117 P CB -0.297 31.275 31.700 -0.212 0.000 0.790 118 C N -0.597 118.591 119.300 -0.186 0.000 2.391 118 C HA -0.195 4.264 4.460 -0.002 0.000 0.276 118 C C 2.820 177.648 174.990 -0.271 0.000 1.217 118 C CA 1.731 60.651 59.018 -0.164 0.000 1.766 118 C CB -1.706 26.029 27.740 -0.008 0.000 2.046 118 C HN 0.225 nan 8.230 nan 0.000 0.475 119 A N -0.028 122.678 122.820 -0.190 0.000 1.873 119 A HA -0.057 4.262 4.320 -0.002 0.000 0.215 119 A C 2.082 179.534 177.584 -0.220 0.000 1.186 119 A CA 1.844 53.757 52.037 -0.207 0.000 0.616 119 A CB -0.699 18.207 19.000 -0.156 0.000 0.823 119 A HN 0.636 nan 8.150 nan 0.000 0.442 120 I N 0.135 120.597 120.570 -0.181 0.000 2.163 120 I HA -0.346 3.822 4.170 -0.002 0.000 0.243 120 I C 2.331 178.255 176.117 -0.321 0.000 1.085 120 I CA 1.842 63.032 61.300 -0.183 0.000 1.347 120 I CB -0.666 37.253 38.000 -0.135 0.000 1.044 120 I HN 0.472 nan 8.210 nan 0.000 0.408 121 N N 0.627 119.025 118.700 -0.504 0.000 2.069 121 N HA -0.195 4.544 4.740 -0.002 0.000 0.191 121 N C 1.991 176.866 175.510 -1.059 0.000 1.031 121 N CA 1.270 53.785 53.050 -0.890 0.000 0.852 121 N CB -0.214 37.495 38.487 -1.298 0.000 1.018 121 N HN 0.352 nan 8.380 nan 0.000 0.423 122 A N 0.596 122.882 122.820 -0.891 0.000 1.902 122 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 122 A C 2.452 179.905 177.584 -0.219 0.000 1.181 122 A CA 1.147 52.953 52.037 -0.384 0.000 0.623 122 A CB -0.941 17.979 19.000 -0.132 0.000 0.818 122 A HN 0.481 nan 8.150 nan 0.000 0.443 123 C N -1.848 117.315 119.300 -0.229 0.000 2.435 123 C HA -0.089 4.370 4.460 -0.002 0.000 0.279 123 C C 2.971 177.865 174.990 -0.160 0.000 1.321 123 C CA 0.524 59.454 59.018 -0.147 0.000 1.752 123 C CB -1.655 26.018 27.740 -0.112 0.000 1.959 123 C HN 0.796 nan 8.230 nan 0.000 0.500 124 C N 1.300 120.472 119.300 -0.213 0.000 2.436 124 C HA -0.017 4.442 4.460 -0.002 0.000 0.277 124 C C 3.138 177.980 174.990 -0.247 0.000 1.241 124 C CA 1.502 60.403 59.018 -0.195 0.000 1.721 124 C CB -1.423 26.201 27.740 -0.194 0.000 2.043 124 C HN 0.601 nan 8.230 nan 0.000 0.472 125 A N 0.556 123.194 122.820 -0.303 0.000 1.917 125 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 125 A C 2.465 179.587 177.584 -0.770 0.000 1.182 125 A CA 2.671 54.423 52.037 -0.475 0.000 0.633 125 A CB -1.238 17.677 19.000 -0.141 0.000 0.819 125 A HN 0.988 nan 8.150 nan 0.000 0.448 126 A N -0.832 121.798 122.820 -0.317 0.000 1.968 126 A HA 0.108 4.427 4.320 -0.002 0.000 0.217 126 A C 2.115 179.643 177.584 -0.094 0.000 1.169 126 A CA 1.248 53.227 52.037 -0.098 0.000 0.638 126 A CB -0.464 18.547 19.000 0.020 0.000 0.812 126 A HN 0.472 nan 8.150 nan 0.000 0.446 127 L N -0.750 120.392 121.223 -0.134 0.000 2.141 127 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 127 L C 2.460 179.278 176.870 -0.087 0.000 1.094 127 L CA 0.726 55.515 54.840 -0.086 0.000 0.763 127 L CB -0.361 41.649 42.059 -0.082 0.000 0.908 127 L HN 0.243 nan 8.230 nan 0.000 0.437 128 V N -0.646 119.164 119.914 -0.173 0.000 2.270 128 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 128 V C 2.297 178.387 176.094 -0.005 0.000 1.043 128 V CA 1.642 63.861 62.300 -0.135 0.000 1.014 128 V CB -0.563 31.129 31.823 -0.219 0.000 0.645 128 V HN 0.205 nan 8.190 nan 0.000 0.447 129 F N 1.116 121.074 119.950 0.012 0.000 2.192 129 F HA -0.184 4.342 4.527 -0.002 0.000 0.301 129 F C 2.380 178.182 175.800 0.004 0.000 1.079 129 F CA 1.134 59.139 58.000 0.008 0.000 1.303 129 F CB -1.435 37.571 39.000 0.009 0.000 1.024 129 F HN 0.161 nan 8.300 nan 0.000 0.494 130 A N -0.690 122.228 122.820 0.163 0.000 2.021 130 A HA 0.398 4.717 4.320 -0.002 0.000 0.216 130 A C 1.910 179.523 177.584 0.048 0.000 1.163 130 A CA 0.970 53.066 52.037 0.100 0.000 0.676 130 A CB -0.917 18.114 19.000 0.051 0.000 0.818 130 A HN 0.695 nan 8.150 nan 0.000 0.453 131 G N -0.697 108.123 108.800 0.034 0.000 2.207 131 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.216 131 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.216 131 G C -0.334 174.556 174.900 -0.017 0.000 1.053 131 G CA -0.033 45.075 45.100 0.012 0.000 0.764 131 G HN 0.282 nan 8.290 nan 0.000 0.495 132 I N 0.935 121.496 120.570 -0.016 0.000 2.312 132 I HA 0.324 4.493 4.170 -0.002 0.000 0.290 132 I C -1.944 174.176 176.117 0.005 0.000 1.008 132 I CA -3.246 58.045 61.300 -0.014 0.000 1.226 132 I CB 0.862 38.844 38.000 -0.031 0.000 1.371 132 I HN -0.111 nan 8.210 nan 0.000 0.468 133 P HA 0.194 nan 4.420 nan 0.000 0.267 133 P C -0.705 176.582 177.300 -0.021 0.000 1.205 133 P CA -0.190 62.922 63.100 0.020 0.000 0.765 133 P CB 0.561 32.284 31.700 0.038 0.000 0.828 134 L N 3.965 125.162 121.223 -0.043 0.000 2.365 134 L HA 0.306 4.644 4.340 -0.002 0.000 0.273 134 L C 1.394 178.187 176.870 -0.128 0.000 1.000 134 L CA -0.392 54.396 54.840 -0.087 0.000 0.819 134 L CB 1.537 43.553 42.059 -0.071 0.000 1.284 134 L HN 0.286 nan 8.230 nan 0.000 0.418 135 K N 1.533 121.783 120.400 -0.250 0.000 2.063 135 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 135 K C -0.527 175.912 176.600 -0.269 0.000 1.048 135 K CA 1.554 57.639 56.287 -0.336 0.000 0.928 135 K CB -0.112 32.023 32.500 -0.608 0.000 0.713 135 K HN 0.812 nan 8.250 nan 0.000 0.442 136 H N -3.624 115.444 119.070 -0.003 0.000 2.935 136 H HA 0.301 4.856 4.556 -0.002 0.000 0.297 136 H C -1.360 173.963 175.328 -0.008 0.000 1.423 136 H CA -1.208 54.840 56.048 -0.000 0.000 1.161 136 H CB -0.004 29.762 29.762 0.008 0.000 1.841 136 H HN -0.288 nan 8.280 nan 0.000 0.506 137 L N 0.994 122.326 121.223 0.182 0.000 2.439 137 L HA 0.589 4.928 4.340 -0.002 0.000 0.269 137 L C 0.704 177.654 176.870 0.134 0.000 1.179 137 L CA 0.314 55.213 54.840 0.099 0.000 0.828 137 L CB 0.295 42.387 42.059 0.054 0.000 1.106 137 L HN 0.942 nan 8.230 nan 0.000 0.467 138 A N 3.577 126.433 122.820 0.059 0.000 2.292 138 A HA 0.687 5.006 4.320 -0.002 0.000 0.319 138 A C -0.741 176.835 177.584 -0.014 0.000 1.206 138 A CA -0.462 51.598 52.037 0.038 0.000 0.835 138 A CB 0.867 19.872 19.000 0.008 0.000 1.164 138 A HN 0.413 nan 8.150 nan 0.000 0.505 139 V N 1.825 121.757 119.914 0.030 0.000 2.487 139 V HA 0.725 4.844 4.120 -0.002 0.000 0.298 139 V C 0.258 176.399 176.094 0.078 0.000 1.028 139 V CA -0.163 62.150 62.300 0.022 0.000 0.860 139 V CB 1.455 33.312 31.823 0.057 0.000 0.991 139 V HN 1.237 nan 8.190 nan 0.000 0.427 140 A N 6.202 129.019 122.820 -0.004 0.000 2.386 140 A HA 0.961 5.280 4.320 -0.002 0.000 0.311 140 A C -1.014 176.591 177.584 0.035 0.000 1.068 140 A CA -0.566 51.484 52.037 0.021 0.000 0.743 140 A CB 1.272 20.230 19.000 -0.071 0.000 1.258 140 A HN 0.735 nan 8.150 nan 0.000 0.429 141 I N 1.379 122.018 120.570 0.116 0.000 2.582 141 I HA 0.459 4.627 4.170 -0.002 0.000 0.292 141 I C 0.549 176.753 176.117 0.145 0.000 1.066 141 I CA -0.774 60.595 61.300 0.115 0.000 1.053 141 I CB 2.426 40.526 38.000 0.168 0.000 1.241 141 I HN 0.763 nan 8.210 nan 0.000 0.421 142 G N 4.798 113.678 108.800 0.133 0.000 2.391 142 G HA2 0.437 4.396 3.960 -0.002 0.000 0.305 142 G HA3 0.437 4.396 3.960 -0.002 0.000 0.305 142 G C -0.371 174.686 174.900 0.260 0.000 1.072 142 G CA -0.121 45.142 45.100 0.272 0.000 1.016 142 G HN 0.618 nan 8.290 nan 0.000 0.418 143 C N 1.548 121.013 119.300 0.276 0.000 2.351 143 C HA 0.952 5.411 4.460 -0.002 0.000 0.359 143 C C 1.018 176.151 174.990 0.238 0.000 1.193 143 C CA -0.259 58.889 59.018 0.215 0.000 2.270 143 C CB 1.230 29.075 27.740 0.176 0.000 2.369 143 C HN 0.876 nan 8.230 nan 0.000 0.553 144 G N 0.061 108.951 108.800 0.150 0.000 2.619 144 G HA2 0.689 4.648 3.960 -0.002 0.000 0.296 144 G HA3 0.689 4.648 3.960 -0.002 0.000 0.296 144 G C -1.708 173.155 174.900 -0.063 0.000 1.334 144 G CA -0.309 44.803 45.100 0.021 0.000 0.934 144 G HN 0.657 nan 8.290 nan 0.000 0.476 145 V N 1.366 121.166 119.914 -0.190 0.000 2.588 145 V HA 0.476 4.595 4.120 -0.002 0.000 0.304 145 V C 0.257 176.274 176.094 -0.127 0.000 1.042 145 V CA -0.684 61.545 62.300 -0.119 0.000 0.877 145 V CB 1.386 33.148 31.823 -0.102 0.000 0.996 145 V HN 0.658 nan 8.190 nan 0.000 0.425 146 L N 2.990 124.173 121.223 -0.066 0.000 2.490 146 L HA 0.357 4.696 4.340 -0.002 0.000 0.245 146 L C 1.965 178.807 176.870 -0.046 0.000 1.185 146 L CA -0.539 54.271 54.840 -0.049 0.000 0.813 146 L CB 0.587 42.633 42.059 -0.021 0.000 1.233 146 L HN 0.842 nan 8.230 nan 0.000 0.489 147 E N 0.150 120.330 120.200 -0.033 0.000 2.058 147 E HA -0.254 4.094 4.350 -0.002 0.000 0.194 147 E C 1.143 177.731 176.600 -0.020 0.000 0.997 147 E CA 1.705 58.090 56.400 -0.026 0.000 0.801 147 E CB -0.568 29.122 29.700 -0.016 0.000 0.746 147 E HN 0.578 nan 8.360 nan 0.000 0.450 148 D N 0.756 121.147 120.400 -0.014 0.000 2.221 148 D HA -0.049 4.590 4.640 -0.002 0.000 0.204 148 D C 1.356 177.650 176.300 -0.009 0.000 0.982 148 D CA 2.256 56.251 54.000 -0.008 0.000 0.857 148 D CB -0.228 40.570 40.800 -0.004 0.000 0.934 148 D HN 0.560 nan 8.370 nan 0.000 0.475 149 G N 0.404 109.196 108.800 -0.014 0.000 2.192 149 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.193 149 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.193 149 G C 0.096 174.993 174.900 -0.005 0.000 0.999 149 G CA 0.017 45.109 45.100 -0.012 0.000 0.659 149 G HN 0.387 nan 8.290 nan 0.000 0.503 150 E N 0.824 121.021 120.200 -0.005 0.000 2.338 150 E HA 0.469 4.818 4.350 -0.002 0.000 0.272 150 E C 0.364 176.965 176.600 0.002 0.000 1.029 150 E CA -0.434 55.967 56.400 0.002 0.000 0.872 150 E CB 0.990 30.693 29.700 0.004 0.000 1.015 150 E HN 0.105 nan 8.360 nan 0.000 0.417 151 V N 5.074 124.997 119.914 0.014 0.000 2.686 151 V HA 0.241 4.360 4.120 -0.002 0.000 0.295 151 V C -0.032 176.081 176.094 0.032 0.000 1.057 151 V CA -0.503 61.811 62.300 0.023 0.000 1.012 151 V CB 1.257 33.102 31.823 0.038 0.000 1.006 151 V HN 0.583 nan 8.190 nan 0.000 0.477 152 I N 4.309 124.906 120.570 0.045 0.000 2.439 152 I HA 0.436 4.604 4.170 -0.002 0.000 0.285 152 I C -0.291 175.880 176.117 0.089 0.000 1.021 152 I CA -0.102 61.234 61.300 0.061 0.000 1.091 152 I CB 1.501 39.539 38.000 0.063 0.000 1.242 152 I HN 0.415 nan 8.210 nan 0.000 0.439 153 L N 5.407 126.679 121.223 0.082 0.000 2.357 153 L HA 0.390 4.729 4.340 -0.002 0.000 0.273 153 L C -0.029 176.899 176.870 0.098 0.000 1.080 153 L CA -0.769 54.128 54.840 0.094 0.000 0.803 153 L CB 0.704 42.807 42.059 0.073 0.000 1.174 153 L HN 0.621 nan 8.230 nan 0.000 0.443 154 D N 1.805 122.270 120.400 0.108 0.000 3.205 154 D HA -0.157 4.482 4.640 -0.002 0.000 0.227 154 D C -0.050 176.312 176.300 0.104 0.000 1.171 154 D CA 0.750 54.808 54.000 0.097 0.000 0.929 154 D CB -0.150 40.697 40.800 0.078 0.000 0.900 154 D HN 0.694 nan 8.370 nan 0.000 0.404 155 T N 1.130 115.765 114.554 0.134 0.000 2.901 155 T HA 0.271 4.620 4.350 -0.002 0.000 0.301 155 T C 1.063 175.818 174.700 0.091 0.000 1.012 155 T CA -0.379 61.806 62.100 0.141 0.000 1.135 155 T CB 0.887 69.889 68.868 0.224 0.000 0.936 155 T HN 0.485 nan 8.240 nan 0.000 0.539 156 N N 2.574 121.322 118.700 0.079 0.000 2.366 156 N HA 0.134 4.873 4.740 -0.002 0.000 0.277 156 N C 0.942 176.474 175.510 0.036 0.000 1.275 156 N CA -0.976 52.107 53.050 0.054 0.000 0.964 156 N CB 1.067 39.585 38.487 0.052 0.000 1.167 156 N HN 0.631 nan 8.380 nan 0.000 0.568 157 K N -0.375 120.039 120.400 0.024 0.000 2.097 157 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 157 K C 2.117 178.721 176.600 0.007 0.000 1.050 157 K CA 1.298 57.587 56.287 0.003 0.000 0.938 157 K CB -0.425 32.081 32.500 0.011 0.000 0.718 157 K HN 0.634 nan 8.250 nan 0.000 0.442 158 A N 1.452 124.290 122.820 0.030 0.000 1.865 158 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 158 A C 1.865 179.490 177.584 0.069 0.000 1.191 158 A CA 1.970 54.032 52.037 0.042 0.000 0.623 158 A CB -0.650 18.377 19.000 0.045 0.000 0.826 158 A HN 0.441 nan 8.150 nan 0.000 0.444 159 E N -0.393 119.865 120.200 0.096 0.000 2.118 159 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 159 E C 1.802 178.571 176.600 0.283 0.000 0.992 159 E CA 1.418 57.928 56.400 0.183 0.000 0.804 159 E CB -0.166 29.651 29.700 0.195 0.000 0.741 159 E HN 0.746 nan 8.360 nan 0.000 0.458 160 E N -0.044 120.168 120.200 0.021 0.000 2.482 160 E HA -0.128 4.221 4.350 -0.002 0.000 0.196 160 E C 1.665 178.106 176.600 -0.266 0.000 1.047 160 E CA 0.276 56.388 56.400 -0.481 0.000 0.869 160 E CB 0.219 29.613 29.700 -0.510 0.000 0.836 160 E HN 0.091 nan 8.360 nan 0.000 0.520 161 Q N -0.053 119.744 119.800 -0.005 0.000 2.259 161 Q HA -0.055 4.284 4.340 -0.002 0.000 0.201 161 Q C 1.023 177.096 176.000 0.122 0.000 0.938 161 Q CA 0.979 56.802 55.803 0.033 0.000 0.872 161 Q CB 0.538 29.290 28.738 0.023 0.000 0.971 161 Q HN 0.222 nan 8.270 nan 0.000 0.494 162 Q N -1.319 118.585 119.800 0.172 0.000 2.155 162 Q HA 0.336 4.675 4.340 -0.002 0.000 0.220 162 Q C -0.589 175.505 176.000 0.157 0.000 0.819 162 Q CA -0.187 55.701 55.803 0.142 0.000 1.032 162 Q CB 0.580 29.372 28.738 0.089 0.000 1.151 162 Q HN 0.009 nan 8.270 nan 0.000 0.487 163 L N 0.742 122.134 121.223 0.281 0.000 2.352 163 L HA 0.412 4.751 4.340 -0.002 0.000 0.269 163 L C 1.029 177.818 176.870 -0.134 0.000 1.034 163 L CA -0.384 54.469 54.840 0.021 0.000 0.806 163 L CB 1.319 43.290 42.059 -0.146 0.000 1.244 163 L HN -0.037 nan 8.230 nan 0.000 0.447 164 K N 0.190 120.456 120.400 -0.224 0.000 2.026 164 K HA 0.005 4.324 4.320 -0.002 0.000 0.208 164 K C 0.175 176.637 176.600 -0.229 0.000 1.048 164 K CA 1.157 57.347 56.287 -0.161 0.000 0.929 164 K CB 0.118 32.542 32.500 -0.127 0.000 0.713 164 K HN 0.768 nan 8.250 nan 0.000 0.439 165 S N -1.069 114.332 115.700 -0.500 0.000 2.556 165 S HA 0.652 5.121 4.470 -0.002 0.000 0.271 165 S C -0.909 173.244 174.600 -0.745 0.000 1.135 165 S CA -1.043 56.921 58.200 -0.394 0.000 0.858 165 S CB 1.267 64.369 63.200 -0.163 0.000 1.114 165 S HN 0.006 nan 8.310 nan 0.000 0.468 166 F N -0.086 119.895 119.950 0.052 0.000 2.613 166 F HA 0.873 5.399 4.527 -0.002 0.000 0.314 166 F C 0.052 175.884 175.800 0.054 0.000 1.075 166 F CA -0.694 57.337 58.000 0.052 0.000 0.945 166 F CB 2.488 41.498 39.000 0.016 0.000 1.310 166 F HN 1.014 nan 8.300 nan 0.000 0.467 167 A N 0.701 123.663 122.820 0.236 0.000 2.530 167 A HA 0.500 4.819 4.320 -0.002 0.000 0.279 167 A C -1.706 176.005 177.584 0.212 0.000 1.109 167 A CA -0.555 51.585 52.037 0.171 0.000 0.763 167 A CB -0.046 19.074 19.000 0.200 0.000 1.257 167 A HN 0.928 nan 8.150 nan 0.000 0.424 168 H N 2.229 121.419 119.070 0.200 0.000 2.864 168 H HA 0.432 4.987 4.556 -0.002 0.000 0.281 168 H C -0.608 174.739 175.328 0.031 0.000 1.093 168 H CA 0.011 56.123 56.048 0.107 0.000 1.453 168 H CB 0.597 30.416 29.762 0.096 0.000 1.462 168 H HN 0.504 nan 8.280 nan 0.000 0.480 169 L N 4.153 125.431 121.223 0.091 0.000 2.322 169 L HA 0.363 4.701 4.340 -0.002 0.000 0.281 169 L C -0.384 176.324 176.870 -0.269 0.000 1.014 169 L CA -0.964 53.775 54.840 -0.168 0.000 0.815 169 L CB 2.035 43.892 42.059 -0.336 0.000 1.247 169 L HN 0.368 nan 8.230 nan 0.000 0.421 170 V N 4.150 123.873 119.914 -0.318 0.000 2.370 170 V HA 0.508 4.627 4.120 -0.002 0.000 0.283 170 V C -0.751 175.131 176.094 -0.354 0.000 1.023 170 V CA -0.170 61.997 62.300 -0.222 0.000 0.857 170 V CB 1.110 32.877 31.823 -0.093 0.000 0.985 170 V HN 0.456 nan 8.190 nan 0.000 0.443 171 F N 7.575 127.506 119.950 -0.031 0.000 2.458 171 F HA 0.661 5.187 4.527 -0.002 0.000 0.330 171 F C -2.094 173.658 175.800 -0.080 0.000 1.082 171 F CA -2.606 55.361 58.000 -0.054 0.000 0.995 171 F CB 1.732 40.701 39.000 -0.051 0.000 1.170 171 F HN 0.365 nan 8.300 nan 0.000 0.478 172 P HA 0.124 nan 4.420 nan 0.000 0.286 172 P C -0.791 176.460 177.300 -0.082 0.000 1.269 172 P CA -0.433 62.558 63.100 -0.182 0.000 0.787 172 P CB 0.693 32.050 31.700 -0.571 0.000 0.920 173 N N 1.620 120.306 118.700 -0.023 0.000 3.322 173 N HA 0.054 4.793 4.740 -0.002 0.000 0.290 173 N C 0.247 175.767 175.510 0.016 0.000 1.297 173 N CA -0.039 53.014 53.050 0.006 0.000 1.167 173 N CB -0.537 37.974 38.487 0.040 0.000 1.434 173 N HN 0.059 nan 8.380 nan 0.000 0.526 174 S N 0.306 115.971 115.700 -0.058 0.000 2.547 174 S HA -0.064 4.404 4.470 -0.002 0.000 0.235 174 S C 0.724 175.362 174.600 0.063 0.000 0.980 174 S CA 0.506 58.696 58.200 -0.017 0.000 0.941 174 S CB -0.286 62.836 63.200 -0.131 0.000 0.763 174 S HN 0.632 nan 8.310 nan 0.000 0.532 175 R N 0.508 121.030 120.500 0.037 0.000 2.810 175 R HA 0.644 4.983 4.340 -0.002 0.000 0.245 175 R C -0.297 176.025 176.300 0.036 0.000 1.168 175 R CA -1.253 54.866 56.100 0.031 0.000 1.096 175 R CB 0.231 30.539 30.300 0.013 0.000 1.259 175 R HN -0.281 nan 8.270 nan 0.000 0.518 193 G N 1.011 109.794 108.800 -0.030 0.000 4.399 193 G HA2 0.107 4.066 3.960 -0.002 0.000 0.158 193 G HA3 0.107 4.066 3.960 -0.002 0.000 0.158 193 G C -1.411 173.513 174.900 0.040 0.000 1.911 193 G CA 0.205 45.310 45.100 0.008 0.000 0.926 193 G HN 0.300 nan 8.290 nan 0.000 0.292 194 L N 1.538 122.752 121.223 -0.014 0.000 2.676 194 L HA 0.605 4.944 4.340 -0.002 0.000 0.262 194 L C 0.851 177.671 176.870 -0.084 0.000 0.965 194 L CA -0.596 54.193 54.840 -0.085 0.000 0.920 194 L CB 1.041 43.032 42.059 -0.112 0.000 1.260 194 L HN 0.335 nan 8.230 nan 0.000 0.422 195 I N 1.717 122.229 120.570 -0.097 0.000 2.118 195 I HA -0.155 4.013 4.170 -0.002 0.000 0.241 195 I C 0.374 176.468 176.117 -0.039 0.000 1.070 195 I CA 1.693 62.969 61.300 -0.039 0.000 1.327 195 I CB -0.221 37.773 38.000 -0.010 0.000 1.034 195 I HN 0.739 nan 8.210 nan 0.000 0.405 196 T N -1.343 113.163 114.554 -0.081 0.000 2.663 196 T HA 0.394 4.743 4.350 -0.002 0.000 0.305 196 T C -1.125 173.538 174.700 -0.061 0.000 1.660 196 T CA -0.564 61.510 62.100 -0.044 0.000 0.976 196 T CB 1.775 70.635 68.868 -0.013 0.000 1.705 196 T HN 0.283 nan 8.240 nan 0.000 0.494 197 S N 0.062 115.764 115.700 0.003 0.000 2.550 197 S HA 0.808 5.277 4.470 -0.002 0.000 0.270 197 S C -1.691 172.924 174.600 0.026 0.000 1.145 197 S CA -0.977 57.250 58.200 0.044 0.000 0.852 197 S CB 1.645 64.952 63.200 0.179 0.000 1.119 197 S HN 1.333 nan 8.310 nan 0.000 0.465 198 I N 0.619 121.204 120.570 0.024 0.000 2.500 198 I HA 0.665 4.834 4.170 -0.002 0.000 0.286 198 I C -0.443 175.544 176.117 -0.216 0.000 1.063 198 I CA -0.149 61.095 61.300 -0.094 0.000 1.062 198 I CB 2.051 40.021 38.000 -0.050 0.000 1.223 198 I HN 0.871 nan 8.210 nan 0.000 0.435 199 T N 3.123 117.512 114.554 -0.274 0.000 2.909 199 T HA 0.577 4.926 4.350 -0.002 0.000 0.286 199 T C -0.308 174.138 174.700 -0.424 0.000 1.002 199 T CA -0.426 61.534 62.100 -0.233 0.000 1.074 199 T CB 0.868 69.639 68.868 -0.161 0.000 0.984 199 T HN 0.647 nan 8.240 nan 0.000 0.495 200 H N 0.341 119.408 119.070 -0.006 0.000 2.690 200 H HA 0.603 5.159 4.556 -0.001 0.000 0.368 200 H C 1.018 176.405 175.328 0.100 0.000 1.150 200 H CA 0.005 56.079 56.048 0.044 0.000 1.174 200 H CB 1.505 31.302 29.762 0.057 0.000 1.684 200 H HN 1.220 nan 8.280 nan 0.000 0.538 201 G N 0.571 109.487 108.800 0.192 0.000 2.525 201 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.248 201 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.248 201 G C -0.664 174.254 174.900 0.029 0.000 1.238 201 G CA -0.104 45.069 45.100 0.123 0.000 0.926 201 G HN 0.652 nan 8.290 nan 0.000 0.574 202 V N 0.531 120.443 119.914 -0.005 0.000 2.350 202 V HA 0.768 4.887 4.120 -0.002 0.000 0.276 202 V C 0.019 176.079 176.094 -0.057 0.000 1.028 202 V CA 0.377 62.655 62.300 -0.036 0.000 0.860 202 V CB 1.121 32.923 31.823 -0.034 0.000 0.990 202 V HN 1.252 nan 8.190 nan 0.000 0.453 203 M N 7.575 127.131 119.600 -0.073 0.000 2.067 203 M HA 0.517 4.995 4.480 -0.002 0.000 0.286 203 M C -0.062 176.174 176.300 -0.106 0.000 0.922 203 M CA -0.115 55.136 55.300 -0.082 0.000 0.937 203 M CB 1.569 34.117 32.600 -0.087 0.000 1.550 203 M HN 0.832 nan 8.290 nan 0.000 0.433 204 S N 2.248 117.895 115.700 -0.088 0.000 2.624 204 S HA 0.293 4.762 4.470 -0.002 0.000 0.263 204 S C 0.850 175.361 174.600 -0.148 0.000 1.287 204 S CA -0.075 58.061 58.200 -0.107 0.000 0.990 204 S CB 0.801 63.953 63.200 -0.080 0.000 0.950 204 S HN 0.837 nan 8.310 nan 0.000 0.561 205 E N 0.081 120.154 120.200 -0.211 0.000 2.106 205 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 205 E C 1.720 178.032 176.600 -0.481 0.000 0.984 205 E CA 1.046 57.198 56.400 -0.412 0.000 0.806 205 E CB -0.131 29.317 29.700 -0.420 0.000 0.750 205 E HN 0.782 nan 8.360 nan 0.000 0.458 206 E N 0.824 120.892 120.200 -0.219 0.000 2.051 206 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 206 E C 1.537 178.123 176.600 -0.023 0.000 0.991 206 E CA 1.629 57.982 56.400 -0.079 0.000 0.799 206 E CB -0.006 29.680 29.700 -0.023 0.000 0.748 206 E HN 0.241 nan 8.360 nan 0.000 0.449 207 D N -1.116 119.267 120.400 -0.028 0.000 2.149 207 D HA -0.144 4.495 4.640 -0.002 0.000 0.201 207 D C 1.606 177.944 176.300 0.064 0.000 0.972 207 D CA 0.652 54.660 54.000 0.012 0.000 0.835 207 D CB -0.402 40.392 40.800 -0.008 0.000 0.966 207 D HN 0.206 nan 8.370 nan 0.000 0.476 208 Y N 1.004 121.231 120.300 -0.122 0.000 2.070 208 Y HA -0.237 4.312 4.550 -0.001 0.000 0.280 208 Y C 2.078 178.034 175.900 0.095 0.000 1.148 208 Y CA 1.489 59.541 58.100 -0.080 0.000 1.125 208 Y CB -0.913 37.415 38.460 -0.220 0.000 0.975 208 Y HN -0.023 nan 8.280 nan 0.000 0.492 209 F N -0.889 119.041 119.950 -0.032 0.000 2.250 209 F HA -0.257 4.268 4.527 -0.002 0.000 0.301 209 F C 2.497 178.253 175.800 -0.073 0.000 1.077 209 F CA 0.752 58.684 58.000 -0.115 0.000 1.348 209 F CB -0.325 38.662 39.000 -0.022 0.000 1.040 209 F HN 0.024 nan 8.300 nan 0.000 0.509 210 S N -0.549 115.240 115.700 0.149 0.000 2.368 210 S HA -0.165 4.304 4.470 -0.002 0.000 0.224 210 S C 2.044 176.683 174.600 0.064 0.000 1.029 210 S CA 1.062 59.313 58.200 0.086 0.000 0.988 210 S CB -0.571 62.667 63.200 0.063 0.000 0.838 210 S HN 0.421 nan 8.310 nan 0.000 0.462 211 C N 1.406 120.743 119.300 0.062 0.000 2.425 211 C HA 0.026 4.485 4.460 -0.002 0.000 0.277 211 C C 2.398 177.453 174.990 0.108 0.000 1.280 211 C CA 0.307 59.371 59.018 0.078 0.000 1.744 211 C CB -1.342 26.452 27.740 0.091 0.000 1.989 211 C HN 0.550 nan 8.230 nan 0.000 0.491 212 I N 0.601 121.205 120.570 0.058 0.000 2.286 212 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 212 I C 2.724 178.914 176.117 0.122 0.000 1.104 212 I CA 1.554 62.941 61.300 0.145 0.000 1.397 212 I CB -0.577 37.413 38.000 -0.017 0.000 1.072 212 I HN 0.475 nan 8.210 nan 0.000 0.417 213 E N 1.542 121.767 120.200 0.042 0.000 2.028 213 E HA -0.227 4.122 4.350 -0.002 0.000 0.191 213 E C 2.358 178.936 176.600 -0.035 0.000 0.988 213 E CA 1.192 57.587 56.400 -0.009 0.000 0.799 213 E CB 0.024 29.724 29.700 0.000 0.000 0.755 213 E HN 0.371 nan 8.360 nan 0.000 0.447 214 R N -0.390 120.109 120.500 -0.002 0.000 2.148 214 R HA -0.022 4.317 4.340 -0.002 0.000 0.223 214 R C 2.408 178.688 176.300 -0.032 0.000 1.088 214 R CA 0.872 56.966 56.100 -0.011 0.000 0.985 214 R CB -0.192 30.120 30.300 0.018 0.000 0.880 214 R HN 0.277 nan 8.270 nan 0.000 0.451 215 G N 1.016 109.817 108.800 0.002 0.000 2.394 215 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.215 215 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.215 215 G C 1.281 175.879 174.900 -0.502 0.000 1.165 215 G CA 0.062 45.151 45.100 -0.019 0.000 0.784 215 G HN 0.130 nan 8.290 nan 0.000 0.535 216 L N 1.476 122.278 121.223 -0.701 0.000 2.046 216 L HA 0.189 4.528 4.340 -0.002 0.000 0.208 216 L C 3.010 179.596 176.870 -0.474 0.000 1.077 216 L CA 1.975 56.231 54.840 -0.972 0.000 0.747 216 L CB -0.787 40.951 42.059 -0.536 0.000 0.896 216 L HN 0.233 nan 8.230 nan 0.000 0.432 217 A N -0.506 122.154 122.820 -0.266 0.000 1.858 217 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 217 A C 2.425 179.933 177.584 -0.126 0.000 1.190 217 A CA 1.868 53.813 52.037 -0.153 0.000 0.617 217 A CB -1.205 17.741 19.000 -0.091 0.000 0.827 217 A HN 0.532 nan 8.150 nan 0.000 0.443 218 A N 0.252 123.002 122.820 -0.117 0.000 2.015 218 A HA -0.041 4.278 4.320 -0.002 0.000 0.219 218 A C 2.431 179.969 177.584 -0.076 0.000 1.163 218 A CA 2.074 54.073 52.037 -0.064 0.000 0.646 218 A CB -0.974 18.009 19.000 -0.029 0.000 0.806 218 A HN 1.078 nan 8.150 nan 0.000 0.448 219 S N 0.565 116.162 115.700 -0.172 0.000 2.402 219 S HA -0.203 4.266 4.470 -0.002 0.000 0.233 219 S C 1.929 176.491 174.600 -0.064 0.000 1.030 219 S CA 1.839 59.950 58.200 -0.150 0.000 1.003 219 S CB -0.912 62.089 63.200 -0.332 0.000 0.813 219 S HN 0.557 nan 8.310 nan 0.000 0.477 220 S N 2.535 118.198 115.700 -0.063 0.000 2.387 220 S HA -0.099 4.370 4.470 -0.002 0.000 0.230 220 S C 2.007 176.647 174.600 0.067 0.000 1.035 220 S CA 1.099 59.297 58.200 -0.003 0.000 1.014 220 S CB -0.465 62.726 63.200 -0.015 0.000 0.836 220 S HN 0.499 nan 8.310 nan 0.000 0.466 221 R N 1.058 121.605 120.500 0.080 0.000 2.105 221 R HA -0.009 4.330 4.340 -0.002 0.000 0.239 221 R C 2.159 178.636 176.300 0.294 0.000 1.135 221 R CA 1.235 57.440 56.100 0.175 0.000 0.967 221 R CB -0.824 29.581 30.300 0.174 0.000 0.861 221 R HN 0.510 nan 8.270 nan 0.000 0.442 222 I N 0.010 120.672 120.570 0.153 0.000 2.584 222 I HA -0.122 4.047 4.170 -0.002 0.000 0.255 222 I C 2.197 178.484 176.117 0.283 0.000 1.145 222 I CA 0.719 62.099 61.300 0.133 0.000 1.462 222 I CB -0.225 37.716 38.000 -0.097 0.000 1.102 222 I HN -0.042 nan 8.210 nan 0.000 0.433 223 S N 0.765 116.570 115.700 0.174 0.000 2.345 223 S HA -0.173 4.296 4.470 -0.002 0.000 0.220 223 S C 1.601 176.309 174.600 0.180 0.000 1.031 223 S CA 1.474 59.764 58.200 0.150 0.000 0.996 223 S CB -0.320 62.928 63.200 0.081 0.000 0.882 223 S HN 0.405 nan 8.310 nan 0.000 0.445 224 D N 1.018 121.528 120.400 0.183 0.000 2.126 224 D HA -0.138 4.501 4.640 -0.002 0.000 0.190 224 D C 1.565 178.007 176.300 0.237 0.000 1.001 224 D CA 1.000 55.106 54.000 0.177 0.000 0.841 224 D CB -0.562 40.335 40.800 0.162 0.000 0.949 224 D HN 0.325 nan 8.370 nan 0.000 0.446 225 F N 0.918 120.993 119.950 0.208 0.000 2.087 225 F HA -0.248 4.278 4.527 -0.002 0.000 0.299 225 F C 2.438 178.376 175.800 0.229 0.000 1.100 225 F CA 1.552 59.697 58.000 0.242 0.000 1.226 225 F CB -0.347 38.953 39.000 0.500 0.000 0.983 225 F HN -0.095 nan 8.300 nan 0.000 0.479 226 M N -0.539 119.232 119.600 0.285 0.000 2.117 226 M HA -0.194 4.285 4.480 -0.002 0.000 0.262 226 M C 1.858 178.181 176.300 0.038 0.000 1.065 226 M CA 1.761 57.145 55.300 0.141 0.000 1.114 226 M CB -0.330 32.384 32.600 0.190 0.000 1.361 226 M HN -0.038 nan 8.290 nan 0.000 0.408 227 R N -0.902 119.635 120.500 0.061 0.000 2.320 227 R HA 0.095 4.434 4.340 -0.002 0.000 0.211 227 R C 1.019 177.330 176.300 0.019 0.000 0.931 227 R CA 0.452 56.575 56.100 0.039 0.000 1.071 227 R CB 0.116 30.447 30.300 0.051 0.000 1.025 227 R HN 0.285 nan 8.270 nan 0.000 0.495 228 T N -1.818 112.728 114.554 -0.012 0.000 3.426 228 T HA -0.034 4.315 4.350 -0.002 0.000 0.195 228 T C 1.695 176.346 174.700 -0.081 0.000 0.963 228 T CA 0.653 62.738 62.100 -0.024 0.000 1.154 228 T CB -0.199 68.675 68.868 0.010 0.000 1.377 228 T HN 0.235 nan 8.240 nan 0.000 0.342 229 T N 2.250 116.702 114.554 -0.170 0.000 2.788 229 T HA 0.044 4.393 4.350 -0.002 0.000 0.268 229 T C 2.024 176.580 174.700 -0.241 0.000 1.044 229 T CA 1.033 62.998 62.100 -0.224 0.000 1.139 229 T CB -0.739 67.925 68.868 -0.339 0.000 0.867 229 T HN 0.167 nan 8.240 nan 0.000 0.454 230 L N 0.552 121.590 121.223 -0.308 0.000 2.109 230 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 230 L C 2.867 179.791 176.870 0.089 0.000 1.086 230 L CA 1.178 55.982 54.840 -0.060 0.000 0.760 230 L CB -0.687 41.397 42.059 0.041 0.000 0.910 230 L HN 0.308 nan 8.230 nan 0.000 0.437 231 Q N 0.341 120.164 119.800 0.039 0.000 2.557 231 Q HA -0.058 4.281 4.340 -0.002 0.000 0.217 231 Q C 0.058 176.068 176.000 0.017 0.000 0.978 231 Q CA 0.372 56.208 55.803 0.055 0.000 0.950 231 Q CB 0.125 28.884 28.738 0.035 0.000 0.991 231 Q HN 0.214 nan 8.270 nan 0.000 0.533 232 K N 0.000 120.390 120.400 -0.017 0.000 2.780 232 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 232 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 232 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543