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 1szn_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVMPDGVTGK VPSLGWNSWN AYHcDIDESK FLSAAELIVS SGLLDAGYNY DATA SEQUENCE VNIDDcWSMK DGRVDGHIAP NATRFPDGID GLAKKVHALG LKLGIYSTAG DATA SEQUENCE TATcAGYPAS LGYEDVDAAD FADWGVDYLK YDNcNVPSDW QDEYVAcNPD DATA SEQUENCE FVKTGPNGTc TTALDPTLAP PGYDWSTSKS AERFGAMRNA LAKQSHEIVL DATA SEQUENCE SMCIWGQADV FSWGNSTGIS WRMSDDISPN WGSVTRILNL NSFKLNSVDF DATA SEQUENCE WGHNDADMLE VGNGNLTAAE TRTHFALWAA MKSPLLIGTD LAQLSQNNIN DATA SEQUENCE LLKNKHLLAF NQDSVYGQPA TPYKWGINPD WTFNVTYPAE FWAGPSSKGH DATA SEQUENCE LVLMVNTLDI TATKEAKWNE IPGLSAGHYE VRDVWSDKDL GcLSSYKAAV DATA SEQUENCE AAHDTAVILV GKKcQRW 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.066 176.117 -0.085 0.000 1.063 1 I CA 0.000 61.352 61.300 0.087 0.000 1.566 1 I CB 0.000 38.042 38.000 0.071 0.000 1.214 2 V N 5.945 125.549 119.914 -0.518 0.000 2.715 2 V HA 0.500 4.617 4.120 -0.005 0.000 0.299 2 V C -0.106 175.559 176.094 -0.714 0.000 1.054 2 V CA -0.224 61.312 62.300 -1.273 0.000 1.077 2 V CB 1.228 32.303 31.823 -1.247 0.000 0.972 2 V HN 0.639 nan 8.190 nan 0.000 0.484 3 M N 4.748 123.892 119.600 -0.759 0.000 2.537 3 M HA 0.465 4.942 4.480 -0.005 0.000 0.324 3 M C -1.603 174.611 176.300 -0.143 0.000 1.187 3 M CA -2.409 52.779 55.300 -0.188 0.000 0.993 3 M CB 1.135 33.813 32.600 0.130 0.000 1.666 3 M HN 0.406 nan 8.290 nan 0.000 0.461 4 P HA -0.159 nan 4.420 nan 0.000 0.218 4 P C 0.566 177.865 177.300 -0.003 0.000 1.148 4 P CA 1.366 64.438 63.100 -0.046 0.000 0.822 4 P CB -0.027 31.655 31.700 -0.030 0.000 0.784 5 D N -1.634 118.793 120.400 0.045 0.000 2.363 5 D HA 0.035 4.672 4.640 -0.005 0.000 0.226 5 D C 1.486 177.856 176.300 0.116 0.000 1.020 5 D CA 0.849 54.887 54.000 0.064 0.000 0.892 5 D CB -0.988 39.845 40.800 0.055 0.000 0.900 5 D HN 0.240 nan 8.370 nan 0.000 0.531 6 G N -0.943 107.974 108.800 0.195 0.000 2.179 6 G HA2 -0.302 3.654 3.960 -0.005 0.000 0.260 6 G HA3 -0.302 3.654 3.960 -0.005 0.000 0.260 6 G C 0.853 176.005 174.900 0.421 0.000 0.977 6 G CA 0.508 45.784 45.100 0.294 0.000 0.641 6 G HN 0.436 nan 8.290 nan 0.000 0.533 7 V N -0.537 119.585 119.914 0.346 0.000 3.161 7 V HA 0.200 4.316 4.120 -0.005 0.000 0.228 7 V C 1.377 177.465 176.094 -0.010 0.000 1.415 7 V CA 1.301 63.645 62.300 0.074 0.000 1.285 7 V CB 0.516 32.351 31.823 0.020 0.000 1.100 7 V HN 0.302 nan 8.190 nan 0.000 0.478 8 T N 1.990 116.644 114.554 0.167 0.000 2.769 8 T HA 0.445 4.792 4.350 -0.005 0.000 0.293 8 T C 1.120 175.960 174.700 0.234 0.000 0.931 8 T CA 1.165 63.364 62.100 0.166 0.000 1.139 8 T CB 0.394 69.377 68.868 0.192 0.000 0.881 8 T HN 0.883 nan 8.240 nan 0.000 0.532 9 G N 3.442 112.306 108.800 0.107 0.000 2.194 9 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.236 9 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.236 9 G C 0.981 175.810 174.900 -0.117 0.000 0.987 9 G CA 0.484 45.654 45.100 0.116 0.000 0.635 9 G HN 0.675 nan 8.290 nan 0.000 0.520 10 K N 0.544 120.510 120.400 -0.722 0.000 2.026 10 K HA 0.179 4.496 4.320 -0.005 0.000 0.208 10 K C 1.642 178.094 176.600 -0.247 0.000 1.048 10 K CA 1.845 57.419 56.287 -1.188 0.000 0.929 10 K CB -0.188 31.365 32.500 -1.578 0.000 0.713 10 K HN 0.925 nan 8.250 nan 0.000 0.439 11 V N -1.182 118.646 119.914 -0.143 0.000 3.096 11 V HA 0.463 4.580 4.120 -0.005 0.000 0.319 11 V C -2.689 173.284 176.094 -0.202 0.000 1.082 11 V CA -2.726 59.544 62.300 -0.049 0.000 1.022 11 V CB 1.057 32.845 31.823 -0.059 0.000 1.103 11 V HN 0.003 nan 8.190 nan 0.000 0.455 12 P HA 0.202 nan 4.420 nan 0.000 0.268 12 P C -0.306 176.914 177.300 -0.133 0.000 1.205 12 P CA 0.229 63.068 63.100 -0.436 0.000 0.771 12 P CB 0.289 31.680 31.700 -0.514 0.000 0.858 13 S N 2.171 117.856 115.700 -0.026 0.000 2.549 13 S HA 0.195 4.662 4.470 -0.005 0.000 0.286 13 S C 0.157 174.819 174.600 0.104 0.000 1.314 13 S CA -0.166 58.101 58.200 0.112 0.000 1.062 13 S CB -0.297 62.965 63.200 0.105 0.000 0.865 13 S HN 0.250 nan 8.310 nan 0.000 0.498 14 L N 2.510 123.844 121.223 0.184 0.000 2.362 14 L HA 0.817 5.154 4.340 -0.005 0.000 0.275 14 L C 0.688 177.775 176.870 0.362 0.000 0.998 14 L CA -0.385 54.533 54.840 0.131 0.000 0.820 14 L CB 1.774 43.713 42.059 -0.199 0.000 1.270 14 L HN 0.901 nan 8.230 nan 0.000 0.415 15 G N 1.238 110.325 108.800 0.479 0.000 2.474 15 G HA2 0.292 4.248 3.960 -0.005 0.000 0.234 15 G HA3 0.292 4.248 3.960 -0.005 0.000 0.234 15 G C -2.821 172.354 174.900 0.457 0.000 1.204 15 G CA -0.460 44.929 45.100 0.482 0.000 0.939 15 G HN 0.528 nan 8.290 nan 0.000 0.491 16 W N 1.309 122.704 121.300 0.159 0.000 3.274 16 W HA 0.707 5.363 4.660 -0.006 0.000 0.327 16 W C -1.507 175.078 176.519 0.109 0.000 1.172 16 W CA -0.687 56.716 57.345 0.097 0.000 1.217 16 W CB 1.988 31.489 29.460 0.068 0.000 1.376 16 W HN 0.613 nan 8.180 nan 0.000 0.507 17 N N 2.382 120.708 118.700 -0.622 0.000 2.249 17 N HA 0.141 4.877 4.740 -0.005 0.000 0.296 17 N C 0.595 175.495 175.510 -1.016 0.000 1.051 17 N CA 0.221 52.974 53.050 -0.495 0.000 0.815 17 N CB 2.361 40.748 38.487 -0.167 0.000 1.487 17 N HN 0.510 nan 8.380 nan 0.000 0.475 18 S N 2.727 118.072 115.700 -0.592 0.000 2.442 18 S HA -0.094 4.373 4.470 -0.005 0.000 0.236 18 S C 1.594 176.038 174.600 -0.260 0.000 1.007 18 S CA 0.100 58.049 58.200 -0.419 0.000 0.965 18 S CB -0.401 62.930 63.200 0.219 0.000 0.773 18 S HN 0.754 nan 8.310 nan 0.000 0.504 19 W N 2.913 124.008 121.300 -0.342 0.000 2.378 19 W HA -0.096 4.561 4.660 -0.006 0.000 0.313 19 W C 1.215 177.363 176.519 -0.618 0.000 1.197 19 W CA 1.378 58.523 57.345 -0.333 0.000 1.304 19 W CB -0.484 28.852 29.460 -0.206 0.000 1.148 19 W HN 0.319 nan 8.180 nan 0.000 0.494 20 N N 0.702 119.133 118.700 -0.449 0.000 2.453 20 N HA -0.088 4.649 4.740 -0.005 0.000 0.183 20 N C 1.635 176.775 175.510 -0.617 0.000 1.041 20 N CA 1.498 54.217 53.050 -0.552 0.000 0.900 20 N CB -0.663 37.695 38.487 -0.216 0.000 0.961 20 N HN 0.183 nan 8.380 nan 0.000 0.443 21 A N -0.421 121.996 122.820 -0.671 0.000 1.855 21 A HA 0.002 4.319 4.320 -0.005 0.000 0.213 21 A C 1.037 178.156 177.584 -0.776 0.000 1.195 21 A CA 1.035 52.598 52.037 -0.790 0.000 0.610 21 A CB -0.235 18.110 19.000 -1.090 0.000 0.837 21 A HN 0.268 nan 8.150 nan 0.000 0.444 22 Y N -2.618 117.490 120.300 -0.320 0.000 2.448 22 Y HA 0.298 4.845 4.550 -0.005 0.000 0.257 22 Y C 1.044 176.789 175.900 -0.257 0.000 1.089 22 Y CA -0.531 57.452 58.100 -0.196 0.000 1.245 22 Y CB -0.306 38.076 38.460 -0.130 0.000 1.282 22 Y HN 0.561 nan 8.280 nan 0.000 0.529 23 H N -1.730 116.998 119.070 -0.571 0.000 1.452 23 H HA -0.374 4.178 4.556 -0.005 0.000 0.090 23 H C 1.714 176.695 175.328 -0.579 0.000 0.968 23 H CA 1.491 56.768 56.048 -1.286 0.000 1.901 23 H CB -1.477 27.628 29.762 -1.096 0.000 2.257 23 H HN 0.365 nan 8.280 nan 0.000 0.961 24 c N 1.714 120.217 118.600 -0.162 0.000 2.562 24 c HA 0.036 4.602 4.570 -0.005 0.000 0.266 24 c C 0.126 174.282 174.090 0.110 0.000 1.382 24 c CA 0.335 56.742 56.329 0.130 0.000 1.742 24 c CB -1.090 41.548 42.510 0.213 0.000 1.812 24 c HN 0.401 nan 8.230 nan 0.000 0.559 25 D N 2.392 122.830 120.400 0.063 0.000 2.563 25 D HA 0.288 4.925 4.640 -0.005 0.000 0.222 25 D C 0.039 176.337 176.300 -0.003 0.000 1.145 25 D CA 0.372 54.396 54.000 0.039 0.000 1.001 25 D CB -0.076 40.738 40.800 0.023 0.000 1.049 25 D HN 0.636 nan 8.370 nan 0.000 0.515 26 I N -1.469 119.121 120.570 0.033 0.000 2.846 26 I HA 0.739 4.906 4.170 -0.005 0.000 0.307 26 I C -0.650 175.433 176.117 -0.057 0.000 1.053 26 I CA -1.018 60.283 61.300 0.002 0.000 1.050 26 I CB 2.464 40.628 38.000 0.273 0.000 1.239 26 I HN -0.177 nan 8.210 nan 0.000 0.439 27 D N 0.940 121.242 120.400 -0.164 0.000 2.692 27 D HA 0.132 4.769 4.640 -0.005 0.000 0.303 27 D C 0.270 176.403 176.300 -0.278 0.000 1.278 27 D CA -0.675 53.105 54.000 -0.367 0.000 0.852 27 D CB 0.939 41.567 40.800 -0.287 0.000 1.375 27 D HN 0.720 nan 8.370 nan 0.000 0.453 28 E N -0.157 119.775 120.200 -0.447 0.000 2.097 28 E HA -0.259 4.088 4.350 -0.005 0.000 0.196 28 E C 1.587 178.222 176.600 0.058 0.000 1.000 28 E CA 2.062 58.438 56.400 -0.041 0.000 0.804 28 E CB -0.051 29.621 29.700 -0.046 0.000 0.740 28 E HN 0.464 nan 8.360 nan 0.000 0.454 29 S N 0.509 116.161 115.700 -0.079 0.000 2.383 29 S HA -0.208 4.259 4.470 -0.005 0.000 0.229 29 S C 1.835 176.345 174.600 -0.149 0.000 1.030 29 S CA 1.391 59.532 58.200 -0.097 0.000 1.002 29 S CB -0.292 62.835 63.200 -0.122 0.000 0.829 29 S HN 0.224 nan 8.310 nan 0.000 0.467 30 K N 0.105 120.349 120.400 -0.261 0.000 2.097 30 K HA 0.001 4.318 4.320 -0.005 0.000 0.206 30 K C 1.726 178.072 176.600 -0.423 0.000 1.049 30 K CA 1.615 57.643 56.287 -0.431 0.000 0.933 30 K CB -0.377 31.665 32.500 -0.764 0.000 0.717 30 K HN 0.478 nan 8.250 nan 0.000 0.442 31 F N 0.985 120.922 119.950 -0.022 0.000 2.206 31 F HA -0.061 4.463 4.527 -0.006 0.000 0.298 31 F C 2.042 177.778 175.800 -0.106 0.000 1.090 31 F CA 0.772 58.763 58.000 -0.015 0.000 1.323 31 F CB -0.433 38.647 39.000 0.134 0.000 1.028 31 F HN -0.111 nan 8.300 nan 0.000 0.492 32 L N -0.998 120.268 121.223 0.072 0.000 2.056 32 L HA -0.187 4.150 4.340 -0.005 0.000 0.207 32 L C 2.472 179.290 176.870 -0.087 0.000 1.078 32 L CA 1.126 55.962 54.840 -0.006 0.000 0.749 32 L CB -0.827 41.232 42.059 -0.000 0.000 0.901 32 L HN 0.055 nan 8.230 nan 0.000 0.433 33 S N 0.057 115.678 115.700 -0.132 0.000 2.368 33 S HA -0.168 4.299 4.470 -0.005 0.000 0.225 33 S C 2.233 176.683 174.600 -0.251 0.000 1.030 33 S CA 1.210 59.312 58.200 -0.162 0.000 0.999 33 S CB -0.321 62.789 63.200 -0.151 0.000 0.844 33 S HN 0.490 nan 8.310 nan 0.000 0.459 34 A N 1.759 124.331 122.820 -0.413 0.000 1.883 34 A HA 0.028 4.344 4.320 -0.005 0.000 0.217 34 A C 2.380 179.700 177.584 -0.440 0.000 1.186 34 A CA 1.865 53.480 52.037 -0.704 0.000 0.624 34 A CB -1.217 16.839 19.000 -1.574 0.000 0.822 34 A HN 0.522 nan 8.150 nan 0.000 0.444 35 A N -0.235 122.432 122.820 -0.254 0.000 1.883 35 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 35 A C 1.928 179.449 177.584 -0.106 0.000 1.186 35 A CA 1.809 53.772 52.037 -0.124 0.000 0.624 35 A CB -0.615 18.357 19.000 -0.047 0.000 0.822 35 A HN 0.646 nan 8.150 nan 0.000 0.444 36 E N -0.273 119.863 120.200 -0.107 0.000 2.077 36 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 36 E C 1.941 178.486 176.600 -0.092 0.000 0.989 36 E CA 1.185 57.536 56.400 -0.081 0.000 0.800 36 E CB -0.279 29.377 29.700 -0.073 0.000 0.746 36 E HN 0.621 nan 8.360 nan 0.000 0.452 37 L N 0.573 121.717 121.223 -0.131 0.000 2.141 37 L HA -0.144 4.193 4.340 -0.005 0.000 0.209 37 L C 2.352 179.151 176.870 -0.118 0.000 1.094 37 L CA 0.689 55.453 54.840 -0.127 0.000 0.763 37 L CB -0.265 41.701 42.059 -0.155 0.000 0.908 37 L HN 0.155 nan 8.230 nan 0.000 0.437 38 I N -0.917 119.571 120.570 -0.137 0.000 2.208 38 I HA -0.289 3.878 4.170 -0.005 0.000 0.245 38 I C 2.385 178.481 176.117 -0.035 0.000 1.097 38 I CA 1.164 62.414 61.300 -0.083 0.000 1.363 38 I CB -0.270 37.695 38.000 -0.059 0.000 1.051 38 I HN 0.018 nan 8.210 nan 0.000 0.413 39 V N 0.593 120.485 119.914 -0.037 0.000 2.270 39 V HA -0.254 3.863 4.120 -0.005 0.000 0.245 39 V C 2.596 178.677 176.094 -0.022 0.000 1.043 39 V CA 2.226 64.515 62.300 -0.018 0.000 1.014 39 V CB -0.837 30.975 31.823 -0.018 0.000 0.645 39 V HN 0.603 nan 8.190 nan 0.000 0.447 40 S N 1.061 116.739 115.700 -0.036 0.000 2.423 40 S HA -0.150 4.316 4.470 -0.005 0.000 0.231 40 S C 1.984 176.564 174.600 -0.033 0.000 1.014 40 S CA 1.383 59.563 58.200 -0.033 0.000 0.965 40 S CB -0.589 62.587 63.200 -0.039 0.000 0.785 40 S HN 0.714 nan 8.310 nan 0.000 0.495 41 S N 0.433 116.108 115.700 -0.042 0.000 2.522 41 S HA 0.385 4.852 4.470 -0.005 0.000 0.227 41 S C 1.717 176.302 174.600 -0.025 0.000 0.986 41 S CA 0.640 58.815 58.200 -0.042 0.000 0.929 41 S CB -0.724 62.438 63.200 -0.063 0.000 0.769 41 S HN 1.516 nan 8.310 nan 0.000 0.529 42 G N 0.963 109.757 108.800 -0.009 0.000 2.175 42 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.244 42 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.244 42 G C 0.604 175.530 174.900 0.042 0.000 0.982 42 G CA 0.338 45.445 45.100 0.011 0.000 0.641 42 G HN 0.498 nan 8.290 nan 0.000 0.527 43 L N -0.383 120.861 121.223 0.036 0.000 2.083 43 L HA 0.013 4.349 4.340 -0.005 0.000 0.209 43 L C 2.781 179.773 176.870 0.203 0.000 1.083 43 L CA 1.592 56.499 54.840 0.112 0.000 0.752 43 L CB -0.392 41.652 42.059 -0.025 0.000 0.899 43 L HN 0.381 nan 8.230 nan 0.000 0.433 44 L N -0.054 121.237 121.223 0.114 0.000 2.017 44 L HA -0.233 4.103 4.340 -0.005 0.000 0.208 44 L C 2.008 178.923 176.870 0.075 0.000 1.073 44 L CA 1.910 56.809 54.840 0.098 0.000 0.745 44 L CB -0.778 41.311 42.059 0.050 0.000 0.894 44 L HN 0.176 nan 8.230 nan 0.000 0.432 45 D N 0.059 120.494 120.400 0.057 0.000 2.158 45 D HA -0.183 4.454 4.640 -0.005 0.000 0.197 45 D C 2.107 178.435 176.300 0.048 0.000 0.995 45 D CA 1.589 55.613 54.000 0.040 0.000 0.846 45 D CB -0.146 40.671 40.800 0.029 0.000 0.941 45 D HN 0.542 nan 8.370 nan 0.000 0.456 46 A N -0.868 122.006 122.820 0.091 0.000 2.119 46 A HA 0.327 4.643 4.320 -0.005 0.000 0.217 46 A C 1.858 179.455 177.584 0.021 0.000 1.153 46 A CA 1.685 53.779 52.037 0.095 0.000 0.692 46 A CB 0.077 19.198 19.000 0.203 0.000 0.799 46 A HN 0.329 nan 8.150 nan 0.000 0.458 47 G N -3.055 105.756 108.800 0.019 0.000 2.318 47 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.172 47 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.172 47 G C -0.092 174.763 174.900 -0.075 0.000 1.002 47 G CA -0.198 44.859 45.100 -0.072 0.000 0.697 47 G HN 0.301 nan 8.290 nan 0.000 0.483 48 Y N 2.821 123.161 120.300 0.068 0.000 2.637 48 Y HA 0.331 4.878 4.550 -0.006 0.000 0.350 48 Y C 1.537 177.479 175.900 0.069 0.000 1.069 48 Y CA 0.426 58.586 58.100 0.098 0.000 1.397 48 Y CB 0.569 39.096 38.460 0.111 0.000 1.163 48 Y HN 0.359 nan 8.280 nan 0.000 0.527 49 N N 0.979 119.773 118.700 0.158 0.000 2.193 49 N HA -0.019 4.718 4.740 -0.005 0.000 0.210 49 N C -0.847 174.637 175.510 -0.044 0.000 1.215 49 N CA -0.078 52.979 53.050 0.012 0.000 0.901 49 N CB 0.131 38.551 38.487 -0.112 0.000 1.060 49 N HN 0.387 nan 8.380 nan 0.000 0.508 50 Y N 0.999 121.381 120.300 0.136 0.000 2.313 50 Y HA 0.459 5.006 4.550 -0.006 0.000 0.332 50 Y C 0.192 176.187 175.900 0.159 0.000 1.071 50 Y CA -0.723 57.435 58.100 0.097 0.000 1.169 50 Y CB 1.912 40.355 38.460 -0.029 0.000 1.192 50 Y HN -0.266 nan 8.280 nan 0.000 0.487 51 V N 4.717 124.816 119.914 0.309 0.000 2.313 51 V HA 0.310 4.427 4.120 -0.005 0.000 0.278 51 V C -0.760 175.535 176.094 0.335 0.000 1.017 51 V CA -0.923 61.608 62.300 0.384 0.000 0.823 51 V CB 0.690 32.679 31.823 0.276 0.000 1.010 51 V HN 0.680 nan 8.190 nan 0.000 0.443 52 N N 4.616 123.546 118.700 0.383 0.000 2.417 52 N HA 0.545 5.282 4.740 -0.005 0.000 0.274 52 N C -0.453 175.231 175.510 0.290 0.000 0.987 52 N CA -0.420 52.731 53.050 0.169 0.000 0.912 52 N CB 1.959 40.419 38.487 -0.045 0.000 1.177 52 N HN 0.540 nan 8.380 nan 0.000 0.490 53 I N 1.153 121.757 120.570 0.057 0.000 2.471 53 I HA 0.064 4.231 4.170 -0.005 0.000 0.286 53 I C 0.980 177.206 176.117 0.181 0.000 1.079 53 I CA -0.044 61.273 61.300 0.029 0.000 1.398 53 I CB 0.541 38.253 38.000 -0.480 0.000 1.403 53 I HN 0.457 nan 8.210 nan 0.000 0.530 54 D N 4.108 124.690 120.400 0.304 0.000 2.481 54 D HA 0.100 4.736 4.640 -0.005 0.000 0.283 54 D C -0.052 176.236 176.300 -0.020 0.000 1.192 54 D CA -0.306 53.775 54.000 0.134 0.000 1.100 54 D CB 0.613 41.500 40.800 0.145 0.000 1.166 54 D HN 0.459 nan 8.370 nan 0.000 0.584 55 D N -1.261 118.815 120.400 -0.539 0.000 2.361 55 D HA 0.097 4.734 4.640 -0.005 0.000 0.239 55 D C 0.000 176.250 176.300 -0.084 0.000 1.200 55 D CA -0.009 53.666 54.000 -0.540 0.000 0.915 55 D CB 0.590 40.926 40.800 -0.772 0.000 1.170 55 D HN 0.571 nan 8.370 nan 0.000 0.444 56 c N 0.841 119.138 118.600 -0.504 0.000 4.601 56 c HA -0.109 4.458 4.570 -0.005 0.000 0.269 56 c C 1.607 175.540 174.090 -0.261 0.000 1.241 56 c CA 0.025 55.841 56.329 -0.855 0.000 1.867 56 c CB -2.413 39.953 42.510 -0.241 0.000 1.404 56 c HN 0.793 nan 8.230 nan 0.000 0.721 57 W N 1.851 123.102 121.300 -0.082 0.000 2.737 57 W HA 0.307 4.964 4.660 -0.005 0.000 0.262 57 W C 0.733 177.383 176.519 0.219 0.000 1.282 57 W CA 0.906 58.376 57.345 0.209 0.000 1.386 57 W CB -0.987 28.503 29.460 0.050 0.000 1.099 57 W HN 0.634 nan 8.180 nan 0.000 0.621 58 S N 1.131 116.549 115.700 -0.469 0.000 2.713 58 S HA 0.525 4.992 4.470 -0.005 0.000 0.283 58 S C 0.009 174.646 174.600 0.062 0.000 1.161 58 S CA -0.804 57.159 58.200 -0.395 0.000 0.999 58 S CB 1.558 64.169 63.200 -0.981 0.000 1.039 58 S HN 0.071 nan 8.310 nan 0.000 0.548 59 M N 1.838 121.475 119.600 0.062 0.000 2.303 59 M HA 0.097 4.574 4.480 -0.005 0.000 0.350 59 M C 1.493 177.821 176.300 0.047 0.000 1.518 59 M CA -0.014 55.340 55.300 0.090 0.000 1.070 59 M CB 0.347 32.982 32.600 0.058 0.000 1.910 59 M HN 0.878 nan 8.290 nan 0.000 0.458 60 K N 2.215 122.599 120.400 -0.027 0.000 2.147 60 K HA -0.157 4.159 4.320 -0.005 0.000 0.205 60 K C 0.821 177.283 176.600 -0.231 0.000 1.049 60 K CA 1.451 57.510 56.287 -0.380 0.000 0.936 60 K CB 0.182 32.298 32.500 -0.640 0.000 0.722 60 K HN 0.755 nan 8.250 nan 0.000 0.446 61 D N -0.346 119.984 120.400 -0.118 0.000 2.690 61 D HA 0.141 4.777 4.640 -0.005 0.000 0.236 61 D C 0.281 176.551 176.300 -0.049 0.000 1.218 61 D CA 0.291 54.243 54.000 -0.080 0.000 0.829 61 D CB -0.017 40.753 40.800 -0.050 0.000 1.009 61 D HN 0.312 nan 8.370 nan 0.000 0.482 62 G N 0.146 108.915 108.800 -0.053 0.000 2.459 62 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.685 62 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.685 62 G C -0.805 174.073 174.900 -0.036 0.000 1.303 62 G CA -1.207 43.867 45.100 -0.044 0.000 0.907 62 G HN 0.274 nan 8.290 nan 0.000 0.632 63 R N -1.176 119.289 120.500 -0.058 0.000 2.694 63 R HA 0.435 4.772 4.340 -0.005 0.000 0.268 63 R C 0.138 176.444 176.300 0.010 0.000 1.061 63 R CA -0.238 55.834 56.100 -0.047 0.000 1.133 63 R CB 0.811 31.029 30.300 -0.138 0.000 1.020 63 R HN 0.378 nan 8.270 nan 0.000 0.475 64 V N 2.733 122.683 119.914 0.060 0.000 2.357 64 V HA 0.042 4.159 4.120 -0.005 0.000 0.284 64 V C 0.027 176.198 176.094 0.128 0.000 1.018 64 V CA -0.264 62.086 62.300 0.082 0.000 0.841 64 V CB 1.180 33.057 31.823 0.089 0.000 0.991 64 V HN 0.883 nan 8.190 nan 0.000 0.437 65 D N 4.465 124.928 120.400 0.104 0.000 2.737 65 D HA -0.198 4.439 4.640 -0.005 0.000 0.233 65 D C 1.265 177.667 176.300 0.170 0.000 1.155 65 D CA 2.041 56.122 54.000 0.134 0.000 0.667 65 D CB -1.035 39.855 40.800 0.150 0.000 1.060 65 D HN 1.420 nan 8.370 nan 0.000 0.427 66 G N -1.019 107.821 108.800 0.067 0.000 2.176 66 G HA2 -0.317 3.639 3.960 -0.005 0.000 0.253 66 G HA3 -0.317 3.639 3.960 -0.005 0.000 0.253 66 G C 0.122 174.880 174.900 -0.237 0.000 0.979 66 G CA 0.407 45.477 45.100 -0.049 0.000 0.641 66 G HN 0.700 nan 8.290 nan 0.000 0.530 67 H N -0.752 118.299 119.070 -0.031 0.000 2.569 67 H HA 0.636 5.189 4.556 -0.005 0.000 0.357 67 H C 0.653 175.984 175.328 0.005 0.000 1.153 67 H CA -0.823 55.214 56.048 -0.018 0.000 1.193 67 H CB 1.243 31.036 29.762 0.050 0.000 1.602 67 H HN 0.196 nan 8.280 nan 0.000 0.523 68 I N 2.195 122.853 120.570 0.147 0.000 2.517 68 I HA 0.183 4.350 4.170 -0.005 0.000 0.285 68 I C 0.365 176.687 176.117 0.341 0.000 1.106 68 I CA -0.189 61.214 61.300 0.171 0.000 1.402 68 I CB 0.400 38.530 38.000 0.218 0.000 1.399 68 I HN 0.571 nan 8.210 nan 0.000 0.535 69 A N 9.089 132.035 122.820 0.209 0.000 2.274 69 A HA 0.614 4.931 4.320 -0.005 0.000 0.309 69 A C -2.383 175.336 177.584 0.224 0.000 1.226 69 A CA -1.647 50.531 52.037 0.235 0.000 0.853 69 A CB 0.130 19.216 19.000 0.143 0.000 1.146 69 A HN 0.394 nan 8.150 nan 0.000 0.518 70 P HA -0.024 nan 4.420 nan 0.000 0.267 70 P C -0.335 177.115 177.300 0.250 0.000 1.200 70 P CA -0.173 63.117 63.100 0.316 0.000 0.772 70 P CB 0.410 32.142 31.700 0.053 0.000 0.855 71 N N 2.136 121.042 118.700 0.343 0.000 2.402 71 N HA 0.084 4.821 4.740 -0.005 0.000 0.259 71 N C 1.060 176.746 175.510 0.293 0.000 1.167 71 N CA 0.054 53.275 53.050 0.286 0.000 0.949 71 N CB 0.189 38.852 38.487 0.294 0.000 1.212 71 N HN 0.304 nan 8.380 nan 0.000 0.493 72 A N 3.194 126.123 122.820 0.182 0.000 2.015 72 A HA -0.105 4.212 4.320 -0.005 0.000 0.219 72 A C 1.934 179.575 177.584 0.095 0.000 1.163 72 A CA 1.557 53.677 52.037 0.139 0.000 0.646 72 A CB -0.499 18.553 19.000 0.086 0.000 0.806 72 A HN 0.683 nan 8.150 nan 0.000 0.448 73 T N -0.181 114.420 114.554 0.078 0.000 2.720 73 T HA -0.163 4.184 4.350 -0.005 0.000 0.268 73 T C 2.037 176.726 174.700 -0.019 0.000 1.037 73 T CA 1.736 63.855 62.100 0.032 0.000 1.144 73 T CB -0.195 68.694 68.868 0.036 0.000 0.864 73 T HN 0.568 nan 8.240 nan 0.000 0.444 74 R N -0.305 120.179 120.500 -0.025 0.000 2.100 74 R HA 0.131 4.468 4.340 -0.005 0.000 0.220 74 R C 0.027 175.990 176.300 -0.562 0.000 1.091 74 R CA 0.728 56.664 56.100 -0.274 0.000 0.986 74 R CB 0.083 30.234 30.300 -0.248 0.000 0.888 74 R HN 0.337 nan 8.270 nan 0.000 0.444 75 F N 0.808 120.791 119.950 0.055 0.000 2.531 75 F HA 0.308 4.832 4.527 -0.006 0.000 0.333 75 F C -1.715 174.077 175.800 -0.014 0.000 1.292 75 F CA -2.289 55.719 58.000 0.014 0.000 1.184 75 F CB 1.638 40.631 39.000 -0.011 0.000 1.426 75 F HN -0.147 nan 8.300 nan 0.000 0.559 76 P HA -0.137 nan 4.420 nan 0.000 0.222 76 P C 0.500 177.822 177.300 0.038 0.000 1.147 76 P CA 1.413 64.541 63.100 0.046 0.000 0.790 76 P CB 0.415 32.123 31.700 0.014 0.000 0.780 77 D N -0.606 119.818 120.400 0.041 0.000 2.342 77 D HA 0.250 4.886 4.640 -0.005 0.000 0.221 77 D C 1.225 177.505 176.300 -0.033 0.000 1.101 77 D CA 0.514 54.519 54.000 0.008 0.000 0.837 77 D CB 0.303 41.105 40.800 0.004 0.000 0.938 77 D HN 0.125 nan 8.370 nan 0.000 0.508 78 G N 1.231 110.017 108.800 -0.024 0.000 2.829 78 G HA2 -0.255 3.701 3.960 -0.005 0.000 0.628 78 G HA3 -0.255 3.701 3.960 -0.005 0.000 0.628 78 G C 0.783 175.502 174.900 -0.300 0.000 1.412 78 G CA -0.625 44.366 45.100 -0.181 0.000 0.864 78 G HN 0.064 nan 8.290 nan 0.000 0.544 79 I N 1.350 121.526 120.570 -0.657 0.000 2.315 79 I HA -0.083 4.084 4.170 -0.005 0.000 0.248 79 I C 2.674 178.519 176.117 -0.454 0.000 1.117 79 I CA 2.546 63.420 61.300 -0.709 0.000 1.404 79 I CB -1.433 35.968 38.000 -0.997 0.000 1.071 79 I HN 0.797 nan 8.210 nan 0.000 0.419 80 D N 0.998 121.109 120.400 -0.482 0.000 2.123 80 D HA -0.163 4.473 4.640 -0.005 0.000 0.196 80 D C 2.192 178.422 176.300 -0.118 0.000 0.992 80 D CA 1.579 55.477 54.000 -0.169 0.000 0.833 80 D CB -1.152 39.612 40.800 -0.060 0.000 0.954 80 D HN 0.300 nan 8.370 nan 0.000 0.455 81 G N 0.434 109.159 108.800 -0.126 0.000 2.418 81 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.217 81 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.217 81 G C 1.559 176.419 174.900 -0.067 0.000 1.158 81 G CA 0.936 45.996 45.100 -0.067 0.000 0.771 81 G HN 0.320 nan 8.290 nan 0.000 0.545 82 L N 1.474 122.643 121.223 -0.090 0.000 2.046 82 L HA 0.157 4.494 4.340 -0.005 0.000 0.208 82 L C 3.028 179.809 176.870 -0.148 0.000 1.077 82 L CA 2.060 56.853 54.840 -0.078 0.000 0.747 82 L CB -0.822 41.199 42.059 -0.065 0.000 0.896 82 L HN 0.234 nan 8.230 nan 0.000 0.432 83 A N -0.621 122.069 122.820 -0.217 0.000 1.902 83 A HA -0.246 4.071 4.320 -0.005 0.000 0.217 83 A C 2.328 179.679 177.584 -0.390 0.000 1.181 83 A CA 1.961 53.770 52.037 -0.381 0.000 0.623 83 A CB -0.521 18.298 19.000 -0.302 0.000 0.818 83 A HN 0.511 nan 8.150 nan 0.000 0.443 84 K N -0.159 120.164 120.400 -0.128 0.000 2.032 84 K HA -0.192 4.125 4.320 -0.005 0.000 0.209 84 K C 2.099 178.696 176.600 -0.005 0.000 1.048 84 K CA 1.919 58.206 56.287 -0.001 0.000 0.927 84 K CB -0.208 32.304 32.500 0.021 0.000 0.712 84 K HN 0.471 nan 8.250 nan 0.000 0.441 85 K N 0.409 120.787 120.400 -0.036 0.000 2.057 85 K HA -0.093 4.224 4.320 -0.005 0.000 0.206 85 K C 2.109 178.699 176.600 -0.015 0.000 1.050 85 K CA 1.134 57.413 56.287 -0.014 0.000 0.935 85 K CB -0.098 32.395 32.500 -0.011 0.000 0.715 85 K HN -0.071 nan 8.250 nan 0.000 0.439 86 V N 1.170 121.045 119.914 -0.065 0.000 2.358 86 V HA -0.222 3.895 4.120 -0.005 0.000 0.246 86 V C 2.111 178.218 176.094 0.022 0.000 1.047 86 V CA 1.680 63.951 62.300 -0.048 0.000 1.035 86 V CB -0.578 31.188 31.823 -0.095 0.000 0.658 86 V HN 0.331 nan 8.190 nan 0.000 0.452 87 H N 0.480 119.562 119.070 0.020 0.000 2.387 87 H HA -0.032 4.520 4.556 -0.005 0.000 0.299 87 H C 2.330 177.666 175.328 0.014 0.000 1.090 87 H CA 1.429 57.489 56.048 0.021 0.000 1.332 87 H CB -0.652 29.132 29.762 0.036 0.000 1.386 87 H HN 0.448 nan 8.280 nan 0.000 0.516 88 A N 0.716 123.615 122.820 0.131 0.000 2.070 88 A HA -0.061 4.255 4.320 -0.005 0.000 0.220 88 A C 2.269 179.881 177.584 0.047 0.000 1.159 88 A CA 0.809 52.888 52.037 0.071 0.000 0.656 88 A CB -0.652 18.377 19.000 0.047 0.000 0.800 88 A HN 0.334 nan 8.150 nan 0.000 0.453 89 L N -1.259 119.991 121.223 0.045 0.000 2.611 89 L HA 0.239 4.576 4.340 -0.005 0.000 0.229 89 L C 1.509 178.395 176.870 0.028 0.000 1.137 89 L CA 0.440 55.296 54.840 0.026 0.000 0.901 89 L CB -0.173 41.894 42.059 0.013 0.000 1.098 89 L HN 0.528 nan 8.230 nan 0.000 0.456 90 G N 0.514 109.339 108.800 0.042 0.000 2.137 90 G HA2 -0.252 3.704 3.960 -0.005 0.000 0.237 90 G HA3 -0.252 3.704 3.960 -0.005 0.000 0.237 90 G C -0.019 174.895 174.900 0.024 0.000 1.002 90 G CA 0.036 45.153 45.100 0.028 0.000 0.702 90 G HN 0.249 nan 8.290 nan 0.000 0.515 91 L N -1.129 120.128 121.223 0.056 0.000 2.304 91 L HA 0.736 5.073 4.340 -0.005 0.000 0.268 91 L C 0.575 177.509 176.870 0.107 0.000 1.010 91 L CA -1.218 53.645 54.840 0.039 0.000 0.813 91 L CB 1.519 43.603 42.059 0.041 0.000 1.315 91 L HN -0.021 nan 8.230 nan 0.000 0.445 92 K N 0.819 121.228 120.400 0.016 0.000 2.221 92 K HA 0.628 4.945 4.320 -0.005 0.000 0.243 92 K C -1.459 175.231 176.600 0.150 0.000 0.968 92 K CA -0.872 55.475 56.287 0.100 0.000 0.846 92 K CB 2.372 34.747 32.500 -0.208 0.000 1.141 92 K HN 0.175 nan 8.250 nan 0.000 0.434 93 L N 0.911 122.247 121.223 0.189 0.000 2.313 93 L HA 0.514 4.851 4.340 -0.005 0.000 0.283 93 L C -0.351 176.610 176.870 0.152 0.000 1.013 93 L CA 0.105 54.995 54.840 0.084 0.000 0.816 93 L CB 1.591 43.586 42.059 -0.107 0.000 1.236 93 L HN 0.736 nan 8.230 nan 0.000 0.419 94 G N 4.554 113.406 108.800 0.087 0.000 2.441 94 G HA2 0.660 4.616 3.960 -0.005 0.000 0.334 94 G HA3 0.660 4.616 3.960 -0.005 0.000 0.334 94 G C -1.264 173.574 174.900 -0.104 0.000 1.161 94 G CA -0.393 44.739 45.100 0.054 0.000 0.935 94 G HN 0.706 nan 8.290 nan 0.000 0.488 95 I N -0.882 119.609 120.570 -0.133 0.000 3.322 95 I HA 0.761 4.927 4.170 -0.005 0.000 0.313 95 I C -1.779 174.305 176.117 -0.055 0.000 1.129 95 I CA -1.436 59.667 61.300 -0.329 0.000 0.963 95 I CB 2.602 40.143 38.000 -0.765 0.000 1.273 95 I HN 0.515 nan 8.210 nan 0.000 0.473 96 Y N 2.018 122.259 120.300 -0.100 0.000 2.457 96 Y HA 0.707 5.254 4.550 -0.006 0.000 0.343 96 Y C -0.778 175.351 175.900 0.383 0.000 0.994 96 Y CA -0.185 58.026 58.100 0.184 0.000 1.031 96 Y CB 1.830 40.440 38.460 0.249 0.000 1.246 96 Y HN 0.541 nan 8.280 nan 0.000 0.449 97 S N 1.906 117.479 115.700 -0.211 0.000 2.880 97 S HA 0.820 5.286 4.470 -0.005 0.000 0.308 97 S C -1.620 172.728 174.600 -0.420 0.000 1.195 97 S CA -0.497 57.680 58.200 -0.038 0.000 0.866 97 S CB 1.791 65.252 63.200 0.436 0.000 1.254 97 S HN 0.701 nan 8.310 nan 0.000 0.571 98 T N 1.492 115.911 114.554 -0.226 0.000 2.933 98 T HA 0.632 4.979 4.350 -0.005 0.000 0.305 98 T C -0.544 173.744 174.700 -0.687 0.000 1.092 98 T CA -0.174 61.636 62.100 -0.484 0.000 1.008 98 T CB 1.538 70.292 68.868 -0.190 0.000 1.102 98 T HN 0.793 nan 8.240 nan 0.000 0.469 99 A N 2.087 124.217 122.820 -1.149 0.000 3.033 99 A HA 0.652 4.968 4.320 -0.005 0.000 0.250 99 A C 0.835 178.111 177.584 -0.513 0.000 1.633 99 A CA 0.146 51.576 52.037 -1.010 0.000 1.290 99 A CB -0.968 17.184 19.000 -1.412 0.000 1.048 99 A HN 1.029 nan 8.150 nan 0.000 0.648 100 G N -1.334 107.270 108.800 -0.326 0.000 2.634 100 G HA2 0.399 4.356 3.960 -0.005 0.000 0.309 100 G HA3 0.399 4.356 3.960 -0.005 0.000 0.309 100 G C 0.565 175.406 174.900 -0.099 0.000 1.299 100 G CA 0.438 45.429 45.100 -0.182 0.000 0.798 100 G HN 0.488 nan 8.290 nan 0.000 0.490 101 T N -2.563 111.970 114.554 -0.035 0.000 3.067 101 T HA 0.560 4.907 4.350 -0.005 0.000 0.257 101 T C 0.803 175.515 174.700 0.021 0.000 1.105 101 T CA 1.397 63.502 62.100 0.007 0.000 1.104 101 T CB 0.124 69.009 68.868 0.029 0.000 0.925 101 T HN 1.739 nan 8.240 nan 0.000 0.498 102 A N 1.304 124.143 122.820 0.032 0.000 2.606 102 A HA 0.684 5.000 4.320 -0.005 0.000 0.293 102 A C 0.180 177.825 177.584 0.102 0.000 1.082 102 A CA -0.603 51.472 52.037 0.063 0.000 0.685 102 A CB 0.962 19.998 19.000 0.061 0.000 1.284 102 A HN 0.415 nan 8.150 nan 0.000 0.408 103 T N -1.825 112.835 114.554 0.175 0.000 2.726 103 T HA 0.251 4.598 4.350 -0.005 0.000 0.294 103 T C 1.360 176.213 174.700 0.254 0.000 1.013 103 T CA 0.388 62.642 62.100 0.258 0.000 0.996 103 T CB 0.067 69.198 68.868 0.440 0.000 1.016 103 T HN 0.738 nan 8.240 nan 0.000 0.529 104 c N 0.594 119.369 118.600 0.291 0.000 2.411 104 c HA 0.120 4.687 4.570 -0.005 0.000 0.279 104 c C 3.087 177.304 174.090 0.211 0.000 1.288 104 c CA 0.792 57.261 56.329 0.233 0.000 1.764 104 c CB -1.978 40.667 42.510 0.224 0.000 1.974 104 c HN 0.989 nan 8.230 nan 0.000 0.498 105 A N -0.744 122.226 122.820 0.250 0.000 2.251 105 A HA 0.455 4.771 4.320 -0.005 0.000 0.209 105 A C 1.626 179.431 177.584 0.369 0.000 1.187 105 A CA 1.117 53.356 52.037 0.337 0.000 0.823 105 A CB -0.581 18.661 19.000 0.403 0.000 0.846 105 A HN 1.244 nan 8.150 nan 0.000 0.486 106 G N -2.171 106.799 108.800 0.284 0.000 2.131 106 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.201 106 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.201 106 G C -0.123 174.759 174.900 -0.029 0.000 1.000 106 G CA 0.046 45.205 45.100 0.099 0.000 0.680 106 G HN 0.423 nan 8.290 nan 0.000 0.514 107 Y N -0.010 120.315 120.300 0.042 0.000 2.458 107 Y HA 0.545 5.091 4.550 -0.005 0.000 0.322 107 Y C -1.716 174.169 175.900 -0.025 0.000 1.259 107 Y CA -2.431 55.660 58.100 -0.014 0.000 1.302 107 Y CB 1.020 39.443 38.460 -0.061 0.000 1.314 107 Y HN -0.028 nan 8.280 nan 0.000 0.509 108 P HA 0.126 nan 4.420 nan 0.000 0.267 108 P C -1.117 176.208 177.300 0.041 0.000 1.200 108 P CA 0.358 63.457 63.100 -0.002 0.000 0.772 108 P CB 0.621 32.283 31.700 -0.062 0.000 0.855 109 A N 1.615 124.445 122.820 0.016 0.000 2.552 109 A HA 0.602 4.919 4.320 -0.005 0.000 0.288 109 A C 0.539 178.146 177.584 0.038 0.000 1.193 109 A CA -0.243 51.826 52.037 0.053 0.000 0.713 109 A CB 0.726 19.745 19.000 0.033 0.000 1.305 109 A HN 0.290 nan 8.150 nan 0.000 0.424 110 S N -0.501 115.249 115.700 0.083 0.000 2.539 110 S HA 0.151 4.618 4.470 -0.005 0.000 0.221 110 S C 0.266 174.921 174.600 0.093 0.000 0.987 110 S CA -0.210 58.073 58.200 0.138 0.000 0.929 110 S CB -0.212 63.139 63.200 0.251 0.000 0.832 110 S HN 0.552 nan 8.310 nan 0.000 0.492 111 L N 2.822 124.025 121.223 -0.034 0.000 2.534 111 L HA 0.421 4.757 4.340 -0.005 0.000 0.271 111 L C 1.174 177.953 176.870 -0.151 0.000 1.178 111 L CA 1.254 55.963 54.840 -0.220 0.000 0.907 111 L CB -0.496 41.346 42.059 -0.362 0.000 1.164 111 L HN 0.378 nan 8.230 nan 0.000 0.482 112 G N 3.604 112.251 108.800 -0.256 0.000 2.179 112 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.260 112 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.260 112 G C 0.307 174.952 174.900 -0.425 0.000 0.977 112 G CA 0.599 45.521 45.100 -0.297 0.000 0.641 112 G HN 0.653 nan 8.290 nan 0.000 0.533 113 Y N 0.164 120.388 120.300 -0.127 0.000 2.721 113 Y HA 0.427 4.974 4.550 -0.005 0.000 0.251 113 Y C 1.713 177.521 175.900 -0.153 0.000 1.136 113 Y CA 0.147 58.167 58.100 -0.133 0.000 1.142 113 Y CB 0.569 38.953 38.460 -0.127 0.000 1.212 113 Y HN 0.251 nan 8.280 nan 0.000 0.565 114 E N 0.330 120.501 120.200 -0.048 0.000 2.072 114 E HA -0.168 4.179 4.350 -0.005 0.000 0.191 114 E C 1.303 177.828 176.600 -0.125 0.000 0.985 114 E CA 1.686 58.030 56.400 -0.094 0.000 0.801 114 E CB 0.062 29.695 29.700 -0.111 0.000 0.750 114 E HN 0.332 nan 8.360 nan 0.000 0.452 115 D N -0.104 120.232 120.400 -0.107 0.000 2.097 115 D HA -0.100 4.537 4.640 -0.005 0.000 0.197 115 D C 2.042 178.261 176.300 -0.135 0.000 0.984 115 D CA 0.813 54.748 54.000 -0.109 0.000 0.826 115 D CB -0.216 40.533 40.800 -0.085 0.000 0.973 115 D HN 0.017 nan 8.370 nan 0.000 0.460 116 V N 1.743 121.581 119.914 -0.127 0.000 2.287 116 V HA -0.231 3.886 4.120 -0.005 0.000 0.248 116 V C 1.849 177.780 176.094 -0.272 0.000 1.053 116 V CA 1.863 64.063 62.300 -0.166 0.000 1.027 116 V CB -0.394 31.330 31.823 -0.164 0.000 0.646 116 V HN 0.063 nan 8.190 nan 0.000 0.447 117 D N 0.266 120.466 120.400 -0.334 0.000 2.123 117 D HA -0.058 4.579 4.640 -0.005 0.000 0.200 117 D C 2.224 177.942 176.300 -0.971 0.000 0.976 117 D CA 1.498 55.077 54.000 -0.702 0.000 0.831 117 D CB -0.447 40.014 40.800 -0.566 0.000 0.974 117 D HN 0.421 nan 8.370 nan 0.000 0.469 118 A N 1.099 123.625 122.820 -0.490 0.000 1.908 118 A HA -0.091 4.225 4.320 -0.005 0.000 0.218 118 A C 2.298 179.731 177.584 -0.250 0.000 1.181 118 A CA 2.289 54.161 52.037 -0.275 0.000 0.627 118 A CB -0.720 18.197 19.000 -0.139 0.000 0.818 118 A HN 0.242 nan 8.150 nan 0.000 0.445 119 A N -0.276 122.388 122.820 -0.261 0.000 1.898 119 A HA -0.145 4.171 4.320 -0.005 0.000 0.216 119 A C 1.824 179.218 177.584 -0.317 0.000 1.181 119 A CA 1.781 53.697 52.037 -0.201 0.000 0.620 119 A CB -0.499 18.419 19.000 -0.138 0.000 0.819 119 A HN 0.458 nan 8.150 nan 0.000 0.442 120 D N -0.567 119.526 120.400 -0.511 0.000 2.097 120 D HA -0.107 4.530 4.640 -0.005 0.000 0.197 120 D C 1.689 177.329 176.300 -1.099 0.000 0.984 120 D CA 1.096 54.563 54.000 -0.889 0.000 0.826 120 D CB -0.440 39.758 40.800 -1.002 0.000 0.973 120 D HN 0.376 nan 8.370 nan 0.000 0.460 121 F N 1.581 121.105 119.950 -0.710 0.000 2.126 121 F HA -0.109 4.414 4.527 -0.005 0.000 0.299 121 F C 2.543 178.193 175.800 -0.250 0.000 1.096 121 F CA 0.525 58.277 58.000 -0.413 0.000 1.255 121 F CB -1.381 37.514 39.000 -0.176 0.000 0.997 121 F HN -0.082 nan 8.300 nan 0.000 0.479 122 A N -0.006 122.794 122.820 -0.034 0.000 1.902 122 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 122 A C 2.039 179.547 177.584 -0.126 0.000 1.181 122 A CA 1.899 53.915 52.037 -0.035 0.000 0.623 122 A CB -0.866 18.152 19.000 0.030 0.000 0.818 122 A HN 0.267 nan 8.150 nan 0.000 0.443 123 D N -1.046 119.258 120.400 -0.160 0.000 2.178 123 D HA -0.151 4.485 4.640 -0.005 0.000 0.201 123 D C 1.445 177.777 176.300 0.052 0.000 0.980 123 D CA 0.895 54.842 54.000 -0.088 0.000 0.842 123 D CB -0.275 40.447 40.800 -0.130 0.000 0.948 123 D HN 0.708 nan 8.370 nan 0.000 0.472 124 W N 0.296 121.567 121.300 -0.048 0.000 2.800 124 W HA 0.258 4.915 4.660 -0.006 0.000 0.249 124 W C 1.542 177.986 176.519 -0.124 0.000 1.294 124 W CA 0.869 58.173 57.345 -0.068 0.000 1.402 124 W CB -0.692 28.734 29.460 -0.058 0.000 1.126 124 W HN 0.105 nan 8.180 nan 0.000 0.652 125 G N 0.028 108.785 108.800 -0.071 0.000 2.132 125 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.234 125 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.234 125 G C 0.091 174.970 174.900 -0.035 0.000 0.989 125 G CA 0.014 44.951 45.100 -0.271 0.000 0.676 125 G HN 0.005 nan 8.290 nan 0.000 0.522 126 V N 0.894 120.823 119.914 0.024 0.000 2.763 126 V HA 0.206 4.323 4.120 -0.005 0.000 0.306 126 V C 1.107 177.390 176.094 0.315 0.000 1.059 126 V CA 0.982 63.360 62.300 0.129 0.000 1.138 126 V CB 1.253 33.107 31.823 0.052 0.000 0.940 126 V HN 0.351 nan 8.190 nan 0.000 0.489 127 D N 1.908 122.534 120.400 0.378 0.000 2.417 127 D HA 0.128 4.764 4.640 -0.005 0.000 0.207 127 D C -0.442 176.120 176.300 0.436 0.000 1.075 127 D CA 0.577 54.850 54.000 0.455 0.000 0.851 127 D CB 0.966 42.061 40.800 0.491 0.000 0.976 127 D HN 0.529 nan 8.370 nan 0.000 0.505 128 Y N 0.943 121.344 120.300 0.169 0.000 2.436 128 Y HA 0.406 4.952 4.550 -0.006 0.000 0.327 128 Y C -2.240 173.648 175.900 -0.020 0.000 1.138 128 Y CA -1.314 56.821 58.100 0.058 0.000 1.042 128 Y CB 1.224 39.672 38.460 -0.021 0.000 1.302 128 Y HN -0.237 nan 8.280 nan 0.000 0.439 129 L N 6.673 127.902 121.223 0.009 0.000 2.343 129 L HA 0.557 4.894 4.340 -0.005 0.000 0.278 129 L C -1.050 175.845 176.870 0.042 0.000 0.996 129 L CA -0.661 54.188 54.840 0.016 0.000 0.831 129 L CB 1.337 43.359 42.059 -0.061 0.000 1.232 129 L HN 0.658 nan 8.230 nan 0.000 0.413 130 K N 4.266 124.803 120.400 0.228 0.000 2.276 130 K HA 0.240 4.557 4.320 -0.005 0.000 0.285 130 K C -1.791 174.898 176.600 0.149 0.000 1.062 130 K CA -0.406 56.031 56.287 0.250 0.000 0.918 130 K CB 0.541 33.271 32.500 0.383 0.000 1.055 130 K HN 0.612 nan 8.250 nan 0.000 0.477 131 Y N 4.168 124.465 120.300 -0.006 0.000 2.447 131 Y HA 0.220 4.766 4.550 -0.006 0.000 0.325 131 Y C -0.381 175.524 175.900 0.010 0.000 0.976 131 Y CA -1.333 56.729 58.100 -0.064 0.000 1.280 131 Y CB 0.649 39.129 38.460 0.032 0.000 1.104 131 Y HN 0.736 nan 8.280 nan 0.000 0.486 132 D N 1.563 121.792 120.400 -0.285 0.000 2.447 132 D HA 0.101 4.738 4.640 -0.005 0.000 0.265 132 D C -0.000 176.120 176.300 -0.300 0.000 1.250 132 D CA 0.123 54.023 54.000 -0.166 0.000 1.046 132 D CB 1.131 41.926 40.800 -0.008 0.000 1.095 132 D HN 0.582 nan 8.370 nan 0.000 0.555 133 N N -0.971 117.545 118.700 -0.307 0.000 2.241 133 N HA 0.133 4.870 4.740 -0.005 0.000 0.238 133 N C -1.023 174.397 175.510 -0.150 0.000 1.244 133 N CA -0.297 52.455 53.050 -0.496 0.000 0.880 133 N CB 0.096 37.838 38.487 -1.242 0.000 1.179 133 N HN 0.188 nan 8.380 nan 0.000 0.513 134 c N 0.800 119.493 118.600 0.155 0.000 2.500 134 c HA 0.335 4.902 4.570 -0.005 0.000 0.367 134 c C 0.586 174.749 174.090 0.122 0.000 1.283 134 c CA -0.515 55.983 56.329 0.281 0.000 2.456 134 c CB 0.154 42.850 42.510 0.310 0.000 2.457 134 c HN 0.597 nan 8.230 nan 0.000 0.632 135 N N -0.115 118.670 118.700 0.141 0.000 2.756 135 N HA -0.143 4.593 4.740 -0.005 0.000 0.248 135 N C -0.881 174.659 175.510 0.050 0.000 1.062 135 N CA 0.346 53.449 53.050 0.089 0.000 0.696 135 N CB -1.077 37.456 38.487 0.078 0.000 0.946 135 N HN 0.491 nan 8.380 nan 0.000 0.548 136 V N 1.794 121.748 119.914 0.067 0.000 2.432 136 V HA 0.303 4.420 4.120 -0.005 0.000 0.271 136 V C -1.223 174.931 176.094 0.101 0.000 1.046 136 V CA -0.939 61.398 62.300 0.061 0.000 0.945 136 V CB 1.308 33.180 31.823 0.082 0.000 0.992 136 V HN 0.125 nan 8.190 nan 0.000 0.471 137 P HA 0.246 nan 4.420 nan 0.000 0.276 137 P C 0.818 178.209 177.300 0.152 0.000 1.252 137 P CA -0.326 62.852 63.100 0.129 0.000 0.802 137 P CB 0.961 32.745 31.700 0.141 0.000 1.035 138 S N 0.194 115.957 115.700 0.105 0.000 2.365 138 S HA -0.220 4.247 4.470 -0.005 0.000 0.225 138 S C 1.460 176.090 174.600 0.050 0.000 1.039 138 S CA 2.080 60.321 58.200 0.069 0.000 1.033 138 S CB -0.947 62.277 63.200 0.040 0.000 0.887 138 S HN 0.663 nan 8.310 nan 0.000 0.447 139 D N -1.038 119.391 120.400 0.048 0.000 2.371 139 D HA -0.031 4.606 4.640 -0.005 0.000 0.221 139 D C 0.721 176.897 176.300 -0.207 0.000 0.986 139 D CA 0.534 54.487 54.000 -0.079 0.000 0.899 139 D CB 0.008 40.759 40.800 -0.081 0.000 0.902 139 D HN 0.533 nan 8.370 nan 0.000 0.530 140 W N 0.619 121.908 121.300 -0.018 0.000 2.870 140 W HA 0.313 4.970 4.660 -0.006 0.000 0.358 140 W C 0.375 176.891 176.519 -0.005 0.000 1.043 140 W CA -0.483 56.851 57.345 -0.019 0.000 1.692 140 W CB 0.293 29.739 29.460 -0.024 0.000 1.100 140 W HN -0.221 nan 8.180 nan 0.000 0.557 141 Q N 0.913 120.812 119.800 0.164 0.000 2.394 141 Q HA 0.061 4.398 4.340 -0.005 0.000 0.248 141 Q C -0.036 176.012 176.000 0.080 0.000 0.992 141 Q CA -0.096 55.781 55.803 0.123 0.000 0.888 141 Q CB 0.671 29.462 28.738 0.088 0.000 1.257 141 Q HN -0.177 nan 8.270 nan 0.000 0.462 142 D N 1.247 121.714 120.400 0.112 0.000 2.362 142 D HA -0.063 4.574 4.640 -0.005 0.000 0.242 142 D C 0.694 176.977 176.300 -0.028 0.000 1.132 142 D CA 0.183 54.244 54.000 0.102 0.000 0.907 142 D CB 0.883 41.835 40.800 0.254 0.000 1.195 142 D HN 0.611 nan 8.370 nan 0.000 0.429 143 E N 0.803 120.902 120.200 -0.168 0.000 2.106 143 E HA -0.139 4.207 4.350 -0.005 0.000 0.192 143 E C -0.248 175.961 176.600 -0.651 0.000 0.984 143 E CA 1.192 57.302 56.400 -0.483 0.000 0.806 143 E CB 0.295 29.569 29.700 -0.710 0.000 0.750 143 E HN 0.488 nan 8.360 nan 0.000 0.458 144 Y N -1.465 118.770 120.300 -0.109 0.000 2.705 144 Y HA 0.379 4.925 4.550 -0.005 0.000 0.332 144 Y C -0.461 175.551 175.900 0.185 0.000 1.157 144 Y CA -1.502 56.557 58.100 -0.069 0.000 1.091 144 Y CB 1.529 39.799 38.460 -0.318 0.000 1.301 144 Y HN -0.218 nan 8.280 nan 0.000 0.488 145 V N -0.474 119.682 119.914 0.404 0.000 2.630 145 V HA 0.963 5.079 4.120 -0.005 0.000 0.305 145 V C -0.130 176.190 176.094 0.377 0.000 1.046 145 V CA -0.937 61.572 62.300 0.349 0.000 0.934 145 V CB 0.976 32.917 31.823 0.196 0.000 1.003 145 V HN 0.889 nan 8.190 nan 0.000 0.451 146 A N 2.596 125.466 122.820 0.083 0.000 2.271 146 A HA 0.493 4.810 4.320 -0.005 0.000 0.288 146 A C 0.483 178.073 177.584 0.009 0.000 1.094 146 A CA -0.043 51.961 52.037 -0.055 0.000 0.828 146 A CB 0.861 19.423 19.000 -0.730 0.000 1.091 146 A HN 1.579 nan 8.150 nan 0.000 0.493 147 c N 2.551 121.165 118.600 0.024 0.000 2.485 147 c HA 0.317 4.884 4.570 -0.005 0.000 0.408 147 c C 0.217 174.318 174.090 0.017 0.000 1.034 147 c CA -0.464 55.875 56.329 0.016 0.000 1.267 147 c CB -2.432 40.074 42.510 -0.008 0.000 1.703 147 c HN 0.671 nan 8.230 nan 0.000 0.530 148 N N 5.155 123.896 118.700 0.068 0.000 2.558 148 N HA 0.360 5.097 4.740 -0.005 0.000 0.242 148 N C -1.731 173.889 175.510 0.183 0.000 0.979 148 N CA -2.136 51.010 53.050 0.159 0.000 0.931 148 N CB 1.569 40.180 38.487 0.207 0.000 1.122 148 N HN 0.262 nan 8.380 nan 0.000 0.508 149 P HA -0.058 nan 4.420 nan 0.000 0.223 149 P C 0.290 177.681 177.300 0.152 0.000 1.144 149 P CA 0.933 64.085 63.100 0.087 0.000 0.783 149 P CB 0.443 32.140 31.700 -0.005 0.000 0.771 150 D N -2.598 117.929 120.400 0.211 0.000 2.317 150 D HA 0.007 4.644 4.640 -0.005 0.000 0.211 150 D C 0.903 177.096 176.300 -0.178 0.000 0.966 150 D CA 0.887 54.915 54.000 0.047 0.000 0.876 150 D CB -0.198 40.648 40.800 0.076 0.000 0.927 150 D HN 0.221 nan 8.370 nan 0.000 0.519 151 F N -1.060 118.938 119.950 0.081 0.000 2.831 151 F HA 0.216 4.739 4.527 -0.006 0.000 0.334 151 F C 0.237 176.076 175.800 0.064 0.000 1.071 151 F CA -0.176 57.869 58.000 0.074 0.000 1.172 151 F CB 1.177 40.242 39.000 0.109 0.000 1.054 151 F HN -0.338 nan 8.300 nan 0.000 0.572 152 V N 0.679 120.715 119.914 0.202 0.000 2.735 152 V HA 0.239 4.356 4.120 -0.005 0.000 0.310 152 V C -0.159 175.978 176.094 0.070 0.000 1.061 152 V CA -1.579 60.800 62.300 0.131 0.000 0.913 152 V CB 2.120 34.014 31.823 0.118 0.000 1.005 152 V HN -0.069 nan 8.190 nan 0.000 0.428 153 K N 2.573 123.006 120.400 0.054 0.000 2.484 153 K HA 0.262 4.579 4.320 -0.005 0.000 0.280 153 K C 0.031 176.635 176.600 0.008 0.000 1.013 153 K CA 0.164 56.469 56.287 0.030 0.000 1.029 153 K CB 0.463 32.981 32.500 0.029 0.000 0.902 153 K HN 0.969 nan 8.250 nan 0.000 0.481 154 T N 0.766 115.315 114.554 -0.009 0.000 2.924 154 T HA 0.600 4.947 4.350 -0.005 0.000 0.291 154 T C 0.460 175.139 174.700 -0.035 0.000 1.045 154 T CA -0.932 61.140 62.100 -0.047 0.000 1.015 154 T CB 1.845 70.644 68.868 -0.115 0.000 1.103 154 T HN 0.557 nan 8.240 nan 0.000 0.496 155 G N 0.614 109.383 108.800 -0.051 0.000 2.531 155 G HA2 0.635 4.592 3.960 -0.005 0.000 0.281 155 G HA3 0.635 4.592 3.960 -0.005 0.000 0.281 155 G C -2.646 172.231 174.900 -0.039 0.000 1.382 155 G CA -1.766 43.314 45.100 -0.034 0.000 1.045 155 G HN 0.663 nan 8.290 nan 0.000 0.533 156 P HA 0.092 nan 4.420 nan 0.000 0.266 156 P C 0.134 177.412 177.300 -0.037 0.000 1.195 156 P CA 0.403 63.500 63.100 -0.004 0.000 0.768 156 P CB 0.417 32.119 31.700 0.003 0.000 0.838 157 N N 2.233 120.937 118.700 0.006 0.000 2.741 157 N HA -0.185 4.552 4.740 -0.005 0.000 0.250 157 N C 0.673 176.008 175.510 -0.292 0.000 1.115 157 N CA 1.711 54.754 53.050 -0.011 0.000 0.724 157 N CB -1.720 36.750 38.487 -0.029 0.000 1.090 157 N HN 0.839 nan 8.380 nan 0.000 0.558 158 G N -1.447 107.095 108.800 -0.431 0.000 2.198 158 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.260 158 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.260 158 G C 0.182 174.760 174.900 -0.537 0.000 1.025 158 G CA 1.107 45.660 45.100 -0.913 0.000 0.769 158 G HN 1.358 nan 8.290 nan 0.000 0.507 159 T N -2.273 112.105 114.554 -0.295 0.000 2.913 159 T HA 0.609 4.956 4.350 -0.005 0.000 0.287 159 T C 0.487 175.107 174.700 -0.134 0.000 1.008 159 T CA -0.270 61.713 62.100 -0.196 0.000 1.067 159 T CB 2.295 71.084 68.868 -0.131 0.000 0.996 159 T HN 0.542 nan 8.240 nan 0.000 0.513 160 c N 2.541 121.083 118.600 -0.097 0.000 2.435 160 c HA 0.938 5.505 4.570 -0.005 0.000 0.333 160 c C 0.816 174.885 174.090 -0.035 0.000 1.202 160 c CA -0.564 55.734 56.329 -0.052 0.000 1.830 160 c CB 1.029 43.522 42.510 -0.029 0.000 2.326 160 c HN 1.226 nan 8.230 nan 0.000 0.507 161 T N -2.274 112.268 114.554 -0.020 0.000 2.883 161 T HA 0.413 4.759 4.350 -0.005 0.000 0.301 161 T C 0.607 175.305 174.700 -0.004 0.000 1.158 161 T CA -0.073 62.018 62.100 -0.015 0.000 1.007 161 T CB 1.238 70.097 68.868 -0.016 0.000 1.186 161 T HN 0.666 nan 8.240 nan 0.000 0.499 162 T N -0.746 113.804 114.554 -0.007 0.000 3.035 162 T HA 0.115 4.461 4.350 -0.005 0.000 0.268 162 T C 2.236 176.941 174.700 0.009 0.000 1.109 162 T CA 0.745 62.846 62.100 0.002 0.000 1.119 162 T CB -0.605 68.258 68.868 -0.008 0.000 0.900 162 T HN 0.883 nan 8.240 nan 0.000 0.503 163 A N 1.848 124.670 122.820 0.004 0.000 1.898 163 A HA 0.164 4.481 4.320 -0.005 0.000 0.216 163 A C 2.326 179.917 177.584 0.012 0.000 1.181 163 A CA 1.060 53.101 52.037 0.007 0.000 0.620 163 A CB -0.797 18.205 19.000 0.003 0.000 0.819 163 A HN 0.522 nan 8.150 nan 0.000 0.442 164 L N -1.143 120.086 121.223 0.010 0.000 2.109 164 L HA -0.009 4.328 4.340 -0.005 0.000 0.207 164 L C 0.381 177.267 176.870 0.026 0.000 1.086 164 L CA 0.972 55.821 54.840 0.015 0.000 0.760 164 L CB -0.024 42.039 42.059 0.008 0.000 0.910 164 L HN 0.304 nan 8.230 nan 0.000 0.437 165 D N -1.553 118.865 120.400 0.031 0.000 2.386 165 D HA 0.188 4.825 4.640 -0.005 0.000 0.247 165 D C -2.133 174.196 176.300 0.048 0.000 1.336 165 D CA -1.633 52.395 54.000 0.047 0.000 0.976 165 D CB 1.800 42.636 40.800 0.061 0.000 1.257 165 D HN -0.219 nan 8.370 nan 0.000 0.570 166 P HA -0.069 nan 4.420 nan 0.000 0.226 166 P C 1.144 178.491 177.300 0.078 0.000 1.146 166 P CA 1.099 64.229 63.100 0.050 0.000 0.773 166 P CB 0.225 31.952 31.700 0.045 0.000 0.772 167 T N -4.507 110.108 114.554 0.101 0.000 3.086 167 T HA 0.127 4.474 4.350 -0.005 0.000 0.250 167 T C 0.542 175.356 174.700 0.191 0.000 1.074 167 T CA -0.393 61.807 62.100 0.168 0.000 0.988 167 T CB -0.775 68.180 68.868 0.144 0.000 0.988 167 T HN -0.136 nan 8.240 nan 0.000 0.530 168 L N 3.102 124.384 121.223 0.099 0.000 2.540 168 L HA 0.480 4.817 4.340 -0.005 0.000 0.276 168 L C 0.645 177.461 176.870 -0.090 0.000 1.212 168 L CA -0.297 54.578 54.840 0.058 0.000 0.893 168 L CB -0.409 41.667 42.059 0.029 0.000 1.138 168 L HN 0.390 nan 8.230 nan 0.000 0.491 169 A N 7.390 130.131 122.820 -0.132 0.000 2.520 169 A HA 0.415 4.732 4.320 -0.005 0.000 0.235 169 A C -2.130 175.193 177.584 -0.435 0.000 1.065 169 A CA -0.856 50.817 52.037 -0.607 0.000 0.764 169 A CB -0.968 17.786 19.000 -0.410 0.000 1.002 169 A HN 0.724 nan 8.150 nan 0.000 0.502 170 P HA 0.271 nan 4.420 nan 0.000 0.271 170 P C -2.630 174.606 177.300 -0.107 0.000 1.233 170 P CA -1.217 61.721 63.100 -0.270 0.000 0.789 170 P CB -0.705 30.842 31.700 -0.255 0.000 0.951 171 P HA 0.142 nan 4.420 nan 0.000 0.268 171 P C 0.968 178.275 177.300 0.012 0.000 1.204 171 P CA 0.998 64.097 63.100 -0.003 0.000 0.768 171 P CB -0.066 31.627 31.700 -0.012 0.000 0.842 172 G N 1.328 110.154 108.800 0.043 0.000 2.176 172 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.253 172 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.253 172 G C -0.013 174.903 174.900 0.026 0.000 0.979 172 G CA -0.310 44.809 45.100 0.031 0.000 0.641 172 G HN 0.585 nan 8.290 nan 0.000 0.530 173 Y N 2.076 122.318 120.300 -0.098 0.000 2.620 173 Y HA 0.387 4.934 4.550 -0.006 0.000 0.330 173 Y C 0.420 176.200 175.900 -0.199 0.000 1.186 173 Y CA 0.334 58.305 58.100 -0.215 0.000 1.467 173 Y CB 0.748 38.980 38.460 -0.381 0.000 1.262 173 Y HN 0.130 nan 8.280 nan 0.000 0.550 174 D N 5.836 125.788 120.400 -0.747 0.000 2.441 174 D HA 0.015 4.652 4.640 -0.005 0.000 0.221 174 D C -0.093 175.865 176.300 -0.571 0.000 1.156 174 D CA -0.232 53.495 54.000 -0.456 0.000 0.896 174 D CB 0.005 40.590 40.800 -0.359 0.000 1.028 174 D HN 0.718 nan 8.370 nan 0.000 0.509 175 W N 1.929 123.201 121.300 -0.047 0.000 2.465 175 W HA -0.139 4.518 4.660 -0.005 0.000 0.268 175 W C 2.531 178.968 176.519 -0.137 0.000 1.242 175 W CA 0.801 58.210 57.345 0.106 0.000 1.248 175 W CB -0.032 29.648 29.460 0.366 0.000 1.118 175 W HN 0.473 nan 8.180 nan 0.000 0.587 176 S N -0.800 114.927 115.700 0.044 0.000 2.507 176 S HA -0.122 4.345 4.470 -0.005 0.000 0.235 176 S C 1.403 175.833 174.600 -0.283 0.000 0.988 176 S CA 1.364 59.462 58.200 -0.170 0.000 0.944 176 S CB -0.838 62.371 63.200 0.015 0.000 0.762 176 S HN 0.237 nan 8.310 nan 0.000 0.526 177 T N -0.305 114.097 114.554 -0.253 0.000 3.182 177 T HA 0.361 4.708 4.350 -0.005 0.000 0.277 177 T C 0.532 175.108 174.700 -0.207 0.000 1.013 177 T CA -0.013 61.946 62.100 -0.234 0.000 0.900 177 T CB -0.139 68.605 68.868 -0.208 0.000 1.098 177 T HN 0.452 nan 8.240 nan 0.000 0.543 178 S N 1.235 116.835 115.700 -0.167 0.000 2.596 178 S HA 0.321 4.788 4.470 -0.005 0.000 0.260 178 S C 1.329 175.920 174.600 -0.014 0.000 1.336 178 S CA -0.831 57.362 58.200 -0.012 0.000 0.993 178 S CB 0.976 64.341 63.200 0.275 0.000 0.923 178 S HN 0.067 nan 8.310 nan 0.000 0.567 179 K N 0.974 121.412 120.400 0.062 0.000 2.147 179 K HA -0.040 4.277 4.320 -0.005 0.000 0.205 179 K C 2.411 179.128 176.600 0.195 0.000 1.049 179 K CA 1.265 57.625 56.287 0.121 0.000 0.936 179 K CB -0.892 31.686 32.500 0.131 0.000 0.722 179 K HN 0.630 nan 8.250 nan 0.000 0.446 180 S N 1.027 116.840 115.700 0.189 0.000 2.368 180 S HA -0.134 4.333 4.470 -0.005 0.000 0.225 180 S C 2.096 176.742 174.600 0.076 0.000 1.030 180 S CA 1.257 59.600 58.200 0.237 0.000 0.999 180 S CB -0.179 63.208 63.200 0.312 0.000 0.844 180 S HN 0.449 nan 8.310 nan 0.000 0.459 181 A N 1.250 123.823 122.820 -0.411 0.000 1.908 181 A HA -0.183 4.133 4.320 -0.005 0.000 0.218 181 A C 2.025 179.427 177.584 -0.304 0.000 1.181 181 A CA 1.808 53.247 52.037 -0.997 0.000 0.627 181 A CB -0.616 17.635 19.000 -1.248 0.000 0.818 181 A HN 0.604 nan 8.150 nan 0.000 0.445 182 E N -0.429 119.718 120.200 -0.089 0.000 2.077 182 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 182 E C 2.300 178.975 176.600 0.126 0.000 0.989 182 E CA 1.022 57.466 56.400 0.073 0.000 0.800 182 E CB -0.087 29.735 29.700 0.204 0.000 0.746 182 E HN 0.596 nan 8.360 nan 0.000 0.452 183 R N -0.663 119.908 120.500 0.120 0.000 2.073 183 R HA -0.126 4.211 4.340 -0.005 0.000 0.234 183 R C 2.260 178.472 176.300 -0.147 0.000 1.134 183 R CA 1.608 57.634 56.100 -0.124 0.000 0.952 183 R CB -0.312 29.852 30.300 -0.228 0.000 0.850 183 R HN 0.226 nan 8.270 nan 0.000 0.433 184 F N -0.354 119.650 119.950 0.091 0.000 2.206 184 F HA -0.005 4.519 4.527 -0.005 0.000 0.298 184 F C 2.541 178.413 175.800 0.120 0.000 1.090 184 F CA 1.265 59.381 58.000 0.194 0.000 1.323 184 F CB -0.632 38.558 39.000 0.317 0.000 1.028 184 F HN 0.139 nan 8.300 nan 0.000 0.492 185 G N -0.387 108.531 108.800 0.196 0.000 2.432 185 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.219 185 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.219 185 G C 1.882 176.811 174.900 0.048 0.000 1.135 185 G CA 0.754 45.918 45.100 0.107 0.000 0.767 185 G HN 0.427 nan 8.290 nan 0.000 0.550 186 A N 0.262 123.095 122.820 0.021 0.000 1.933 186 A HA -0.001 4.316 4.320 -0.005 0.000 0.218 186 A C 2.279 179.828 177.584 -0.059 0.000 1.175 186 A CA 2.217 54.241 52.037 -0.022 0.000 0.628 186 A CB -0.299 18.667 19.000 -0.055 0.000 0.814 186 A HN 0.404 nan 8.150 nan 0.000 0.444 187 M N -0.420 119.130 119.600 -0.084 0.000 2.236 187 M HA 0.028 4.504 4.480 -0.005 0.000 0.266 187 M C 2.036 178.266 176.300 -0.117 0.000 1.070 187 M CA 1.592 56.773 55.300 -0.198 0.000 1.137 187 M CB -0.550 31.721 32.600 -0.548 0.000 1.378 187 M HN 0.462 nan 8.290 nan 0.000 0.426 188 R N 0.066 120.551 120.500 -0.025 0.000 2.112 188 R HA -0.241 4.096 4.340 -0.005 0.000 0.242 188 R C 1.654 177.946 176.300 -0.013 0.000 1.137 188 R CA 2.318 58.423 56.100 0.009 0.000 0.944 188 R CB -0.576 29.762 30.300 0.063 0.000 0.857 188 R HN 0.442 nan 8.270 nan 0.000 0.435 189 N N 0.259 118.949 118.700 -0.015 0.000 2.142 189 N HA -0.106 4.631 4.740 -0.005 0.000 0.186 189 N C 1.613 177.102 175.510 -0.035 0.000 1.023 189 N CA 1.469 54.507 53.050 -0.020 0.000 0.852 189 N CB -0.455 38.023 38.487 -0.016 0.000 0.998 189 N HN 0.369 nan 8.380 nan 0.000 0.424 190 A N 1.289 124.077 122.820 -0.054 0.000 1.877 190 A HA -0.051 4.265 4.320 -0.005 0.000 0.216 190 A C 2.338 179.889 177.584 -0.055 0.000 1.186 190 A CA 0.966 52.963 52.037 -0.066 0.000 0.620 190 A CB -0.802 18.141 19.000 -0.096 0.000 0.822 190 A HN 0.217 nan 8.150 nan 0.000 0.443 191 L N -0.825 120.367 121.223 -0.052 0.000 2.131 191 L HA -0.174 4.162 4.340 -0.005 0.000 0.210 191 L C 2.958 179.824 176.870 -0.007 0.000 1.092 191 L CA 0.974 55.801 54.840 -0.022 0.000 0.759 191 L CB -0.478 41.571 42.059 -0.017 0.000 0.903 191 L HN 0.438 nan 8.230 nan 0.000 0.435 192 A N -0.134 122.677 122.820 -0.014 0.000 2.066 192 A HA -0.138 4.178 4.320 -0.005 0.000 0.218 192 A C 2.177 179.754 177.584 -0.012 0.000 1.157 192 A CA 1.071 53.101 52.037 -0.011 0.000 0.670 192 A CB -0.239 18.752 19.000 -0.015 0.000 0.804 192 A HN 0.316 nan 8.150 nan 0.000 0.453 193 K N -0.091 120.299 120.400 -0.016 0.000 2.486 193 K HA 0.015 4.332 4.320 -0.005 0.000 0.194 193 K C 0.085 176.680 176.600 -0.008 0.000 1.033 193 K CA 0.261 56.538 56.287 -0.016 0.000 1.004 193 K CB 0.096 32.581 32.500 -0.024 0.000 0.798 193 K HN 0.446 nan 8.250 nan 0.000 0.495 194 Q N 0.042 119.843 119.800 0.002 0.000 2.260 194 Q HA 0.151 4.487 4.340 -0.005 0.000 0.242 194 Q C 0.192 176.214 176.000 0.037 0.000 0.932 194 Q CA 0.046 55.860 55.803 0.019 0.000 0.891 194 Q CB 1.598 30.358 28.738 0.036 0.000 1.222 194 Q HN -0.122 nan 8.270 nan 0.000 0.453 195 S N 1.178 116.910 115.700 0.053 0.000 2.582 195 S HA 0.109 4.576 4.470 -0.005 0.000 0.249 195 S C -0.191 174.486 174.600 0.128 0.000 1.072 195 S CA -0.187 58.050 58.200 0.062 0.000 1.115 195 S CB -0.245 62.984 63.200 0.048 0.000 0.790 195 S HN 0.390 nan 8.310 nan 0.000 0.459 196 H N 1.215 120.298 119.070 0.022 0.000 2.947 196 H HA 0.221 4.773 4.556 -0.005 0.000 0.354 196 H C -1.231 174.125 175.328 0.046 0.000 1.085 196 H CA -0.368 55.703 56.048 0.038 0.000 1.253 196 H CB 1.402 31.196 29.762 0.054 0.000 1.757 196 H HN 0.282 nan 8.280 nan 0.000 0.523 197 E N 5.816 125.872 120.200 -0.240 0.000 2.217 197 E HA 0.255 4.602 4.350 -0.005 0.000 0.279 197 E C -0.680 175.947 176.600 0.046 0.000 1.068 197 E CA -0.263 56.091 56.400 -0.077 0.000 0.882 197 E CB 0.318 29.960 29.700 -0.097 0.000 1.039 197 E HN 0.400 nan 8.360 nan 0.000 0.418 198 I N 6.187 126.819 120.570 0.102 0.000 2.439 198 I HA 0.187 4.354 4.170 -0.005 0.000 0.285 198 I C -0.040 176.114 176.117 0.062 0.000 1.021 198 I CA -1.228 60.152 61.300 0.133 0.000 1.091 198 I CB 1.585 39.672 38.000 0.147 0.000 1.242 198 I HN 0.363 nan 8.210 nan 0.000 0.439 199 V N 4.608 124.547 119.914 0.042 0.000 2.834 199 V HA 0.489 4.606 4.120 -0.005 0.000 0.301 199 V C -0.527 175.440 176.094 -0.211 0.000 1.066 199 V CA -0.580 61.687 62.300 -0.054 0.000 1.052 199 V CB 1.761 33.555 31.823 -0.048 0.000 1.021 199 V HN 0.581 nan 8.190 nan 0.000 0.480 200 L N 4.026 125.155 121.223 -0.155 0.000 2.298 200 L HA 0.634 4.971 4.340 -0.005 0.000 0.284 200 L C 0.216 177.002 176.870 -0.140 0.000 1.013 200 L CA 0.213 54.972 54.840 -0.134 0.000 0.824 200 L CB 1.423 43.483 42.059 0.000 0.000 1.221 200 L HN 1.011 nan 8.230 nan 0.000 0.418 201 S N 6.533 122.108 115.700 -0.209 0.000 2.422 201 S HA 0.543 5.010 4.470 -0.005 0.000 0.298 201 S C -0.204 174.461 174.600 0.108 0.000 1.118 201 S CA -0.655 57.495 58.200 -0.083 0.000 1.083 201 S CB 0.250 63.399 63.200 -0.086 0.000 0.971 201 S HN 0.653 nan 8.310 nan 0.000 0.478 202 M N 4.990 124.657 119.600 0.111 0.000 2.365 202 M HA 0.251 4.728 4.480 -0.005 0.000 0.350 202 M C -0.194 176.074 176.300 -0.053 0.000 1.274 202 M CA -0.377 54.969 55.300 0.076 0.000 1.252 202 M CB 0.441 32.959 32.600 -0.135 0.000 1.297 202 M HN 0.675 nan 8.290 nan 0.000 0.438 203 C N 5.355 124.686 119.300 0.052 0.000 2.400 203 C HA 0.291 4.747 4.460 -0.005 0.000 0.457 203 C C 1.246 175.998 174.990 -0.396 0.000 1.020 203 C CA -0.147 58.860 59.018 -0.019 0.000 1.258 203 C CB -1.453 26.365 27.740 0.129 0.000 1.532 203 C HN 0.984 nan 8.230 nan 0.000 0.537 204 I N 3.785 124.047 120.570 -0.514 0.000 4.154 204 I HA 0.243 4.410 4.170 -0.005 0.000 0.334 204 I C 0.133 175.944 176.117 -0.509 0.000 1.371 204 I CA 0.010 60.845 61.300 -0.775 0.000 1.110 204 I CB 0.009 37.563 38.000 -0.742 0.000 1.085 204 I HN 0.797 nan 8.210 nan 0.000 0.398 205 W N 0.663 121.940 121.300 -0.039 0.000 3.456 205 W HA -0.214 4.442 4.660 -0.006 0.000 0.314 205 W C 1.255 177.798 176.519 0.040 0.000 1.192 205 W CA 0.694 58.081 57.345 0.070 0.000 0.654 205 W CB -2.478 27.071 29.460 0.147 0.000 2.251 205 W HN 0.470 nan 8.180 nan 0.000 1.360 206 G N -0.928 107.904 108.800 0.054 0.000 2.162 206 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.260 206 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.260 206 G C 0.629 175.447 174.900 -0.138 0.000 0.976 206 G CA 0.645 45.720 45.100 -0.041 0.000 0.655 206 G HN 0.314 nan 8.290 nan 0.000 0.533 207 Q N -0.818 118.845 119.800 -0.228 0.000 2.471 207 Q HA 0.550 4.887 4.340 -0.005 0.000 0.223 207 Q C 1.307 177.100 176.000 -0.345 0.000 1.045 207 Q CA 0.608 56.238 55.803 -0.288 0.000 0.956 207 Q CB 0.747 29.297 28.738 -0.313 0.000 1.249 207 Q HN 1.639 nan 8.270 nan 0.000 0.549 208 A N 1.513 124.040 122.820 -0.488 0.000 2.832 208 A HA -0.244 4.073 4.320 -0.005 0.000 0.280 208 A C 0.343 177.590 177.584 -0.563 0.000 1.464 208 A CA 1.210 52.835 52.037 -0.688 0.000 0.804 208 A CB -2.120 16.942 19.000 0.104 0.000 1.020 208 A HN 0.924 nan 8.150 nan 0.000 0.563 209 D N -2.742 117.255 120.400 -0.671 0.000 2.692 209 D HA -0.182 4.454 4.640 -0.005 0.000 0.233 209 D C 0.610 176.669 176.300 -0.403 0.000 1.172 209 D CA 1.297 55.107 54.000 -0.316 0.000 0.636 209 D CB -1.152 39.482 40.800 -0.277 0.000 1.028 209 D HN 1.436 nan 8.370 nan 0.000 0.419 210 V N 0.451 119.854 119.914 -0.851 0.000 2.660 210 V HA -0.276 3.841 4.120 -0.005 0.000 0.257 210 V C 1.927 177.032 176.094 -1.648 0.000 1.088 210 V CA 2.290 63.545 62.300 -1.742 0.000 1.106 210 V CB -0.555 30.317 31.823 -1.584 0.000 0.686 210 V HN 0.483 nan 8.190 nan 0.000 0.481 211 F N 1.521 121.006 119.950 -0.775 0.000 2.154 211 F HA -0.204 4.320 4.527 -0.005 0.000 0.301 211 F C 2.757 178.276 175.800 -0.469 0.000 1.087 211 F CA 1.808 59.491 58.000 -0.527 0.000 1.274 211 F CB -1.166 37.735 39.000 -0.165 0.000 1.009 211 F HN 0.423 nan 8.300 nan 0.000 0.485 212 S N -0.430 115.149 115.700 -0.202 0.000 2.446 212 S HA -0.105 4.362 4.470 -0.005 0.000 0.225 212 S C 1.521 176.086 174.600 -0.059 0.000 1.016 212 S CA 0.688 58.862 58.200 -0.042 0.000 0.943 212 S CB -0.781 62.502 63.200 0.139 0.000 0.786 212 S HN 0.706 nan 8.310 nan 0.000 0.508 213 W N 0.617 121.788 121.300 -0.216 0.000 2.871 213 W HA 0.539 5.196 4.660 -0.005 0.000 0.340 213 W C 1.440 177.758 176.519 -0.336 0.000 1.058 213 W CA -0.052 57.174 57.345 -0.199 0.000 1.633 213 W CB -0.620 28.779 29.460 -0.102 0.000 1.067 213 W HN 0.270 nan 8.180 nan 0.000 0.554 214 G N 2.578 110.738 108.800 -1.067 0.000 2.440 214 G HA2 -0.402 3.554 3.960 -0.005 0.000 0.218 214 G HA3 -0.402 3.554 3.960 -0.005 0.000 0.218 214 G C 1.382 175.939 174.900 -0.572 0.000 1.154 214 G CA 1.608 45.950 45.100 -1.262 0.000 0.767 214 G HN 0.235 nan 8.290 nan 0.000 0.552 215 N N 1.063 119.496 118.700 -0.445 0.000 2.289 215 N HA -0.120 4.617 4.740 -0.005 0.000 0.184 215 N C 2.331 177.893 175.510 0.086 0.000 1.016 215 N CA 1.509 54.600 53.050 0.068 0.000 0.872 215 N CB -0.256 38.315 38.487 0.140 0.000 0.973 215 N HN 0.327 nan 8.380 nan 0.000 0.433 216 S N -2.805 112.923 115.700 0.046 0.000 2.607 216 S HA 0.047 4.514 4.470 -0.005 0.000 0.224 216 S C 1.292 175.957 174.600 0.108 0.000 0.969 216 S CA 0.997 59.244 58.200 0.078 0.000 0.927 216 S CB -0.002 63.254 63.200 0.092 0.000 0.772 216 S HN 0.235 nan 8.310 nan 0.000 0.533 217 T N -0.152 114.487 114.554 0.142 0.000 3.075 217 T HA 0.509 4.855 4.350 -0.005 0.000 0.251 217 T C 0.744 175.552 174.700 0.180 0.000 0.979 217 T CA 0.327 62.541 62.100 0.190 0.000 1.033 217 T CB 0.613 69.681 68.868 0.334 0.000 1.104 217 T HN 0.576 nan 8.240 nan 0.000 0.473 218 G N 0.650 109.574 108.800 0.207 0.000 2.788 218 G HA2 0.560 4.517 3.960 -0.005 0.000 0.293 218 G HA3 0.560 4.517 3.960 -0.005 0.000 0.293 218 G C 0.240 175.303 174.900 0.272 0.000 1.392 218 G CA -0.623 44.602 45.100 0.208 0.000 0.810 218 G HN 0.299 nan 8.290 nan 0.000 0.508 219 I N -1.852 118.824 120.570 0.178 0.000 3.427 219 I HA 0.368 4.534 4.170 -0.005 0.000 0.288 219 I C 0.631 176.756 176.117 0.014 0.000 1.249 219 I CA 0.527 61.929 61.300 0.170 0.000 1.421 219 I CB 0.251 38.340 38.000 0.148 0.000 1.086 219 I HN 0.429 nan 8.210 nan 0.000 0.448 220 S N 0.008 115.687 115.700 -0.035 0.000 2.565 220 S HA 0.629 5.096 4.470 -0.005 0.000 0.269 220 S C -1.803 172.727 174.600 -0.116 0.000 1.153 220 S CA -0.776 57.209 58.200 -0.358 0.000 0.835 220 S CB 0.752 63.822 63.200 -0.216 0.000 1.122 220 S HN 0.488 nan 8.310 nan 0.000 0.462 221 W N 0.385 121.612 121.300 -0.121 0.000 3.211 221 W HA 0.711 5.368 4.660 -0.006 0.000 0.335 221 W C -0.465 175.952 176.519 -0.169 0.000 1.113 221 W CA -1.074 56.132 57.345 -0.231 0.000 1.235 221 W CB 0.901 30.091 29.460 -0.450 0.000 1.365 221 W HN 0.566 nan 8.180 nan 0.000 0.476 222 R N 3.555 124.075 120.500 0.032 0.000 2.638 222 R HA 0.085 4.422 4.340 -0.005 0.000 0.268 222 R C 0.586 176.942 176.300 0.093 0.000 1.006 222 R CA 0.149 56.299 56.100 0.084 0.000 1.088 222 R CB 0.680 31.084 30.300 0.174 0.000 0.950 222 R HN 0.894 nan 8.270 nan 0.000 0.419 223 M N -1.494 118.203 119.600 0.162 0.000 2.347 223 M HA 0.209 4.685 4.480 -0.005 0.000 0.302 223 M C -0.215 176.288 176.300 0.339 0.000 1.051 223 M CA -0.496 54.962 55.300 0.263 0.000 0.988 223 M CB 0.320 33.177 32.600 0.429 0.000 1.475 223 M HN 0.349 nan 8.290 nan 0.000 0.530 224 S N -2.301 113.593 115.700 0.324 0.000 2.625 224 S HA 0.663 5.130 4.470 -0.005 0.000 0.271 224 S C -1.064 173.774 174.600 0.397 0.000 1.161 224 S CA -1.016 57.393 58.200 0.348 0.000 0.820 224 S CB 1.400 64.740 63.200 0.233 0.000 1.137 224 S HN 0.161 nan 8.310 nan 0.000 0.470 225 D N 0.745 121.326 120.400 0.302 0.000 2.363 225 D HA 0.246 4.883 4.640 -0.005 0.000 0.240 225 D C -0.540 175.792 176.300 0.053 0.000 1.236 225 D CA 0.302 54.353 54.000 0.086 0.000 0.927 225 D CB 0.341 40.969 40.800 -0.286 0.000 1.150 225 D HN 0.509 nan 8.370 nan 0.000 0.458 226 D N 0.709 121.087 120.400 -0.036 0.000 2.533 226 D HA 0.023 4.660 4.640 -0.005 0.000 0.236 226 D C 0.366 176.715 176.300 0.081 0.000 1.137 226 D CA 0.211 54.243 54.000 0.054 0.000 0.867 226 D CB 0.184 41.003 40.800 0.032 0.000 1.170 226 D HN 0.279 nan 8.370 nan 0.000 0.474 227 I N 1.281 121.932 120.570 0.135 0.000 2.836 227 I HA -0.005 4.162 4.170 -0.005 0.000 0.285 227 I C -0.033 176.133 176.117 0.082 0.000 1.174 227 I CA 0.440 61.809 61.300 0.114 0.000 1.405 227 I CB 0.413 38.511 38.000 0.164 0.000 1.385 227 I HN 0.200 nan 8.210 nan 0.000 0.594 228 S N 6.653 122.368 115.700 0.025 0.000 2.599 228 S HA 0.481 4.947 4.470 -0.005 0.000 0.294 228 S C -2.497 172.077 174.600 -0.043 0.000 1.094 228 S CA -1.003 57.204 58.200 0.013 0.000 0.931 228 S CB 1.787 64.990 63.200 0.004 0.000 1.093 228 S HN 0.516 nan 8.310 nan 0.000 0.488 229 P HA 0.232 nan 4.420 nan 0.000 0.220 229 P C -1.234 176.037 177.300 -0.049 0.000 1.806 229 P CA -0.151 62.910 63.100 -0.066 0.000 0.976 229 P CB -1.061 30.615 31.700 -0.040 0.000 1.952 230 N N -1.417 117.249 118.700 -0.056 0.000 2.708 230 N HA 0.076 4.813 4.740 -0.005 0.000 0.257 230 N C 0.395 175.923 175.510 0.031 0.000 1.373 230 N CA -1.123 51.933 53.050 0.010 0.000 0.843 230 N CB 0.208 38.709 38.487 0.023 0.000 1.503 230 N HN -0.041 nan 8.380 nan 0.000 0.504 231 W N 1.033 122.268 121.300 -0.110 0.000 2.363 231 W HA -0.008 4.648 4.660 -0.006 0.000 0.296 231 W C 1.291 177.721 176.519 -0.147 0.000 1.212 231 W CA 1.788 59.047 57.345 -0.145 0.000 1.260 231 W CB -0.335 29.047 29.460 -0.130 0.000 1.131 231 W HN 0.785 nan 8.180 nan 0.000 0.530 232 G N 0.109 108.861 108.800 -0.080 0.000 2.442 232 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.219 232 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.219 232 G C 1.595 176.366 174.900 -0.215 0.000 1.141 232 G CA 1.311 46.300 45.100 -0.185 0.000 0.763 232 G HN 0.345 nan 8.290 nan 0.000 0.554 233 S N -0.582 115.026 115.700 -0.153 0.000 2.371 233 S HA -0.058 4.409 4.470 -0.005 0.000 0.224 233 S C 2.527 177.045 174.600 -0.137 0.000 1.029 233 S CA 1.278 59.410 58.200 -0.113 0.000 0.978 233 S CB -0.229 62.925 63.200 -0.077 0.000 0.833 233 S HN 0.121 nan 8.310 nan 0.000 0.466 234 V N 2.178 121.935 119.914 -0.262 0.000 2.261 234 V HA -0.169 3.948 4.120 -0.005 0.000 0.246 234 V C 2.961 178.887 176.094 -0.281 0.000 1.047 234 V CA 2.279 64.414 62.300 -0.274 0.000 1.015 234 V CB -1.618 29.936 31.823 -0.449 0.000 0.642 234 V HN 0.842 nan 8.190 nan 0.000 0.446 235 T N -0.781 113.382 114.554 -0.652 0.000 2.867 235 T HA -0.271 4.076 4.350 -0.005 0.000 0.268 235 T C 1.940 176.465 174.700 -0.291 0.000 1.057 235 T CA 1.618 63.367 62.100 -0.585 0.000 1.136 235 T CB -0.417 67.948 68.868 -0.838 0.000 0.874 235 T HN 0.471 nan 8.240 nan 0.000 0.466 236 R N 0.909 121.278 120.500 -0.219 0.000 2.073 236 R HA 0.032 4.368 4.340 -0.005 0.000 0.234 236 R C 2.435 178.710 176.300 -0.042 0.000 1.134 236 R CA 1.591 57.622 56.100 -0.114 0.000 0.952 236 R CB -0.452 29.807 30.300 -0.069 0.000 0.850 236 R HN 0.494 nan 8.270 nan 0.000 0.433 237 I N 0.727 121.306 120.570 0.015 0.000 2.353 237 I HA -0.221 3.945 4.170 -0.005 0.000 0.248 237 I C 2.274 178.367 176.117 -0.040 0.000 1.119 237 I CA 0.358 61.686 61.300 0.047 0.000 1.417 237 I CB -0.213 37.880 38.000 0.155 0.000 1.078 237 I HN 0.234 nan 8.210 nan 0.000 0.421 238 L N 1.554 122.758 121.223 -0.031 0.000 2.012 238 L HA -0.277 4.060 4.340 -0.005 0.000 0.210 238 L C 2.164 179.037 176.870 0.004 0.000 1.073 238 L CA 2.137 56.942 54.840 -0.059 0.000 0.748 238 L CB -0.990 41.042 42.059 -0.045 0.000 0.891 238 L HN 0.259 nan 8.230 nan 0.000 0.431 239 N N -0.685 117.995 118.700 -0.034 0.000 2.043 239 N HA -0.225 4.512 4.740 -0.005 0.000 0.193 239 N C 1.862 177.443 175.510 0.118 0.000 1.037 239 N CA 2.164 55.205 53.050 -0.016 0.000 0.851 239 N CB -0.401 37.965 38.487 -0.201 0.000 1.027 239 N HN 0.434 nan 8.380 nan 0.000 0.422 240 L N -0.013 121.268 121.223 0.097 0.000 2.012 240 L HA -0.181 4.156 4.340 -0.005 0.000 0.210 240 L C 2.119 179.158 176.870 0.282 0.000 1.073 240 L CA 1.380 56.385 54.840 0.276 0.000 0.748 240 L CB -0.612 41.594 42.059 0.244 0.000 0.891 240 L HN 0.315 nan 8.230 nan 0.000 0.431 241 N N -0.545 118.246 118.700 0.152 0.000 2.331 241 N HA -0.152 4.585 4.740 -0.005 0.000 0.180 241 N C 1.979 177.572 175.510 0.137 0.000 1.019 241 N CA 1.170 54.289 53.050 0.115 0.000 0.881 241 N CB -0.023 38.453 38.487 -0.019 0.000 0.972 241 N HN 0.345 nan 8.380 nan 0.000 0.435 242 S N -1.223 114.551 115.700 0.123 0.000 2.442 242 S HA -0.087 4.379 4.470 -0.005 0.000 0.236 242 S C 1.374 175.848 174.600 -0.210 0.000 1.007 242 S CA 0.699 58.852 58.200 -0.077 0.000 0.965 242 S CB -0.642 62.366 63.200 -0.320 0.000 0.773 242 S HN 0.283 nan 8.310 nan 0.000 0.504 243 F N 1.092 121.160 119.950 0.196 0.000 2.727 243 F HA 0.447 4.971 4.527 -0.005 0.000 0.302 243 F C 1.710 177.539 175.800 0.049 0.000 1.097 243 F CA -0.016 58.102 58.000 0.196 0.000 1.330 243 F CB 0.359 39.497 39.000 0.230 0.000 1.084 243 F HN 0.056 nan 8.300 nan 0.000 0.578 244 K N 0.287 120.750 120.400 0.105 0.000 2.506 244 K HA 0.337 4.654 4.320 -0.005 0.000 0.204 244 K C 1.142 177.781 176.600 0.065 0.000 1.045 244 K CA 0.158 56.407 56.287 -0.063 0.000 1.074 244 K CB 0.448 32.722 32.500 -0.378 0.000 0.842 244 K HN 0.355 nan 8.250 nan 0.000 0.514 245 L N 0.499 121.781 121.223 0.099 0.000 2.478 245 L HA -0.010 4.326 4.340 -0.005 0.000 0.223 245 L C 1.355 178.294 176.870 0.115 0.000 1.140 245 L CA 0.393 55.304 54.840 0.117 0.000 0.842 245 L CB -0.223 41.906 42.059 0.117 0.000 0.953 245 L HN 0.101 nan 8.230 nan 0.000 0.452 246 N N -0.409 118.356 118.700 0.109 0.000 2.520 246 N HA -0.084 4.652 4.740 -0.005 0.000 0.185 246 N C 1.623 177.207 175.510 0.124 0.000 1.068 246 N CA 0.764 53.876 53.050 0.103 0.000 0.911 246 N CB 0.086 38.627 38.487 0.090 0.000 0.961 246 N HN 0.213 nan 8.380 nan 0.000 0.446 247 S N -0.148 115.660 115.700 0.179 0.000 2.562 247 S HA 0.084 4.551 4.470 -0.005 0.000 0.221 247 S C 0.751 175.521 174.600 0.283 0.000 0.975 247 S CA -0.063 58.301 58.200 0.275 0.000 0.918 247 S CB 0.533 64.001 63.200 0.447 0.000 0.772 247 S HN -0.031 nan 8.310 nan 0.000 0.531 248 V N 2.719 122.721 119.914 0.147 0.000 2.370 248 V HA 0.553 4.670 4.120 -0.005 0.000 0.279 248 V C -0.077 175.973 176.094 -0.073 0.000 1.029 248 V CA -0.395 61.917 62.300 0.020 0.000 0.870 248 V CB 1.317 33.165 31.823 0.041 0.000 0.984 248 V HN 0.167 nan 8.190 nan 0.000 0.451 249 D N 2.299 122.563 120.400 -0.227 0.000 2.851 249 D HA 0.318 4.955 4.640 -0.005 0.000 0.339 249 D C -0.813 175.248 176.300 -0.399 0.000 1.347 249 D CA -0.612 53.222 54.000 -0.277 0.000 0.888 249 D CB 1.416 42.158 40.800 -0.097 0.000 1.431 249 D HN 0.132 nan 8.370 nan 0.000 0.509 250 F N 0.667 120.553 119.950 -0.106 0.000 2.629 250 F HA 0.049 4.573 4.527 -0.005 0.000 0.377 250 F C 0.907 176.706 175.800 -0.001 0.000 1.101 250 F CA 0.923 58.849 58.000 -0.124 0.000 1.301 250 F CB -0.212 38.737 39.000 -0.085 0.000 1.062 250 F HN 0.538 nan 8.300 nan 0.000 0.583 251 W N -0.054 121.340 121.300 0.156 0.000 2.062 251 W HA -0.159 4.498 4.660 -0.005 0.000 0.257 251 W C 0.788 177.314 176.519 0.011 0.000 1.024 251 W CA 0.448 57.853 57.345 0.100 0.000 0.471 251 W CB -1.643 27.883 29.460 0.109 0.000 2.039 251 W HN 0.853 nan 8.180 nan 0.000 1.321 252 G N -0.058 108.692 108.800 -0.082 0.000 2.562 252 G HA2 0.496 4.453 3.960 -0.005 0.000 0.298 252 G HA3 0.496 4.453 3.960 -0.005 0.000 0.298 252 G C -1.084 173.385 174.900 -0.718 0.000 1.499 252 G CA -0.732 44.294 45.100 -0.122 0.000 1.036 252 G HN 0.207 nan 8.290 nan 0.000 0.543 253 H N 1.806 120.431 119.070 -0.743 0.000 2.489 253 H HA 0.311 4.864 4.556 -0.006 0.000 0.343 253 H C -0.256 174.431 175.328 -1.069 0.000 1.086 253 H CA -0.846 54.812 56.048 -0.651 0.000 1.198 253 H CB 1.872 31.419 29.762 -0.358 0.000 1.490 253 H HN 0.331 nan 8.280 nan 0.000 0.504 254 N N 1.904 120.219 118.700 -0.642 0.000 2.412 254 N HA -0.073 4.664 4.740 -0.005 0.000 0.254 254 N C -0.060 175.260 175.510 -0.318 0.000 1.232 254 N CA 0.497 53.264 53.050 -0.473 0.000 0.880 254 N CB 0.455 38.943 38.487 0.001 0.000 1.076 254 N HN 0.561 nan 8.380 nan 0.000 0.458 255 D N 0.743 120.988 120.400 -0.257 0.000 2.441 255 D HA 0.369 5.006 4.640 -0.005 0.000 0.231 255 D C -0.173 176.080 176.300 -0.078 0.000 1.073 255 D CA -0.724 53.191 54.000 -0.141 0.000 0.850 255 D CB 0.839 41.585 40.800 -0.090 0.000 1.062 255 D HN 0.460 nan 8.370 nan 0.000 0.524 256 A N 3.757 126.458 122.820 -0.199 0.000 2.276 256 A HA 0.212 4.529 4.320 -0.005 0.000 0.212 256 A C 0.462 178.147 177.584 0.169 0.000 1.230 256 A CA 0.114 51.958 52.037 -0.321 0.000 0.844 256 A CB -0.343 17.892 19.000 -1.274 0.000 0.860 256 A HN 0.684 nan 8.150 nan 0.000 0.486 257 D N -2.346 118.202 120.400 0.247 0.000 10.696 257 D HA -0.151 4.486 4.640 -0.005 0.000 0.353 257 D C -0.155 176.403 176.300 0.430 0.000 3.125 257 D CA 0.592 54.793 54.000 0.336 0.000 2.612 257 D CB -0.603 40.390 40.800 0.321 0.000 1.223 257 D HN 0.313 nan 8.370 nan 0.000 0.947 258 M N 1.089 120.863 119.600 0.289 0.000 2.248 258 M HA 0.153 4.630 4.480 -0.005 0.000 0.345 258 M C 0.453 176.878 176.300 0.208 0.000 1.243 258 M CA 0.077 55.503 55.300 0.209 0.000 1.090 258 M CB 0.213 32.886 32.600 0.121 0.000 1.683 258 M HN 0.190 nan 8.290 nan 0.000 0.450 259 L N 2.929 124.242 121.223 0.150 0.000 2.483 259 L HA -0.013 4.323 4.340 -0.005 0.000 0.276 259 L C 1.191 178.134 176.870 0.122 0.000 1.213 259 L CA 0.122 55.030 54.840 0.113 0.000 0.843 259 L CB 0.223 42.293 42.059 0.019 0.000 1.107 259 L HN 0.697 nan 8.230 nan 0.000 0.487 260 E N 1.221 121.580 120.200 0.264 0.000 2.548 260 E HA 0.115 4.462 4.350 -0.005 0.000 0.206 260 E C -0.286 176.337 176.600 0.038 0.000 1.005 260 E CA -0.160 56.268 56.400 0.047 0.000 0.951 260 E CB 0.703 30.342 29.700 -0.102 0.000 1.035 260 E HN 0.328 nan 8.360 nan 0.000 0.470 261 V N 1.152 121.101 119.914 0.059 0.000 2.584 261 V HA 0.050 4.166 4.120 -0.005 0.000 0.303 261 V C 1.584 177.648 176.094 -0.049 0.000 1.035 261 V CA 1.628 63.921 62.300 -0.011 0.000 1.172 261 V CB 0.257 32.031 31.823 -0.081 0.000 0.896 261 V HN 0.609 nan 8.190 nan 0.000 0.486 262 G N 3.781 112.549 108.800 -0.054 0.000 2.176 262 G HA2 -0.213 3.743 3.960 -0.005 0.000 0.253 262 G HA3 -0.213 3.743 3.960 -0.005 0.000 0.253 262 G C 0.064 174.929 174.900 -0.059 0.000 0.979 262 G CA 0.105 45.167 45.100 -0.062 0.000 0.641 262 G HN 0.650 nan 8.290 nan 0.000 0.530 263 N N 0.302 118.970 118.700 -0.053 0.000 2.362 263 N HA 0.645 5.381 4.740 -0.005 0.000 0.299 263 N C 0.953 176.437 175.510 -0.042 0.000 1.170 263 N CA 0.875 53.893 53.050 -0.053 0.000 0.825 263 N CB 1.324 39.775 38.487 -0.060 0.000 1.299 263 N HN 1.305 nan 8.380 nan 0.000 0.502 264 G N 1.710 110.487 108.800 -0.037 0.000 2.582 264 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.288 264 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.288 264 G C 0.349 175.232 174.900 -0.028 0.000 1.247 264 G CA 0.761 45.843 45.100 -0.030 0.000 0.972 264 G HN 0.809 nan 8.290 nan 0.000 0.557 265 N N 0.168 118.856 118.700 -0.020 0.000 2.214 265 N HA 0.265 5.002 4.740 -0.005 0.000 0.214 265 N C 0.754 176.256 175.510 -0.014 0.000 1.132 265 N CA -0.003 53.036 53.050 -0.018 0.000 0.856 265 N CB -0.125 38.356 38.487 -0.010 0.000 1.020 265 N HN 0.681 nan 8.380 nan 0.000 0.509 266 L N 1.781 122.997 121.223 -0.012 0.000 2.540 266 L HA 0.038 4.375 4.340 -0.005 0.000 0.276 266 L C 1.168 178.019 176.870 -0.030 0.000 1.212 266 L CA -0.005 54.834 54.840 -0.002 0.000 0.893 266 L CB 0.086 42.143 42.059 -0.002 0.000 1.138 266 L HN 0.259 nan 8.230 nan 0.000 0.491 267 T N 0.101 114.627 114.554 -0.048 0.000 2.754 267 T HA 0.362 4.709 4.350 -0.005 0.000 0.286 267 T C 1.269 175.915 174.700 -0.090 0.000 0.997 267 T CA -0.233 61.816 62.100 -0.085 0.000 0.982 267 T CB 1.311 70.101 68.868 -0.129 0.000 1.027 267 T HN 0.611 nan 8.240 nan 0.000 0.529 268 A N 0.815 123.568 122.820 -0.112 0.000 1.883 268 A HA 0.125 4.442 4.320 -0.005 0.000 0.217 268 A C 2.683 180.175 177.584 -0.154 0.000 1.186 268 A CA 2.115 54.073 52.037 -0.132 0.000 0.624 268 A CB -1.646 17.266 19.000 -0.146 0.000 0.822 268 A HN 1.252 nan 8.150 nan 0.000 0.444 269 A N -0.231 122.493 122.820 -0.161 0.000 1.877 269 A HA -0.184 4.133 4.320 -0.005 0.000 0.216 269 A C 1.903 179.431 177.584 -0.093 0.000 1.186 269 A CA 1.709 53.650 52.037 -0.160 0.000 0.620 269 A CB -0.635 18.259 19.000 -0.176 0.000 0.822 269 A HN 0.634 nan 8.150 nan 0.000 0.443 270 E N -0.811 119.332 120.200 -0.094 0.000 2.118 270 E HA -0.145 4.202 4.350 -0.005 0.000 0.195 270 E C 2.043 178.728 176.600 0.141 0.000 0.992 270 E CA 1.662 58.088 56.400 0.044 0.000 0.804 270 E CB -0.326 29.404 29.700 0.050 0.000 0.741 270 E HN 0.620 nan 8.360 nan 0.000 0.458 271 T N 0.597 115.179 114.554 0.047 0.000 2.777 271 T HA -0.097 4.250 4.350 -0.005 0.000 0.266 271 T C 1.775 176.519 174.700 0.072 0.000 1.040 271 T CA 0.865 63.002 62.100 0.061 0.000 1.141 271 T CB -0.091 68.767 68.868 -0.015 0.000 0.868 271 T HN 0.118 nan 8.240 nan 0.000 0.444 272 R N 0.601 121.089 120.500 -0.020 0.000 2.073 272 R HA -0.075 4.262 4.340 -0.005 0.000 0.234 272 R C 2.783 179.236 176.300 0.255 0.000 1.134 272 R CA 1.660 57.750 56.100 -0.016 0.000 0.952 272 R CB -0.815 29.213 30.300 -0.454 0.000 0.850 272 R HN 0.303 nan 8.270 nan 0.000 0.433 273 T N -0.069 114.610 114.554 0.208 0.000 2.684 273 T HA -0.242 4.105 4.350 -0.005 0.000 0.267 273 T C 1.671 176.499 174.700 0.215 0.000 1.036 273 T CA 1.635 63.885 62.100 0.249 0.000 1.148 273 T CB -0.446 68.621 68.868 0.332 0.000 0.863 273 T HN 0.484 nan 8.240 nan 0.000 0.436 274 H N -0.557 118.541 119.070 0.047 0.000 2.293 274 H HA -0.110 4.443 4.556 -0.006 0.000 0.300 274 H C 2.299 177.553 175.328 -0.124 0.000 1.082 274 H CA 1.653 57.565 56.048 -0.226 0.000 1.308 274 H CB -0.333 29.204 29.762 -0.375 0.000 1.375 274 H HN 0.430 nan 8.280 nan 0.000 0.495 275 F N 1.183 120.979 119.950 -0.256 0.000 2.102 275 F HA -0.132 4.392 4.527 -0.005 0.000 0.298 275 F C 2.698 178.513 175.800 0.026 0.000 1.105 275 F CA 1.551 59.432 58.000 -0.198 0.000 1.239 275 F CB -0.458 38.505 39.000 -0.062 0.000 0.991 275 F HN 0.256 nan 8.300 nan 0.000 0.474 276 A N 0.614 123.486 122.820 0.086 0.000 1.877 276 A HA -0.146 4.171 4.320 -0.005 0.000 0.216 276 A C 2.147 179.617 177.584 -0.191 0.000 1.186 276 A CA 1.573 53.573 52.037 -0.061 0.000 0.620 276 A CB -1.049 18.027 19.000 0.126 0.000 0.822 276 A HN 0.428 nan 8.150 nan 0.000 0.443 277 L N -1.747 119.419 121.223 -0.095 0.000 2.093 277 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 277 L C 2.466 179.292 176.870 -0.073 0.000 1.085 277 L CA 1.210 55.925 54.840 -0.208 0.000 0.755 277 L CB -1.351 40.572 42.059 -0.227 0.000 0.904 277 L HN 0.661 nan 8.230 nan 0.000 0.435 278 W N 0.070 121.184 121.300 -0.310 0.000 2.355 278 W HA -0.217 4.440 4.660 -0.006 0.000 0.309 278 W C 2.536 178.872 176.519 -0.305 0.000 1.206 278 W CA 0.826 58.015 57.345 -0.261 0.000 1.284 278 W CB -0.028 29.285 29.460 -0.244 0.000 1.145 278 W HN 0.187 nan 8.180 nan 0.000 0.502 279 A N 0.623 123.295 122.820 -0.246 0.000 1.883 279 A HA -0.149 4.167 4.320 -0.005 0.000 0.217 279 A C 2.029 179.548 177.584 -0.108 0.000 1.186 279 A CA 2.589 54.458 52.037 -0.282 0.000 0.624 279 A CB -1.197 17.489 19.000 -0.525 0.000 0.822 279 A HN 0.213 nan 8.150 nan 0.000 0.444 280 A N -0.955 121.769 122.820 -0.160 0.000 1.969 280 A HA 0.016 4.332 4.320 -0.005 0.000 0.218 280 A C 2.108 179.718 177.584 0.043 0.000 1.169 280 A CA 1.493 53.473 52.037 -0.095 0.000 0.635 280 A CB -0.492 18.302 19.000 -0.344 0.000 0.810 280 A HN 0.525 nan 8.150 nan 0.000 0.445 281 M N -0.922 118.616 119.600 -0.102 0.000 2.659 281 M HA 0.021 4.498 4.480 -0.005 0.000 0.243 281 M C -0.091 176.192 176.300 -0.028 0.000 1.111 281 M CA 0.652 55.913 55.300 -0.064 0.000 1.070 281 M CB -0.085 32.389 32.600 -0.210 0.000 1.525 281 M HN 0.295 nan 8.290 nan 0.000 0.517 282 K N 0.439 120.819 120.400 -0.033 0.000 3.071 282 K HA -0.133 4.184 4.320 -0.005 0.000 0.265 282 K C 0.095 176.608 176.600 -0.145 0.000 1.060 282 K CA 0.190 56.426 56.287 -0.085 0.000 0.767 282 K CB -1.938 30.550 32.500 -0.021 0.000 1.241 282 K HN 0.357 nan 8.250 nan 0.000 0.486 283 S N 0.906 116.508 115.700 -0.163 0.000 2.585 283 S HA 0.280 4.746 4.470 -0.005 0.000 0.273 283 S C -2.117 172.400 174.600 -0.138 0.000 1.339 283 S CA -1.328 56.769 58.200 -0.173 0.000 1.028 283 S CB 0.697 63.756 63.200 -0.236 0.000 0.906 283 S HN 0.010 nan 8.310 nan 0.000 0.528 284 P HA 0.131 nan 4.420 nan 0.000 0.267 284 P C -1.105 176.239 177.300 0.073 0.000 1.200 284 P CA 0.255 63.338 63.100 -0.028 0.000 0.772 284 P CB 0.134 31.849 31.700 0.026 0.000 0.855 285 L N 3.474 124.768 121.223 0.118 0.000 2.337 285 L HA 0.387 4.724 4.340 -0.005 0.000 0.269 285 L C -0.130 176.923 176.870 0.305 0.000 1.018 285 L CA -0.289 54.696 54.840 0.242 0.000 0.876 285 L CB 0.270 42.496 42.059 0.278 0.000 1.236 285 L HN 0.158 nan 8.230 nan 0.000 0.436 286 L N 4.538 125.903 121.223 0.237 0.000 2.277 286 L HA 0.482 4.819 4.340 -0.005 0.000 0.284 286 L C 0.204 177.139 176.870 0.109 0.000 1.028 286 L CA -0.621 54.324 54.840 0.176 0.000 0.835 286 L CB 1.443 43.551 42.059 0.083 0.000 1.215 286 L HN 0.478 nan 8.230 nan 0.000 0.425 287 I N 2.527 123.164 120.570 0.111 0.000 2.815 287 I HA 0.035 4.201 4.170 -0.005 0.000 0.291 287 I C 1.114 177.072 176.117 -0.266 0.000 1.209 287 I CA 0.714 62.011 61.300 -0.006 0.000 1.431 287 I CB 0.497 38.540 38.000 0.070 0.000 1.351 287 I HN 0.758 nan 8.210 nan 0.000 0.585 288 G N 3.823 112.472 108.800 -0.250 0.000 4.904 288 G HA2 0.394 4.351 3.960 -0.005 0.000 0.265 288 G HA3 0.394 4.351 3.960 -0.005 0.000 0.265 288 G C -0.397 174.306 174.900 -0.327 0.000 1.227 288 G CA -0.079 44.776 45.100 -0.409 0.000 0.926 288 G HN 0.587 nan 8.290 nan 0.000 0.581 289 T N -0.406 114.029 114.554 -0.197 0.000 2.853 289 T HA 0.365 4.712 4.350 -0.005 0.000 0.311 289 T C -1.810 172.922 174.700 0.052 0.000 1.307 289 T CA -0.481 61.544 62.100 -0.125 0.000 1.019 289 T CB 2.115 70.935 68.868 -0.081 0.000 1.264 289 T HN 0.037 nan 8.240 nan 0.000 0.497 290 D N 2.848 123.205 120.400 -0.072 0.000 2.338 290 D HA 0.148 4.784 4.640 -0.005 0.000 0.255 290 D C 1.450 177.771 176.300 0.035 0.000 1.237 290 D CA -0.075 53.943 54.000 0.030 0.000 0.883 290 D CB 0.428 41.237 40.800 0.017 0.000 1.087 290 D HN 0.495 nan 8.370 nan 0.000 0.485 291 L N 3.411 124.651 121.223 0.027 0.000 2.265 291 L HA -0.126 4.210 4.340 -0.005 0.000 0.215 291 L C 2.327 179.165 176.870 -0.053 0.000 1.117 291 L CA 0.939 55.753 54.840 -0.042 0.000 0.782 291 L CB -0.235 41.750 42.059 -0.124 0.000 0.914 291 L HN 0.464 nan 8.230 nan 0.000 0.441 292 A N -0.946 121.850 122.820 -0.039 0.000 2.121 292 A HA -0.130 4.186 4.320 -0.005 0.000 0.218 292 A C 1.971 179.537 177.584 -0.029 0.000 1.154 292 A CA 1.077 53.092 52.037 -0.037 0.000 0.679 292 A CB -0.070 18.913 19.000 -0.028 0.000 0.795 292 A HN 0.384 nan 8.150 nan 0.000 0.458 293 Q N -1.384 118.402 119.800 -0.023 0.000 2.217 293 Q HA 0.283 4.620 4.340 -0.005 0.000 0.217 293 Q C -0.553 175.424 176.000 -0.039 0.000 0.844 293 Q CA -0.190 55.597 55.803 -0.027 0.000 0.957 293 Q CB 0.339 29.065 28.738 -0.019 0.000 1.127 293 Q HN 0.469 nan 8.270 nan 0.000 0.503 294 L N 2.542 123.738 121.223 -0.045 0.000 2.319 294 L HA 0.192 4.528 4.340 -0.005 0.000 0.280 294 L C 0.341 177.174 176.870 -0.062 0.000 1.099 294 L CA -0.164 54.642 54.840 -0.057 0.000 0.828 294 L CB 1.014 43.035 42.059 -0.064 0.000 1.150 294 L HN 0.082 nan 8.230 nan 0.000 0.442 295 S N 2.956 118.617 115.700 -0.064 0.000 2.563 295 S HA -0.000 4.467 4.470 -0.005 0.000 0.284 295 S C 0.910 175.468 174.600 -0.069 0.000 1.331 295 S CA -0.047 58.115 58.200 -0.063 0.000 1.047 295 S CB 0.802 63.963 63.200 -0.065 0.000 0.859 295 S HN 0.743 nan 8.310 nan 0.000 0.514 296 Q N 1.961 121.724 119.800 -0.061 0.000 2.135 296 Q HA -0.152 4.185 4.340 -0.005 0.000 0.204 296 Q C 1.594 177.553 176.000 -0.067 0.000 0.981 296 Q CA 2.099 57.866 55.803 -0.060 0.000 0.856 296 Q CB -0.530 28.180 28.738 -0.047 0.000 0.902 296 Q HN 0.828 nan 8.270 nan 0.000 0.425 297 N N 0.173 118.831 118.700 -0.070 0.000 2.120 297 N HA -0.117 4.620 4.740 -0.005 0.000 0.188 297 N C 1.194 176.643 175.510 -0.101 0.000 1.024 297 N CA 1.259 54.263 53.050 -0.078 0.000 0.852 297 N CB -0.381 38.058 38.487 -0.081 0.000 1.003 297 N HN 0.316 nan 8.380 nan 0.000 0.424 298 N N 0.741 119.374 118.700 -0.110 0.000 2.270 298 N HA 0.031 4.768 4.740 -0.005 0.000 0.181 298 N C 1.852 177.261 175.510 -0.168 0.000 1.016 298 N CA 0.343 53.308 53.050 -0.142 0.000 0.870 298 N CB -0.084 38.327 38.487 -0.127 0.000 0.979 298 N HN 0.312 nan 8.380 nan 0.000 0.431 299 I N 1.311 121.801 120.570 -0.134 0.000 2.226 299 I HA -0.250 3.916 4.170 -0.005 0.000 0.245 299 I C 1.571 177.612 176.117 -0.127 0.000 1.100 299 I CA 0.914 62.132 61.300 -0.137 0.000 1.374 299 I CB -0.207 37.732 38.000 -0.101 0.000 1.057 299 I HN 0.064 nan 8.210 nan 0.000 0.413 300 N N 0.751 119.395 118.700 -0.093 0.000 2.188 300 N HA -0.155 4.582 4.740 -0.005 0.000 0.184 300 N C 1.767 177.239 175.510 -0.064 0.000 1.018 300 N CA 0.986 54.001 53.050 -0.059 0.000 0.858 300 N CB -0.460 38.005 38.487 -0.036 0.000 0.989 300 N HN 0.218 nan 8.380 nan 0.000 0.426 301 L N 1.173 122.326 121.223 -0.117 0.000 1.989 301 L HA -0.076 4.261 4.340 -0.005 0.000 0.211 301 L C 1.886 178.511 176.870 -0.409 0.000 1.071 301 L CA 1.495 56.242 54.840 -0.156 0.000 0.749 301 L CB -0.759 41.173 42.059 -0.211 0.000 0.890 301 L HN 0.110 nan 8.230 nan 0.000 0.431 302 L N -0.566 120.332 121.223 -0.543 0.000 2.191 302 L HA -0.203 4.134 4.340 -0.005 0.000 0.212 302 L C 2.163 178.992 176.870 -0.069 0.000 1.103 302 L CA 1.247 55.701 54.840 -0.643 0.000 0.769 302 L CB -0.564 41.214 42.059 -0.469 0.000 0.908 302 L HN 0.290 nan 8.230 nan 0.000 0.438 303 K N 0.031 120.424 120.400 -0.012 0.000 2.458 303 K HA -0.001 4.315 4.320 -0.005 0.000 0.194 303 K C 0.297 176.960 176.600 0.104 0.000 1.024 303 K CA -0.226 56.128 56.287 0.113 0.000 1.108 303 K CB -0.331 32.201 32.500 0.054 0.000 0.846 303 K HN 0.216 nan 8.250 nan 0.000 0.518 304 N N 2.777 121.557 118.700 0.133 0.000 2.332 304 N HA -0.124 4.612 4.740 -0.005 0.000 0.274 304 N C 1.168 176.714 175.510 0.060 0.000 1.351 304 N CA 0.134 53.262 53.050 0.130 0.000 0.875 304 N CB 0.589 39.230 38.487 0.258 0.000 1.140 304 N HN 0.161 nan 8.380 nan 0.000 0.489 305 K N 3.604 123.943 120.400 -0.101 0.000 2.097 305 K HA -0.174 4.143 4.320 -0.005 0.000 0.205 305 K C 0.733 177.251 176.600 -0.138 0.000 1.050 305 K CA 1.043 57.242 56.287 -0.148 0.000 0.938 305 K CB -0.139 32.213 32.500 -0.246 0.000 0.718 305 K HN 0.599 nan 8.250 nan 0.000 0.442 306 H N 1.325 120.407 119.070 0.020 0.000 2.363 306 H HA 0.041 4.595 4.556 -0.005 0.000 0.301 306 H C 2.329 177.655 175.328 -0.004 0.000 1.074 306 H CA 1.189 57.229 56.048 -0.013 0.000 1.354 306 H CB -0.282 29.434 29.762 -0.077 0.000 1.397 306 H HN 0.136 nan 8.280 nan 0.000 0.516 307 L N 0.273 121.543 121.223 0.078 0.000 2.056 307 L HA -0.140 4.197 4.340 -0.005 0.000 0.207 307 L C 2.620 179.534 176.870 0.073 0.000 1.078 307 L CA 0.714 55.568 54.840 0.024 0.000 0.749 307 L CB -0.425 41.630 42.059 -0.007 0.000 0.901 307 L HN 0.127 nan 8.230 nan 0.000 0.433 308 L N -0.477 120.804 121.223 0.097 0.000 2.056 308 L HA -0.164 4.173 4.340 -0.005 0.000 0.207 308 L C 2.898 179.787 176.870 0.032 0.000 1.078 308 L CA 1.106 55.978 54.840 0.053 0.000 0.749 308 L CB -0.739 41.349 42.059 0.048 0.000 0.901 308 L HN 0.226 nan 8.230 nan 0.000 0.433 309 A N -0.213 122.640 122.820 0.056 0.000 1.940 309 A HA -0.276 4.041 4.320 -0.005 0.000 0.219 309 A C 2.179 179.795 177.584 0.053 0.000 1.176 309 A CA 1.606 53.673 52.037 0.050 0.000 0.631 309 A CB -0.819 18.224 19.000 0.073 0.000 0.814 309 A HN 0.411 nan 8.150 nan 0.000 0.446 310 F N 1.283 121.206 119.950 -0.045 0.000 2.113 310 F HA -0.182 4.341 4.527 -0.006 0.000 0.297 310 F C 2.232 177.985 175.800 -0.079 0.000 1.103 310 F CA 1.961 59.917 58.000 -0.073 0.000 1.248 310 F CB -0.254 38.687 39.000 -0.099 0.000 0.999 310 F HN 0.350 nan 8.300 nan 0.000 0.475 311 N N 0.023 118.769 118.700 0.076 0.000 2.104 311 N HA -0.197 4.540 4.740 -0.005 0.000 0.190 311 N C 1.276 176.700 175.510 -0.145 0.000 1.024 311 N CA 1.415 54.438 53.050 -0.046 0.000 0.853 311 N CB -0.179 38.280 38.487 -0.046 0.000 1.008 311 N HN 0.423 nan 8.380 nan 0.000 0.424 312 Q N 0.861 120.599 119.800 -0.104 0.000 2.280 312 Q HA 0.065 4.402 4.340 -0.005 0.000 0.201 312 Q C -0.472 175.495 176.000 -0.054 0.000 0.890 312 Q CA -0.130 55.621 55.803 -0.087 0.000 0.947 312 Q CB -0.156 28.540 28.738 -0.070 0.000 1.081 312 Q HN 0.365 nan 8.270 nan 0.000 0.502 313 D N 1.165 121.513 120.400 -0.088 0.000 2.487 313 D HA -0.049 4.588 4.640 -0.005 0.000 0.243 313 D C 0.771 177.139 176.300 0.114 0.000 1.154 313 D CA 0.341 54.324 54.000 -0.028 0.000 0.876 313 D CB 0.935 41.660 40.800 -0.125 0.000 1.161 313 D HN 0.122 nan 8.370 nan 0.000 0.478 314 S N 1.945 117.706 115.700 0.102 0.000 2.556 314 S HA 0.062 4.529 4.470 -0.005 0.000 0.216 314 S C 1.280 175.927 174.600 0.079 0.000 0.970 314 S CA -0.248 57.989 58.200 0.061 0.000 0.912 314 S CB 0.642 63.806 63.200 -0.060 0.000 0.790 314 S HN 0.330 nan 8.310 nan 0.000 0.504 315 V N -0.668 119.365 119.914 0.197 0.000 3.013 315 V HA 0.339 4.456 4.120 -0.005 0.000 0.238 315 V C -0.358 175.773 176.094 0.062 0.000 1.161 315 V CA 0.200 62.551 62.300 0.086 0.000 1.170 315 V CB -0.216 31.584 31.823 -0.037 0.000 0.917 315 V HN 0.488 nan 8.190 nan 0.000 0.478 316 Y N 0.950 121.296 120.300 0.077 0.000 2.385 316 Y HA 0.606 5.153 4.550 -0.006 0.000 0.341 316 Y C 1.273 176.918 175.900 -0.425 0.000 0.965 316 Y CA 0.012 58.040 58.100 -0.119 0.000 1.180 316 Y CB 1.312 39.653 38.460 -0.199 0.000 1.139 316 Y HN 0.055 nan 8.280 nan 0.000 0.502 317 G N 2.293 110.648 108.800 -0.741 0.000 2.494 317 G HA2 -0.053 3.904 3.960 -0.005 0.000 0.216 317 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.216 317 G C 0.541 175.090 174.900 -0.585 0.000 1.140 317 G CA -0.018 44.197 45.100 -1.474 0.000 0.801 317 G HN 0.435 nan 8.290 nan 0.000 0.536 318 Q N 0.965 120.592 119.800 -0.287 0.000 2.394 318 Q HA 0.228 4.565 4.340 -0.005 0.000 0.248 318 Q C -2.199 173.757 176.000 -0.074 0.000 0.992 318 Q CA -1.458 54.273 55.803 -0.119 0.000 0.888 318 Q CB 1.325 30.050 28.738 -0.021 0.000 1.257 318 Q HN 0.216 nan 8.270 nan 0.000 0.462 319 P HA 0.166 nan 4.420 nan 0.000 0.279 319 P C -1.067 176.389 177.300 0.260 0.000 1.276 319 P CA -0.381 62.801 63.100 0.138 0.000 0.801 319 P CB 0.523 32.307 31.700 0.139 0.000 1.127 320 A N 0.922 123.995 122.820 0.420 0.000 2.498 320 A HA 0.458 4.775 4.320 -0.005 0.000 0.239 320 A C 0.635 178.452 177.584 0.388 0.000 1.068 320 A CA 0.539 52.792 52.037 0.361 0.000 0.766 320 A CB -0.926 18.203 19.000 0.215 0.000 1.003 320 A HN 0.671 nan 8.150 nan 0.000 0.497 321 T N 0.110 114.831 114.554 0.279 0.000 2.916 321 T HA 0.742 5.089 4.350 -0.005 0.000 0.292 321 T C -3.173 171.340 174.700 -0.313 0.000 1.055 321 T CA -2.100 60.019 62.100 0.032 0.000 1.009 321 T CB 1.933 70.824 68.868 0.039 0.000 1.118 321 T HN 0.448 nan 8.240 nan 0.000 0.497 322 P HA 0.128 nan 4.420 nan 0.000 0.271 322 P C -0.251 176.722 177.300 -0.546 0.000 1.233 322 P CA -0.303 62.006 63.100 -1.320 0.000 0.764 322 P CB 0.080 30.564 31.700 -2.026 0.000 0.825 323 Y N 2.344 122.416 120.300 -0.381 0.000 2.497 323 Y HA 0.451 4.998 4.550 -0.005 0.000 0.265 323 Y C 0.425 176.222 175.900 -0.172 0.000 1.111 323 Y CA -0.220 57.768 58.100 -0.186 0.000 1.288 323 Y CB 0.423 38.833 38.460 -0.082 0.000 1.082 323 Y HN 0.168 nan 8.280 nan 0.000 0.536 324 K N -0.321 119.764 120.400 -0.524 0.000 2.550 324 K HA 0.088 4.404 4.320 -0.005 0.000 0.252 324 K C -0.388 176.121 176.600 -0.152 0.000 0.943 324 K CA -0.633 55.474 56.287 -0.299 0.000 0.806 324 K CB 0.540 32.740 32.500 -0.500 0.000 1.289 324 K HN 0.220 nan 8.250 nan 0.000 0.435 325 W N 3.126 124.253 121.300 -0.289 0.000 2.409 325 W HA -0.061 4.595 4.660 -0.006 0.000 0.299 325 W C 1.161 177.710 176.519 0.050 0.000 1.203 325 W CA 1.994 59.246 57.345 -0.154 0.000 1.298 325 W CB 0.367 29.735 29.460 -0.153 0.000 1.127 325 W HN 1.028 nan 8.180 nan 0.000 0.528 326 G N 0.749 109.710 108.800 0.269 0.000 3.138 326 G HA2 -0.356 3.600 3.960 -0.005 0.000 0.247 326 G HA3 -0.356 3.600 3.960 -0.005 0.000 0.247 326 G C 0.572 175.589 174.900 0.195 0.000 1.642 326 G CA 0.182 45.467 45.100 0.308 0.000 1.087 326 G HN 0.202 nan 8.290 nan 0.000 0.558 327 I N 2.043 122.722 120.570 0.181 0.000 2.361 327 I HA 0.020 4.187 4.170 -0.005 0.000 0.251 327 I C 0.636 176.798 176.117 0.076 0.000 1.133 327 I CA 1.276 62.631 61.300 0.092 0.000 1.413 327 I CB -0.259 37.754 38.000 0.021 0.000 1.073 327 I HN 0.389 nan 8.210 nan 0.000 0.424 328 N N 0.640 119.423 118.700 0.139 0.000 2.477 328 N HA 0.374 5.111 4.740 -0.005 0.000 0.284 328 N C -2.497 173.072 175.510 0.098 0.000 1.182 328 N CA -1.735 51.386 53.050 0.118 0.000 0.949 328 N CB 0.407 38.997 38.487 0.172 0.000 1.204 328 N HN -0.117 nan 8.380 nan 0.000 0.526 329 P HA 0.045 nan 4.420 nan 0.000 0.268 329 P C -0.655 176.547 177.300 -0.162 0.000 1.208 329 P CA 0.018 63.103 63.100 -0.025 0.000 0.777 329 P CB 0.344 32.035 31.700 -0.015 0.000 0.875 330 D N 1.997 122.254 120.400 -0.238 0.000 2.506 330 D HA -0.122 4.515 4.640 -0.005 0.000 0.234 330 D C 0.647 176.413 176.300 -0.891 0.000 1.143 330 D CA 0.692 54.268 54.000 -0.706 0.000 0.871 330 D CB -0.103 40.238 40.800 -0.765 0.000 1.190 330 D HN 0.487 nan 8.370 nan 0.000 0.459 331 W N -0.163 119.893 121.300 -2.073 0.000 4.435 331 W HA -0.230 4.427 4.660 -0.006 0.000 0.351 331 W C -0.293 175.966 176.519 -0.433 0.000 1.319 331 W CA 0.082 56.678 57.345 -1.249 0.000 0.791 331 W CB -2.733 26.447 29.460 -0.467 0.000 2.419 331 W HN 0.184 nan 8.180 nan 0.000 1.406 332 T N 1.871 116.172 114.554 -0.423 0.000 2.728 332 T HA 0.304 4.651 4.350 -0.005 0.000 0.296 332 T C -0.249 174.741 174.700 0.484 0.000 0.940 332 T CA -0.318 61.832 62.100 0.085 0.000 1.013 332 T CB 0.642 69.548 68.868 0.064 0.000 0.912 332 T HN 0.018 nan 8.240 nan 0.000 0.484 333 F N 5.308 125.396 119.950 0.230 0.000 2.502 333 F HA 0.366 4.890 4.527 -0.006 0.000 0.371 333 F C 0.512 176.434 175.800 0.205 0.000 1.083 333 F CA -0.250 57.863 58.000 0.189 0.000 1.174 333 F CB 0.164 39.032 39.000 -0.220 0.000 1.096 333 F HN 0.417 nan 8.300 nan 0.000 0.545 334 N N 5.257 123.946 118.700 -0.019 0.000 2.537 334 N HA 0.098 4.834 4.740 -0.005 0.000 0.281 334 N C 0.241 175.695 175.510 -0.095 0.000 1.097 334 N CA -0.246 52.838 53.050 0.057 0.000 0.964 334 N CB 1.804 40.424 38.487 0.221 0.000 1.588 334 N HN 0.487 nan 8.380 nan 0.000 0.511 335 V N 1.246 121.101 119.914 -0.098 0.000 3.041 335 V HA 0.068 4.185 4.120 -0.005 0.000 0.260 335 V C 1.281 177.279 176.094 -0.161 0.000 1.105 335 V CA 1.650 63.861 62.300 -0.149 0.000 1.125 335 V CB -0.459 31.326 31.823 -0.063 0.000 0.730 335 V HN 0.608 nan 8.190 nan 0.000 0.479 336 T N -0.962 113.520 114.554 -0.120 0.000 3.034 336 T HA 0.257 4.604 4.350 -0.005 0.000 0.248 336 T C 0.264 174.631 174.700 -0.555 0.000 1.040 336 T CA 0.672 62.589 62.100 -0.305 0.000 1.107 336 T CB -0.142 68.609 68.868 -0.195 0.000 0.932 336 T HN 0.578 nan 8.240 nan 0.000 0.474 337 Y N 2.516 122.829 120.300 0.021 0.000 2.638 337 Y HA 0.328 4.875 4.550 -0.005 0.000 0.367 337 Y C -2.454 173.485 175.900 0.066 0.000 1.001 337 Y CA -2.944 55.194 58.100 0.062 0.000 1.133 337 Y CB 0.650 39.172 38.460 0.102 0.000 1.199 337 Y HN 0.083 nan 8.280 nan 0.000 0.642 338 P HA 0.050 nan 4.420 nan 0.000 0.271 338 P C 0.102 177.363 177.300 -0.064 0.000 1.244 338 P CA -0.200 62.913 63.100 0.021 0.000 0.793 338 P CB 0.875 32.544 31.700 -0.050 0.000 0.984 339 A N 1.266 123.815 122.820 -0.452 0.000 2.584 339 A HA -0.071 4.246 4.320 -0.005 0.000 0.239 339 A C 1.186 178.605 177.584 -0.276 0.000 1.043 339 A CA 0.434 51.883 52.037 -0.980 0.000 0.756 339 A CB -0.627 17.093 19.000 -2.133 0.000 0.963 339 A HN 0.573 nan 8.150 nan 0.000 0.511 340 E N 0.995 121.064 120.200 -0.218 0.000 2.307 340 E HA 0.125 4.472 4.350 -0.005 0.000 0.195 340 E C -0.853 175.605 176.600 -0.236 0.000 0.975 340 E CA 0.474 56.781 56.400 -0.155 0.000 0.878 340 E CB 0.275 29.819 29.700 -0.260 0.000 0.845 340 E HN 0.705 nan 8.360 nan 0.000 0.488 341 F N 0.348 120.088 119.950 -0.350 0.000 2.403 341 F HA 0.364 4.889 4.527 -0.004 0.000 0.355 341 F C -0.701 174.686 175.800 -0.688 0.000 1.119 341 F CA -1.016 56.676 58.000 -0.513 0.000 1.007 341 F CB 0.837 39.243 39.000 -0.990 0.000 1.194 341 F HN -0.138 nan 8.300 nan 0.000 0.443 342 W N 2.499 123.715 121.300 -0.141 0.000 2.781 342 W HA 0.832 5.489 4.660 -0.005 0.000 0.345 342 W C -0.721 175.935 176.519 0.229 0.000 1.085 342 W CA -1.028 56.316 57.345 -0.002 0.000 1.198 342 W CB 1.983 31.379 29.460 -0.107 0.000 1.423 342 W HN 0.593 nan 8.180 nan 0.000 0.532 343 A N 1.103 124.181 122.820 0.430 0.000 2.605 343 A HA 0.910 5.226 4.320 -0.005 0.000 0.294 343 A C -0.861 176.855 177.584 0.221 0.000 1.062 343 A CA -0.304 51.894 52.037 0.268 0.000 0.682 343 A CB 1.311 20.431 19.000 0.200 0.000 1.278 343 A HN 1.194 nan 8.150 nan 0.000 0.410 344 G N 0.727 109.638 108.800 0.184 0.000 2.703 344 G HA2 0.737 4.694 3.960 -0.005 0.000 0.294 344 G HA3 0.737 4.694 3.960 -0.005 0.000 0.294 344 G C -3.485 171.465 174.900 0.083 0.000 1.451 344 G CA -0.979 44.254 45.100 0.222 0.000 0.869 344 G HN 0.577 nan 8.290 nan 0.000 0.516 345 P HA 0.477 nan 4.420 nan 0.000 0.276 345 P C -0.163 176.643 177.300 -0.824 0.000 1.244 345 P CA -0.133 62.476 63.100 -0.819 0.000 0.801 345 P CB 1.817 33.015 31.700 -0.836 0.000 1.006 346 S N -0.890 114.213 115.700 -0.996 0.000 2.672 346 S HA 0.282 4.749 4.470 -0.005 0.000 0.271 346 S C 1.000 175.293 174.600 -0.512 0.000 1.171 346 S CA -0.466 57.253 58.200 -0.803 0.000 0.817 346 S CB 0.386 63.412 63.200 -0.289 0.000 1.150 346 S HN 0.203 nan 8.310 nan 0.000 0.478 347 S N 0.721 116.369 115.700 -0.087 0.000 2.399 347 S HA 0.021 4.487 4.470 -0.005 0.000 0.231 347 S C 1.152 175.745 174.600 -0.011 0.000 1.022 347 S CA 0.906 59.143 58.200 0.061 0.000 0.983 347 S CB -0.317 62.938 63.200 0.092 0.000 0.803 347 S HN 0.560 nan 8.310 nan 0.000 0.480 348 K N 1.006 121.380 120.400 -0.043 0.000 2.410 348 K HA 0.367 4.684 4.320 -0.005 0.000 0.200 348 K C 0.942 177.494 176.600 -0.079 0.000 1.023 348 K CA 0.279 56.544 56.287 -0.036 0.000 1.149 348 K CB 0.213 32.713 32.500 -0.000 0.000 0.859 348 K HN 0.390 nan 8.250 nan 0.000 0.514 349 G N 0.638 109.360 108.800 -0.130 0.000 2.422 349 G HA2 -0.151 3.805 3.960 -0.005 0.000 0.607 349 G HA3 -0.151 3.805 3.960 -0.005 0.000 0.607 349 G C -1.328 173.447 174.900 -0.209 0.000 1.270 349 G CA -0.925 44.089 45.100 -0.144 0.000 0.992 349 G HN 0.309 nan 8.290 nan 0.000 0.499 350 H N -0.296 118.655 119.070 -0.199 0.000 2.604 350 H HA 0.439 4.993 4.556 -0.004 0.000 0.306 350 H C 0.019 175.239 175.328 -0.180 0.000 1.075 350 H CA -0.330 55.610 56.048 -0.179 0.000 1.357 350 H CB 1.738 31.355 29.762 -0.242 0.000 1.426 350 H HN 0.433 nan 8.280 nan 0.000 0.470 351 L N 4.967 126.136 121.223 -0.090 0.000 2.331 351 L HA 0.190 4.527 4.340 -0.005 0.000 0.278 351 L C -0.724 176.059 176.870 -0.145 0.000 1.106 351 L CA -0.198 54.488 54.840 -0.256 0.000 0.824 351 L CB 0.747 42.368 42.059 -0.730 0.000 1.142 351 L HN 0.296 nan 8.230 nan 0.000 0.443 352 V N 6.327 126.182 119.914 -0.098 0.000 2.531 352 V HA 0.532 4.649 4.120 -0.005 0.000 0.301 352 V C -0.676 175.439 176.094 0.035 0.000 1.034 352 V CA -0.569 61.768 62.300 0.062 0.000 0.865 352 V CB 1.753 33.671 31.823 0.159 0.000 0.995 352 V HN 0.556 nan 8.190 nan 0.000 0.424 353 L N 5.360 126.649 121.223 0.111 0.000 2.408 353 L HA 0.726 5.062 4.340 -0.005 0.000 0.268 353 L C -0.428 176.499 176.870 0.095 0.000 0.986 353 L CA -0.372 54.493 54.840 0.042 0.000 0.820 353 L CB 2.057 44.063 42.059 -0.088 0.000 1.303 353 L HN 0.512 nan 8.230 nan 0.000 0.411 354 M N 3.160 122.772 119.600 0.020 0.000 2.067 354 M HA 0.454 4.930 4.480 -0.005 0.000 0.286 354 M C -1.232 174.989 176.300 -0.133 0.000 0.922 354 M CA -0.551 54.645 55.300 -0.173 0.000 0.937 354 M CB 2.124 34.619 32.600 -0.175 0.000 1.550 354 M HN 0.192 nan 8.290 nan 0.000 0.433 355 V N 2.722 122.544 119.914 -0.153 0.000 2.406 355 V HA 0.198 4.315 4.120 -0.005 0.000 0.272 355 V C 0.227 176.303 176.094 -0.029 0.000 1.043 355 V CA -0.587 61.697 62.300 -0.026 0.000 0.915 355 V CB 1.125 32.962 31.823 0.023 0.000 0.988 355 V HN 0.724 nan 8.190 nan 0.000 0.466 356 N N 3.706 122.429 118.700 0.039 0.000 2.555 356 N HA 0.063 4.800 4.740 -0.005 0.000 0.244 356 N C 1.259 176.879 175.510 0.184 0.000 1.114 356 N CA 0.160 53.254 53.050 0.073 0.000 0.963 356 N CB 1.018 39.532 38.487 0.045 0.000 1.276 356 N HN 0.797 nan 8.380 nan 0.000 0.510 357 T N 0.322 115.017 114.554 0.235 0.000 3.160 357 T HA 0.103 4.450 4.350 -0.005 0.000 0.257 357 T C 1.086 176.017 174.700 0.386 0.000 1.147 357 T CA 0.158 62.454 62.100 0.327 0.000 1.064 357 T CB -0.120 68.906 68.868 0.264 0.000 0.949 357 T HN 0.252 nan 8.240 nan 0.000 0.526 358 L N 1.294 122.720 121.223 0.338 0.000 2.466 358 L HA 0.333 4.669 4.340 -0.005 0.000 0.257 358 L C 1.167 178.150 176.870 0.189 0.000 1.189 358 L CA -0.427 54.593 54.840 0.300 0.000 0.813 358 L CB 0.379 42.547 42.059 0.182 0.000 1.118 358 L HN -0.005 nan 8.230 nan 0.000 0.471 359 D N 0.945 121.402 120.400 0.095 0.000 2.358 359 D HA 0.187 4.823 4.640 -0.005 0.000 0.224 359 D C -0.273 175.945 176.300 -0.138 0.000 1.123 359 D CA 0.071 53.982 54.000 -0.149 0.000 0.833 359 D CB 0.199 40.925 40.800 -0.123 0.000 0.946 359 D HN 0.267 nan 8.370 nan 0.000 0.505 360 I N -2.982 117.552 120.570 -0.061 0.000 3.042 360 I HA 0.447 4.613 4.170 -0.005 0.000 0.310 360 I C -0.042 176.048 176.117 -0.045 0.000 1.117 360 I CA -0.684 60.580 61.300 -0.061 0.000 1.003 360 I CB 0.940 38.921 38.000 -0.031 0.000 1.228 360 I HN -0.396 nan 8.210 nan 0.000 0.443 361 T N 3.144 117.669 114.554 -0.049 0.000 2.946 361 T HA 0.468 4.815 4.350 -0.005 0.000 0.311 361 T C 0.123 174.815 174.700 -0.013 0.000 1.063 361 T CA 0.308 62.387 62.100 -0.035 0.000 1.139 361 T CB 0.299 69.145 68.868 -0.037 0.000 0.994 361 T HN 0.888 nan 8.240 nan 0.000 0.547 362 A N 2.690 125.507 122.820 -0.005 0.000 2.486 362 A HA 0.636 4.953 4.320 -0.005 0.000 0.300 362 A C 0.034 177.619 177.584 0.002 0.000 1.048 362 A CA -0.879 51.163 52.037 0.008 0.000 0.696 362 A CB 1.406 20.423 19.000 0.029 0.000 1.278 362 A HN 0.664 nan 8.150 nan 0.000 0.405 363 T N 2.757 117.313 114.554 0.004 0.000 2.832 363 T HA 0.414 4.760 4.350 -0.005 0.000 0.296 363 T C -0.186 174.526 174.700 0.019 0.000 0.968 363 T CA 0.126 62.221 62.100 -0.008 0.000 1.107 363 T CB 0.214 69.072 68.868 -0.016 0.000 0.916 363 T HN 0.523 nan 8.240 nan 0.000 0.517 364 K N 2.526 122.929 120.400 0.006 0.000 2.378 364 K HA 0.475 4.792 4.320 -0.005 0.000 0.252 364 K C -0.614 176.027 176.600 0.067 0.000 0.931 364 K CA -0.778 55.557 56.287 0.080 0.000 0.794 364 K CB 2.650 35.152 32.500 0.003 0.000 1.181 364 K HN 0.568 nan 8.250 nan 0.000 0.425 365 E N 1.609 121.922 120.200 0.189 0.000 2.224 365 E HA 0.410 4.756 4.350 -0.005 0.000 0.265 365 E C -1.483 175.214 176.600 0.161 0.000 0.878 365 E CA -0.742 55.699 56.400 0.068 0.000 0.759 365 E CB 1.648 31.328 29.700 -0.034 0.000 1.164 365 E HN 0.704 nan 8.360 nan 0.000 0.414 366 A N 4.963 127.850 122.820 0.112 0.000 2.302 366 A HA 0.335 4.652 4.320 -0.005 0.000 0.295 366 A C -0.569 176.834 177.584 -0.301 0.000 1.235 366 A CA -0.353 51.752 52.037 0.114 0.000 0.876 366 A CB 0.213 19.379 19.000 0.277 0.000 1.133 366 A HN 0.545 nan 8.150 nan 0.000 0.533 367 K N 2.675 122.951 120.400 -0.207 0.000 2.339 367 K HA 0.226 4.543 4.320 -0.005 0.000 0.264 367 K C -0.189 176.308 176.600 -0.173 0.000 0.986 367 K CA -0.392 55.690 56.287 -0.342 0.000 0.866 367 K CB 1.320 33.706 32.500 -0.190 0.000 1.103 367 K HN 0.889 nan 8.250 nan 0.000 0.441 368 W N 1.549 122.813 121.300 -0.060 0.000 2.342 368 W HA -0.186 4.470 4.660 -0.007 0.000 0.297 368 W C 1.616 178.059 176.519 -0.127 0.000 1.213 368 W CA -0.105 57.172 57.345 -0.112 0.000 1.251 368 W CB -0.150 29.314 29.460 0.006 0.000 1.136 368 W HN 0.607 nan 8.180 nan 0.000 0.526 369 N N 0.774 119.545 118.700 0.119 0.000 2.289 369 N HA -0.145 4.591 4.740 -0.005 0.000 0.184 369 N C 1.307 176.809 175.510 -0.013 0.000 1.016 369 N CA 1.307 54.388 53.050 0.051 0.000 0.872 369 N CB -0.333 38.175 38.487 0.035 0.000 0.973 369 N HN 0.383 nan 8.380 nan 0.000 0.433 370 E N -0.318 119.848 120.200 -0.057 0.000 2.347 370 E HA 0.029 4.376 4.350 -0.005 0.000 0.196 370 E C 0.151 176.593 176.600 -0.263 0.000 1.008 370 E CA 0.312 56.662 56.400 -0.083 0.000 0.852 370 E CB 0.387 30.084 29.700 -0.005 0.000 0.783 370 E HN 0.340 nan 8.360 nan 0.000 0.505 371 I N 2.582 122.926 120.570 -0.377 0.000 2.315 371 I HA 0.169 4.335 4.170 -0.005 0.000 0.291 371 I C -2.355 173.605 176.117 -0.262 0.000 1.006 371 I CA -2.666 58.301 61.300 -0.555 0.000 1.265 371 I CB 1.139 38.817 38.000 -0.538 0.000 1.387 371 I HN -0.313 nan 8.210 nan 0.000 0.475 372 P HA 0.040 nan 4.420 nan 0.000 0.261 372 P C 0.835 178.091 177.300 -0.074 0.000 1.183 372 P CA 0.733 63.804 63.100 -0.050 0.000 0.761 372 P CB 0.558 32.278 31.700 0.034 0.000 0.785 373 G N 1.988 110.749 108.800 -0.065 0.000 2.213 373 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.236 373 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.236 373 G C -0.120 174.602 174.900 -0.297 0.000 0.991 373 G CA -0.299 44.748 45.100 -0.088 0.000 0.629 373 G HN 0.459 nan 8.290 nan 0.000 0.517 374 L N 0.933 121.954 121.223 -0.338 0.000 2.313 374 L HA 0.825 5.162 4.340 -0.005 0.000 0.268 374 L C 0.511 177.370 176.870 -0.019 0.000 1.010 374 L CA -0.420 54.253 54.840 -0.278 0.000 0.814 374 L CB 2.153 43.910 42.059 -0.502 0.000 1.304 374 L HN 0.412 nan 8.230 nan 0.000 0.441 375 S N -0.309 115.479 115.700 0.147 0.000 2.618 375 S HA 0.772 5.239 4.470 -0.005 0.000 0.277 375 S C -0.526 174.244 174.600 0.283 0.000 1.138 375 S CA -0.878 57.421 58.200 0.166 0.000 0.844 375 S CB 1.626 64.887 63.200 0.101 0.000 1.127 375 S HN 0.776 nan 8.310 nan 0.000 0.474 376 A N 0.460 123.413 122.820 0.222 0.000 2.555 376 A HA 0.608 4.924 4.320 -0.005 0.000 0.233 376 A C 1.080 178.785 177.584 0.202 0.000 1.060 376 A CA 0.792 52.974 52.037 0.241 0.000 0.759 376 A CB -0.993 18.092 19.000 0.142 0.000 0.995 376 A HN 2.435 nan 8.150 nan 0.000 0.506 377 G N 0.761 109.700 108.800 0.231 0.000 2.325 377 G HA2 0.349 4.306 3.960 -0.005 0.000 0.285 377 G HA3 0.349 4.306 3.960 -0.005 0.000 0.285 377 G C -1.200 173.721 174.900 0.035 0.000 1.303 377 G CA -0.591 44.563 45.100 0.091 0.000 0.970 377 G HN 1.165 nan 8.290 nan 0.000 0.490 378 H N -0.841 118.112 119.070 -0.194 0.000 2.469 378 H HA 0.745 5.296 4.556 -0.007 0.000 0.342 378 H C -1.023 174.062 175.328 -0.406 0.000 1.115 378 H CA -0.133 55.849 56.048 -0.111 0.000 1.204 378 H CB 1.490 31.137 29.762 -0.191 0.000 1.492 378 H HN 0.519 nan 8.280 nan 0.000 0.499 379 Y N 0.091 120.348 120.300 -0.072 0.000 2.536 379 Y HA 0.242 4.789 4.550 -0.005 0.000 0.347 379 Y C 0.133 175.965 175.900 -0.114 0.000 1.000 379 Y CA -1.046 56.911 58.100 -0.238 0.000 1.051 379 Y CB 1.606 39.706 38.460 -0.600 0.000 1.259 379 Y HN 0.558 nan 8.280 nan 0.000 0.468 380 E N 1.769 121.996 120.200 0.044 0.000 2.324 380 E HA 0.375 4.722 4.350 -0.005 0.000 0.271 380 E C -1.142 175.446 176.600 -0.020 0.000 1.028 380 E CA -0.210 56.200 56.400 0.016 0.000 0.890 380 E CB 1.053 30.747 29.700 -0.011 0.000 1.004 380 E HN 0.212 nan 8.360 nan 0.000 0.431 381 V N 3.568 123.478 119.914 -0.006 0.000 2.735 381 V HA 0.485 4.602 4.120 -0.005 0.000 0.310 381 V C -0.194 175.852 176.094 -0.080 0.000 1.061 381 V CA -0.882 61.383 62.300 -0.058 0.000 0.913 381 V CB 2.068 33.898 31.823 0.012 0.000 1.005 381 V HN 0.607 nan 8.190 nan 0.000 0.428 382 R N 1.643 122.055 120.500 -0.148 0.000 2.686 382 R HA 0.436 4.772 4.340 -0.005 0.000 0.286 382 R C -1.245 174.937 176.300 -0.196 0.000 0.969 382 R CA -0.638 55.373 56.100 -0.149 0.000 0.898 382 R CB 1.721 31.906 30.300 -0.192 0.000 1.183 382 R HN 0.784 nan 8.270 nan 0.000 0.456 383 D N 3.571 123.894 120.400 -0.127 0.000 2.325 383 D HA 0.054 4.691 4.640 -0.005 0.000 0.251 383 D C 0.898 177.146 176.300 -0.087 0.000 1.196 383 D CA -0.044 53.890 54.000 -0.110 0.000 0.866 383 D CB 1.799 42.609 40.800 0.016 0.000 1.101 383 D HN 0.338 nan 8.370 nan 0.000 0.476 384 V N 4.403 124.196 119.914 -0.203 0.000 2.515 384 V HA -0.198 3.918 4.120 -0.005 0.000 0.250 384 V C 1.718 177.773 176.094 -0.065 0.000 1.058 384 V CA 1.303 63.500 62.300 -0.171 0.000 1.064 384 V CB -0.457 31.131 31.823 -0.393 0.000 0.675 384 V HN 0.656 nan 8.190 nan 0.000 0.461 385 W N 0.389 121.734 121.300 0.075 0.000 2.409 385 W HA -0.131 4.525 4.660 -0.006 0.000 0.299 385 W C 2.697 179.252 176.519 0.059 0.000 1.203 385 W CA 0.998 58.382 57.345 0.065 0.000 1.298 385 W CB -0.266 29.224 29.460 0.050 0.000 1.127 385 W HN 0.341 nan 8.180 nan 0.000 0.528 386 S N -1.266 114.606 115.700 0.287 0.000 2.511 386 S HA 0.050 4.516 4.470 -0.005 0.000 0.214 386 S C 0.520 175.203 174.600 0.140 0.000 0.997 386 S CA 0.544 58.855 58.200 0.184 0.000 0.908 386 S CB -0.020 63.271 63.200 0.151 0.000 0.803 386 S HN 0.227 nan 8.310 nan 0.000 0.504 387 D N 1.215 121.706 120.400 0.152 0.000 2.837 387 D HA -0.149 4.488 4.640 -0.005 0.000 0.230 387 D C -0.576 175.781 176.300 0.095 0.000 1.152 387 D CA 0.904 54.999 54.000 0.159 0.000 0.736 387 D CB -1.483 39.416 40.800 0.165 0.000 1.084 387 D HN 0.626 nan 8.370 nan 0.000 0.429 388 K N 0.343 120.785 120.400 0.071 0.000 2.123 388 K HA 0.316 4.632 4.320 -0.005 0.000 0.259 388 K C -0.245 176.371 176.600 0.026 0.000 0.960 388 K CA -0.987 55.331 56.287 0.052 0.000 0.872 388 K CB 0.988 33.526 32.500 0.063 0.000 1.079 388 K HN 0.033 nan 8.250 nan 0.000 0.440 389 D N 2.392 122.808 120.400 0.026 0.000 2.450 389 D HA -0.015 4.622 4.640 -0.005 0.000 0.247 389 D C 0.326 176.647 176.300 0.035 0.000 1.162 389 D CA 0.295 54.306 54.000 0.018 0.000 0.879 389 D CB 0.697 41.511 40.800 0.024 0.000 1.163 389 D HN 0.409 nan 8.370 nan 0.000 0.472 390 L N 2.913 124.156 121.223 0.032 0.000 2.616 390 L HA 0.344 4.681 4.340 -0.005 0.000 0.229 390 L C 1.457 178.388 176.870 0.102 0.000 1.110 390 L CA 0.244 55.129 54.840 0.075 0.000 0.884 390 L CB -0.458 41.638 42.059 0.062 0.000 1.115 390 L HN 0.727 nan 8.230 nan 0.000 0.481 391 G N -0.380 108.467 108.800 0.079 0.000 2.500 391 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.209 391 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.209 391 G C -0.876 174.087 174.900 0.106 0.000 1.283 391 G CA -0.394 44.760 45.100 0.089 0.000 0.960 391 G HN 0.023 nan 8.290 nan 0.000 0.528 392 c N 1.420 120.095 118.600 0.124 0.000 2.225 392 c HA 0.785 5.351 4.570 -0.005 0.000 0.323 392 c C 0.299 174.564 174.090 0.292 0.000 1.164 392 c CA -0.653 55.765 56.329 0.149 0.000 1.565 392 c CB -1.953 40.597 42.510 0.067 0.000 2.124 392 c HN 0.636 nan 8.230 nan 0.000 0.461 393 L N 5.970 127.392 121.223 0.331 0.000 2.346 393 L HA 0.444 4.781 4.340 -0.005 0.000 0.276 393 L C 1.286 178.354 176.870 0.329 0.000 1.006 393 L CA -0.233 54.822 54.840 0.358 0.000 0.817 393 L CB 2.222 44.532 42.059 0.417 0.000 1.272 393 L HN 0.759 nan 8.230 nan 0.000 0.421 394 S N -0.179 115.493 115.700 -0.046 0.000 2.496 394 S HA 0.080 4.547 4.470 -0.005 0.000 0.224 394 S C 0.560 174.983 174.600 -0.295 0.000 0.996 394 S CA 0.349 58.406 58.200 -0.239 0.000 0.927 394 S CB -0.034 62.910 63.200 -0.426 0.000 0.774 394 S HN 0.772 nan 8.310 nan 0.000 0.524 395 S N -0.696 114.797 115.700 -0.345 0.000 2.636 395 S HA 0.546 5.013 4.470 -0.005 0.000 0.266 395 S C -1.815 172.605 174.600 -0.299 0.000 1.147 395 S CA -0.993 56.711 58.200 -0.827 0.000 0.815 395 S CB 0.724 63.596 63.200 -0.546 0.000 1.119 395 S HN 0.480 nan 8.310 nan 0.000 0.470 396 Y N 1.301 121.355 120.300 -0.409 0.000 2.329 396 Y HA 0.705 5.251 4.550 -0.006 0.000 0.328 396 Y C -0.775 175.092 175.900 -0.055 0.000 0.992 396 Y CA -0.507 57.542 58.100 -0.084 0.000 1.151 396 Y CB 1.361 39.864 38.460 0.072 0.000 1.150 396 Y HN 0.980 nan 8.280 nan 0.000 0.450 397 K N 4.993 125.094 120.400 -0.499 0.000 2.244 397 K HA 0.908 5.224 4.320 -0.005 0.000 0.260 397 K C -1.674 174.564 176.600 -0.603 0.000 0.951 397 K CA -0.730 55.292 56.287 -0.441 0.000 0.826 397 K CB 1.169 33.546 32.500 -0.206 0.000 1.108 397 K HN 0.797 nan 8.250 nan 0.000 0.433 398 A N 2.329 124.867 122.820 -0.470 0.000 2.486 398 A HA 0.696 5.012 4.320 -0.005 0.000 0.300 398 A C -1.352 176.158 177.584 -0.124 0.000 1.048 398 A CA -0.798 51.051 52.037 -0.313 0.000 0.696 398 A CB 1.633 20.434 19.000 -0.331 0.000 1.278 398 A HN 0.747 nan 8.150 nan 0.000 0.405 399 A N 1.347 124.129 122.820 -0.063 0.000 2.396 399 A HA 0.557 4.874 4.320 -0.005 0.000 0.279 399 A C -0.275 177.304 177.584 -0.009 0.000 1.165 399 A CA -0.122 51.897 52.037 -0.031 0.000 0.824 399 A CB -0.294 18.693 19.000 -0.022 0.000 1.100 399 A HN 1.257 nan 8.150 nan 0.000 0.516 400 V N 3.107 123.017 119.914 -0.006 0.000 2.384 400 V HA 0.543 4.660 4.120 -0.005 0.000 0.287 400 V C 0.896 176.981 176.094 -0.016 0.000 1.020 400 V CA -0.425 61.879 62.300 0.007 0.000 0.850 400 V CB 0.947 32.781 31.823 0.018 0.000 0.987 400 V HN 1.144 nan 8.190 nan 0.000 0.436 401 A N 4.010 126.810 122.820 -0.034 0.000 2.448 401 A HA 0.609 4.926 4.320 -0.005 0.000 0.239 401 A C 0.993 178.522 177.584 -0.092 0.000 1.080 401 A CA 0.343 52.337 52.037 -0.072 0.000 0.779 401 A CB 0.118 19.061 19.000 -0.095 0.000 1.026 401 A HN 1.612 nan 8.150 nan 0.000 0.499 402 A N 0.920 123.651 122.820 -0.148 0.000 2.573 402 A HA 0.308 4.624 4.320 -0.005 0.000 0.250 402 A C 0.743 178.162 177.584 -0.275 0.000 1.049 402 A CA 1.211 53.105 52.037 -0.238 0.000 0.767 402 A CB -1.161 17.605 19.000 -0.390 0.000 0.965 402 A HN 1.441 nan 8.150 nan 0.000 0.514 403 H N -0.652 118.221 119.070 -0.329 0.000 3.211 403 H HA -0.185 4.367 4.556 -0.006 0.000 0.240 403 H C 0.133 175.267 175.328 -0.322 0.000 1.148 403 H CA 0.711 56.390 56.048 -0.614 0.000 1.160 403 H CB -0.824 28.124 29.762 -1.357 0.000 1.232 403 H HN 0.821 nan 8.280 nan 0.000 0.321 404 D N 0.530 120.903 120.400 -0.045 0.000 2.432 404 D HA 0.365 5.002 4.640 -0.005 0.000 0.258 404 D C 0.178 176.531 176.300 0.088 0.000 1.146 404 D CA 0.133 54.132 54.000 -0.002 0.000 1.015 404 D CB 1.267 42.040 40.800 -0.046 0.000 1.107 404 D HN 0.123 nan 8.370 nan 0.000 0.529 405 T N 0.524 115.174 114.554 0.161 0.000 2.879 405 T HA 0.658 5.005 4.350 -0.005 0.000 0.290 405 T C -0.611 174.305 174.700 0.362 0.000 0.993 405 T CA -0.620 61.609 62.100 0.215 0.000 0.975 405 T CB 1.462 70.465 68.868 0.225 0.000 0.981 405 T HN 0.419 nan 8.240 nan 0.000 0.439 406 A N 2.906 125.879 122.820 0.255 0.000 2.366 406 A HA 0.690 5.007 4.320 -0.005 0.000 0.272 406 A C -0.280 177.410 177.584 0.176 0.000 1.135 406 A CA -0.401 51.825 52.037 0.316 0.000 0.804 406 A CB 0.237 19.435 19.000 0.330 0.000 1.064 406 A HN 0.694 nan 8.150 nan 0.000 0.499 407 V N 4.441 124.359 119.914 0.007 0.000 2.525 407 V HA 0.524 4.641 4.120 -0.005 0.000 0.299 407 V C -0.195 175.713 176.094 -0.310 0.000 1.034 407 V CA -0.245 61.896 62.300 -0.264 0.000 0.863 407 V CB 1.066 32.507 31.823 -0.637 0.000 0.999 407 V HN 0.887 nan 8.190 nan 0.000 0.423 408 I N 2.268 122.681 120.570 -0.262 0.000 3.002 408 I HA 0.807 4.974 4.170 -0.005 0.000 0.310 408 I C -1.579 174.380 176.117 -0.262 0.000 1.087 408 I CA -1.288 59.830 61.300 -0.304 0.000 1.017 408 I CB 2.411 40.170 38.000 -0.402 0.000 1.226 408 I HN 0.462 nan 8.210 nan 0.000 0.443 409 L N 4.393 125.453 121.223 -0.271 0.000 2.325 409 L HA 0.562 4.899 4.340 -0.005 0.000 0.281 409 L C -0.867 175.868 176.870 -0.225 0.000 1.004 409 L CA -0.484 54.208 54.840 -0.248 0.000 0.823 409 L CB 1.685 43.560 42.059 -0.307 0.000 1.236 409 L HN 0.505 nan 8.230 nan 0.000 0.415 410 V N 5.946 125.722 119.914 -0.230 0.000 2.364 410 V HA 0.649 4.766 4.120 -0.005 0.000 0.272 410 V C 0.879 176.832 176.094 -0.234 0.000 1.036 410 V CA 0.086 62.188 62.300 -0.331 0.000 0.880 410 V CB 0.504 31.960 31.823 -0.613 0.000 0.991 410 V HN 0.911 nan 8.190 nan 0.000 0.460 411 G N 4.663 113.368 108.800 -0.158 0.000 2.882 411 G HA2 0.312 4.269 3.960 -0.005 0.000 0.164 411 G HA3 0.312 4.269 3.960 -0.005 0.000 0.164 411 G C 0.066 174.974 174.900 0.013 0.000 1.429 411 G CA -0.707 44.350 45.100 -0.072 0.000 1.059 411 G HN 0.755 nan 8.290 nan 0.000 0.581 412 K N 0.657 121.067 120.400 0.017 0.000 2.355 412 K HA 0.217 4.533 4.320 -0.005 0.000 0.270 412 K C -0.319 176.293 176.600 0.019 0.000 1.003 412 K CA -0.200 56.104 56.287 0.028 0.000 0.957 412 K CB 0.815 33.305 32.500 -0.016 0.000 0.939 412 K HN 0.118 nan 8.250 nan 0.000 0.482 413 K N 1.558 121.908 120.400 -0.084 0.000 2.484 413 K HA -0.034 4.282 4.320 -0.005 0.000 0.280 413 K C 0.700 177.147 176.600 -0.255 0.000 1.013 413 K CA 0.010 56.066 56.287 -0.384 0.000 1.029 413 K CB 0.409 32.659 32.500 -0.417 0.000 0.902 413 K HN 0.880 nan 8.250 nan 0.000 0.481 414 c N 0.818 119.252 118.600 -0.278 0.000 3.228 414 c HA 0.257 4.823 4.570 -0.005 0.000 0.290 414 c C 0.065 173.946 174.090 -0.349 0.000 1.301 414 c CA -0.578 55.617 56.329 -0.224 0.000 1.703 414 c CB 0.132 42.562 42.510 -0.134 0.000 2.141 414 c HN 0.583 nan 8.230 nan 0.000 0.656 415 Q N 0.354 119.873 119.800 -0.470 0.000 2.462 415 Q HA 0.410 4.747 4.340 -0.005 0.000 0.285 415 Q C -0.019 175.658 176.000 -0.537 0.000 1.035 415 Q CA -0.522 54.832 55.803 -0.747 0.000 0.799 415 Q CB 1.453 29.240 28.738 -1.585 0.000 1.452 415 Q HN 0.064 nan 8.270 nan 0.000 0.404 416 R N -0.029 120.222 120.500 -0.415 0.000 2.148 416 R HA -0.004 4.333 4.340 -0.005 0.000 0.223 416 R C 0.795 177.093 176.300 -0.004 0.000 1.088 416 R CA 0.855 56.873 56.100 -0.136 0.000 0.985 416 R CB -0.222 30.086 30.300 0.012 0.000 0.880 416 R HN 0.591 nan 8.270 nan 0.000 0.451 417 W N 0.000 121.320 121.300 0.033 0.000 2.388 417 W HA 0.000 4.663 4.660 0.004 0.000 0.303 417 W CA 0.000 57.399 57.345 0.091 0.000 1.226 417 W CB 0.000 29.496 29.460 0.060 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535