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 2fzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 1 A CB 0.000 18.694 19.000 -0.510 0.000 0.831 2 N N 0.363 119.063 118.700 0.001 0.000 2.329 2 N HA 0.053 4.792 4.740 -0.002 0.000 0.237 2 N C -1.888 173.682 175.510 0.100 0.000 1.258 2 N CA 0.385 53.470 53.050 0.058 0.000 0.866 2 N CB 0.383 38.915 38.487 0.075 0.000 1.102 2 N HN 0.162 nan 8.380 nan 0.000 0.440 3 P HA -0.129 nan 4.420 nan 0.000 0.216 3 P C 1.321 178.666 177.300 0.074 0.000 1.154 3 P CA 1.391 64.529 63.100 0.065 0.000 0.865 3 P CB 0.170 31.899 31.700 0.048 0.000 0.789 4 L N -3.879 117.396 121.223 0.087 0.000 2.592 4 L HA 0.067 4.406 4.340 -0.002 0.000 0.227 4 L C 0.880 177.790 176.870 0.065 0.000 1.127 4 L CA -0.505 54.376 54.840 0.068 0.000 0.884 4 L CB -0.529 41.570 42.059 0.067 0.000 1.065 4 L HN -0.009 nan 8.230 nan 0.000 0.457 5 Y N 2.469 122.770 120.300 0.002 0.000 2.802 5 Y HA -0.198 4.351 4.550 -0.002 0.000 0.333 5 Y C 1.010 176.894 175.900 -0.027 0.000 1.244 5 Y CA 0.334 58.432 58.100 -0.004 0.000 1.558 5 Y CB 0.212 38.672 38.460 -0.000 0.000 1.233 5 Y HN 0.206 nan 8.280 nan 0.000 0.547 6 Q N 1.589 120.927 119.800 -0.769 0.000 2.452 6 Q HA -0.274 4.064 4.340 -0.002 0.000 0.248 6 Q C -0.264 175.501 176.000 -0.392 0.000 0.874 6 Q CA 1.088 56.524 55.803 -0.612 0.000 1.208 6 Q CB -0.960 27.381 28.738 -0.662 0.000 1.569 6 Q HN 0.590 nan 8.270 nan 0.000 0.579 7 K N 0.442 120.684 120.400 -0.264 0.000 2.117 7 K HA 0.411 4.730 4.320 -0.002 0.000 0.240 7 K C 0.203 176.681 176.600 -0.202 0.000 1.031 7 K CA -0.265 55.890 56.287 -0.220 0.000 0.909 7 K CB 0.385 32.842 32.500 -0.072 0.000 1.097 7 K HN 0.084 nan 8.250 nan 0.000 0.492 8 H N 0.354 119.413 119.070 -0.019 0.000 2.495 8 H HA 0.373 4.928 4.556 -0.002 0.000 0.348 8 H C -0.500 174.836 175.328 0.013 0.000 1.113 8 H CA -0.814 55.230 56.048 -0.008 0.000 1.195 8 H CB 0.932 30.685 29.762 -0.015 0.000 1.521 8 H HN 0.187 nan 8.280 nan 0.000 0.509 9 I N 4.881 125.552 120.570 0.169 0.000 2.377 9 I HA 0.041 4.210 4.170 -0.002 0.000 0.282 9 I C 0.995 177.168 176.117 0.092 0.000 1.091 9 I CA 0.131 61.503 61.300 0.120 0.000 1.207 9 I CB 0.195 38.271 38.000 0.127 0.000 1.429 9 I HN 0.486 nan 8.210 nan 0.000 0.491 10 I N 0.883 121.495 120.570 0.070 0.000 3.039 10 I HA 0.179 4.348 4.170 -0.002 0.000 0.270 10 I C 1.077 177.224 176.117 0.051 0.000 1.150 10 I CA 0.736 62.057 61.300 0.035 0.000 1.448 10 I CB -0.393 37.609 38.000 0.002 0.000 1.197 10 I HN 0.452 nan 8.210 nan 0.000 0.450 11 S N -0.202 115.533 115.700 0.057 0.000 2.632 11 S HA 0.507 4.976 4.470 -0.002 0.000 0.289 11 S C 0.114 174.758 174.600 0.073 0.000 1.115 11 S CA -0.460 57.777 58.200 0.062 0.000 0.889 11 S CB 1.971 65.197 63.200 0.043 0.000 1.116 11 S HN 0.039 nan 8.310 nan 0.000 0.486 12 I N 2.971 123.588 120.570 0.079 0.000 3.684 12 I HA 0.301 4.470 4.170 -0.002 0.000 0.304 12 I C 1.143 177.301 176.117 0.068 0.000 1.278 12 I CA 0.517 61.866 61.300 0.082 0.000 1.272 12 I CB -0.297 37.757 38.000 0.090 0.000 1.029 12 I HN 0.526 nan 8.210 nan 0.000 0.458 13 N N 0.002 118.736 118.700 0.057 0.000 2.368 13 N HA 0.014 4.753 4.740 -0.002 0.000 0.178 13 N C 0.635 176.164 175.510 0.033 0.000 1.076 13 N CA 0.452 53.527 53.050 0.043 0.000 0.889 13 N CB 0.290 38.799 38.487 0.037 0.000 1.040 13 N HN 0.229 nan 8.380 nan 0.000 0.463 14 D N 0.439 120.861 120.400 0.037 0.000 2.340 14 D HA 0.161 4.800 4.640 -0.002 0.000 0.220 14 D C 0.084 176.406 176.300 0.036 0.000 1.039 14 D CA 0.255 54.275 54.000 0.033 0.000 0.866 14 D CB 0.444 41.267 40.800 0.038 0.000 0.913 14 D HN 0.180 nan 8.370 nan 0.000 0.523 15 L N 0.377 121.624 121.223 0.041 0.000 2.325 15 L HA 0.362 4.701 4.340 -0.002 0.000 0.278 15 L C 0.855 177.740 176.870 0.025 0.000 1.023 15 L CA -0.663 54.203 54.840 0.042 0.000 0.811 15 L CB 1.852 43.948 42.059 0.061 0.000 1.249 15 L HN -0.138 nan 8.230 nan 0.000 0.431 16 S N 1.850 117.557 115.700 0.011 0.000 2.690 16 S HA 0.406 4.875 4.470 -0.002 0.000 0.285 16 S C 0.806 175.379 174.600 -0.044 0.000 1.135 16 S CA -0.675 57.512 58.200 -0.021 0.000 1.020 16 S CB 1.406 64.592 63.200 -0.023 0.000 1.159 16 S HN 0.673 nan 8.310 nan 0.000 0.534 17 R N -0.169 120.261 120.500 -0.116 0.000 2.173 17 R HA -0.003 4.336 4.340 -0.002 0.000 0.208 17 R C 0.879 177.124 176.300 -0.092 0.000 1.035 17 R CA 0.888 56.861 56.100 -0.211 0.000 1.004 17 R CB -0.490 29.535 30.300 -0.459 0.000 0.917 17 R HN 0.674 nan 8.270 nan 0.000 0.462 18 D N 1.034 121.401 120.400 -0.054 0.000 2.084 18 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 18 D C 1.274 177.590 176.300 0.027 0.000 0.990 18 D CA 1.269 55.264 54.000 -0.007 0.000 0.826 18 D CB -0.334 40.462 40.800 -0.005 0.000 0.971 18 D HN 0.147 nan 8.370 nan 0.000 0.453 19 D N 0.714 121.129 120.400 0.025 0.000 2.205 19 D HA -0.170 4.469 4.640 -0.002 0.000 0.190 19 D C 2.368 178.715 176.300 0.078 0.000 1.002 19 D CA 0.700 54.729 54.000 0.049 0.000 0.848 19 D CB -0.684 40.143 40.800 0.044 0.000 0.975 19 D HN 0.165 nan 8.370 nan 0.000 0.449 20 L N 0.254 121.533 121.223 0.093 0.000 1.978 20 L HA -0.280 4.059 4.340 -0.002 0.000 0.218 20 L C 2.132 179.105 176.870 0.171 0.000 1.075 20 L CA 1.681 56.611 54.840 0.149 0.000 0.767 20 L CB -0.665 41.521 42.059 0.212 0.000 0.890 20 L HN 0.050 nan 8.230 nan 0.000 0.434 21 N N -0.217 118.590 118.700 0.178 0.000 2.137 21 N HA -0.246 4.493 4.740 -0.002 0.000 0.190 21 N C 1.600 177.189 175.510 0.132 0.000 1.017 21 N CA 1.219 54.375 53.050 0.176 0.000 0.859 21 N CB -0.343 38.237 38.487 0.155 0.000 1.002 21 N HN 0.164 nan 8.380 nan 0.000 0.428 22 L N 0.286 121.571 121.223 0.104 0.000 2.079 22 L HA -0.094 4.245 4.340 -0.002 0.000 0.210 22 L C 1.751 178.681 176.870 0.100 0.000 1.081 22 L CA 1.403 56.297 54.840 0.089 0.000 0.752 22 L CB -0.447 41.655 42.059 0.072 0.000 0.896 22 L HN 0.013 nan 8.230 nan 0.000 0.433 23 V N -0.453 119.527 119.914 0.111 0.000 2.379 23 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 23 V C 2.516 178.694 176.094 0.140 0.000 1.044 23 V CA 1.797 64.163 62.300 0.110 0.000 1.036 23 V CB -0.429 31.459 31.823 0.108 0.000 0.664 23 V HN 0.425 nan 8.190 nan 0.000 0.453 24 L N 0.021 121.363 121.223 0.198 0.000 2.017 24 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 24 L C 2.822 179.862 176.870 0.285 0.000 1.073 24 L CA 1.692 56.728 54.840 0.326 0.000 0.745 24 L CB -1.153 41.084 42.059 0.298 0.000 0.894 24 L HN 0.370 nan 8.230 nan 0.000 0.432 25 A N 0.400 123.329 122.820 0.180 0.000 1.859 25 A HA -0.259 4.059 4.320 -0.002 0.000 0.217 25 A C 2.375 180.035 177.584 0.126 0.000 1.198 25 A CA 2.772 54.891 52.037 0.137 0.000 0.629 25 A CB -1.215 17.843 19.000 0.096 0.000 0.830 25 A HN 0.410 nan 8.150 nan 0.000 0.446 26 T N 0.388 115.003 114.554 0.102 0.000 2.737 26 T HA -0.107 4.242 4.350 -0.002 0.000 0.269 26 T C 2.082 176.823 174.700 0.069 0.000 1.040 26 T CA 1.787 63.933 62.100 0.077 0.000 1.142 26 T CB -0.508 68.402 68.868 0.069 0.000 0.861 26 T HN 0.662 nan 8.240 nan 0.000 0.456 27 A N 0.911 123.770 122.820 0.066 0.000 2.015 27 A HA 0.258 4.576 4.320 -0.002 0.000 0.219 27 A C 2.520 180.098 177.584 -0.011 0.000 1.163 27 A CA 1.608 53.614 52.037 -0.051 0.000 0.646 27 A CB -0.726 18.110 19.000 -0.274 0.000 0.806 27 A HN 0.525 nan 8.150 nan 0.000 0.448 28 A N -0.388 122.551 122.820 0.199 0.000 1.935 28 A HA 0.026 4.345 4.320 -0.002 0.000 0.214 28 A C 2.068 179.680 177.584 0.047 0.000 1.178 28 A CA 1.183 53.341 52.037 0.203 0.000 0.640 28 A CB -0.219 18.913 19.000 0.221 0.000 0.825 28 A HN 0.305 nan 8.150 nan 0.000 0.447 29 K N 0.294 120.725 120.400 0.052 0.000 1.991 29 K HA -0.110 4.209 4.320 -0.002 0.000 0.212 29 K C 1.876 178.484 176.600 0.012 0.000 1.049 29 K CA 1.428 57.733 56.287 0.029 0.000 0.932 29 K CB -0.977 31.547 32.500 0.039 0.000 0.717 29 K HN 0.497 nan 8.250 nan 0.000 0.441 30 L N 1.210 122.448 121.223 0.025 0.000 2.127 30 L HA -0.195 4.143 4.340 -0.002 0.000 0.211 30 L C 2.732 179.611 176.870 0.016 0.000 1.089 30 L CA 1.331 56.202 54.840 0.052 0.000 0.757 30 L CB -0.346 41.776 42.059 0.105 0.000 0.899 30 L HN 0.249 nan 8.230 nan 0.000 0.434 31 K N -0.055 120.239 120.400 -0.176 0.000 2.025 31 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 31 K C 2.144 178.604 176.600 -0.233 0.000 1.049 31 K CA 1.322 57.269 56.287 -0.566 0.000 0.933 31 K CB -0.064 31.866 32.500 -0.951 0.000 0.714 31 K HN 0.280 nan 8.250 nan 0.000 0.438 32 A N 1.149 123.894 122.820 -0.124 0.000 1.854 32 A HA -0.046 4.273 4.320 -0.002 0.000 0.214 32 A C 0.483 178.056 177.584 -0.018 0.000 1.192 32 A CA 1.166 53.170 52.037 -0.056 0.000 0.611 32 A CB -0.107 18.874 19.000 -0.031 0.000 0.832 32 A HN 0.321 nan 8.150 nan 0.000 0.442 33 N N 0.646 119.344 118.700 -0.003 0.000 2.682 33 N HA 0.314 5.053 4.740 -0.002 0.000 0.252 33 N C -3.145 172.383 175.510 0.031 0.000 1.081 33 N CA -1.305 51.755 53.050 0.015 0.000 0.844 33 N CB 1.232 39.727 38.487 0.014 0.000 1.167 33 N HN 0.269 nan 8.380 nan 0.000 0.523 34 P HA 0.098 nan 4.420 nan 0.000 0.271 34 P C -0.747 176.583 177.300 0.050 0.000 1.216 34 P CA -0.056 63.084 63.100 0.068 0.000 0.776 34 P CB 1.090 32.844 31.700 0.091 0.000 0.881 35 Q N 3.705 123.536 119.800 0.051 0.000 2.607 35 Q HA 0.214 4.553 4.340 -0.002 0.000 0.247 35 Q C -1.551 174.471 176.000 0.036 0.000 1.033 35 Q CA -1.587 54.239 55.803 0.037 0.000 0.769 35 Q CB 1.453 30.211 28.738 0.034 0.000 1.169 35 Q HN 0.395 nan 8.270 nan 0.000 0.508 36 P HA -0.150 nan 4.420 nan 0.000 0.231 36 P C -0.092 177.218 177.300 0.017 0.000 1.158 36 P CA 1.085 64.203 63.100 0.030 0.000 0.763 36 P CB 0.545 32.261 31.700 0.028 0.000 0.805 37 E N -1.190 119.013 120.200 0.005 0.000 2.758 37 E HA 0.097 4.446 4.350 -0.002 0.000 0.215 37 E C 1.242 177.835 176.600 -0.013 0.000 0.985 37 E CA -0.383 56.005 56.400 -0.019 0.000 1.102 37 E CB 0.006 29.684 29.700 -0.037 0.000 1.042 37 E HN 0.081 nan 8.360 nan 0.000 0.480 38 L N 0.346 121.575 121.223 0.011 0.000 2.191 38 L HA -0.069 4.269 4.340 -0.002 0.000 0.212 38 L C 1.322 178.210 176.870 0.029 0.000 1.103 38 L CA 1.765 56.618 54.840 0.022 0.000 0.769 38 L CB -0.005 42.075 42.059 0.035 0.000 0.908 38 L HN 0.131 nan 8.230 nan 0.000 0.438 39 L N -0.864 120.374 121.223 0.026 0.000 3.289 39 L HA 0.215 4.554 4.340 -0.002 0.000 0.291 39 L C 0.187 177.073 176.870 0.026 0.000 1.279 39 L CA -0.566 54.297 54.840 0.039 0.000 1.025 39 L CB 0.120 42.207 42.059 0.046 0.000 1.413 39 L HN -0.056 nan 8.230 nan 0.000 0.593 40 K N 0.400 120.784 120.400 -0.026 0.000 2.485 40 K HA 0.012 4.331 4.320 -0.002 0.000 0.277 40 K C 0.711 177.284 176.600 -0.044 0.000 0.990 40 K CA 0.875 57.095 56.287 -0.112 0.000 0.994 40 K CB 0.061 32.393 32.500 -0.280 0.000 0.906 40 K HN 0.188 nan 8.250 nan 0.000 0.488 41 H N 0.037 119.130 119.070 0.039 0.000 3.882 41 H HA -0.168 4.387 4.556 -0.002 0.000 0.165 41 H C -0.580 174.770 175.328 0.036 0.000 0.896 41 H CA 1.264 57.334 56.048 0.036 0.000 1.243 41 H CB -0.969 28.813 29.762 0.033 0.000 0.958 41 H HN 0.554 nan 8.280 nan 0.000 0.400 42 K N 1.124 121.613 120.400 0.147 0.000 2.098 42 K HA 0.609 4.927 4.320 -0.002 0.000 0.261 42 K C 0.292 176.937 176.600 0.076 0.000 0.987 42 K CA -0.609 55.737 56.287 0.098 0.000 0.916 42 K CB 2.412 34.959 32.500 0.078 0.000 1.039 42 K HN -0.108 nan 8.250 nan 0.000 0.455 43 V N 4.152 124.102 119.914 0.060 0.000 2.487 43 V HA 0.340 4.458 4.120 -0.002 0.000 0.298 43 V C -0.344 175.768 176.094 0.031 0.000 1.028 43 V CA -0.891 61.437 62.300 0.046 0.000 0.860 43 V CB 1.581 33.435 31.823 0.052 0.000 0.991 43 V HN 0.527 nan 8.190 nan 0.000 0.427 44 I N 3.566 124.139 120.570 0.005 0.000 2.493 44 I HA 0.665 4.834 4.170 -0.002 0.000 0.298 44 I C 0.431 176.528 176.117 -0.033 0.000 0.998 44 I CA -0.837 60.455 61.300 -0.013 0.000 1.137 44 I CB 1.809 39.792 38.000 -0.028 0.000 1.310 44 I HN 0.653 nan 8.210 nan 0.000 0.445 45 A N 3.631 126.421 122.820 -0.050 0.000 2.252 45 A HA 0.436 4.755 4.320 -0.002 0.000 0.309 45 A C 0.215 177.695 177.584 -0.175 0.000 1.285 45 A CA -0.316 51.663 52.037 -0.096 0.000 0.900 45 A CB 0.445 19.397 19.000 -0.080 0.000 1.157 45 A HN 0.653 nan 8.150 nan 0.000 0.536 46 S N 2.495 118.087 115.700 -0.180 0.000 2.921 46 S HA 0.291 4.760 4.470 -0.002 0.000 0.244 46 S C -0.356 174.063 174.600 -0.302 0.000 1.291 46 S CA -0.485 57.631 58.200 -0.139 0.000 1.010 46 S CB -0.990 62.220 63.200 0.017 0.000 1.255 46 S HN 0.698 nan 8.310 nan 0.000 0.492 47 C N 5.674 124.632 119.300 -0.569 0.000 2.192 47 C HA 0.423 4.882 4.460 -0.002 0.000 0.337 47 C C -0.032 174.532 174.990 -0.710 0.000 1.103 47 C CA -0.789 57.551 59.018 -1.130 0.000 1.581 47 C CB -2.070 25.104 27.740 -0.944 0.000 2.070 47 C HN 0.780 nan 8.230 nan 0.000 0.485 48 F N 3.166 122.836 119.950 -0.466 0.000 2.395 48 F HA 0.326 4.852 4.527 -0.002 0.000 0.347 48 F C 0.983 176.890 175.800 0.177 0.000 1.157 48 F CA -0.976 57.001 58.000 -0.039 0.000 1.272 48 F CB -0.260 38.719 39.000 -0.035 0.000 1.607 48 F HN 0.532 nan 8.300 nan 0.000 0.571 49 F N -0.307 119.819 119.950 0.293 0.000 2.236 49 F HA -0.155 4.371 4.527 -0.002 0.000 0.302 49 F C 1.490 177.301 175.800 0.019 0.000 1.073 49 F CA 0.981 59.070 58.000 0.148 0.000 1.336 49 F CB -0.185 38.749 39.000 -0.109 0.000 1.040 49 F HN 0.229 nan 8.300 nan 0.000 0.507 50 E N 0.584 120.934 120.200 0.251 0.000 2.183 50 E HA 0.555 4.904 4.350 -0.002 0.000 0.271 50 E C -0.820 175.930 176.600 0.249 0.000 0.919 50 E CA -0.837 55.662 56.400 0.164 0.000 0.781 50 E CB 1.693 31.457 29.700 0.106 0.000 1.140 50 E HN 0.014 nan 8.360 nan 0.000 0.402 51 A N 2.871 125.790 122.820 0.165 0.000 2.440 51 A HA 0.318 4.636 4.320 -0.002 0.000 0.251 51 A C -0.066 177.596 177.584 0.130 0.000 1.089 51 A CA 0.077 52.195 52.037 0.135 0.000 0.779 51 A CB 0.580 19.620 19.000 0.067 0.000 1.022 51 A HN 0.366 nan 8.150 nan 0.000 0.492 52 S N 1.866 117.608 115.700 0.070 0.000 2.548 52 S HA 0.246 4.715 4.470 -0.002 0.000 0.168 52 S C 0.796 175.324 174.600 -0.119 0.000 1.068 52 S CA 0.071 58.302 58.200 0.051 0.000 1.129 52 S CB -0.180 63.154 63.200 0.223 0.000 1.435 52 S HN 0.737 nan 8.310 nan 0.000 0.410 53 T N 3.314 117.817 114.554 -0.084 0.000 2.684 53 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 53 T C 1.896 176.546 174.700 -0.083 0.000 1.036 53 T CA 1.569 63.602 62.100 -0.112 0.000 1.148 53 T CB -0.249 68.587 68.868 -0.053 0.000 0.863 53 T HN 0.651 nan 8.240 nan 0.000 0.436 54 R N 0.544 121.039 120.500 -0.008 0.000 2.115 54 R HA -0.088 4.251 4.340 -0.002 0.000 0.230 54 R C 2.020 178.356 176.300 0.060 0.000 1.111 54 R CA 1.527 57.646 56.100 0.032 0.000 0.976 54 R CB -0.326 30.016 30.300 0.070 0.000 0.870 54 R HN 0.319 nan 8.270 nan 0.000 0.445 55 T N 0.144 114.756 114.554 0.098 0.000 2.976 55 T HA 0.007 4.355 4.350 -0.002 0.000 0.257 55 T C 1.697 176.527 174.700 0.217 0.000 1.051 55 T CA 0.764 63.013 62.100 0.248 0.000 1.141 55 T CB -0.086 69.050 68.868 0.446 0.000 0.881 55 T HN 0.296 nan 8.240 nan 0.000 0.461 56 R N 0.885 121.249 120.500 -0.226 0.000 2.066 56 R HA 0.052 4.390 4.340 -0.002 0.000 0.232 56 R C 2.287 178.516 176.300 -0.118 0.000 1.131 56 R CA 1.045 56.815 56.100 -0.550 0.000 0.955 56 R CB -0.415 29.148 30.300 -1.228 0.000 0.851 56 R HN 0.323 nan 8.270 nan 0.000 0.432 57 L N 0.210 121.379 121.223 -0.090 0.000 2.046 57 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 57 L C 2.700 179.589 176.870 0.033 0.000 1.077 57 L CA 1.556 56.383 54.840 -0.021 0.000 0.747 57 L CB -0.566 41.478 42.059 -0.024 0.000 0.896 57 L HN 0.334 nan 8.230 nan 0.000 0.432 58 S N -0.115 115.616 115.700 0.050 0.000 2.344 58 S HA -0.207 4.262 4.470 -0.002 0.000 0.217 58 S C 1.998 176.635 174.600 0.063 0.000 1.033 58 S CA 1.263 59.479 58.200 0.027 0.000 1.017 58 S CB -0.428 62.776 63.200 0.008 0.000 0.941 58 S HN 0.297 nan 8.310 nan 0.000 0.430 59 F N 1.786 121.755 119.950 0.031 0.000 2.120 59 F HA -0.140 4.386 4.527 -0.002 0.000 0.300 59 F C 2.637 178.435 175.800 -0.002 0.000 1.095 59 F CA 2.002 60.029 58.000 0.045 0.000 1.249 59 F CB -0.165 38.921 39.000 0.143 0.000 0.995 59 F HN 0.377 nan 8.300 nan 0.000 0.480 60 E N -1.143 119.180 120.200 0.205 0.000 2.204 60 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 60 E C 2.025 178.661 176.600 0.059 0.000 0.989 60 E CA 1.515 57.950 56.400 0.057 0.000 0.824 60 E CB -0.209 29.531 29.700 0.066 0.000 0.756 60 E HN 0.357 nan 8.360 nan 0.000 0.477 61 T N 0.416 115.028 114.554 0.095 0.000 2.896 61 T HA -0.057 4.292 4.350 -0.002 0.000 0.263 61 T C 2.074 176.790 174.700 0.027 0.000 1.050 61 T CA 0.989 63.144 62.100 0.092 0.000 1.140 61 T CB 0.003 68.883 68.868 0.021 0.000 0.877 61 T HN 0.049 nan 8.240 nan 0.000 0.457 62 S N 1.474 117.164 115.700 -0.016 0.000 2.402 62 S HA 0.075 4.543 4.470 -0.002 0.000 0.229 62 S C 2.022 176.617 174.600 -0.009 0.000 1.021 62 S CA 0.820 58.990 58.200 -0.049 0.000 0.974 62 S CB -0.307 62.842 63.200 -0.085 0.000 0.800 62 S HN 0.421 nan 8.310 nan 0.000 0.484 63 M N 0.580 120.168 119.600 -0.020 0.000 2.229 63 M HA -0.049 4.430 4.480 -0.002 0.000 0.264 63 M C 1.568 177.780 176.300 -0.146 0.000 1.063 63 M CA 1.166 56.404 55.300 -0.103 0.000 1.114 63 M CB -0.308 32.168 32.600 -0.207 0.000 1.387 63 M HN 0.317 nan 8.290 nan 0.000 0.420 64 H N -0.885 118.199 119.070 0.025 0.000 2.553 64 H HA 0.179 4.734 4.556 -0.002 0.000 0.265 64 H C 1.614 176.945 175.328 0.005 0.000 0.964 64 H CA 0.494 56.550 56.048 0.013 0.000 1.156 64 H CB 0.210 29.976 29.762 0.007 0.000 1.411 64 H HN 0.183 nan 8.280 nan 0.000 0.558 65 R N 0.598 121.158 120.500 0.099 0.000 2.275 65 R HA 0.117 4.456 4.340 -0.002 0.000 0.199 65 R C 1.371 177.701 176.300 0.051 0.000 0.989 65 R CA 0.204 56.338 56.100 0.056 0.000 1.016 65 R CB 0.109 30.416 30.300 0.011 0.000 0.918 65 R HN 0.321 nan 8.270 nan 0.000 0.473 66 L N -1.022 120.230 121.223 0.048 0.000 2.808 66 L HA 0.290 4.629 4.340 -0.002 0.000 0.246 66 L C 0.795 177.687 176.870 0.037 0.000 1.153 66 L CA 0.226 55.090 54.840 0.040 0.000 0.956 66 L CB 0.517 42.598 42.059 0.037 0.000 1.270 66 L HN 0.237 nan 8.230 nan 0.000 0.528 67 G N 0.929 109.762 108.800 0.056 0.000 2.143 67 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.248 67 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.248 67 G C 0.330 175.266 174.900 0.060 0.000 0.991 67 G CA 0.199 45.333 45.100 0.056 0.000 0.689 67 G HN 0.490 nan 8.290 nan 0.000 0.522 68 A N -0.195 122.654 122.820 0.048 0.000 2.302 68 A HA 0.848 5.166 4.320 -0.002 0.000 0.285 68 A C 0.835 178.440 177.584 0.034 0.000 1.105 68 A CA 0.659 52.715 52.037 0.032 0.000 0.816 68 A CB 0.774 19.775 19.000 0.003 0.000 1.067 68 A HN 0.997 nan 8.150 nan 0.000 0.489 69 S N -0.797 114.934 115.700 0.052 0.000 2.632 69 S HA 0.590 5.059 4.470 -0.002 0.000 0.267 69 S C -0.261 174.338 174.600 -0.002 0.000 1.276 69 S CA -0.459 57.784 58.200 0.072 0.000 0.998 69 S CB 1.136 64.385 63.200 0.082 0.000 0.953 69 S HN 0.707 nan 8.310 nan 0.000 0.547 70 V N 1.213 121.147 119.914 0.034 0.000 2.888 70 V HA 0.762 4.881 4.120 -0.002 0.000 0.309 70 V C -0.606 175.501 176.094 0.023 0.000 1.114 70 V CA -0.809 61.484 62.300 -0.012 0.000 0.940 70 V CB 1.693 33.469 31.823 -0.079 0.000 1.021 70 V HN 0.836 nan 8.190 nan 0.000 0.426 71 V N 0.282 120.193 119.914 -0.004 0.000 3.147 71 V HA 1.152 5.271 4.120 -0.002 0.000 0.306 71 V C -0.191 175.873 176.094 -0.050 0.000 1.209 71 V CA 0.334 62.634 62.300 -0.001 0.000 1.023 71 V CB 1.661 33.495 31.823 0.019 0.000 1.059 71 V HN 1.761 nan 8.190 nan 0.000 0.435 72 G N 1.577 110.344 108.800 -0.056 0.000 2.335 72 G HA2 0.719 4.678 3.960 -0.002 0.000 0.291 72 G HA3 0.719 4.678 3.960 -0.002 0.000 0.291 72 G C -1.543 173.302 174.900 -0.091 0.000 1.261 72 G CA 0.108 45.082 45.100 -0.209 0.000 0.871 72 G HN 2.141 nan 8.290 nan 0.000 0.491 73 F N -2.049 117.875 119.950 -0.043 0.000 2.923 73 F HA 0.940 5.466 4.527 -0.002 0.000 0.323 73 F C -0.263 175.521 175.800 -0.027 0.000 1.189 73 F CA -0.977 56.984 58.000 -0.065 0.000 0.930 73 F CB 1.259 40.179 39.000 -0.134 0.000 1.414 73 F HN 0.966 nan 8.300 nan 0.000 0.496 74 S N -0.666 115.244 115.700 0.351 0.000 2.671 74 S HA 0.320 4.789 4.470 -0.002 0.000 0.277 74 S C -0.956 173.744 174.600 0.167 0.000 1.165 74 S CA -0.123 58.222 58.200 0.241 0.000 0.822 74 S CB 1.077 64.336 63.200 0.098 0.000 1.150 74 S HN 1.108 nan 8.310 nan 0.000 0.479 75 D N 1.487 121.966 120.400 0.133 0.000 2.852 75 D HA -0.136 4.502 4.640 -0.002 0.000 0.196 75 D C 0.183 176.493 176.300 0.017 0.000 1.111 75 D CA 0.767 54.811 54.000 0.073 0.000 0.881 75 D CB -1.472 39.360 40.800 0.054 0.000 1.026 75 D HN 0.288 nan 8.370 nan 0.000 0.425 76 S N -0.885 114.801 115.700 -0.023 0.000 2.784 76 S HA 0.174 4.643 4.470 -0.002 0.000 0.322 76 S C 1.714 176.284 174.600 -0.050 0.000 1.234 76 S CA 0.095 58.256 58.200 -0.064 0.000 1.064 76 S CB 0.423 63.532 63.200 -0.152 0.000 0.787 76 S HN 0.498 nan 8.310 nan 0.000 0.506 77 A N 4.925 127.724 122.820 -0.036 0.000 1.954 77 A HA -0.189 4.130 4.320 -0.002 0.000 0.222 77 A C 1.071 178.634 177.584 -0.035 0.000 1.199 77 A CA 2.062 54.082 52.037 -0.029 0.000 0.657 77 A CB -0.503 18.482 19.000 -0.025 0.000 0.823 77 A HN 0.807 nan 8.150 nan 0.000 0.463 78 N N -1.152 117.519 118.700 -0.049 0.000 2.442 78 N HA 0.310 5.049 4.740 -0.002 0.000 0.274 78 N C -0.507 174.957 175.510 -0.077 0.000 1.002 78 N CA 0.063 53.083 53.050 -0.051 0.000 0.910 78 N CB 0.860 39.320 38.487 -0.046 0.000 1.244 78 N HN 0.119 nan 8.380 nan 0.000 0.492 79 T N 2.059 116.574 114.554 -0.065 0.000 2.567 79 T HA -0.133 4.215 4.350 -0.002 0.000 0.218 79 T C 0.016 174.612 174.700 -0.173 0.000 1.017 79 T CA 0.935 62.992 62.100 -0.072 0.000 1.161 79 T CB -0.215 68.648 68.868 -0.008 0.000 1.010 79 T HN 0.503 nan 8.240 nan 0.000 0.447 80 S N 5.110 120.578 115.700 -0.386 0.000 2.603 80 S HA 0.525 4.994 4.470 -0.002 0.000 0.268 80 S C -0.040 174.273 174.600 -0.477 0.000 1.317 80 S CA -0.820 56.971 58.200 -0.681 0.000 1.012 80 S CB 0.668 62.839 63.200 -1.715 0.000 0.926 80 S HN 0.925 nan 8.310 nan 0.000 0.539 81 L N 1.061 122.086 121.223 -0.329 0.000 0.762 81 L HA -0.194 4.145 4.340 -0.002 0.000 0.363 81 L C 0.987 177.826 176.870 -0.052 0.000 1.004 81 L CA 1.573 56.351 54.840 -0.103 0.000 1.223 81 L CB -1.531 40.526 42.059 -0.004 0.000 0.295 81 L HN 1.195 nan 8.230 nan 0.000 0.182 82 G N 3.803 112.590 108.800 -0.022 0.000 3.329 82 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.220 82 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.220 82 G C 0.588 175.471 174.900 -0.028 0.000 1.358 82 G CA 0.697 45.784 45.100 -0.021 0.000 0.856 82 G HN 1.426 nan 8.290 nan 0.000 0.551 83 K N -0.887 119.484 120.400 -0.048 0.000 3.291 83 K HA -0.161 4.157 4.320 -0.002 0.000 0.290 83 K C 0.713 177.290 176.600 -0.038 0.000 1.235 83 K CA 1.919 58.176 56.287 -0.051 0.000 0.848 83 K CB -1.791 30.686 32.500 -0.039 0.000 1.295 83 K HN 0.744 nan 8.250 nan 0.000 0.497 84 K N -1.438 118.941 120.400 -0.035 0.000 2.596 84 K HA 0.165 4.484 4.320 -0.002 0.000 0.202 84 K C 0.589 177.173 176.600 -0.026 0.000 1.638 84 K CA 0.614 56.884 56.287 -0.028 0.000 1.022 84 K CB 1.462 33.948 32.500 -0.022 0.000 1.382 84 K HN 0.323 nan 8.250 nan 0.000 0.622 85 G N 2.348 111.131 108.800 -0.028 0.000 2.155 85 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.135 85 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.135 85 G C -0.384 174.500 174.900 -0.027 0.000 1.023 85 G CA 0.048 45.133 45.100 -0.025 0.000 0.688 85 G HN 0.335 nan 8.290 nan 0.000 0.499 86 E N 0.526 120.708 120.200 -0.030 0.000 2.392 86 E HA 0.542 4.890 4.350 -0.002 0.000 0.256 86 E C 0.845 177.416 176.600 -0.047 0.000 1.145 86 E CA -0.010 56.367 56.400 -0.038 0.000 0.929 86 E CB 0.357 30.034 29.700 -0.038 0.000 0.998 86 E HN 0.489 nan 8.360 nan 0.000 0.442 87 T N 0.286 114.798 114.554 -0.071 0.000 2.926 87 T HA -0.006 4.343 4.350 -0.002 0.000 0.307 87 T C 1.060 175.685 174.700 -0.126 0.000 1.059 87 T CA -0.637 61.403 62.100 -0.100 0.000 1.122 87 T CB 0.903 69.693 68.868 -0.131 0.000 0.972 87 T HN 0.572 nan 8.240 nan 0.000 0.545 88 L N 2.742 123.885 121.223 -0.134 0.000 2.051 88 L HA -0.068 4.271 4.340 -0.002 0.000 0.214 88 L C 2.688 179.411 176.870 -0.245 0.000 1.076 88 L CA 2.543 57.289 54.840 -0.157 0.000 0.758 88 L CB -1.663 40.264 42.059 -0.219 0.000 0.890 88 L HN 0.956 nan 8.230 nan 0.000 0.433 89 A N -0.823 121.734 122.820 -0.438 0.000 1.865 89 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 89 A C 2.042 179.296 177.584 -0.549 0.000 1.191 89 A CA 2.020 53.523 52.037 -0.891 0.000 0.623 89 A CB -1.042 17.098 19.000 -1.434 0.000 0.826 89 A HN 0.567 nan 8.150 nan 0.000 0.444 90 D N -0.940 119.259 120.400 -0.336 0.000 2.263 90 D HA -0.071 4.567 4.640 -0.002 0.000 0.208 90 D C 1.859 178.084 176.300 -0.126 0.000 0.971 90 D CA 1.544 55.429 54.000 -0.191 0.000 0.867 90 D CB -0.294 40.431 40.800 -0.126 0.000 0.929 90 D HN 0.455 nan 8.370 nan 0.000 0.492 91 T N 0.380 114.874 114.554 -0.101 0.000 2.770 91 T HA -0.037 4.312 4.350 -0.002 0.000 0.258 91 T C 2.022 176.723 174.700 0.002 0.000 1.039 91 T CA 0.197 62.299 62.100 0.003 0.000 1.143 91 T CB 0.014 68.963 68.868 0.135 0.000 0.866 91 T HN 0.005 nan 8.240 nan 0.000 0.428 92 I N 1.526 122.087 120.570 -0.015 0.000 2.226 92 I HA -0.125 4.043 4.170 -0.002 0.000 0.245 92 I C 2.594 178.688 176.117 -0.039 0.000 1.100 92 I CA 1.063 62.366 61.300 0.005 0.000 1.374 92 I CB -0.529 37.481 38.000 0.017 0.000 1.057 92 I HN 0.116 nan 8.210 nan 0.000 0.413 93 S N -0.511 115.143 115.700 -0.076 0.000 2.392 93 S HA -0.210 4.259 4.470 -0.002 0.000 0.232 93 S C 2.078 176.618 174.600 -0.100 0.000 1.041 93 S CA 1.639 59.811 58.200 -0.045 0.000 1.026 93 S CB -0.514 62.648 63.200 -0.063 0.000 0.845 93 S HN 0.432 nan 8.310 nan 0.000 0.465 94 V N 2.255 122.070 119.914 -0.166 0.000 2.300 94 V HA -0.046 4.072 4.120 -0.002 0.000 0.241 94 V C 1.851 177.565 176.094 -0.633 0.000 1.034 94 V CA 1.042 63.149 62.300 -0.321 0.000 1.021 94 V CB -0.467 31.192 31.823 -0.274 0.000 0.662 94 V HN 0.386 nan 8.190 nan 0.000 0.458 95 I N 2.013 122.271 120.570 -0.521 0.000 2.300 95 I HA -0.220 3.948 4.170 -0.002 0.000 0.252 95 I C 2.674 178.614 176.117 -0.295 0.000 1.119 95 I CA 2.240 63.245 61.300 -0.493 0.000 1.384 95 I CB -2.035 35.910 38.000 -0.092 0.000 1.062 95 I HN 0.619 nan 8.210 nan 0.000 0.426 96 S N 0.386 115.981 115.700 -0.176 0.000 2.507 96 S HA -0.122 4.347 4.470 -0.002 0.000 0.235 96 S C 1.837 176.404 174.600 -0.055 0.000 0.988 96 S CA 1.254 59.416 58.200 -0.065 0.000 0.944 96 S CB -1.040 62.153 63.200 -0.013 0.000 0.762 96 S HN 0.667 nan 8.310 nan 0.000 0.526 97 T N -2.082 112.385 114.554 -0.145 0.000 3.067 97 T HA 0.124 4.473 4.350 -0.002 0.000 0.261 97 T C 1.313 176.107 174.700 0.156 0.000 1.110 97 T CA 0.209 62.300 62.100 -0.015 0.000 1.113 97 T CB -0.463 68.395 68.868 -0.017 0.000 0.917 97 T HN 0.469 nan 8.240 nan 0.000 0.499 98 Y N 2.211 122.528 120.300 0.029 0.000 2.441 98 Y HA 0.432 4.981 4.550 -0.002 0.000 0.288 98 Y C 1.558 177.470 175.900 0.020 0.000 1.118 98 Y CA -1.168 56.946 58.100 0.023 0.000 1.215 98 Y CB -0.799 37.675 38.460 0.023 0.000 1.118 98 Y HN 0.253 nan 8.280 nan 0.000 0.547 99 V N -1.775 118.245 119.914 0.177 0.000 3.211 99 V HA 0.458 4.577 4.120 -0.002 0.000 0.319 99 V C 0.223 176.357 176.094 0.067 0.000 1.096 99 V CA -0.685 61.677 62.300 0.104 0.000 1.029 99 V CB 1.593 33.460 31.823 0.074 0.000 1.137 99 V HN -0.062 nan 8.190 nan 0.000 0.453 100 D N 0.496 120.927 120.400 0.052 0.000 2.389 100 D HA 0.591 5.230 4.640 -0.002 0.000 0.206 100 D C 0.453 176.770 176.300 0.028 0.000 1.055 100 D CA 1.327 55.352 54.000 0.041 0.000 0.856 100 D CB 1.105 41.934 40.800 0.048 0.000 0.957 100 D HN 1.043 nan 8.370 nan 0.000 0.509 101 A N -0.008 122.826 122.820 0.024 0.000 2.583 101 A HA 0.624 4.942 4.320 -0.002 0.000 0.292 101 A C -1.780 175.801 177.584 -0.006 0.000 1.045 101 A CA -0.652 51.395 52.037 0.017 0.000 0.672 101 A CB 0.756 19.767 19.000 0.019 0.000 1.283 101 A HN -0.004 nan 8.150 nan 0.000 0.419 102 I N 0.890 121.448 120.570 -0.021 0.000 2.499 102 I HA 0.522 4.691 4.170 -0.002 0.000 0.288 102 I C -0.961 175.078 176.117 -0.130 0.000 1.048 102 I CA -1.011 60.247 61.300 -0.070 0.000 1.062 102 I CB 2.147 40.120 38.000 -0.044 0.000 1.238 102 I HN 0.349 nan 8.210 nan 0.000 0.426 103 V N 7.168 126.941 119.914 -0.236 0.000 2.448 103 V HA 0.603 4.721 4.120 -0.002 0.000 0.295 103 V C -0.094 175.718 176.094 -0.470 0.000 1.025 103 V CA -0.433 61.615 62.300 -0.419 0.000 0.859 103 V CB 1.664 33.085 31.823 -0.669 0.000 0.988 103 V HN 0.771 nan 8.190 nan 0.000 0.431 104 M N 3.992 123.323 119.600 -0.448 0.000 2.531 104 M HA 0.810 5.288 4.480 -0.002 0.000 0.286 104 M C -1.081 174.947 176.300 -0.453 0.000 1.232 104 M CA -0.939 54.112 55.300 -0.416 0.000 0.877 104 M CB 2.762 35.349 32.600 -0.021 0.000 1.726 104 M HN 0.450 nan 8.290 nan 0.000 0.463 105 R N 1.147 121.374 120.500 -0.455 0.000 2.561 105 R HA 0.571 4.910 4.340 -0.002 0.000 0.297 105 R C -1.883 174.461 176.300 0.074 0.000 0.969 105 R CA -0.323 55.625 56.100 -0.255 0.000 0.879 105 R CB 1.360 31.458 30.300 -0.338 0.000 1.178 105 R HN 0.860 nan 8.270 nan 0.000 0.445 106 H N 4.856 123.898 119.070 -0.048 0.000 2.806 106 H HA 0.325 4.880 4.556 -0.002 0.000 0.367 106 H C -2.225 173.079 175.328 -0.040 0.000 1.136 106 H CA -2.225 53.794 56.048 -0.048 0.000 1.178 106 H CB 2.850 32.478 29.762 -0.224 0.000 1.718 106 H HN 0.456 nan 8.280 nan 0.000 0.540 107 P HA -0.004 nan 4.420 nan 0.000 0.241 107 P C -0.265 177.123 177.300 0.146 0.000 1.191 107 P CA 0.511 63.673 63.100 0.103 0.000 0.771 107 P CB 0.912 32.629 31.700 0.027 0.000 0.929 108 Q N 0.573 120.542 119.800 0.281 0.000 2.271 108 Q HA 0.234 4.573 4.340 -0.002 0.000 0.258 108 Q C -0.419 175.554 176.000 -0.045 0.000 0.936 108 Q CA -0.651 55.191 55.803 0.065 0.000 0.909 108 Q CB 1.171 29.907 28.738 -0.003 0.000 1.253 108 Q HN 0.021 nan 8.270 nan 0.000 0.440 109 E N 0.432 120.612 120.200 -0.033 0.000 2.414 109 E HA 0.191 4.540 4.350 -0.002 0.000 0.263 109 E C 0.852 177.401 176.600 -0.085 0.000 1.000 109 E CA 1.233 57.607 56.400 -0.043 0.000 0.914 109 E CB 0.367 30.054 29.700 -0.020 0.000 0.948 109 E HN 0.846 nan 8.360 nan 0.000 0.444 110 G N 1.861 110.610 108.800 -0.086 0.000 2.159 110 G HA2 -0.349 3.609 3.960 -0.002 0.000 0.256 110 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.256 110 G C 1.061 175.866 174.900 -0.159 0.000 0.977 110 G CA 0.582 45.621 45.100 -0.101 0.000 0.652 110 G HN 0.671 nan 8.290 nan 0.000 0.531 111 A N 0.138 122.816 122.820 -0.237 0.000 1.933 111 A HA 0.411 4.730 4.320 -0.002 0.000 0.218 111 A C 2.786 180.221 177.584 -0.249 0.000 1.175 111 A CA 2.516 54.324 52.037 -0.381 0.000 0.628 111 A CB -0.728 17.890 19.000 -0.636 0.000 0.814 111 A HN 1.765 nan 8.150 nan 0.000 0.444 112 A N -0.649 122.071 122.820 -0.168 0.000 1.968 112 A HA -0.068 4.250 4.320 -0.002 0.000 0.217 112 A C 2.208 179.710 177.584 -0.136 0.000 1.169 112 A CA 1.498 53.453 52.037 -0.136 0.000 0.638 112 A CB -0.386 18.555 19.000 -0.099 0.000 0.812 112 A HN 0.529 nan 8.150 nan 0.000 0.446 113 R N -0.626 119.806 120.500 -0.114 0.000 2.119 113 R HA 0.074 4.413 4.340 -0.002 0.000 0.222 113 R C 2.038 178.285 176.300 -0.089 0.000 1.088 113 R CA 1.124 57.164 56.100 -0.101 0.000 0.984 113 R CB -0.275 29.982 30.300 -0.073 0.000 0.884 113 R HN 0.554 nan 8.270 nan 0.000 0.447 114 L N 0.082 121.264 121.223 -0.069 0.000 2.109 114 L HA 0.008 4.347 4.340 -0.002 0.000 0.207 114 L C 2.264 179.222 176.870 0.146 0.000 1.086 114 L CA 1.507 56.360 54.840 0.021 0.000 0.760 114 L CB -0.321 41.751 42.059 0.021 0.000 0.910 114 L HN 0.229 nan 8.230 nan 0.000 0.437 115 A N -0.678 122.166 122.820 0.040 0.000 1.908 115 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 115 A C 2.241 179.854 177.584 0.050 0.000 1.181 115 A CA 2.343 54.431 52.037 0.085 0.000 0.627 115 A CB -1.248 17.728 19.000 -0.039 0.000 0.818 115 A HN 0.480 nan 8.150 nan 0.000 0.445 116 T N 0.459 114.938 114.554 -0.124 0.000 2.685 116 T HA -0.192 4.157 4.350 -0.002 0.000 0.268 116 T C 1.211 175.832 174.700 -0.132 0.000 1.034 116 T CA 1.903 63.849 62.100 -0.257 0.000 1.149 116 T CB -0.419 68.254 68.868 -0.325 0.000 0.860 116 T HN 0.726 nan 8.240 nan 0.000 0.449 117 E N -0.616 119.468 120.200 -0.193 0.000 2.382 117 E HA 0.121 4.470 4.350 -0.002 0.000 0.190 117 E C 0.226 176.358 176.600 -0.781 0.000 1.125 117 E CA 0.175 56.310 56.400 -0.442 0.000 0.929 117 E CB -0.007 29.338 29.700 -0.592 0.000 1.053 117 E HN 0.585 nan 8.360 nan 0.000 0.475 118 F N -1.768 118.157 119.950 -0.042 0.000 2.897 118 F HA -0.017 4.509 4.527 -0.002 0.000 0.377 118 F C 1.905 177.689 175.800 -0.026 0.000 0.917 118 F CA -0.072 57.907 58.000 -0.035 0.000 1.079 118 F CB 0.329 39.302 39.000 -0.046 0.000 1.068 118 F HN -0.016 nan 8.300 nan 0.000 0.581 119 S N 0.368 116.147 115.700 0.133 0.000 2.711 119 S HA 0.277 4.746 4.470 -0.002 0.000 0.237 119 S C 1.665 176.310 174.600 0.074 0.000 0.971 119 S CA 0.719 58.971 58.200 0.087 0.000 0.964 119 S CB -1.190 62.048 63.200 0.064 0.000 0.775 119 S HN 0.707 nan 8.310 nan 0.000 0.540 120 G N 3.556 112.397 108.800 0.068 0.000 2.634 120 G HA2 -0.473 3.486 3.960 -0.002 0.000 0.318 120 G HA3 -0.473 3.486 3.960 -0.002 0.000 0.318 120 G C 0.616 175.541 174.900 0.042 0.000 1.207 120 G CA 0.505 45.631 45.100 0.044 0.000 0.987 120 G HN 0.804 nan 8.290 nan 0.000 0.547 121 N N 0.533 119.252 118.700 0.031 0.000 2.236 121 N HA 0.163 4.902 4.740 -0.002 0.000 0.196 121 N C 0.593 176.109 175.510 0.010 0.000 1.114 121 N CA 0.725 53.781 53.050 0.009 0.000 0.859 121 N CB 0.670 39.158 38.487 0.002 0.000 0.982 121 N HN 0.532 nan 8.380 nan 0.000 0.493 122 V N 3.100 123.043 119.914 0.048 0.000 2.470 122 V HA 0.192 4.311 4.120 -0.002 0.000 0.276 122 V C -2.090 174.090 176.094 0.145 0.000 1.040 122 V CA -1.069 61.267 62.300 0.061 0.000 1.008 122 V CB 0.796 32.650 31.823 0.052 0.000 0.990 122 V HN 0.075 nan 8.190 nan 0.000 0.477 123 P HA 0.145 nan 4.420 nan 0.000 0.271 123 P C -0.733 176.690 177.300 0.205 0.000 1.220 123 P CA 0.168 63.385 63.100 0.196 0.000 0.768 123 P CB 0.923 32.626 31.700 0.004 0.000 0.848 124 V N 5.498 125.551 119.914 0.232 0.000 2.409 124 V HA 0.468 4.586 4.120 -0.002 0.000 0.291 124 V C -1.298 174.800 176.094 0.006 0.000 1.020 124 V CA -0.821 61.470 62.300 -0.014 0.000 0.848 124 V CB 0.811 32.529 31.823 -0.176 0.000 0.990 124 V HN 0.150 nan 8.190 nan 0.000 0.430 125 L N 5.861 127.083 121.223 -0.002 0.000 2.272 125 L HA 0.521 4.860 4.340 -0.002 0.000 0.289 125 L C 0.260 177.113 176.870 -0.029 0.000 1.032 125 L CA -0.122 54.739 54.840 0.035 0.000 0.810 125 L CB 1.036 43.159 42.059 0.106 0.000 1.205 125 L HN 0.765 nan 8.230 nan 0.000 0.422 126 N N 2.113 120.823 118.700 0.017 0.000 2.442 126 N HA 0.307 5.046 4.740 -0.002 0.000 0.265 126 N C 0.480 176.042 175.510 0.086 0.000 1.138 126 N CA 0.315 53.366 53.050 0.001 0.000 0.956 126 N CB 1.481 39.976 38.487 0.014 0.000 1.067 126 N HN 0.719 nan 8.380 nan 0.000 0.474 127 A N 2.381 125.190 122.820 -0.019 0.000 2.348 127 A HA 0.500 4.819 4.320 -0.002 0.000 0.224 127 A C 0.645 178.187 177.584 -0.070 0.000 1.227 127 A CA 0.436 52.539 52.037 0.110 0.000 0.885 127 A CB -0.348 18.581 19.000 -0.118 0.000 0.933 127 A HN 0.840 nan 8.150 nan 0.000 0.506 128 G N 0.871 109.599 108.800 -0.121 0.000 2.196 128 G HA2 0.379 4.338 3.960 -0.002 0.000 0.215 128 G HA3 0.379 4.338 3.960 -0.002 0.000 0.215 128 G C -1.767 173.080 174.900 -0.088 0.000 1.640 128 G CA -0.164 44.809 45.100 -0.210 0.000 0.946 128 G HN 0.371 nan 8.290 nan 0.000 0.710 129 D N 2.171 122.544 120.400 -0.045 0.000 2.421 129 D HA 0.545 5.184 4.640 -0.002 0.000 0.254 129 D C 1.016 177.315 176.300 -0.001 0.000 1.238 129 D CA 0.301 54.289 54.000 -0.020 0.000 0.919 129 D CB 1.090 41.859 40.800 -0.051 0.000 1.152 129 D HN 1.718 nan 8.370 nan 0.000 0.552 130 G N 3.110 111.923 108.800 0.021 0.000 2.582 130 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.300 130 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.300 130 G C 0.661 175.577 174.900 0.025 0.000 1.300 130 G CA 0.656 45.771 45.100 0.026 0.000 0.959 130 G HN 1.180 nan 8.290 nan 0.000 0.548 131 S N 0.288 116.010 115.700 0.038 0.000 2.677 131 S HA 0.212 4.681 4.470 -0.002 0.000 0.246 131 S C 1.019 175.663 174.600 0.073 0.000 1.005 131 S CA 0.846 59.081 58.200 0.059 0.000 1.062 131 S CB -0.124 63.128 63.200 0.087 0.000 0.778 131 S HN 0.835 nan 8.310 nan 0.000 0.461 132 N N 0.395 119.127 118.700 0.054 0.000 2.400 132 N HA 0.078 4.816 4.740 -0.002 0.000 0.228 132 N C 0.217 175.777 175.510 0.084 0.000 1.023 132 N CA 0.041 53.127 53.050 0.060 0.000 1.150 132 N CB 0.347 38.848 38.487 0.024 0.000 1.452 132 N HN 0.273 nan 8.380 nan 0.000 0.605 133 Q N -0.554 119.291 119.800 0.076 0.000 2.712 133 Q HA 0.264 4.603 4.340 -0.002 0.000 0.267 133 Q C -1.005 175.103 176.000 0.179 0.000 1.062 133 Q CA -0.300 55.573 55.803 0.116 0.000 0.888 133 Q CB 1.349 30.143 28.738 0.094 0.000 1.374 133 Q HN 0.594 nan 8.270 nan 0.000 0.498 134 H N -0.220 118.897 119.070 0.079 0.000 5.944 134 H HA 0.028 4.583 4.556 -0.002 0.000 0.850 134 H C -2.020 173.374 175.328 0.110 0.000 1.940 134 H CA -0.548 55.561 56.048 0.102 0.000 1.426 134 H CB 0.666 30.491 29.762 0.104 0.000 4.405 134 H HN 0.313 nan 8.280 nan 0.000 0.695 135 P HA -0.212 nan 4.420 nan 0.000 0.215 135 P C 1.694 179.056 177.300 0.103 0.000 1.157 135 P CA 2.375 65.561 63.100 0.144 0.000 0.868 135 P CB -0.026 31.759 31.700 0.142 0.000 0.788 136 T N -2.185 112.456 114.554 0.145 0.000 2.778 136 T HA -0.248 4.101 4.350 -0.002 0.000 0.269 136 T C 2.111 176.781 174.700 -0.049 0.000 1.050 136 T CA 1.755 63.886 62.100 0.051 0.000 1.137 136 T CB -0.995 67.897 68.868 0.041 0.000 0.860 136 T HN 0.067 nan 8.240 nan 0.000 0.468 137 Q N 1.381 121.076 119.800 -0.174 0.000 2.079 137 Q HA -0.040 4.299 4.340 -0.002 0.000 0.200 137 Q C 2.304 178.272 176.000 -0.052 0.000 0.974 137 Q CA 2.268 57.922 55.803 -0.250 0.000 0.840 137 Q CB -1.068 27.259 28.738 -0.685 0.000 0.898 137 Q HN 0.595 nan 8.270 nan 0.000 0.430 138 T N 0.993 115.535 114.554 -0.020 0.000 2.777 138 T HA -0.033 4.316 4.350 -0.002 0.000 0.266 138 T C 1.738 176.485 174.700 0.079 0.000 1.040 138 T CA 1.199 63.323 62.100 0.041 0.000 1.141 138 T CB -0.246 68.653 68.868 0.052 0.000 0.868 138 T HN 0.210 nan 8.240 nan 0.000 0.444 139 L N 0.998 122.267 121.223 0.077 0.000 2.012 139 L HA -0.132 4.206 4.340 -0.002 0.000 0.210 139 L C 2.494 179.456 176.870 0.154 0.000 1.073 139 L CA 1.322 56.227 54.840 0.110 0.000 0.748 139 L CB -0.772 41.334 42.059 0.079 0.000 0.891 139 L HN 0.330 nan 8.230 nan 0.000 0.431 140 L N -2.637 118.654 121.223 0.114 0.000 2.141 140 L HA -0.096 4.242 4.340 -0.002 0.000 0.209 140 L C 1.852 178.873 176.870 0.252 0.000 1.094 140 L CA 1.643 56.589 54.840 0.177 0.000 0.763 140 L CB -0.863 41.247 42.059 0.085 0.000 0.908 140 L HN 0.081 nan 8.230 nan 0.000 0.437 141 D N 0.606 121.126 120.400 0.200 0.000 2.117 141 D HA -0.102 4.537 4.640 -0.002 0.000 0.198 141 D C 2.357 178.764 176.300 0.177 0.000 0.982 141 D CA 1.686 55.826 54.000 0.234 0.000 0.828 141 D CB -0.161 40.783 40.800 0.240 0.000 0.967 141 D HN 0.427 nan 8.370 nan 0.000 0.464 142 L N -0.226 121.080 121.223 0.138 0.000 2.093 142 L HA -0.103 4.235 4.340 -0.002 0.000 0.208 142 L C 2.351 179.270 176.870 0.083 0.000 1.085 142 L CA 0.577 55.458 54.840 0.069 0.000 0.755 142 L CB -0.329 41.778 42.059 0.080 0.000 0.904 142 L HN -0.037 nan 8.230 nan 0.000 0.435 143 F N 0.490 120.472 119.950 0.053 0.000 2.269 143 F HA -0.202 4.325 4.527 -0.001 0.000 0.301 143 F C 2.283 178.127 175.800 0.073 0.000 1.082 143 F CA 1.637 59.674 58.000 0.061 0.000 1.360 143 F CB -0.179 38.875 39.000 0.091 0.000 1.041 143 F HN -0.084 nan 8.300 nan 0.000 0.512 144 T N 0.860 115.509 114.554 0.158 0.000 2.978 144 T HA 0.012 4.360 4.350 -0.002 0.000 0.262 144 T C 2.048 176.729 174.700 -0.030 0.000 1.063 144 T CA 1.379 63.559 62.100 0.135 0.000 1.140 144 T CB -0.143 68.915 68.868 0.317 0.000 0.886 144 T HN 0.236 nan 8.240 nan 0.000 0.470 145 I N 1.049 121.594 120.570 -0.041 0.000 2.235 145 I HA -0.116 4.053 4.170 -0.002 0.000 0.241 145 I C 2.836 178.835 176.117 -0.197 0.000 1.085 145 I CA 1.054 62.288 61.300 -0.109 0.000 1.378 145 I CB -0.404 37.547 38.000 -0.081 0.000 1.076 145 I HN 0.191 nan 8.210 nan 0.000 0.415 146 Q N 1.487 121.154 119.800 -0.222 0.000 2.226 146 Q HA -0.275 4.064 4.340 -0.002 0.000 0.204 146 Q C 1.983 177.811 176.000 -0.286 0.000 0.975 146 Q CA 1.908 57.560 55.803 -0.251 0.000 0.866 146 Q CB -0.027 28.572 28.738 -0.232 0.000 0.915 146 Q HN 0.644 nan 8.270 nan 0.000 0.440 147 E N -0.133 119.843 120.200 -0.374 0.000 2.112 147 E HA -0.109 4.240 4.350 -0.002 0.000 0.190 147 E C 1.536 177.970 176.600 -0.277 0.000 0.979 147 E CA 1.546 57.722 56.400 -0.372 0.000 0.814 147 E CB 0.012 29.412 29.700 -0.501 0.000 0.762 147 E HN 0.414 nan 8.360 nan 0.000 0.460 148 T N -2.125 112.245 114.554 -0.307 0.000 3.081 148 T HA 0.117 4.466 4.350 -0.002 0.000 0.250 148 T C 1.502 176.028 174.700 -0.290 0.000 1.100 148 T CA -0.044 61.835 62.100 -0.368 0.000 1.038 148 T CB 0.523 69.035 68.868 -0.594 0.000 0.962 148 T HN 0.007 nan 8.240 nan 0.000 0.516 149 Q N 0.186 119.846 119.800 -0.234 0.000 2.280 149 Q HA 0.337 4.676 4.340 -0.002 0.000 0.228 149 Q C 1.863 177.766 176.000 -0.162 0.000 0.857 149 Q CA 0.745 56.435 55.803 -0.188 0.000 0.939 149 Q CB 0.686 29.316 28.738 -0.180 0.000 1.114 149 Q HN 0.671 nan 8.270 nan 0.000 0.514 150 G N 2.528 111.226 108.800 -0.170 0.000 2.212 150 G HA2 -0.349 3.609 3.960 -0.002 0.000 0.266 150 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.266 150 G C 0.392 175.214 174.900 -0.130 0.000 0.978 150 G CA 1.032 46.049 45.100 -0.139 0.000 0.632 150 G HN 0.441 nan 8.290 nan 0.000 0.537 151 R N -1.984 118.424 120.500 -0.153 0.000 2.909 151 R HA 0.837 5.175 4.340 -0.002 0.000 0.262 151 R C -0.195 175.963 176.300 -0.236 0.000 1.095 151 R CA -0.932 55.076 56.100 -0.154 0.000 0.965 151 R CB 0.354 30.584 30.300 -0.116 0.000 1.300 151 R HN 0.284 nan 8.270 nan 0.000 0.442 152 L N -0.161 120.884 121.223 -0.297 0.000 3.510 152 L HA 0.412 4.750 4.340 -0.002 0.000 0.324 152 L C -1.091 175.549 176.870 -0.383 0.000 1.307 152 L CA -0.264 54.250 54.840 -0.543 0.000 1.011 152 L CB 0.766 42.090 42.059 -1.226 0.000 1.422 152 L HN 0.581 nan 8.230 nan 0.000 0.617 153 D N 0.070 120.374 120.400 -0.159 0.000 2.423 153 D HA 0.257 4.895 4.640 -0.002 0.000 0.235 153 D C -0.290 175.940 176.300 -0.117 0.000 1.011 153 D CA -0.661 53.314 54.000 -0.042 0.000 0.963 153 D CB 1.167 41.987 40.800 0.033 0.000 1.349 153 D HN -0.030 nan 8.370 nan 0.000 0.508 154 N N 0.865 119.498 118.700 -0.112 0.000 2.684 154 N HA -0.202 4.536 4.740 -0.002 0.000 0.284 154 N C -0.818 174.513 175.510 -0.299 0.000 1.067 154 N CA 0.718 53.653 53.050 -0.192 0.000 0.791 154 N CB -0.807 37.593 38.487 -0.146 0.000 0.934 154 N HN 0.369 nan 8.380 nan 0.000 0.566 155 L N 0.917 121.923 121.223 -0.361 0.000 2.381 155 L HA 0.348 4.687 4.340 -0.002 0.000 0.268 155 L C 0.181 176.746 176.870 -0.508 0.000 0.997 155 L CA -0.809 53.795 54.840 -0.394 0.000 0.818 155 L CB 1.679 43.550 42.059 -0.312 0.000 1.310 155 L HN 0.240 nan 8.230 nan 0.000 0.416 156 H N 1.755 120.693 119.070 -0.220 0.000 2.820 156 H HA 0.367 4.921 4.556 -0.003 0.000 0.278 156 H C -0.764 174.417 175.328 -0.246 0.000 1.142 156 H CA -0.376 55.526 56.048 -0.243 0.000 1.346 156 H CB 0.963 30.709 29.762 -0.027 0.000 1.438 156 H HN 0.130 nan 8.280 nan 0.000 0.473 157 V N 3.099 122.788 119.914 -0.375 0.000 2.357 157 V HA 0.510 4.629 4.120 -0.002 0.000 0.284 157 V C 0.033 176.032 176.094 -0.159 0.000 1.018 157 V CA -0.750 61.374 62.300 -0.294 0.000 0.841 157 V CB 1.249 32.763 31.823 -0.515 0.000 0.991 157 V HN 0.834 nan 8.190 nan 0.000 0.437 158 A N 6.984 129.857 122.820 0.089 0.000 2.292 158 A HA 0.900 5.218 4.320 -0.002 0.000 0.319 158 A C -0.411 177.327 177.584 0.256 0.000 1.206 158 A CA -0.532 51.631 52.037 0.210 0.000 0.835 158 A CB 0.787 19.920 19.000 0.222 0.000 1.164 158 A HN 0.802 nan 8.150 nan 0.000 0.505 159 M N 3.197 123.007 119.600 0.349 0.000 2.181 159 M HA 0.429 4.907 4.480 -0.002 0.000 0.323 159 M C -1.109 175.405 176.300 0.357 0.000 1.004 159 M CA -0.555 54.986 55.300 0.402 0.000 0.941 159 M CB 1.903 34.803 32.600 0.500 0.000 1.579 159 M HN 0.404 nan 8.290 nan 0.000 0.427 160 V N 1.809 121.885 119.914 0.270 0.000 2.715 160 V HA 1.004 5.122 4.120 -0.002 0.000 0.310 160 V C 0.525 176.708 176.094 0.148 0.000 1.054 160 V CA -0.121 62.311 62.300 0.219 0.000 0.928 160 V CB 1.179 33.120 31.823 0.196 0.000 1.007 160 V HN 1.134 nan 8.190 nan 0.000 0.437 161 G N 3.050 111.932 108.800 0.137 0.000 2.460 161 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.207 161 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.207 161 G C -0.365 174.494 174.900 -0.070 0.000 1.170 161 G CA 0.076 45.154 45.100 -0.036 0.000 1.151 161 G HN 0.756 nan 8.290 nan 0.000 0.575 162 D N 1.971 122.304 120.400 -0.112 0.000 2.934 162 D HA 0.326 4.964 4.640 -0.002 0.000 0.237 162 D C 2.183 178.486 176.300 0.004 0.000 1.158 162 D CA -0.077 53.903 54.000 -0.034 0.000 0.971 162 D CB -0.696 40.103 40.800 -0.002 0.000 1.123 162 D HN 0.405 nan 8.370 nan 0.000 0.467 163 L N 0.450 121.668 121.223 -0.008 0.000 2.187 163 L HA -0.158 4.181 4.340 -0.002 0.000 0.213 163 L C 2.393 179.258 176.870 -0.008 0.000 1.100 163 L CA 0.873 55.695 54.840 -0.030 0.000 0.765 163 L CB -0.274 41.716 42.059 -0.116 0.000 0.904 163 L HN 0.228 nan 8.230 nan 0.000 0.437 164 K N -0.218 120.131 120.400 -0.086 0.000 2.097 164 K HA -0.187 4.132 4.320 -0.002 0.000 0.205 164 K C 1.794 178.279 176.600 -0.191 0.000 1.050 164 K CA 1.619 57.766 56.287 -0.233 0.000 0.938 164 K CB 0.027 32.251 32.500 -0.461 0.000 0.718 164 K HN 0.202 nan 8.250 nan 0.000 0.442 165 Y N -0.488 119.865 120.300 0.089 0.000 2.535 165 Y HA 0.270 4.819 4.550 -0.002 0.000 0.266 165 Y C 1.091 176.887 175.900 -0.173 0.000 1.088 165 Y CA -0.034 58.081 58.100 0.025 0.000 1.285 165 Y CB -0.094 38.375 38.460 0.014 0.000 1.166 165 Y HN -0.015 nan 8.280 nan 0.000 0.525 166 G N 2.321 111.080 108.800 -0.070 0.000 2.192 166 G HA2 -0.008 3.950 3.960 -0.002 0.000 0.258 166 G HA3 -0.008 3.950 3.960 -0.002 0.000 0.258 166 G C 1.119 175.736 174.900 -0.470 0.000 1.185 166 G CA -0.138 44.862 45.100 -0.166 0.000 0.976 166 G HN 0.506 nan 8.290 nan 0.000 0.446 167 R N 1.274 121.628 120.500 -0.242 0.000 2.115 167 R HA -0.106 4.233 4.340 -0.002 0.000 0.226 167 R C 2.251 178.507 176.300 -0.074 0.000 1.100 167 R CA 1.728 57.708 56.100 -0.201 0.000 0.980 167 R CB -0.932 29.373 30.300 0.008 0.000 0.875 167 R HN 0.543 nan 8.270 nan 0.000 0.445 168 T N -0.618 113.941 114.554 0.008 0.000 2.788 168 T HA -0.067 4.282 4.350 -0.002 0.000 0.268 168 T C 2.095 176.782 174.700 -0.023 0.000 1.044 168 T CA 1.318 63.447 62.100 0.049 0.000 1.139 168 T CB -0.557 68.395 68.868 0.139 0.000 0.867 168 T HN 0.059 nan 8.240 nan 0.000 0.454 169 V N 2.046 121.931 119.914 -0.047 0.000 2.261 169 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 169 V C 2.612 178.716 176.094 0.017 0.000 1.047 169 V CA 2.223 64.493 62.300 -0.049 0.000 1.015 169 V CB -0.981 30.847 31.823 0.008 0.000 0.642 169 V HN 0.713 nan 8.190 nan 0.000 0.446 170 H N -0.865 118.149 119.070 -0.094 0.000 2.352 170 H HA -0.171 4.384 4.556 -0.002 0.000 0.299 170 H C 2.627 177.913 175.328 -0.070 0.000 1.097 170 H CA 1.380 57.353 56.048 -0.126 0.000 1.311 170 H CB -0.038 29.704 29.762 -0.033 0.000 1.377 170 H HN 0.424 nan 8.280 nan 0.000 0.504 171 S N 0.525 116.287 115.700 0.105 0.000 2.368 171 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 171 S C 2.120 176.739 174.600 0.032 0.000 1.029 171 S CA 0.691 58.935 58.200 0.073 0.000 0.988 171 S CB -0.241 63.007 63.200 0.080 0.000 0.838 171 S HN 0.204 nan 8.310 nan 0.000 0.462 172 L N 1.759 122.968 121.223 -0.024 0.000 2.046 172 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 172 L C 2.454 179.334 176.870 0.017 0.000 1.077 172 L CA 2.294 57.108 54.840 -0.043 0.000 0.747 172 L CB -1.421 40.504 42.059 -0.223 0.000 0.896 172 L HN 0.302 nan 8.230 nan 0.000 0.432 173 T N -0.834 113.700 114.554 -0.032 0.000 2.665 173 T HA -0.275 4.074 4.350 -0.002 0.000 0.268 173 T C 1.821 176.463 174.700 -0.096 0.000 1.035 173 T CA 1.891 63.907 62.100 -0.141 0.000 1.151 173 T CB -0.261 68.454 68.868 -0.254 0.000 0.862 173 T HN 0.468 nan 8.240 nan 0.000 0.438 174 Q N 0.203 119.981 119.800 -0.038 0.000 2.170 174 Q HA -0.002 4.337 4.340 -0.002 0.000 0.203 174 Q C 2.692 178.735 176.000 0.071 0.000 0.976 174 Q CA 1.255 57.063 55.803 0.009 0.000 0.858 174 Q CB -0.254 28.508 28.738 0.039 0.000 0.907 174 Q HN 0.582 nan 8.270 nan 0.000 0.433 175 A N 0.731 123.615 122.820 0.106 0.000 1.872 175 A HA -0.097 4.222 4.320 -0.002 0.000 0.214 175 A C 1.984 179.749 177.584 0.302 0.000 1.187 175 A CA 0.806 52.951 52.037 0.179 0.000 0.614 175 A CB -0.546 18.557 19.000 0.171 0.000 0.826 175 A HN 0.276 nan 8.150 nan 0.000 0.442 176 L N -0.565 120.824 121.223 0.277 0.000 2.275 176 L HA -0.111 4.228 4.340 -0.002 0.000 0.215 176 L C 2.527 179.627 176.870 0.384 0.000 1.119 176 L CA 0.681 55.744 54.840 0.372 0.000 0.790 176 L CB -0.344 41.969 42.059 0.424 0.000 0.919 176 L HN 0.430 nan 8.230 nan 0.000 0.443 177 A N -0.558 122.404 122.820 0.237 0.000 2.261 177 A HA -0.041 4.278 4.320 -0.002 0.000 0.208 177 A C 1.927 179.582 177.584 0.118 0.000 1.223 177 A CA 0.599 52.729 52.037 0.156 0.000 0.833 177 A CB -0.274 18.754 19.000 0.047 0.000 0.830 177 A HN 0.323 nan 8.150 nan 0.000 0.483 178 K N -1.512 118.975 120.400 0.146 0.000 2.370 178 K HA 0.254 4.573 4.320 -0.002 0.000 0.194 178 K C -0.583 175.896 176.600 -0.201 0.000 1.070 178 K CA 0.080 56.334 56.287 -0.055 0.000 0.998 178 K CB 0.365 32.782 32.500 -0.138 0.000 0.911 178 K HN 0.482 nan 8.250 nan 0.000 0.533 179 F N 1.336 121.312 119.950 0.045 0.000 2.461 179 F HA 0.224 4.750 4.527 -0.002 0.000 0.332 179 F C 0.767 176.583 175.800 0.027 0.000 1.073 179 F CA -0.884 57.133 58.000 0.028 0.000 1.017 179 F CB 0.777 39.788 39.000 0.017 0.000 1.301 179 F HN -0.192 nan 8.300 nan 0.000 0.492 180 D N -0.539 119.985 120.400 0.206 0.000 2.326 180 D HA 0.355 4.994 4.640 -0.002 0.000 0.251 180 D C 0.773 177.111 176.300 0.064 0.000 1.023 180 D CA 0.400 54.463 54.000 0.105 0.000 0.966 180 D CB 1.650 42.486 40.800 0.060 0.000 1.156 180 D HN 0.774 nan 8.370 nan 0.000 0.494 181 G N 1.193 110.012 108.800 0.031 0.000 2.196 181 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.268 181 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.268 181 G C 0.367 175.223 174.900 -0.072 0.000 0.975 181 G CA -0.079 45.008 45.100 -0.022 0.000 0.648 181 G HN 0.481 nan 8.290 nan 0.000 0.538 182 N N 0.167 118.848 118.700 -0.033 0.000 2.492 182 N HA 0.432 5.170 4.740 -0.002 0.000 0.260 182 N C 0.361 175.777 175.510 -0.156 0.000 1.215 182 N CA 0.191 53.152 53.050 -0.148 0.000 0.923 182 N CB 1.078 39.525 38.487 -0.067 0.000 1.092 182 N HN 0.536 nan 8.380 nan 0.000 0.448 183 R N 1.775 122.035 120.500 -0.399 0.000 2.480 183 R HA 0.442 4.781 4.340 -0.002 0.000 0.306 183 R C -1.651 174.204 176.300 -0.741 0.000 0.958 183 R CA -0.376 55.501 56.100 -0.372 0.000 0.861 183 R CB 0.261 30.392 30.300 -0.281 0.000 1.171 183 R HN 0.307 nan 8.270 nan 0.000 0.445 184 F N 3.908 123.586 119.950 -0.454 0.000 2.480 184 F HA 0.492 5.018 4.527 -0.001 0.000 0.329 184 F C -0.564 174.781 175.800 -0.759 0.000 1.091 184 F CA -0.383 57.236 58.000 -0.635 0.000 0.972 184 F CB 1.564 40.145 39.000 -0.698 0.000 1.150 184 F HN 0.403 nan 8.300 nan 0.000 0.467 185 Y N 2.072 122.221 120.300 -0.252 0.000 2.376 185 Y HA 0.573 5.122 4.550 -0.003 0.000 0.340 185 Y C -1.142 174.710 175.900 -0.079 0.000 0.965 185 Y CA -1.086 56.982 58.100 -0.054 0.000 1.078 185 Y CB 1.619 40.046 38.460 -0.054 0.000 1.193 185 Y HN 0.313 nan 8.280 nan 0.000 0.452 186 F N 4.139 124.399 119.950 0.516 0.000 2.460 186 F HA 0.544 5.070 4.527 -0.001 0.000 0.341 186 F C -0.541 175.428 175.800 0.281 0.000 1.130 186 F CA -1.385 56.800 58.000 0.308 0.000 0.962 186 F CB 1.202 40.305 39.000 0.172 0.000 1.171 186 F HN 0.254 nan 8.300 nan 0.000 0.436 187 I N 3.651 124.471 120.570 0.417 0.000 2.420 187 I HA 0.781 4.950 4.170 -0.002 0.000 0.282 187 I C -0.299 175.969 176.117 0.252 0.000 1.019 187 I CA -0.388 61.093 61.300 0.302 0.000 1.130 187 I CB 1.111 39.260 38.000 0.250 0.000 1.262 187 I HN 0.698 nan 8.210 nan 0.000 0.454 188 A N 7.592 130.541 122.820 0.215 0.000 2.601 188 A HA 0.816 5.135 4.320 -0.002 0.000 0.291 188 A C -2.956 174.726 177.584 0.164 0.000 1.075 188 A CA -1.107 51.051 52.037 0.201 0.000 0.671 188 A CB 1.522 20.599 19.000 0.128 0.000 1.277 188 A HN 0.395 nan 8.150 nan 0.000 0.417 189 P HA 0.157 nan 4.420 nan 0.000 0.276 189 P C -0.097 177.253 177.300 0.084 0.000 1.235 189 P CA 0.072 63.253 63.100 0.135 0.000 0.772 189 P CB 0.813 32.626 31.700 0.188 0.000 0.871 190 D N 3.101 123.538 120.400 0.060 0.000 2.322 190 D HA -0.224 4.414 4.640 -0.002 0.000 0.210 190 D C 1.299 177.613 176.300 0.022 0.000 0.983 190 D CA 1.393 55.413 54.000 0.033 0.000 0.902 190 D CB -0.533 40.286 40.800 0.031 0.000 0.905 190 D HN 0.412 nan 8.370 nan 0.000 0.483 191 A N 0.082 122.931 122.820 0.047 0.000 2.119 191 A HA 0.173 4.492 4.320 -0.002 0.000 0.216 191 A C 2.015 179.621 177.584 0.037 0.000 1.152 191 A CA 0.192 52.260 52.037 0.051 0.000 0.708 191 A CB -0.159 18.892 19.000 0.085 0.000 0.805 191 A HN 0.284 nan 8.150 nan 0.000 0.460 192 L N -0.415 120.825 121.223 0.029 0.000 3.288 192 L HA 0.375 4.714 4.340 -0.002 0.000 0.293 192 L C 0.705 177.539 176.870 -0.060 0.000 1.294 192 L CA -0.487 54.348 54.840 -0.008 0.000 1.006 192 L CB 0.387 42.481 42.059 0.058 0.000 1.407 192 L HN 0.275 nan 8.230 nan 0.000 0.592 193 A N 0.530 123.302 122.820 -0.079 0.000 2.406 193 A HA 0.305 4.624 4.320 -0.002 0.000 0.243 193 A C 0.195 177.637 177.584 -0.237 0.000 1.082 193 A CA -0.294 51.672 52.037 -0.119 0.000 0.786 193 A CB 0.223 19.166 19.000 -0.095 0.000 1.029 193 A HN 0.294 nan 8.150 nan 0.000 0.495 194 M N 3.533 122.926 119.600 -0.345 0.000 2.268 194 M HA 0.213 4.691 4.480 -0.002 0.000 0.349 194 M C -1.817 174.158 176.300 -0.541 0.000 1.485 194 M CA -1.968 52.999 55.300 -0.554 0.000 1.094 194 M CB -0.102 31.916 32.600 -0.970 0.000 1.843 194 M HN 0.494 nan 8.290 nan 0.000 0.460 195 P HA -0.135 nan 4.420 nan 0.000 0.266 195 P C -0.483 176.528 177.300 -0.482 0.000 1.180 195 P CA 0.255 63.071 63.100 -0.473 0.000 0.765 195 P CB 0.494 31.867 31.700 -0.544 0.000 0.806 196 Q N 2.899 122.535 119.800 -0.274 0.000 2.119 196 Q HA -0.202 4.137 4.340 -0.002 0.000 0.201 196 Q C 2.257 178.146 176.000 -0.186 0.000 0.972 196 Q CA 1.708 57.382 55.803 -0.214 0.000 0.847 196 Q CB -1.133 27.549 28.738 -0.093 0.000 0.903 196 Q HN 0.645 nan 8.270 nan 0.000 0.433 197 Y N -1.209 118.965 120.300 -0.209 0.000 2.241 197 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 197 Y C 1.518 177.294 175.900 -0.207 0.000 1.166 197 Y CA 1.419 59.412 58.100 -0.178 0.000 1.203 197 Y CB -0.280 38.080 38.460 -0.166 0.000 0.977 197 Y HN 0.130 nan 8.280 nan 0.000 0.529 198 I N 0.248 120.352 120.570 -0.776 0.000 2.400 198 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 198 I C 2.269 178.101 176.117 -0.475 0.000 1.109 198 I CA 0.712 61.588 61.300 -0.707 0.000 1.425 198 I CB -0.244 37.177 38.000 -0.965 0.000 1.094 198 I HN 0.244 nan 8.210 nan 0.000 0.425 199 L N 0.456 121.345 121.223 -0.556 0.000 2.191 199 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 199 L C 1.820 178.590 176.870 -0.167 0.000 1.103 199 L CA 1.080 55.560 54.840 -0.601 0.000 0.769 199 L CB -0.605 40.957 42.059 -0.829 0.000 0.908 199 L HN 0.240 nan 8.230 nan 0.000 0.438 200 D N -0.567 119.762 120.400 -0.118 0.000 2.183 200 D HA -0.169 4.470 4.640 -0.002 0.000 0.203 200 D C 2.116 178.428 176.300 0.019 0.000 0.969 200 D CA 0.862 54.863 54.000 0.002 0.000 0.842 200 D CB -0.008 40.796 40.800 0.006 0.000 0.957 200 D HN 0.155 nan 8.370 nan 0.000 0.484 201 M N 0.012 119.597 119.600 -0.025 0.000 2.236 201 M HA -0.026 4.452 4.480 -0.002 0.000 0.266 201 M C 1.628 177.937 176.300 0.014 0.000 1.070 201 M CA 0.973 56.271 55.300 -0.003 0.000 1.137 201 M CB -0.189 32.400 32.600 -0.018 0.000 1.378 201 M HN 0.021 nan 8.290 nan 0.000 0.426 202 L N -0.076 121.149 121.223 0.002 0.000 2.156 202 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 202 L C 2.024 179.014 176.870 0.200 0.000 1.095 202 L CA 0.785 55.683 54.840 0.096 0.000 0.770 202 L CB -0.731 41.401 42.059 0.120 0.000 0.914 202 L HN 0.239 nan 8.230 nan 0.000 0.439 203 D N 0.259 120.794 120.400 0.225 0.000 2.097 203 D HA -0.186 4.453 4.640 -0.002 0.000 0.195 203 D C 2.016 178.387 176.300 0.118 0.000 0.989 203 D CA 1.261 55.391 54.000 0.215 0.000 0.827 203 D CB 0.076 41.005 40.800 0.215 0.000 0.966 203 D HN 0.387 nan 8.370 nan 0.000 0.456 204 E N 0.776 121.028 120.200 0.087 0.000 2.017 204 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 204 E C 1.752 178.384 176.600 0.054 0.000 0.997 204 E CA 0.850 57.285 56.400 0.058 0.000 0.804 204 E CB -0.019 29.706 29.700 0.043 0.000 0.757 204 E HN 0.160 nan 8.360 nan 0.000 0.448 205 K N -0.120 120.315 120.400 0.057 0.000 2.633 205 K HA -0.037 4.282 4.320 -0.002 0.000 0.193 205 K C 0.828 177.465 176.600 0.062 0.000 1.033 205 K CA 0.466 56.785 56.287 0.053 0.000 0.980 205 K CB -0.085 32.448 32.500 0.054 0.000 0.800 205 K HN 0.360 nan 8.250 nan 0.000 0.493 206 G N 1.543 110.384 108.800 0.068 0.000 2.168 206 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.257 206 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.257 206 G C 0.164 175.109 174.900 0.075 0.000 0.997 206 G CA -0.151 44.985 45.100 0.061 0.000 0.708 206 G HN 0.188 nan 8.290 nan 0.000 0.520 207 I N 1.094 121.737 120.570 0.122 0.000 2.519 207 I HA 0.520 4.689 4.170 -0.002 0.000 0.287 207 I C 1.082 177.301 176.117 0.170 0.000 1.047 207 I CA -0.540 60.856 61.300 0.160 0.000 1.381 207 I CB 0.947 39.084 38.000 0.228 0.000 1.417 207 I HN 0.345 nan 8.210 nan 0.000 0.540 208 A N 8.639 131.524 122.820 0.109 0.000 2.362 208 A HA 0.522 4.841 4.320 -0.002 0.000 0.276 208 A C -0.481 177.179 177.584 0.127 0.000 1.153 208 A CA -0.467 51.583 52.037 0.022 0.000 0.813 208 A CB 0.258 19.245 19.000 -0.023 0.000 1.081 208 A HN 0.794 nan 8.150 nan 0.000 0.507 209 W N 1.510 122.835 121.300 0.041 0.000 3.107 209 W HA 0.709 5.368 4.660 -0.001 0.000 0.331 209 W C -0.884 175.676 176.519 0.069 0.000 1.204 209 W CA -0.520 56.831 57.345 0.010 0.000 1.184 209 W CB 1.126 30.646 29.460 0.100 0.000 1.421 209 W HN 0.927 nan 8.180 nan 0.000 0.544 210 S N 1.445 117.422 115.700 0.462 0.000 2.588 210 S HA 0.777 5.246 4.470 -0.002 0.000 0.275 210 S C -1.258 173.569 174.600 0.378 0.000 1.130 210 S CA -1.013 57.381 58.200 0.323 0.000 0.855 210 S CB 2.216 65.579 63.200 0.272 0.000 1.116 210 S HN 0.502 nan 8.310 nan 0.000 0.472 211 L N 2.639 123.928 121.223 0.111 0.000 2.322 211 L HA 0.640 4.979 4.340 -0.002 0.000 0.279 211 L C -0.196 176.392 176.870 -0.470 0.000 1.036 211 L CA -0.592 54.288 54.840 0.066 0.000 0.807 211 L CB 0.948 43.130 42.059 0.205 0.000 1.226 211 L HN 0.692 nan 8.230 nan 0.000 0.433 212 H N 0.478 119.671 119.070 0.205 0.000 2.806 212 H HA 0.214 4.768 4.556 -0.002 0.000 0.367 212 H C -0.110 175.283 175.328 0.108 0.000 1.136 212 H CA -0.477 55.641 56.048 0.118 0.000 1.178 212 H CB 2.226 32.031 29.762 0.072 0.000 1.718 212 H HN 0.647 nan 8.280 nan 0.000 0.540 213 S N 0.630 116.432 115.700 0.170 0.000 2.517 213 S HA 0.093 4.562 4.470 -0.002 0.000 0.214 213 S C 0.816 175.470 174.600 0.090 0.000 0.991 213 S CA -0.185 58.082 58.200 0.112 0.000 0.906 213 S CB 0.545 63.784 63.200 0.065 0.000 0.789 213 S HN 0.361 nan 8.310 nan 0.000 0.513 214 S N -0.376 115.383 115.700 0.100 0.000 2.568 214 S HA 0.643 5.112 4.470 -0.002 0.000 0.293 214 S C 0.708 175.329 174.600 0.035 0.000 1.089 214 S CA -0.863 57.367 58.200 0.050 0.000 0.945 214 S CB 0.967 64.181 63.200 0.023 0.000 1.077 214 S HN 0.267 nan 8.310 nan 0.000 0.485 215 I N 2.496 123.077 120.570 0.018 0.000 2.202 215 I HA -0.068 4.101 4.170 -0.002 0.000 0.242 215 I C 2.123 178.202 176.117 -0.063 0.000 1.091 215 I CA 1.083 62.379 61.300 -0.007 0.000 1.368 215 I CB -0.299 37.709 38.000 0.013 0.000 1.058 215 I HN 0.721 nan 8.210 nan 0.000 0.410 216 E N 0.817 120.992 120.200 -0.042 0.000 2.396 216 E HA -0.237 4.111 4.350 -0.002 0.000 0.200 216 E C 1.807 178.352 176.600 -0.092 0.000 1.023 216 E CA 0.722 57.090 56.400 -0.055 0.000 0.857 216 E CB -0.116 29.587 29.700 0.005 0.000 0.775 216 E HN 0.519 nan 8.360 nan 0.000 0.525 217 E N -0.230 119.905 120.200 -0.107 0.000 2.204 217 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 217 E C 1.771 178.187 176.600 -0.306 0.000 0.989 217 E CA 1.357 57.670 56.400 -0.145 0.000 0.824 217 E CB 0.401 30.060 29.700 -0.068 0.000 0.756 217 E HN 0.247 nan 8.360 nan 0.000 0.477 218 V N -3.294 116.381 119.914 -0.397 0.000 3.411 218 V HA 0.140 4.259 4.120 -0.002 0.000 0.287 218 V C 1.566 177.443 176.094 -0.360 0.000 1.543 218 V CA -0.014 61.950 62.300 -0.558 0.000 1.028 218 V CB 0.405 31.591 31.823 -1.061 0.000 0.840 218 V HN 0.054 nan 8.190 nan 0.000 0.435 219 M N 3.032 122.485 119.600 -0.244 0.000 2.128 219 M HA -0.165 4.314 4.480 -0.002 0.000 0.253 219 M C 2.108 178.292 176.300 -0.194 0.000 1.079 219 M CA 2.794 57.982 55.300 -0.187 0.000 1.082 219 M CB -0.886 31.603 32.600 -0.185 0.000 1.335 219 M HN 0.572 nan 8.290 nan 0.000 0.401 220 A N 0.343 123.037 122.820 -0.211 0.000 1.869 220 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 220 A C 1.907 179.388 177.584 -0.170 0.000 1.203 220 A CA 2.352 54.279 52.037 -0.183 0.000 0.638 220 A CB -1.198 17.698 19.000 -0.173 0.000 0.831 220 A HN 0.803 nan 8.150 nan 0.000 0.450 221 E N 0.281 120.347 120.200 -0.224 0.000 2.479 221 E HA 0.207 4.556 4.350 -0.002 0.000 0.193 221 E C 0.298 176.836 176.600 -0.103 0.000 1.049 221 E CA 0.304 56.567 56.400 -0.228 0.000 0.870 221 E CB -0.555 28.926 29.700 -0.364 0.000 0.944 221 E HN 0.512 nan 8.360 nan 0.000 0.492 222 V N -1.065 118.826 119.914 -0.039 0.000 2.567 222 V HA 0.196 4.314 4.120 -0.002 0.000 0.289 222 V C 0.272 176.402 176.094 0.059 0.000 1.049 222 V CA -0.594 61.748 62.300 0.070 0.000 0.969 222 V CB 1.892 33.757 31.823 0.069 0.000 0.995 222 V HN -0.156 nan 8.190 nan 0.000 0.471 223 D N 2.703 123.149 120.400 0.075 0.000 2.320 223 D HA 0.294 4.933 4.640 -0.002 0.000 0.228 223 D C 0.427 176.738 176.300 0.018 0.000 0.978 223 D CA 1.357 55.372 54.000 0.026 0.000 0.905 223 D CB 0.519 41.308 40.800 -0.019 0.000 1.051 223 D HN 0.559 nan 8.370 nan 0.000 0.471 224 I N 1.567 122.152 120.570 0.025 0.000 2.436 224 I HA 0.157 4.326 4.170 -0.002 0.000 0.289 224 I C -1.165 175.018 176.117 0.110 0.000 1.010 224 I CA -0.962 60.374 61.300 0.060 0.000 1.098 224 I CB 2.701 40.729 38.000 0.047 0.000 1.266 224 I HN -0.141 nan 8.210 nan 0.000 0.434 225 L N 8.542 129.847 121.223 0.136 0.000 2.277 225 L HA 0.391 4.729 4.340 -0.002 0.000 0.284 225 L C -1.564 175.430 176.870 0.207 0.000 1.028 225 L CA -0.262 54.673 54.840 0.157 0.000 0.835 225 L CB 0.549 42.675 42.059 0.111 0.000 1.215 225 L HN 0.424 nan 8.230 nan 0.000 0.425 226 Y N 6.297 126.660 120.300 0.105 0.000 2.434 226 Y HA 0.568 5.116 4.550 -0.002 0.000 0.341 226 Y C -0.324 175.609 175.900 0.055 0.000 0.965 226 Y CA -0.737 57.418 58.100 0.091 0.000 1.205 226 Y CB 0.788 39.309 38.460 0.100 0.000 1.121 226 Y HN 0.558 nan 8.280 nan 0.000 0.507 227 M N 4.714 124.244 119.600 -0.118 0.000 2.342 227 M HA 0.369 4.847 4.480 -0.002 0.000 0.332 227 M C 0.226 176.262 176.300 -0.441 0.000 1.166 227 M CA -0.367 54.856 55.300 -0.129 0.000 1.086 227 M CB 1.392 33.980 32.600 -0.020 0.000 1.541 227 M HN 0.666 nan 8.290 nan 0.000 0.462 228 T N -0.753 113.641 114.554 -0.266 0.000 2.927 228 T HA 0.638 4.987 4.350 -0.002 0.000 0.286 228 T C -0.444 174.124 174.700 -0.222 0.000 1.040 228 T CA -1.096 60.827 62.100 -0.296 0.000 1.010 228 T CB 2.381 71.200 68.868 -0.081 0.000 1.177 228 T HN 0.731 nan 8.240 nan 0.000 0.546 229 R N 0.807 121.238 120.500 -0.114 0.000 2.255 229 R HA 0.541 4.880 4.340 -0.002 0.000 0.326 229 R C -1.171 175.096 176.300 -0.054 0.000 0.986 229 R CA -0.641 55.460 56.100 0.002 0.000 0.847 229 R CB 0.960 31.318 30.300 0.097 0.000 1.111 229 R HN 0.562 nan 8.270 nan 0.000 0.452 230 V N 5.611 125.448 119.914 -0.128 0.000 2.313 230 V HA 0.021 4.140 4.120 -0.002 0.000 0.252 230 V C 0.401 176.513 176.094 0.030 0.000 1.112 230 V CA -0.170 62.042 62.300 -0.146 0.000 0.984 230 V CB 0.494 32.036 31.823 -0.467 0.000 1.157 230 V HN 0.786 nan 8.190 nan 0.000 0.493 231 Q N 3.337 123.151 119.800 0.023 0.000 2.362 231 Q HA -0.102 4.237 4.340 -0.002 0.000 0.305 231 Q C 1.476 177.493 176.000 0.028 0.000 1.120 231 Q CA 0.528 56.342 55.803 0.018 0.000 1.011 231 Q CB 0.202 28.934 28.738 -0.011 0.000 1.048 231 Q HN 0.631 nan 8.270 nan 0.000 0.386 232 K N 2.793 123.188 120.400 -0.009 0.000 2.374 232 K HA -0.245 4.074 4.320 -0.002 0.000 0.202 232 K C 0.701 177.234 176.600 -0.112 0.000 1.044 232 K CA 1.753 57.947 56.287 -0.154 0.000 0.933 232 K CB 0.319 32.651 32.500 -0.281 0.000 0.745 232 K HN 0.610 nan 8.250 nan 0.000 0.474 233 E N -0.190 119.975 120.200 -0.059 0.000 2.318 233 E HA -0.050 4.299 4.350 -0.002 0.000 0.193 233 E C 1.553 178.138 176.600 -0.025 0.000 0.998 233 E CA 0.317 56.687 56.400 -0.049 0.000 0.859 233 E CB 0.036 29.704 29.700 -0.054 0.000 0.812 233 E HN 0.244 nan 8.360 nan 0.000 0.492 234 R N 0.498 120.992 120.500 -0.010 0.000 2.303 234 R HA 0.040 4.379 4.340 -0.002 0.000 0.225 234 R C 0.920 177.268 176.300 0.079 0.000 1.114 234 R CA 0.537 56.640 56.100 0.004 0.000 1.007 234 R CB -0.307 30.019 30.300 0.042 0.000 0.861 234 R HN 0.196 nan 8.270 nan 0.000 0.471 235 L N -0.532 120.752 121.223 0.102 0.000 2.359 235 L HA 0.274 4.612 4.340 -0.002 0.000 0.256 235 L C -0.566 176.364 176.870 0.100 0.000 1.026 235 L CA -1.356 53.569 54.840 0.141 0.000 0.828 235 L CB 2.041 44.257 42.059 0.262 0.000 1.406 235 L HN -0.123 nan 8.230 nan 0.000 0.413 236 D N 0.591 121.054 120.400 0.105 0.000 2.308 236 D HA 0.229 4.868 4.640 -0.002 0.000 0.251 236 D C -2.000 174.361 176.300 0.103 0.000 1.127 236 D CA -1.301 52.744 54.000 0.075 0.000 0.876 236 D CB 1.705 42.545 40.800 0.068 0.000 1.176 236 D HN 0.108 nan 8.370 nan 0.000 0.446 237 P HA -0.261 nan 4.420 nan 0.000 0.216 237 P C 1.218 178.602 177.300 0.139 0.000 1.167 237 P CA 1.539 64.681 63.100 0.069 0.000 0.933 237 P CB 0.081 31.794 31.700 0.021 0.000 0.793 238 S N -1.228 114.531 115.700 0.098 0.000 2.400 238 S HA -0.220 4.248 4.470 -0.002 0.000 0.232 238 S C 1.918 176.586 174.600 0.113 0.000 1.025 238 S CA 1.281 59.538 58.200 0.095 0.000 0.993 238 S CB -0.755 62.483 63.200 0.063 0.000 0.808 238 S HN 0.370 nan 8.310 nan 0.000 0.478 239 E N -0.124 120.152 120.200 0.127 0.000 2.047 239 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 239 E C 1.887 178.593 176.600 0.177 0.000 0.987 239 E CA 1.091 57.569 56.400 0.130 0.000 0.799 239 E CB -0.290 29.488 29.700 0.130 0.000 0.752 239 E HN 0.646 nan 8.360 nan 0.000 0.449 240 Y N 0.936 121.294 120.300 0.097 0.000 2.097 240 Y HA -0.287 4.262 4.550 -0.002 0.000 0.282 240 Y C 2.179 178.148 175.900 0.115 0.000 1.152 240 Y CA 2.178 60.365 58.100 0.145 0.000 1.136 240 Y CB -0.583 37.956 38.460 0.131 0.000 0.975 240 Y HN 0.174 nan 8.280 nan 0.000 0.498 241 A N 0.531 123.529 122.820 0.296 0.000 1.873 241 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 241 A C 2.110 179.697 177.584 0.006 0.000 1.193 241 A CA 2.094 54.221 52.037 0.149 0.000 0.629 241 A CB -0.988 18.093 19.000 0.135 0.000 0.826 241 A HN 0.607 nan 8.150 nan 0.000 0.447 242 N N -0.262 118.447 118.700 0.014 0.000 2.453 242 N HA -0.105 4.633 4.740 -0.002 0.000 0.183 242 N C 1.528 176.980 175.510 -0.096 0.000 1.041 242 N CA 1.676 54.708 53.050 -0.029 0.000 0.900 242 N CB 0.055 38.545 38.487 0.004 0.000 0.961 242 N HN 0.560 nan 8.380 nan 0.000 0.443 243 V N -2.725 117.100 119.914 -0.149 0.000 3.635 243 V HA 0.194 4.312 4.120 -0.002 0.000 0.266 243 V C 2.063 177.705 176.094 -0.753 0.000 1.316 243 V CA 0.137 62.275 62.300 -0.270 0.000 1.060 243 V CB -0.071 31.718 31.823 -0.056 0.000 0.820 243 V HN -0.065 nan 8.190 nan 0.000 0.447 244 K N 1.779 121.763 120.400 -0.694 0.000 2.071 244 K HA -0.301 4.018 4.320 -0.002 0.000 0.217 244 K C 2.141 178.168 176.600 -0.954 0.000 1.054 244 K CA 2.744 58.484 56.287 -0.911 0.000 0.937 244 K CB -0.650 31.634 32.500 -0.361 0.000 0.719 244 K HN 0.603 nan 8.250 nan 0.000 0.454 245 A N 0.650 123.154 122.820 -0.526 0.000 1.908 245 A HA -0.250 4.068 4.320 -0.002 0.000 0.218 245 A C 2.016 179.374 177.584 -0.376 0.000 1.181 245 A CA 1.959 53.792 52.037 -0.340 0.000 0.627 245 A CB -0.672 18.209 19.000 -0.199 0.000 0.818 245 A HN 0.501 nan 8.150 nan 0.000 0.445 246 Q N -0.741 118.771 119.800 -0.481 0.000 2.197 246 Q HA -0.200 4.139 4.340 -0.002 0.000 0.211 246 Q C 1.136 177.034 176.000 -0.170 0.000 0.993 246 Q CA 2.149 57.774 55.803 -0.295 0.000 0.883 246 Q CB -0.567 28.024 28.738 -0.246 0.000 0.916 246 Q HN 0.940 nan 8.270 nan 0.000 0.418 247 F N -1.841 118.098 119.950 -0.019 0.000 2.772 247 F HA 0.453 4.979 4.527 -0.002 0.000 0.302 247 F C -0.182 175.620 175.800 0.003 0.000 1.136 247 F CA -1.561 56.439 58.000 -0.000 0.000 1.322 247 F CB -0.310 38.689 39.000 -0.002 0.000 0.967 247 F HN -0.184 nan 8.300 nan 0.000 0.513 248 V N -0.036 119.936 119.914 0.097 0.000 2.540 248 V HA 0.744 4.863 4.120 -0.002 0.000 0.302 248 V C -0.868 175.265 176.094 0.065 0.000 1.035 248 V CA -1.141 61.225 62.300 0.110 0.000 0.873 248 V CB 1.934 33.800 31.823 0.073 0.000 0.992 248 V HN 0.289 nan 8.190 nan 0.000 0.428 249 L N 5.054 126.321 121.223 0.073 0.000 2.343 249 L HA 0.796 5.134 4.340 -0.002 0.000 0.275 249 L C 0.175 177.076 176.870 0.051 0.000 1.056 249 L CA 0.074 54.948 54.840 0.057 0.000 0.804 249 L CB 1.353 43.452 42.059 0.067 0.000 1.203 249 L HN 0.924 nan 8.230 nan 0.000 0.440 250 R N 1.861 122.390 120.500 0.049 0.000 2.781 250 R HA 0.591 4.930 4.340 -0.002 0.000 0.269 250 R C 0.364 176.698 176.300 0.057 0.000 1.025 250 R CA -0.248 55.884 56.100 0.052 0.000 0.914 250 R CB 1.505 31.831 30.300 0.042 0.000 1.236 250 R HN 0.731 nan 8.270 nan 0.000 0.465 251 A N 0.402 123.260 122.820 0.064 0.000 1.898 251 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 251 A C 1.877 179.499 177.584 0.063 0.000 1.181 251 A CA 2.152 54.230 52.037 0.068 0.000 0.620 251 A CB -0.655 18.390 19.000 0.075 0.000 0.819 251 A HN 0.754 nan 8.150 nan 0.000 0.442 252 S N 0.010 115.748 115.700 0.063 0.000 2.419 252 S HA -0.161 4.307 4.470 -0.002 0.000 0.233 252 S C 1.161 175.841 174.600 0.133 0.000 1.016 252 S CA 1.365 59.611 58.200 0.076 0.000 0.974 252 S CB -0.449 62.776 63.200 0.042 0.000 0.786 252 S HN 0.517 nan 8.310 nan 0.000 0.492 253 D N 1.340 121.797 120.400 0.095 0.000 2.348 253 D HA 0.092 4.731 4.640 -0.002 0.000 0.216 253 D C 1.694 178.009 176.300 0.025 0.000 0.970 253 D CA 0.448 54.506 54.000 0.097 0.000 0.889 253 D CB -0.061 40.763 40.800 0.039 0.000 0.912 253 D HN 0.406 nan 8.370 nan 0.000 0.524 254 L N 0.592 121.811 121.223 -0.007 0.000 2.341 254 L HA -0.074 4.265 4.340 -0.002 0.000 0.214 254 L C 2.222 178.988 176.870 -0.173 0.000 1.115 254 L CA 0.541 55.295 54.840 -0.144 0.000 0.820 254 L CB -0.832 41.139 42.059 -0.145 0.000 0.944 254 L HN 0.222 nan 8.230 nan 0.000 0.452 255 H N 1.668 120.709 119.070 -0.048 0.000 2.312 255 H HA -0.268 4.286 4.556 -0.003 0.000 0.285 255 H C 1.387 176.698 175.328 -0.028 0.000 1.120 255 H CA 2.170 58.203 56.048 -0.025 0.000 1.179 255 H CB -0.795 28.957 29.762 -0.018 0.000 1.349 255 H HN 0.468 nan 8.280 nan 0.000 0.473 256 N N 1.359 119.516 118.700 -0.906 0.000 2.378 256 N HA 0.251 4.990 4.740 -0.002 0.000 0.243 256 N C -0.522 174.798 175.510 -0.316 0.000 1.137 256 N CA 0.290 53.053 53.050 -0.479 0.000 0.862 256 N CB 0.029 38.202 38.487 -0.524 0.000 1.116 256 N HN 0.711 nan 8.380 nan 0.000 0.499 257 A N 0.653 123.310 122.820 -0.272 0.000 2.331 257 A HA 0.346 4.665 4.320 -0.002 0.000 0.283 257 A C 0.383 177.937 177.584 -0.050 0.000 1.142 257 A CA -0.671 51.234 52.037 -0.220 0.000 0.812 257 A CB 0.762 19.497 19.000 -0.441 0.000 1.074 257 A HN 0.311 nan 8.150 nan 0.000 0.497 258 K N 1.036 121.431 120.400 -0.008 0.000 2.344 258 K HA 0.175 4.494 4.320 -0.002 0.000 0.260 258 K C 1.421 178.115 176.600 0.156 0.000 0.988 258 K CA 0.393 56.709 56.287 0.049 0.000 0.909 258 K CB 0.367 32.881 32.500 0.023 0.000 0.968 258 K HN 0.751 nan 8.250 nan 0.000 0.505 259 A N 2.053 124.915 122.820 0.069 0.000 1.933 259 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 259 A C 1.548 179.096 177.584 -0.060 0.000 1.175 259 A CA 1.754 53.800 52.037 0.015 0.000 0.628 259 A CB -0.506 18.483 19.000 -0.018 0.000 0.814 259 A HN 0.894 nan 8.150 nan 0.000 0.444 260 N N -1.037 117.641 118.700 -0.037 0.000 2.412 260 N HA 0.017 4.756 4.740 -0.002 0.000 0.184 260 N C 0.721 176.194 175.510 -0.063 0.000 1.101 260 N CA 0.035 53.033 53.050 -0.088 0.000 0.881 260 N CB -0.244 38.194 38.487 -0.081 0.000 0.969 260 N HN 0.397 nan 8.380 nan 0.000 0.459 261 M N 1.957 121.598 119.600 0.069 0.000 2.246 261 M HA 0.074 4.553 4.480 -0.002 0.000 0.350 261 M C -0.739 175.659 176.300 0.164 0.000 1.406 261 M CA 0.424 55.803 55.300 0.132 0.000 1.089 261 M CB 0.445 33.145 32.600 0.168 0.000 1.782 261 M HN -0.113 nan 8.290 nan 0.000 0.457 262 K N 4.333 124.764 120.400 0.051 0.000 2.207 262 K HA 0.547 4.866 4.320 -0.002 0.000 0.255 262 K C -1.245 175.451 176.600 0.161 0.000 0.941 262 K CA -0.683 55.640 56.287 0.061 0.000 0.825 262 K CB 2.025 34.435 32.500 -0.151 0.000 1.119 262 K HN 0.534 nan 8.250 nan 0.000 0.430 263 V N 4.460 124.520 119.914 0.245 0.000 2.328 263 V HA 0.367 4.485 4.120 -0.002 0.000 0.278 263 V C 0.249 176.530 176.094 0.312 0.000 1.021 263 V CA -0.759 61.696 62.300 0.259 0.000 0.838 263 V CB 0.548 32.557 31.823 0.311 0.000 0.999 263 V HN 0.489 nan 8.190 nan 0.000 0.447 264 L N 4.250 125.595 121.223 0.203 0.000 2.358 264 L HA 0.746 5.085 4.340 -0.002 0.000 0.268 264 L C -0.318 176.487 176.870 -0.108 0.000 1.032 264 L CA -0.693 54.217 54.840 0.117 0.000 0.805 264 L CB 1.667 43.790 42.059 0.107 0.000 1.253 264 L HN 0.610 nan 8.230 nan 0.000 0.452 265 H N 2.033 120.918 119.070 -0.307 0.000 3.155 265 H HA 0.154 4.708 4.556 -0.002 0.000 0.328 265 H C -2.519 172.631 175.328 -0.297 0.000 1.059 265 H CA -1.089 54.707 56.048 -0.419 0.000 1.378 265 H CB 2.904 32.466 29.762 -0.333 0.000 1.998 265 H HN 0.250 nan 8.280 nan 0.000 0.480 266 P HA -0.042 nan 4.420 nan 0.000 0.230 266 P C -0.147 177.267 177.300 0.190 0.000 1.158 266 P CA 0.104 63.237 63.100 0.056 0.000 0.769 266 P CB 0.721 32.459 31.700 0.063 0.000 0.807 267 L N -1.227 120.261 121.223 0.440 0.000 0.586 267 L HA -0.106 4.233 4.340 -0.002 0.000 0.356 267 L C -2.206 174.760 176.870 0.160 0.000 1.004 267 L CA -0.150 54.785 54.840 0.158 0.000 1.223 267 L CB -2.113 39.973 42.059 0.044 0.000 0.012 267 L HN 0.135 nan 8.230 nan 0.000 0.092 268 P HA 0.462 nan 4.420 nan 0.000 0.278 268 P C -0.981 176.229 177.300 -0.150 0.000 1.238 268 P CA -0.556 62.533 63.100 -0.017 0.000 0.794 268 P CB 1.100 32.807 31.700 0.011 0.000 0.955 269 R N 1.157 121.375 120.500 -0.470 0.000 2.664 269 R HA 0.674 5.013 4.340 -0.002 0.000 0.286 269 R C -0.239 175.895 176.300 -0.276 0.000 0.967 269 R CA -0.880 54.803 56.100 -0.696 0.000 0.933 269 R CB 1.164 30.766 30.300 -1.163 0.000 1.146 269 R HN 0.280 nan 8.270 nan 0.000 0.468 270 V N 0.056 119.884 119.914 -0.143 0.000 3.333 270 V HA 0.020 4.139 4.120 -0.002 0.000 0.257 270 V C -0.731 175.368 176.094 0.009 0.000 1.821 270 V CA 0.711 62.981 62.300 -0.051 0.000 0.978 270 V CB 0.375 32.185 31.823 -0.021 0.000 0.948 270 V HN 0.796 nan 8.190 nan 0.000 0.348 271 D N 0.024 120.453 120.400 0.047 0.000 2.469 271 D HA 0.259 4.898 4.640 -0.002 0.000 0.213 271 D C 1.154 177.547 176.300 0.155 0.000 1.135 271 D CA 0.489 54.564 54.000 0.124 0.000 0.834 271 D CB 1.205 42.120 40.800 0.193 0.000 1.009 271 D HN 0.604 nan 8.370 nan 0.000 0.507 272 E N -0.246 120.014 120.200 0.100 0.000 2.367 272 E HA 0.224 4.572 4.350 -0.002 0.000 0.204 272 E C -0.027 176.611 176.600 0.064 0.000 0.840 272 E CA 0.168 56.648 56.400 0.133 0.000 1.051 272 E CB 1.214 31.016 29.700 0.170 0.000 1.051 272 E HN -0.000 nan 8.360 nan 0.000 0.509 273 I N 1.493 122.038 120.570 -0.042 0.000 2.359 273 I HA 0.371 4.539 4.170 -0.002 0.000 0.284 273 I C -0.347 175.741 176.117 -0.048 0.000 1.018 273 I CA -0.906 60.343 61.300 -0.086 0.000 1.173 273 I CB 1.194 39.009 38.000 -0.308 0.000 1.326 273 I HN -0.027 nan 8.210 nan 0.000 0.462 274 A N 3.775 126.604 122.820 0.014 0.000 2.498 274 A HA 0.278 4.597 4.320 -0.002 0.000 0.239 274 A C 1.559 179.178 177.584 0.057 0.000 1.068 274 A CA 0.480 52.538 52.037 0.037 0.000 0.766 274 A CB -0.025 19.004 19.000 0.048 0.000 1.003 274 A HN 0.879 nan 8.150 nan 0.000 0.497 275 T N -0.873 113.720 114.554 0.066 0.000 2.977 275 T HA -0.159 4.190 4.350 -0.002 0.000 0.271 275 T C 0.890 175.661 174.700 0.118 0.000 1.105 275 T CA 1.546 63.706 62.100 0.101 0.000 1.116 275 T CB -0.481 68.438 68.868 0.084 0.000 0.878 275 T HN 0.774 nan 8.240 nan 0.000 0.509 276 D N 1.274 121.732 120.400 0.096 0.000 2.269 276 D HA -0.036 4.603 4.640 -0.002 0.000 0.208 276 D C 1.892 178.265 176.300 0.121 0.000 0.963 276 D CA 0.297 54.354 54.000 0.094 0.000 0.864 276 D CB -0.809 40.035 40.800 0.073 0.000 0.936 276 D HN 0.430 nan 8.370 nan 0.000 0.505 277 V N 1.263 121.265 119.914 0.146 0.000 2.626 277 V HA -0.205 3.914 4.120 -0.002 0.000 0.252 277 V C 1.751 177.992 176.094 0.244 0.000 1.067 277 V CA 1.718 64.132 62.300 0.191 0.000 1.081 277 V CB -0.511 31.439 31.823 0.211 0.000 0.686 277 V HN 0.075 nan 8.190 nan 0.000 0.468 278 D N 1.554 122.119 120.400 0.274 0.000 2.137 278 D HA -0.233 4.406 4.640 -0.002 0.000 0.189 278 D C 1.990 178.373 176.300 0.138 0.000 0.998 278 D CA 1.902 56.060 54.000 0.264 0.000 0.839 278 D CB -0.417 40.550 40.800 0.277 0.000 0.962 278 D HN 0.612 nan 8.370 nan 0.000 0.446 279 K N 1.022 121.492 120.400 0.118 0.000 2.616 279 K HA 0.004 4.323 4.320 -0.002 0.000 0.192 279 K C 0.511 177.163 176.600 0.087 0.000 1.031 279 K CA 0.335 56.672 56.287 0.082 0.000 1.004 279 K CB -0.505 32.035 32.500 0.067 0.000 0.810 279 K HN 0.182 nan 8.250 nan 0.000 0.497 280 T N -1.224 113.401 114.554 0.118 0.000 2.899 280 T HA 0.217 4.565 4.350 -0.002 0.000 0.284 280 T C -1.557 173.221 174.700 0.130 0.000 1.004 280 T CA -1.930 60.261 62.100 0.150 0.000 1.043 280 T CB 1.387 70.391 68.868 0.226 0.000 1.013 280 T HN -0.121 nan 8.240 nan 0.000 0.518 281 P HA -0.013 nan 4.420 nan 0.000 0.233 281 P C 0.649 177.946 177.300 -0.005 0.000 1.167 281 P CA 0.943 64.050 63.100 0.012 0.000 0.770 281 P CB -0.049 31.592 31.700 -0.099 0.000 0.837 282 H N 0.806 119.943 119.070 0.113 0.000 2.403 282 H HA 0.242 4.796 4.556 -0.003 0.000 0.298 282 H C 1.172 176.602 175.328 0.170 0.000 1.059 282 H CA 0.558 56.670 56.048 0.108 0.000 1.363 282 H CB -0.844 28.963 29.762 0.077 0.000 1.410 282 H HN 0.090 nan 8.280 nan 0.000 0.528 283 A N 0.627 123.585 122.820 0.230 0.000 2.584 283 A HA -0.115 4.204 4.320 -0.002 0.000 0.239 283 A C 0.167 177.748 177.584 -0.005 0.000 1.043 283 A CA 0.535 52.560 52.037 -0.020 0.000 0.756 283 A CB -0.267 18.608 19.000 -0.207 0.000 0.963 283 A HN 0.810 nan 8.150 nan 0.000 0.511 284 W N 3.694 124.752 121.300 -0.403 0.000 1.166 284 W HA 0.099 4.758 4.660 -0.001 0.000 0.203 284 W C -0.044 176.342 176.519 -0.223 0.000 0.772 284 W CA -0.047 57.153 57.345 -0.241 0.000 1.253 284 W CB 0.050 29.468 29.460 -0.070 0.000 0.848 284 W HN 1.052 nan 8.180 nan 0.000 0.403 285 Y N -1.718 118.513 120.300 -0.115 0.000 2.373 285 Y HA -0.023 4.525 4.550 -0.002 0.000 0.293 285 Y C 1.744 177.430 175.900 -0.357 0.000 1.129 285 Y CA 1.084 59.026 58.100 -0.263 0.000 1.226 285 Y CB -1.342 36.855 38.460 -0.438 0.000 1.000 285 Y HN -0.219 nan 8.280 nan 0.000 0.549 286 F N 0.581 120.421 119.950 -0.182 0.000 2.270 286 F HA -0.018 4.508 4.527 -0.002 0.000 0.295 286 F C 2.182 177.846 175.800 -0.227 0.000 1.087 286 F CA 0.596 58.515 58.000 -0.134 0.000 1.365 286 F CB -0.781 38.127 39.000 -0.154 0.000 1.056 286 F HN -0.025 nan 8.300 nan 0.000 0.506 287 Q N 0.130 119.716 119.800 -0.356 0.000 2.226 287 Q HA -0.224 4.115 4.340 -0.002 0.000 0.204 287 Q C 2.213 178.160 176.000 -0.087 0.000 0.975 287 Q CA 1.426 56.949 55.803 -0.467 0.000 0.866 287 Q CB -0.381 27.453 28.738 -1.505 0.000 0.915 287 Q HN 0.491 nan 8.270 nan 0.000 0.440 288 Q N -0.382 119.415 119.800 -0.005 0.000 2.046 288 Q HA -0.138 4.200 4.340 -0.002 0.000 0.200 288 Q C 1.902 177.990 176.000 0.147 0.000 0.975 288 Q CA 1.338 57.250 55.803 0.182 0.000 0.836 288 Q CB -0.154 28.703 28.738 0.197 0.000 0.896 288 Q HN 0.434 nan 8.270 nan 0.000 0.428 289 A N 0.372 123.257 122.820 0.109 0.000 1.972 289 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 289 A C 2.209 179.835 177.584 0.070 0.000 1.169 289 A CA 1.506 53.604 52.037 0.103 0.000 0.635 289 A CB -1.104 17.982 19.000 0.144 0.000 0.810 289 A HN 0.599 nan 8.150 nan 0.000 0.446 290 G N -0.088 108.758 108.800 0.077 0.000 2.432 290 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.219 290 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.219 290 G C 1.292 176.236 174.900 0.072 0.000 1.135 290 G CA 1.001 46.135 45.100 0.056 0.000 0.767 290 G HN 0.730 nan 8.290 nan 0.000 0.550 291 N N 0.431 119.248 118.700 0.194 0.000 2.521 291 N HA 0.042 4.781 4.740 -0.002 0.000 0.188 291 N C 2.153 177.683 175.510 0.033 0.000 1.146 291 N CA 0.206 53.425 53.050 0.281 0.000 0.893 291 N CB 0.090 38.889 38.487 0.521 0.000 0.975 291 N HN 0.327 nan 8.380 nan 0.000 0.451 292 G N 0.991 109.773 108.800 -0.030 0.000 2.484 292 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.218 292 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.218 292 G C 1.388 176.144 174.900 -0.241 0.000 1.130 292 G CA 0.176 45.207 45.100 -0.114 0.000 0.784 292 G HN 0.152 nan 8.290 nan 0.000 0.543 293 I N 0.361 120.737 120.570 -0.323 0.000 2.286 293 I HA 0.006 4.175 4.170 -0.002 0.000 0.245 293 I C 2.245 178.038 176.117 -0.541 0.000 1.104 293 I CA 0.894 61.901 61.300 -0.487 0.000 1.397 293 I CB -1.045 36.534 38.000 -0.702 0.000 1.072 293 I HN 0.102 nan 8.210 nan 0.000 0.417 294 F N 1.110 120.932 119.950 -0.212 0.000 2.367 294 F HA 0.085 4.611 4.527 -0.002 0.000 0.298 294 F C 2.554 178.139 175.800 -0.358 0.000 1.094 294 F CA 0.800 58.624 58.000 -0.294 0.000 1.409 294 F CB -1.042 37.711 39.000 -0.412 0.000 1.064 294 F HN -0.032 nan 8.300 nan 0.000 0.528 295 A N 0.373 123.049 122.820 -0.240 0.000 1.872 295 A HA -0.113 4.206 4.320 -0.002 0.000 0.214 295 A C 2.267 179.754 177.584 -0.162 0.000 1.187 295 A CA 1.220 53.135 52.037 -0.203 0.000 0.614 295 A CB -0.552 18.358 19.000 -0.150 0.000 0.826 295 A HN 0.234 nan 8.150 nan 0.000 0.442 296 R N -0.521 119.831 120.500 -0.247 0.000 2.115 296 R HA -0.059 4.280 4.340 -0.002 0.000 0.230 296 R C 2.480 178.707 176.300 -0.122 0.000 1.111 296 R CA 1.386 57.305 56.100 -0.302 0.000 0.976 296 R CB -0.218 29.711 30.300 -0.618 0.000 0.870 296 R HN 0.656 nan 8.270 nan 0.000 0.445 297 Q N -0.275 119.462 119.800 -0.105 0.000 2.020 297 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 297 Q C 2.262 178.269 176.000 0.012 0.000 0.982 297 Q CA 1.602 57.389 55.803 -0.026 0.000 0.838 297 Q CB -0.196 28.538 28.738 -0.008 0.000 0.899 297 Q HN 0.375 nan 8.270 nan 0.000 0.423 298 A N 0.899 123.720 122.820 0.001 0.000 1.917 298 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 298 A C 2.040 179.650 177.584 0.043 0.000 1.182 298 A CA 1.343 53.394 52.037 0.024 0.000 0.633 298 A CB -0.694 18.310 19.000 0.007 0.000 0.819 298 A HN 0.299 nan 8.150 nan 0.000 0.448 299 L N -0.368 120.876 121.223 0.034 0.000 1.994 299 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 299 L C 2.487 179.408 176.870 0.086 0.000 1.071 299 L CA 1.740 56.620 54.840 0.066 0.000 0.745 299 L CB -0.666 41.437 42.059 0.073 0.000 0.892 299 L HN 0.440 nan 8.230 nan 0.000 0.431 300 L N -1.229 120.049 121.223 0.092 0.000 2.046 300 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 300 L C 2.628 179.547 176.870 0.082 0.000 1.077 300 L CA 1.174 56.071 54.840 0.095 0.000 0.747 300 L CB -1.020 41.099 42.059 0.100 0.000 0.896 300 L HN 0.328 nan 8.230 nan 0.000 0.432 301 A N 0.616 123.482 122.820 0.076 0.000 1.851 301 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 301 A C 2.265 179.915 177.584 0.110 0.000 1.195 301 A CA 1.723 53.810 52.037 0.083 0.000 0.622 301 A CB -0.916 18.126 19.000 0.070 0.000 0.831 301 A HN 0.319 nan 8.150 nan 0.000 0.444 302 L N -0.480 120.806 121.223 0.105 0.000 1.971 302 L HA -0.233 4.106 4.340 -0.002 0.000 0.215 302 L C 2.555 179.532 176.870 0.179 0.000 1.072 302 L CA 1.737 56.658 54.840 0.135 0.000 0.758 302 L CB -0.892 41.230 42.059 0.105 0.000 0.889 302 L HN 0.274 nan 8.230 nan 0.000 0.433 303 V N -0.136 119.832 119.914 0.091 0.000 2.392 303 V HA -0.272 3.847 4.120 -0.002 0.000 0.249 303 V C 2.061 178.099 176.094 -0.094 0.000 1.059 303 V CA 1.726 64.016 62.300 -0.017 0.000 1.051 303 V CB -0.423 31.399 31.823 -0.003 0.000 0.658 303 V HN 0.389 nan 8.190 nan 0.000 0.455 304 L N -0.734 120.521 121.223 0.052 0.000 2.640 304 L HA 0.291 4.630 4.340 -0.002 0.000 0.230 304 L C 0.560 177.599 176.870 0.281 0.000 1.123 304 L CA 0.077 54.967 54.840 0.084 0.000 0.900 304 L CB 0.050 42.152 42.059 0.072 0.000 1.146 304 L HN 0.276 nan 8.230 nan 0.000 0.484 305 N N 0.440 119.361 118.700 0.369 0.000 2.524 305 N HA 0.198 4.937 4.740 -0.002 0.000 0.261 305 N C 0.752 176.348 175.510 0.143 0.000 0.998 305 N CA -0.352 52.860 53.050 0.270 0.000 0.915 305 N CB 1.125 39.692 38.487 0.134 0.000 1.187 305 N HN -0.014 nan 8.380 nan 0.000 0.507 306 R N 2.356 122.668 120.500 -0.314 0.000 2.292 306 R HA -0.159 4.180 4.340 -0.002 0.000 0.216 306 R C -0.217 175.793 176.300 -0.484 0.000 1.071 306 R CA 2.148 57.567 56.100 -1.135 0.000 0.838 306 R CB -0.337 29.509 30.300 -0.758 0.000 0.800 306 R HN 0.742 nan 8.270 nan 0.000 0.434 307 D N 2.505 122.744 120.400 -0.268 0.000 2.801 307 D HA -0.018 4.621 4.640 -0.002 0.000 0.232 307 D C -0.155 176.104 176.300 -0.068 0.000 1.128 307 D CA -0.237 53.679 54.000 -0.139 0.000 1.003 307 D CB -0.083 40.656 40.800 -0.102 0.000 1.110 307 D HN 0.098 nan 8.370 nan 0.000 0.477 308 L N 2.054 123.252 121.223 -0.042 0.000 2.745 308 L HA -0.126 4.213 4.340 -0.002 0.000 0.273 308 L C 1.252 178.125 176.870 0.004 0.000 1.156 308 L CA 0.161 55.004 54.840 0.005 0.000 0.982 308 L CB 0.121 42.203 42.059 0.039 0.000 1.295 308 L HN 0.103 nan 8.230 nan 0.000 0.483 309 V N 5.582 125.498 119.914 0.004 0.000 2.252 309 V HA -0.282 3.837 4.120 -0.002 0.000 0.255 309 V C 1.173 177.274 176.094 0.012 0.000 1.071 309 V CA 2.485 64.788 62.300 0.005 0.000 1.050 309 V CB -0.948 30.880 31.823 0.008 0.000 0.654 309 V HN 0.756 nan 8.190 nan 0.000 0.448 310 L N 0.000 121.235 121.223 0.020 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.855 54.840 0.025 0.000 0.813 310 L CB 0.000 42.074 42.059 0.024 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502