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 2h3e_1_C 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 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 51.941 52.037 -0.161 0.000 0.836 1 A CB 0.000 18.874 19.000 -0.210 0.000 0.831 2 N N 1.959 120.658 118.700 -0.003 0.000 2.399 2 N HA 0.456 5.196 4.740 -0.000 0.000 0.250 2 N C -1.874 173.686 175.510 0.085 0.000 1.272 2 N CA -0.706 52.372 53.050 0.046 0.000 0.928 2 N CB 0.318 38.839 38.487 0.057 0.000 1.158 2 N HN 0.189 nan 8.380 nan 0.000 0.463 3 P HA -0.120 nan 4.420 nan 0.000 0.216 3 P C 0.667 178.013 177.300 0.078 0.000 1.150 3 P CA 1.244 64.383 63.100 0.066 0.000 0.843 3 P CB 0.130 31.860 31.700 0.050 0.000 0.787 4 L N -3.683 117.594 121.223 0.089 0.000 2.592 4 L HA 0.085 4.425 4.340 -0.000 0.000 0.227 4 L C 0.797 177.722 176.870 0.090 0.000 1.127 4 L CA -0.564 54.323 54.840 0.078 0.000 0.884 4 L CB -0.645 41.460 42.059 0.076 0.000 1.065 4 L HN -0.019 nan 8.230 nan 0.000 0.457 5 Y N 2.814 123.115 120.300 0.003 0.000 2.805 5 Y HA -0.148 4.401 4.550 -0.000 0.000 0.331 5 Y C 1.116 177.000 175.900 -0.026 0.000 1.241 5 Y CA -0.046 58.051 58.100 -0.005 0.000 1.546 5 Y CB 0.179 38.638 38.460 -0.002 0.000 1.248 5 Y HN 0.198 nan 8.280 nan 0.000 0.559 6 Q N 1.822 121.247 119.800 -0.625 0.000 2.468 6 Q HA -0.274 4.066 4.340 -0.000 0.000 0.256 6 Q C -0.589 175.196 176.000 -0.358 0.000 0.984 6 Q CA 1.105 56.562 55.803 -0.578 0.000 1.110 6 Q CB -1.028 27.244 28.738 -0.777 0.000 1.527 6 Q HN 0.619 nan 8.270 nan 0.000 0.535 7 K N 1.038 121.305 120.400 -0.222 0.000 2.143 7 K HA 0.314 4.634 4.320 -0.000 0.000 0.272 7 K C 0.278 176.788 176.600 -0.150 0.000 1.001 7 K CA -0.499 55.685 56.287 -0.171 0.000 0.915 7 K CB 0.670 33.142 32.500 -0.046 0.000 1.047 7 K HN 0.110 nan 8.250 nan 0.000 0.458 8 H N 2.009 121.063 119.070 -0.026 0.000 2.615 8 H HA 0.187 4.742 4.556 -0.000 0.000 0.363 8 H C 0.142 175.474 175.328 0.007 0.000 1.148 8 H CA 0.075 56.112 56.048 -0.017 0.000 1.401 8 H CB 0.812 30.560 29.762 -0.024 0.000 1.461 8 H HN 0.248 nan 8.280 nan 0.000 0.588 9 I N 4.785 125.448 120.570 0.156 0.000 2.668 9 I HA -0.001 4.169 4.170 -0.000 0.000 0.276 9 I C 0.673 176.851 176.117 0.101 0.000 1.139 9 I CA -0.140 61.231 61.300 0.118 0.000 1.133 9 I CB 0.439 38.513 38.000 0.124 0.000 1.327 9 I HN 0.424 nan 8.210 nan 0.000 0.520 10 I N 1.197 121.815 120.570 0.079 0.000 2.729 10 I HA 0.119 4.288 4.170 -0.000 0.000 0.256 10 I C 1.085 177.236 176.117 0.057 0.000 1.115 10 I CA 0.854 62.181 61.300 0.044 0.000 1.446 10 I CB -0.105 37.895 38.000 0.000 0.000 1.176 10 I HN 0.409 nan 8.210 nan 0.000 0.446 11 S N 0.328 116.065 115.700 0.062 0.000 2.540 11 S HA 0.436 4.906 4.470 -0.000 0.000 0.275 11 S C 0.693 175.339 174.600 0.077 0.000 1.123 11 S CA -0.597 57.645 58.200 0.069 0.000 0.907 11 S CB 1.325 64.552 63.200 0.044 0.000 1.081 11 S HN 0.031 nan 8.310 nan 0.000 0.476 12 I N 3.734 124.359 120.570 0.091 0.000 2.530 12 I HA -0.084 4.086 4.170 -0.000 0.000 0.257 12 I C 2.064 178.224 176.117 0.072 0.000 1.179 12 I CA 1.168 62.522 61.300 0.090 0.000 1.440 12 I CB -1.497 36.563 38.000 0.100 0.000 1.087 12 I HN 0.692 nan 8.210 nan 0.000 0.440 13 N N 1.121 119.858 118.700 0.061 0.000 2.453 13 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 13 N C 0.984 176.514 175.510 0.033 0.000 1.041 13 N CA 0.939 54.015 53.050 0.044 0.000 0.900 13 N CB 0.034 38.542 38.487 0.035 0.000 0.961 13 N HN 0.284 nan 8.380 nan 0.000 0.443 14 D N -0.796 119.627 120.400 0.039 0.000 2.369 14 D HA 0.127 4.767 4.640 -0.000 0.000 0.211 14 D C -0.058 176.266 176.300 0.040 0.000 1.077 14 D CA 0.109 54.130 54.000 0.034 0.000 0.842 14 D CB 0.756 41.579 40.800 0.037 0.000 0.947 14 D HN 0.264 nan 8.370 nan 0.000 0.509 15 L N 0.738 121.990 121.223 0.048 0.000 2.334 15 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 15 L C 0.787 177.680 176.870 0.039 0.000 1.020 15 L CA -0.657 54.214 54.840 0.052 0.000 0.812 15 L CB 1.857 43.959 42.059 0.072 0.000 1.264 15 L HN -0.135 nan 8.230 nan 0.000 0.439 16 S N 1.035 116.751 115.700 0.028 0.000 2.745 16 S HA 0.374 4.844 4.470 -0.000 0.000 0.292 16 S C 0.836 175.427 174.600 -0.015 0.000 1.133 16 S CA -0.718 57.481 58.200 -0.001 0.000 0.998 16 S CB 1.660 64.855 63.200 -0.009 0.000 1.087 16 S HN 0.715 nan 8.310 nan 0.000 0.551 17 R N 0.270 120.714 120.500 -0.094 0.000 2.081 17 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 17 R C 1.045 177.295 176.300 -0.083 0.000 1.131 17 R CA 1.989 57.962 56.100 -0.210 0.000 0.960 17 R CB -0.672 29.367 30.300 -0.435 0.000 0.856 17 R HN 0.749 nan 8.270 nan 0.000 0.436 18 D N 0.741 121.112 120.400 -0.049 0.000 2.117 18 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 18 D C 1.392 177.717 176.300 0.043 0.000 0.987 18 D CA 1.273 55.274 54.000 0.002 0.000 0.829 18 D CB -0.296 40.504 40.800 -0.000 0.000 0.961 18 D HN 0.306 nan 8.370 nan 0.000 0.460 19 D N 0.680 121.106 120.400 0.044 0.000 2.123 19 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 19 D C 2.449 178.806 176.300 0.095 0.000 0.992 19 D CA 0.458 54.498 54.000 0.065 0.000 0.833 19 D CB -0.375 40.462 40.800 0.061 0.000 0.954 19 D HN 0.254 nan 8.370 nan 0.000 0.455 20 L N 0.629 121.924 121.223 0.120 0.000 1.994 20 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 20 L C 2.160 179.144 176.870 0.190 0.000 1.071 20 L CA 1.205 56.151 54.840 0.177 0.000 0.745 20 L CB -0.638 41.581 42.059 0.267 0.000 0.892 20 L HN 0.030 nan 8.230 nan 0.000 0.431 21 N N -0.099 118.723 118.700 0.203 0.000 2.094 21 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 21 N C 1.805 177.399 175.510 0.139 0.000 1.023 21 N CA 1.019 54.184 53.050 0.192 0.000 0.857 21 N CB -0.134 38.449 38.487 0.161 0.000 1.013 21 N HN 0.138 nan 8.380 nan 0.000 0.426 22 L N 1.059 122.347 121.223 0.108 0.000 2.012 22 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 22 L C 1.994 178.917 176.870 0.089 0.000 1.073 22 L CA 1.431 56.323 54.840 0.088 0.000 0.748 22 L CB -0.553 41.550 42.059 0.073 0.000 0.891 22 L HN -0.028 nan 8.230 nan 0.000 0.431 23 V N -0.296 119.675 119.914 0.096 0.000 2.261 23 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 23 V C 2.601 178.743 176.094 0.079 0.000 1.047 23 V CA 1.951 64.298 62.300 0.079 0.000 1.015 23 V CB -0.690 31.184 31.823 0.084 0.000 0.642 23 V HN 0.419 nan 8.190 nan 0.000 0.446 24 L N 0.164 121.471 121.223 0.141 0.000 2.012 24 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 24 L C 2.799 179.796 176.870 0.211 0.000 1.073 24 L CA 2.062 57.038 54.840 0.227 0.000 0.748 24 L CB -1.205 41.024 42.059 0.283 0.000 0.891 24 L HN 0.417 nan 8.230 nan 0.000 0.431 25 A N -0.174 122.738 122.820 0.154 0.000 1.933 25 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 25 A C 2.333 179.972 177.584 0.091 0.000 1.175 25 A CA 2.262 54.374 52.037 0.125 0.000 0.628 25 A CB -0.809 18.249 19.000 0.096 0.000 0.814 25 A HN 0.428 nan 8.150 nan 0.000 0.444 26 T N 0.170 114.763 114.554 0.064 0.000 2.867 26 T HA 0.082 4.432 4.350 -0.000 0.000 0.268 26 T C 2.169 176.870 174.700 0.002 0.000 1.057 26 T CA 1.238 63.360 62.100 0.037 0.000 1.136 26 T CB -0.335 68.555 68.868 0.035 0.000 0.874 26 T HN 0.578 nan 8.240 nan 0.000 0.466 27 A N 1.637 124.427 122.820 -0.051 0.000 1.898 27 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 27 A C 2.675 180.167 177.584 -0.153 0.000 1.181 27 A CA 1.691 53.590 52.037 -0.229 0.000 0.620 27 A CB -1.146 17.463 19.000 -0.652 0.000 0.819 27 A HN 0.492 nan 8.150 nan 0.000 0.442 28 A N -0.166 122.712 122.820 0.096 0.000 1.908 28 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 28 A C 2.132 179.745 177.584 0.048 0.000 1.181 28 A CA 1.905 54.067 52.037 0.208 0.000 0.627 28 A CB -0.442 18.707 19.000 0.249 0.000 0.818 28 A HN 0.543 nan 8.150 nan 0.000 0.445 29 K N -0.578 119.843 120.400 0.036 0.000 2.057 29 K HA 0.024 4.344 4.320 -0.000 0.000 0.206 29 K C 1.850 178.449 176.600 -0.002 0.000 1.050 29 K CA 1.215 57.511 56.287 0.016 0.000 0.935 29 K CB -0.326 32.190 32.500 0.026 0.000 0.715 29 K HN 0.458 nan 8.250 nan 0.000 0.439 30 L N 1.024 122.246 121.223 -0.000 0.000 2.141 30 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 30 L C 2.543 179.412 176.870 -0.001 0.000 1.094 30 L CA 1.086 55.942 54.840 0.026 0.000 0.763 30 L CB -0.246 41.852 42.059 0.064 0.000 0.908 30 L HN 0.159 nan 8.230 nan 0.000 0.437 31 K N 0.230 120.537 120.400 -0.155 0.000 2.097 31 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 31 K C 2.034 178.485 176.600 -0.249 0.000 1.050 31 K CA 1.233 57.214 56.287 -0.510 0.000 0.938 31 K CB 0.047 32.029 32.500 -0.862 0.000 0.718 31 K HN 0.276 nan 8.250 nan 0.000 0.442 32 A N 0.615 123.362 122.820 -0.122 0.000 1.935 32 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 32 A C 0.813 178.382 177.584 -0.024 0.000 1.178 32 A CA 0.809 52.809 52.037 -0.061 0.000 0.640 32 A CB -0.094 18.886 19.000 -0.033 0.000 0.825 32 A HN 0.459 nan 8.150 nan 0.000 0.447 33 N N 0.241 118.936 118.700 -0.009 0.000 2.648 33 N HA 0.317 5.057 4.740 -0.000 0.000 0.261 33 N C -3.270 172.254 175.510 0.024 0.000 1.138 33 N CA -1.496 51.559 53.050 0.009 0.000 0.804 33 N CB 1.362 39.855 38.487 0.010 0.000 1.237 33 N HN -0.052 nan 8.380 nan 0.000 0.532 34 P HA 0.012 nan 4.420 nan 0.000 0.267 34 P C -1.046 176.280 177.300 0.043 0.000 1.200 34 P CA 0.108 63.242 63.100 0.056 0.000 0.772 34 P CB 0.576 32.316 31.700 0.068 0.000 0.855 35 Q N 3.357 123.184 119.800 0.045 0.000 2.798 35 Q HA 0.176 4.516 4.340 -0.000 0.000 0.250 35 Q C -1.833 174.188 176.000 0.034 0.000 1.006 35 Q CA -1.607 54.217 55.803 0.035 0.000 0.759 35 Q CB 1.361 30.119 28.738 0.034 0.000 1.201 35 Q HN 0.403 nan 8.270 nan 0.000 0.486 36 P HA -0.113 nan 4.420 nan 0.000 0.228 36 P C 0.461 177.770 177.300 0.014 0.000 1.151 36 P CA 1.041 64.157 63.100 0.027 0.000 0.770 36 P CB 0.712 32.427 31.700 0.025 0.000 0.786 37 E N -1.599 118.606 120.200 0.008 0.000 2.538 37 E HA 0.119 4.469 4.350 -0.000 0.000 0.207 37 E C 1.417 178.015 176.600 -0.003 0.000 1.002 37 E CA -0.329 56.065 56.400 -0.011 0.000 0.952 37 E CB -0.769 28.922 29.700 -0.016 0.000 1.031 37 E HN -0.056 nan 8.360 nan 0.000 0.476 38 L N 0.218 121.449 121.223 0.014 0.000 1.990 38 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 38 L C 1.144 178.032 176.870 0.029 0.000 1.072 38 L CA 1.864 56.719 54.840 0.025 0.000 0.755 38 L CB -0.099 41.981 42.059 0.035 0.000 0.889 38 L HN 0.216 nan 8.230 nan 0.000 0.432 39 L N -0.255 120.983 121.223 0.024 0.000 2.912 39 L HA 0.129 4.469 4.340 -0.000 0.000 0.240 39 L C 0.625 177.500 176.870 0.008 0.000 1.262 39 L CA -0.304 54.554 54.840 0.030 0.000 1.058 39 L CB -0.434 41.645 42.059 0.034 0.000 1.383 39 L HN 0.142 nan 8.230 nan 0.000 0.512 40 K N 0.327 120.705 120.400 -0.036 0.000 2.485 40 K HA -0.068 4.252 4.320 -0.000 0.000 0.277 40 K C 0.300 176.846 176.600 -0.090 0.000 0.990 40 K CA 0.491 56.685 56.287 -0.155 0.000 0.994 40 K CB 0.135 32.462 32.500 -0.289 0.000 0.906 40 K HN 0.311 nan 8.250 nan 0.000 0.488 41 H N -0.499 118.591 119.070 0.033 0.000 3.237 41 H HA -0.153 4.403 4.556 -0.000 0.000 0.231 41 H C -0.602 174.745 175.328 0.031 0.000 1.148 41 H CA 0.820 56.887 56.048 0.031 0.000 1.155 41 H CB -0.521 29.260 29.762 0.031 0.000 1.210 41 H HN 0.404 nan 8.280 nan 0.000 0.317 42 K N 1.171 121.639 120.400 0.113 0.000 2.123 42 K HA 0.611 4.931 4.320 -0.000 0.000 0.259 42 K C -0.157 176.476 176.600 0.055 0.000 0.960 42 K CA -0.680 55.655 56.287 0.080 0.000 0.872 42 K CB 2.444 34.979 32.500 0.059 0.000 1.079 42 K HN -0.035 nan 8.250 nan 0.000 0.440 43 V N 4.436 124.379 119.914 0.049 0.000 2.443 43 V HA 0.451 4.571 4.120 -0.000 0.000 0.293 43 V C -0.138 175.970 176.094 0.023 0.000 1.021 43 V CA -0.785 61.537 62.300 0.036 0.000 0.848 43 V CB 1.291 33.144 31.823 0.050 0.000 0.998 43 V HN 0.573 nan 8.190 nan 0.000 0.424 44 I N 3.451 124.019 120.570 -0.003 0.000 2.493 44 I HA 0.773 4.942 4.170 -0.000 0.000 0.298 44 I C 0.448 176.544 176.117 -0.034 0.000 0.998 44 I CA -0.701 60.586 61.300 -0.022 0.000 1.137 44 I CB 2.022 39.997 38.000 -0.042 0.000 1.310 44 I HN 0.644 nan 8.210 nan 0.000 0.445 45 A N 3.688 126.482 122.820 -0.043 0.000 2.274 45 A HA 0.545 4.865 4.320 -0.000 0.000 0.309 45 A C -0.136 177.374 177.584 -0.124 0.000 1.226 45 A CA -0.328 51.670 52.037 -0.065 0.000 0.853 45 A CB 0.909 19.887 19.000 -0.037 0.000 1.146 45 A HN 0.613 nan 8.150 nan 0.000 0.518 46 S N 1.858 117.479 115.700 -0.131 0.000 2.532 46 S HA 0.441 4.910 4.470 -0.000 0.000 0.318 46 S C -0.777 173.710 174.600 -0.189 0.000 1.083 46 S CA -0.473 57.688 58.200 -0.065 0.000 1.131 46 S CB -0.481 62.721 63.200 0.003 0.000 0.973 46 S HN 0.730 nan 8.310 nan 0.000 0.468 47 C N 6.228 125.351 119.300 -0.295 0.000 2.291 47 C HA 0.593 5.052 4.460 -0.000 0.000 0.322 47 C C -0.785 173.987 174.990 -0.365 0.000 1.205 47 C CA -0.869 57.704 59.018 -0.743 0.000 1.495 47 C CB -1.293 26.033 27.740 -0.691 0.000 2.127 47 C HN 0.804 nan 8.230 nan 0.000 0.452 48 F N 2.527 122.240 119.950 -0.396 0.000 2.427 48 F HA 0.467 4.994 4.527 -0.000 0.000 0.348 48 F C 0.370 176.186 175.800 0.025 0.000 1.125 48 F CA -1.016 56.962 58.000 -0.036 0.000 0.989 48 F CB 0.789 39.781 39.000 -0.014 0.000 1.165 48 F HN 0.522 nan 8.300 nan 0.000 0.442 49 F N 0.503 120.580 119.950 0.211 0.000 2.727 49 F HA 0.249 4.776 4.527 -0.000 0.000 0.302 49 F C 0.643 176.464 175.800 0.035 0.000 1.097 49 F CA -0.076 58.005 58.000 0.135 0.000 1.330 49 F CB 0.111 39.114 39.000 0.005 0.000 1.084 49 F HN 0.355 nan 8.300 nan 0.000 0.578 50 E N 0.103 120.458 120.200 0.259 0.000 2.356 50 E HA 0.657 5.007 4.350 -0.000 0.000 0.275 50 E C -0.636 176.093 176.600 0.215 0.000 0.904 50 E CA -0.993 55.509 56.400 0.169 0.000 0.757 50 E CB 2.107 31.876 29.700 0.115 0.000 1.232 50 E HN 0.010 nan 8.360 nan 0.000 0.442 51 A N 1.842 124.747 122.820 0.141 0.000 2.577 51 A HA 0.381 4.701 4.320 -0.000 0.000 0.233 51 A C -0.040 177.632 177.584 0.146 0.000 1.076 51 A CA 0.874 52.982 52.037 0.117 0.000 0.767 51 A CB 0.395 19.440 19.000 0.074 0.000 1.017 51 A HN 0.440 nan 8.150 nan 0.000 0.511 52 S N -0.726 115.023 115.700 0.081 0.000 2.678 52 S HA 0.493 4.963 4.470 -0.000 0.000 0.290 52 S C 0.103 174.693 174.600 -0.018 0.000 1.047 52 S CA 0.164 58.405 58.200 0.068 0.000 0.851 52 S CB 0.605 63.875 63.200 0.116 0.000 1.058 52 S HN 0.939 nan 8.310 nan 0.000 0.451 53 T N 3.281 117.844 114.554 0.015 0.000 3.272 53 T HA 0.245 4.595 4.350 -0.000 0.000 0.247 53 T C 1.729 176.430 174.700 0.002 0.000 0.990 53 T CA 0.144 62.239 62.100 -0.008 0.000 1.213 53 T CB -0.272 68.606 68.868 0.017 0.000 1.124 53 T HN 0.544 nan 8.240 nan 0.000 0.401 54 R N 1.119 121.652 120.500 0.054 0.000 2.070 54 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 54 R C 2.655 179.008 176.300 0.087 0.000 1.138 54 R CA 2.046 58.186 56.100 0.068 0.000 0.936 54 R CB -0.773 29.588 30.300 0.102 0.000 0.839 54 R HN 0.265 nan 8.270 nan 0.000 0.429 55 T N 0.450 115.106 114.554 0.171 0.000 2.652 55 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 55 T C 1.789 176.662 174.700 0.289 0.000 1.039 55 T CA 1.668 63.949 62.100 0.302 0.000 1.153 55 T CB -0.220 68.950 68.868 0.503 0.000 0.863 55 T HN 0.279 nan 8.240 nan 0.000 0.428 56 R N 0.543 121.002 120.500 -0.068 0.000 2.062 56 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 56 R C 2.492 178.731 176.300 -0.101 0.000 1.136 56 R CA 1.121 56.967 56.100 -0.424 0.000 0.948 56 R CB -0.439 29.171 30.300 -1.151 0.000 0.845 56 R HN 0.337 nan 8.270 nan 0.000 0.430 57 L N 0.834 122.003 121.223 -0.090 0.000 2.042 57 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 57 L C 2.734 179.613 176.870 0.015 0.000 1.076 57 L CA 1.746 56.567 54.840 -0.030 0.000 0.749 57 L CB -0.613 41.424 42.059 -0.037 0.000 0.893 57 L HN 0.417 nan 8.230 nan 0.000 0.432 58 S N -0.424 115.284 115.700 0.014 0.000 2.368 58 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 58 S C 1.952 176.552 174.600 -0.000 0.000 1.029 58 S CA 0.776 58.957 58.200 -0.031 0.000 0.988 58 S CB -0.761 62.389 63.200 -0.083 0.000 0.838 58 S HN 0.206 nan 8.310 nan 0.000 0.462 59 F N 2.548 122.506 119.950 0.012 0.000 2.075 59 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 59 F C 2.687 178.478 175.800 -0.016 0.000 1.113 59 F CA 1.590 59.606 58.000 0.027 0.000 1.218 59 F CB -0.707 38.355 39.000 0.104 0.000 0.984 59 F HN 0.278 nan 8.300 nan 0.000 0.472 60 E N -1.054 119.266 120.200 0.201 0.000 2.085 60 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 60 E C 2.098 178.733 176.600 0.058 0.000 0.994 60 E CA 1.839 58.276 56.400 0.061 0.000 0.801 60 E CB -0.378 29.357 29.700 0.058 0.000 0.743 60 E HN 0.337 nan 8.360 nan 0.000 0.453 61 T N 0.576 115.193 114.554 0.106 0.000 2.746 61 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 61 T C 2.125 176.861 174.700 0.060 0.000 1.039 61 T CA 1.331 63.501 62.100 0.115 0.000 1.142 61 T CB -0.176 68.712 68.868 0.033 0.000 0.866 61 T HN 0.052 nan 8.240 nan 0.000 0.444 62 S N 1.197 116.904 115.700 0.012 0.000 2.382 62 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 62 S C 2.080 176.690 174.600 0.016 0.000 1.027 62 S CA 1.129 59.324 58.200 -0.009 0.000 0.991 62 S CB -0.370 62.805 63.200 -0.042 0.000 0.823 62 S HN 0.438 nan 8.310 nan 0.000 0.469 63 M N 0.499 120.095 119.600 -0.007 0.000 2.086 63 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 63 M C 2.072 178.301 176.300 -0.117 0.000 1.067 63 M CA 1.330 56.581 55.300 -0.082 0.000 1.116 63 M CB -0.587 31.903 32.600 -0.184 0.000 1.348 63 M HN 0.309 nan 8.290 nan 0.000 0.407 64 H N -0.015 119.073 119.070 0.030 0.000 2.423 64 H HA 0.006 4.562 4.556 -0.000 0.000 0.297 64 H C 2.191 177.525 175.328 0.010 0.000 1.075 64 H CA 1.096 57.153 56.048 0.014 0.000 1.342 64 H CB -0.238 29.528 29.762 0.006 0.000 1.395 64 H HN 0.249 nan 8.280 nan 0.000 0.530 65 R N 0.682 121.251 120.500 0.114 0.000 2.148 65 R HA 0.003 4.343 4.340 -0.000 0.000 0.227 65 R C 2.108 178.441 176.300 0.056 0.000 1.103 65 R CA 0.369 56.513 56.100 0.073 0.000 0.983 65 R CB -0.400 29.930 30.300 0.050 0.000 0.874 65 R HN 0.344 nan 8.270 nan 0.000 0.451 66 L N -0.561 120.689 121.223 0.045 0.000 2.607 66 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 66 L C 0.925 177.809 176.870 0.023 0.000 1.123 66 L CA 0.410 55.270 54.840 0.034 0.000 0.890 66 L CB 0.123 42.203 42.059 0.034 0.000 1.103 66 L HN 0.328 nan 8.230 nan 0.000 0.468 67 G N 0.354 109.174 108.800 0.032 0.000 2.143 67 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 67 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 67 G C 0.329 175.233 174.900 0.007 0.000 0.981 67 G CA 0.136 45.248 45.100 0.020 0.000 0.665 67 G HN 0.487 nan 8.290 nan 0.000 0.528 68 A N -0.452 122.367 122.820 -0.002 0.000 2.252 68 A HA 0.889 5.209 4.320 -0.000 0.000 0.305 68 A C 0.694 178.264 177.584 -0.024 0.000 1.097 68 A CA 0.600 52.628 52.037 -0.014 0.000 0.849 68 A CB 0.950 19.936 19.000 -0.024 0.000 1.142 68 A HN 0.940 nan 8.150 nan 0.000 0.499 69 S N -1.243 114.453 115.700 -0.007 0.000 2.651 69 S HA 0.608 5.078 4.470 -0.000 0.000 0.291 69 S C -0.615 173.960 174.600 -0.041 0.000 1.141 69 S CA -0.464 57.745 58.200 0.015 0.000 1.027 69 S CB 1.454 64.683 63.200 0.048 0.000 1.043 69 S HN 0.592 nan 8.310 nan 0.000 0.530 70 V N 2.196 122.099 119.914 -0.020 0.000 2.540 70 V HA 0.706 4.826 4.120 -0.000 0.000 0.302 70 V C -0.445 175.655 176.094 0.011 0.000 1.035 70 V CA -0.620 61.657 62.300 -0.039 0.000 0.873 70 V CB 1.658 33.431 31.823 -0.083 0.000 0.992 70 V HN 0.617 nan 8.190 nan 0.000 0.428 71 V N 3.637 123.549 119.914 -0.003 0.000 2.962 71 V HA 1.084 5.204 4.120 -0.000 0.000 0.313 71 V C 0.148 176.231 176.094 -0.019 0.000 1.099 71 V CA 0.707 63.013 62.300 0.010 0.000 0.971 71 V CB 1.844 33.682 31.823 0.024 0.000 1.028 71 V HN 1.371 nan 8.190 nan 0.000 0.430 72 G N 3.745 112.541 108.800 -0.005 0.000 2.373 72 G HA2 0.434 4.394 3.960 -0.000 0.000 0.250 72 G HA3 0.434 4.394 3.960 -0.000 0.000 0.250 72 G C -1.442 173.462 174.900 0.008 0.000 1.304 72 G CA 0.056 45.087 45.100 -0.116 0.000 0.948 72 G HN 1.948 nan 8.290 nan 0.000 0.474 73 F N -1.607 118.332 119.950 -0.018 0.000 2.688 73 F HA 0.709 5.236 4.527 -0.000 0.000 0.308 73 F C 0.460 176.238 175.800 -0.036 0.000 1.117 73 F CA -0.297 57.672 58.000 -0.052 0.000 0.976 73 F CB 1.399 40.337 39.000 -0.103 0.000 1.291 73 F HN 0.863 nan 8.300 nan 0.000 0.439 74 S N -0.977 114.835 115.700 0.187 0.000 2.554 74 S HA 0.359 4.829 4.470 -0.000 0.000 0.226 74 S C -0.595 174.101 174.600 0.160 0.000 0.980 74 S CA 0.343 58.612 58.200 0.115 0.000 0.939 74 S CB -0.328 62.869 63.200 -0.005 0.000 0.832 74 S HN 0.829 nan 8.310 nan 0.000 0.486 75 D N 0.589 121.106 120.400 0.195 0.000 2.937 75 D HA 0.334 4.974 4.640 -0.000 0.000 0.215 75 D C 0.526 176.777 176.300 -0.082 0.000 1.274 75 D CA -0.160 53.883 54.000 0.073 0.000 0.869 75 D CB 1.674 42.492 40.800 0.030 0.000 1.675 75 D HN -0.017 nan 8.370 nan 0.000 0.538 76 S N 2.032 117.643 115.700 -0.147 0.000 2.562 76 S HA 0.133 4.603 4.470 -0.000 0.000 0.221 76 S C 2.001 176.476 174.600 -0.207 0.000 0.975 76 S CA 0.481 58.482 58.200 -0.332 0.000 0.918 76 S CB 0.004 63.166 63.200 -0.062 0.000 0.772 76 S HN 0.538 nan 8.310 nan 0.000 0.531 77 A N 2.886 125.639 122.820 -0.111 0.000 2.032 77 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 77 A C 1.817 179.344 177.584 -0.096 0.000 1.165 77 A CA 1.511 53.503 52.037 -0.075 0.000 0.645 77 A CB -0.475 18.500 19.000 -0.042 0.000 0.807 77 A HN 0.608 nan 8.150 nan 0.000 0.453 78 N N -0.272 118.344 118.700 -0.139 0.000 2.234 78 N HA 0.052 4.792 4.740 -0.000 0.000 0.227 78 N C 0.094 175.500 175.510 -0.173 0.000 1.151 78 N CA 0.749 53.725 53.050 -0.123 0.000 0.865 78 N CB 0.497 38.934 38.487 -0.084 0.000 1.066 78 N HN 0.642 nan 8.380 nan 0.000 0.515 79 T N -2.957 111.436 114.554 -0.269 0.000 2.881 79 T HA 0.305 4.655 4.350 -0.000 0.000 0.278 79 T C 1.431 176.041 174.700 -0.150 0.000 0.982 79 T CA -0.450 61.470 62.100 -0.300 0.000 0.989 79 T CB 1.708 70.237 68.868 -0.565 0.000 1.058 79 T HN -0.209 nan 8.240 nan 0.000 0.529 80 S N -0.009 115.635 115.700 -0.094 0.000 2.423 80 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 80 S C 1.835 176.413 174.600 -0.036 0.000 1.014 80 S CA 0.795 58.968 58.200 -0.046 0.000 0.965 80 S CB -0.705 62.484 63.200 -0.018 0.000 0.785 80 S HN 0.655 nan 8.310 nan 0.000 0.495 81 L N 1.125 122.329 121.223 -0.033 0.000 2.201 81 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 81 L C 2.058 178.927 176.870 -0.002 0.000 1.105 81 L CA 1.401 56.243 54.840 0.003 0.000 0.775 81 L CB -0.601 41.499 42.059 0.068 0.000 0.913 81 L HN 0.372 nan 8.230 nan 0.000 0.440 82 G N -0.910 107.868 108.800 -0.037 0.000 2.494 82 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 82 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 82 G C 1.559 176.440 174.900 -0.031 0.000 1.140 82 G CA 0.162 45.242 45.100 -0.033 0.000 0.801 82 G HN 0.177 nan 8.290 nan 0.000 0.536 83 K N -0.076 120.302 120.400 -0.037 0.000 2.424 83 K HA 0.186 4.506 4.320 -0.000 0.000 0.198 83 K C 1.704 178.292 176.600 -0.020 0.000 1.190 83 K CA 0.280 56.550 56.287 -0.028 0.000 0.935 83 K CB 0.475 32.955 32.500 -0.033 0.000 1.087 83 K HN 0.170 nan 8.250 nan 0.000 0.524 84 K N 0.219 120.606 120.400 -0.020 0.000 2.358 84 K HA 0.139 4.459 4.320 -0.000 0.000 0.197 84 K C 0.377 176.969 176.600 -0.013 0.000 1.025 84 K CA 0.456 56.733 56.287 -0.015 0.000 1.104 84 K CB 0.830 33.321 32.500 -0.014 0.000 0.855 84 K HN 0.241 nan 8.250 nan 0.000 0.531 85 G N 2.955 111.747 108.800 -0.013 0.000 2.225 85 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 85 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 85 G C -0.345 174.545 174.900 -0.016 0.000 1.060 85 G CA 0.215 45.308 45.100 -0.012 0.000 0.833 85 G HN 0.461 nan 8.290 nan 0.000 0.498 86 E N 0.730 120.921 120.200 -0.015 0.000 2.343 86 E HA 0.543 4.893 4.350 -0.000 0.000 0.269 86 E C 1.310 177.891 176.600 -0.031 0.000 1.047 86 E CA 0.029 56.415 56.400 -0.023 0.000 0.874 86 E CB 0.544 30.234 29.700 -0.016 0.000 1.033 86 E HN 0.431 nan 8.360 nan 0.000 0.409 87 T N 1.592 116.107 114.554 -0.066 0.000 2.868 87 T HA 0.033 4.383 4.350 -0.000 0.000 0.292 87 T C 1.116 175.741 174.700 -0.124 0.000 1.028 87 T CA -0.730 61.308 62.100 -0.104 0.000 1.059 87 T CB 0.922 69.696 68.868 -0.157 0.000 0.991 87 T HN 0.526 nan 8.240 nan 0.000 0.531 88 L N 2.023 123.150 121.223 -0.160 0.000 2.083 88 L HA 0.124 4.464 4.340 -0.000 0.000 0.209 88 L C 2.695 179.406 176.870 -0.265 0.000 1.083 88 L CA 2.240 56.968 54.840 -0.187 0.000 0.752 88 L CB -1.572 40.301 42.059 -0.311 0.000 0.899 88 L HN 0.946 nan 8.230 nan 0.000 0.433 89 A N -0.409 122.143 122.820 -0.447 0.000 1.849 89 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 89 A C 2.059 179.278 177.584 -0.609 0.000 1.202 89 A CA 2.166 53.651 52.037 -0.919 0.000 0.629 89 A CB -1.141 17.047 19.000 -1.354 0.000 0.834 89 A HN 0.519 nan 8.150 nan 0.000 0.447 90 D N -0.808 119.363 120.400 -0.381 0.000 2.123 90 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 90 D C 2.076 178.310 176.300 -0.110 0.000 0.992 90 D CA 1.817 55.699 54.000 -0.196 0.000 0.833 90 D CB -0.717 40.009 40.800 -0.123 0.000 0.954 90 D HN 0.447 nan 8.370 nan 0.000 0.455 91 T N 1.093 115.602 114.554 -0.075 0.000 2.684 91 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 91 T C 1.909 176.628 174.700 0.031 0.000 1.036 91 T CA 0.571 62.687 62.100 0.026 0.000 1.148 91 T CB -0.030 68.915 68.868 0.129 0.000 0.863 91 T HN 0.106 nan 8.240 nan 0.000 0.436 92 I N 1.355 121.922 120.570 -0.005 0.000 2.394 92 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 92 I C 2.583 178.707 176.117 0.012 0.000 1.136 92 I CA 0.973 62.288 61.300 0.024 0.000 1.425 92 I CB -1.368 36.654 38.000 0.036 0.000 1.079 92 I HN 0.177 nan 8.210 nan 0.000 0.425 93 S N 1.022 116.719 115.700 -0.005 0.000 2.370 93 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 93 S C 2.137 176.690 174.600 -0.078 0.000 1.033 93 S CA 1.769 59.976 58.200 0.011 0.000 1.011 93 S CB -0.287 62.924 63.200 0.020 0.000 0.852 93 S HN 0.481 nan 8.310 nan 0.000 0.457 94 V N -0.229 119.607 119.914 -0.129 0.000 2.535 94 V HA 0.117 4.237 4.120 -0.000 0.000 0.246 94 V C 1.874 177.601 176.094 -0.612 0.000 1.045 94 V CA 0.970 63.093 62.300 -0.295 0.000 1.058 94 V CB -0.873 30.841 31.823 -0.183 0.000 0.689 94 V HN 0.414 nan 8.190 nan 0.000 0.461 95 I N 2.693 123.074 120.570 -0.316 0.000 2.361 95 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 95 I C 2.683 178.689 176.117 -0.185 0.000 1.133 95 I CA 1.842 63.014 61.300 -0.213 0.000 1.413 95 I CB -0.388 37.651 38.000 0.064 0.000 1.073 95 I HN 0.554 nan 8.210 nan 0.000 0.424 96 S N -0.511 115.104 115.700 -0.142 0.000 2.555 96 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 96 S C 1.760 176.306 174.600 -0.091 0.000 0.978 96 S CA 1.050 59.209 58.200 -0.068 0.000 0.934 96 S CB -0.814 62.374 63.200 -0.020 0.000 0.766 96 S HN 0.590 nan 8.310 nan 0.000 0.533 97 T N -2.609 111.812 114.554 -0.221 0.000 3.086 97 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 97 T C 1.032 175.745 174.700 0.021 0.000 1.074 97 T CA -0.211 61.810 62.100 -0.131 0.000 0.988 97 T CB -0.363 68.404 68.868 -0.169 0.000 0.988 97 T HN 0.397 nan 8.240 nan 0.000 0.530 98 Y N 1.840 122.159 120.300 0.031 0.000 2.500 98 Y HA 0.461 5.011 4.550 -0.000 0.000 0.284 98 Y C 1.382 177.297 175.900 0.024 0.000 1.118 98 Y CA -0.983 57.134 58.100 0.028 0.000 1.241 98 Y CB -0.353 38.127 38.460 0.033 0.000 1.171 98 Y HN 0.288 nan 8.280 nan 0.000 0.540 99 V N -2.433 117.585 119.914 0.175 0.000 3.177 99 V HA 0.460 4.580 4.120 -0.000 0.000 0.319 99 V C 0.445 176.572 176.094 0.055 0.000 1.125 99 V CA -0.747 61.613 62.300 0.100 0.000 1.029 99 V CB 1.993 33.865 31.823 0.082 0.000 1.119 99 V HN 0.049 nan 8.190 nan 0.000 0.452 100 D N 0.853 121.276 120.400 0.038 0.000 2.327 100 D HA 0.427 5.066 4.640 -0.000 0.000 0.205 100 D C 0.582 176.881 176.300 -0.001 0.000 0.989 100 D CA 1.517 55.529 54.000 0.020 0.000 0.873 100 D CB 1.262 42.080 40.800 0.029 0.000 0.955 100 D HN 0.947 nan 8.370 nan 0.000 0.515 101 A N 0.470 123.289 122.820 -0.002 0.000 2.589 101 A HA 0.597 4.917 4.320 -0.000 0.000 0.296 101 A C -1.510 176.056 177.584 -0.030 0.000 1.062 101 A CA -0.597 51.430 52.037 -0.017 0.000 0.686 101 A CB 1.265 20.253 19.000 -0.021 0.000 1.282 101 A HN 0.008 nan 8.150 nan 0.000 0.404 102 I N 1.909 122.457 120.570 -0.036 0.000 2.410 102 I HA 0.396 4.566 4.170 -0.000 0.000 0.286 102 I C -0.788 175.252 176.117 -0.128 0.000 1.009 102 I CA -0.926 60.336 61.300 -0.064 0.000 1.111 102 I CB 1.856 39.841 38.000 -0.024 0.000 1.262 102 I HN 0.330 nan 8.210 nan 0.000 0.443 103 V N 7.592 127.375 119.914 -0.220 0.000 2.370 103 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 103 V C -0.039 175.852 176.094 -0.338 0.000 1.029 103 V CA -0.332 61.748 62.300 -0.367 0.000 0.870 103 V CB 1.564 33.002 31.823 -0.643 0.000 0.984 103 V HN 0.704 nan 8.190 nan 0.000 0.451 104 M N 6.259 125.655 119.600 -0.340 0.000 2.446 104 M HA 0.639 5.119 4.480 -0.000 0.000 0.294 104 M C -1.173 174.876 176.300 -0.419 0.000 1.158 104 M CA -0.735 54.362 55.300 -0.339 0.000 0.899 104 M CB 2.329 34.883 32.600 -0.076 0.000 1.687 104 M HN 0.651 nan 8.290 nan 0.000 0.455 105 R N 2.586 122.763 120.500 -0.537 0.000 2.534 105 R HA 0.571 4.910 4.340 -0.000 0.000 0.301 105 R C -2.024 174.308 176.300 0.053 0.000 0.961 105 R CA -0.369 55.528 56.100 -0.338 0.000 0.871 105 R CB 1.511 31.500 30.300 -0.519 0.000 1.170 105 R HN 0.935 nan 8.270 nan 0.000 0.446 106 H N 3.563 122.598 119.070 -0.059 0.000 2.961 106 H HA 0.368 4.923 4.556 -0.000 0.000 0.371 106 H C -2.187 173.127 175.328 -0.024 0.000 1.190 106 H CA -1.929 54.090 56.048 -0.050 0.000 1.138 106 H CB 2.823 32.444 29.762 -0.236 0.000 1.816 106 H HN 0.395 nan 8.280 nan 0.000 0.551 107 P HA -0.040 nan 4.420 nan 0.000 0.222 107 P C -0.434 176.888 177.300 0.037 0.000 1.153 107 P CA 0.808 63.843 63.100 -0.109 0.000 0.798 107 P CB 0.410 32.001 31.700 -0.182 0.000 0.796 108 Q N 0.132 120.074 119.800 0.236 0.000 2.235 108 Q HA 0.266 4.606 4.340 -0.000 0.000 0.250 108 Q C -0.235 175.834 176.000 0.116 0.000 0.909 108 Q CA -0.202 55.714 55.803 0.188 0.000 0.910 108 Q CB 0.370 29.224 28.738 0.193 0.000 1.223 108 Q HN 0.009 nan 8.270 nan 0.000 0.432 109 E N 0.089 120.325 120.200 0.060 0.000 2.373 109 E HA 0.431 4.780 4.350 -0.000 0.000 0.267 109 E C 0.764 177.353 176.600 -0.019 0.000 1.032 109 E CA 1.070 57.487 56.400 0.029 0.000 0.889 109 E CB 0.582 30.299 29.700 0.028 0.000 0.984 109 E HN 0.739 nan 8.360 nan 0.000 0.425 110 G N 1.769 110.545 108.800 -0.041 0.000 2.199 110 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.254 110 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.254 110 G C 1.180 176.007 174.900 -0.121 0.000 0.982 110 G CA 0.629 45.685 45.100 -0.074 0.000 0.632 110 G HN 0.669 nan 8.290 nan 0.000 0.529 111 A N 0.415 123.133 122.820 -0.169 0.000 1.940 111 A HA 0.348 4.668 4.320 -0.000 0.000 0.219 111 A C 2.800 180.234 177.584 -0.250 0.000 1.176 111 A CA 2.809 54.645 52.037 -0.335 0.000 0.631 111 A CB -0.777 17.850 19.000 -0.620 0.000 0.814 111 A HN 1.810 nan 8.150 nan 0.000 0.446 112 A N -0.497 122.227 122.820 -0.161 0.000 1.929 112 A HA -0.043 4.276 4.320 -0.000 0.000 0.216 112 A C 2.153 179.654 177.584 -0.139 0.000 1.176 112 A CA 1.831 53.789 52.037 -0.132 0.000 0.628 112 A CB -0.377 18.571 19.000 -0.086 0.000 0.816 112 A HN 0.459 nan 8.150 nan 0.000 0.444 113 R N 0.031 120.458 120.500 -0.122 0.000 2.073 113 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 113 R C 1.979 178.202 176.300 -0.128 0.000 1.134 113 R CA 1.805 57.830 56.100 -0.126 0.000 0.952 113 R CB -0.894 29.349 30.300 -0.095 0.000 0.850 113 R HN 0.493 nan 8.270 nan 0.000 0.433 114 L N -0.146 121.019 121.223 -0.095 0.000 2.042 114 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 114 L C 2.169 179.068 176.870 0.050 0.000 1.076 114 L CA 1.875 56.704 54.840 -0.019 0.000 0.749 114 L CB -0.561 41.479 42.059 -0.032 0.000 0.893 114 L HN 0.339 nan 8.230 nan 0.000 0.432 115 A N -0.245 122.552 122.820 -0.038 0.000 1.892 115 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 115 A C 2.381 179.940 177.584 -0.042 0.000 1.188 115 A CA 2.606 54.639 52.037 -0.006 0.000 0.631 115 A CB -1.508 17.446 19.000 -0.078 0.000 0.822 115 A HN 0.656 nan 8.150 nan 0.000 0.447 116 T N -1.562 112.857 114.554 -0.226 0.000 2.869 116 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 116 T C 1.235 175.790 174.700 -0.242 0.000 1.082 116 T CA 1.722 63.552 62.100 -0.450 0.000 1.123 116 T CB -0.533 67.816 68.868 -0.866 0.000 0.856 116 T HN 0.681 nan 8.240 nan 0.000 0.499 117 E N -0.401 119.670 120.200 -0.214 0.000 2.489 117 E HA 0.181 4.531 4.350 -0.000 0.000 0.193 117 E C 0.249 176.428 176.600 -0.701 0.000 1.057 117 E CA 0.235 56.396 56.400 -0.397 0.000 0.866 117 E CB 0.028 29.465 29.700 -0.438 0.000 0.916 117 E HN 0.649 nan 8.360 nan 0.000 0.500 118 F N -1.014 118.892 119.950 -0.073 0.000 2.856 118 F HA 0.077 4.604 4.527 -0.000 0.000 0.338 118 F C 1.711 177.486 175.800 -0.043 0.000 1.100 118 F CA -0.131 57.836 58.000 -0.055 0.000 1.150 118 F CB 0.845 39.808 39.000 -0.063 0.000 1.101 118 F HN -0.070 nan 8.300 nan 0.000 0.548 119 S N -1.032 114.716 115.700 0.080 0.000 2.575 119 S HA 0.472 4.942 4.470 -0.000 0.000 0.215 119 S C 1.557 176.186 174.600 0.048 0.000 0.966 119 S CA 0.315 58.556 58.200 0.068 0.000 0.911 119 S CB -0.364 62.886 63.200 0.083 0.000 0.780 119 S HN 0.516 nan 8.310 nan 0.000 0.514 120 G N 3.344 112.159 108.800 0.026 0.000 2.611 120 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.301 120 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.301 120 G C 0.289 175.198 174.900 0.015 0.000 1.233 120 G CA 0.348 45.453 45.100 0.009 0.000 0.993 120 G HN 0.479 nan 8.290 nan 0.000 0.553 121 N N 0.750 119.444 118.700 -0.010 0.000 2.421 121 N HA 0.162 4.902 4.740 -0.000 0.000 0.201 121 N C 0.242 175.716 175.510 -0.060 0.000 1.198 121 N CA 0.586 53.610 53.050 -0.044 0.000 0.838 121 N CB 0.414 38.874 38.487 -0.044 0.000 1.011 121 N HN 0.362 nan 8.380 nan 0.000 0.463 122 V N 3.912 123.820 119.914 -0.011 0.000 2.364 122 V HA 0.219 4.339 4.120 -0.000 0.000 0.272 122 V C -1.958 174.154 176.094 0.031 0.000 1.036 122 V CA -1.687 60.610 62.300 -0.005 0.000 0.880 122 V CB 1.522 33.356 31.823 0.019 0.000 0.991 122 V HN 0.016 nan 8.190 nan 0.000 0.460 123 P HA 0.142 nan 4.420 nan 0.000 0.271 123 P C -0.668 176.713 177.300 0.135 0.000 1.216 123 P CA 0.099 63.165 63.100 -0.057 0.000 0.771 123 P CB 1.273 32.879 31.700 -0.157 0.000 0.864 124 V N 4.875 125.020 119.914 0.386 0.000 2.398 124 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 124 V C 0.233 176.385 176.094 0.097 0.000 1.026 124 V CA -0.577 61.811 62.300 0.148 0.000 0.868 124 V CB 1.302 33.137 31.823 0.019 0.000 0.982 124 V HN 0.332 nan 8.190 nan 0.000 0.443 125 L N 4.500 125.729 121.223 0.009 0.000 2.294 125 L HA 0.445 4.785 4.340 -0.000 0.000 0.283 125 L C 0.181 177.039 176.870 -0.020 0.000 1.015 125 L CA -0.257 54.596 54.840 0.023 0.000 0.831 125 L CB 1.125 43.189 42.059 0.008 0.000 1.217 125 L HN 0.600 nan 8.230 nan 0.000 0.420 126 N N 2.453 121.170 118.700 0.027 0.000 2.406 126 N HA 0.186 4.926 4.740 -0.000 0.000 0.265 126 N C 0.700 176.235 175.510 0.042 0.000 1.203 126 N CA 0.267 53.318 53.050 0.000 0.000 0.945 126 N CB 1.316 39.815 38.487 0.020 0.000 1.165 126 N HN 0.677 nan 8.380 nan 0.000 0.485 127 A N 2.642 125.425 122.820 -0.063 0.000 2.278 127 A HA 0.457 4.777 4.320 -0.000 0.000 0.212 127 A C 0.770 178.230 177.584 -0.206 0.000 1.213 127 A CA 0.375 52.404 52.037 -0.014 0.000 0.840 127 A CB -0.751 18.133 19.000 -0.193 0.000 0.866 127 A HN 0.924 nan 8.150 nan 0.000 0.489 128 G N 0.761 109.447 108.800 -0.190 0.000 2.873 128 G HA2 0.308 4.268 3.960 -0.000 0.000 0.507 128 G HA3 0.308 4.268 3.960 -0.000 0.000 0.507 128 G C -1.457 173.391 174.900 -0.088 0.000 1.440 128 G CA -0.258 44.699 45.100 -0.239 0.000 1.016 128 G HN 0.479 nan 8.290 nan 0.000 0.615 129 D N 1.955 122.343 120.400 -0.020 0.000 2.446 129 D HA 0.575 5.215 4.640 -0.000 0.000 0.251 129 D C 1.159 177.494 176.300 0.057 0.000 1.137 129 D CA 0.483 54.496 54.000 0.023 0.000 0.890 129 D CB 0.742 41.542 40.800 0.000 0.000 1.071 129 D HN 1.867 nan 8.370 nan 0.000 0.528 130 G N 2.994 111.834 108.800 0.068 0.000 2.574 130 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.286 130 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.286 130 G C 0.626 175.596 174.900 0.118 0.000 1.212 130 G CA 0.658 45.811 45.100 0.088 0.000 0.979 130 G HN 1.181 nan 8.290 nan 0.000 0.557 131 S N 0.452 116.258 115.700 0.177 0.000 2.583 131 S HA 0.267 4.736 4.470 -0.000 0.000 0.239 131 S C 1.043 175.829 174.600 0.310 0.000 0.966 131 S CA 0.852 59.204 58.200 0.252 0.000 0.973 131 S CB 0.073 63.510 63.200 0.395 0.000 0.794 131 S HN 0.851 nan 8.310 nan 0.000 0.463 132 N N 0.825 119.656 118.700 0.219 0.000 2.297 132 N HA 0.049 4.789 4.740 -0.000 0.000 0.204 132 N C -0.034 175.631 175.510 0.259 0.000 1.036 132 N CA 0.264 53.443 53.050 0.215 0.000 0.991 132 N CB 0.301 38.841 38.487 0.088 0.000 1.198 132 N HN 0.263 nan 8.380 nan 0.000 0.515 133 Q N -0.338 119.562 119.800 0.166 0.000 2.351 133 Q HA 0.215 4.555 4.340 -0.000 0.000 0.273 133 Q C -1.211 174.909 176.000 0.200 0.000 1.077 133 Q CA -0.301 55.609 55.803 0.179 0.000 0.843 133 Q CB 1.756 30.571 28.738 0.128 0.000 1.367 133 Q HN 0.511 nan 8.270 nan 0.000 0.449 134 H N 1.277 120.414 119.070 0.112 0.000 2.696 134 H HA 0.252 4.808 4.556 -0.000 0.000 0.221 134 H C -2.213 173.187 175.328 0.121 0.000 1.399 134 H CA -2.017 54.102 56.048 0.118 0.000 1.408 134 H CB 0.598 30.431 29.762 0.118 0.000 1.853 134 H HN 0.244 nan 8.280 nan 0.000 0.546 135 P HA -0.181 nan 4.420 nan 0.000 0.215 135 P C 1.686 179.094 177.300 0.180 0.000 1.157 135 P CA 2.634 65.855 63.100 0.201 0.000 0.874 135 P CB 0.117 31.925 31.700 0.180 0.000 0.790 136 T N -3.634 111.067 114.554 0.244 0.000 3.035 136 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 136 T C 1.960 176.684 174.700 0.041 0.000 1.109 136 T CA 0.976 63.168 62.100 0.154 0.000 1.119 136 T CB -0.675 68.309 68.868 0.193 0.000 0.900 136 T HN 0.007 nan 8.240 nan 0.000 0.503 137 Q N 1.395 121.143 119.800 -0.087 0.000 2.049 137 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 137 Q C 2.383 178.354 176.000 -0.049 0.000 0.971 137 Q CA 2.090 57.734 55.803 -0.265 0.000 0.833 137 Q CB -0.983 27.266 28.738 -0.816 0.000 0.896 137 Q HN 0.507 nan 8.270 nan 0.000 0.434 138 T N 1.213 115.764 114.554 -0.006 0.000 2.720 138 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 138 T C 1.690 176.439 174.700 0.081 0.000 1.037 138 T CA 1.434 63.561 62.100 0.045 0.000 1.144 138 T CB -0.333 68.573 68.868 0.063 0.000 0.864 138 T HN 0.227 nan 8.240 nan 0.000 0.444 139 L N 0.785 122.060 121.223 0.087 0.000 1.990 139 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 139 L C 2.524 179.474 176.870 0.133 0.000 1.072 139 L CA 1.493 56.395 54.840 0.104 0.000 0.755 139 L CB -0.806 41.298 42.059 0.076 0.000 0.889 139 L HN 0.353 nan 8.230 nan 0.000 0.432 140 L N -2.644 118.642 121.223 0.105 0.000 2.141 140 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 140 L C 1.924 178.934 176.870 0.233 0.000 1.094 140 L CA 1.608 56.549 54.840 0.167 0.000 0.763 140 L CB -0.878 41.238 42.059 0.095 0.000 0.908 140 L HN 0.068 nan 8.230 nan 0.000 0.437 141 D N 0.875 121.381 120.400 0.177 0.000 2.084 141 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 141 D C 2.381 178.773 176.300 0.154 0.000 0.990 141 D CA 1.919 56.036 54.000 0.195 0.000 0.826 141 D CB -0.320 40.582 40.800 0.171 0.000 0.971 141 D HN 0.416 nan 8.370 nan 0.000 0.453 142 L N -0.107 121.187 121.223 0.118 0.000 2.079 142 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 142 L C 2.442 179.378 176.870 0.110 0.000 1.081 142 L CA 0.752 55.629 54.840 0.061 0.000 0.752 142 L CB -0.419 41.674 42.059 0.057 0.000 0.896 142 L HN -0.027 nan 8.230 nan 0.000 0.433 143 F N 0.915 120.897 119.950 0.053 0.000 2.134 143 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 143 F C 2.495 178.349 175.800 0.089 0.000 1.097 143 F CA 2.002 60.045 58.000 0.072 0.000 1.264 143 F CB -0.478 38.585 39.000 0.105 0.000 1.001 143 F HN -0.069 nan 8.300 nan 0.000 0.479 144 T N 1.315 115.953 114.554 0.139 0.000 2.777 144 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 144 T C 2.178 176.873 174.700 -0.009 0.000 1.040 144 T CA 1.792 63.952 62.100 0.101 0.000 1.141 144 T CB -0.392 68.642 68.868 0.276 0.000 0.868 144 T HN 0.249 nan 8.240 nan 0.000 0.444 145 I N 0.933 121.498 120.570 -0.009 0.000 2.142 145 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 145 I C 2.820 178.854 176.117 -0.137 0.000 1.078 145 I CA 1.352 62.612 61.300 -0.068 0.000 1.343 145 I CB -0.435 37.529 38.000 -0.060 0.000 1.046 145 I HN 0.216 nan 8.210 nan 0.000 0.405 146 Q N 1.605 121.312 119.800 -0.154 0.000 2.112 146 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 146 Q C 1.951 177.826 176.000 -0.208 0.000 0.987 146 Q CA 2.445 58.142 55.803 -0.176 0.000 0.858 146 Q CB -0.176 28.469 28.738 -0.155 0.000 0.905 146 Q HN 0.692 nan 8.270 nan 0.000 0.420 147 E N -1.470 118.555 120.200 -0.291 0.000 2.299 147 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 147 E C 1.442 177.919 176.600 -0.205 0.000 0.998 147 E CA 1.257 57.500 56.400 -0.262 0.000 0.851 147 E CB -0.120 29.365 29.700 -0.359 0.000 0.795 147 E HN 0.473 nan 8.360 nan 0.000 0.492 148 T N -1.804 112.608 114.554 -0.237 0.000 3.054 148 T HA 0.062 4.412 4.350 -0.000 0.000 0.259 148 T C 1.648 176.195 174.700 -0.255 0.000 1.092 148 T CA 0.214 62.115 62.100 -0.332 0.000 1.121 148 T CB 0.320 68.870 68.868 -0.530 0.000 0.912 148 T HN 0.007 nan 8.240 nan 0.000 0.489 149 Q N 0.246 119.931 119.800 -0.191 0.000 2.245 149 Q HA 0.322 4.662 4.340 -0.000 0.000 0.236 149 Q C 1.675 177.606 176.000 -0.115 0.000 0.842 149 Q CA 0.606 56.322 55.803 -0.145 0.000 0.945 149 Q CB 0.695 29.357 28.738 -0.128 0.000 1.122 149 Q HN 0.664 nan 8.270 nan 0.000 0.506 150 G N 3.089 111.817 108.800 -0.119 0.000 2.187 150 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 150 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 150 G C 0.189 175.047 174.900 -0.071 0.000 1.000 150 G CA 1.091 46.136 45.100 -0.090 0.000 0.718 150 G HN 0.385 nan 8.290 nan 0.000 0.519 151 R N -2.027 118.420 120.500 -0.088 0.000 2.733 151 R HA 0.699 5.039 4.340 -0.000 0.000 0.272 151 R C -0.407 175.810 176.300 -0.137 0.000 1.029 151 R CA -1.061 54.994 56.100 -0.075 0.000 0.888 151 R CB 0.512 30.781 30.300 -0.051 0.000 1.251 151 R HN 0.250 nan 8.270 nan 0.000 0.464 152 L N -0.196 120.926 121.223 -0.169 0.000 3.259 152 L HA 0.358 4.697 4.340 -0.000 0.000 0.292 152 L C -0.784 175.955 176.870 -0.219 0.000 1.219 152 L CA -0.116 54.490 54.840 -0.389 0.000 1.035 152 L CB 0.733 42.216 42.059 -0.959 0.000 1.424 152 L HN 0.563 nan 8.230 nan 0.000 0.603 153 D N 0.073 120.452 120.400 -0.036 0.000 2.350 153 D HA 0.268 4.908 4.640 -0.000 0.000 0.238 153 D C -0.028 176.270 176.300 -0.004 0.000 0.989 153 D CA -0.484 53.546 54.000 0.049 0.000 0.921 153 D CB 1.467 42.327 40.800 0.100 0.000 1.297 153 D HN -0.014 nan 8.370 nan 0.000 0.490 154 N N -0.204 118.493 118.700 -0.005 0.000 2.710 154 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 154 N C -0.588 174.909 175.510 -0.021 0.000 1.059 154 N CA 0.187 53.225 53.050 -0.020 0.000 0.720 154 N CB -1.054 37.442 38.487 0.014 0.000 0.983 154 N HN 0.297 nan 8.380 nan 0.000 0.544 155 L N -0.222 120.947 121.223 -0.089 0.000 2.375 155 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 155 L C 0.393 177.181 176.870 -0.136 0.000 1.058 155 L CA -0.703 54.098 54.840 -0.065 0.000 0.803 155 L CB 0.797 42.785 42.059 -0.119 0.000 1.212 155 L HN 0.167 nan 8.230 nan 0.000 0.451 156 H N 0.497 119.509 119.070 -0.096 0.000 2.673 156 H HA 0.427 4.983 4.556 -0.000 0.000 0.293 156 H C -0.949 174.379 175.328 -0.000 0.000 1.065 156 H CA -0.303 55.745 56.048 0.001 0.000 1.236 156 H CB 1.131 30.950 29.762 0.095 0.000 1.389 156 H HN 0.105 nan 8.280 nan 0.000 0.481 157 V N 2.398 122.277 119.914 -0.058 0.000 2.459 157 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 157 V C 0.108 176.312 176.094 0.182 0.000 1.029 157 V CA -0.850 61.443 62.300 -0.012 0.000 0.874 157 V CB 1.528 33.233 31.823 -0.196 0.000 0.985 157 V HN 0.850 nan 8.190 nan 0.000 0.438 158 A N 6.351 129.304 122.820 0.221 0.000 2.331 158 A HA 0.916 5.236 4.320 -0.000 0.000 0.320 158 A C -0.584 177.160 177.584 0.267 0.000 1.138 158 A CA -0.608 51.586 52.037 0.262 0.000 0.790 158 A CB 1.031 20.103 19.000 0.121 0.000 1.206 158 A HN 0.818 nan 8.150 nan 0.000 0.470 159 M N 2.753 122.558 119.600 0.342 0.000 2.243 159 M HA 0.512 4.992 4.480 -0.000 0.000 0.324 159 M C -1.084 175.360 176.300 0.240 0.000 1.031 159 M CA -0.573 54.927 55.300 0.333 0.000 0.949 159 M CB 2.017 34.832 32.600 0.358 0.000 1.615 159 M HN 0.375 nan 8.290 nan 0.000 0.430 160 V N 1.977 121.987 119.914 0.160 0.000 2.735 160 V HA 0.983 5.103 4.120 -0.000 0.000 0.310 160 V C 0.415 176.579 176.094 0.117 0.000 1.061 160 V CA -0.045 62.298 62.300 0.072 0.000 0.913 160 V CB 1.474 33.300 31.823 0.005 0.000 1.005 160 V HN 1.128 nan 8.190 nan 0.000 0.428 161 G N 3.206 112.124 108.800 0.198 0.000 2.460 161 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.207 161 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.207 161 G C -0.636 174.378 174.900 0.191 0.000 1.170 161 G CA 0.032 45.274 45.100 0.237 0.000 1.151 161 G HN 0.787 nan 8.290 nan 0.000 0.575 162 D N 1.878 122.362 120.400 0.141 0.000 2.435 162 D HA 0.399 5.039 4.640 -0.000 0.000 0.230 162 D C 1.784 178.128 176.300 0.073 0.000 1.215 162 D CA -0.156 53.925 54.000 0.134 0.000 0.947 162 D CB 0.018 40.915 40.800 0.162 0.000 1.048 162 D HN 0.395 nan 8.370 nan 0.000 0.512 163 L N 3.015 124.258 121.223 0.034 0.000 2.375 163 L HA 0.025 4.365 4.340 -0.000 0.000 0.215 163 L C 2.365 179.220 176.870 -0.026 0.000 1.108 163 L CA 0.229 55.037 54.840 -0.054 0.000 0.830 163 L CB -0.082 41.893 42.059 -0.139 0.000 0.959 163 L HN 0.301 nan 8.230 nan 0.000 0.457 164 K N 0.566 120.943 120.400 -0.038 0.000 2.001 164 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 164 K C 1.687 178.232 176.600 -0.091 0.000 1.048 164 K CA 1.634 57.839 56.287 -0.138 0.000 0.932 164 K CB -0.068 32.217 32.500 -0.359 0.000 0.715 164 K HN 0.151 nan 8.250 nan 0.000 0.437 165 Y N 0.127 120.498 120.300 0.117 0.000 2.466 165 Y HA 0.245 4.795 4.550 -0.000 0.000 0.272 165 Y C 0.908 176.804 175.900 -0.006 0.000 1.169 165 Y CA 0.022 58.190 58.100 0.113 0.000 1.285 165 Y CB 0.470 38.981 38.460 0.085 0.000 1.078 165 Y HN 0.058 nan 8.280 nan 0.000 0.523 166 G N 1.460 110.218 108.800 -0.071 0.000 2.508 166 G HA2 0.138 4.098 3.960 -0.000 0.000 0.301 166 G HA3 0.138 4.098 3.960 -0.000 0.000 0.301 166 G C 0.942 175.491 174.900 -0.585 0.000 0.965 166 G CA -0.606 44.367 45.100 -0.211 0.000 1.339 166 G HN 0.522 nan 8.290 nan 0.000 0.455 167 R N 1.237 121.621 120.500 -0.194 0.000 2.189 167 R HA -0.119 4.221 4.340 -0.000 0.000 0.223 167 R C 2.077 178.391 176.300 0.024 0.000 1.092 167 R CA 1.594 57.670 56.100 -0.040 0.000 0.989 167 R CB -0.822 29.572 30.300 0.157 0.000 0.876 167 R HN 0.491 nan 8.270 nan 0.000 0.457 168 T N 0.325 114.903 114.554 0.039 0.000 2.674 168 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 168 T C 2.162 176.849 174.700 -0.022 0.000 1.039 168 T CA 1.489 63.637 62.100 0.080 0.000 1.150 168 T CB -0.702 68.272 68.868 0.176 0.000 0.864 168 T HN 0.231 nan 8.240 nan 0.000 0.427 169 V N -0.481 119.370 119.914 -0.105 0.000 2.871 169 V HA -0.030 4.090 4.120 -0.000 0.000 0.256 169 V C 2.534 178.571 176.094 -0.096 0.000 1.082 169 V CA 1.202 63.410 62.300 -0.154 0.000 1.105 169 V CB -1.236 30.507 31.823 -0.134 0.000 0.713 169 V HN 0.407 nan 8.190 nan 0.000 0.473 170 H N 1.538 120.570 119.070 -0.063 0.000 2.321 170 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 170 H C 2.654 177.965 175.328 -0.030 0.000 1.087 170 H CA 1.860 57.863 56.048 -0.074 0.000 1.319 170 H CB -0.670 29.109 29.762 0.029 0.000 1.379 170 H HN 0.524 nan 8.280 nan 0.000 0.501 171 S N 0.528 116.309 115.700 0.135 0.000 2.387 171 S HA -0.064 4.406 4.470 -0.000 0.000 0.226 171 S C 2.220 176.850 174.600 0.050 0.000 1.026 171 S CA 0.589 58.851 58.200 0.103 0.000 0.972 171 S CB -0.217 63.059 63.200 0.125 0.000 0.814 171 S HN 0.137 nan 8.310 nan 0.000 0.477 172 L N 1.949 123.166 121.223 -0.010 0.000 2.093 172 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 172 L C 2.164 179.038 176.870 0.007 0.000 1.085 172 L CA 1.779 56.593 54.840 -0.043 0.000 0.755 172 L CB -1.307 40.622 42.059 -0.217 0.000 0.904 172 L HN 0.186 nan 8.230 nan 0.000 0.435 173 T N -0.722 113.809 114.554 -0.039 0.000 2.777 173 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 173 T C 1.787 176.439 174.700 -0.080 0.000 1.040 173 T CA 1.606 63.639 62.100 -0.112 0.000 1.141 173 T CB -0.146 68.548 68.868 -0.290 0.000 0.868 173 T HN 0.473 nan 8.240 nan 0.000 0.444 174 Q N 0.830 120.607 119.800 -0.037 0.000 2.096 174 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 174 Q C 2.750 178.799 176.000 0.081 0.000 0.982 174 Q CA 1.503 57.309 55.803 0.006 0.000 0.850 174 Q CB -0.364 28.394 28.738 0.034 0.000 0.901 174 Q HN 0.552 nan 8.270 nan 0.000 0.422 175 A N 1.153 124.045 122.820 0.120 0.000 1.858 175 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 175 A C 2.128 179.912 177.584 0.333 0.000 1.190 175 A CA 1.126 53.285 52.037 0.204 0.000 0.617 175 A CB -0.781 18.329 19.000 0.184 0.000 0.827 175 A HN 0.280 nan 8.150 nan 0.000 0.443 176 L N -0.613 120.782 121.223 0.287 0.000 2.127 176 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 176 L C 2.829 179.965 176.870 0.444 0.000 1.089 176 L CA 0.937 55.993 54.840 0.360 0.000 0.757 176 L CB -0.460 41.818 42.059 0.366 0.000 0.899 176 L HN 0.439 nan 8.230 nan 0.000 0.434 177 A N -0.474 122.543 122.820 0.328 0.000 2.248 177 A HA -0.131 4.189 4.320 -0.000 0.000 0.210 177 A C 2.044 179.729 177.584 0.169 0.000 1.174 177 A CA 1.046 53.222 52.037 0.231 0.000 0.750 177 A CB -0.322 18.721 19.000 0.071 0.000 0.780 177 A HN 0.354 nan 8.150 nan 0.000 0.478 178 K N -1.543 118.975 120.400 0.196 0.000 2.367 178 K HA 0.241 4.561 4.320 -0.000 0.000 0.194 178 K C -0.801 175.702 176.600 -0.161 0.000 1.027 178 K CA -0.076 56.215 56.287 0.008 0.000 1.075 178 K CB 0.254 32.728 32.500 -0.043 0.000 0.845 178 K HN 0.444 nan 8.250 nan 0.000 0.529 179 F N 1.082 121.071 119.950 0.065 0.000 2.497 179 F HA 0.225 4.752 4.527 -0.000 0.000 0.331 179 F C 0.440 176.267 175.800 0.044 0.000 1.060 179 F CA -1.213 56.816 58.000 0.048 0.000 0.989 179 F CB 0.896 39.922 39.000 0.043 0.000 1.245 179 F HN -0.156 nan 8.300 nan 0.000 0.486 180 D N -0.037 120.479 120.400 0.193 0.000 2.225 180 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 180 D C 1.019 177.370 176.300 0.084 0.000 1.052 180 D CA 0.415 54.480 54.000 0.108 0.000 0.909 180 D CB 1.319 42.159 40.800 0.067 0.000 1.186 180 D HN 0.774 nan 8.370 nan 0.000 0.431 181 G N 1.588 110.417 108.800 0.049 0.000 2.175 181 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 181 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 181 G C 0.253 175.117 174.900 -0.060 0.000 0.979 181 G CA -0.123 44.979 45.100 0.003 0.000 0.663 181 G HN 0.509 nan 8.290 nan 0.000 0.533 182 N N 0.175 118.843 118.700 -0.054 0.000 2.518 182 N HA 0.381 5.121 4.740 -0.000 0.000 0.266 182 N C 0.312 175.616 175.510 -0.344 0.000 1.196 182 N CA 0.072 52.980 53.050 -0.238 0.000 0.947 182 N CB 0.878 39.202 38.487 -0.271 0.000 1.098 182 N HN 0.480 nan 8.380 nan 0.000 0.450 183 R N 1.687 121.824 120.500 -0.605 0.000 2.494 183 R HA 0.412 4.752 4.340 -0.000 0.000 0.305 183 R C -1.154 174.626 176.300 -0.867 0.000 0.959 183 R CA -0.483 55.249 56.100 -0.614 0.000 0.864 183 R CB 0.734 30.600 30.300 -0.724 0.000 1.159 183 R HN 0.357 nan 8.270 nan 0.000 0.446 184 F N 2.981 122.604 119.950 -0.546 0.000 2.492 184 F HA 0.451 4.978 4.527 -0.000 0.000 0.327 184 F C -0.739 174.493 175.800 -0.947 0.000 1.079 184 F CA -0.638 56.992 58.000 -0.616 0.000 0.967 184 F CB 1.471 40.139 39.000 -0.552 0.000 1.169 184 F HN 0.383 nan 8.300 nan 0.000 0.472 185 Y N 2.173 122.346 120.300 -0.211 0.000 2.329 185 Y HA 0.492 5.042 4.550 -0.000 0.000 0.328 185 Y C -1.201 174.677 175.900 -0.037 0.000 0.992 185 Y CA -1.139 56.908 58.100 -0.089 0.000 1.151 185 Y CB 1.048 39.505 38.460 -0.005 0.000 1.150 185 Y HN 0.287 nan 8.280 nan 0.000 0.450 186 F N 4.389 124.547 119.950 0.346 0.000 2.388 186 F HA 0.531 5.058 4.527 -0.000 0.000 0.358 186 F C -0.114 175.768 175.800 0.137 0.000 1.122 186 F CA -1.773 56.342 58.000 0.191 0.000 1.056 186 F CB 0.864 39.935 39.000 0.119 0.000 1.155 186 F HN 0.301 nan 8.300 nan 0.000 0.461 187 I N 3.880 124.575 120.570 0.207 0.000 2.428 187 I HA 0.682 4.852 4.170 -0.000 0.000 0.279 187 I C -0.251 175.772 176.117 -0.157 0.000 1.040 187 I CA -0.337 60.905 61.300 -0.098 0.000 1.171 187 I CB 0.638 38.425 38.000 -0.356 0.000 1.312 187 I HN 0.669 nan 8.210 nan 0.000 0.470 188 A N 6.595 129.472 122.820 0.094 0.000 2.606 188 A HA 0.864 5.184 4.320 -0.000 0.000 0.293 188 A C -2.917 174.888 177.584 0.368 0.000 1.082 188 A CA -1.441 50.782 52.037 0.310 0.000 0.685 188 A CB 1.371 20.480 19.000 0.180 0.000 1.284 188 A HN 0.311 nan 8.150 nan 0.000 0.408 189 P HA 0.126 nan 4.420 nan 0.000 0.268 189 P C -0.061 177.331 177.300 0.153 0.000 1.208 189 P CA 0.003 63.234 63.100 0.219 0.000 0.777 189 P CB 0.569 32.352 31.700 0.139 0.000 0.875 190 D N 1.414 121.886 120.400 0.120 0.000 2.123 190 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 190 D C 1.810 178.148 176.300 0.063 0.000 0.992 190 D CA 1.934 55.986 54.000 0.087 0.000 0.833 190 D CB -0.576 40.268 40.800 0.073 0.000 0.954 190 D HN 0.381 nan 8.370 nan 0.000 0.455 191 A N 0.037 122.897 122.820 0.068 0.000 2.066 191 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 191 A C 1.776 179.393 177.584 0.055 0.000 1.157 191 A CA 0.563 52.636 52.037 0.060 0.000 0.670 191 A CB -0.200 18.846 19.000 0.075 0.000 0.804 191 A HN 0.233 nan 8.150 nan 0.000 0.453 192 L N -0.112 121.153 121.223 0.071 0.000 3.062 192 L HA 0.371 4.711 4.340 -0.000 0.000 0.255 192 L C 0.766 177.642 176.870 0.011 0.000 1.274 192 L CA -0.530 54.343 54.840 0.055 0.000 1.047 192 L CB -0.068 42.072 42.059 0.135 0.000 1.402 192 L HN 0.304 nan 8.230 nan 0.000 0.550 193 A N 0.599 123.411 122.820 -0.013 0.000 2.448 193 A HA 0.246 4.566 4.320 -0.000 0.000 0.239 193 A C 0.247 177.739 177.584 -0.154 0.000 1.080 193 A CA -0.337 51.671 52.037 -0.048 0.000 0.779 193 A CB 0.220 19.203 19.000 -0.029 0.000 1.026 193 A HN 0.337 nan 8.150 nan 0.000 0.499 194 M N 2.120 121.560 119.600 -0.266 0.000 2.269 194 M HA 0.248 4.728 4.480 -0.000 0.000 0.350 194 M C -2.217 173.824 176.300 -0.431 0.000 1.429 194 M CA -1.591 53.434 55.300 -0.458 0.000 1.063 194 M CB -0.364 31.675 32.600 -0.933 0.000 1.841 194 M HN 0.321 nan 8.290 nan 0.000 0.455 195 P HA -0.056 nan 4.420 nan 0.000 0.264 195 P C -0.217 176.772 177.300 -0.519 0.000 1.179 195 P CA 0.124 62.943 63.100 -0.468 0.000 0.763 195 P CB 0.474 31.772 31.700 -0.670 0.000 0.806 196 Q N 3.128 122.749 119.800 -0.298 0.000 2.124 196 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 196 Q C 1.707 177.570 176.000 -0.228 0.000 0.977 196 Q CA 1.857 57.524 55.803 -0.226 0.000 0.850 196 Q CB -1.031 27.652 28.738 -0.090 0.000 0.901 196 Q HN 0.651 nan 8.270 nan 0.000 0.429 197 Y N -2.017 118.169 120.300 -0.191 0.000 2.403 197 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 197 Y C 1.474 177.255 175.900 -0.198 0.000 1.143 197 Y CA 0.554 58.552 58.100 -0.170 0.000 1.257 197 Y CB -0.271 38.092 38.460 -0.162 0.000 0.984 197 Y HN 0.068 nan 8.280 nan 0.000 0.550 198 I N 0.531 120.613 120.570 -0.814 0.000 2.400 198 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 198 I C 2.358 178.180 176.117 -0.492 0.000 1.109 198 I CA 0.849 61.749 61.300 -0.667 0.000 1.425 198 I CB -0.843 36.665 38.000 -0.821 0.000 1.094 198 I HN 0.382 nan 8.210 nan 0.000 0.425 199 L N 0.436 121.332 121.223 -0.545 0.000 2.017 199 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 199 L C 2.150 178.868 176.870 -0.253 0.000 1.073 199 L CA 1.390 55.884 54.840 -0.577 0.000 0.745 199 L CB -0.746 40.929 42.059 -0.640 0.000 0.894 199 L HN 0.217 nan 8.230 nan 0.000 0.432 200 D N -0.309 120.003 120.400 -0.147 0.000 2.221 200 D HA -0.219 4.421 4.640 -0.000 0.000 0.204 200 D C 2.127 178.409 176.300 -0.030 0.000 0.982 200 D CA 1.069 55.048 54.000 -0.035 0.000 0.857 200 D CB -0.084 40.707 40.800 -0.015 0.000 0.934 200 D HN 0.251 nan 8.370 nan 0.000 0.475 201 M N 0.382 119.933 119.600 -0.081 0.000 2.156 201 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 201 M C 1.990 178.264 176.300 -0.044 0.000 1.067 201 M CA 0.948 56.215 55.300 -0.056 0.000 1.131 201 M CB -0.310 32.242 32.600 -0.080 0.000 1.368 201 M HN -0.005 nan 8.290 nan 0.000 0.416 202 L N 0.018 121.187 121.223 -0.089 0.000 2.056 202 L HA -0.238 4.102 4.340 -0.000 0.000 0.207 202 L C 2.076 179.018 176.870 0.121 0.000 1.078 202 L CA 1.181 56.013 54.840 -0.013 0.000 0.749 202 L CB -0.979 41.014 42.059 -0.110 0.000 0.901 202 L HN 0.236 nan 8.230 nan 0.000 0.433 203 D N -0.158 120.337 120.400 0.158 0.000 2.117 203 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 203 D C 2.018 178.373 176.300 0.090 0.000 0.987 203 D CA 1.141 55.245 54.000 0.173 0.000 0.829 203 D CB -0.039 40.871 40.800 0.184 0.000 0.961 203 D HN 0.258 nan 8.370 nan 0.000 0.460 204 E N 1.382 121.617 120.200 0.059 0.000 2.118 204 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 204 E C 1.323 177.945 176.600 0.037 0.000 0.992 204 E CA 1.349 57.772 56.400 0.037 0.000 0.804 204 E CB 0.015 29.728 29.700 0.022 0.000 0.741 204 E HN 0.123 nan 8.360 nan 0.000 0.458 205 K N -1.036 119.391 120.400 0.044 0.000 2.404 205 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 205 K C 0.529 177.162 176.600 0.055 0.000 1.023 205 K CA 0.436 56.750 56.287 0.045 0.000 1.094 205 K CB 0.404 32.933 32.500 0.047 0.000 0.841 205 K HN 0.273 nan 8.250 nan 0.000 0.523 206 G N 2.463 111.302 108.800 0.064 0.000 2.295 206 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 206 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 206 G C -0.130 174.814 174.900 0.073 0.000 1.055 206 G CA -0.036 45.099 45.100 0.059 0.000 0.922 206 G HN 0.268 nan 8.290 nan 0.000 0.503 207 I N 0.739 121.382 120.570 0.121 0.000 2.354 207 I HA 0.569 4.738 4.170 -0.000 0.000 0.292 207 I C 0.878 177.113 176.117 0.197 0.000 0.989 207 I CA -0.721 60.675 61.300 0.159 0.000 1.188 207 I CB 1.781 39.910 38.000 0.215 0.000 1.342 207 I HN 0.343 nan 8.210 nan 0.000 0.457 208 A N 8.559 131.433 122.820 0.091 0.000 2.409 208 A HA 0.489 4.809 4.320 -0.000 0.000 0.262 208 A C -0.712 176.904 177.584 0.054 0.000 1.113 208 A CA -0.195 51.833 52.037 -0.014 0.000 0.790 208 A CB 0.240 19.174 19.000 -0.110 0.000 1.046 208 A HN 0.840 nan 8.150 nan 0.000 0.496 209 W N 0.788 121.998 121.300 -0.150 0.000 3.042 209 W HA 0.737 5.396 4.660 -0.000 0.000 0.342 209 W C -0.795 175.583 176.519 -0.235 0.000 1.240 209 W CA -0.360 56.818 57.345 -0.279 0.000 1.166 209 W CB 0.821 30.129 29.460 -0.254 0.000 1.469 209 W HN 1.277 nan 8.180 nan 0.000 0.579 210 S N 0.226 115.913 115.700 -0.022 0.000 2.578 210 S HA 0.680 5.150 4.470 -0.000 0.000 0.272 210 S C -1.497 173.130 174.600 0.046 0.000 1.145 210 S CA -1.069 57.074 58.200 -0.095 0.000 0.835 210 S CB 1.689 64.820 63.200 -0.116 0.000 1.104 210 S HN 0.561 nan 8.310 nan 0.000 0.458 211 L N 2.111 123.267 121.223 -0.111 0.000 2.344 211 L HA 0.711 5.051 4.340 -0.000 0.000 0.272 211 L C -0.241 176.293 176.870 -0.561 0.000 1.035 211 L CA -0.734 54.065 54.840 -0.068 0.000 0.807 211 L CB 1.072 43.190 42.059 0.098 0.000 1.237 211 L HN 0.717 nan 8.230 nan 0.000 0.442 212 H N -0.048 119.096 119.070 0.124 0.000 2.996 212 H HA 0.174 4.730 4.556 -0.000 0.000 0.368 212 H C -0.336 175.019 175.328 0.045 0.000 1.185 212 H CA -0.488 55.602 56.048 0.070 0.000 1.160 212 H CB 2.274 32.061 29.762 0.042 0.000 1.820 212 H HN 0.622 nan 8.280 nan 0.000 0.547 213 S N 0.137 115.944 115.700 0.178 0.000 2.540 213 S HA 0.144 4.614 4.470 -0.000 0.000 0.218 213 S C 0.582 175.333 174.600 0.251 0.000 0.977 213 S CA -0.010 58.320 58.200 0.217 0.000 0.918 213 S CB 0.131 63.455 63.200 0.206 0.000 0.806 213 S HN 0.576 nan 8.310 nan 0.000 0.496 214 S N -0.317 115.452 115.700 0.115 0.000 2.579 214 S HA 0.630 5.100 4.470 -0.000 0.000 0.272 214 S C 0.325 174.900 174.600 -0.041 0.000 1.141 214 S CA -0.941 57.316 58.200 0.094 0.000 0.843 214 S CB 0.531 63.799 63.200 0.113 0.000 1.122 214 S HN 0.089 nan 8.310 nan 0.000 0.468 215 I N 0.659 121.206 120.570 -0.037 0.000 2.480 215 I HA 0.041 4.211 4.170 -0.000 0.000 0.251 215 I C 2.581 178.633 176.117 -0.107 0.000 1.124 215 I CA 0.838 62.082 61.300 -0.093 0.000 1.444 215 I CB -0.318 37.654 38.000 -0.046 0.000 1.098 215 I HN 0.797 nan 8.210 nan 0.000 0.428 216 E N 1.478 121.645 120.200 -0.055 0.000 2.171 216 E HA -0.296 4.053 4.350 -0.000 0.000 0.197 216 E C 1.915 178.449 176.600 -0.110 0.000 0.997 216 E CA 1.362 57.719 56.400 -0.071 0.000 0.810 216 E CB -0.136 29.561 29.700 -0.007 0.000 0.738 216 E HN 0.357 nan 8.360 nan 0.000 0.467 217 E N -0.932 119.207 120.200 -0.102 0.000 2.267 217 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 217 E C 1.306 177.733 176.600 -0.288 0.000 0.998 217 E CA 1.367 57.687 56.400 -0.135 0.000 0.830 217 E CB 0.236 29.898 29.700 -0.063 0.000 0.751 217 E HN 0.319 nan 8.360 nan 0.000 0.491 218 V N -3.815 115.887 119.914 -0.352 0.000 3.411 218 V HA 0.122 4.242 4.120 -0.000 0.000 0.287 218 V C 1.628 177.484 176.094 -0.397 0.000 1.543 218 V CA 0.185 62.179 62.300 -0.511 0.000 1.028 218 V CB 0.229 31.581 31.823 -0.786 0.000 0.840 218 V HN 0.058 nan 8.190 nan 0.000 0.435 219 M N 3.374 122.802 119.600 -0.288 0.000 2.128 219 M HA -0.153 4.327 4.480 -0.000 0.000 0.253 219 M C 1.909 178.054 176.300 -0.258 0.000 1.079 219 M CA 2.779 57.926 55.300 -0.255 0.000 1.082 219 M CB -0.791 31.664 32.600 -0.241 0.000 1.335 219 M HN 0.533 nan 8.290 nan 0.000 0.401 220 A N -2.076 120.594 122.820 -0.251 0.000 2.167 220 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 220 A C 1.873 179.322 177.584 -0.225 0.000 1.151 220 A CA 1.517 53.423 52.037 -0.218 0.000 0.735 220 A CB -0.489 18.401 19.000 -0.183 0.000 0.802 220 A HN 0.569 nan 8.150 nan 0.000 0.467 221 E N -0.905 119.128 120.200 -0.278 0.000 2.447 221 E HA 0.113 4.463 4.350 -0.000 0.000 0.204 221 E C 0.556 176.989 176.600 -0.279 0.000 0.977 221 E CA 0.377 56.591 56.400 -0.310 0.000 0.950 221 E CB 0.649 30.167 29.700 -0.303 0.000 0.975 221 E HN 0.435 nan 8.360 nan 0.000 0.496 222 V N -0.462 119.317 119.914 -0.226 0.000 2.732 222 V HA 0.242 4.362 4.120 -0.000 0.000 0.297 222 V C 0.498 176.554 176.094 -0.063 0.000 1.060 222 V CA -0.222 62.023 62.300 -0.092 0.000 1.038 222 V CB 1.572 33.330 31.823 -0.109 0.000 1.003 222 V HN -0.053 nan 8.190 nan 0.000 0.481 223 D N 2.039 122.437 120.400 -0.002 0.000 2.379 223 D HA 0.251 4.891 4.640 -0.000 0.000 0.218 223 D C 0.229 176.520 176.300 -0.015 0.000 1.006 223 D CA 0.903 54.889 54.000 -0.024 0.000 0.893 223 D CB 0.792 41.582 40.800 -0.016 0.000 1.019 223 D HN 0.406 nan 8.370 nan 0.000 0.503 224 I N 1.936 122.516 120.570 0.016 0.000 2.447 224 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 224 I C -0.842 175.329 176.117 0.090 0.000 1.023 224 I CA -0.833 60.499 61.300 0.054 0.000 1.083 224 I CB 2.299 40.336 38.000 0.062 0.000 1.245 224 I HN -0.163 nan 8.210 nan 0.000 0.434 225 L N 8.647 129.930 121.223 0.101 0.000 2.313 225 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 225 L C -1.354 175.615 176.870 0.164 0.000 1.028 225 L CA -0.439 54.462 54.840 0.101 0.000 0.871 225 L CB 0.545 42.625 42.059 0.036 0.000 1.242 225 L HN 0.392 nan 8.230 nan 0.000 0.434 226 Y N 5.912 126.246 120.300 0.057 0.000 2.454 226 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 226 Y C -0.176 175.721 175.900 -0.006 0.000 0.970 226 Y CA -0.539 57.586 58.100 0.042 0.000 1.204 226 Y CB 0.619 39.116 38.460 0.062 0.000 1.122 226 Y HN 0.476 nan 8.280 nan 0.000 0.514 227 M N 4.616 124.098 119.600 -0.196 0.000 2.314 227 M HA 0.371 4.851 4.480 -0.000 0.000 0.342 227 M C 0.094 176.035 176.300 -0.599 0.000 1.171 227 M CA -0.295 54.884 55.300 -0.201 0.000 1.098 227 M CB 1.343 33.911 32.600 -0.052 0.000 1.559 227 M HN 0.660 nan 8.290 nan 0.000 0.459 228 T N -0.338 114.009 114.554 -0.346 0.000 2.906 228 T HA 0.659 5.009 4.350 -0.000 0.000 0.295 228 T C -0.520 174.131 174.700 -0.083 0.000 1.075 228 T CA -1.109 60.752 62.100 -0.398 0.000 1.005 228 T CB 2.661 71.466 68.868 -0.104 0.000 1.136 228 T HN 0.765 nan 8.240 nan 0.000 0.498 229 R N 1.026 121.538 120.500 0.020 0.000 2.459 229 R HA 0.593 4.933 4.340 -0.000 0.000 0.281 229 R C -0.750 175.609 176.300 0.099 0.000 1.050 229 R CA -0.674 55.506 56.100 0.133 0.000 1.055 229 R CB 0.892 31.297 30.300 0.175 0.000 1.045 229 R HN 0.588 nan 8.270 nan 0.000 0.495 230 V N 5.017 124.988 119.914 0.094 0.000 2.479 230 V HA 0.001 4.121 4.120 -0.000 0.000 0.281 230 V C 0.301 176.440 176.094 0.074 0.000 1.031 230 V CA 0.040 62.396 62.300 0.094 0.000 1.038 230 V CB 1.268 33.136 31.823 0.076 0.000 0.981 230 V HN 0.740 nan 8.190 nan 0.000 0.478 231 Q N 5.290 125.141 119.800 0.086 0.000 3.159 231 Q HA 0.011 4.351 4.340 -0.000 0.000 0.280 231 Q C 1.439 177.413 176.000 -0.045 0.000 1.403 231 Q CA -0.138 55.686 55.803 0.036 0.000 0.957 231 Q CB -0.254 28.524 28.738 0.067 0.000 1.729 231 Q HN 0.906 nan 8.270 nan 0.000 0.551 232 K N -0.341 120.047 120.400 -0.020 0.000 2.218 232 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 232 K C 0.663 177.233 176.600 -0.050 0.000 1.046 232 K CA 1.560 57.824 56.287 -0.038 0.000 0.933 232 K CB 0.107 32.576 32.500 -0.053 0.000 0.728 232 K HN 0.140 nan 8.250 nan 0.000 0.454 233 E N 0.964 121.134 120.200 -0.050 0.000 2.268 233 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 233 E C 1.547 178.097 176.600 -0.084 0.000 0.995 233 E CA 0.949 57.325 56.400 -0.041 0.000 0.836 233 E CB 0.031 29.721 29.700 -0.018 0.000 0.763 233 E HN 0.407 nan 8.360 nan 0.000 0.491 234 R N -0.051 120.330 120.500 -0.199 0.000 2.335 234 R HA 0.256 4.596 4.340 -0.000 0.000 0.210 234 R C 0.188 176.115 176.300 -0.622 0.000 0.892 234 R CA -0.206 55.671 56.100 -0.372 0.000 1.048 234 R CB 0.243 30.285 30.300 -0.429 0.000 1.067 234 R HN 0.096 nan 8.270 nan 0.000 0.524 235 L N 2.188 123.134 121.223 -0.463 0.000 2.485 235 L HA 0.009 4.349 4.340 -0.000 0.000 0.275 235 L C 0.509 177.334 176.870 -0.074 0.000 1.207 235 L CA 0.154 54.837 54.840 -0.262 0.000 0.855 235 L CB 0.217 42.309 42.059 0.056 0.000 1.114 235 L HN 0.095 nan 8.230 nan 0.000 0.485 236 D N 3.708 124.073 120.400 -0.059 0.000 2.255 236 D HA 0.139 4.778 4.640 -0.000 0.000 0.249 236 D C -1.866 174.181 176.300 -0.422 0.000 1.078 236 D CA -1.803 52.117 54.000 -0.133 0.000 0.896 236 D CB 2.131 42.908 40.800 -0.039 0.000 1.194 236 D HN 0.197 nan 8.370 nan 0.000 0.429 237 P HA -0.144 nan 4.420 nan 0.000 0.218 237 P C 1.029 177.890 177.300 -0.732 0.000 1.146 237 P CA 1.190 63.355 63.100 -1.558 0.000 0.813 237 P CB 0.056 31.248 31.700 -0.845 0.000 0.778 238 S N -1.501 113.996 115.700 -0.339 0.000 2.803 238 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 238 S C 0.937 175.499 174.600 -0.064 0.000 0.962 238 S CA 0.489 58.603 58.200 -0.144 0.000 0.968 238 S CB -0.953 62.199 63.200 -0.081 0.000 0.786 238 S HN 0.266 nan 8.310 nan 0.000 0.527 239 E N -0.918 119.241 120.200 -0.069 0.000 2.743 239 E HA 0.181 4.531 4.350 -0.000 0.000 0.222 239 E C 0.055 176.766 176.600 0.185 0.000 0.959 239 E CA -0.273 56.170 56.400 0.072 0.000 1.198 239 E CB 0.024 29.800 29.700 0.126 0.000 1.100 239 E HN 0.646 nan 8.360 nan 0.000 0.518 240 Y N 0.612 120.927 120.300 0.024 0.000 2.651 240 Y HA -0.118 4.432 4.550 -0.000 0.000 0.296 240 Y C 2.219 178.127 175.900 0.013 0.000 1.150 240 Y CA 0.166 58.274 58.100 0.013 0.000 1.348 240 Y CB 0.127 38.590 38.460 0.006 0.000 0.983 240 Y HN 0.164 nan 8.280 nan 0.000 0.555 241 A N -0.099 122.823 122.820 0.169 0.000 2.238 241 A HA -0.078 4.242 4.320 -0.000 0.000 0.208 241 A C 1.130 178.756 177.584 0.070 0.000 1.177 241 A CA 0.724 52.818 52.037 0.095 0.000 0.804 241 A CB -0.477 18.564 19.000 0.069 0.000 0.823 241 A HN 0.471 nan 8.150 nan 0.000 0.482 242 N N -0.800 117.957 118.700 0.094 0.000 2.184 242 N HA 0.107 4.846 4.740 -0.000 0.000 0.206 242 N C 1.318 176.862 175.510 0.057 0.000 1.151 242 N CA 0.613 53.705 53.050 0.071 0.000 0.878 242 N CB 0.565 39.113 38.487 0.101 0.000 1.014 242 N HN 0.280 nan 8.380 nan 0.000 0.512 243 V N -1.399 118.543 119.914 0.047 0.000 2.282 243 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 243 V C 0.863 176.957 176.094 -0.001 0.000 1.057 243 V CA 1.281 63.585 62.300 0.007 0.000 1.032 243 V CB -0.572 31.217 31.823 -0.057 0.000 0.645 243 V HN 0.034 nan 8.190 nan 0.000 0.447 244 K N 1.434 121.827 120.400 -0.011 0.000 2.401 244 K HA 0.576 4.896 4.320 -0.000 0.000 0.278 244 K C 0.274 176.859 176.600 -0.026 0.000 1.018 244 K CA 0.617 56.892 56.287 -0.019 0.000 0.981 244 K CB 0.535 33.019 32.500 -0.027 0.000 0.933 244 K HN 0.630 nan 8.250 nan 0.000 0.477 245 A N 2.794 125.603 122.820 -0.018 0.000 2.546 245 A HA -0.039 4.281 4.320 -0.000 0.000 0.243 245 A C 1.020 178.533 177.584 -0.119 0.000 1.063 245 A CA 0.151 52.174 52.037 -0.022 0.000 0.757 245 A CB 0.083 19.095 19.000 0.020 0.000 0.991 245 A HN 0.881 nan 8.150 nan 0.000 0.503 246 Q N 0.982 120.622 119.800 -0.268 0.000 2.302 246 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 246 Q C -1.013 174.478 176.000 -0.849 0.000 0.936 246 Q CA 0.770 56.196 55.803 -0.628 0.000 0.886 246 Q CB 0.154 28.332 28.738 -0.933 0.000 0.986 246 Q HN 0.730 nan 8.270 nan 0.000 0.487 247 F N 0.361 120.339 119.950 0.048 0.000 2.445 247 F HA 0.418 4.945 4.527 -0.000 0.000 0.348 247 F C -0.826 174.995 175.800 0.036 0.000 1.125 247 F CA -1.083 56.943 58.000 0.045 0.000 0.983 247 F CB 1.584 40.617 39.000 0.055 0.000 1.198 247 F HN -0.347 nan 8.300 nan 0.000 0.436 248 V N 4.921 124.925 119.914 0.151 0.000 2.370 248 V HA 0.363 4.483 4.120 -0.000 0.000 0.283 248 V C -0.513 175.638 176.094 0.095 0.000 1.023 248 V CA -0.714 61.643 62.300 0.095 0.000 0.857 248 V CB 1.720 33.573 31.823 0.050 0.000 0.985 248 V HN 0.555 nan 8.190 nan 0.000 0.443 249 L N 7.444 128.714 121.223 0.077 0.000 2.265 249 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 249 L C 0.106 177.008 176.870 0.053 0.000 1.058 249 L CA 0.405 55.282 54.840 0.062 0.000 0.809 249 L CB 0.618 42.707 42.059 0.049 0.000 1.179 249 L HN 0.598 nan 8.230 nan 0.000 0.429 250 R N 3.415 123.950 120.500 0.057 0.000 2.803 250 R HA 0.630 4.970 4.340 -0.000 0.000 0.276 250 R C 0.946 177.287 176.300 0.068 0.000 0.978 250 R CA -0.247 55.889 56.100 0.060 0.000 0.939 250 R CB 1.511 31.844 30.300 0.055 0.000 1.179 250 R HN 0.776 nan 8.270 nan 0.000 0.472 251 A N 1.069 123.936 122.820 0.077 0.000 1.927 251 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 251 A C 1.970 179.605 177.584 0.085 0.000 1.185 251 A CA 2.525 54.615 52.037 0.088 0.000 0.639 251 A CB -0.830 18.223 19.000 0.087 0.000 0.820 251 A HN 0.831 nan 8.150 nan 0.000 0.451 252 S N -0.227 115.520 115.700 0.078 0.000 2.442 252 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 252 S C 1.102 175.789 174.600 0.145 0.000 1.007 252 S CA 1.304 59.559 58.200 0.091 0.000 0.965 252 S CB -0.437 62.799 63.200 0.059 0.000 0.773 252 S HN 0.564 nan 8.310 nan 0.000 0.504 253 D N 1.458 121.920 120.400 0.103 0.000 2.363 253 D HA 0.123 4.763 4.640 -0.000 0.000 0.220 253 D C 1.212 177.510 176.300 -0.003 0.000 0.994 253 D CA 0.480 54.530 54.000 0.084 0.000 0.890 253 D CB -0.068 40.758 40.800 0.043 0.000 0.906 253 D HN 0.469 nan 8.370 nan 0.000 0.530 254 L N 0.413 121.636 121.223 -0.001 0.000 2.628 254 L HA 0.081 4.421 4.340 -0.000 0.000 0.229 254 L C 1.895 178.715 176.870 -0.085 0.000 1.137 254 L CA -0.085 54.684 54.840 -0.118 0.000 0.909 254 L CB -0.437 41.544 42.059 -0.129 0.000 1.137 254 L HN 0.082 nan 8.230 nan 0.000 0.470 255 H N 0.228 119.278 119.070 -0.032 0.000 2.353 255 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 255 H C 1.343 176.657 175.328 -0.023 0.000 1.103 255 H CA 1.894 57.935 56.048 -0.012 0.000 1.293 255 H CB -0.427 29.332 29.762 -0.005 0.000 1.372 255 H HN 0.416 nan 8.280 nan 0.000 0.501 256 N N 0.851 119.243 118.700 -0.512 0.000 2.320 256 N HA 0.298 5.038 4.740 -0.000 0.000 0.237 256 N C -0.287 175.085 175.510 -0.229 0.000 1.129 256 N CA 0.230 53.099 53.050 -0.301 0.000 0.854 256 N CB 0.333 38.601 38.487 -0.364 0.000 1.083 256 N HN 0.619 nan 8.380 nan 0.000 0.504 257 A N 0.681 123.370 122.820 -0.218 0.000 2.332 257 A HA 0.307 4.627 4.320 -0.000 0.000 0.258 257 A C 0.329 177.853 177.584 -0.101 0.000 1.087 257 A CA -0.530 51.378 52.037 -0.215 0.000 0.802 257 A CB 0.457 19.225 19.000 -0.386 0.000 1.042 257 A HN 0.292 nan 8.150 nan 0.000 0.489 258 K N 0.671 121.017 120.400 -0.091 0.000 2.414 258 K HA 0.253 4.573 4.320 -0.000 0.000 0.272 258 K C 1.279 177.915 176.600 0.060 0.000 0.993 258 K CA 0.419 56.681 56.287 -0.042 0.000 0.964 258 K CB 0.591 33.048 32.500 -0.072 0.000 0.925 258 K HN 0.725 nan 8.250 nan 0.000 0.487 259 A N 2.874 125.718 122.820 0.041 0.000 2.019 259 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 259 A C 1.536 179.123 177.584 0.005 0.000 1.164 259 A CA 1.732 53.800 52.037 0.052 0.000 0.644 259 A CB -0.501 18.491 19.000 -0.013 0.000 0.805 259 A HN 0.922 nan 8.150 nan 0.000 0.449 260 N N -0.362 118.325 118.700 -0.022 0.000 2.412 260 N HA 0.031 4.771 4.740 -0.000 0.000 0.184 260 N C 0.735 176.207 175.510 -0.062 0.000 1.101 260 N CA 0.435 53.436 53.050 -0.081 0.000 0.881 260 N CB -0.500 37.931 38.487 -0.094 0.000 0.969 260 N HN 0.571 nan 8.380 nan 0.000 0.459 261 M N 1.080 120.701 119.600 0.035 0.000 2.248 261 M HA 0.234 4.714 4.480 -0.000 0.000 0.345 261 M C -0.629 175.736 176.300 0.108 0.000 1.243 261 M CA 0.297 55.620 55.300 0.038 0.000 1.090 261 M CB 0.725 33.322 32.600 -0.005 0.000 1.683 261 M HN -0.254 nan 8.290 nan 0.000 0.450 262 K N 3.949 124.360 120.400 0.018 0.000 2.270 262 K HA 0.568 4.888 4.320 -0.000 0.000 0.255 262 K C -1.483 175.198 176.600 0.136 0.000 0.936 262 K CA -0.721 55.591 56.287 0.042 0.000 0.809 262 K CB 2.127 34.538 32.500 -0.149 0.000 1.131 262 K HN 0.693 nan 8.250 nan 0.000 0.427 263 V N 4.423 124.473 119.914 0.228 0.000 2.406 263 V HA 0.258 4.378 4.120 -0.000 0.000 0.272 263 V C -0.134 176.156 176.094 0.326 0.000 1.043 263 V CA -0.727 61.720 62.300 0.244 0.000 0.915 263 V CB 0.762 32.766 31.823 0.300 0.000 0.988 263 V HN 0.457 nan 8.190 nan 0.000 0.466 264 L N 4.637 125.987 121.223 0.212 0.000 2.319 264 L HA 0.718 5.058 4.340 -0.000 0.000 0.267 264 L C -0.283 176.511 176.870 -0.127 0.000 1.011 264 L CA -0.364 54.567 54.840 0.150 0.000 0.818 264 L CB 1.582 43.759 42.059 0.197 0.000 1.316 264 L HN 0.664 nan 8.230 nan 0.000 0.432 265 H N 1.744 120.636 119.070 -0.296 0.000 3.154 265 H HA 0.257 4.813 4.556 -0.000 0.000 0.330 265 H C -2.490 172.664 175.328 -0.290 0.000 1.033 265 H CA -1.296 54.483 56.048 -0.450 0.000 1.393 265 H CB 2.610 32.122 29.762 -0.416 0.000 1.951 265 H HN 0.246 nan 8.280 nan 0.000 0.466 266 P HA -0.062 nan 4.420 nan 0.000 0.217 266 P C -0.029 177.394 177.300 0.206 0.000 1.148 266 P CA 0.862 64.002 63.100 0.066 0.000 0.828 266 P CB 0.362 32.095 31.700 0.055 0.000 0.783 267 L N -4.908 116.583 121.223 0.447 0.000 0.584 267 L HA -0.116 4.223 4.340 -0.000 0.000 0.356 267 L C -2.435 174.535 176.870 0.166 0.000 0.992 267 L CA -1.046 53.888 54.840 0.157 0.000 1.223 267 L CB -1.621 40.476 42.059 0.064 0.000 0.009 267 L HN -0.055 nan 8.230 nan 0.000 0.091 268 P HA 0.303 nan 4.420 nan 0.000 0.274 268 P C -1.280 175.963 177.300 -0.096 0.000 1.237 268 P CA -0.452 62.647 63.100 -0.003 0.000 0.793 268 P CB 0.551 32.268 31.700 0.027 0.000 0.977 269 R N 0.520 120.841 120.500 -0.298 0.000 2.604 269 R HA 0.593 4.933 4.340 -0.000 0.000 0.287 269 R C -0.277 175.946 176.300 -0.127 0.000 0.970 269 R CA -0.889 54.983 56.100 -0.380 0.000 0.946 269 R CB 0.741 30.642 30.300 -0.665 0.000 1.127 269 R HN 0.108 nan 8.270 nan 0.000 0.473 270 V N 0.611 120.498 119.914 -0.045 0.000 2.693 270 V HA -0.038 4.082 4.120 -0.000 0.000 0.223 270 V C 0.913 176.991 176.094 -0.027 0.000 1.131 270 V CA 1.305 63.592 62.300 -0.020 0.000 1.177 270 V CB -0.077 31.749 31.823 0.005 0.000 0.852 270 V HN 1.056 nan 8.190 nan 0.000 0.507 271 D N -0.559 119.835 120.400 -0.009 0.000 2.520 271 D HA -0.050 4.590 4.640 -0.000 0.000 0.223 271 D C 1.458 177.761 176.300 0.004 0.000 1.186 271 D CA 0.363 54.358 54.000 -0.007 0.000 0.821 271 D CB -0.240 40.560 40.800 -0.001 0.000 1.072 271 D HN 0.569 nan 8.370 nan 0.000 0.518 272 E N 1.498 121.711 120.200 0.022 0.000 2.265 272 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 272 E C 0.631 177.247 176.600 0.027 0.000 0.996 272 E CA 0.496 56.930 56.400 0.057 0.000 0.832 272 E CB 0.200 29.968 29.700 0.113 0.000 0.756 272 E HN 0.398 nan 8.360 nan 0.000 0.491 273 I N 1.563 122.108 120.570 -0.042 0.000 2.448 273 I HA 0.339 4.509 4.170 -0.000 0.000 0.281 273 I C -0.194 175.891 176.117 -0.054 0.000 1.027 273 I CA -0.968 60.282 61.300 -0.083 0.000 1.111 273 I CB 1.722 39.559 38.000 -0.271 0.000 1.236 273 I HN -0.034 nan 8.210 nan 0.000 0.452 274 A N 3.663 126.485 122.820 0.002 0.000 2.445 274 A HA 0.265 4.585 4.320 -0.000 0.000 0.242 274 A C 1.482 179.096 177.584 0.051 0.000 1.075 274 A CA 0.190 52.242 52.037 0.025 0.000 0.777 274 A CB 0.265 19.288 19.000 0.038 0.000 1.013 274 A HN 0.869 nan 8.150 nan 0.000 0.493 275 T N -1.109 113.481 114.554 0.060 0.000 2.977 275 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 275 T C 0.828 175.592 174.700 0.108 0.000 1.105 275 T CA 1.462 63.620 62.100 0.097 0.000 1.116 275 T CB -0.502 68.417 68.868 0.084 0.000 0.878 275 T HN 0.773 nan 8.240 nan 0.000 0.509 276 D N 1.086 121.538 120.400 0.086 0.000 2.371 276 D HA -0.018 4.622 4.640 -0.000 0.000 0.221 276 D C 1.700 178.065 176.300 0.108 0.000 0.986 276 D CA 0.093 54.144 54.000 0.085 0.000 0.899 276 D CB -0.625 40.214 40.800 0.067 0.000 0.902 276 D HN 0.424 nan 8.370 nan 0.000 0.530 277 V N 0.808 120.803 119.914 0.136 0.000 2.951 277 V HA -0.130 3.990 4.120 -0.000 0.000 0.255 277 V C 1.437 177.654 176.094 0.206 0.000 1.088 277 V CA 1.300 63.706 62.300 0.177 0.000 1.109 277 V CB -0.347 31.599 31.823 0.204 0.000 0.724 277 V HN 0.046 nan 8.190 nan 0.000 0.471 278 D N 1.170 121.698 120.400 0.213 0.000 2.221 278 D HA -0.192 4.448 4.640 -0.000 0.000 0.204 278 D C 2.107 178.464 176.300 0.094 0.000 0.982 278 D CA 1.337 55.441 54.000 0.174 0.000 0.857 278 D CB -0.163 40.781 40.800 0.239 0.000 0.934 278 D HN 0.603 nan 8.370 nan 0.000 0.475 279 K N 0.638 121.094 120.400 0.094 0.000 2.393 279 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 279 K C 0.603 177.242 176.600 0.065 0.000 1.026 279 K CA 0.114 56.441 56.287 0.066 0.000 1.064 279 K CB -0.031 32.505 32.500 0.059 0.000 0.833 279 K HN 0.112 nan 8.250 nan 0.000 0.521 280 T N -0.350 114.259 114.554 0.092 0.000 2.868 280 T HA 0.199 4.549 4.350 -0.000 0.000 0.292 280 T C -1.958 172.779 174.700 0.062 0.000 1.028 280 T CA -1.495 60.666 62.100 0.100 0.000 1.059 280 T CB 1.180 70.164 68.868 0.193 0.000 0.991 280 T HN -0.151 nan 8.240 nan 0.000 0.531 281 P HA 0.004 nan 4.420 nan 0.000 0.234 281 P C 1.095 178.326 177.300 -0.116 0.000 1.167 281 P CA 0.700 63.746 63.100 -0.091 0.000 0.763 281 P CB -0.010 31.560 31.700 -0.217 0.000 0.835 282 H N -0.767 118.360 119.070 0.096 0.000 2.497 282 H HA 0.256 4.812 4.556 -0.000 0.000 0.282 282 H C 0.900 176.325 175.328 0.161 0.000 1.003 282 H CA 0.198 56.302 56.048 0.093 0.000 1.307 282 H CB -0.290 29.512 29.762 0.065 0.000 1.437 282 H HN 0.022 nan 8.280 nan 0.000 0.544 283 A N 1.243 124.189 122.820 0.210 0.000 2.537 283 A HA -0.069 4.251 4.320 -0.000 0.000 0.260 283 A C 0.260 177.790 177.584 -0.090 0.000 1.082 283 A CA 0.152 52.155 52.037 -0.057 0.000 0.765 283 A CB -0.565 18.295 19.000 -0.233 0.000 1.019 283 A HN 0.673 nan 8.150 nan 0.000 0.507 284 W N 3.939 125.005 121.300 -0.391 0.000 2.007 284 W HA 0.125 4.785 4.660 -0.000 0.000 0.301 284 W C -0.148 176.254 176.519 -0.195 0.000 0.887 284 W CA -0.061 57.146 57.345 -0.231 0.000 1.625 284 W CB 0.315 29.745 29.460 -0.051 0.000 1.078 284 W HN 1.046 nan 8.180 nan 0.000 0.502 285 Y N -1.532 118.676 120.300 -0.153 0.000 2.373 285 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 285 Y C 1.747 177.478 175.900 -0.281 0.000 1.129 285 Y CA 0.623 58.567 58.100 -0.259 0.000 1.226 285 Y CB -1.583 36.617 38.460 -0.433 0.000 1.000 285 Y HN -0.224 nan 8.280 nan 0.000 0.549 286 F N 0.598 120.440 119.950 -0.180 0.000 2.149 286 F HA -0.048 4.479 4.527 -0.000 0.000 0.294 286 F C 2.257 177.923 175.800 -0.223 0.000 1.095 286 F CA 0.648 58.553 58.000 -0.159 0.000 1.276 286 F CB -1.103 37.777 39.000 -0.200 0.000 1.023 286 F HN -0.025 nan 8.300 nan 0.000 0.480 287 Q N 0.377 119.996 119.800 -0.301 0.000 2.096 287 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 287 Q C 2.220 178.154 176.000 -0.110 0.000 0.982 287 Q CA 1.876 57.431 55.803 -0.413 0.000 0.850 287 Q CB -0.645 27.348 28.738 -1.242 0.000 0.901 287 Q HN 0.518 nan 8.270 nan 0.000 0.422 288 Q N -0.135 119.637 119.800 -0.046 0.000 2.014 288 Q HA -0.253 4.087 4.340 -0.000 0.000 0.207 288 Q C 1.989 178.070 176.000 0.134 0.000 0.993 288 Q CA 1.842 57.736 55.803 0.151 0.000 0.850 288 Q CB -0.333 28.518 28.738 0.188 0.000 0.916 288 Q HN 0.427 nan 8.270 nan 0.000 0.417 289 A N 0.423 123.309 122.820 0.111 0.000 1.917 289 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 289 A C 2.282 179.896 177.584 0.050 0.000 1.182 289 A CA 1.908 54.005 52.037 0.100 0.000 0.633 289 A CB -1.494 17.594 19.000 0.146 0.000 0.819 289 A HN 0.665 nan 8.150 nan 0.000 0.448 290 G N -0.681 108.146 108.800 0.046 0.000 2.448 290 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 290 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 290 G C 1.323 176.210 174.900 -0.022 0.000 1.127 290 G CA 0.989 46.087 45.100 -0.003 0.000 0.766 290 G HN 0.726 nan 8.290 nan 0.000 0.552 291 N N 0.336 119.119 118.700 0.138 0.000 2.515 291 N HA 0.008 4.748 4.740 -0.000 0.000 0.185 291 N C 2.262 177.803 175.510 0.051 0.000 1.109 291 N CA 0.225 53.447 53.050 0.286 0.000 0.903 291 N CB 0.015 38.834 38.487 0.553 0.000 0.969 291 N HN 0.329 nan 8.380 nan 0.000 0.450 292 G N 1.387 110.164 108.800 -0.038 0.000 2.432 292 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 292 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 292 G C 1.410 176.161 174.900 -0.249 0.000 1.135 292 G CA 0.308 45.342 45.100 -0.110 0.000 0.767 292 G HN 0.161 nan 8.290 nan 0.000 0.550 293 I N 0.559 120.904 120.570 -0.375 0.000 2.142 293 I HA -0.079 4.091 4.170 -0.000 0.000 0.240 293 I C 2.521 178.341 176.117 -0.496 0.000 1.078 293 I CA 1.064 62.057 61.300 -0.512 0.000 1.343 293 I CB -1.230 36.317 38.000 -0.756 0.000 1.046 293 I HN 0.108 nan 8.210 nan 0.000 0.405 294 F N 1.246 121.109 119.950 -0.145 0.000 2.186 294 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 294 F C 2.643 178.247 175.800 -0.327 0.000 1.090 294 F CA 0.958 58.816 58.000 -0.236 0.000 1.307 294 F CB -1.416 37.397 39.000 -0.313 0.000 1.019 294 F HN 0.003 nan 8.300 nan 0.000 0.489 295 A N 0.474 123.163 122.820 -0.218 0.000 1.898 295 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 295 A C 2.329 179.818 177.584 -0.160 0.000 1.181 295 A CA 1.353 53.263 52.037 -0.211 0.000 0.620 295 A CB -0.601 18.318 19.000 -0.136 0.000 0.819 295 A HN 0.305 nan 8.150 nan 0.000 0.442 296 R N -0.693 119.663 120.500 -0.240 0.000 2.148 296 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 296 R C 2.379 178.608 176.300 -0.119 0.000 1.088 296 R CA 1.216 57.126 56.100 -0.317 0.000 0.985 296 R CB -0.236 29.598 30.300 -0.777 0.000 0.880 296 R HN 0.659 nan 8.270 nan 0.000 0.451 297 Q N 0.241 119.985 119.800 -0.092 0.000 2.079 297 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 297 Q C 2.249 178.258 176.000 0.016 0.000 0.974 297 Q CA 1.462 57.259 55.803 -0.010 0.000 0.840 297 Q CB -0.098 28.646 28.738 0.010 0.000 0.898 297 Q HN 0.339 nan 8.270 nan 0.000 0.430 298 A N 0.930 123.745 122.820 -0.009 0.000 1.883 298 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 298 A C 2.043 179.648 177.584 0.036 0.000 1.186 298 A CA 1.304 53.344 52.037 0.005 0.000 0.624 298 A CB -0.694 18.285 19.000 -0.035 0.000 0.822 298 A HN 0.340 nan 8.150 nan 0.000 0.444 299 L N -0.262 120.985 121.223 0.039 0.000 2.017 299 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 299 L C 2.365 179.300 176.870 0.109 0.000 1.073 299 L CA 1.673 56.563 54.840 0.084 0.000 0.745 299 L CB -0.496 41.629 42.059 0.111 0.000 0.894 299 L HN 0.416 nan 8.230 nan 0.000 0.432 300 L N -0.794 120.507 121.223 0.129 0.000 2.079 300 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 300 L C 2.603 179.530 176.870 0.094 0.000 1.081 300 L CA 1.233 56.151 54.840 0.130 0.000 0.752 300 L CB -0.865 41.282 42.059 0.147 0.000 0.896 300 L HN 0.408 nan 8.230 nan 0.000 0.433 301 A N -0.068 122.801 122.820 0.081 0.000 1.897 301 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 301 A C 2.218 179.859 177.584 0.094 0.000 1.181 301 A CA 1.142 53.225 52.037 0.078 0.000 0.620 301 A CB -0.559 18.478 19.000 0.062 0.000 0.821 301 A HN 0.338 nan 8.150 nan 0.000 0.443 302 L N -0.527 120.751 121.223 0.091 0.000 2.093 302 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 302 L C 2.445 179.401 176.870 0.143 0.000 1.085 302 L CA 0.907 55.812 54.840 0.107 0.000 0.755 302 L CB -0.435 41.678 42.059 0.089 0.000 0.904 302 L HN 0.238 nan 8.230 nan 0.000 0.435 303 V N -0.199 119.776 119.914 0.103 0.000 2.453 303 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 303 V C 2.002 178.118 176.094 0.036 0.000 1.048 303 V CA 1.312 63.642 62.300 0.049 0.000 1.049 303 V CB -0.144 31.690 31.823 0.019 0.000 0.672 303 V HN 0.367 nan 8.190 nan 0.000 0.457 304 L N -0.565 120.718 121.223 0.100 0.000 2.607 304 L HA 0.247 4.586 4.340 -0.000 0.000 0.228 304 L C 0.364 177.384 176.870 0.249 0.000 1.123 304 L CA 0.256 55.169 54.840 0.122 0.000 0.890 304 L CB -0.077 42.031 42.059 0.081 0.000 1.103 304 L HN 0.330 nan 8.230 nan 0.000 0.468 305 N N 0.138 119.005 118.700 0.277 0.000 2.354 305 N HA 0.210 4.950 4.740 -0.000 0.000 0.287 305 N C 0.392 175.958 175.510 0.094 0.000 1.016 305 N CA -0.321 52.838 53.050 0.183 0.000 0.871 305 N CB 2.451 40.994 38.487 0.093 0.000 1.299 305 N HN -0.013 nan 8.380 nan 0.000 0.482 306 R N 0.797 121.140 120.500 -0.261 0.000 2.073 306 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 306 R C -0.399 175.742 176.300 -0.266 0.000 1.134 306 R CA 1.355 57.035 56.100 -0.700 0.000 0.952 306 R CB 0.291 30.164 30.300 -0.713 0.000 0.850 306 R HN 0.589 nan 8.270 nan 0.000 0.433 307 D N -0.752 119.566 120.400 -0.137 0.000 2.819 307 D HA 0.284 4.924 4.640 -0.000 0.000 0.232 307 D C -1.572 174.716 176.300 -0.020 0.000 1.160 307 D CA -0.524 53.437 54.000 -0.065 0.000 0.858 307 D CB 2.243 43.004 40.800 -0.065 0.000 1.610 307 D HN -0.118 nan 8.370 nan 0.000 0.481 308 L N 1.628 122.850 121.223 -0.001 0.000 2.406 308 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 308 L C -0.552 176.325 176.870 0.012 0.000 0.980 308 L CA -0.931 53.917 54.840 0.013 0.000 0.831 308 L CB 1.777 43.852 42.059 0.028 0.000 1.253 308 L HN 0.170 nan 8.230 nan 0.000 0.406 309 V N 6.271 126.192 119.914 0.011 0.000 2.320 309 V HA 0.582 4.702 4.120 -0.000 0.000 0.268 309 V C -0.666 175.437 176.094 0.014 0.000 1.021 309 V CA -0.087 62.220 62.300 0.011 0.000 0.813 309 V CB 0.608 32.434 31.823 0.006 0.000 1.054 309 V HN 0.632 nan 8.190 nan 0.000 0.444 310 L N 0.000 121.234 121.223 0.018 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.851 54.840 0.018 0.000 0.813 310 L CB 0.000 42.072 42.059 0.022 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502