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 1t8r_1_A DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELAQXXXX DATA SEQUENCE XXXXXXXXXX FSPLSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGN WITAETEAPE EAISDLAWKK DATA SEQUENCE HQXPAWHLIT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLXIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKL DATA SEQUENCE VSGRPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDXESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG DRLHSRKLRT FNEPPFR 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.835 176.870 -0.059 0.000 1.165 8 L CA 0.000 54.846 54.840 0.009 0.000 0.813 8 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 9 T N 1.379 115.844 114.554 -0.149 0.000 2.902 9 T HA 0.613 4.963 4.350 0.000 0.000 0.280 9 T C -2.182 172.303 174.700 -0.359 0.000 0.992 9 T CA -1.616 60.211 62.100 -0.454 0.000 1.015 9 T CB 1.511 70.180 68.868 -0.332 0.000 1.044 9 T HN 0.460 nan 8.240 nan 0.000 0.520 10 P HA -0.151 nan 4.420 nan 0.000 0.214 10 P C 1.736 178.954 177.300 -0.136 0.000 1.169 10 P CA 2.050 65.005 63.100 -0.241 0.000 0.908 10 P CB -0.353 31.207 31.700 -0.233 0.000 0.791 11 A N -0.668 122.078 122.820 -0.124 0.000 1.940 11 A HA -0.286 4.034 4.320 0.000 0.000 0.219 11 A C 2.222 179.779 177.584 -0.046 0.000 1.176 11 A CA 1.777 53.775 52.037 -0.065 0.000 0.631 11 A CB -1.294 17.677 19.000 -0.050 0.000 0.814 11 A HN 0.252 nan 8.150 nan 0.000 0.446 12 Q N -0.731 119.033 119.800 -0.061 0.000 2.046 12 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 12 Q C 2.483 178.471 176.000 -0.020 0.000 0.975 12 Q CA 1.254 57.037 55.803 -0.032 0.000 0.836 12 Q CB -0.388 28.330 28.738 -0.034 0.000 0.896 12 Q HN 0.672 nan 8.270 nan 0.000 0.428 13 A N 1.231 124.028 122.820 -0.038 0.000 1.902 13 A HA -0.168 4.152 4.320 0.000 0.000 0.217 13 A C 2.124 179.715 177.584 0.012 0.000 1.181 13 A CA 1.155 53.184 52.037 -0.013 0.000 0.623 13 A CB -0.757 18.228 19.000 -0.025 0.000 0.818 13 A HN 0.271 nan 8.150 nan 0.000 0.443 14 L N -0.489 120.736 121.223 0.002 0.000 2.046 14 L HA -0.208 4.132 4.340 0.000 0.000 0.208 14 L C 2.115 179.007 176.870 0.037 0.000 1.077 14 L CA 1.539 56.392 54.840 0.023 0.000 0.747 14 L CB -0.730 41.334 42.059 0.009 0.000 0.896 14 L HN 0.332 nan 8.230 nan 0.000 0.432 15 D N -0.007 120.409 120.400 0.026 0.000 2.144 15 D HA -0.193 4.447 4.640 0.000 0.000 0.199 15 D C 2.120 178.450 176.300 0.050 0.000 0.984 15 D CA 1.169 55.191 54.000 0.036 0.000 0.834 15 D CB -0.012 40.802 40.800 0.024 0.000 0.955 15 D HN 0.242 nan 8.370 nan 0.000 0.465 16 K N 0.392 120.819 120.400 0.046 0.000 2.103 16 K HA -0.024 4.296 4.320 0.000 0.000 0.204 16 K C 2.277 178.926 176.600 0.082 0.000 1.052 16 K CA 0.359 56.680 56.287 0.057 0.000 0.945 16 K CB -0.003 32.525 32.500 0.047 0.000 0.722 16 K HN 0.060 nan 8.250 nan 0.000 0.443 17 L N 0.907 122.182 121.223 0.085 0.000 2.017 17 L HA -0.223 4.117 4.340 0.000 0.000 0.208 17 L C 2.213 179.175 176.870 0.155 0.000 1.073 17 L CA 1.269 56.178 54.840 0.115 0.000 0.745 17 L CB -0.466 41.650 42.059 0.093 0.000 0.894 17 L HN 0.267 nan 8.230 nan 0.000 0.432 18 D N 0.006 120.484 120.400 0.129 0.000 2.104 18 D HA -0.199 4.441 4.640 0.000 0.000 0.194 18 D C 2.146 178.545 176.300 0.164 0.000 0.994 18 D CA 1.653 55.746 54.000 0.156 0.000 0.830 18 D CB 0.127 40.991 40.800 0.107 0.000 0.959 18 D HN 0.335 nan 8.370 nan 0.000 0.452 19 A N 1.001 123.891 122.820 0.116 0.000 1.851 19 A HA -0.161 4.159 4.320 0.000 0.000 0.216 19 A C 2.515 180.161 177.584 0.105 0.000 1.195 19 A CA 1.107 53.200 52.037 0.093 0.000 0.622 19 A CB -0.968 18.073 19.000 0.070 0.000 0.831 19 A HN 0.229 nan 8.150 nan 0.000 0.444 20 L N -2.184 119.113 121.223 0.123 0.000 2.042 20 L HA -0.214 4.126 4.340 0.000 0.000 0.210 20 L C 2.625 179.593 176.870 0.164 0.000 1.076 20 L CA 1.886 56.803 54.840 0.129 0.000 0.749 20 L CB -0.624 41.517 42.059 0.137 0.000 0.893 20 L HN 0.612 nan 8.230 nan 0.000 0.432 21 Y N 1.083 121.434 120.300 0.085 0.000 2.089 21 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 21 Y C 2.676 178.615 175.900 0.065 0.000 1.139 21 Y CA 1.615 59.768 58.100 0.089 0.000 1.123 21 Y CB -0.161 38.367 38.460 0.114 0.000 0.980 21 Y HN 0.107 nan 8.280 nan 0.000 0.493 22 E N 0.394 120.599 120.200 0.009 0.000 2.097 22 E HA -0.328 4.022 4.350 0.000 0.000 0.196 22 E C 2.179 178.723 176.600 -0.094 0.000 1.000 22 E CA 1.679 58.025 56.400 -0.089 0.000 0.804 22 E CB -0.625 29.093 29.700 0.030 0.000 0.740 22 E HN 0.701 nan 8.360 nan 0.000 0.454 23 Q N 0.576 120.363 119.800 -0.022 0.000 2.061 23 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 23 Q C 2.250 178.243 176.000 -0.010 0.000 0.984 23 Q CA 2.046 57.848 55.803 -0.002 0.000 0.846 23 Q CB 0.013 28.767 28.738 0.028 0.000 0.902 23 Q HN 0.081 nan 8.270 nan 0.000 0.421 24 S N -0.129 115.552 115.700 -0.031 0.000 2.355 24 S HA -0.138 4.332 4.470 0.000 0.000 0.222 24 S C 1.899 176.466 174.600 -0.054 0.000 1.031 24 S CA 1.151 59.352 58.200 0.002 0.000 0.993 24 S CB -0.386 62.809 63.200 -0.007 0.000 0.859 24 S HN 0.528 nan 8.310 nan 0.000 0.453 25 V N 1.461 121.229 119.914 -0.243 0.000 2.515 25 V HA -0.081 4.039 4.120 0.000 0.000 0.250 25 V C 1.892 177.911 176.094 -0.124 0.000 1.058 25 V CA 1.672 63.825 62.300 -0.246 0.000 1.064 25 V CB -0.548 31.025 31.823 -0.417 0.000 0.675 25 V HN 0.348 nan 8.190 nan 0.000 0.461 26 V N 0.923 120.786 119.914 -0.086 0.000 2.358 26 V HA -0.113 4.007 4.120 0.000 0.000 0.246 26 V C 3.045 179.150 176.094 0.018 0.000 1.047 26 V CA 2.039 64.320 62.300 -0.033 0.000 1.035 26 V CB -1.251 30.561 31.823 -0.018 0.000 0.658 26 V HN 0.690 nan 8.190 nan 0.000 0.452 27 A N -0.531 122.332 122.820 0.073 0.000 1.902 27 A HA -0.176 4.144 4.320 0.000 0.000 0.217 27 A C 2.279 180.027 177.584 0.274 0.000 1.181 27 A CA 1.851 54.007 52.037 0.197 0.000 0.623 27 A CB -0.547 18.605 19.000 0.252 0.000 0.818 27 A HN 0.461 nan 8.150 nan 0.000 0.443 28 L N -1.055 120.222 121.223 0.091 0.000 2.046 28 L HA -0.184 4.156 4.340 0.000 0.000 0.208 28 L C 2.888 179.627 176.870 -0.218 0.000 1.077 28 L CA 1.426 56.047 54.840 -0.365 0.000 0.747 28 L CB -0.332 41.467 42.059 -0.434 0.000 0.896 28 L HN 0.411 nan 8.230 nan 0.000 0.432 29 R N -0.387 120.043 120.500 -0.117 0.000 2.083 29 R HA -0.198 4.142 4.340 0.000 0.000 0.237 29 R C 1.986 178.249 176.300 -0.062 0.000 1.137 29 R CA 1.874 57.914 56.100 -0.099 0.000 0.951 29 R CB -0.373 29.887 30.300 -0.066 0.000 0.851 29 R HN 0.401 nan 8.270 nan 0.000 0.434 30 N N 0.589 119.289 118.700 -0.000 0.000 2.025 30 N HA -0.184 4.556 4.740 0.000 0.000 0.194 30 N C 1.685 177.235 175.510 0.067 0.000 1.044 30 N CA 1.826 54.898 53.050 0.037 0.000 0.851 30 N CB -0.487 38.043 38.487 0.072 0.000 1.036 30 N HN 0.241 nan 8.380 nan 0.000 0.422 31 A N 0.759 123.664 122.820 0.142 0.000 1.917 31 A HA -0.170 4.150 4.320 0.000 0.000 0.219 31 A C 2.266 179.943 177.584 0.154 0.000 1.182 31 A CA 1.373 53.573 52.037 0.272 0.000 0.633 31 A CB -0.896 18.422 19.000 0.531 0.000 0.819 31 A HN 0.311 nan 8.150 nan 0.000 0.448 32 I N -0.620 119.854 120.570 -0.160 0.000 2.202 32 I HA -0.182 3.988 4.170 0.000 0.000 0.242 32 I C 2.737 178.771 176.117 -0.139 0.000 1.091 32 I CA 1.079 62.129 61.300 -0.417 0.000 1.368 32 I CB -0.757 36.942 38.000 -0.501 0.000 1.058 32 I HN 0.402 nan 8.210 nan 0.000 0.410 33 G N 1.162 109.917 108.800 -0.076 0.000 2.446 33 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 33 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 33 G C 1.430 176.332 174.900 0.003 0.000 1.168 33 G CA 0.806 45.884 45.100 -0.037 0.000 0.771 33 G HN 0.303 nan 8.290 nan 0.000 0.551 34 N N -0.120 118.609 118.700 0.049 0.000 2.104 34 N HA -0.148 4.592 4.740 0.000 0.000 0.190 34 N C 1.865 177.423 175.510 0.080 0.000 1.024 34 N CA 1.293 54.383 53.050 0.067 0.000 0.853 34 N CB -0.612 37.938 38.487 0.105 0.000 1.008 34 N HN 0.474 nan 8.380 nan 0.000 0.424 35 Y N 1.569 121.898 120.300 0.048 0.000 2.224 35 Y HA -0.042 4.508 4.550 0.000 0.000 0.289 35 Y C 2.160 178.061 175.900 0.001 0.000 1.146 35 Y CA 1.233 59.374 58.100 0.068 0.000 1.182 35 Y CB -0.285 38.283 38.460 0.181 0.000 0.983 35 Y HN -0.013 nan 8.280 nan 0.000 0.524 36 I N -0.522 120.000 120.570 -0.080 0.000 2.286 36 I HA -0.253 3.917 4.170 0.000 0.000 0.245 36 I C 2.433 178.461 176.117 -0.149 0.000 1.104 36 I CA 1.725 62.937 61.300 -0.147 0.000 1.397 36 I CB -0.702 37.257 38.000 -0.068 0.000 1.072 36 I HN 0.342 nan 8.210 nan 0.000 0.417 37 T N -2.120 112.375 114.554 -0.098 0.000 2.896 37 T HA -0.059 4.291 4.350 0.000 0.000 0.263 37 T C 1.791 176.437 174.700 -0.091 0.000 1.050 37 T CA 1.371 63.424 62.100 -0.078 0.000 1.140 37 T CB -0.225 68.616 68.868 -0.046 0.000 0.877 37 T HN 0.435 nan 8.240 nan 0.000 0.457 38 S N -0.057 115.582 115.700 -0.102 0.000 2.891 38 S HA 0.596 5.066 4.470 0.000 0.000 0.247 38 S C 1.765 176.275 174.600 -0.149 0.000 1.063 38 S CA 0.420 58.563 58.200 -0.096 0.000 0.857 38 S CB 0.217 63.385 63.200 -0.053 0.000 0.800 38 S HN 1.218 nan 8.310 nan 0.000 0.540 39 G N 1.150 109.839 108.800 -0.184 0.000 2.276 39 G HA2 -0.084 3.876 3.960 0.000 0.000 0.177 39 G HA3 -0.084 3.876 3.960 0.000 0.000 0.177 39 G C -0.345 174.537 174.900 -0.030 0.000 1.017 39 G CA -0.101 44.846 45.100 -0.255 0.000 0.750 39 G HN 0.624 nan 8.290 nan 0.000 0.506 40 E N 0.636 120.855 120.200 0.031 0.000 2.344 40 E HA 0.463 4.813 4.350 0.000 0.000 0.270 40 E C -0.302 176.403 176.600 0.175 0.000 1.021 40 E CA -0.371 56.075 56.400 0.076 0.000 0.887 40 E CB 0.411 30.146 29.700 0.059 0.000 0.997 40 E HN 0.102 nan 8.360 nan 0.000 0.429 41 L N 5.861 127.119 121.223 0.058 0.000 2.334 41 L HA 0.459 4.799 4.340 0.000 0.000 0.272 41 L C -2.074 174.782 176.870 -0.022 0.000 1.020 41 L CA -2.008 52.813 54.840 -0.030 0.000 0.812 41 L CB 0.926 42.836 42.059 -0.248 0.000 1.264 41 L HN 0.594 nan 8.230 nan 0.000 0.439 42 P HA 0.176 nan 4.420 nan 0.000 0.272 42 P C -1.364 175.898 177.300 -0.065 0.000 1.230 42 P CA -0.516 62.592 63.100 0.013 0.000 0.788 42 P CB 0.326 32.094 31.700 0.113 0.000 0.949 43 D N 1.683 122.042 120.400 -0.069 0.000 2.295 43 D HA -0.001 4.639 4.640 0.000 0.000 0.248 43 D C 0.558 176.800 176.300 -0.097 0.000 1.154 43 D CA -0.350 53.605 54.000 -0.075 0.000 0.857 43 D CB 0.901 41.666 40.800 -0.059 0.000 1.117 43 D HN 0.213 nan 8.370 nan 0.000 0.468 44 E N 2.374 122.526 120.200 -0.080 0.000 2.284 44 E HA -0.251 4.099 4.350 0.000 0.000 0.200 44 E C 1.254 177.806 176.600 -0.079 0.000 1.008 44 E CA 0.859 57.214 56.400 -0.075 0.000 0.829 44 E CB -0.168 29.504 29.700 -0.047 0.000 0.744 44 E HN 0.649 nan 8.360 nan 0.000 0.491 45 N N 0.574 119.230 118.700 -0.074 0.000 2.171 45 N HA -0.079 4.661 4.740 0.000 0.000 0.184 45 N C 1.658 177.115 175.510 -0.087 0.000 1.021 45 N CA 1.546 54.556 53.050 -0.067 0.000 0.854 45 N CB -0.118 38.338 38.487 -0.051 0.000 0.994 45 N HN 0.111 nan 8.380 nan 0.000 0.426 46 A N 0.622 123.373 122.820 -0.114 0.000 1.930 46 A HA -0.064 4.256 4.320 0.000 0.000 0.217 46 A C 2.191 179.652 177.584 -0.206 0.000 1.175 46 A CA 1.032 52.983 52.037 -0.144 0.000 0.627 46 A CB -0.439 18.466 19.000 -0.158 0.000 0.815 46 A HN 0.327 nan 8.150 nan 0.000 0.443 47 R N -0.285 120.061 120.500 -0.257 0.000 2.073 47 R HA -0.081 4.259 4.340 0.000 0.000 0.234 47 R C 1.900 178.110 176.300 -0.150 0.000 1.134 47 R CA 1.335 57.259 56.100 -0.294 0.000 0.952 47 R CB -0.259 29.889 30.300 -0.254 0.000 0.850 47 R HN 0.242 nan 8.270 nan 0.000 0.433 48 K N 0.640 120.979 120.400 -0.102 0.000 2.281 48 K HA -0.191 4.129 4.320 0.000 0.000 0.203 48 K C 1.883 178.450 176.600 -0.055 0.000 1.046 48 K CA 1.178 57.428 56.287 -0.061 0.000 0.938 48 K CB -0.032 32.440 32.500 -0.048 0.000 0.737 48 K HN 0.104 nan 8.250 nan 0.000 0.458 49 Q N -0.329 119.429 119.800 -0.071 0.000 2.425 49 Q HA 0.043 4.383 4.340 0.000 0.000 0.204 49 Q C 0.380 176.353 176.000 -0.045 0.000 0.933 49 Q CA 0.822 56.594 55.803 -0.052 0.000 0.939 49 Q CB 0.446 29.150 28.738 -0.057 0.000 1.044 49 Q HN 0.423 nan 8.270 nan 0.000 0.513 50 G N -0.206 108.557 108.800 -0.062 0.000 2.173 50 G HA2 -0.203 3.757 3.960 0.000 0.000 0.174 50 G HA3 -0.203 3.757 3.960 0.000 0.000 0.174 50 G C 0.397 175.264 174.900 -0.055 0.000 1.025 50 G CA 0.223 45.305 45.100 -0.031 0.000 0.706 50 G HN 0.328 nan 8.290 nan 0.000 0.499 51 L N -0.742 120.376 121.223 -0.175 0.000 1.970 51 L HA 0.123 4.463 4.340 0.000 0.000 0.212 51 L C 1.981 178.811 176.870 -0.066 0.000 1.071 51 L CA 1.883 56.563 54.840 -0.266 0.000 0.751 51 L CB -0.147 41.502 42.059 -0.683 0.000 0.889 51 L HN 0.436 nan 8.230 nan 0.000 0.432 52 F N -0.886 119.071 119.950 0.011 0.000 2.916 52 F HA 0.217 4.744 4.527 0.000 0.000 0.294 52 F C 0.141 175.927 175.800 -0.024 0.000 1.189 52 F CA -0.798 57.199 58.000 -0.005 0.000 1.369 52 F CB 0.454 39.474 39.000 0.034 0.000 0.961 52 F HN -0.204 nan 8.300 nan 0.000 0.508 53 V N 0.384 120.384 119.914 0.142 0.000 2.532 53 V HA 0.212 4.332 4.120 0.000 0.000 0.295 53 V C -0.097 176.088 176.094 0.151 0.000 1.041 53 V CA -0.975 61.407 62.300 0.135 0.000 0.926 53 V CB 1.311 33.207 31.823 0.122 0.000 0.992 53 V HN 0.132 nan 8.190 nan 0.000 0.457 54 Y N 5.462 125.898 120.300 0.227 0.000 2.480 54 Y HA 0.205 4.755 4.550 0.000 0.000 0.338 54 Y C -1.746 174.272 175.900 0.197 0.000 1.220 54 Y CA -1.258 56.993 58.100 0.252 0.000 1.430 54 Y CB 0.233 38.832 38.460 0.231 0.000 1.311 54 Y HN 0.489 nan 8.280 nan 0.000 0.575 55 P HA 0.063 nan 4.420 nan 0.000 0.273 55 P C -0.935 176.486 177.300 0.203 0.000 1.250 55 P CA -0.320 62.924 63.100 0.240 0.000 0.793 55 P CB 0.792 32.621 31.700 0.216 0.000 1.011 56 S N 0.417 116.203 115.700 0.143 0.000 2.557 56 S HA 0.622 5.092 4.470 0.000 0.000 0.291 56 S C -1.529 173.121 174.600 0.083 0.000 1.116 56 S CA -0.606 57.661 58.200 0.112 0.000 0.992 56 S CB 0.084 63.349 63.200 0.109 0.000 1.028 56 S HN 0.283 nan 8.310 nan 0.000 0.484 57 L N 4.667 125.927 121.223 0.062 0.000 2.313 57 L HA 0.760 5.100 4.340 0.000 0.000 0.283 57 L C -0.708 176.186 176.870 0.040 0.000 1.013 57 L CA 0.338 55.209 54.840 0.052 0.000 0.816 57 L CB 1.729 43.822 42.059 0.057 0.000 1.236 57 L HN 0.703 nan 8.230 nan 0.000 0.419 58 T N 4.355 118.941 114.554 0.055 0.000 2.848 58 T HA 0.673 5.023 4.350 0.000 0.000 0.285 58 T C -0.985 173.775 174.700 0.101 0.000 0.995 58 T CA -0.455 61.694 62.100 0.082 0.000 0.970 58 T CB 1.682 70.610 68.868 0.100 0.000 0.976 58 T HN 0.325 nan 8.240 nan 0.000 0.441 59 V N 3.409 123.421 119.914 0.163 0.000 2.487 59 V HA 0.612 4.732 4.120 0.000 0.000 0.298 59 V C -0.066 176.220 176.094 0.320 0.000 1.028 59 V CA -0.655 61.779 62.300 0.224 0.000 0.860 59 V CB 2.087 34.050 31.823 0.234 0.000 0.991 59 V HN 1.023 nan 8.190 nan 0.000 0.427 60 T N 3.683 118.416 114.554 0.298 0.000 2.856 60 T HA 0.543 4.893 4.350 0.000 0.000 0.283 60 T C -1.442 173.393 174.700 0.226 0.000 1.008 60 T CA -0.411 61.850 62.100 0.269 0.000 0.997 60 T CB 1.735 70.749 68.868 0.243 0.000 0.992 60 T HN 0.663 nan 8.240 nan 0.000 0.454 61 W N 4.055 125.260 121.300 -0.159 0.000 2.781 61 W HA 0.355 5.015 4.660 0.000 0.000 0.333 61 W C 0.625 177.051 176.519 -0.155 0.000 1.047 61 W CA -1.518 55.645 57.345 -0.303 0.000 1.236 61 W CB 1.201 30.098 29.460 -0.937 0.000 1.394 61 W HN 0.802 nan 8.180 nan 0.000 0.466 62 D N 2.478 122.609 120.400 -0.448 0.000 2.218 62 D HA -0.030 4.611 4.640 0.000 0.000 0.204 62 D C 1.440 177.283 176.300 -0.762 0.000 0.976 62 D CA 1.443 55.159 54.000 -0.473 0.000 0.853 62 D CB -0.125 40.473 40.800 -0.336 0.000 0.939 62 D HN 0.883 nan 8.370 nan 0.000 0.481 63 G N 0.461 108.252 108.800 -1.681 0.000 2.148 63 G HA2 -0.206 3.754 3.960 0.000 0.000 0.203 63 G HA3 -0.206 3.754 3.960 0.000 0.000 0.203 63 G C 0.124 174.347 174.900 -1.129 0.000 0.993 63 G CA 0.264 44.294 45.100 -1.784 0.000 0.661 63 G HN 0.843 nan 8.290 nan 0.000 0.518 64 S N -0.398 114.809 115.700 -0.821 0.000 2.733 64 S HA 0.832 5.302 4.470 0.000 0.000 0.294 64 S C -0.634 173.944 174.600 -0.036 0.000 1.149 64 S CA 0.119 58.152 58.200 -0.278 0.000 1.034 64 S CB 2.780 65.857 63.200 -0.205 0.000 1.015 64 S HN 0.752 nan 8.310 nan 0.000 0.486 65 T N 1.940 116.563 114.554 0.115 0.000 2.923 65 T HA 0.484 4.834 4.350 0.000 0.000 0.311 65 T C 1.433 176.167 174.700 0.058 0.000 1.183 65 T CA -0.288 61.891 62.100 0.132 0.000 1.020 65 T CB 1.683 70.685 68.868 0.223 0.000 1.165 65 T HN 0.807 nan 8.240 nan 0.000 0.482 66 T N 0.950 115.513 114.554 0.015 0.000 2.428 66 T HA -0.191 4.159 4.350 0.000 0.000 0.248 66 T C 0.729 175.427 174.700 -0.004 0.000 1.284 66 T CA 1.578 63.676 62.100 -0.003 0.000 1.217 66 T CB -0.598 68.259 68.868 -0.017 0.000 0.864 66 T HN 0.767 nan 8.240 nan 0.000 0.402 67 N N 2.125 120.807 118.700 -0.031 0.000 2.746 67 N HA 0.394 5.134 4.740 0.000 0.000 0.250 67 N C -3.550 171.908 175.510 -0.088 0.000 1.146 67 N CA -1.657 51.371 53.050 -0.037 0.000 0.828 67 N CB 1.106 39.572 38.487 -0.035 0.000 1.158 67 N HN 0.255 nan 8.380 nan 0.000 0.519 68 P HA 0.228 nan 4.420 nan 0.000 0.268 68 P C -2.445 174.767 177.300 -0.147 0.000 1.204 68 P CA -0.571 62.389 63.100 -0.233 0.000 0.768 68 P CB -0.024 31.638 31.700 -0.063 0.000 0.842 69 P HA -0.026 nan 4.420 nan 0.000 0.257 69 P C 0.443 177.718 177.300 -0.043 0.000 1.189 69 P CA 0.511 63.551 63.100 -0.099 0.000 0.780 69 P CB 0.214 31.853 31.700 -0.102 0.000 0.772 70 K N 1.522 121.898 120.400 -0.040 0.000 2.358 70 K HA 0.124 4.444 4.320 0.000 0.000 0.197 70 K C 0.893 177.469 176.600 -0.041 0.000 1.025 70 K CA 0.523 56.797 56.287 -0.022 0.000 1.104 70 K CB 0.381 32.877 32.500 -0.007 0.000 0.855 70 K HN 0.319 nan 8.250 nan 0.000 0.531 71 T N -0.109 114.407 114.554 -0.063 0.000 2.978 71 T HA 0.090 4.440 4.350 0.000 0.000 0.248 71 T C 0.797 175.431 174.700 -0.110 0.000 1.018 71 T CA -0.250 61.807 62.100 -0.072 0.000 1.026 71 T CB 0.682 69.513 68.868 -0.062 0.000 1.032 71 T HN 0.098 nan 8.240 nan 0.000 0.485 72 R N 1.496 121.902 120.500 -0.157 0.000 2.585 72 R HA 0.286 4.626 4.340 0.000 0.000 0.275 72 R C 1.392 177.530 176.300 -0.270 0.000 1.018 72 R CA 0.255 56.189 56.100 -0.276 0.000 1.072 72 R CB 0.293 30.380 30.300 -0.355 0.000 0.953 72 R HN 0.226 nan 8.270 nan 0.000 0.419 73 A N 5.287 127.924 122.820 -0.305 0.000 1.969 73 A HA -0.002 4.318 4.320 0.000 0.000 0.218 73 A C 0.302 177.860 177.584 -0.043 0.000 1.169 73 A CA 1.008 52.979 52.037 -0.110 0.000 0.635 73 A CB -0.310 18.735 19.000 0.075 0.000 0.810 73 A HN 0.686 nan 8.150 nan 0.000 0.445 74 F N -4.926 114.993 119.950 -0.051 0.000 2.764 74 F HA 0.659 5.186 4.527 0.000 0.000 0.347 74 F C 0.911 176.624 175.800 -0.145 0.000 1.151 74 F CA -1.294 56.657 58.000 -0.081 0.000 1.021 74 F CB 0.353 39.314 39.000 -0.066 0.000 1.438 74 F HN 0.396 nan 8.300 nan 0.000 0.516 75 G N 0.971 109.848 108.800 0.129 0.000 2.305 75 G HA2 -0.254 3.706 3.960 0.000 0.000 0.287 75 G HA3 -0.254 3.706 3.960 0.000 0.000 0.287 75 G C -0.129 174.571 174.900 -0.332 0.000 1.036 75 G CA 0.532 45.571 45.100 -0.101 0.000 0.887 75 G HN 0.873 nan 8.290 nan 0.000 0.505 76 R N -1.471 118.770 120.500 -0.431 0.000 2.888 76 R HA 0.759 5.099 4.340 0.000 0.000 0.266 76 R C -1.025 174.787 176.300 -0.814 0.000 1.020 76 R CA -0.949 54.861 56.100 -0.483 0.000 0.963 76 R CB 0.923 31.106 30.300 -0.196 0.000 1.197 76 R HN 0.009 nan 8.270 nan 0.000 0.481 77 F N -0.151 119.372 119.950 -0.711 0.000 2.469 77 F HA 0.322 4.849 4.527 0.000 0.000 0.332 77 F C 1.238 176.861 175.800 -0.295 0.000 1.103 77 F CA -0.329 57.242 58.000 -0.716 0.000 0.979 77 F CB 2.419 40.676 39.000 -1.238 0.000 1.137 77 F HN 0.509 nan 8.300 nan 0.000 0.463 78 T N 0.409 114.975 114.554 0.020 0.000 2.976 78 T HA 0.012 4.362 4.350 0.000 0.000 0.257 78 T C -0.293 174.571 174.700 0.273 0.000 1.051 78 T CA 1.129 63.295 62.100 0.111 0.000 1.141 78 T CB -0.232 68.710 68.868 0.122 0.000 0.881 78 T HN 0.721 nan 8.240 nan 0.000 0.461 79 H N -1.280 118.054 119.070 0.439 0.000 2.942 79 H HA 0.786 5.342 4.556 0.000 0.000 0.316 79 H C -0.914 174.744 175.328 0.550 0.000 1.323 79 H CA -1.217 55.084 56.048 0.422 0.000 1.144 79 H CB 0.591 30.505 29.762 0.254 0.000 1.866 79 H HN 0.020 nan 8.280 nan 0.000 0.545 80 A N 0.005 123.138 122.820 0.523 0.000 2.302 80 A HA 0.803 5.123 4.320 0.000 0.000 0.285 80 A C 0.740 178.518 177.584 0.323 0.000 1.105 80 A CA 0.296 52.504 52.037 0.285 0.000 0.816 80 A CB -0.237 18.679 19.000 -0.141 0.000 1.067 80 A HN 1.709 nan 8.150 nan 0.000 0.489 81 G N -0.673 108.244 108.800 0.194 0.000 2.340 81 G HA2 0.402 4.362 3.960 0.000 0.000 0.282 81 G HA3 0.402 4.362 3.960 0.000 0.000 0.282 81 G C -0.766 174.190 174.900 0.093 0.000 1.312 81 G CA -0.167 44.976 45.100 0.072 0.000 0.942 81 G HN 1.158 nan 8.290 nan 0.000 0.495 82 S N -0.325 115.364 115.700 -0.018 0.000 2.454 82 S HA 0.745 5.215 4.470 0.000 0.000 0.306 82 S C -1.452 173.132 174.600 -0.027 0.000 1.100 82 S CA -0.287 57.970 58.200 0.094 0.000 1.087 82 S CB 1.006 64.267 63.200 0.102 0.000 1.019 82 S HN 0.479 nan 8.310 nan 0.000 0.480 83 Y N 1.009 121.391 120.300 0.136 0.000 2.341 83 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 83 Y C 0.666 176.571 175.900 0.008 0.000 0.965 83 Y CA -0.636 57.509 58.100 0.075 0.000 1.108 83 Y CB 1.935 40.426 38.460 0.051 0.000 1.180 83 Y HN 0.533 nan 8.280 nan 0.000 0.458 84 T N 1.115 115.731 114.554 0.104 0.000 2.887 84 T HA 0.789 5.139 4.350 0.000 0.000 0.292 84 T C -1.198 173.490 174.700 -0.021 0.000 1.087 84 T CA -0.412 61.713 62.100 0.041 0.000 1.009 84 T CB 1.833 70.740 68.868 0.064 0.000 1.203 84 T HN 0.695 nan 8.240 nan 0.000 0.518 85 T N 1.146 115.684 114.554 -0.028 0.000 3.128 85 T HA 0.479 4.829 4.350 0.000 0.000 0.363 85 T C -0.837 173.852 174.700 -0.018 0.000 1.610 85 T CA -0.330 61.740 62.100 -0.050 0.000 1.126 85 T CB 0.858 69.653 68.868 -0.122 0.000 1.416 85 T HN 0.982 nan 8.240 nan 0.000 0.480 86 T N 3.165 117.703 114.554 -0.026 0.000 2.907 86 T HA 0.656 5.006 4.350 0.000 0.000 0.298 86 T C 0.118 174.768 174.700 -0.083 0.000 1.017 86 T CA -0.774 61.318 62.100 -0.015 0.000 1.118 86 T CB 0.321 69.149 68.868 -0.067 0.000 0.948 86 T HN 0.467 nan 8.240 nan 0.000 0.531 87 I N 1.667 122.229 120.570 -0.013 0.000 2.530 87 I HA 0.524 4.694 4.170 0.000 0.000 0.297 87 I C 0.453 176.558 176.117 -0.020 0.000 1.011 87 I CA -0.454 60.820 61.300 -0.044 0.000 1.107 87 I CB 1.935 39.945 38.000 0.016 0.000 1.285 87 I HN 0.859 nan 8.210 nan 0.000 0.436 88 T N 4.950 119.426 114.554 -0.131 0.000 2.906 88 T HA 0.421 4.771 4.350 0.000 0.000 0.295 88 T C -0.236 174.287 174.700 -0.296 0.000 1.075 88 T CA -0.443 61.548 62.100 -0.182 0.000 1.005 88 T CB 0.899 69.792 68.868 0.043 0.000 1.136 88 T HN 0.611 nan 8.240 nan 0.000 0.498 89 R N 1.315 121.380 120.500 -0.724 0.000 3.158 89 R HA -0.131 4.209 4.340 0.000 0.000 0.244 89 R C -2.321 173.967 176.300 -0.019 0.000 0.900 89 R CA 0.418 56.346 56.100 -0.287 0.000 0.618 89 R CB -2.091 28.217 30.300 0.013 0.000 1.061 89 R HN 0.587 nan 8.270 nan 0.000 0.471 90 P HA -0.139 nan 4.420 nan 0.000 0.216 90 P C 1.352 178.704 177.300 0.087 0.000 1.153 90 P CA 1.304 64.438 63.100 0.056 0.000 0.858 90 P CB 0.143 31.868 31.700 0.042 0.000 0.789 91 T N 0.072 114.657 114.554 0.053 0.000 2.708 91 T HA -0.164 4.186 4.350 0.000 0.000 0.266 91 T C 1.676 176.367 174.700 -0.016 0.000 1.037 91 T CA 1.195 63.315 62.100 0.034 0.000 1.146 91 T CB -1.024 67.867 68.868 0.039 0.000 0.865 91 T HN 0.022 nan 8.240 nan 0.000 0.435 92 L N 0.335 121.508 121.223 -0.084 0.000 2.079 92 L HA 0.016 4.356 4.340 0.000 0.000 0.210 92 L C 1.248 177.893 176.870 -0.375 0.000 1.081 92 L CA 1.794 56.468 54.840 -0.275 0.000 0.752 92 L CB -0.613 41.178 42.059 -0.446 0.000 0.896 92 L HN 0.218 nan 8.230 nan 0.000 0.433 93 F N -1.208 118.726 119.950 -0.027 0.000 2.641 93 F HA 0.239 4.766 4.527 0.000 0.000 0.302 93 F C 2.068 177.896 175.800 0.047 0.000 1.098 93 F CA -0.005 58.004 58.000 0.016 0.000 1.318 93 F CB -0.329 38.690 39.000 0.032 0.000 1.035 93 F HN 0.021 nan 8.300 nan 0.000 0.551 94 R N 0.801 121.380 120.500 0.132 0.000 2.136 94 R HA -0.215 4.125 4.340 0.000 0.000 0.242 94 R C 2.063 178.401 176.300 0.063 0.000 1.131 94 R CA 2.509 58.658 56.100 0.081 0.000 0.937 94 R CB -0.983 29.341 30.300 0.040 0.000 0.863 94 R HN 0.117 nan 8.270 nan 0.000 0.435 95 S N -0.592 115.144 115.700 0.059 0.000 2.351 95 S HA -0.202 4.268 4.470 0.000 0.000 0.220 95 S C 1.608 176.225 174.600 0.028 0.000 1.035 95 S CA 1.425 59.647 58.200 0.036 0.000 1.031 95 S CB -0.786 62.439 63.200 0.041 0.000 0.928 95 S HN 0.519 nan 8.310 nan 0.000 0.433 96 Y N 2.334 122.614 120.300 -0.034 0.000 2.053 96 Y HA -0.193 4.357 4.550 0.000 0.000 0.277 96 Y C 2.017 177.808 175.900 -0.183 0.000 1.159 96 Y CA 1.541 59.588 58.100 -0.088 0.000 1.125 96 Y CB -0.661 37.812 38.460 0.022 0.000 0.969 96 Y HN 0.142 nan 8.280 nan 0.000 0.492 97 L N 0.125 121.285 121.223 -0.105 0.000 2.042 97 L HA -0.270 4.070 4.340 0.000 0.000 0.210 97 L C 2.349 179.048 176.870 -0.285 0.000 1.076 97 L CA 1.815 56.502 54.840 -0.255 0.000 0.749 97 L CB -0.781 41.288 42.059 0.018 0.000 0.893 97 L HN 0.335 nan 8.230 nan 0.000 0.432 98 N N 0.227 118.830 118.700 -0.162 0.000 2.058 98 N HA -0.259 4.481 4.740 0.000 0.000 0.191 98 N C 1.838 177.234 175.510 -0.191 0.000 1.037 98 N CA 1.652 54.619 53.050 -0.137 0.000 0.848 98 N CB -0.087 38.356 38.487 -0.073 0.000 1.021 98 N HN 0.271 nan 8.380 nan 0.000 0.422 99 E N -0.425 119.642 120.200 -0.222 0.000 2.049 99 E HA -0.290 4.060 4.350 0.000 0.000 0.198 99 E C 1.613 178.023 176.600 -0.316 0.000 1.007 99 E CA 1.336 57.600 56.400 -0.228 0.000 0.809 99 E CB -0.051 29.508 29.700 -0.236 0.000 0.749 99 E HN 0.443 nan 8.360 nan 0.000 0.450 100 Q N 0.380 119.823 119.800 -0.595 0.000 2.020 100 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 100 Q C 2.568 178.315 176.000 -0.422 0.000 0.982 100 Q CA 1.050 56.410 55.803 -0.738 0.000 0.838 100 Q CB -0.545 27.177 28.738 -1.694 0.000 0.899 100 Q HN 0.409 nan 8.270 nan 0.000 0.423 101 L N 0.447 121.469 121.223 -0.334 0.000 2.079 101 L HA -0.187 4.153 4.340 0.000 0.000 0.210 101 L C 2.402 179.270 176.870 -0.003 0.000 1.081 101 L CA 1.360 56.161 54.840 -0.065 0.000 0.752 101 L CB -0.639 41.393 42.059 -0.044 0.000 0.896 101 L HN 0.238 nan 8.230 nan 0.000 0.433 102 T N 0.132 114.656 114.554 -0.050 0.000 2.746 102 T HA -0.159 4.191 4.350 0.000 0.000 0.267 102 T C 1.957 176.709 174.700 0.087 0.000 1.039 102 T CA 1.140 63.261 62.100 0.035 0.000 1.142 102 T CB -0.181 68.683 68.868 -0.007 0.000 0.866 102 T HN 0.196 nan 8.240 nan 0.000 0.444 103 L N 0.363 121.596 121.223 0.016 0.000 2.017 103 L HA -0.043 4.297 4.340 0.000 0.000 0.208 103 L C 2.399 179.328 176.870 0.098 0.000 1.073 103 L CA 1.227 56.088 54.840 0.035 0.000 0.745 103 L CB -0.518 41.536 42.059 -0.009 0.000 0.894 103 L HN 0.269 nan 8.230 nan 0.000 0.432 104 L N -2.141 119.124 121.223 0.069 0.000 2.217 104 L HA -0.209 4.131 4.340 0.000 0.000 0.211 104 L C 2.515 179.562 176.870 0.295 0.000 1.107 104 L CA 0.806 55.720 54.840 0.123 0.000 0.783 104 L CB -0.578 41.489 42.059 0.013 0.000 0.919 104 L HN 0.202 nan 8.230 nan 0.000 0.442 105 Y N 1.057 121.431 120.300 0.123 0.000 2.153 105 Y HA -0.229 4.321 4.550 0.000 0.000 0.289 105 Y C 2.679 178.659 175.900 0.133 0.000 1.127 105 Y CA 1.609 59.787 58.100 0.130 0.000 1.131 105 Y CB -0.117 38.390 38.460 0.079 0.000 0.995 105 Y HN 0.149 nan 8.280 nan 0.000 0.505 106 Q N -0.412 119.482 119.800 0.156 0.000 1.984 106 Q HA -0.156 4.184 4.340 0.000 0.000 0.196 106 Q C 1.844 177.858 176.000 0.025 0.000 0.975 106 Q CA 1.369 57.193 55.803 0.035 0.000 0.827 106 Q CB -0.234 28.553 28.738 0.083 0.000 0.894 106 Q HN 0.449 nan 8.270 nan 0.000 0.438 107 D N -0.441 119.995 120.400 0.060 0.000 2.265 107 D HA -0.138 4.502 4.640 0.000 0.000 0.208 107 D C 0.915 177.128 176.300 -0.145 0.000 0.977 107 D CA 1.370 55.346 54.000 -0.040 0.000 0.871 107 D CB 0.174 40.954 40.800 -0.033 0.000 0.925 107 D HN 0.315 nan 8.370 nan 0.000 0.485 108 Y N -1.020 119.304 120.300 0.040 0.000 2.448 108 Y HA 0.282 4.832 4.550 0.000 0.000 0.257 108 Y C 1.353 177.378 175.900 0.209 0.000 1.089 108 Y CA 0.029 58.203 58.100 0.122 0.000 1.245 108 Y CB 0.903 39.328 38.460 -0.060 0.000 1.282 108 Y HN -0.105 nan 8.280 nan 0.000 0.529 109 G N 1.714 110.633 108.800 0.198 0.000 2.359 109 G HA2 -0.086 3.874 3.960 0.000 0.000 0.298 109 G HA3 -0.086 3.874 3.960 0.000 0.000 0.298 109 G C 0.115 175.144 174.900 0.215 0.000 1.030 109 G CA 0.175 45.312 45.100 0.062 0.000 1.149 109 G HN 0.598 nan 8.290 nan 0.000 0.512 110 A N 0.182 123.174 122.820 0.288 0.000 2.302 110 A HA 0.684 5.005 4.320 0.000 0.000 0.285 110 A C 0.207 178.009 177.584 0.362 0.000 1.105 110 A CA -0.252 52.002 52.037 0.361 0.000 0.816 110 A CB 0.609 19.845 19.000 0.393 0.000 1.067 110 A HN 1.211 nan 8.150 nan 0.000 0.489 111 H N 1.463 120.671 119.070 0.231 0.000 2.723 111 H HA 0.523 5.079 4.556 0.000 0.000 0.294 111 H C -0.643 174.806 175.328 0.203 0.000 1.079 111 H CA -0.252 55.917 56.048 0.202 0.000 1.411 111 H CB -0.020 29.825 29.762 0.139 0.000 1.439 111 H HN 0.449 nan 8.280 nan 0.000 0.474 112 I N 4.681 125.135 120.570 -0.194 0.000 2.359 112 I HA 0.273 4.443 4.170 0.000 0.000 0.294 112 I C -0.244 175.682 176.117 -0.319 0.000 0.987 112 I CA -0.553 60.654 61.300 -0.155 0.000 1.225 112 I CB 1.358 39.340 38.000 -0.031 0.000 1.366 112 I HN 0.659 nan 8.210 nan 0.000 0.466 113 S N 5.307 120.906 115.700 -0.168 0.000 2.540 113 S HA 0.761 5.231 4.470 0.000 0.000 0.275 113 S C -1.106 173.494 174.600 -0.001 0.000 1.123 113 S CA -0.696 57.448 58.200 -0.094 0.000 0.907 113 S CB 2.086 65.257 63.200 -0.049 0.000 1.081 113 S HN 0.268 nan 8.310 nan 0.000 0.476 114 V N 4.133 124.059 119.914 0.020 0.000 2.540 114 V HA 0.782 4.902 4.120 0.000 0.000 0.302 114 V C -0.830 175.299 176.094 0.059 0.000 1.035 114 V CA -0.401 61.927 62.300 0.047 0.000 0.873 114 V CB 1.447 33.300 31.823 0.049 0.000 0.992 114 V HN 1.042 nan 8.190 nan 0.000 0.428 115 Q N 4.348 124.191 119.800 0.072 0.000 2.534 115 Q HA 0.588 4.928 4.340 0.000 0.000 0.290 115 Q C -3.276 172.775 176.000 0.086 0.000 0.991 115 Q CA -2.393 53.453 55.803 0.072 0.000 0.783 115 Q CB 1.761 30.538 28.738 0.065 0.000 1.470 115 Q HN 0.345 nan 8.270 nan 0.000 0.406 116 P HA 0.069 nan 4.420 nan 0.000 0.268 116 P C -0.225 177.127 177.300 0.088 0.000 1.204 116 P CA 0.413 63.567 63.100 0.090 0.000 0.768 116 P CB 0.756 32.494 31.700 0.063 0.000 0.842 117 S N 2.539 118.312 115.700 0.122 0.000 2.671 117 S HA 0.207 4.677 4.470 0.000 0.000 0.272 117 S C 0.709 175.327 174.600 0.029 0.000 1.174 117 S CA -0.315 57.947 58.200 0.104 0.000 1.004 117 S CB 0.566 63.893 63.200 0.211 0.000 1.077 117 S HN 0.311 nan 8.310 nan 0.000 0.553 118 Q N 0.049 119.779 119.800 -0.116 0.000 2.282 118 Q HA 0.225 4.565 4.340 0.000 0.000 0.206 118 Q C -0.514 175.328 176.000 -0.263 0.000 0.878 118 Q CA 0.238 55.915 55.803 -0.210 0.000 0.944 118 Q CB -0.052 28.511 28.738 -0.292 0.000 1.100 118 Q HN 0.647 nan 8.270 nan 0.000 0.509 119 H N 0.905 120.075 119.070 0.166 0.000 2.488 119 H HA 0.335 4.891 4.556 0.000 0.000 0.322 119 H C -0.100 175.412 175.328 0.307 0.000 1.078 119 H CA -0.155 56.031 56.048 0.230 0.000 1.260 119 H CB 1.082 30.991 29.762 0.244 0.000 1.425 119 H HN 0.053 nan 8.280 nan 0.000 0.471 120 E N 2.876 123.287 120.200 0.352 0.000 2.301 120 E HA 0.248 4.598 4.350 0.000 0.000 0.275 120 E C 0.241 176.974 176.600 0.222 0.000 1.030 120 E CA -0.635 55.922 56.400 0.262 0.000 0.852 120 E CB 1.791 31.646 29.700 0.258 0.000 1.060 120 E HN 0.441 nan 8.360 nan 0.000 0.401 121 I N 4.298 124.838 120.570 -0.051 0.000 2.452 121 I HA 0.077 4.247 4.170 0.000 0.000 0.287 121 I C -2.109 174.032 176.117 0.039 0.000 1.079 121 I CA -1.910 59.277 61.300 -0.189 0.000 1.387 121 I CB 0.228 37.967 38.000 -0.436 0.000 1.404 121 I HN 0.128 nan 8.210 nan 0.000 0.522 122 P HA -0.088 nan 4.420 nan 0.000 0.263 122 P C 0.266 177.426 177.300 -0.232 0.000 1.195 122 P CA 0.032 63.072 63.100 -0.101 0.000 0.762 122 P CB 0.226 31.771 31.700 -0.258 0.000 0.799 123 Y N 5.627 125.823 120.300 -0.173 0.000 2.228 123 Y HA -0.156 4.394 4.550 0.000 0.000 0.285 123 Y C -1.157 174.607 175.900 -0.227 0.000 1.178 123 Y CA 1.367 59.334 58.100 -0.221 0.000 1.202 123 Y CB -2.920 35.381 38.460 -0.265 0.000 0.974 123 Y HN 0.351 nan 8.280 nan 0.000 0.527 124 P HA -0.143 nan 4.420 nan 0.000 0.222 124 P C 0.733 177.884 177.300 -0.249 0.000 1.147 124 P CA 1.631 64.385 63.100 -0.576 0.000 0.790 124 P CB -0.262 30.947 31.700 -0.818 0.000 0.780 125 Y N -1.344 118.899 120.300 -0.095 0.000 2.546 125 Y HA 0.017 4.568 4.550 0.000 0.000 0.287 125 Y C 1.934 177.828 175.900 -0.010 0.000 1.158 125 Y CA -0.096 57.991 58.100 -0.022 0.000 1.307 125 Y CB -1.199 37.292 38.460 0.051 0.000 1.036 125 Y HN -0.086 nan 8.280 nan 0.000 0.532 126 V N -3.193 116.768 119.914 0.079 0.000 3.660 126 V HA 0.217 4.337 4.120 0.000 0.000 0.276 126 V C 0.721 176.815 176.094 0.001 0.000 1.317 126 V CA 0.017 62.327 62.300 0.017 0.000 1.097 126 V CB -0.346 31.443 31.823 -0.057 0.000 0.863 126 V HN 0.105 nan 8.190 nan 0.000 0.438 127 I N 2.634 123.212 120.570 0.014 0.000 2.270 127 I HA 0.125 4.295 4.170 0.000 0.000 0.300 127 I C 1.513 177.633 176.117 0.005 0.000 1.186 127 I CA 0.200 61.501 61.300 0.003 0.000 1.431 127 I CB 0.258 38.268 38.000 0.016 0.000 1.485 127 I HN 0.219 nan 8.210 nan 0.000 0.650 128 D N 4.344 124.744 120.400 -0.001 0.000 2.126 128 D HA -0.161 4.479 4.640 0.000 0.000 0.190 128 D C 1.742 178.038 176.300 -0.007 0.000 1.001 128 D CA 1.909 55.908 54.000 -0.001 0.000 0.841 128 D CB 0.170 40.965 40.800 -0.008 0.000 0.949 128 D HN 0.550 nan 8.370 nan 0.000 0.446 129 G N -0.890 107.904 108.800 -0.011 0.000 2.519 129 G HA2 0.114 4.074 3.960 0.000 0.000 0.161 129 G HA3 0.114 4.074 3.960 0.000 0.000 0.161 129 G C -0.076 174.819 174.900 -0.009 0.000 1.671 129 G CA 0.739 45.833 45.100 -0.011 0.000 1.028 129 G HN 0.443 nan 8.290 nan 0.000 0.486 130 S N -0.337 115.357 115.700 -0.009 0.000 2.565 130 S HA 0.507 4.977 4.470 0.000 0.000 0.290 130 S C -0.560 174.034 174.600 -0.009 0.000 1.150 130 S CA -0.697 57.498 58.200 -0.008 0.000 1.058 130 S CB 1.937 65.134 63.200 -0.005 0.000 1.032 130 S HN 0.469 nan 8.310 nan 0.000 0.510 131 E N 1.374 121.566 120.200 -0.013 0.000 2.739 131 E HA -0.014 4.336 4.350 0.000 0.000 0.278 131 E C -0.253 176.345 176.600 -0.003 0.000 0.978 131 E CA 0.511 56.903 56.400 -0.012 0.000 0.978 131 E CB -0.043 29.641 29.700 -0.026 0.000 0.982 131 E HN 0.556 nan 8.360 nan 0.000 0.469 132 L N 1.740 122.969 121.223 0.009 0.000 2.436 132 L HA 0.212 4.552 4.340 0.000 0.000 0.265 132 L C 0.818 177.690 176.870 0.003 0.000 1.168 132 L CA 0.130 54.972 54.840 0.003 0.000 0.815 132 L CB 0.497 42.558 42.059 0.003 0.000 1.109 132 L HN 0.711 nan 8.230 nan 0.000 0.462 133 T N -0.502 114.050 114.554 -0.003 0.000 3.624 133 T HA 0.427 4.777 4.350 0.000 0.000 0.244 133 T C -0.287 174.412 174.700 -0.001 0.000 1.063 133 T CA -0.663 61.436 62.100 -0.000 0.000 1.252 133 T CB -0.194 68.673 68.868 -0.002 0.000 1.021 133 T HN 0.064 nan 8.240 nan 0.000 0.590 134 L N 2.681 123.904 121.223 0.001 0.000 2.475 134 L HA 0.473 4.813 4.340 0.000 0.000 0.253 134 L C 0.788 177.665 176.870 0.011 0.000 1.198 134 L CA -0.200 54.642 54.840 0.003 0.000 0.814 134 L CB 0.189 42.253 42.059 0.007 0.000 1.134 134 L HN 0.536 nan 8.230 nan 0.000 0.478 135 D N -0.924 119.483 120.400 0.012 0.000 2.371 135 D HA 0.137 4.777 4.640 0.000 0.000 0.242 135 D C 0.949 177.264 176.300 0.025 0.000 1.218 135 D CA -0.329 53.680 54.000 0.015 0.000 0.945 135 D CB 0.527 41.333 40.800 0.011 0.000 1.137 135 D HN 0.347 nan 8.370 nan 0.000 0.464 136 R N 0.140 120.654 120.500 0.024 0.000 2.094 136 R HA -0.130 4.210 4.340 0.000 0.000 0.239 136 R C 1.387 177.713 176.300 0.042 0.000 1.137 136 R CA 1.276 57.394 56.100 0.029 0.000 0.943 136 R CB -0.669 29.645 30.300 0.024 0.000 0.850 136 R HN 0.531 nan 8.270 nan 0.000 0.433 140 A N 1.668 124.519 122.820 0.053 0.000 1.940 140 A HA 0.133 4.453 4.320 0.000 0.000 0.219 140 A C 2.098 179.689 177.584 0.012 0.000 1.176 140 A CA 2.333 54.387 52.037 0.030 0.000 0.631 140 A CB -1.349 17.671 19.000 0.033 0.000 0.814 140 A HN 0.618 nan 8.150 nan 0.000 0.446 141 G N -0.505 108.348 108.800 0.088 0.000 2.402 141 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 141 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 141 G C 1.576 176.452 174.900 -0.040 0.000 1.162 141 G CA 0.897 46.068 45.100 0.119 0.000 0.777 141 G HN 0.416 nan 8.290 nan 0.000 0.539 142 L N 1.049 122.224 121.223 -0.079 0.000 1.994 142 L HA -0.127 4.213 4.340 0.000 0.000 0.208 142 L C 3.420 180.300 176.870 0.017 0.000 1.071 142 L CA 1.975 56.709 54.840 -0.177 0.000 0.745 142 L CB -0.812 40.968 42.059 -0.465 0.000 0.892 142 L HN 0.455 nan 8.230 nan 0.000 0.431 143 T N -2.805 111.784 114.554 0.058 0.000 2.929 143 T HA -0.257 4.093 4.350 0.000 0.000 0.271 143 T C 1.889 176.594 174.700 0.007 0.000 1.085 143 T CA 1.185 63.362 62.100 0.129 0.000 1.125 143 T CB -0.286 68.637 68.868 0.091 0.000 0.874 143 T HN 0.298 nan 8.240 nan 0.000 0.494 144 R N -0.731 119.691 120.500 -0.131 0.000 2.112 144 R HA 0.086 4.426 4.340 0.000 0.000 0.216 144 R C 1.267 177.290 176.300 -0.461 0.000 1.080 144 R CA 0.729 56.617 56.100 -0.353 0.000 0.996 144 R CB 0.029 29.977 30.300 -0.586 0.000 0.902 144 R HN 0.494 nan 8.270 nan 0.000 0.449 145 Y N -1.534 118.695 120.300 -0.119 0.000 2.444 145 Y HA 0.307 4.857 4.550 0.000 0.000 0.249 145 Y C -0.209 175.386 175.900 -0.507 0.000 1.134 145 Y CA -0.334 57.575 58.100 -0.319 0.000 1.261 145 Y CB 0.526 38.695 38.460 -0.485 0.000 1.143 145 Y HN -0.130 nan 8.280 nan 0.000 0.523 146 F N -0.011 119.943 119.950 0.007 0.000 2.594 146 F HA 0.560 5.087 4.527 0.000 0.000 0.335 146 F C -2.271 173.593 175.800 0.107 0.000 1.058 146 F CA -3.047 54.971 58.000 0.030 0.000 0.981 146 F CB 0.671 39.598 39.000 -0.121 0.000 1.289 146 F HN -0.329 nan 8.300 nan 0.000 0.490 147 P HA 0.185 nan 4.420 nan 0.000 0.271 147 P C -0.843 176.554 177.300 0.161 0.000 1.226 147 P CA -0.057 63.172 63.100 0.215 0.000 0.765 147 P CB 0.555 32.371 31.700 0.193 0.000 0.835 148 T N -1.058 113.541 114.554 0.076 0.000 2.930 148 T HA 0.611 4.961 4.350 0.000 0.000 0.290 148 T C -0.002 174.671 174.700 -0.045 0.000 1.052 148 T CA -0.862 61.208 62.100 -0.050 0.000 1.017 148 T CB 0.881 69.750 68.868 0.002 0.000 1.137 148 T HN 0.356 nan 8.240 nan 0.000 0.511 149 T N -0.461 114.032 114.554 -0.102 0.000 2.898 149 T HA 0.534 4.884 4.350 0.000 0.000 0.301 149 T C -0.447 174.253 174.700 0.000 0.000 1.049 149 T CA -0.492 61.598 62.100 -0.016 0.000 1.095 149 T CB 0.494 69.366 68.868 0.007 0.000 0.976 149 T HN 0.694 nan 8.240 nan 0.000 0.539 150 E N 1.689 121.897 120.200 0.014 0.000 2.241 150 E HA 0.355 4.705 4.350 0.000 0.000 0.263 150 E C 0.814 177.403 176.600 -0.019 0.000 0.882 150 E CA -0.765 55.638 56.400 0.005 0.000 0.769 150 E CB 1.164 30.878 29.700 0.023 0.000 1.185 150 E HN 0.449 nan 8.360 nan 0.000 0.415 151 L N 1.298 122.506 121.223 -0.026 0.000 2.051 151 L HA -0.103 4.237 4.340 0.000 0.000 0.214 151 L C 0.988 177.831 176.870 -0.045 0.000 1.076 151 L CA 1.558 56.370 54.840 -0.047 0.000 0.758 151 L CB -1.791 40.253 42.059 -0.026 0.000 0.890 151 L HN 0.557 nan 8.230 nan 0.000 0.433 152 A N 1.108 123.915 122.820 -0.022 0.000 2.473 152 A HA 0.347 4.667 4.320 0.000 0.000 0.282 152 A C 0.372 177.943 177.584 -0.022 0.000 1.163 152 A CA 0.145 52.172 52.037 -0.016 0.000 0.827 152 A CB -0.420 18.579 19.000 -0.002 0.000 1.098 152 A HN 0.573 nan 8.150 nan 0.000 0.515 169 S N 1.958 117.650 115.700 -0.014 0.000 2.578 169 S HA 0.586 5.056 4.470 0.000 0.000 0.301 169 S C -2.747 171.854 174.600 0.001 0.000 1.091 169 S CA -1.192 56.967 58.200 -0.068 0.000 1.032 169 S CB 2.018 65.105 63.200 -0.188 0.000 1.064 169 S HN -0.206 nan 8.310 nan 0.000 0.508 170 P HA 0.080 nan 4.420 nan 0.000 0.264 170 P C 0.417 177.730 177.300 0.022 0.000 1.193 170 P CA -0.227 62.867 63.100 -0.010 0.000 0.763 170 P CB 0.406 32.071 31.700 -0.059 0.000 0.810 171 L N 3.621 124.784 121.223 -0.100 0.000 2.307 171 L HA 0.102 4.442 4.340 0.000 0.000 0.211 171 L C 0.630 177.159 176.870 -0.568 0.000 1.099 171 L CA 1.524 56.172 54.840 -0.320 0.000 0.816 171 L CB -0.374 41.407 42.059 -0.463 0.000 0.952 171 L HN 0.432 nan 8.230 nan 0.000 0.455 172 S N -3.510 111.957 115.700 -0.389 0.000 2.732 172 S HA 0.347 4.817 4.470 0.000 0.000 0.293 172 S C 0.784 175.197 174.600 -0.312 0.000 1.159 172 S CA -0.572 57.463 58.200 -0.276 0.000 0.847 172 S CB 0.373 63.556 63.200 -0.028 0.000 1.169 172 S HN 0.252 nan 8.310 nan 0.000 0.501 173 H N -0.439 118.525 119.070 -0.177 0.000 2.428 173 H HA 0.246 4.802 4.556 0.000 0.000 0.296 173 H C -0.470 174.405 175.328 -0.755 0.000 1.062 173 H CA 1.102 56.847 56.048 -0.506 0.000 1.350 173 H CB -0.028 29.296 29.762 -0.731 0.000 1.403 173 H HN 0.458 nan 8.280 nan 0.000 0.533 174 F N 1.431 121.412 119.950 0.052 0.000 2.563 174 F HA 0.203 4.730 4.527 0.000 0.000 0.316 174 F C 0.148 175.882 175.800 -0.110 0.000 1.076 174 F CA -1.472 56.506 58.000 -0.036 0.000 0.921 174 F CB 1.453 40.413 39.000 -0.067 0.000 1.209 174 F HN -0.046 nan 8.300 nan 0.000 0.462 175 D N 1.109 121.536 120.400 0.045 0.000 2.388 175 D HA 0.446 5.086 4.640 0.000 0.000 0.254 175 D C 0.986 177.175 176.300 -0.186 0.000 1.111 175 D CA -0.417 53.522 54.000 -0.101 0.000 0.993 175 D CB 1.082 41.791 40.800 -0.151 0.000 1.118 175 D HN 0.578 nan 8.370 nan 0.000 0.502 176 A N 0.997 123.609 122.820 -0.347 0.000 1.903 176 A HA -0.281 4.039 4.320 0.000 0.000 0.219 176 A C 2.172 179.450 177.584 -0.510 0.000 1.191 176 A CA 1.749 53.437 52.037 -0.581 0.000 0.638 176 A CB -0.629 17.647 19.000 -1.207 0.000 0.823 176 A HN 0.631 nan 8.150 nan 0.000 0.451 177 R N -1.414 118.832 120.500 -0.424 0.000 2.081 177 R HA -0.137 4.204 4.340 0.000 0.000 0.235 177 R C 2.432 178.711 176.300 -0.034 0.000 1.131 177 R CA 1.524 57.560 56.100 -0.107 0.000 0.960 177 R CB -0.361 29.926 30.300 -0.022 0.000 0.856 177 R HN 0.491 nan 8.270 nan 0.000 0.436 178 R N 1.252 121.719 120.500 -0.055 0.000 2.096 178 R HA -0.079 4.261 4.340 0.000 0.000 0.235 178 R C 1.917 178.218 176.300 0.002 0.000 1.127 178 R CA 1.387 57.497 56.100 0.017 0.000 0.968 178 R CB -0.712 29.638 30.300 0.083 0.000 0.861 178 R HN 0.047 nan 8.270 nan 0.000 0.440 179 V N 0.944 120.802 119.914 -0.094 0.000 2.323 179 V HA -0.173 3.947 4.120 0.000 0.000 0.244 179 V C 1.766 177.764 176.094 -0.160 0.000 1.041 179 V CA 2.117 64.326 62.300 -0.152 0.000 1.025 179 V CB -0.555 31.162 31.823 -0.177 0.000 0.656 179 V HN 0.294 nan 8.190 nan 0.000 0.451 180 D N -0.331 119.939 120.400 -0.216 0.000 2.149 180 D HA -0.191 4.449 4.640 0.000 0.000 0.198 180 D C 1.902 177.836 176.300 -0.611 0.000 0.990 180 D CA 1.309 55.035 54.000 -0.458 0.000 0.839 180 D CB -0.268 40.121 40.800 -0.686 0.000 0.948 180 D HN 0.433 nan 8.370 nan 0.000 0.460 181 F N 1.679 121.329 119.950 -0.501 0.000 2.091 181 F HA -0.237 4.290 4.527 0.000 0.000 0.299 181 F C 2.408 178.072 175.800 -0.226 0.000 1.103 181 F CA 1.534 59.397 58.000 -0.227 0.000 1.228 181 F CB -0.231 38.752 39.000 -0.029 0.000 0.984 181 F HN -0.165 nan 8.300 nan 0.000 0.477 182 S N 0.598 116.179 115.700 -0.200 0.000 2.414 182 S HA -0.023 4.447 4.470 0.000 0.000 0.227 182 S C 2.095 176.459 174.600 -0.392 0.000 1.022 182 S CA 0.930 58.939 58.200 -0.317 0.000 0.958 182 S CB -0.363 62.816 63.200 -0.035 0.000 0.797 182 S HN 0.358 nan 8.310 nan 0.000 0.493 183 L N 1.165 122.200 121.223 -0.313 0.000 2.046 183 L HA -0.127 4.213 4.340 0.000 0.000 0.208 183 L C 2.804 179.500 176.870 -0.291 0.000 1.077 183 L CA 1.252 55.923 54.840 -0.282 0.000 0.747 183 L CB -0.717 41.214 42.059 -0.213 0.000 0.896 183 L HN 0.326 nan 8.230 nan 0.000 0.432 184 A N -0.044 122.583 122.820 -0.321 0.000 1.902 184 A HA -0.233 4.087 4.320 0.000 0.000 0.217 184 A C 2.327 179.708 177.584 -0.338 0.000 1.181 184 A CA 1.633 53.514 52.037 -0.261 0.000 0.623 184 A CB -0.407 18.480 19.000 -0.187 0.000 0.818 184 A HN 0.225 nan 8.150 nan 0.000 0.443 185 R N -0.421 119.753 120.500 -0.542 0.000 2.066 185 R HA 0.048 4.388 4.340 0.000 0.000 0.232 185 R C 2.087 178.160 176.300 -0.377 0.000 1.131 185 R CA 1.236 56.934 56.100 -0.671 0.000 0.955 185 R CB -0.725 28.832 30.300 -1.238 0.000 0.851 185 R HN 0.558 nan 8.270 nan 0.000 0.432 186 L N -0.042 121.016 121.223 -0.274 0.000 2.013 186 L HA -0.264 4.076 4.340 0.000 0.000 0.212 186 L C 2.623 179.489 176.870 -0.006 0.000 1.073 186 L CA 1.815 56.607 54.840 -0.080 0.000 0.753 186 L CB -0.373 41.523 42.059 -0.271 0.000 0.890 186 L HN 0.232 nan 8.230 nan 0.000 0.432 187 R N -0.811 119.644 120.500 -0.075 0.000 2.080 187 R HA -0.272 4.068 4.340 0.000 0.000 0.236 187 R C 2.446 178.736 176.300 -0.016 0.000 1.137 187 R CA 2.102 58.185 56.100 -0.028 0.000 0.943 187 R CB -0.402 29.862 30.300 -0.059 0.000 0.846 187 R HN 0.381 nan 8.270 nan 0.000 0.431 188 H N -0.777 118.193 119.070 -0.167 0.000 2.319 188 H HA -0.172 4.384 4.556 0.000 0.000 0.299 188 H C 1.478 176.783 175.328 -0.038 0.000 1.092 188 H CA 2.387 58.340 56.048 -0.160 0.000 1.302 188 H CB -0.306 29.241 29.762 -0.359 0.000 1.373 188 H HN 0.306 nan 8.280 nan 0.000 0.497 189 Y N -0.652 119.619 120.300 -0.049 0.000 2.314 189 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 189 Y C 2.807 178.667 175.900 -0.067 0.000 1.129 189 Y CA 1.519 59.575 58.100 -0.074 0.000 1.201 189 Y CB -0.562 37.911 38.460 0.022 0.000 0.999 189 Y HN 0.255 nan 8.280 nan 0.000 0.541 190 T N -1.705 112.892 114.554 0.072 0.000 3.054 190 T HA 0.156 4.506 4.350 0.000 0.000 0.259 190 T C 1.531 175.944 174.700 -0.479 0.000 1.092 190 T CA 0.893 62.944 62.100 -0.081 0.000 1.121 190 T CB -0.545 68.428 68.868 0.175 0.000 0.912 190 T HN 0.519 nan 8.240 nan 0.000 0.489 191 G N 1.930 110.349 108.800 -0.634 0.000 2.249 191 G HA2 -0.220 3.740 3.960 0.000 0.000 0.273 191 G HA3 -0.220 3.740 3.960 0.000 0.000 0.273 191 G C 0.181 174.780 174.900 -0.502 0.000 1.036 191 G CA 0.572 45.007 45.100 -1.109 0.000 0.824 191 G HN 0.544 nan 8.290 nan 0.000 0.504 192 T N -0.015 114.407 114.554 -0.221 0.000 2.894 192 T HA 0.584 4.934 4.350 0.000 0.000 0.309 192 T C -2.951 171.764 174.700 0.026 0.000 1.208 192 T CA -0.909 61.156 62.100 -0.059 0.000 1.016 192 T CB 2.978 71.848 68.868 0.003 0.000 1.192 192 T HN -0.022 nan 8.240 nan 0.000 0.491 193 P HA 0.166 nan 4.420 nan 0.000 0.280 193 P C 1.251 178.500 177.300 -0.085 0.000 1.244 193 P CA -0.556 62.430 63.100 -0.190 0.000 0.784 193 P CB 0.580 31.975 31.700 -0.508 0.000 0.913 194 V N 1.007 120.889 119.914 -0.053 0.000 2.720 194 V HA -0.234 3.886 4.120 0.000 0.000 0.256 194 V C 1.318 177.384 176.094 -0.046 0.000 1.082 194 V CA 1.648 63.931 62.300 -0.030 0.000 1.101 194 V CB -1.422 30.246 31.823 -0.258 0.000 0.693 194 V HN 0.336 nan 8.190 nan 0.000 0.479 195 E N 0.354 120.443 120.200 -0.185 0.000 2.268 195 E HA -0.107 4.243 4.350 0.000 0.000 0.195 195 E C 1.937 178.536 176.600 -0.002 0.000 0.995 195 E CA 1.616 57.925 56.400 -0.153 0.000 0.836 195 E CB -0.605 28.986 29.700 -0.182 0.000 0.763 195 E HN 0.876 nan 8.360 nan 0.000 0.491 196 H N -1.348 117.686 119.070 -0.060 0.000 2.551 196 H HA 0.116 4.672 4.556 0.000 0.000 0.266 196 H C -0.115 174.936 175.328 -0.463 0.000 0.964 196 H CA -0.751 55.195 56.048 -0.170 0.000 1.180 196 H CB 0.083 29.766 29.762 -0.132 0.000 1.408 196 H HN 0.057 nan 8.280 nan 0.000 0.563 197 F N 2.634 122.298 119.950 -0.477 0.000 2.608 197 F HA -0.068 4.459 4.527 0.000 0.000 0.380 197 F C 0.764 176.523 175.800 -0.069 0.000 1.083 197 F CA 0.127 57.910 58.000 -0.362 0.000 1.266 197 F CB 0.528 39.414 39.000 -0.189 0.000 1.076 197 F HN 0.149 nan 8.300 nan 0.000 0.574 198 Q N 5.200 125.118 119.800 0.196 0.000 2.215 198 Q HA 0.247 4.587 4.340 0.000 0.000 0.256 198 Q C -1.658 174.437 176.000 0.157 0.000 0.972 198 Q CA -2.023 53.903 55.803 0.206 0.000 0.889 198 Q CB 0.958 29.866 28.738 0.284 0.000 1.281 198 Q HN 0.277 nan 8.270 nan 0.000 0.456 199 P HA -0.077 nan 4.420 nan 0.000 0.222 199 P C -0.452 176.577 177.300 -0.451 0.000 1.147 199 P CA 1.184 64.132 63.100 -0.253 0.000 0.790 199 P CB 0.173 31.602 31.700 -0.451 0.000 0.780 200 F N -0.678 119.345 119.950 0.121 0.000 2.361 200 F HA 0.271 4.798 4.527 0.000 0.000 0.364 200 F C 0.336 176.172 175.800 0.061 0.000 1.117 200 F CA -1.052 57.004 58.000 0.094 0.000 1.071 200 F CB 0.754 39.816 39.000 0.103 0.000 1.188 200 F HN -0.399 nan 8.300 nan 0.000 0.464 201 V N 4.647 124.633 119.914 0.120 0.000 2.612 201 V HA 0.494 4.614 4.120 0.000 0.000 0.301 201 V C -0.551 175.426 176.094 -0.194 0.000 1.046 201 V CA -0.776 61.486 62.300 -0.062 0.000 0.946 201 V CB 2.021 33.750 31.823 -0.157 0.000 1.003 201 V HN 0.430 nan 8.190 nan 0.000 0.459 202 L N 3.810 124.826 121.223 -0.345 0.000 2.385 202 L HA 0.642 4.982 4.340 0.000 0.000 0.273 202 L C -1.041 175.600 176.870 -0.382 0.000 0.990 202 L CA -0.029 54.620 54.840 -0.318 0.000 0.821 202 L CB 1.639 43.526 42.059 -0.287 0.000 1.279 202 L HN 0.422 nan 8.230 nan 0.000 0.412 203 F N 1.357 121.236 119.950 -0.118 0.000 2.469 203 F HA 0.770 5.297 4.527 0.000 0.000 0.332 203 F C 0.552 176.238 175.800 -0.190 0.000 1.103 203 F CA -0.653 57.260 58.000 -0.145 0.000 0.979 203 F CB 2.192 41.090 39.000 -0.170 0.000 1.137 203 F HN 0.461 nan 8.300 nan 0.000 0.463 204 T N -1.089 113.493 114.554 0.046 0.000 2.906 204 T HA 0.415 4.765 4.350 0.000 0.000 0.295 204 T C -0.220 174.493 174.700 0.022 0.000 1.061 204 T CA -0.905 61.135 62.100 -0.100 0.000 1.000 204 T CB 1.812 70.584 68.868 -0.160 0.000 1.103 204 T HN 0.502 nan 8.240 nan 0.000 0.486 205 N N -0.012 118.698 118.700 0.016 0.000 2.200 205 N HA 0.160 4.900 4.740 0.000 0.000 0.224 205 N C -0.978 174.750 175.510 0.363 0.000 1.179 205 N CA -0.462 52.648 53.050 0.101 0.000 0.877 205 N CB 0.117 38.548 38.487 -0.094 0.000 1.072 205 N HN 0.628 nan 8.380 nan 0.000 0.519 206 Y N 0.147 120.633 120.300 0.310 0.000 2.354 206 Y HA 0.393 4.943 4.550 0.000 0.000 0.330 206 Y C 1.333 177.443 175.900 0.349 0.000 1.011 206 Y CA -1.430 56.930 58.100 0.432 0.000 1.099 206 Y CB 1.679 40.571 38.460 0.720 0.000 1.179 206 Y HN -0.044 nan 8.280 nan 0.000 0.442 207 T N 4.190 118.771 114.554 0.045 0.000 2.721 207 T HA -0.172 4.178 4.350 0.000 0.000 0.268 207 T C 1.936 176.415 174.700 -0.368 0.000 1.038 207 T CA 2.332 64.311 62.100 -0.202 0.000 1.145 207 T CB 0.013 68.590 68.868 -0.486 0.000 0.858 207 T HN 0.759 nan 8.240 nan 0.000 0.459 208 R N -0.850 119.150 120.500 -0.833 0.000 2.159 208 R HA -0.087 4.253 4.340 0.000 0.000 0.237 208 R C 2.158 178.224 176.300 -0.390 0.000 1.131 208 R CA 1.436 57.130 56.100 -0.676 0.000 0.982 208 R CB -0.445 29.290 30.300 -0.941 0.000 0.868 208 R HN 0.558 nan 8.270 nan 0.000 0.453 209 Y N -0.288 119.880 120.300 -0.220 0.000 2.224 209 Y HA -0.219 4.331 4.550 0.000 0.000 0.289 209 Y C 2.442 178.291 175.900 -0.085 0.000 1.146 209 Y CA 1.417 59.465 58.100 -0.087 0.000 1.182 209 Y CB -0.415 38.035 38.460 -0.016 0.000 0.983 209 Y HN -0.077 nan 8.280 nan 0.000 0.524 210 V N -0.549 119.384 119.914 0.031 0.000 2.453 210 V HA -0.189 3.931 4.120 0.000 0.000 0.247 210 V C 1.726 177.711 176.094 -0.180 0.000 1.048 210 V CA 2.226 64.443 62.300 -0.138 0.000 1.049 210 V CB -0.322 31.273 31.823 -0.381 0.000 0.672 210 V HN 0.257 nan 8.190 nan 0.000 0.457 211 D N 0.218 120.530 120.400 -0.146 0.000 2.104 211 D HA -0.198 4.442 4.640 0.000 0.000 0.194 211 D C 2.147 178.388 176.300 -0.098 0.000 0.994 211 D CA 1.969 55.887 54.000 -0.137 0.000 0.830 211 D CB -0.150 40.558 40.800 -0.154 0.000 0.959 211 D HN 0.574 nan 8.370 nan 0.000 0.452 212 E N -0.193 119.960 120.200 -0.078 0.000 2.106 212 E HA -0.121 4.229 4.350 0.000 0.000 0.192 212 E C 1.791 178.429 176.600 0.063 0.000 0.984 212 E CA 0.362 56.745 56.400 -0.030 0.000 0.806 212 E CB -0.378 29.283 29.700 -0.065 0.000 0.750 212 E HN 0.208 nan 8.360 nan 0.000 0.458 213 F N -0.175 119.727 119.950 -0.080 0.000 2.102 213 F HA -0.156 4.371 4.527 0.000 0.000 0.298 213 F C 1.989 177.790 175.800 0.002 0.000 1.105 213 F CA 1.052 59.034 58.000 -0.029 0.000 1.239 213 F CB -0.441 38.506 39.000 -0.089 0.000 0.991 213 F HN -0.105 nan 8.300 nan 0.000 0.474 214 V N 1.330 121.159 119.914 -0.142 0.000 2.343 214 V HA -0.290 3.830 4.120 0.000 0.000 0.247 214 V C 2.639 178.617 176.094 -0.194 0.000 1.051 214 V CA 2.235 64.385 62.300 -0.250 0.000 1.036 214 V CB -0.807 30.866 31.823 -0.251 0.000 0.654 214 V HN 0.351 nan 8.190 nan 0.000 0.451 215 R N -0.938 119.496 120.500 -0.109 0.000 2.070 215 R HA -0.266 4.074 4.340 0.000 0.000 0.233 215 R C 2.212 178.473 176.300 -0.065 0.000 1.137 215 R CA 2.463 58.517 56.100 -0.076 0.000 0.945 215 R CB -0.572 29.705 30.300 -0.039 0.000 0.845 215 R HN 0.611 nan 8.270 nan 0.000 0.430 216 W N 1.081 122.251 121.300 -0.217 0.000 2.392 216 W HA 0.017 4.677 4.660 0.000 0.000 0.279 216 W C 1.753 178.088 176.519 -0.307 0.000 1.225 216 W CA 1.704 58.919 57.345 -0.216 0.000 1.233 216 W CB -0.436 28.913 29.460 -0.184 0.000 1.122 216 W HN 0.255 nan 8.180 nan 0.000 0.561 217 G N -0.202 108.368 108.800 -0.384 0.000 2.404 217 G HA2 -0.288 3.672 3.960 0.000 0.000 0.214 217 G HA3 -0.288 3.672 3.960 0.000 0.000 0.214 217 G C 1.364 175.959 174.900 -0.507 0.000 1.189 217 G CA 1.361 46.069 45.100 -0.654 0.000 0.789 217 G HN 0.327 nan 8.290 nan 0.000 0.533 218 C N 0.486 119.580 119.300 -0.344 0.000 2.413 218 C HA -0.053 4.407 4.460 0.000 0.000 0.277 218 C C 3.369 178.202 174.990 -0.261 0.000 1.265 218 C CA 1.397 60.261 59.018 -0.257 0.000 1.752 218 C CB -0.833 26.799 27.740 -0.179 0.000 1.998 218 C HN 0.497 nan 8.230 nan 0.000 0.489 219 S N -0.239 115.284 115.700 -0.295 0.000 2.356 219 S HA -0.204 4.266 4.470 0.000 0.000 0.223 219 S C 2.013 176.413 174.600 -0.334 0.000 1.032 219 S CA 1.546 59.580 58.200 -0.277 0.000 1.005 219 S CB -0.285 62.752 63.200 -0.272 0.000 0.867 219 S HN 0.600 nan 8.310 nan 0.000 0.449 220 Q N 0.775 120.260 119.800 -0.524 0.000 2.096 220 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 220 Q C 2.256 178.106 176.000 -0.251 0.000 0.982 220 Q CA 1.362 56.888 55.803 -0.462 0.000 0.850 220 Q CB -0.659 27.657 28.738 -0.704 0.000 0.901 220 Q HN 0.646 nan 8.270 nan 0.000 0.422 221 I N 0.147 120.568 120.570 -0.249 0.000 2.335 221 I HA -0.278 3.892 4.170 0.000 0.000 0.251 221 I C 1.760 177.794 176.117 -0.138 0.000 1.129 221 I CA 0.653 61.851 61.300 -0.170 0.000 1.402 221 I CB -0.156 37.728 38.000 -0.193 0.000 1.069 221 I HN 0.157 nan 8.210 nan 0.000 0.424 222 L N 0.044 121.178 121.223 -0.148 0.000 2.179 222 L HA -0.060 4.280 4.340 0.000 0.000 0.208 222 L C 1.032 177.842 176.870 -0.100 0.000 1.096 222 L CA 1.222 55.994 54.840 -0.113 0.000 0.779 222 L CB -0.903 41.090 42.059 -0.110 0.000 0.922 222 L HN 0.148 nan 8.230 nan 0.000 0.443 223 D N 0.024 120.354 120.400 -0.117 0.000 2.358 223 D HA 0.028 4.668 4.640 0.000 0.000 0.258 223 D C -1.717 174.533 176.300 -0.084 0.000 1.223 223 D CA -1.828 52.114 54.000 -0.096 0.000 0.886 223 D CB 1.429 42.164 40.800 -0.108 0.000 1.120 223 D HN -0.001 nan 8.370 nan 0.000 0.482 224 P HA -0.067 nan 4.420 nan 0.000 0.223 224 P C 0.422 177.685 177.300 -0.061 0.000 1.144 224 P CA 0.748 63.813 63.100 -0.058 0.000 0.783 224 P CB 0.348 32.020 31.700 -0.046 0.000 0.771 225 D N -1.616 118.746 120.400 -0.063 0.000 2.333 225 D HA 0.009 4.649 4.640 0.000 0.000 0.208 225 D C 0.759 177.006 176.300 -0.088 0.000 0.984 225 D CA 0.636 54.597 54.000 -0.064 0.000 0.873 225 D CB -0.082 40.687 40.800 -0.050 0.000 0.935 225 D HN 0.097 nan 8.370 nan 0.000 0.521 226 S N 0.937 116.575 115.700 -0.103 0.000 2.548 226 S HA 0.144 4.614 4.470 0.000 0.000 0.277 226 S C -1.670 172.809 174.600 -0.202 0.000 1.315 226 S CA -1.285 56.826 58.200 -0.149 0.000 1.050 226 S CB 1.643 64.772 63.200 -0.118 0.000 0.918 226 S HN -0.189 nan 8.310 nan 0.000 0.497 227 P HA 0.037 nan 4.420 nan 0.000 0.225 227 P C -0.744 176.365 177.300 -0.319 0.000 1.156 227 P CA 0.629 63.517 63.100 -0.353 0.000 0.787 227 P CB -0.000 31.427 31.700 -0.454 0.000 0.802 228 Y N 0.749 120.991 120.300 -0.097 0.000 2.537 228 Y HA 0.061 4.611 4.550 0.000 0.000 0.339 228 Y C 1.812 177.624 175.900 -0.146 0.000 1.066 228 Y CA -0.234 57.791 58.100 -0.126 0.000 1.357 228 Y CB -0.561 37.777 38.460 -0.202 0.000 1.175 228 Y HN 0.011 nan 8.280 nan 0.000 0.525 229 I N -0.574 120.003 120.570 0.012 0.000 4.181 229 I HA 0.683 4.853 4.170 0.000 0.000 0.331 229 I C 0.489 176.523 176.117 -0.138 0.000 1.312 229 I CA -0.105 61.164 61.300 -0.052 0.000 1.146 229 I CB 0.480 38.469 38.000 -0.019 0.000 1.074 229 I HN 0.428 nan 8.210 nan 0.000 0.402 230 A N 1.548 124.241 122.820 -0.211 0.000 2.606 230 A HA 0.779 5.099 4.320 0.000 0.000 0.293 230 A C -1.902 175.376 177.584 -0.511 0.000 1.082 230 A CA -0.483 51.240 52.037 -0.523 0.000 0.685 230 A CB 2.056 20.564 19.000 -0.819 0.000 1.284 230 A HN 0.234 nan 8.150 nan 0.000 0.408 231 L N 1.083 121.906 121.223 -0.666 0.000 2.471 231 L HA 0.637 4.977 4.340 0.000 0.000 0.263 231 L C -0.212 176.437 176.870 -0.369 0.000 0.985 231 L CA 0.071 54.679 54.840 -0.387 0.000 0.868 231 L CB 1.526 43.432 42.059 -0.255 0.000 1.203 231 L HN 0.669 nan 8.230 nan 0.000 0.429 232 S N 4.156 119.730 115.700 -0.210 0.000 2.499 232 S HA 0.578 5.048 4.470 0.000 0.000 0.275 232 S C -0.340 174.261 174.600 0.001 0.000 1.257 232 S CA -0.342 57.871 58.200 0.022 0.000 1.050 232 S CB -0.054 63.311 63.200 0.274 0.000 0.937 232 S HN 0.782 nan 8.310 nan 0.000 0.490 233 C N 4.060 123.339 119.300 -0.035 0.000 2.456 233 C HA 0.795 5.255 4.460 0.000 0.000 0.325 233 C C 0.826 175.536 174.990 -0.467 0.000 1.217 233 C CA -1.230 57.629 59.018 -0.264 0.000 1.687 233 C CB 0.413 28.195 27.740 0.070 0.000 2.270 233 C HN 1.016 nan 8.230 nan 0.000 0.499 234 A N 1.826 124.026 122.820 -1.035 0.000 2.548 234 A HA 0.470 4.790 4.320 0.000 0.000 0.247 234 A C 1.347 178.668 177.584 -0.438 0.000 1.067 234 A CA 1.040 52.542 52.037 -0.892 0.000 0.757 234 A CB -0.752 17.459 19.000 -1.316 0.000 0.996 234 A HN 2.247 nan 8.150 nan 0.000 0.504 235 G N 1.013 109.627 108.800 -0.311 0.000 2.352 235 G HA2 0.231 4.191 3.960 0.000 0.000 0.204 235 G HA3 0.231 4.191 3.960 0.000 0.000 0.204 235 G C 1.374 176.272 174.900 -0.003 0.000 1.004 235 G CA 0.872 45.958 45.100 -0.024 0.000 0.648 235 G HN 2.633 nan 8.290 nan 0.000 0.491 236 G N -0.381 108.404 108.800 -0.025 0.000 2.705 236 G HA2 -0.141 3.819 3.960 0.000 0.000 0.193 236 G HA3 -0.141 3.819 3.960 0.000 0.000 0.193 236 G C 0.054 175.017 174.900 0.105 0.000 1.015 236 G CA 0.528 45.654 45.100 0.044 0.000 0.743 236 G HN 1.013 nan 8.290 nan 0.000 0.476 237 N N 0.589 119.344 118.700 0.092 0.000 2.356 237 N HA 0.317 5.057 4.740 0.000 0.000 0.252 237 N C -0.525 175.112 175.510 0.211 0.000 1.241 237 N CA 0.460 53.590 53.050 0.133 0.000 0.861 237 N CB 0.266 38.812 38.487 0.098 0.000 1.075 237 N HN 0.403 nan 8.380 nan 0.000 0.461 238 W N 5.724 127.025 121.300 0.002 0.000 2.463 238 W HA 0.462 5.122 4.660 0.000 0.000 0.316 238 W C -1.613 174.895 176.519 -0.018 0.000 1.004 238 W CA -0.510 56.822 57.345 -0.021 0.000 1.309 238 W CB 0.476 29.921 29.460 -0.024 0.000 1.288 238 W HN 0.336 nan 8.180 nan 0.000 0.423 239 I N 5.620 125.973 120.570 -0.362 0.000 2.336 239 I HA 0.284 4.454 4.170 0.000 0.000 0.292 239 I C 0.475 176.335 176.117 -0.428 0.000 0.991 239 I CA -0.024 61.106 61.300 -0.284 0.000 1.227 239 I CB 2.176 40.065 38.000 -0.184 0.000 1.366 239 I HN 0.216 nan 8.210 nan 0.000 0.466 240 T N 3.268 117.678 114.554 -0.239 0.000 2.864 240 T HA 0.540 4.890 4.350 0.000 0.000 0.289 240 T C 0.951 175.585 174.700 -0.110 0.000 1.082 240 T CA 0.065 62.050 62.100 -0.190 0.000 1.009 240 T CB 1.752 70.577 68.868 -0.072 0.000 1.234 240 T HN 0.596 nan 8.240 nan 0.000 0.526 241 A N 0.602 123.370 122.820 -0.087 0.000 2.131 241 A HA 0.023 4.343 4.320 0.000 0.000 0.220 241 A C 1.189 178.748 177.584 -0.043 0.000 1.158 241 A CA 1.675 53.670 52.037 -0.069 0.000 0.665 241 A CB -0.620 18.345 19.000 -0.059 0.000 0.795 241 A HN 0.832 nan 8.150 nan 0.000 0.460 242 E N -0.219 119.967 120.200 -0.023 0.000 2.830 242 E HA 0.245 4.595 4.350 0.000 0.000 0.225 242 E C -0.833 175.769 176.600 0.003 0.000 1.109 242 E CA -0.337 56.059 56.400 -0.006 0.000 1.392 242 E CB -0.098 29.607 29.700 0.009 0.000 1.349 242 E HN 0.146 nan 8.360 nan 0.000 0.433 243 T N 1.093 115.640 114.554 -0.011 0.000 2.859 243 T HA 0.131 4.481 4.350 0.000 0.000 0.281 243 T C 0.803 175.499 174.700 -0.006 0.000 1.005 243 T CA -0.694 61.405 62.100 -0.001 0.000 1.025 243 T CB 2.049 70.908 68.868 -0.015 0.000 0.977 243 T HN 0.097 nan 8.240 nan 0.000 0.458 244 E N 1.868 122.071 120.200 0.004 0.000 2.008 244 E HA 0.029 4.379 4.350 0.000 0.000 0.191 244 E C 0.960 177.558 176.600 -0.003 0.000 0.986 244 E CA 0.654 57.055 56.400 0.001 0.000 0.807 244 E CB -0.166 29.538 29.700 0.008 0.000 0.766 244 E HN 0.652 nan 8.360 nan 0.000 0.450 245 A N 2.297 125.119 122.820 0.003 0.000 2.690 245 A HA 0.384 4.704 4.320 0.000 0.000 0.342 245 A C -2.164 175.419 177.584 -0.001 0.000 1.410 245 A CA -1.341 50.697 52.037 0.001 0.000 0.958 245 A CB 0.487 19.494 19.000 0.010 0.000 1.153 245 A HN -0.089 nan 8.150 nan 0.000 0.497 246 P HA 0.064 nan 4.420 nan 0.000 0.263 246 P C 0.327 177.616 177.300 -0.017 0.000 1.386 246 P CA 0.762 63.845 63.100 -0.028 0.000 0.797 246 P CB 0.396 32.065 31.700 -0.052 0.000 1.381 247 E N -0.630 119.570 120.200 -0.001 0.000 2.340 247 E HA -0.043 4.307 4.350 0.000 0.000 0.194 247 E C 1.236 177.856 176.600 0.033 0.000 0.996 247 E CA 0.541 56.947 56.400 0.010 0.000 0.869 247 E CB -0.373 29.333 29.700 0.010 0.000 0.835 247 E HN 0.144 nan 8.360 nan 0.000 0.493 248 E N 0.667 120.891 120.200 0.040 0.000 2.526 248 E HA 0.052 4.402 4.350 0.000 0.000 0.198 248 E C 1.441 178.094 176.600 0.088 0.000 1.091 248 E CA 0.507 56.945 56.400 0.064 0.000 0.880 248 E CB -0.320 29.415 29.700 0.058 0.000 0.873 248 E HN 0.299 nan 8.360 nan 0.000 0.527 249 A N 0.560 123.426 122.820 0.076 0.000 1.873 249 A HA -0.125 4.195 4.320 0.000 0.000 0.218 249 A C 1.169 178.886 177.584 0.220 0.000 1.193 249 A CA 0.923 53.027 52.037 0.112 0.000 0.629 249 A CB -0.125 18.897 19.000 0.037 0.000 0.826 249 A HN 0.255 nan 8.150 nan 0.000 0.447 250 I N 0.687 121.359 120.570 0.171 0.000 2.377 250 I HA 0.149 4.319 4.170 0.000 0.000 0.282 250 I C 0.062 176.327 176.117 0.246 0.000 1.091 250 I CA -0.185 61.266 61.300 0.250 0.000 1.207 250 I CB 1.157 39.271 38.000 0.190 0.000 1.429 250 I HN 0.151 nan 8.210 nan 0.000 0.491 251 S N 3.361 119.197 115.700 0.226 0.000 2.474 251 S HA 0.084 4.554 4.470 0.000 0.000 0.276 251 S C 1.006 175.757 174.600 0.252 0.000 1.227 251 S CA -0.518 57.793 58.200 0.186 0.000 1.050 251 S CB 0.581 63.860 63.200 0.131 0.000 0.939 251 S HN 0.480 nan 8.310 nan 0.000 0.490 252 D N 3.718 124.277 120.400 0.266 0.000 2.271 252 D HA -0.117 4.523 4.640 0.000 0.000 0.207 252 D C 1.631 178.116 176.300 0.308 0.000 0.983 252 D CA 0.698 54.906 54.000 0.347 0.000 0.878 252 D CB -0.119 40.813 40.800 0.220 0.000 0.920 252 D HN 0.519 nan 8.370 nan 0.000 0.479 253 L N 0.421 121.759 121.223 0.192 0.000 2.191 253 L HA -0.051 4.289 4.340 0.000 0.000 0.212 253 L C 1.999 178.934 176.870 0.109 0.000 1.103 253 L CA 1.262 56.180 54.840 0.131 0.000 0.769 253 L CB -0.659 41.450 42.059 0.084 0.000 0.908 253 L HN -0.015 nan 8.230 nan 0.000 0.438 254 A N -0.926 121.958 122.820 0.108 0.000 1.908 254 A HA -0.245 4.075 4.320 0.000 0.000 0.218 254 A C 2.087 179.659 177.584 -0.019 0.000 1.181 254 A CA 1.827 53.876 52.037 0.021 0.000 0.627 254 A CB -1.203 17.694 19.000 -0.171 0.000 0.818 254 A HN 0.688 nan 8.150 nan 0.000 0.445 255 W N -0.045 121.351 121.300 0.161 0.000 2.611 255 W HA -0.008 4.652 4.660 0.000 0.000 0.251 255 W C 2.100 178.660 176.519 0.070 0.000 1.265 255 W CA 1.360 58.786 57.345 0.134 0.000 1.295 255 W CB -0.090 29.452 29.460 0.137 0.000 1.129 255 W HN 0.517 nan 8.180 nan 0.000 0.630 256 K N 0.638 121.152 120.400 0.190 0.000 2.276 256 K HA -0.032 4.288 4.320 0.000 0.000 0.198 256 K C 1.825 178.408 176.600 -0.029 0.000 1.052 256 K CA 0.616 56.960 56.287 0.095 0.000 0.984 256 K CB 0.157 32.705 32.500 0.081 0.000 0.836 256 K HN -0.087 nan 8.250 nan 0.000 0.490 257 K N -0.467 119.834 120.400 -0.165 0.000 2.186 257 K HA 0.011 4.331 4.320 0.000 0.000 0.202 257 K C -0.176 176.014 176.600 -0.684 0.000 1.052 257 K CA 0.717 56.731 56.287 -0.455 0.000 0.965 257 K CB 0.174 32.265 32.500 -0.682 0.000 0.746 257 K HN 0.224 nan 8.250 nan 0.000 0.457 258 H N 0.119 119.134 119.070 -0.091 0.000 2.538 258 H HA 0.222 4.778 4.556 0.000 0.000 0.353 258 H C -0.530 174.779 175.328 -0.032 0.000 1.109 258 H CA -0.760 55.213 56.048 -0.126 0.000 1.192 258 H CB 1.524 31.169 29.762 -0.195 0.000 1.555 258 H HN -0.057 nan 8.280 nan 0.000 0.518 262 A N 1.323 123.686 122.820 -0.762 0.000 2.423 262 A HA 0.936 5.256 4.320 0.000 0.000 0.304 262 A C -1.759 175.206 177.584 -1.031 0.000 1.104 262 A CA -0.555 51.119 52.037 -0.605 0.000 0.757 262 A CB 1.685 20.404 19.000 -0.469 0.000 1.313 262 A HN 0.433 nan 8.150 nan 0.000 0.423 263 W N 1.531 122.475 121.300 -0.593 0.000 3.042 263 W HA 0.371 5.031 4.660 0.000 0.000 0.337 263 W C -1.142 175.073 176.519 -0.505 0.000 1.086 263 W CA -0.292 56.809 57.345 -0.407 0.000 1.236 263 W CB 1.654 31.115 29.460 0.002 0.000 1.381 263 W HN 0.707 nan 8.180 nan 0.000 0.472 264 H N 4.084 123.231 119.070 0.128 0.000 2.539 264 H HA 0.349 4.905 4.556 0.000 0.000 0.332 264 H C -0.378 174.997 175.328 0.080 0.000 1.031 264 H CA -0.679 55.419 56.048 0.083 0.000 1.206 264 H CB 2.594 32.328 29.762 -0.046 0.000 1.446 264 H HN 0.148 nan 8.280 nan 0.000 0.496 265 L N 5.621 126.979 121.223 0.226 0.000 2.288 265 L HA 0.305 4.645 4.340 0.000 0.000 0.283 265 L C -0.031 176.929 176.870 0.150 0.000 1.072 265 L CA -0.403 54.445 54.840 0.012 0.000 0.862 265 L CB -0.001 41.910 42.059 -0.245 0.000 1.245 265 L HN 0.445 nan 8.230 nan 0.000 0.432 266 I N 2.732 123.360 120.570 0.096 0.000 2.612 266 I HA 0.308 4.478 4.170 0.000 0.000 0.295 266 I C 0.733 176.961 176.117 0.184 0.000 1.011 266 I CA -0.181 61.208 61.300 0.148 0.000 1.326 266 I CB 1.763 39.801 38.000 0.064 0.000 1.427 266 I HN 0.497 nan 8.210 nan 0.000 0.537 267 T N 0.820 115.474 114.554 0.167 0.000 2.916 267 T HA 0.589 4.939 4.350 0.000 0.000 0.292 267 T C 0.694 175.439 174.700 0.075 0.000 1.064 267 T CA -0.287 61.866 62.100 0.087 0.000 1.011 267 T CB 1.807 70.696 68.868 0.036 0.000 1.152 267 T HN 0.604 nan 8.240 nan 0.000 0.510 268 A N 1.291 124.135 122.820 0.041 0.000 1.908 268 A HA -0.077 4.243 4.320 0.000 0.000 0.218 268 A C 1.734 179.350 177.584 0.053 0.000 1.181 268 A CA 2.002 54.067 52.037 0.046 0.000 0.627 268 A CB -1.011 18.003 19.000 0.023 0.000 0.818 268 A HN 0.972 nan 8.150 nan 0.000 0.445 269 D N -1.349 119.080 120.400 0.049 0.000 2.325 269 D HA 0.262 4.902 4.640 0.000 0.000 0.225 269 D C 0.974 177.325 176.300 0.084 0.000 1.096 269 D CA 0.548 54.583 54.000 0.057 0.000 0.844 269 D CB -1.038 39.790 40.800 0.047 0.000 0.925 269 D HN 0.788 nan 8.370 nan 0.000 0.513 270 G N 1.252 110.114 108.800 0.103 0.000 2.350 270 G HA2 -0.271 3.689 3.960 0.000 0.000 0.298 270 G HA3 -0.271 3.689 3.960 0.000 0.000 0.298 270 G C 0.204 175.210 174.900 0.176 0.000 1.037 270 G CA -0.074 45.105 45.100 0.131 0.000 1.074 270 G HN 0.354 nan 8.290 nan 0.000 0.511 271 Q N -0.632 119.298 119.800 0.217 0.000 2.129 271 Q HA 0.329 4.669 4.340 0.000 0.000 0.274 271 Q C 1.314 177.545 176.000 0.385 0.000 0.854 271 Q CA 0.327 56.334 55.803 0.339 0.000 1.123 271 Q CB 0.754 29.649 28.738 0.262 0.000 1.226 271 Q HN 0.616 nan 8.270 nan 0.000 0.454 272 G N 0.478 109.511 108.800 0.388 0.000 2.546 272 G HA2 0.591 4.551 3.960 0.000 0.000 0.239 272 G HA3 0.591 4.551 3.960 0.000 0.000 0.239 272 G C -0.119 175.072 174.900 0.484 0.000 1.476 272 G CA -0.360 45.036 45.100 0.493 0.000 1.064 272 G HN 0.204 nan 8.290 nan 0.000 0.561 273 I N -0.378 120.434 120.570 0.404 0.000 2.466 273 I HA 0.296 4.466 4.170 0.000 0.000 0.289 273 I C -0.533 175.767 176.117 0.304 0.000 1.026 273 I CA -0.392 61.119 61.300 0.352 0.000 1.078 273 I CB 2.532 40.732 38.000 0.334 0.000 1.249 273 I HN 0.214 nan 8.210 nan 0.000 0.429 274 T N 6.875 121.545 114.554 0.193 0.000 2.824 274 T HA 0.566 4.916 4.350 0.000 0.000 0.280 274 T C -0.658 173.942 174.700 -0.166 0.000 0.995 274 T CA -0.356 61.800 62.100 0.094 0.000 1.009 274 T CB 1.363 70.362 68.868 0.219 0.000 0.955 274 T HN 0.350 nan 8.240 nan 0.000 0.452 275 L N 4.473 125.499 121.223 -0.329 0.000 2.356 275 L HA 0.786 5.126 4.340 0.000 0.000 0.277 275 L C -1.406 175.371 176.870 -0.154 0.000 0.996 275 L CA -0.672 53.915 54.840 -0.423 0.000 0.822 275 L CB 1.159 42.637 42.059 -0.968 0.000 1.256 275 L HN 0.386 nan 8.230 nan 0.000 0.413 276 V N 3.540 123.428 119.914 -0.044 0.000 2.540 276 V HA 0.368 4.488 4.120 0.000 0.000 0.302 276 V C -0.413 175.806 176.094 0.208 0.000 1.035 276 V CA -0.716 61.662 62.300 0.129 0.000 0.873 276 V CB 1.759 33.738 31.823 0.260 0.000 0.992 276 V HN 0.757 nan 8.190 nan 0.000 0.428 277 N N 3.750 122.598 118.700 0.247 0.000 2.645 277 N HA 0.283 5.023 4.740 0.000 0.000 0.233 277 N C 1.039 176.671 175.510 0.204 0.000 1.058 277 N CA -0.460 52.753 53.050 0.272 0.000 0.942 277 N CB 0.507 39.265 38.487 0.452 0.000 1.210 277 N HN 0.761 nan 8.380 nan 0.000 0.512 278 I N 0.110 120.750 120.570 0.117 0.000 3.001 278 I HA 0.233 4.403 4.170 0.000 0.000 0.268 278 I C 1.123 177.254 176.117 0.023 0.000 1.267 278 I CA 0.318 61.618 61.300 0.000 0.000 1.472 278 I CB -0.783 37.108 38.000 -0.182 0.000 1.089 278 I HN 0.479 nan 8.210 nan 0.000 0.468 279 G N 1.088 109.949 108.800 0.100 0.000 2.498 279 G HA2 -0.228 3.732 3.960 0.000 0.000 0.245 279 G HA3 -0.228 3.732 3.960 0.000 0.000 0.245 279 G C -0.473 174.465 174.900 0.064 0.000 1.204 279 G CA -0.042 45.130 45.100 0.120 0.000 0.933 279 G HN 0.579 nan 8.290 nan 0.000 0.574 280 V N 0.720 120.668 119.914 0.057 0.000 2.735 280 V HA 0.893 5.013 4.120 0.000 0.000 0.310 280 V C 0.535 176.634 176.094 0.008 0.000 1.061 280 V CA 1.417 63.738 62.300 0.036 0.000 0.913 280 V CB 1.142 33.016 31.823 0.084 0.000 1.005 280 V HN 3.019 nan 8.190 nan 0.000 0.428 281 G N 5.937 114.726 108.800 -0.018 0.000 2.525 281 G HA2 -0.010 3.950 3.960 0.000 0.000 0.685 281 G HA3 -0.010 3.950 3.960 0.000 0.000 0.685 281 G C -2.844 172.014 174.900 -0.069 0.000 1.285 281 G CA -0.159 44.926 45.100 -0.025 0.000 0.849 281 G HN 0.584 nan 8.290 nan 0.000 0.653 282 P HA 0.039 nan 4.420 nan 0.000 0.219 282 P C 2.127 179.369 177.300 -0.096 0.000 1.150 282 P CA 1.595 64.637 63.100 -0.096 0.000 0.814 282 P CB 0.205 31.858 31.700 -0.077 0.000 0.787 283 S N -0.532 115.131 115.700 -0.062 0.000 2.359 283 S HA -0.223 4.247 4.470 0.000 0.000 0.223 283 S C 1.823 176.359 174.600 -0.107 0.000 1.039 283 S CA 1.621 59.786 58.200 -0.058 0.000 1.042 283 S CB -1.228 61.957 63.200 -0.025 0.000 0.915 283 S HN 0.326 nan 8.310 nan 0.000 0.439 284 N N 0.814 119.440 118.700 -0.123 0.000 2.142 284 N HA -0.056 4.684 4.740 0.000 0.000 0.186 284 N C 2.016 177.375 175.510 -0.252 0.000 1.023 284 N CA 0.870 53.811 53.050 -0.182 0.000 0.852 284 N CB -0.220 38.181 38.487 -0.144 0.000 0.998 284 N HN 0.392 nan 8.380 nan 0.000 0.424 285 A N 1.948 124.611 122.820 -0.262 0.000 1.883 285 A HA -0.224 4.096 4.320 0.000 0.000 0.217 285 A C 2.093 179.466 177.584 -0.352 0.000 1.186 285 A CA 1.443 53.251 52.037 -0.381 0.000 0.624 285 A CB -0.520 18.278 19.000 -0.337 0.000 0.822 285 A HN 0.220 nan 8.150 nan 0.000 0.444 286 K N -0.972 119.293 120.400 -0.225 0.000 2.002 286 K HA -0.148 4.172 4.320 0.000 0.000 0.209 286 K C 2.085 178.587 176.600 -0.164 0.000 1.048 286 K CA 1.954 58.151 56.287 -0.150 0.000 0.930 286 K CB -0.481 31.967 32.500 -0.087 0.000 0.714 286 K HN 0.447 nan 8.250 nan 0.000 0.438 287 T N 1.884 116.325 114.554 -0.189 0.000 2.635 287 T HA -0.206 4.144 4.350 0.000 0.000 0.267 287 T C 1.835 176.360 174.700 -0.292 0.000 1.040 287 T CA 1.658 63.619 62.100 -0.231 0.000 1.156 287 T CB -0.297 68.433 68.868 -0.230 0.000 0.863 287 T HN 0.230 nan 8.240 nan 0.000 0.430 288 I N 0.709 121.115 120.570 -0.273 0.000 2.286 288 I HA -0.128 4.042 4.170 0.000 0.000 0.248 288 I C 2.377 178.380 176.117 -0.189 0.000 1.115 288 I CA 0.871 62.058 61.300 -0.189 0.000 1.392 288 I CB -0.467 37.398 38.000 -0.225 0.000 1.065 288 I HN 0.314 nan 8.210 nan 0.000 0.418 289 C N 0.313 119.433 119.300 -0.300 0.000 2.440 289 C HA -0.116 4.344 4.460 0.000 0.000 0.278 289 C C 2.384 177.346 174.990 -0.047 0.000 1.295 289 C CA 0.639 59.527 59.018 -0.216 0.000 1.738 289 C CB -1.228 26.386 27.740 -0.210 0.000 1.987 289 C HN 0.511 nan 8.230 nan 0.000 0.492 290 D N 0.120 120.435 120.400 -0.143 0.000 2.116 290 D HA -0.129 4.511 4.640 0.000 0.000 0.193 290 D C 1.952 177.997 176.300 -0.425 0.000 0.998 290 D CA 1.449 55.276 54.000 -0.288 0.000 0.836 290 D CB -0.406 40.183 40.800 -0.352 0.000 0.951 290 D HN 0.606 nan 8.370 nan 0.000 0.449 291 H N -0.536 118.452 119.070 -0.136 0.000 2.384 291 H HA 0.028 4.584 4.556 0.000 0.000 0.300 291 H C 2.119 177.305 175.328 -0.237 0.000 1.057 291 H CA 0.195 56.129 56.048 -0.190 0.000 1.370 291 H CB -0.563 29.137 29.762 -0.102 0.000 1.417 291 H HN 0.081 nan 8.280 nan 0.000 0.527 292 L N 1.548 122.763 121.223 -0.013 0.000 2.265 292 L HA -0.011 4.329 4.340 0.000 0.000 0.215 292 L C 2.350 179.255 176.870 0.057 0.000 1.117 292 L CA 1.312 56.166 54.840 0.023 0.000 0.782 292 L CB -0.907 41.272 42.059 0.199 0.000 0.914 292 L HN 0.178 nan 8.230 nan 0.000 0.441 293 A N -0.805 121.999 122.820 -0.027 0.000 1.978 293 A HA -0.173 4.147 4.320 0.000 0.000 0.220 293 A C 2.249 179.655 177.584 -0.297 0.000 1.170 293 A CA 1.907 53.866 52.037 -0.130 0.000 0.636 293 A CB -1.178 17.463 19.000 -0.598 0.000 0.810 293 A HN 0.477 nan 8.150 nan 0.000 0.448 294 V N -2.497 117.082 119.914 -0.558 0.000 2.913 294 V HA -0.030 4.090 4.120 0.000 0.000 0.260 294 V C 1.819 177.803 176.094 -0.182 0.000 1.098 294 V CA 1.611 63.580 62.300 -0.553 0.000 1.121 294 V CB -0.767 30.695 31.823 -0.602 0.000 0.714 294 V HN 0.448 nan 8.190 nan 0.000 0.487 295 L N -0.300 120.841 121.223 -0.138 0.000 2.599 295 L HA 0.284 4.624 4.340 0.000 0.000 0.230 295 L C 0.861 177.657 176.870 -0.123 0.000 1.141 295 L CA -0.111 54.683 54.840 -0.077 0.000 0.877 295 L CB -0.282 41.688 42.059 -0.148 0.000 1.009 295 L HN 0.323 nan 8.230 nan 0.000 0.447 296 R N -1.339 119.080 120.500 -0.135 0.000 3.146 296 R HA -0.139 4.201 4.340 0.000 0.000 0.250 296 R C -2.261 173.965 176.300 -0.123 0.000 0.912 296 R CA 0.012 56.022 56.100 -0.150 0.000 0.633 296 R CB -2.220 27.898 30.300 -0.304 0.000 1.180 296 R HN 0.234 nan 8.270 nan 0.000 0.464 297 P HA 0.021 nan 4.420 nan 0.000 0.270 297 P C 0.693 177.894 177.300 -0.164 0.000 1.227 297 P CA -0.201 62.836 63.100 -0.106 0.000 0.788 297 P CB 0.529 32.230 31.700 0.001 0.000 0.926 298 D N -0.773 119.473 120.400 -0.256 0.000 2.327 298 D HA 0.122 4.762 4.640 0.000 0.000 0.205 298 D C 0.211 176.379 176.300 -0.219 0.000 0.989 298 D CA 0.859 54.750 54.000 -0.181 0.000 0.873 298 D CB 0.509 41.070 40.800 -0.399 0.000 0.955 298 D HN 0.064 nan 8.370 nan 0.000 0.515 299 V N 0.178 119.967 119.914 -0.208 0.000 3.155 299 V HA 0.427 4.547 4.120 0.000 0.000 0.272 299 V C -2.188 173.944 176.094 0.063 0.000 1.639 299 V CA -0.953 61.276 62.300 -0.119 0.000 1.006 299 V CB 1.634 33.474 31.823 0.028 0.000 1.244 299 V HN 0.132 nan 8.190 nan 0.000 0.458 300 W N 6.020 127.350 121.300 0.050 0.000 3.097 300 W HA 0.882 5.542 4.660 0.000 0.000 0.335 300 W C -2.144 174.428 176.519 0.088 0.000 1.114 300 W CA -1.342 55.989 57.345 -0.024 0.000 1.231 300 W CB 0.661 30.082 29.460 -0.065 0.000 1.388 300 W HN 0.508 nan 8.180 nan 0.000 0.485 304 G N 3.475 112.218 108.800 -0.096 0.000 2.866 304 G HA2 0.690 4.650 3.960 0.000 0.000 0.289 304 G HA3 0.690 4.650 3.960 0.000 0.000 0.289 304 G C -0.989 174.044 174.900 0.222 0.000 1.396 304 G CA -0.565 44.484 45.100 -0.085 0.000 0.848 304 G HN 0.601 nan 8.290 nan 0.000 0.515 305 H N -2.415 116.807 119.070 0.253 0.000 2.495 305 H HA 0.762 5.318 4.556 0.000 0.000 0.350 305 H C 0.469 175.790 175.328 -0.011 0.000 1.202 305 H CA -0.769 55.325 56.048 0.077 0.000 1.322 305 H CB 1.176 30.814 29.762 -0.207 0.000 1.544 305 H HN 0.895 nan 8.280 nan 0.000 0.565 306 C N -0.173 119.196 119.300 0.115 0.000 3.332 306 C HA 0.895 5.355 4.460 0.000 0.000 0.329 306 C C 0.385 175.398 174.990 0.038 0.000 1.434 306 C CA -0.557 58.505 59.018 0.074 0.000 1.314 306 C CB 1.078 28.829 27.740 0.019 0.000 1.664 306 C HN 1.237 nan 8.230 nan 0.000 0.457 307 G N 0.213 109.040 108.800 0.045 0.000 2.343 307 G HA2 0.599 4.559 3.960 0.000 0.000 0.319 307 G HA3 0.599 4.559 3.960 0.000 0.000 0.319 307 G C 0.148 175.066 174.900 0.030 0.000 1.126 307 G CA 0.086 45.226 45.100 0.067 0.000 0.889 307 G HN 1.510 nan 8.290 nan 0.000 0.457 308 G N 0.859 109.673 108.800 0.023 0.000 2.370 308 G HA2 0.415 4.375 3.960 0.000 0.000 0.272 308 G HA3 0.415 4.375 3.960 0.000 0.000 0.272 308 G C 0.729 175.668 174.900 0.064 0.000 1.208 308 G CA -0.571 44.532 45.100 0.005 0.000 0.856 308 G HN 0.563 nan 8.290 nan 0.000 0.500 309 L N 1.580 122.836 121.223 0.055 0.000 2.513 309 L HA 0.249 4.589 4.340 0.000 0.000 0.222 309 L C 0.897 177.881 176.870 0.189 0.000 1.096 309 L CA -0.010 54.913 54.840 0.139 0.000 0.857 309 L CB -0.039 42.074 42.059 0.090 0.000 1.026 309 L HN 0.260 nan 8.230 nan 0.000 0.469 310 R N 0.920 121.460 120.500 0.067 0.000 2.312 310 R HA 0.095 4.435 4.340 0.000 0.000 0.311 310 R C 0.960 177.142 176.300 -0.196 0.000 1.004 310 R CA -0.273 55.840 56.100 0.021 0.000 0.902 310 R CB 1.314 31.606 30.300 -0.012 0.000 1.073 310 R HN 0.079 nan 8.270 nan 0.000 0.457 311 E N 1.234 121.251 120.200 -0.304 0.000 2.209 311 E HA -0.193 4.157 4.350 0.000 0.000 0.196 311 E C 0.922 177.328 176.600 -0.324 0.000 0.993 311 E CA 1.941 57.947 56.400 -0.657 0.000 0.819 311 E CB -0.090 29.444 29.700 -0.277 0.000 0.745 311 E HN 0.507 nan 8.360 nan 0.000 0.477 312 S N -0.719 114.877 115.700 -0.173 0.000 2.607 312 S HA -0.046 4.424 4.470 0.000 0.000 0.224 312 S C 0.603 175.130 174.600 -0.121 0.000 0.969 312 S CA -0.305 57.823 58.200 -0.120 0.000 0.927 312 S CB -0.365 62.794 63.200 -0.068 0.000 0.772 312 S HN 0.328 nan 8.310 nan 0.000 0.533 313 Q N 1.002 120.714 119.800 -0.146 0.000 2.259 313 Q HA 0.695 5.035 4.340 0.000 0.000 0.249 313 Q C -0.554 175.360 176.000 -0.143 0.000 0.914 313 Q CA -0.375 55.354 55.803 -0.123 0.000 0.904 313 Q CB 1.517 30.193 28.738 -0.103 0.000 1.213 313 Q HN 0.454 nan 8.270 nan 0.000 0.428 314 A N 2.646 125.389 122.820 -0.128 0.000 2.337 314 A HA 0.507 4.827 4.320 0.000 0.000 0.329 314 A C -0.247 177.261 177.584 -0.127 0.000 1.146 314 A CA -0.820 51.130 52.037 -0.145 0.000 0.800 314 A CB 0.646 19.563 19.000 -0.138 0.000 1.220 314 A HN 0.783 nan 8.150 nan 0.000 0.472 315 I N 1.526 122.017 120.570 -0.132 0.000 2.826 315 I HA 0.157 4.327 4.170 0.000 0.000 0.295 315 I C 1.508 177.624 176.117 -0.002 0.000 1.213 315 I CA 2.102 63.368 61.300 -0.057 0.000 1.436 315 I CB 0.274 38.257 38.000 -0.029 0.000 1.348 315 I HN 1.118 nan 8.210 nan 0.000 0.570 316 G N 4.070 112.869 108.800 -0.003 0.000 2.232 316 G HA2 -0.196 3.764 3.960 0.000 0.000 0.226 316 G HA3 -0.196 3.764 3.960 0.000 0.000 0.226 316 G C 0.075 174.745 174.900 -0.383 0.000 0.996 316 G CA -0.393 44.663 45.100 -0.073 0.000 0.626 316 G HN 0.576 nan 8.290 nan 0.000 0.509 317 D N -0.017 120.199 120.400 -0.307 0.000 2.360 317 D HA 0.525 5.165 4.640 0.000 0.000 0.242 317 D C 0.094 176.104 176.300 -0.484 0.000 1.184 317 D CA 0.381 54.151 54.000 -0.384 0.000 0.930 317 D CB 0.320 41.016 40.800 -0.174 0.000 1.161 317 D HN 0.202 nan 8.370 nan 0.000 0.447 318 Y N -0.752 119.531 120.300 -0.030 0.000 2.446 318 Y HA 0.458 5.008 4.550 0.000 0.000 0.338 318 Y C 0.188 176.075 175.900 -0.020 0.000 1.055 318 Y CA -0.956 57.120 58.100 -0.040 0.000 1.101 318 Y CB 1.476 39.920 38.460 -0.027 0.000 1.221 318 Y HN -0.090 nan 8.280 nan 0.000 0.460 319 V N 4.492 124.504 119.914 0.164 0.000 2.407 319 V HA 0.301 4.421 4.120 0.000 0.000 0.291 319 V C -1.030 175.112 176.094 0.080 0.000 1.018 319 V CA -0.758 61.586 62.300 0.073 0.000 0.842 319 V CB 1.649 33.482 31.823 0.017 0.000 0.996 319 V HN 0.532 nan 8.190 nan 0.000 0.426 320 L N 5.611 126.865 121.223 0.051 0.000 2.255 320 L HA 0.804 5.144 4.340 0.000 0.000 0.289 320 L C 0.571 177.418 176.870 -0.037 0.000 1.046 320 L CA -0.036 54.836 54.840 0.052 0.000 0.816 320 L CB 0.948 43.061 42.059 0.089 0.000 1.197 320 L HN 0.732 nan 8.230 nan 0.000 0.427 321 A N 3.690 126.489 122.820 -0.035 0.000 2.454 321 A HA 0.381 4.701 4.320 0.000 0.000 0.260 321 A C 0.329 177.836 177.584 -0.128 0.000 1.106 321 A CA 0.119 52.049 52.037 -0.179 0.000 0.780 321 A CB -0.176 18.655 19.000 -0.283 0.000 1.044 321 A HN 0.963 nan 8.150 nan 0.000 0.498 322 H N 0.338 119.271 119.070 -0.228 0.000 2.755 322 H HA 0.637 5.193 4.556 0.000 0.000 0.273 322 H C -0.099 175.103 175.328 -0.210 0.000 1.055 322 H CA -0.279 55.674 56.048 -0.157 0.000 1.191 322 H CB -0.392 29.314 29.762 -0.093 0.000 1.536 322 H HN 0.950 nan 8.280 nan 0.000 0.529 323 A N -0.162 122.623 122.820 -0.059 0.000 2.567 323 A HA 0.581 4.901 4.320 0.000 0.000 0.291 323 A C -2.188 175.096 177.584 -0.500 0.000 1.048 323 A CA -0.890 51.023 52.037 -0.207 0.000 0.661 323 A CB 0.723 19.667 19.000 -0.094 0.000 1.288 323 A HN 0.150 nan 8.150 nan 0.000 0.424 324 Y N -0.378 119.927 120.300 0.008 0.000 2.442 324 Y HA 0.615 5.165 4.550 0.000 0.000 0.344 324 Y C -0.322 175.537 175.900 -0.069 0.000 0.976 324 Y CA -0.733 57.344 58.100 -0.040 0.000 1.040 324 Y CB 2.180 40.605 38.460 -0.057 0.000 1.228 324 Y HN 0.623 nan 8.280 nan 0.000 0.451 325 L N 4.239 125.488 121.223 0.044 0.000 2.264 325 L HA 0.527 4.867 4.340 0.000 0.000 0.287 325 L C -0.433 176.418 176.870 -0.031 0.000 1.039 325 L CA -0.730 54.098 54.840 -0.020 0.000 0.829 325 L CB 0.416 42.424 42.059 -0.085 0.000 1.211 325 L HN 0.536 nan 8.230 nan 0.000 0.427 326 R N 3.644 124.126 120.500 -0.029 0.000 2.609 326 R HA 0.154 4.494 4.340 0.000 0.000 0.271 326 R C -0.473 175.763 176.300 -0.106 0.000 1.403 326 R CA 0.066 56.125 56.100 -0.069 0.000 1.138 326 R CB -0.064 30.196 30.300 -0.067 0.000 1.142 326 R HN 0.563 nan 8.270 nan 0.000 0.559 327 D N 0.759 121.063 120.400 -0.160 0.000 2.525 327 D HA -0.036 4.604 4.640 0.000 0.000 0.229 327 D C 0.370 176.393 176.300 -0.462 0.000 1.202 327 D CA 0.212 54.048 54.000 -0.272 0.000 0.828 327 D CB 0.547 41.252 40.800 -0.158 0.000 1.008 327 D HN 0.458 nan 8.370 nan 0.000 0.493 328 D N -0.951 119.253 120.400 -0.328 0.000 2.305 328 D HA -0.113 4.527 4.640 0.000 0.000 0.206 328 D C 0.805 177.001 176.300 -0.173 0.000 0.974 328 D CA 0.493 54.344 54.000 -0.249 0.000 0.871 328 D CB 0.053 40.764 40.800 -0.149 0.000 0.947 328 D HN 0.108 nan 8.370 nan 0.000 0.516 329 H N -0.497 118.562 119.070 -0.020 0.000 5.008 329 H HA -0.209 4.347 4.556 0.000 0.000 0.076 329 H C 1.852 177.169 175.328 -0.019 0.000 0.562 329 H CA 1.354 57.394 56.048 -0.013 0.000 1.089 329 H CB -1.628 28.134 29.762 -0.000 0.000 0.500 329 H HN 0.236 nan 8.280 nan 0.000 0.725 330 V N 1.551 121.522 119.914 0.096 0.000 2.636 330 V HA -0.188 3.932 4.120 0.000 0.000 0.258 330 V C 2.074 178.177 176.094 0.015 0.000 1.092 330 V CA 2.396 64.720 62.300 0.041 0.000 1.110 330 V CB -0.397 31.427 31.823 0.003 0.000 0.685 330 V HN 0.370 nan 8.190 nan 0.000 0.481 331 L N -1.065 120.157 121.223 -0.000 0.000 2.906 331 L HA 0.229 4.569 4.340 0.000 0.000 0.255 331 L C 1.491 178.357 176.870 -0.007 0.000 1.166 331 L CA -0.125 54.705 54.840 -0.016 0.000 0.977 331 L CB 0.190 42.218 42.059 -0.053 0.000 1.313 331 L HN 0.192 nan 8.230 nan 0.000 0.549 332 D N 1.385 121.796 120.400 0.018 0.000 2.149 332 D HA -0.197 4.443 4.640 0.000 0.000 0.198 332 D C 2.193 178.500 176.300 0.011 0.000 0.990 332 D CA 1.548 55.561 54.000 0.021 0.000 0.839 332 D CB 0.182 41.013 40.800 0.051 0.000 0.948 332 D HN 0.347 nan 8.370 nan 0.000 0.460 333 A N 0.528 123.356 122.820 0.012 0.000 1.877 333 A HA -0.134 4.186 4.320 0.000 0.000 0.216 333 A C 2.387 179.975 177.584 0.007 0.000 1.186 333 A CA 2.163 54.206 52.037 0.010 0.000 0.620 333 A CB -0.695 18.312 19.000 0.012 0.000 0.822 333 A HN 0.246 nan 8.150 nan 0.000 0.443 334 V N -4.149 115.768 119.914 0.006 0.000 3.235 334 V HA 0.375 4.495 4.120 0.000 0.000 0.259 334 V C 0.598 176.691 176.094 -0.001 0.000 1.133 334 V CA 0.660 62.962 62.300 0.004 0.000 1.128 334 V CB -0.209 31.617 31.823 0.005 0.000 0.757 334 V HN 0.299 nan 8.190 nan 0.000 0.469 335 L N 1.682 122.900 121.223 -0.009 0.000 2.563 335 L HA 0.662 5.002 4.340 0.000 0.000 0.259 335 L C -2.904 173.953 176.870 -0.020 0.000 1.034 335 L CA -1.735 53.098 54.840 -0.012 0.000 0.899 335 L CB 1.540 43.578 42.059 -0.034 0.000 1.159 335 L HN -0.017 nan 8.230 nan 0.000 0.456 336 P HA 0.096 nan 4.420 nan 0.000 0.263 336 P C -2.061 175.228 177.300 -0.019 0.000 1.175 336 P CA -0.649 62.447 63.100 -0.007 0.000 0.761 336 P CB 0.249 31.949 31.700 0.000 0.000 0.794 337 P HA -0.194 nan 4.420 nan 0.000 0.222 337 P C 0.736 178.024 177.300 -0.020 0.000 1.142 337 P CA 1.402 64.492 63.100 -0.016 0.000 0.788 337 P CB -0.200 31.503 31.700 0.005 0.000 0.767 338 D N -1.819 118.573 120.400 -0.013 0.000 2.340 338 D HA -0.033 4.607 4.640 0.000 0.000 0.220 338 D C 0.376 176.666 176.300 -0.018 0.000 1.039 338 D CA 0.200 54.193 54.000 -0.011 0.000 0.866 338 D CB -0.041 40.758 40.800 -0.002 0.000 0.913 338 D HN 0.100 nan 8.370 nan 0.000 0.523 339 I N 3.450 124.000 120.570 -0.033 0.000 2.352 339 I HA 0.184 4.354 4.170 0.000 0.000 0.290 339 I C -2.019 174.039 176.117 -0.099 0.000 1.036 339 I CA -2.388 58.886 61.300 -0.043 0.000 1.336 339 I CB 0.623 38.599 38.000 -0.039 0.000 1.407 339 I HN -0.143 nan 8.210 nan 0.000 0.497 340 P HA 0.232 nan 4.420 nan 0.000 0.276 340 P C -0.748 176.428 177.300 -0.205 0.000 1.235 340 P CA -0.258 62.788 63.100 -0.090 0.000 0.772 340 P CB 1.267 32.952 31.700 -0.026 0.000 0.871 341 I N 6.012 126.468 120.570 -0.189 0.000 2.337 341 I HA 0.256 4.426 4.170 0.000 0.000 0.285 341 I C -1.285 174.869 176.117 0.062 0.000 1.041 341 I CA -2.627 58.527 61.300 -0.244 0.000 1.199 341 I CB 0.447 38.312 38.000 -0.226 0.000 1.370 341 I HN 0.277 nan 8.210 nan 0.000 0.470 342 P HA 0.315 nan 4.420 nan 0.000 0.279 342 P C -0.359 177.106 177.300 0.275 0.000 1.282 342 P CA -0.348 62.857 63.100 0.175 0.000 0.788 342 P CB 1.084 32.877 31.700 0.155 0.000 1.139 343 S N -0.272 115.520 115.700 0.153 0.000 2.565 343 S HA 0.444 4.914 4.470 0.000 0.000 0.290 343 S C 0.151 174.746 174.600 -0.008 0.000 1.150 343 S CA -0.598 57.669 58.200 0.112 0.000 1.058 343 S CB 0.415 63.665 63.200 0.084 0.000 1.032 343 S HN 0.223 nan 8.310 nan 0.000 0.510 344 I N 2.879 123.370 120.570 -0.133 0.000 2.301 344 I HA 0.240 4.410 4.170 0.000 0.000 0.292 344 I C 1.388 177.460 176.117 -0.074 0.000 1.046 344 I CA -0.584 60.624 61.300 -0.153 0.000 1.282 344 I CB -0.209 37.610 38.000 -0.301 0.000 1.409 344 I HN 0.802 nan 8.210 nan 0.000 0.484 345 A N 5.869 128.665 122.820 -0.040 0.000 1.903 345 A HA -0.214 4.106 4.320 0.000 0.000 0.219 345 A C 1.955 179.531 177.584 -0.014 0.000 1.191 345 A CA 1.701 53.725 52.037 -0.021 0.000 0.638 345 A CB -0.302 18.688 19.000 -0.017 0.000 0.823 345 A HN 0.681 nan 8.150 nan 0.000 0.451 346 E N -0.336 119.853 120.200 -0.019 0.000 2.070 346 E HA -0.138 4.212 4.350 0.000 0.000 0.197 346 E C 1.970 178.573 176.600 0.005 0.000 1.004 346 E CA 1.439 57.838 56.400 -0.002 0.000 0.805 346 E CB -0.659 29.039 29.700 -0.003 0.000 0.744 346 E HN 0.371 nan 8.360 nan 0.000 0.451 347 V N 1.106 121.008 119.914 -0.020 0.000 2.427 347 V HA -0.218 3.902 4.120 0.000 0.000 0.248 347 V C 2.196 178.309 176.094 0.033 0.000 1.051 347 V CA 1.415 63.715 62.300 0.000 0.000 1.048 347 V CB -0.463 31.334 31.823 -0.043 0.000 0.666 347 V HN 0.235 nan 8.190 nan 0.000 0.456 348 Q N 0.203 120.018 119.800 0.025 0.000 2.050 348 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 348 Q C 2.432 178.481 176.000 0.081 0.000 0.980 348 Q CA 1.597 57.430 55.803 0.051 0.000 0.840 348 Q CB -0.363 28.389 28.738 0.024 0.000 0.898 348 Q HN 0.596 nan 8.270 nan 0.000 0.424 349 R N 0.396 120.932 120.500 0.059 0.000 2.083 349 R HA -0.098 4.242 4.340 0.000 0.000 0.237 349 R C 2.337 178.713 176.300 0.126 0.000 1.137 349 R CA 1.333 57.490 56.100 0.095 0.000 0.951 349 R CB -0.484 29.850 30.300 0.057 0.000 0.851 349 R HN 0.249 nan 8.270 nan 0.000 0.434 350 A N 0.988 123.857 122.820 0.081 0.000 1.908 350 A HA -0.163 4.157 4.320 0.000 0.000 0.218 350 A C 2.020 179.642 177.584 0.064 0.000 1.181 350 A CA 1.197 53.272 52.037 0.064 0.000 0.627 350 A CB -0.426 18.604 19.000 0.050 0.000 0.818 350 A HN 0.123 nan 8.150 nan 0.000 0.445 351 L N -2.014 119.257 121.223 0.081 0.000 2.093 351 L HA -0.090 4.250 4.340 0.000 0.000 0.208 351 L C 2.284 179.204 176.870 0.084 0.000 1.085 351 L CA 1.752 56.634 54.840 0.071 0.000 0.755 351 L CB -1.285 40.828 42.059 0.090 0.000 0.904 351 L HN 0.601 nan 8.230 nan 0.000 0.435 352 Y N 0.498 120.799 120.300 0.003 0.000 2.153 352 Y HA -0.213 4.337 4.550 0.000 0.000 0.289 352 Y C 2.349 178.248 175.900 -0.001 0.000 1.127 352 Y CA 1.771 59.873 58.100 0.004 0.000 1.131 352 Y CB -0.121 38.346 38.460 0.011 0.000 0.995 352 Y HN 0.246 nan 8.280 nan 0.000 0.505 353 D N 0.145 120.589 120.400 0.072 0.000 2.117 353 D HA -0.177 4.463 4.640 0.000 0.000 0.197 353 D C 2.260 178.512 176.300 -0.079 0.000 0.987 353 D CA 1.555 55.542 54.000 -0.021 0.000 0.829 353 D CB -0.718 40.114 40.800 0.054 0.000 0.961 353 D HN 0.455 nan 8.370 nan 0.000 0.460 354 A N 0.231 123.021 122.820 -0.049 0.000 2.024 354 A HA -0.156 4.164 4.320 0.000 0.000 0.220 354 A C 2.294 179.809 177.584 -0.115 0.000 1.164 354 A CA 1.878 53.875 52.037 -0.067 0.000 0.643 354 A CB -0.699 18.270 19.000 -0.051 0.000 0.806 354 A HN 0.223 nan 8.150 nan 0.000 0.451 355 T N -0.450 114.008 114.554 -0.161 0.000 2.896 355 T HA -0.058 4.292 4.350 0.000 0.000 0.263 355 T C 1.928 176.520 174.700 -0.179 0.000 1.050 355 T CA 1.420 63.400 62.100 -0.201 0.000 1.140 355 T CB -0.083 68.654 68.868 -0.218 0.000 0.877 355 T HN 0.524 nan 8.240 nan 0.000 0.457 356 K N 0.797 121.055 120.400 -0.236 0.000 2.002 356 K HA 0.004 4.324 4.320 0.000 0.000 0.209 356 K C 2.223 178.766 176.600 -0.096 0.000 1.048 356 K CA 1.112 57.288 56.287 -0.185 0.000 0.930 356 K CB -0.415 31.960 32.500 -0.209 0.000 0.714 356 K HN 0.255 nan 8.250 nan 0.000 0.438 357 L N 0.545 121.720 121.223 -0.080 0.000 1.943 357 L HA -0.234 4.106 4.340 0.000 0.000 0.215 357 L C 2.431 179.279 176.870 -0.036 0.000 1.074 357 L CA 1.281 56.094 54.840 -0.045 0.000 0.759 357 L CB -0.823 41.215 42.059 -0.036 0.000 0.888 357 L HN 0.011 nan 8.230 nan 0.000 0.433 358 V N -1.081 118.805 119.914 -0.046 0.000 2.407 358 V HA -0.259 3.861 4.120 0.000 0.000 0.248 358 V C 2.510 178.597 176.094 -0.011 0.000 1.055 358 V CA 2.023 64.303 62.300 -0.033 0.000 1.049 358 V CB -0.363 31.427 31.823 -0.056 0.000 0.662 358 V HN 0.434 nan 8.190 nan 0.000 0.455 359 S N -0.584 115.109 115.700 -0.013 0.000 2.603 359 S HA 0.168 4.638 4.470 0.000 0.000 0.220 359 S C 1.637 176.250 174.600 0.022 0.000 0.967 359 S CA 0.752 58.974 58.200 0.038 0.000 0.920 359 S CB -0.369 62.878 63.200 0.079 0.000 0.773 359 S HN 0.998 nan 8.310 nan 0.000 0.529 360 G N 1.646 110.445 108.800 -0.002 0.000 2.187 360 G HA2 -0.291 3.669 3.960 0.000 0.000 0.261 360 G HA3 -0.291 3.669 3.960 0.000 0.000 0.261 360 G C 0.076 174.973 174.900 -0.005 0.000 1.000 360 G CA 0.347 45.446 45.100 -0.002 0.000 0.718 360 G HN 0.571 nan 8.290 nan 0.000 0.519 361 R N 0.762 121.253 120.500 -0.014 0.000 2.666 361 R HA 0.369 4.709 4.340 0.000 0.000 0.275 361 R C -2.292 173.990 176.300 -0.029 0.000 1.266 361 R CA -1.721 54.371 56.100 -0.014 0.000 1.401 361 R CB 1.040 31.336 30.300 -0.007 0.000 1.145 361 R HN 0.236 nan 8.270 nan 0.000 0.581 362 P HA 0.080 nan 4.420 nan 0.000 0.288 362 P C 0.858 178.160 177.300 0.003 0.000 1.291 362 P CA 0.099 63.191 63.100 -0.013 0.000 0.766 362 P CB 0.508 32.207 31.700 -0.002 0.000 1.242 363 G N 0.658 109.469 108.800 0.018 0.000 2.634 363 G HA2 -0.287 3.673 3.960 0.000 0.000 0.309 363 G HA3 -0.287 3.673 3.960 0.000 0.000 0.309 363 G C 0.504 175.436 174.900 0.052 0.000 1.265 363 G CA 0.815 45.936 45.100 0.035 0.000 0.998 363 G HN 0.688 nan 8.290 nan 0.000 0.551 364 E N 1.267 121.498 120.200 0.051 0.000 2.496 364 E HA 0.173 4.523 4.350 0.000 0.000 0.200 364 E C 1.496 178.126 176.600 0.049 0.000 1.016 364 E CA 0.894 57.335 56.400 0.068 0.000 0.962 364 E CB 0.365 30.102 29.700 0.061 0.000 1.071 364 E HN 0.784 nan 8.360 nan 0.000 0.457 365 E N 0.939 121.157 120.200 0.030 0.000 2.285 365 E HA -0.101 4.249 4.350 0.000 0.000 0.194 365 E C 1.919 178.530 176.600 0.019 0.000 0.997 365 E CA 1.068 57.480 56.400 0.021 0.000 0.845 365 E CB 0.144 29.852 29.700 0.012 0.000 0.782 365 E HN 0.242 nan 8.360 nan 0.000 0.491 366 V N 0.080 119.999 119.914 0.008 0.000 2.392 366 V HA -0.268 3.852 4.120 0.000 0.000 0.249 366 V C 2.132 178.251 176.094 0.042 0.000 1.059 366 V CA 1.475 63.773 62.300 -0.004 0.000 1.051 366 V CB -0.705 31.057 31.823 -0.102 0.000 0.658 366 V HN 0.094 nan 8.190 nan 0.000 0.455 367 K N 0.480 120.920 120.400 0.066 0.000 2.189 367 K HA -0.272 4.048 4.320 0.000 0.000 0.207 367 K C 2.215 178.838 176.600 0.038 0.000 1.046 367 K CA 2.354 58.680 56.287 0.066 0.000 0.928 367 K CB -0.428 32.107 32.500 0.059 0.000 0.720 367 K HN 0.722 nan 8.250 nan 0.000 0.458 368 Q N -0.789 119.027 119.800 0.027 0.000 2.378 368 Q HA -0.071 4.269 4.340 0.000 0.000 0.205 368 Q C 1.802 177.804 176.000 0.003 0.000 0.954 368 Q CA 0.694 56.503 55.803 0.010 0.000 0.901 368 Q CB 0.201 28.943 28.738 0.007 0.000 0.981 368 Q HN 0.078 nan 8.270 nan 0.000 0.483 369 R N -0.583 119.930 120.500 0.022 0.000 2.342 369 R HA 0.178 4.518 4.340 0.000 0.000 0.204 369 R C -0.531 175.803 176.300 0.057 0.000 0.882 369 R CA 0.109 56.219 56.100 0.018 0.000 1.041 369 R CB 0.624 30.958 30.300 0.058 0.000 1.188 369 R HN 0.035 nan 8.270 nan 0.000 0.598 370 L N 1.260 122.538 121.223 0.092 0.000 2.313 370 L HA 0.595 4.935 4.340 0.000 0.000 0.283 370 L C -1.288 175.634 176.870 0.086 0.000 1.013 370 L CA -0.756 54.160 54.840 0.127 0.000 0.816 370 L CB 1.550 43.693 42.059 0.141 0.000 1.236 370 L HN -0.049 nan 8.230 nan 0.000 0.419 371 R N 2.529 123.065 120.500 0.060 0.000 2.480 371 R HA 0.642 4.982 4.340 0.000 0.000 0.306 371 R C -1.273 175.017 176.300 -0.018 0.000 0.958 371 R CA -0.243 55.864 56.100 0.012 0.000 0.861 371 R CB 1.516 31.804 30.300 -0.020 0.000 1.171 371 R HN 0.702 nan 8.270 nan 0.000 0.445 372 T N 2.955 117.477 114.554 -0.053 0.000 2.749 372 T HA 0.770 5.120 4.350 0.000 0.000 0.287 372 T C -0.327 174.150 174.700 -0.372 0.000 0.970 372 T CA 0.121 62.132 62.100 -0.148 0.000 0.980 372 T CB 1.360 70.176 68.868 -0.087 0.000 0.924 372 T HN 0.772 nan 8.240 nan 0.000 0.456 373 G N 1.897 110.340 108.800 -0.596 0.000 2.494 373 G HA2 0.481 4.441 3.960 0.000 0.000 0.308 373 G HA3 0.481 4.441 3.960 0.000 0.000 0.308 373 G C -1.043 173.438 174.900 -0.698 0.000 1.263 373 G CA -0.657 43.907 45.100 -0.893 0.000 0.840 373 G HN 0.522 nan 8.290 nan 0.000 0.479 374 T N 0.497 114.879 114.554 -0.286 0.000 2.817 374 T HA 0.546 4.896 4.350 0.000 0.000 0.293 374 T C 0.002 174.590 174.700 -0.187 0.000 0.964 374 T CA -0.087 61.942 62.100 -0.118 0.000 1.085 374 T CB 1.348 70.220 68.868 0.006 0.000 0.921 374 T HN 0.482 nan 8.240 nan 0.000 0.502 375 V N 3.830 123.618 119.914 -0.210 0.000 2.547 375 V HA 0.468 4.588 4.120 0.000 0.000 0.299 375 V C -0.054 175.951 176.094 -0.149 0.000 1.040 375 V CA -0.816 61.383 62.300 -0.168 0.000 0.913 375 V CB 1.987 33.759 31.823 -0.085 0.000 0.992 375 V HN 0.649 nan 8.190 nan 0.000 0.449 376 V N 2.918 122.680 119.914 -0.254 0.000 2.370 376 V HA 0.421 4.541 4.120 0.000 0.000 0.283 376 V C 0.219 176.176 176.094 -0.228 0.000 1.023 376 V CA -0.246 61.870 62.300 -0.307 0.000 0.857 376 V CB 1.665 33.100 31.823 -0.647 0.000 0.985 376 V HN 0.972 nan 8.190 nan 0.000 0.443 377 T N 3.662 118.130 114.554 -0.143 0.000 2.758 377 T HA 0.500 4.850 4.350 0.000 0.000 0.285 377 T C -0.012 174.597 174.700 -0.152 0.000 0.981 377 T CA -0.176 61.848 62.100 -0.128 0.000 0.965 377 T CB 1.430 70.239 68.868 -0.098 0.000 0.927 377 T HN 0.784 nan 8.240 nan 0.000 0.448 378 T N 0.973 115.445 114.554 -0.138 0.000 2.924 378 T HA 0.403 4.753 4.350 0.000 0.000 0.291 378 T C 0.019 174.685 174.700 -0.057 0.000 1.045 378 T CA -0.846 61.188 62.100 -0.110 0.000 1.015 378 T CB 1.284 70.114 68.868 -0.062 0.000 1.103 378 T HN 0.619 nan 8.240 nan 0.000 0.496 379 D N 1.032 121.406 120.400 -0.044 0.000 2.363 379 D HA 0.131 4.771 4.640 0.000 0.000 0.214 379 D C -0.090 176.261 176.300 0.085 0.000 1.093 379 D CA -0.176 53.834 54.000 0.018 0.000 0.837 379 D CB 0.224 41.045 40.800 0.034 0.000 0.948 379 D HN 0.382 nan 8.370 nan 0.000 0.507 380 D N 0.899 121.373 120.400 0.123 0.000 2.472 380 D HA 0.154 4.794 4.640 0.000 0.000 0.234 380 D C 1.217 177.675 176.300 0.263 0.000 1.088 380 D CA -0.584 53.526 54.000 0.182 0.000 0.882 380 D CB 1.227 42.155 40.800 0.213 0.000 1.037 380 D HN -0.089 nan 8.370 nan 0.000 0.520 381 R N 3.022 123.639 120.500 0.196 0.000 2.120 381 R HA -0.011 4.329 4.340 0.000 0.000 0.234 381 R C 0.361 176.766 176.300 0.175 0.000 1.123 381 R CA 1.120 57.352 56.100 0.219 0.000 0.975 381 R CB 0.080 30.455 30.300 0.126 0.000 0.866 381 R HN 0.213 nan 8.270 nan 0.000 0.446 382 N N 1.339 120.090 118.700 0.085 0.000 2.466 382 N HA -0.035 4.705 4.740 0.000 0.000 0.251 382 N C 0.400 175.862 175.510 -0.080 0.000 1.164 382 N CA 0.176 53.189 53.050 -0.061 0.000 0.888 382 N CB -0.063 38.400 38.487 -0.040 0.000 1.177 382 N HN 0.461 nan 8.380 nan 0.000 0.498 383 W N 0.864 122.201 121.300 0.061 0.000 2.341 383 W HA -0.137 4.523 4.660 0.000 0.000 0.283 383 W C 0.484 177.045 176.519 0.070 0.000 1.215 383 W CA 0.407 57.800 57.345 0.080 0.000 1.211 383 W CB -0.688 28.854 29.460 0.136 0.000 1.131 383 W HN 0.053 nan 8.180 nan 0.000 0.552 384 E N 1.424 121.020 120.200 -1.006 0.000 2.209 384 E HA -0.164 4.186 4.350 0.000 0.000 0.196 384 E C 2.162 178.579 176.600 -0.306 0.000 0.993 384 E CA 1.755 57.631 56.400 -0.873 0.000 0.819 384 E CB -0.755 28.402 29.700 -0.905 0.000 0.745 384 E HN 0.338 nan 8.360 nan 0.000 0.477 385 L N -0.002 121.103 121.223 -0.197 0.000 2.622 385 L HA 0.027 4.367 4.340 0.000 0.000 0.233 385 L C 0.979 177.837 176.870 -0.021 0.000 1.156 385 L CA 0.655 55.442 54.840 -0.089 0.000 0.866 385 L CB -0.042 41.978 42.059 -0.066 0.000 0.980 385 L HN -0.002 nan 8.230 nan 0.000 0.448 386 R N -2.181 118.333 120.500 0.024 0.000 2.661 386 R HA 0.057 4.397 4.340 0.000 0.000 0.429 386 R C 0.725 177.073 176.300 0.081 0.000 1.044 386 R CA -0.244 55.887 56.100 0.051 0.000 1.065 386 R CB 0.180 30.521 30.300 0.068 0.000 1.377 386 R HN 0.000 nan 8.270 nan 0.000 0.600 387 Y N 2.458 122.734 120.300 -0.039 0.000 2.053 387 Y HA -0.349 4.201 4.550 0.000 0.000 0.277 387 Y C 2.417 178.252 175.900 -0.109 0.000 1.159 387 Y CA 2.289 60.359 58.100 -0.050 0.000 1.125 387 Y CB -0.374 38.052 38.460 -0.057 0.000 0.969 387 Y HN 0.180 nan 8.280 nan 0.000 0.492 388 S N 0.524 116.050 115.700 -0.290 0.000 2.381 388 S HA -0.344 4.126 4.470 0.000 0.000 0.230 388 S C 2.258 176.668 174.600 -0.318 0.000 1.052 388 S CA 1.822 59.803 58.200 -0.364 0.000 1.068 388 S CB -1.534 61.571 63.200 -0.158 0.000 0.918 388 S HN 0.593 nan 8.310 nan 0.000 0.448 389 A N 1.058 123.766 122.820 -0.186 0.000 2.070 389 A HA 0.060 4.380 4.320 0.000 0.000 0.220 389 A C 2.321 179.808 177.584 -0.160 0.000 1.159 389 A CA 1.695 53.655 52.037 -0.128 0.000 0.656 389 A CB -0.700 18.270 19.000 -0.050 0.000 0.800 389 A HN 0.597 nan 8.150 nan 0.000 0.453 390 S N -0.975 114.558 115.700 -0.279 0.000 2.497 390 S HA 0.304 4.774 4.470 0.000 0.000 0.221 390 S C 2.204 176.455 174.600 -0.582 0.000 1.037 390 S CA 0.466 58.447 58.200 -0.366 0.000 0.920 390 S CB -0.115 62.809 63.200 -0.460 0.000 0.800 390 S HN 0.764 nan 8.310 nan 0.000 0.505 391 A N 2.338 124.693 122.820 -0.775 0.000 1.909 391 A HA -0.216 4.104 4.320 0.000 0.000 0.221 391 A C 2.086 179.531 177.584 -0.231 0.000 1.223 391 A CA 1.954 53.584 52.037 -0.679 0.000 0.658 391 A CB -0.999 17.483 19.000 -0.864 0.000 0.831 391 A HN 0.435 nan 8.150 nan 0.000 0.462 392 L N -0.481 120.638 121.223 -0.173 0.000 2.012 392 L HA -0.166 4.174 4.340 0.000 0.000 0.210 392 L C 2.476 179.364 176.870 0.030 0.000 1.073 392 L CA 2.316 57.123 54.840 -0.054 0.000 0.748 392 L CB -0.582 41.446 42.059 -0.052 0.000 0.891 392 L HN 0.398 nan 8.230 nan 0.000 0.431 393 R N -1.891 118.648 120.500 0.066 0.000 2.092 393 R HA -0.112 4.228 4.340 0.000 0.000 0.231 393 R C 2.179 178.638 176.300 0.265 0.000 1.119 393 R CA 1.356 57.546 56.100 0.150 0.000 0.970 393 R CB -0.411 29.992 30.300 0.172 0.000 0.864 393 R HN 0.260 nan 8.270 nan 0.000 0.440 394 F N 1.193 121.135 119.950 -0.014 0.000 2.095 394 F HA -0.207 4.320 4.527 0.000 0.000 0.298 394 F C 2.146 177.953 175.800 0.012 0.000 1.104 394 F CA 1.030 59.031 58.000 0.001 0.000 1.232 394 F CB -0.982 38.049 39.000 0.051 0.000 0.987 394 F HN 0.147 nan 8.300 nan 0.000 0.475 395 N N 0.006 118.843 118.700 0.228 0.000 2.080 395 N HA -0.175 4.565 4.740 0.000 0.000 0.189 395 N C 1.930 177.491 175.510 0.085 0.000 1.036 395 N CA 0.655 53.782 53.050 0.129 0.000 0.846 395 N CB -0.152 38.387 38.487 0.087 0.000 1.015 395 N HN 0.039 nan 8.380 nan 0.000 0.423 396 L N 1.308 122.575 121.223 0.074 0.000 2.081 396 L HA -0.161 4.179 4.340 0.000 0.000 0.212 396 L C 2.334 179.229 176.870 0.041 0.000 1.080 396 L CA 1.706 56.576 54.840 0.049 0.000 0.754 396 L CB -0.933 41.152 42.059 0.044 0.000 0.893 396 L HN 0.290 nan 8.230 nan 0.000 0.433 397 S N -1.753 113.975 115.700 0.046 0.000 2.575 397 S HA 0.040 4.510 4.470 0.000 0.000 0.215 397 S C 0.734 175.343 174.600 0.014 0.000 0.966 397 S CA -0.423 57.788 58.200 0.018 0.000 0.911 397 S CB -0.030 63.163 63.200 -0.010 0.000 0.780 397 S HN 0.408 nan 8.310 nan 0.000 0.514 398 R N 0.559 121.078 120.500 0.031 0.000 3.422 398 R HA -0.122 4.218 4.340 0.000 0.000 0.267 398 R C 0.330 176.624 176.300 -0.009 0.000 1.074 398 R CA 0.763 56.880 56.100 0.028 0.000 0.718 398 R CB -3.070 27.253 30.300 0.037 0.000 1.157 398 R HN 0.742 nan 8.270 nan 0.000 0.440 399 A N -0.078 122.718 122.820 -0.041 0.000 2.561 399 A HA 0.250 4.570 4.320 0.000 0.000 0.234 399 A C 1.470 178.992 177.584 -0.103 0.000 1.055 399 A CA 0.550 52.500 52.037 -0.144 0.000 0.756 399 A CB 0.621 19.419 19.000 -0.336 0.000 0.986 399 A HN 0.150 nan 8.150 nan 0.000 0.505 400 V N 1.060 120.891 119.914 -0.138 0.000 3.484 400 V HA 0.505 4.625 4.120 0.000 0.000 0.252 400 V C 0.890 176.922 176.094 -0.103 0.000 1.282 400 V CA 1.568 63.807 62.300 -0.102 0.000 1.104 400 V CB 0.134 31.884 31.823 -0.122 0.000 0.868 400 V HN 1.366 nan 8.190 nan 0.000 0.457 401 A N -0.432 122.295 122.820 -0.156 0.000 2.599 401 A HA 0.786 5.106 4.320 0.000 0.000 0.290 401 A C -1.826 175.613 177.584 -0.240 0.000 1.101 401 A CA -0.341 51.610 52.037 -0.143 0.000 0.674 401 A CB 1.743 20.692 19.000 -0.086 0.000 1.277 401 A HN 0.123 nan 8.150 nan 0.000 0.419 402 I N 0.948 121.386 120.570 -0.220 0.000 2.619 402 I HA 0.587 4.757 4.170 0.000 0.000 0.292 402 I C -1.746 174.279 176.117 -0.154 0.000 1.100 402 I CA -0.359 60.754 61.300 -0.311 0.000 1.043 402 I CB 1.840 39.494 38.000 -0.577 0.000 1.239 402 I HN 0.965 nan 8.210 nan 0.000 0.420 406 S N 1.416 117.052 115.700 -0.106 0.000 2.435 406 S HA -0.370 4.100 4.470 0.000 0.000 0.250 406 S C 2.101 176.502 174.600 -0.331 0.000 1.065 406 S CA 2.336 60.489 58.200 -0.078 0.000 1.243 406 S CB -0.778 62.504 63.200 0.137 0.000 1.158 406 S HN 0.478 nan 8.310 nan 0.000 0.430 407 A N 0.779 123.382 122.820 -0.362 0.000 1.948 407 A HA -0.177 4.143 4.320 0.000 0.000 0.220 407 A C 2.349 179.655 177.584 -0.464 0.000 1.177 407 A CA 2.398 54.076 52.037 -0.599 0.000 0.636 407 A CB -1.466 17.387 19.000 -0.245 0.000 0.815 407 A HN 0.590 nan 8.150 nan 0.000 0.449 408 T N 0.440 114.809 114.554 -0.308 0.000 2.674 408 T HA -0.104 4.246 4.350 0.000 0.000 0.265 408 T C 1.819 176.358 174.700 -0.268 0.000 1.039 408 T CA 1.394 63.341 62.100 -0.255 0.000 1.150 408 T CB -0.303 68.435 68.868 -0.217 0.000 0.864 408 T HN 0.313 nan 8.240 nan 0.000 0.427 409 I N 1.879 122.271 120.570 -0.297 0.000 2.163 409 I HA -0.171 3.999 4.170 0.000 0.000 0.243 409 I C 2.962 179.029 176.117 -0.083 0.000 1.085 409 I CA 1.380 62.526 61.300 -0.257 0.000 1.347 409 I CB -1.593 36.258 38.000 -0.250 0.000 1.044 409 I HN 0.209 nan 8.210 nan 0.000 0.408 410 A N 0.795 123.420 122.820 -0.325 0.000 1.902 410 A HA -0.132 4.188 4.320 0.000 0.000 0.217 410 A C 2.575 179.711 177.584 -0.746 0.000 1.181 410 A CA 2.101 53.729 52.037 -0.682 0.000 0.623 410 A CB -0.787 17.627 19.000 -0.977 0.000 0.818 410 A HN 0.431 nan 8.150 nan 0.000 0.443 411 A N -1.284 121.255 122.820 -0.468 0.000 1.898 411 A HA -0.164 4.156 4.320 0.000 0.000 0.216 411 A C 2.128 179.615 177.584 -0.162 0.000 1.181 411 A CA 1.593 53.443 52.037 -0.311 0.000 0.620 411 A CB -0.467 18.381 19.000 -0.254 0.000 0.819 411 A HN 0.491 nan 8.150 nan 0.000 0.442 412 Q N -0.451 119.301 119.800 -0.079 0.000 2.124 412 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 412 Q C 2.214 178.386 176.000 0.287 0.000 0.977 412 Q CA 1.526 57.376 55.803 0.079 0.000 0.850 412 Q CB -0.871 28.039 28.738 0.287 0.000 0.901 412 Q HN 0.664 nan 8.270 nan 0.000 0.429 413 G N -0.124 108.890 108.800 0.355 0.000 2.421 413 G HA2 -0.315 3.645 3.960 0.000 0.000 0.216 413 G HA3 -0.315 3.645 3.960 0.000 0.000 0.216 413 G C 1.390 176.371 174.900 0.134 0.000 1.171 413 G CA 0.880 46.129 45.100 0.248 0.000 0.775 413 G HN 0.407 nan 8.290 nan 0.000 0.543 414 Y N 1.576 121.781 120.300 -0.160 0.000 2.097 414 Y HA -0.153 4.397 4.550 0.000 0.000 0.282 414 Y C 3.092 178.938 175.900 -0.091 0.000 1.152 414 Y CA 2.177 60.259 58.100 -0.031 0.000 1.136 414 Y CB -0.144 38.238 38.460 -0.131 0.000 0.975 414 Y HN 0.042 nan 8.280 nan 0.000 0.498 415 R N -0.965 119.489 120.500 -0.076 0.000 2.081 415 R HA -0.164 4.176 4.340 0.000 0.000 0.235 415 R C 1.437 177.501 176.300 -0.393 0.000 1.131 415 R CA 1.677 57.570 56.100 -0.345 0.000 0.960 415 R CB -0.577 29.339 30.300 -0.640 0.000 0.856 415 R HN 0.351 nan 8.270 nan 0.000 0.436 416 F N 0.244 120.213 119.950 0.032 0.000 2.660 416 F HA 0.236 4.763 4.527 0.000 0.000 0.302 416 F C 0.157 175.843 175.800 -0.190 0.000 1.103 416 F CA -0.552 57.429 58.000 -0.032 0.000 1.340 416 F CB -0.021 39.059 39.000 0.134 0.000 1.048 416 F HN -0.199 nan 8.300 nan 0.000 0.551 417 R N -0.246 120.223 120.500 -0.053 0.000 3.267 417 R HA -0.120 4.220 4.340 0.000 0.000 0.254 417 R C -1.491 174.727 176.300 -0.137 0.000 0.993 417 R CA 0.074 56.117 56.100 -0.095 0.000 0.670 417 R CB -2.480 27.755 30.300 -0.109 0.000 1.125 417 R HN 0.057 nan 8.270 nan 0.000 0.434 418 V N 0.855 120.653 119.914 -0.192 0.000 2.409 418 V HA 0.361 4.481 4.120 0.000 0.000 0.290 418 V C -1.966 173.919 176.094 -0.349 0.000 1.017 418 V CA -2.168 59.872 62.300 -0.434 0.000 0.841 418 V CB 2.262 33.489 31.823 -0.992 0.000 1.003 418 V HN 0.032 nan 8.190 nan 0.000 0.426 419 P HA 0.058 nan 4.420 nan 0.000 0.263 419 P C -1.268 175.886 177.300 -0.243 0.000 1.175 419 P CA 0.627 63.517 63.100 -0.350 0.000 0.761 419 P CB 0.035 31.499 31.700 -0.394 0.000 0.794 420 Y N 0.734 121.005 120.300 -0.048 0.000 2.644 420 Y HA 0.911 5.461 4.550 0.000 0.000 0.338 420 Y C -0.148 175.859 175.900 0.179 0.000 1.119 420 Y CA -1.435 56.737 58.100 0.120 0.000 1.060 420 Y CB 1.022 39.625 38.460 0.239 0.000 1.294 420 Y HN 0.586 nan 8.280 nan 0.000 0.472 421 G N -0.326 108.727 108.800 0.421 0.000 2.632 421 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 421 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 421 G C -1.998 173.109 174.900 0.345 0.000 1.465 421 G CA -1.016 44.278 45.100 0.322 0.000 0.824 421 G HN 0.693 nan 8.290 nan 0.000 0.509 422 T N 0.569 115.310 114.554 0.312 0.000 2.881 422 T HA 0.545 4.895 4.350 0.000 0.000 0.291 422 T C -1.169 173.648 174.700 0.194 0.000 0.990 422 T CA -0.304 61.957 62.100 0.268 0.000 0.976 422 T CB 1.507 70.588 68.868 0.355 0.000 0.970 422 T HN 0.614 nan 8.240 nan 0.000 0.438 423 L N 5.041 126.373 121.223 0.182 0.000 2.427 423 L HA 0.597 4.937 4.340 0.000 0.000 0.264 423 L C -1.227 175.836 176.870 0.323 0.000 0.989 423 L CA -0.445 54.514 54.840 0.198 0.000 0.865 423 L CB 0.456 42.606 42.059 0.153 0.000 1.209 423 L HN 0.587 nan 8.230 nan 0.000 0.430 424 L N 3.145 124.522 121.223 0.256 0.000 2.400 424 L HA 0.616 4.956 4.340 0.000 0.000 0.264 424 L C -0.398 176.580 176.870 0.180 0.000 1.061 424 L CA -0.791 54.205 54.840 0.261 0.000 0.799 424 L CB 1.757 43.899 42.059 0.138 0.000 1.240 424 L HN 0.613 nan 8.230 nan 0.000 0.461 425 C N 1.187 120.551 119.300 0.107 0.000 2.396 425 C HA 0.527 4.987 4.460 0.000 0.000 0.321 425 C C 0.037 175.043 174.990 0.027 0.000 1.233 425 C CA -0.619 58.401 59.018 0.003 0.000 1.440 425 C CB 0.900 28.576 27.740 -0.107 0.000 2.110 425 C HN 0.495 nan 8.230 nan 0.000 0.473 426 V N 6.985 126.869 119.914 -0.049 0.000 2.434 426 V HA 0.118 4.238 4.120 0.000 0.000 0.281 426 V C 1.403 177.419 176.094 -0.131 0.000 1.005 426 V CA 1.215 63.470 62.300 -0.075 0.000 1.089 426 V CB 0.691 32.467 31.823 -0.079 0.000 0.978 426 V HN 1.050 nan 8.190 nan 0.000 0.474 427 S N 2.161 117.687 115.700 -0.290 0.000 2.540 427 S HA 0.178 4.648 4.470 0.000 0.000 0.218 427 S C 0.257 174.707 174.600 -0.249 0.000 0.977 427 S CA 0.132 58.006 58.200 -0.544 0.000 0.918 427 S CB -0.065 62.434 63.200 -1.169 0.000 0.806 427 S HN 0.952 nan 8.310 nan 0.000 0.496 428 D N -0.191 120.128 120.400 -0.135 0.000 2.913 428 D HA 0.147 4.787 4.640 0.000 0.000 0.293 428 D C -1.893 174.397 176.300 -0.017 0.000 1.238 428 D CA -0.618 53.340 54.000 -0.070 0.000 0.738 428 D CB 0.402 41.157 40.800 -0.075 0.000 1.254 428 D HN 0.124 nan 8.370 nan 0.000 0.429 429 K N 0.653 121.058 120.400 0.009 0.000 2.701 429 K HA 0.355 4.675 4.320 0.000 0.000 0.212 429 K C -2.246 174.410 176.600 0.093 0.000 1.035 429 K CA -1.530 54.801 56.287 0.073 0.000 1.048 429 K CB 2.364 34.894 32.500 0.050 0.000 1.234 429 K HN 0.020 nan 8.250 nan 0.000 0.540 430 P HA -0.186 nan 4.420 nan 0.000 0.216 430 P C 0.777 178.035 177.300 -0.070 0.000 1.153 430 P CA 0.927 64.042 63.100 0.026 0.000 0.858 430 P CB 0.275 32.079 31.700 0.173 0.000 0.789 431 L N -2.556 118.640 121.223 -0.045 0.000 2.610 431 L HA -0.019 4.321 4.340 0.000 0.000 0.232 431 L C 0.427 176.963 176.870 -0.558 0.000 1.149 431 L CA 1.404 56.042 54.840 -0.336 0.000 0.872 431 L CB -1.575 40.263 42.059 -0.368 0.000 0.992 431 L HN 0.120 nan 8.230 nan 0.000 0.447 432 H N -1.889 117.142 119.070 -0.065 0.000 2.674 432 H HA 0.497 5.053 4.556 0.000 0.000 0.235 432 H C 1.394 176.686 175.328 -0.061 0.000 1.330 432 H CA 0.113 56.127 56.048 -0.057 0.000 1.052 432 H CB 0.280 30.014 29.762 -0.046 0.000 1.954 432 H HN 0.077 nan 8.280 nan 0.000 0.566 433 G N 0.743 109.534 108.800 -0.014 0.000 2.302 433 G HA2 -0.368 3.592 3.960 0.000 0.000 0.263 433 G HA3 -0.368 3.592 3.960 0.000 0.000 0.263 433 G C 0.417 175.301 174.900 -0.027 0.000 0.995 433 G CA 0.358 45.442 45.100 -0.026 0.000 0.622 433 G HN 0.499 nan 8.290 nan 0.000 0.538 434 E N 0.810 121.003 120.200 -0.012 0.000 2.206 434 E HA 0.525 4.875 4.350 0.000 0.000 0.244 434 E C 0.264 176.845 176.600 -0.031 0.000 1.055 434 E CA -0.325 56.060 56.400 -0.026 0.000 0.970 434 E CB 0.486 30.166 29.700 -0.033 0.000 1.256 434 E HN 0.495 nan 8.360 nan 0.000 0.456 435 I N 2.297 122.838 120.570 -0.048 0.000 2.353 435 I HA 0.312 4.482 4.170 0.000 0.000 0.293 435 I C 0.459 176.539 176.117 -0.061 0.000 0.992 435 I CA -0.328 60.936 61.300 -0.061 0.000 1.268 435 I CB 0.917 38.860 38.000 -0.095 0.000 1.387 435 I HN 0.217 nan 8.210 nan 0.000 0.478 436 K N 5.665 126.024 120.400 -0.069 0.000 2.250 436 K HA 0.778 5.098 4.320 0.000 0.000 0.261 436 K C -1.843 174.694 176.600 -0.104 0.000 1.047 436 K CA -0.922 55.318 56.287 -0.079 0.000 0.884 436 K CB 2.155 34.610 32.500 -0.076 0.000 1.476 436 K HN 0.251 nan 8.250 nan 0.000 0.445 437 L N -0.063 121.088 121.223 -0.120 0.000 2.555 437 L HA 0.386 4.726 4.340 0.000 0.000 0.264 437 L C -2.861 173.888 176.870 -0.201 0.000 0.972 437 L CA -1.731 53.020 54.840 -0.148 0.000 0.876 437 L CB 0.796 42.805 42.059 -0.084 0.000 1.216 437 L HN 0.280 nan 8.230 nan 0.000 0.415 438 P HA 0.243 nan 4.420 nan 0.000 0.257 438 P C 1.099 178.228 177.300 -0.285 0.000 1.162 438 P CA 1.399 64.170 63.100 -0.549 0.000 0.762 438 P CB 0.632 31.684 31.700 -1.079 0.000 0.753 439 G N 1.538 110.305 108.800 -0.055 0.000 2.316 439 G HA2 -0.165 3.795 3.960 0.000 0.000 0.203 439 G HA3 -0.165 3.795 3.960 0.000 0.000 0.203 439 G C 0.082 175.022 174.900 0.067 0.000 0.999 439 G CA -0.173 45.017 45.100 0.151 0.000 0.649 439 G HN 0.667 nan 8.290 nan 0.000 0.489 440 Q N 1.332 121.140 119.800 0.013 0.000 2.214 440 Q HA 0.776 5.116 4.340 0.000 0.000 0.251 440 Q C 0.520 176.533 176.000 0.022 0.000 0.936 440 Q CA 0.300 56.108 55.803 0.009 0.000 0.894 440 Q CB 1.247 29.976 28.738 -0.015 0.000 1.252 440 Q HN 1.499 nan 8.270 nan 0.000 0.448 441 A N 4.118 126.950 122.820 0.021 0.000 2.520 441 A HA 0.011 4.331 4.320 0.000 0.000 0.279 441 A C -0.114 177.498 177.584 0.046 0.000 1.031 441 A CA 1.008 53.062 52.037 0.028 0.000 0.943 441 A CB -1.172 17.839 19.000 0.019 0.000 0.899 441 A HN 0.642 nan 8.150 nan 0.000 0.508 442 N N 1.694 120.435 118.700 0.069 0.000 2.700 442 N HA 0.097 4.837 4.740 0.000 0.000 0.242 442 N C 0.699 176.285 175.510 0.128 0.000 1.541 442 N CA -0.327 52.793 53.050 0.117 0.000 0.764 442 N CB 0.211 38.775 38.487 0.128 0.000 1.319 442 N HN 0.644 nan 8.380 nan 0.000 0.518 443 R N 0.423 120.969 120.500 0.076 0.000 2.162 443 R HA -0.207 4.133 4.340 0.000 0.000 0.245 443 R C 0.808 177.040 176.300 -0.114 0.000 1.129 443 R CA 2.326 58.386 56.100 -0.066 0.000 0.940 443 R CB -0.284 29.904 30.300 -0.186 0.000 0.875 443 R HN 0.346 nan 8.270 nan 0.000 0.437 444 F N -1.013 118.946 119.950 0.016 0.000 2.202 444 F HA -0.201 4.326 4.527 0.000 0.000 0.301 444 F C 2.238 178.068 175.800 0.051 0.000 1.082 444 F CA 1.421 59.430 58.000 0.016 0.000 1.313 444 F CB -0.639 38.366 39.000 0.008 0.000 1.024 444 F HN 0.203 nan 8.300 nan 0.000 0.495 445 Y N 1.068 121.440 120.300 0.120 0.000 2.231 445 Y HA -0.070 4.480 4.550 0.000 0.000 0.294 445 Y C 2.287 178.215 175.900 0.046 0.000 1.120 445 Y CA 1.098 59.235 58.100 0.063 0.000 1.141 445 Y CB -0.546 37.934 38.460 0.033 0.000 1.022 445 Y HN -0.112 nan 8.280 nan 0.000 0.523 446 E N 0.200 120.307 120.200 -0.154 0.000 2.086 446 E HA -0.217 4.133 4.350 0.000 0.000 0.200 446 E C 2.417 178.882 176.600 -0.226 0.000 1.012 446 E CA 1.450 57.716 56.400 -0.223 0.000 0.812 446 E CB -1.116 28.528 29.700 -0.093 0.000 0.743 446 E HN 0.603 nan 8.360 nan 0.000 0.453 447 G N 0.547 109.250 108.800 -0.161 0.000 2.470 447 G HA2 -0.139 3.821 3.960 0.000 0.000 0.220 447 G HA3 -0.139 3.821 3.960 0.000 0.000 0.220 447 G C 1.577 176.416 174.900 -0.102 0.000 1.121 447 G CA 0.971 45.990 45.100 -0.135 0.000 0.766 447 G HN 0.383 nan 8.290 nan 0.000 0.553 448 A N 0.238 122.994 122.820 -0.106 0.000 2.132 448 A HA 0.330 4.650 4.320 0.000 0.000 0.213 448 A C 2.209 179.799 177.584 0.009 0.000 1.154 448 A CA 0.174 52.201 52.037 -0.016 0.000 0.753 448 A CB -0.132 18.872 19.000 0.007 0.000 0.826 448 A HN 0.345 nan 8.150 nan 0.000 0.469 449 I N -0.555 119.899 120.570 -0.194 0.000 2.194 449 I HA -0.267 3.903 4.170 0.000 0.000 0.246 449 I C 2.805 178.853 176.117 -0.115 0.000 1.093 449 I CA 1.707 62.844 61.300 -0.272 0.000 1.355 449 I CB -0.220 37.437 38.000 -0.572 0.000 1.046 449 I HN 0.405 nan 8.210 nan 0.000 0.413 450 S N 0.018 115.663 115.700 -0.093 0.000 2.368 450 S HA -0.231 4.239 4.470 0.000 0.000 0.224 450 S C 2.035 176.642 174.600 0.012 0.000 1.029 450 S CA 1.558 59.728 58.200 -0.050 0.000 0.988 450 S CB -0.210 62.958 63.200 -0.052 0.000 0.838 450 S HN 0.448 nan 8.310 nan 0.000 0.462 451 E N -0.098 120.140 120.200 0.063 0.000 2.077 451 E HA -0.248 4.102 4.350 0.000 0.000 0.193 451 E C 1.957 178.645 176.600 0.148 0.000 0.989 451 E CA 1.287 57.745 56.400 0.098 0.000 0.800 451 E CB -0.426 29.370 29.700 0.160 0.000 0.746 451 E HN 0.793 nan 8.360 nan 0.000 0.452 452 H N -0.179 118.980 119.070 0.148 0.000 2.289 452 H HA -0.190 4.366 4.556 0.000 0.000 0.296 452 H C 2.421 177.804 175.328 0.091 0.000 1.091 452 H CA 1.403 57.555 56.048 0.174 0.000 1.274 452 H CB 0.031 30.073 29.762 0.465 0.000 1.364 452 H HN 0.216 nan 8.280 nan 0.000 0.490 453 L N 1.134 122.450 121.223 0.155 0.000 2.042 453 L HA -0.211 4.129 4.340 0.000 0.000 0.210 453 L C 2.283 179.070 176.870 -0.138 0.000 1.076 453 L CA 1.530 56.365 54.840 -0.009 0.000 0.749 453 L CB -0.591 41.498 42.059 0.050 0.000 0.893 453 L HN 0.335 nan 8.230 nan 0.000 0.432 454 Q N -0.392 119.325 119.800 -0.137 0.000 2.170 454 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 454 Q C 2.353 178.261 176.000 -0.154 0.000 0.976 454 Q CA 1.796 57.474 55.803 -0.209 0.000 0.858 454 Q CB -0.274 28.372 28.738 -0.153 0.000 0.907 454 Q HN 0.625 nan 8.270 nan 0.000 0.433 455 I N -0.140 120.362 120.570 -0.114 0.000 2.252 455 I HA -0.192 3.978 4.170 0.000 0.000 0.245 455 I C 2.267 178.320 176.117 -0.107 0.000 1.102 455 I CA 1.180 62.407 61.300 -0.123 0.000 1.385 455 I CB -0.629 37.261 38.000 -0.182 0.000 1.064 455 I HN 0.203 nan 8.210 nan 0.000 0.414 456 G N 1.355 110.083 108.800 -0.119 0.000 2.421 456 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 456 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 456 G C 1.693 176.532 174.900 -0.102 0.000 1.171 456 G CA 0.642 45.676 45.100 -0.109 0.000 0.775 456 G HN 0.309 nan 8.290 nan 0.000 0.543 457 I N 0.190 120.665 120.570 -0.159 0.000 2.226 457 I HA -0.148 4.022 4.170 0.000 0.000 0.245 457 I C 2.817 178.876 176.117 -0.096 0.000 1.100 457 I CA 1.242 62.441 61.300 -0.169 0.000 1.374 457 I CB -0.162 37.594 38.000 -0.407 0.000 1.057 457 I HN 0.087 nan 8.210 nan 0.000 0.413 458 R N 1.613 122.057 120.500 -0.094 0.000 2.092 458 R HA -0.061 4.279 4.340 0.000 0.000 0.231 458 R C 2.204 178.482 176.300 -0.037 0.000 1.119 458 R CA 1.638 57.708 56.100 -0.050 0.000 0.970 458 R CB -0.649 29.621 30.300 -0.050 0.000 0.864 458 R HN 0.332 nan 8.270 nan 0.000 0.440 459 A N 0.574 123.372 122.820 -0.036 0.000 1.908 459 A HA -0.125 4.195 4.320 0.000 0.000 0.218 459 A C 2.270 179.851 177.584 -0.005 0.000 1.181 459 A CA 1.678 53.709 52.037 -0.009 0.000 0.627 459 A CB -0.620 18.382 19.000 0.003 0.000 0.818 459 A HN 0.370 nan 8.150 nan 0.000 0.445 460 I N -0.254 120.304 120.570 -0.020 0.000 2.226 460 I HA -0.244 3.926 4.170 0.000 0.000 0.245 460 I C 1.927 177.941 176.117 -0.172 0.000 1.100 460 I CA 1.539 62.805 61.300 -0.058 0.000 1.374 460 I CB -0.535 37.440 38.000 -0.041 0.000 1.057 460 I HN 0.258 nan 8.210 nan 0.000 0.413 461 D N 0.998 121.336 120.400 -0.104 0.000 2.104 461 D HA -0.161 4.479 4.640 0.000 0.000 0.194 461 D C 2.331 178.584 176.300 -0.078 0.000 0.994 461 D CA 1.281 55.223 54.000 -0.095 0.000 0.830 461 D CB -0.378 40.410 40.800 -0.019 0.000 0.959 461 D HN 0.260 nan 8.370 nan 0.000 0.452 462 L N 0.095 121.296 121.223 -0.037 0.000 2.042 462 L HA -0.167 4.173 4.340 0.000 0.000 0.210 462 L C 2.552 179.424 176.870 0.004 0.000 1.076 462 L CA 0.762 55.597 54.840 -0.009 0.000 0.749 462 L CB -0.369 41.695 42.059 0.008 0.000 0.893 462 L HN 0.065 nan 8.230 nan 0.000 0.432 463 L N -0.774 120.454 121.223 0.009 0.000 2.056 463 L HA -0.182 4.158 4.340 0.000 0.000 0.207 463 L C 2.821 179.743 176.870 0.087 0.000 1.078 463 L CA 1.026 55.909 54.840 0.073 0.000 0.749 463 L CB -0.508 41.634 42.059 0.137 0.000 0.901 463 L HN 0.234 nan 8.230 nan 0.000 0.433 464 R N 0.411 120.856 120.500 -0.091 0.000 2.127 464 R HA -0.189 4.151 4.340 0.000 0.000 0.238 464 R C 2.206 178.512 176.300 0.011 0.000 1.134 464 R CA 1.415 57.428 56.100 -0.145 0.000 0.975 464 R CB -0.144 29.829 30.300 -0.545 0.000 0.865 464 R HN 0.366 nan 8.270 nan 0.000 0.447 465 A N 0.873 123.690 122.820 -0.006 0.000 1.929 465 A HA -0.077 4.243 4.320 0.000 0.000 0.216 465 A C 1.734 179.346 177.584 0.048 0.000 1.176 465 A CA 0.930 52.977 52.037 0.017 0.000 0.628 465 A CB -0.237 18.765 19.000 0.004 0.000 0.816 465 A HN 0.289 nan 8.150 nan 0.000 0.444 466 E N -0.207 120.031 120.200 0.062 0.000 2.396 466 E HA -0.028 4.322 4.350 0.000 0.000 0.200 466 E C 1.604 178.261 176.600 0.095 0.000 1.023 466 E CA 0.700 57.144 56.400 0.074 0.000 0.857 466 E CB -0.693 29.056 29.700 0.082 0.000 0.775 466 E HN 0.663 nan 8.360 nan 0.000 0.525 467 G N 1.846 110.715 108.800 0.116 0.000 2.629 467 G HA2 -0.434 3.526 3.960 0.000 0.000 0.313 467 G HA3 -0.434 3.526 3.960 0.000 0.000 0.313 467 G C 0.711 175.706 174.900 0.157 0.000 1.217 467 G CA 0.793 45.970 45.100 0.128 0.000 0.994 467 G HN 0.330 nan 8.290 nan 0.000 0.549 468 D N 0.477 120.955 120.400 0.130 0.000 2.317 468 D HA 0.187 4.827 4.640 0.000 0.000 0.211 468 D C 2.526 178.917 176.300 0.152 0.000 0.966 468 D CA 0.675 54.769 54.000 0.156 0.000 0.876 468 D CB -0.044 40.814 40.800 0.096 0.000 0.927 468 D HN 0.344 nan 8.370 nan 0.000 0.519 469 R N 0.237 120.802 120.500 0.109 0.000 2.139 469 R HA -0.109 4.231 4.340 0.000 0.000 0.243 469 R C 1.883 178.253 176.300 0.117 0.000 1.145 469 R CA 0.374 56.525 56.100 0.086 0.000 0.976 469 R CB -0.543 29.794 30.300 0.062 0.000 0.866 469 R HN 0.171 nan 8.270 nan 0.000 0.449 470 L N 0.206 121.530 121.223 0.168 0.000 1.978 470 L HA -0.202 4.138 4.340 0.000 0.000 0.218 470 L C 0.043 176.992 176.870 0.131 0.000 1.075 470 L CA 1.903 56.842 54.840 0.166 0.000 0.767 470 L CB -0.640 41.575 42.059 0.261 0.000 0.890 470 L HN 0.202 nan 8.230 nan 0.000 0.434 471 H N -0.393 118.734 119.070 0.096 0.000 2.646 471 H HA 0.484 5.040 4.556 0.000 0.000 0.325 471 H C 0.483 175.847 175.328 0.060 0.000 1.075 471 H CA 0.151 56.261 56.048 0.103 0.000 1.421 471 H CB 0.609 30.522 29.762 0.251 0.000 1.461 471 H HN 0.459 nan 8.280 nan 0.000 0.525 472 S N 2.009 117.771 115.700 0.102 0.000 2.810 472 S HA 0.469 4.939 4.470 0.000 0.000 0.315 472 S C 0.778 175.399 174.600 0.035 0.000 1.138 472 S CA -1.143 57.084 58.200 0.045 0.000 0.889 472 S CB 1.925 65.129 63.200 0.007 0.000 1.236 472 S HN 0.641 nan 8.310 nan 0.000 0.548 473 R N 0.295 120.798 120.500 0.004 0.000 2.310 473 R HA 0.210 4.550 4.340 0.000 0.000 0.202 473 R C 1.329 177.621 176.300 -0.013 0.000 0.933 473 R CA 0.082 56.177 56.100 -0.009 0.000 1.054 473 R CB -0.168 30.113 30.300 -0.031 0.000 0.985 473 R HN 0.599 nan 8.270 nan 0.000 0.489 474 K N 0.549 120.947 120.400 -0.003 0.000 2.360 474 K HA -0.101 4.219 4.320 0.000 0.000 0.201 474 K C 1.278 177.882 176.600 0.007 0.000 1.046 474 K CA 0.929 57.224 56.287 0.014 0.000 0.940 474 K CB 0.095 32.611 32.500 0.026 0.000 0.748 474 K HN 0.248 nan 8.250 nan 0.000 0.465 475 L N 0.136 121.343 121.223 -0.027 0.000 2.664 475 L HA 0.120 4.460 4.340 0.000 0.000 0.233 475 L C 0.484 177.292 176.870 -0.103 0.000 1.113 475 L CA -0.247 54.535 54.840 -0.097 0.000 0.896 475 L CB 0.168 42.184 42.059 -0.071 0.000 1.163 475 L HN 0.018 nan 8.230 nan 0.000 0.497 476 R N 1.082 121.554 120.500 -0.047 0.000 2.590 476 R HA 0.146 4.486 4.340 0.000 0.000 0.274 476 R C 0.464 176.737 176.300 -0.044 0.000 1.061 476 R CA 0.214 56.295 56.100 -0.030 0.000 1.081 476 R CB 0.617 30.895 30.300 -0.038 0.000 0.984 476 R HN 0.102 nan 8.270 nan 0.000 0.448 477 T N -1.491 113.067 114.554 0.007 0.000 2.910 477 T HA 0.273 4.623 4.350 0.000 0.000 0.279 477 T C 0.970 175.731 174.700 0.101 0.000 0.989 477 T CA -0.750 61.408 62.100 0.096 0.000 0.968 477 T CB 0.453 69.396 68.868 0.125 0.000 1.135 477 T HN 0.331 nan 8.240 nan 0.000 0.562 478 F N 1.659 121.628 119.950 0.032 0.000 2.146 478 F HA 0.063 4.590 4.527 0.000 0.000 0.298 478 F C 1.959 177.801 175.800 0.070 0.000 1.096 478 F CA 1.093 59.125 58.000 0.052 0.000 1.275 478 F CB -0.802 38.230 39.000 0.054 0.000 1.008 478 F HN 0.645 nan 8.300 nan 0.000 0.480 479 N N -0.068 118.788 118.700 0.260 0.000 2.378 479 N HA 0.039 4.779 4.740 0.000 0.000 0.243 479 N C -0.296 175.277 175.510 0.106 0.000 1.137 479 N CA -0.135 53.025 53.050 0.183 0.000 0.862 479 N CB -0.571 38.006 38.487 0.149 0.000 1.116 479 N HN 0.015 nan 8.380 nan 0.000 0.499 480 E N 1.658 121.903 120.200 0.074 0.000 2.480 480 E HA 0.119 4.469 4.350 0.000 0.000 0.258 480 E C -2.198 174.369 176.600 -0.054 0.000 0.984 480 E CA -1.458 54.951 56.400 0.014 0.000 0.930 480 E CB 0.297 30.006 29.700 0.015 0.000 0.936 480 E HN 0.276 nan 8.360 nan 0.000 0.466 481 P HA 0.073 nan 4.420 nan 0.000 0.272 481 P C -2.187 174.957 177.300 -0.260 0.000 1.223 481 P CA -1.007 61.948 63.100 -0.242 0.000 0.784 481 P CB 0.544 31.963 31.700 -0.469 0.000 0.923 482 P HA -0.120 nan 4.420 nan 0.000 0.215 482 P C 0.131 177.375 177.300 -0.093 0.000 1.153 482 P CA 1.263 64.070 63.100 -0.488 0.000 0.853 482 P CB -0.086 31.088 31.700 -0.877 0.000 0.788 483 F N 0.071 119.859 119.950 -0.271 0.000 2.484 483 F HA 0.167 4.694 4.527 0.000 0.000 0.360 483 F C 1.659 177.485 175.800 0.042 0.000 1.101 483 F CA -1.300 56.620 58.000 -0.134 0.000 1.251 483 F CB -0.591 38.377 39.000 -0.053 0.000 1.132 483 F HN -0.191 nan 8.300 nan 0.000 0.570 484 R N 0.000 120.598 120.500 0.163 0.000 2.786 484 R HA 0.000 4.340 4.340 0.000 0.000 0.208 484 R CA 0.000 56.170 56.100 0.116 0.000 0.921 484 R CB 0.000 30.004 30.300 -0.493 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535