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 3pky_1_A DATA FIRST_RESID 6 DATA SEQUENCE EQRVTLTNAD KVLYPATGTT KSDIFDYYAG VAEVMLGHIA GRPATRKRWP DATA SEQUENCE NGVDQPAFFE KQLALSAPPW LSRATVAHRS GTTTYPIIDS ATGLAWIAQQ DATA SEQUENCE AALEVHVPQW RFVAEPGSGE LNPGPATRLV FDLDPGEGVM MAQLAEVARA DATA SEQUENCE VRDLLADIGL VTFPVTSGSK GLHLYTPLDE PVSSRGATVL AKRVAQRLEQ DATA SEQUENCE AMPALVTSTM TKSLRAGKVF VDWSQNSGSK TTIAPYSLRG RTHPTVAAPR DATA SEQUENCE TWAELDDPAL RQLSYDEVLT RIARDGDLLE RLDADAP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.453 176.600 -0.246 0.000 1.382 6 E CA 0.000 56.309 56.400 -0.151 0.000 0.976 6 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 7 Q N 1.115 120.635 119.800 -0.467 0.000 2.257 7 Q HA 0.145 4.484 4.340 -0.001 0.000 0.273 7 Q C 0.126 175.759 176.000 -0.611 0.000 1.153 7 Q CA 0.232 55.475 55.803 -0.933 0.000 0.922 7 Q CB 0.621 28.197 28.738 -1.937 0.000 1.242 7 Q HN 0.124 nan 8.270 nan 0.000 0.409 8 R N 2.189 122.530 120.500 -0.265 0.000 2.536 8 R HA 0.581 4.920 4.340 -0.001 0.000 0.279 8 R C -1.348 175.045 176.300 0.156 0.000 1.001 8 R CA -0.620 55.454 56.100 -0.044 0.000 1.027 8 R CB 1.535 31.843 30.300 0.014 0.000 1.096 8 R HN 0.528 nan 8.270 nan 0.000 0.502 9 V N 2.862 122.900 119.914 0.207 0.000 2.525 9 V HA 0.272 4.391 4.120 -0.001 0.000 0.299 9 V C -0.616 175.619 176.094 0.236 0.000 1.034 9 V CA -0.763 61.733 62.300 0.325 0.000 0.863 9 V CB 2.009 34.101 31.823 0.449 0.000 0.999 9 V HN 0.873 nan 8.190 nan 0.000 0.423 10 T N 6.193 120.858 114.554 0.186 0.000 2.729 10 T HA 0.382 4.732 4.350 -0.001 0.000 0.296 10 T C -0.156 174.598 174.700 0.091 0.000 0.928 10 T CA -0.081 62.080 62.100 0.101 0.000 1.045 10 T CB 0.718 69.632 68.868 0.076 0.000 0.902 10 T HN 0.428 nan 8.240 nan 0.000 0.500 11 L N 5.643 126.862 121.223 -0.006 0.000 2.455 11 L HA 0.394 4.733 4.340 -0.001 0.000 0.272 11 L C 0.622 177.482 176.870 -0.017 0.000 1.174 11 L CA 0.468 55.285 54.840 -0.038 0.000 0.869 11 L CB 0.261 42.159 42.059 -0.269 0.000 1.130 11 L HN 0.758 nan 8.230 nan 0.000 0.474 12 T N 1.049 115.614 114.554 0.019 0.000 2.863 12 T HA 0.502 4.852 4.350 -0.001 0.000 0.285 12 T C -0.058 174.650 174.700 0.013 0.000 1.009 12 T CA -0.654 61.455 62.100 0.014 0.000 0.989 12 T CB 1.237 70.122 68.868 0.029 0.000 1.004 12 T HN 0.632 nan 8.240 nan 0.000 0.455 13 N N 0.077 118.780 118.700 0.005 0.000 2.780 13 N HA -0.158 4.582 4.740 -0.001 0.000 0.247 13 N C 1.104 176.616 175.510 0.004 0.000 1.076 13 N CA 0.814 53.868 53.050 0.006 0.000 0.688 13 N CB -1.584 36.911 38.487 0.013 0.000 0.957 13 N HN 1.015 nan 8.380 nan 0.000 0.551 14 A N 0.242 123.056 122.820 -0.009 0.000 1.884 14 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 14 A C 1.511 179.096 177.584 0.003 0.000 1.197 14 A CA 2.044 54.072 52.037 -0.015 0.000 0.637 14 A CB -0.182 18.794 19.000 -0.039 0.000 0.827 14 A HN 0.388 nan 8.150 nan 0.000 0.450 15 D N -0.553 119.848 120.400 0.003 0.000 2.336 15 D HA 0.071 4.711 4.640 -0.001 0.000 0.229 15 D C 0.525 176.831 176.300 0.011 0.000 1.061 15 D CA 0.251 54.256 54.000 0.009 0.000 0.875 15 D CB -0.189 40.614 40.800 0.006 0.000 0.904 15 D HN 0.487 nan 8.370 nan 0.000 0.525 16 K N 1.503 121.909 120.400 0.011 0.000 2.378 16 K HA 0.129 4.449 4.320 -0.001 0.000 0.288 16 K C -0.400 176.205 176.600 0.008 0.000 1.057 16 K CA -0.239 56.053 56.287 0.009 0.000 0.971 16 K CB 0.606 33.111 32.500 0.008 0.000 0.975 16 K HN -0.235 nan 8.250 nan 0.000 0.475 17 V N 7.513 127.430 119.914 0.006 0.000 2.479 17 V HA -0.017 4.103 4.120 -0.001 0.000 0.281 17 V C 1.220 177.299 176.094 -0.025 0.000 1.031 17 V CA 0.185 62.489 62.300 0.007 0.000 1.038 17 V CB 0.720 32.548 31.823 0.009 0.000 0.981 17 V HN 0.828 nan 8.190 nan 0.000 0.478 18 L N 4.291 125.485 121.223 -0.049 0.000 2.470 18 L HA 0.250 4.589 4.340 -0.001 0.000 0.219 18 L C -0.050 176.588 176.870 -0.387 0.000 1.071 18 L CA 0.453 55.172 54.840 -0.202 0.000 0.850 18 L CB 0.138 42.043 42.059 -0.258 0.000 1.040 18 L HN 0.544 nan 8.230 nan 0.000 0.475 19 Y N -0.146 120.094 120.300 -0.100 0.000 2.575 19 Y HA 0.282 4.832 4.550 -0.001 0.000 0.326 19 Y C -1.740 174.098 175.900 -0.104 0.000 0.979 19 Y CA -2.166 55.857 58.100 -0.129 0.000 1.286 19 Y CB 0.632 39.008 38.460 -0.139 0.000 1.093 19 Y HN -0.119 nan 8.280 nan 0.000 0.501 20 P HA -0.246 nan 4.420 nan 0.000 0.215 20 P C 1.502 178.786 177.300 -0.027 0.000 1.153 20 P CA 2.072 65.165 63.100 -0.012 0.000 0.853 20 P CB 0.361 32.045 31.700 -0.028 0.000 0.788 21 A N -0.526 122.252 122.820 -0.071 0.000 1.940 21 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 21 A C 2.134 179.644 177.584 -0.122 0.000 1.176 21 A CA 2.732 54.682 52.037 -0.144 0.000 0.631 21 A CB -1.755 17.043 19.000 -0.337 0.000 0.814 21 A HN 0.391 nan 8.150 nan 0.000 0.446 22 T N -5.875 108.628 114.554 -0.086 0.000 2.985 22 T HA 0.429 4.779 4.350 -0.001 0.000 0.254 22 T C 1.240 175.949 174.700 0.016 0.000 1.021 22 T CA 1.077 63.156 62.100 -0.037 0.000 0.957 22 T CB 0.218 69.058 68.868 -0.047 0.000 1.047 22 T HN 1.804 nan 8.240 nan 0.000 0.511 23 G N 1.614 110.433 108.800 0.032 0.000 2.198 23 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.257 23 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.257 23 G C -0.001 174.941 174.900 0.069 0.000 1.042 23 G CA 0.161 45.286 45.100 0.042 0.000 0.791 23 G HN 0.668 nan 8.290 nan 0.000 0.502 24 T N 1.586 116.207 114.554 0.111 0.000 2.737 24 T HA 0.520 4.869 4.350 -0.001 0.000 0.296 24 T C 1.043 175.805 174.700 0.103 0.000 0.922 24 T CA 0.609 62.781 62.100 0.119 0.000 1.079 24 T CB 1.030 69.966 68.868 0.113 0.000 0.892 24 T HN 0.873 nan 8.240 nan 0.000 0.514 25 T N 1.292 115.881 114.554 0.058 0.000 2.874 25 T HA 0.368 4.718 4.350 -0.001 0.000 0.281 25 T C 1.456 176.181 174.700 0.042 0.000 0.994 25 T CA -0.894 61.231 62.100 0.042 0.000 1.015 25 T CB 0.978 69.866 68.868 0.034 0.000 1.028 25 T HN 0.454 nan 8.240 nan 0.000 0.523 26 K N 0.398 120.824 120.400 0.043 0.000 2.127 26 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 26 K C 2.491 179.155 176.600 0.107 0.000 1.047 26 K CA 1.531 57.860 56.287 0.069 0.000 0.927 26 K CB -0.447 32.088 32.500 0.059 0.000 0.716 26 K HN 0.588 nan 8.250 nan 0.000 0.450 27 S N 0.789 116.532 115.700 0.071 0.000 2.383 27 S HA -0.123 4.347 4.470 -0.001 0.000 0.227 27 S C 1.243 175.916 174.600 0.122 0.000 1.026 27 S CA 1.165 59.414 58.200 0.081 0.000 0.981 27 S CB -0.113 63.098 63.200 0.018 0.000 0.818 27 S HN 0.242 nan 8.310 nan 0.000 0.472 28 D N 1.415 121.851 120.400 0.060 0.000 2.087 28 D HA -0.105 4.535 4.640 -0.001 0.000 0.192 28 D C 1.891 178.163 176.300 -0.047 0.000 0.993 28 D CA 1.261 55.260 54.000 -0.002 0.000 0.828 28 D CB -0.503 40.235 40.800 -0.104 0.000 0.968 28 D HN 0.407 nan 8.370 nan 0.000 0.448 29 I N 0.438 120.973 120.570 -0.058 0.000 2.151 29 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 29 I C 2.372 178.614 176.117 0.208 0.000 1.080 29 I CA 0.874 62.181 61.300 0.012 0.000 1.339 29 I CB -0.278 37.779 38.000 0.095 0.000 1.039 29 I HN -0.086 nan 8.210 nan 0.000 0.409 30 F N 1.815 121.827 119.950 0.104 0.000 2.069 30 F HA -0.328 4.199 4.527 -0.001 0.000 0.298 30 F C 2.269 178.138 175.800 0.115 0.000 1.113 30 F CA 2.015 60.093 58.000 0.130 0.000 1.214 30 F CB -0.223 38.826 39.000 0.083 0.000 0.978 30 F HN 0.077 nan 8.300 nan 0.000 0.474 31 D N -0.799 119.841 120.400 0.401 0.000 2.117 31 D HA -0.230 4.410 4.640 -0.001 0.000 0.197 31 D C 1.908 178.280 176.300 0.121 0.000 0.987 31 D CA 1.447 55.608 54.000 0.268 0.000 0.829 31 D CB -0.776 40.161 40.800 0.228 0.000 0.961 31 D HN 0.427 nan 8.370 nan 0.000 0.460 32 Y N 0.887 121.161 120.300 -0.042 0.000 2.053 32 Y HA -0.353 4.197 4.550 -0.001 0.000 0.277 32 Y C 2.123 177.916 175.900 -0.179 0.000 1.159 32 Y CA 1.670 59.685 58.100 -0.142 0.000 1.125 32 Y CB -0.924 37.334 38.460 -0.338 0.000 0.969 32 Y HN -0.028 nan 8.280 nan 0.000 0.492 33 Y N 0.027 120.159 120.300 -0.281 0.000 2.256 33 Y HA -0.195 4.355 4.550 -0.001 0.000 0.288 33 Y C 2.712 178.398 175.900 -0.356 0.000 1.155 33 Y CA 1.266 59.130 58.100 -0.392 0.000 1.203 33 Y CB -1.214 37.104 38.460 -0.237 0.000 0.980 33 Y HN 0.299 nan 8.280 nan 0.000 0.530 34 A N -0.219 122.495 122.820 -0.176 0.000 1.933 34 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 34 A C 2.610 180.117 177.584 -0.127 0.000 1.175 34 A CA 1.799 53.747 52.037 -0.148 0.000 0.628 34 A CB -1.375 17.585 19.000 -0.067 0.000 0.814 34 A HN 0.456 nan 8.150 nan 0.000 0.444 35 G N -0.466 108.244 108.800 -0.150 0.000 2.403 35 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.216 35 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.216 35 G C 1.351 176.105 174.900 -0.243 0.000 1.154 35 G CA 1.363 46.375 45.100 -0.147 0.000 0.784 35 G HN 0.892 nan 8.290 nan 0.000 0.538 36 V N -1.283 118.378 119.914 -0.422 0.000 3.623 36 V HA 0.470 4.590 4.120 -0.001 0.000 0.271 36 V C 2.639 178.525 176.094 -0.347 0.000 1.248 36 V CA 0.666 62.679 62.300 -0.478 0.000 1.156 36 V CB -0.450 30.953 31.823 -0.699 0.000 0.870 36 V HN 0.356 nan 8.190 nan 0.000 0.453 37 A N 1.453 124.135 122.820 -0.231 0.000 1.849 37 A HA -0.301 4.019 4.320 -0.001 0.000 0.217 37 A C 2.246 179.735 177.584 -0.158 0.000 1.202 37 A CA 2.369 54.316 52.037 -0.151 0.000 0.629 37 A CB -0.763 18.169 19.000 -0.113 0.000 0.834 37 A HN 0.628 nan 8.150 nan 0.000 0.447 38 E N -0.319 119.790 120.200 -0.152 0.000 2.097 38 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 38 E C 1.906 178.404 176.600 -0.170 0.000 1.000 38 E CA 2.267 58.586 56.400 -0.135 0.000 0.804 38 E CB -0.277 29.360 29.700 -0.105 0.000 0.740 38 E HN 0.577 nan 8.360 nan 0.000 0.454 39 V N -1.113 118.651 119.914 -0.249 0.000 2.591 39 V HA -0.115 4.005 4.120 -0.001 0.000 0.249 39 V C 2.286 178.228 176.094 -0.255 0.000 1.053 39 V CA 1.786 63.911 62.300 -0.291 0.000 1.068 39 V CB -0.451 31.097 31.823 -0.459 0.000 0.689 39 V HN 0.339 nan 8.190 nan 0.000 0.462 40 M N -0.266 119.164 119.600 -0.284 0.000 2.236 40 M HA 0.084 4.564 4.480 -0.001 0.000 0.266 40 M C 2.062 178.369 176.300 0.012 0.000 1.070 40 M CA 1.620 56.931 55.300 0.018 0.000 1.137 40 M CB -0.155 32.464 32.600 0.032 0.000 1.378 40 M HN 0.333 nan 8.290 nan 0.000 0.426 41 L N 0.094 121.267 121.223 -0.083 0.000 2.079 41 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 41 L C 2.488 179.282 176.870 -0.127 0.000 1.081 41 L CA 1.362 56.157 54.840 -0.075 0.000 0.752 41 L CB -1.211 40.806 42.059 -0.071 0.000 0.896 41 L HN 0.546 nan 8.230 nan 0.000 0.433 42 G N -1.610 107.028 108.800 -0.271 0.000 2.470 42 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.220 42 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.220 42 G C 1.220 175.907 174.900 -0.356 0.000 1.121 42 G CA 0.322 45.214 45.100 -0.347 0.000 0.766 42 G HN 0.454 nan 8.290 nan 0.000 0.553 43 H N -0.291 118.764 119.070 -0.025 0.000 2.553 43 H HA 0.177 4.733 4.556 -0.001 0.000 0.265 43 H C 2.142 177.439 175.328 -0.052 0.000 0.964 43 H CA 0.809 56.821 56.048 -0.060 0.000 1.156 43 H CB 0.367 30.074 29.762 -0.092 0.000 1.411 43 H HN 0.654 nan 8.280 nan 0.000 0.558 44 I N -2.860 117.732 120.570 0.037 0.000 4.403 44 I HA 0.476 4.646 4.170 -0.001 0.000 0.331 44 I C 0.881 177.004 176.117 0.011 0.000 1.327 44 I CA -0.518 60.795 61.300 0.021 0.000 1.175 44 I CB 0.342 38.368 38.000 0.042 0.000 1.165 44 I HN -0.144 nan 8.210 nan 0.000 0.413 45 A N 1.886 124.707 122.820 0.001 0.000 2.531 45 A HA 0.407 4.727 4.320 -0.001 0.000 0.236 45 A C 1.617 179.225 177.584 0.041 0.000 1.062 45 A CA 0.859 52.906 52.037 0.018 0.000 0.760 45 A CB -0.659 18.339 19.000 -0.004 0.000 0.995 45 A HN 1.226 nan 8.150 nan 0.000 0.501 46 G N 1.525 110.378 108.800 0.087 0.000 2.175 46 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.265 46 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.265 46 G C 0.356 175.363 174.900 0.180 0.000 0.979 46 G CA 1.007 46.204 45.100 0.161 0.000 0.663 46 G HN 0.976 nan 8.290 nan 0.000 0.533 47 R N 0.601 121.136 120.500 0.060 0.000 2.589 47 R HA 0.499 4.838 4.340 -0.001 0.000 0.293 47 R C -2.603 173.663 176.300 -0.056 0.000 0.963 47 R CA -2.090 53.927 56.100 -0.140 0.000 0.905 47 R CB 1.922 32.093 30.300 -0.214 0.000 1.144 47 R HN 0.036 nan 8.270 nan 0.000 0.459 48 P HA 0.056 nan 4.420 nan 0.000 0.275 48 P C -0.920 176.350 177.300 -0.050 0.000 1.276 48 P CA -0.121 62.912 63.100 -0.111 0.000 0.782 48 P CB 0.897 32.169 31.700 -0.714 0.000 0.851 49 A N 4.214 127.139 122.820 0.175 0.000 2.410 49 A HA 0.335 4.654 4.320 -0.001 0.000 0.292 49 A C 0.537 178.314 177.584 0.321 0.000 1.232 49 A CA 0.078 52.237 52.037 0.202 0.000 0.893 49 A CB -0.515 18.603 19.000 0.197 0.000 1.131 49 A HN 0.440 nan 8.150 nan 0.000 0.530 50 T N 3.416 118.150 114.554 0.300 0.000 2.817 50 T HA 0.473 4.822 4.350 -0.001 0.000 0.293 50 T C 0.171 175.045 174.700 0.290 0.000 0.964 50 T CA -0.054 62.247 62.100 0.335 0.000 1.085 50 T CB 0.530 69.601 68.868 0.338 0.000 0.921 50 T HN 0.641 nan 8.240 nan 0.000 0.502 51 R N 1.946 122.564 120.500 0.196 0.000 2.589 51 R HA 0.534 4.874 4.340 -0.001 0.000 0.293 51 R C -0.311 175.929 176.300 -0.100 0.000 0.963 51 R CA -0.711 55.428 56.100 0.065 0.000 0.905 51 R CB 1.209 31.480 30.300 -0.048 0.000 1.144 51 R HN 0.431 nan 8.270 nan 0.000 0.459 52 K N 2.408 122.688 120.400 -0.201 0.000 2.394 52 K HA 0.409 4.729 4.320 -0.001 0.000 0.260 52 K C -0.748 175.499 176.600 -0.588 0.000 0.967 52 K CA -0.553 55.334 56.287 -0.667 0.000 0.855 52 K CB 0.891 32.853 32.500 -0.897 0.000 1.101 52 K HN 0.448 nan 8.250 nan 0.000 0.433 53 R N 3.048 122.940 120.500 -1.014 0.000 2.589 53 R HA 0.346 4.686 4.340 -0.001 0.000 0.293 53 R C -0.815 174.999 176.300 -0.810 0.000 0.963 53 R CA -0.612 55.000 56.100 -0.813 0.000 0.905 53 R CB 1.394 31.053 30.300 -1.069 0.000 1.144 53 R HN 0.585 nan 8.270 nan 0.000 0.459 54 W N 4.083 125.179 121.300 -0.339 0.000 1.890 54 W HA 0.239 4.899 4.660 -0.001 0.000 0.293 54 W C -2.135 174.295 176.519 -0.149 0.000 0.895 54 W CA -1.782 55.431 57.345 -0.220 0.000 1.968 54 W CB 1.530 30.849 29.460 -0.234 0.000 2.198 54 W HN 0.467 nan 8.180 nan 0.000 0.401 55 P HA -0.076 nan 4.420 nan 0.000 0.234 55 P C 0.552 177.884 177.300 0.053 0.000 1.167 55 P CA 1.385 64.518 63.100 0.056 0.000 0.763 55 P CB 0.381 32.137 31.700 0.093 0.000 0.835 56 N N -0.335 118.406 118.700 0.068 0.000 2.451 56 N HA 0.276 5.016 4.740 -0.001 0.000 0.271 56 N C 0.488 176.020 175.510 0.036 0.000 1.410 56 N CA 0.488 53.565 53.050 0.045 0.000 0.884 56 N CB 1.148 39.662 38.487 0.045 0.000 1.332 56 N HN 0.080 nan 8.380 nan 0.000 0.498 57 G N 0.079 108.887 108.800 0.014 0.000 2.795 57 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.664 57 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.664 57 G C 0.805 175.675 174.900 -0.051 0.000 1.381 57 G CA -0.291 44.754 45.100 -0.091 0.000 0.853 57 G HN 0.242 nan 8.290 nan 0.000 0.545 58 V N -3.038 116.700 119.914 -0.292 0.000 3.141 58 V HA 0.131 4.251 4.120 -0.001 0.000 0.265 58 V C 1.750 177.833 176.094 -0.019 0.000 1.126 58 V CA 2.447 64.540 62.300 -0.344 0.000 1.141 58 V CB -0.139 31.356 31.823 -0.548 0.000 0.743 58 V HN 0.573 nan 8.190 nan 0.000 0.492 59 D N -0.756 119.647 120.400 0.005 0.000 2.305 59 D HA 0.084 4.724 4.640 -0.001 0.000 0.206 59 D C 1.149 177.494 176.300 0.076 0.000 0.974 59 D CA 0.596 54.620 54.000 0.039 0.000 0.871 59 D CB 0.063 40.869 40.800 0.009 0.000 0.947 59 D HN 0.442 nan 8.370 nan 0.000 0.516 60 Q N 0.769 120.628 119.800 0.098 0.000 2.260 60 Q HA 0.375 4.714 4.340 -0.001 0.000 0.238 60 Q C -2.167 173.901 176.000 0.114 0.000 0.948 60 Q CA -2.078 53.779 55.803 0.089 0.000 0.895 60 Q CB 0.051 28.829 28.738 0.067 0.000 1.218 60 Q HN 0.022 nan 8.270 nan 0.000 0.470 61 P HA 0.174 nan 4.420 nan 0.000 0.270 61 P C -1.216 176.015 177.300 -0.115 0.000 1.223 61 P CA 0.009 63.112 63.100 0.005 0.000 0.785 61 P CB 0.579 32.284 31.700 0.008 0.000 0.923 62 A N 1.602 124.238 122.820 -0.307 0.000 2.346 62 A HA 0.895 5.215 4.320 -0.001 0.000 0.313 62 A C -1.093 176.281 177.584 -0.350 0.000 1.140 62 A CA -0.479 51.125 52.037 -0.722 0.000 0.826 62 A CB 0.768 18.700 19.000 -1.780 0.000 1.332 62 A HN 0.530 nan 8.150 nan 0.000 0.457 63 F N -2.239 117.376 119.950 -0.558 0.000 2.591 63 F HA 0.766 5.293 4.527 -0.000 0.000 0.309 63 F C -1.347 174.229 175.800 -0.373 0.000 1.098 63 F CA -1.483 56.319 58.000 -0.330 0.000 0.937 63 F CB 0.731 39.616 39.000 -0.191 0.000 1.250 63 F HN 0.368 nan 8.300 nan 0.000 0.447 64 F N 1.706 121.596 119.950 -0.100 0.000 2.429 64 F HA 0.389 4.915 4.527 -0.001 0.000 0.348 64 F C 0.369 176.204 175.800 0.059 0.000 1.109 64 F CA 0.149 58.085 58.000 -0.107 0.000 1.232 64 F CB 1.068 40.009 39.000 -0.099 0.000 1.157 64 F HN 0.675 nan 8.300 nan 0.000 0.564 65 E N 3.513 123.834 120.200 0.202 0.000 2.265 65 E HA 0.251 4.601 4.350 -0.001 0.000 0.262 65 E C -0.440 176.241 176.600 0.135 0.000 0.889 65 E CA -0.436 56.082 56.400 0.195 0.000 0.789 65 E CB 1.183 31.026 29.700 0.238 0.000 1.221 65 E HN 0.653 nan 8.360 nan 0.000 0.414 66 K N 2.220 122.645 120.400 0.042 0.000 2.216 66 K HA 0.040 4.360 4.320 -0.001 0.000 0.207 66 K C 0.510 176.909 176.600 -0.334 0.000 1.041 66 K CA -0.061 56.148 56.287 -0.130 0.000 0.966 66 K CB 0.102 32.469 32.500 -0.221 0.000 0.955 66 K HN 0.361 nan 8.250 nan 0.000 0.468 67 Q N 2.020 121.669 119.800 -0.252 0.000 2.333 67 Q HA -0.024 4.316 4.340 -0.001 0.000 0.299 67 Q C -0.880 175.086 176.000 -0.056 0.000 1.067 67 Q CA 0.142 55.836 55.803 -0.180 0.000 0.943 67 Q CB 0.437 29.123 28.738 -0.087 0.000 1.233 67 Q HN 0.075 nan 8.270 nan 0.000 0.401 68 L N 4.107 125.307 121.223 -0.038 0.000 2.281 68 L HA 0.538 4.877 4.340 -0.001 0.000 0.285 68 L C -0.558 176.319 176.870 0.012 0.000 1.074 68 L CA 0.231 55.083 54.840 0.021 0.000 0.817 68 L CB 0.314 42.356 42.059 -0.028 0.000 1.168 68 L HN 0.776 nan 8.230 nan 0.000 0.434 69 A N 4.442 127.298 122.820 0.061 0.000 2.483 69 A HA 0.170 4.489 4.320 -0.001 0.000 0.238 69 A C 1.161 178.745 177.584 0.000 0.000 1.070 69 A CA -0.363 51.697 52.037 0.039 0.000 0.770 69 A CB 0.119 19.165 19.000 0.077 0.000 1.008 69 A HN 0.833 nan 8.150 nan 0.000 0.497 70 L N 2.259 123.476 121.223 -0.010 0.000 2.187 70 L HA -0.149 4.190 4.340 -0.001 0.000 0.213 70 L C 2.715 179.570 176.870 -0.025 0.000 1.100 70 L CA 2.691 57.516 54.840 -0.025 0.000 0.765 70 L CB -1.220 40.828 42.059 -0.019 0.000 0.904 70 L HN 0.934 nan 8.230 nan 0.000 0.437 71 S N -1.810 113.891 115.700 0.001 0.000 2.603 71 S HA 0.271 4.741 4.470 -0.001 0.000 0.220 71 S C 0.982 175.591 174.600 0.014 0.000 0.967 71 S CA 0.049 58.258 58.200 0.014 0.000 0.920 71 S CB -0.258 62.965 63.200 0.038 0.000 0.773 71 S HN 0.262 nan 8.310 nan 0.000 0.529 72 A N 3.113 125.918 122.820 -0.025 0.000 2.316 72 A HA 0.640 4.959 4.320 -0.001 0.000 0.284 72 A C -2.297 175.081 177.584 -0.343 0.000 1.115 72 A CA -1.936 50.030 52.037 -0.117 0.000 0.812 72 A CB -0.103 18.811 19.000 -0.143 0.000 1.064 72 A HN 0.364 nan 8.150 nan 0.000 0.489 73 P HA 0.097 nan 4.420 nan 0.000 0.264 73 P C -2.089 174.736 177.300 -0.792 0.000 1.193 73 P CA -0.924 61.756 63.100 -0.701 0.000 0.763 73 P CB 0.340 31.369 31.700 -1.118 0.000 0.810 74 P HA -0.132 nan 4.420 nan 0.000 0.221 74 P C 1.314 178.499 177.300 -0.191 0.000 1.145 74 P CA 1.481 64.442 63.100 -0.231 0.000 0.795 74 P CB -0.361 31.298 31.700 -0.068 0.000 0.775 75 W N -0.768 120.459 121.300 -0.122 0.000 3.047 75 W HA 0.218 4.878 4.660 -0.001 0.000 0.250 75 W C 0.280 176.715 176.519 -0.139 0.000 1.314 75 W CA -0.613 56.667 57.345 -0.108 0.000 1.540 75 W CB -1.220 28.191 29.460 -0.083 0.000 1.127 75 W HN -0.209 nan 8.180 nan 0.000 0.679 76 L N 2.785 123.688 121.223 -0.533 0.000 2.456 76 L HA 0.036 4.376 4.340 -0.001 0.000 0.272 76 L C 1.015 177.773 176.870 -0.186 0.000 1.189 76 L CA 0.276 54.852 54.840 -0.439 0.000 0.846 76 L CB 0.651 42.223 42.059 -0.812 0.000 1.111 76 L HN -0.212 nan 8.230 nan 0.000 0.475 77 S N 2.960 118.608 115.700 -0.087 0.000 2.603 77 S HA 0.579 5.049 4.470 -0.001 0.000 0.268 77 S C -0.391 174.156 174.600 -0.088 0.000 1.317 77 S CA -0.657 57.508 58.200 -0.058 0.000 1.012 77 S CB 0.970 64.167 63.200 -0.006 0.000 0.926 77 S HN 0.612 nan 8.310 nan 0.000 0.539 78 R N -0.359 120.081 120.500 -0.099 0.000 2.561 78 R HA 0.760 5.100 4.340 -0.001 0.000 0.266 78 R C -1.544 174.632 176.300 -0.206 0.000 1.091 78 R CA -0.986 55.049 56.100 -0.109 0.000 0.927 78 R CB 1.063 31.303 30.300 -0.099 0.000 1.240 78 R HN 0.611 nan 8.270 nan 0.000 0.449 79 A N 1.395 124.019 122.820 -0.326 0.000 2.527 79 A HA 0.827 5.146 4.320 -0.001 0.000 0.293 79 A C -0.918 176.541 177.584 -0.209 0.000 1.117 79 A CA -0.811 50.898 52.037 -0.546 0.000 0.723 79 A CB 2.290 20.374 19.000 -1.526 0.000 1.313 79 A HN 0.659 nan 8.150 nan 0.000 0.411 80 T N 0.571 115.083 114.554 -0.070 0.000 2.855 80 T HA 0.597 4.946 4.350 -0.001 0.000 0.281 80 T C -0.705 174.192 174.700 0.329 0.000 1.007 80 T CA -0.405 61.793 62.100 0.163 0.000 1.009 80 T CB 1.393 70.311 68.868 0.084 0.000 0.983 80 T HN 0.579 nan 8.240 nan 0.000 0.455 81 V N 1.961 122.134 119.914 0.431 0.000 2.495 81 V HA 0.731 4.851 4.120 -0.001 0.000 0.298 81 V C 0.143 176.430 176.094 0.321 0.000 1.031 81 V CA -1.117 61.434 62.300 0.417 0.000 0.871 81 V CB 1.501 33.650 31.823 0.544 0.000 0.988 81 V HN 1.121 nan 8.190 nan 0.000 0.432 82 A N 4.207 127.138 122.820 0.184 0.000 2.301 82 A HA 0.805 5.124 4.320 -0.001 0.000 0.298 82 A C -0.397 177.251 177.584 0.106 0.000 1.185 82 A CA -0.197 51.880 52.037 0.066 0.000 0.830 82 A CB 0.038 19.046 19.000 0.015 0.000 1.112 82 A HN 1.282 nan 8.150 nan 0.000 0.508 83 H N -0.471 118.640 119.070 0.067 0.000 2.961 83 H HA 0.687 5.243 4.556 -0.001 0.000 0.371 83 H C 0.689 176.040 175.328 0.039 0.000 1.190 83 H CA -0.852 55.231 56.048 0.058 0.000 1.138 83 H CB 0.708 30.522 29.762 0.086 0.000 1.816 83 H HN 0.715 nan 8.280 nan 0.000 0.551 84 R N 0.822 121.394 120.500 0.120 0.000 2.684 84 R HA -0.260 4.080 4.340 -0.001 0.000 0.368 84 R C -0.235 176.059 176.300 -0.010 0.000 0.875 84 R CA 2.194 58.332 56.100 0.063 0.000 0.352 84 R CB -1.655 28.708 30.300 0.106 0.000 0.611 84 R HN 0.604 nan 8.270 nan 0.000 0.245 85 S N 0.312 116.015 115.700 0.005 0.000 2.451 85 S HA 0.588 5.057 4.470 -0.001 0.000 0.301 85 S C 0.034 174.552 174.600 -0.137 0.000 1.116 85 S CA -0.175 57.996 58.200 -0.048 0.000 1.093 85 S CB 1.859 65.059 63.200 -0.001 0.000 1.017 85 S HN 0.869 nan 8.310 nan 0.000 0.482 86 G N 1.503 110.172 108.800 -0.217 0.000 2.707 86 G HA2 0.022 3.982 3.960 -0.001 0.000 0.686 86 G HA3 0.022 3.982 3.960 -0.001 0.000 0.686 86 G C -0.595 173.955 174.900 -0.582 0.000 1.315 86 G CA -0.517 44.420 45.100 -0.272 0.000 0.832 86 G HN 0.814 nan 8.290 nan 0.000 0.573 87 T N 0.066 114.486 114.554 -0.223 0.000 2.893 87 T HA 0.784 5.133 4.350 -0.001 0.000 0.293 87 T C -0.357 174.436 174.700 0.155 0.000 1.027 87 T CA 0.361 62.417 62.100 -0.074 0.000 0.988 87 T CB 1.597 70.444 68.868 -0.034 0.000 1.043 87 T HN 1.084 nan 8.240 nan 0.000 0.461 88 T N 3.261 117.978 114.554 0.271 0.000 2.840 88 T HA 0.422 4.771 4.350 -0.001 0.000 0.287 88 T C -0.424 174.366 174.700 0.150 0.000 0.991 88 T CA -0.523 61.672 62.100 0.158 0.000 0.964 88 T CB 1.368 70.275 68.868 0.065 0.000 0.954 88 T HN 0.543 nan 8.240 nan 0.000 0.438 89 T N 4.001 118.581 114.554 0.044 0.000 2.728 89 T HA 0.393 4.742 4.350 -0.001 0.000 0.296 89 T C -0.522 174.197 174.700 0.030 0.000 0.940 89 T CA -0.160 61.982 62.100 0.070 0.000 1.013 89 T CB -0.084 68.793 68.868 0.016 0.000 0.912 89 T HN 0.376 nan 8.240 nan 0.000 0.484 90 Y N 4.437 124.795 120.300 0.096 0.000 2.403 90 Y HA 0.406 4.955 4.550 -0.001 0.000 0.323 90 Y C -1.820 174.111 175.900 0.052 0.000 1.226 90 Y CA -2.564 55.607 58.100 0.119 0.000 1.235 90 Y CB 1.174 39.767 38.460 0.220 0.000 1.248 90 Y HN 0.421 nan 8.280 nan 0.000 0.489 91 P HA 0.286 nan 4.420 nan 0.000 0.282 91 P C -0.939 176.453 177.300 0.152 0.000 1.249 91 P CA -0.092 63.066 63.100 0.097 0.000 0.806 91 P CB 1.364 33.108 31.700 0.074 0.000 0.984 92 I N 3.250 123.866 120.570 0.076 0.000 2.354 92 I HA 0.262 4.432 4.170 -0.001 0.000 0.286 92 I C 0.323 176.487 176.117 0.079 0.000 1.007 92 I CA -0.846 60.516 61.300 0.103 0.000 1.167 92 I CB 1.065 39.125 38.000 0.100 0.000 1.320 92 I HN 0.067 nan 8.210 nan 0.000 0.458 93 I N 6.281 126.911 120.570 0.099 0.000 2.379 93 I HA 0.145 4.314 4.170 -0.001 0.000 0.290 93 I C 0.121 176.281 176.117 0.072 0.000 1.063 93 I CA 0.072 61.432 61.300 0.100 0.000 1.351 93 I CB 0.423 38.486 38.000 0.106 0.000 1.410 93 I HN 0.688 nan 8.210 nan 0.000 0.505 94 D N 2.163 122.606 120.400 0.072 0.000 2.615 94 D HA 0.103 4.743 4.640 -0.001 0.000 0.274 94 D C -0.011 176.306 176.300 0.029 0.000 1.512 94 D CA -0.322 53.703 54.000 0.042 0.000 0.803 94 D CB 0.241 41.066 40.800 0.043 0.000 1.182 94 D HN 0.385 nan 8.370 nan 0.000 0.473 95 S N -1.502 114.224 115.700 0.042 0.000 2.579 95 S HA 0.682 5.152 4.470 -0.001 0.000 0.272 95 S C 1.052 175.658 174.600 0.010 0.000 1.141 95 S CA -0.488 57.720 58.200 0.013 0.000 0.843 95 S CB 1.532 64.736 63.200 0.007 0.000 1.122 95 S HN 0.151 nan 8.310 nan 0.000 0.468 96 A N 1.456 124.261 122.820 -0.026 0.000 1.978 96 A HA -0.008 4.311 4.320 -0.001 0.000 0.220 96 A C 2.016 179.584 177.584 -0.027 0.000 1.170 96 A CA 2.416 54.427 52.037 -0.042 0.000 0.636 96 A CB -1.816 17.148 19.000 -0.059 0.000 0.810 96 A HN 1.095 nan 8.150 nan 0.000 0.448 97 T N -0.887 113.659 114.554 -0.012 0.000 2.821 97 T HA 0.001 4.351 4.350 -0.001 0.000 0.267 97 T C 1.976 176.833 174.700 0.261 0.000 1.046 97 T CA 1.152 63.266 62.100 0.022 0.000 1.139 97 T CB -0.835 67.898 68.868 -0.224 0.000 0.871 97 T HN 0.508 nan 8.240 nan 0.000 0.454 98 G N 1.591 110.570 108.800 0.297 0.000 2.440 98 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.218 98 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.218 98 G C 1.484 176.543 174.900 0.265 0.000 1.154 98 G CA 0.542 45.867 45.100 0.375 0.000 0.767 98 G HN 0.462 nan 8.290 nan 0.000 0.552 99 L N 0.405 121.678 121.223 0.083 0.000 2.109 99 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 99 L C 3.414 180.204 176.870 -0.134 0.000 1.086 99 L CA 0.755 55.545 54.840 -0.083 0.000 0.760 99 L CB -0.351 41.637 42.059 -0.118 0.000 0.910 99 L HN 0.319 nan 8.230 nan 0.000 0.437 100 A N -0.187 122.576 122.820 -0.094 0.000 1.873 100 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 100 A C 1.971 179.620 177.584 0.108 0.000 1.193 100 A CA 2.003 53.929 52.037 -0.186 0.000 0.629 100 A CB -1.239 17.748 19.000 -0.022 0.000 0.826 100 A HN 0.631 nan 8.150 nan 0.000 0.447 101 W N 0.931 122.292 121.300 0.101 0.000 2.317 101 W HA -0.248 4.411 4.660 -0.001 0.000 0.318 101 W C 1.749 178.279 176.519 0.017 0.000 1.227 101 W CA 2.075 59.487 57.345 0.113 0.000 1.269 101 W CB -0.356 29.175 29.460 0.118 0.000 1.155 101 W HN 0.284 nan 8.180 nan 0.000 0.484 102 I N 1.048 121.537 120.570 -0.134 0.000 2.236 102 I HA -0.337 3.833 4.170 -0.001 0.000 0.249 102 I C 2.443 178.353 176.117 -0.344 0.000 1.102 102 I CA 1.956 63.017 61.300 -0.399 0.000 1.365 102 I CB -2.123 35.665 38.000 -0.353 0.000 1.051 102 I HN 0.198 nan 8.210 nan 0.000 0.420 103 A N 0.007 122.704 122.820 -0.205 0.000 1.854 103 A HA -0.230 4.090 4.320 -0.001 0.000 0.214 103 A C 2.246 179.851 177.584 0.035 0.000 1.192 103 A CA 1.520 53.549 52.037 -0.012 0.000 0.611 103 A CB -0.674 18.382 19.000 0.094 0.000 0.832 103 A HN 0.397 nan 8.150 nan 0.000 0.442 104 Q N -0.020 119.826 119.800 0.077 0.000 2.152 104 Q HA -0.202 4.138 4.340 -0.001 0.000 0.206 104 Q C 1.865 177.828 176.000 -0.062 0.000 0.985 104 Q CA 2.025 57.875 55.803 0.078 0.000 0.863 104 Q CB -0.466 28.362 28.738 0.151 0.000 0.904 104 Q HN 0.637 nan 8.270 nan 0.000 0.422 105 Q N -0.758 118.893 119.800 -0.248 0.000 2.515 105 Q HA 0.108 4.448 4.340 -0.001 0.000 0.212 105 Q C 0.490 176.373 176.000 -0.194 0.000 0.970 105 Q CA 0.781 56.384 55.803 -0.334 0.000 0.941 105 Q CB -0.075 28.218 28.738 -0.742 0.000 0.998 105 Q HN 0.543 nan 8.270 nan 0.000 0.518 106 A N 0.032 122.788 122.820 -0.107 0.000 2.826 106 A HA -0.253 4.066 4.320 -0.001 0.000 0.274 106 A C 0.823 178.371 177.584 -0.061 0.000 1.443 106 A CA 0.874 52.885 52.037 -0.044 0.000 0.833 106 A CB -1.895 17.094 19.000 -0.017 0.000 1.023 106 A HN 0.395 nan 8.150 nan 0.000 0.600 107 A N -0.030 122.708 122.820 -0.137 0.000 3.063 107 A HA 0.566 4.885 4.320 -0.001 0.000 0.263 107 A C 1.396 178.988 177.584 0.012 0.000 1.736 107 A CA 0.312 52.268 52.037 -0.134 0.000 1.408 107 A CB -0.701 18.143 19.000 -0.261 0.000 1.108 107 A HN 0.925 nan 8.150 nan 0.000 0.621 108 L N -0.238 121.072 121.223 0.146 0.000 2.010 108 L HA -0.227 4.113 4.340 -0.001 0.000 0.219 108 L C 1.073 178.091 176.870 0.247 0.000 1.077 108 L CA 1.417 56.386 54.840 0.215 0.000 0.773 108 L CB -0.439 41.679 42.059 0.098 0.000 0.892 108 L HN 0.582 nan 8.230 nan 0.000 0.436 109 E N -0.397 119.952 120.200 0.250 0.000 2.216 109 E HA 0.425 4.774 4.350 -0.001 0.000 0.279 109 E C -1.003 175.677 176.600 0.132 0.000 0.997 109 E CA -0.465 56.053 56.400 0.195 0.000 0.817 109 E CB 2.436 32.324 29.700 0.313 0.000 1.096 109 E HN -0.115 nan 8.360 nan 0.000 0.393 110 V N 3.963 123.905 119.914 0.047 0.000 2.487 110 V HA 0.246 4.366 4.120 -0.001 0.000 0.298 110 V C -0.481 175.590 176.094 -0.038 0.000 1.028 110 V CA -0.755 61.584 62.300 0.065 0.000 0.860 110 V CB 1.358 33.205 31.823 0.041 0.000 0.991 110 V HN 0.655 nan 8.190 nan 0.000 0.427 111 H N 3.262 122.411 119.070 0.131 0.000 2.495 111 H HA 0.729 5.284 4.556 -0.001 0.000 0.348 111 H C -0.697 174.665 175.328 0.056 0.000 1.113 111 H CA -0.497 55.628 56.048 0.128 0.000 1.195 111 H CB 2.520 32.401 29.762 0.198 0.000 1.521 111 H HN 0.576 nan 8.280 nan 0.000 0.509 112 V N 0.658 120.627 119.914 0.092 0.000 3.001 112 V HA 0.572 4.691 4.120 -0.001 0.000 0.314 112 V C -2.703 173.303 176.094 -0.146 0.000 1.099 112 V CA -2.449 59.811 62.300 -0.067 0.000 0.989 112 V CB 2.470 34.239 31.823 -0.091 0.000 1.040 112 V HN 0.532 nan 8.190 nan 0.000 0.434 113 P HA 0.357 nan 4.420 nan 0.000 0.297 113 P C -0.507 176.582 177.300 -0.352 0.000 1.307 113 P CA -0.172 62.679 63.100 -0.414 0.000 0.773 113 P CB 0.964 32.166 31.700 -0.829 0.000 1.265 114 Q N -1.101 118.576 119.800 -0.205 0.000 2.320 114 Q HA 0.116 4.456 4.340 -0.001 0.000 0.201 114 Q C 0.203 176.211 176.000 0.014 0.000 0.910 114 Q CA 0.532 56.307 55.803 -0.047 0.000 0.946 114 Q CB -0.225 28.535 28.738 0.037 0.000 1.062 114 Q HN 0.622 nan 8.270 nan 0.000 0.503 115 W N -0.119 121.131 121.300 -0.083 0.000 2.736 115 W HA 0.687 5.346 4.660 -0.001 0.000 0.355 115 W C -0.519 175.901 176.519 -0.166 0.000 1.102 115 W CA -0.988 56.290 57.345 -0.113 0.000 1.164 115 W CB 0.782 30.157 29.460 -0.141 0.000 1.422 115 W HN -0.296 nan 8.180 nan 0.000 0.572 116 R N 0.495 121.152 120.500 0.262 0.000 2.832 116 R HA 0.515 4.854 4.340 -0.001 0.000 0.271 116 R C -0.879 175.579 176.300 0.264 0.000 0.996 116 R CA -1.063 55.120 56.100 0.139 0.000 0.977 116 R CB 1.997 32.365 30.300 0.115 0.000 1.168 116 R HN 0.274 nan 8.270 nan 0.000 0.482 117 F N 0.867 121.013 119.950 0.326 0.000 2.450 117 F HA 0.203 4.729 4.527 -0.001 0.000 0.339 117 F C 0.779 176.662 175.800 0.138 0.000 1.146 117 F CA -0.183 57.966 58.000 0.248 0.000 1.267 117 F CB 0.803 39.920 39.000 0.195 0.000 1.178 117 F HN 0.135 nan 8.300 nan 0.000 0.585 118 V N -0.317 119.773 119.914 0.294 0.000 2.789 118 V HA 0.870 4.990 4.120 -0.001 0.000 0.311 118 V C -0.354 175.818 176.094 0.131 0.000 1.073 118 V CA -1.576 60.825 62.300 0.170 0.000 0.921 118 V CB 1.011 32.898 31.823 0.107 0.000 1.009 118 V HN 1.012 nan 8.190 nan 0.000 0.426 119 A N 2.107 124.983 122.820 0.093 0.000 2.520 119 A HA 0.425 4.745 4.320 -0.001 0.000 0.245 119 A C 0.343 177.957 177.584 0.050 0.000 1.072 119 A CA 0.150 52.224 52.037 0.062 0.000 0.761 119 A CB -0.092 18.936 19.000 0.047 0.000 1.004 119 A HN 1.055 nan 8.150 nan 0.000 0.499 120 E N 3.766 123.990 120.200 0.040 0.000 2.292 120 E HA 0.204 4.553 4.350 -0.001 0.000 0.265 120 E C -1.521 175.093 176.600 0.023 0.000 1.093 120 E CA -1.863 54.555 56.400 0.030 0.000 0.922 120 E CB 0.460 30.175 29.700 0.025 0.000 1.001 120 E HN 0.394 nan 8.360 nan 0.000 0.444 121 P HA -0.255 nan 4.420 nan 0.000 0.222 121 P C 0.870 178.178 177.300 0.014 0.000 1.157 121 P CA 2.135 65.246 63.100 0.018 0.000 0.905 121 P CB 0.268 31.977 31.700 0.015 0.000 0.792 122 G N -1.902 106.905 108.800 0.012 0.000 2.556 122 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.209 122 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.209 122 G C 1.576 176.481 174.900 0.009 0.000 1.159 122 G CA 0.831 45.937 45.100 0.010 0.000 0.828 122 G HN 0.426 nan 8.290 nan 0.000 0.553 123 S N -0.941 114.765 115.700 0.010 0.000 2.404 123 S HA 0.418 4.887 4.470 -0.001 0.000 0.223 123 S C 1.866 176.471 174.600 0.008 0.000 1.040 123 S CA 1.354 59.558 58.200 0.008 0.000 0.957 123 S CB 0.212 63.416 63.200 0.007 0.000 0.826 123 S HN 1.419 nan 8.310 nan 0.000 0.491 124 G N 1.430 110.237 108.800 0.012 0.000 3.031 124 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.198 124 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.198 124 G C -0.205 174.702 174.900 0.012 0.000 1.242 124 G CA -0.056 45.051 45.100 0.012 0.000 0.878 124 G HN 0.722 nan 8.290 nan 0.000 0.493 125 E N 2.055 122.258 120.200 0.005 0.000 2.369 125 E HA 0.640 4.990 4.350 -0.001 0.000 0.255 125 E C 0.219 176.825 176.600 0.010 0.000 1.172 125 E CA -0.576 55.821 56.400 -0.005 0.000 0.932 125 E CB 0.451 30.140 29.700 -0.018 0.000 1.040 125 E HN 0.592 nan 8.360 nan 0.000 0.454 126 L N 1.626 122.842 121.223 -0.011 0.000 2.282 126 L HA 0.456 4.796 4.340 -0.001 0.000 0.288 126 L C -0.269 176.677 176.870 0.125 0.000 1.033 126 L CA -1.001 53.868 54.840 0.047 0.000 0.807 126 L CB 0.656 42.702 42.059 -0.021 0.000 1.209 126 L HN 0.346 nan 8.230 nan 0.000 0.423 127 N N 2.557 121.383 118.700 0.210 0.000 2.404 127 N HA 0.490 5.230 4.740 -0.001 0.000 0.297 127 N C -2.645 173.045 175.510 0.300 0.000 1.163 127 N CA -2.067 51.126 53.050 0.238 0.000 0.864 127 N CB 0.981 39.519 38.487 0.085 0.000 1.247 127 N HN 0.226 nan 8.380 nan 0.000 0.510 128 P HA 0.076 nan 4.420 nan 0.000 0.262 128 P C 0.157 177.247 177.300 -0.350 0.000 1.182 128 P CA 0.230 63.003 63.100 -0.545 0.000 0.761 128 P CB 0.286 31.305 31.700 -1.135 0.000 0.795 129 G N 4.071 112.750 108.800 -0.202 0.000 2.671 129 G HA2 0.582 4.541 3.960 -0.001 0.000 0.275 129 G HA3 0.582 4.541 3.960 -0.001 0.000 0.275 129 G C -2.586 172.248 174.900 -0.109 0.000 1.368 129 G CA -1.433 43.620 45.100 -0.079 0.000 1.044 129 G HN 0.306 nan 8.290 nan 0.000 0.543 130 P HA 0.354 nan 4.420 nan 0.000 0.274 130 P C -0.310 177.050 177.300 0.100 0.000 1.246 130 P CA -0.078 63.024 63.100 0.003 0.000 0.795 130 P CB 0.831 32.541 31.700 0.017 0.000 1.006 131 A N 1.068 123.956 122.820 0.113 0.000 2.440 131 A HA 0.296 4.616 4.320 -0.001 0.000 0.251 131 A C 1.454 179.106 177.584 0.113 0.000 1.089 131 A CA 0.356 52.489 52.037 0.159 0.000 0.779 131 A CB -0.544 18.536 19.000 0.133 0.000 1.022 131 A HN 0.669 nan 8.150 nan 0.000 0.492 132 T N -0.517 114.105 114.554 0.113 0.000 3.057 132 T HA 0.234 4.584 4.350 -0.001 0.000 0.254 132 T C 0.538 175.300 174.700 0.103 0.000 1.094 132 T CA 0.426 62.583 62.100 0.095 0.000 1.088 132 T CB -0.252 68.667 68.868 0.084 0.000 0.934 132 T HN 0.905 nan 8.240 nan 0.000 0.497 133 R N 0.077 120.644 120.500 0.113 0.000 2.680 133 R HA 0.649 4.988 4.340 -0.001 0.000 0.269 133 R C -1.448 174.924 176.300 0.119 0.000 1.026 133 R CA -1.107 55.077 56.100 0.141 0.000 0.889 133 R CB 1.044 31.452 30.300 0.181 0.000 1.241 133 R HN 0.077 nan 8.270 nan 0.000 0.463 134 L N 1.569 122.868 121.223 0.126 0.000 2.375 134 L HA 0.592 4.932 4.340 -0.001 0.000 0.271 134 L C -0.231 176.633 176.870 -0.010 0.000 1.107 134 L CA -1.181 53.673 54.840 0.024 0.000 0.806 134 L CB 1.569 43.676 42.059 0.080 0.000 1.146 134 L HN 0.431 nan 8.230 nan 0.000 0.447 135 V N 2.998 122.766 119.914 -0.242 0.000 2.588 135 V HA 0.486 4.606 4.120 -0.001 0.000 0.304 135 V C -1.109 174.683 176.094 -0.503 0.000 1.042 135 V CA -0.308 61.751 62.300 -0.401 0.000 0.877 135 V CB 1.689 33.210 31.823 -0.504 0.000 0.996 135 V HN 0.455 nan 8.190 nan 0.000 0.425 136 F N 4.863 124.654 119.950 -0.265 0.000 2.402 136 F HA 0.476 5.002 4.527 -0.001 0.000 0.355 136 F C 0.033 175.715 175.800 -0.197 0.000 1.123 136 F CA -0.565 57.335 58.000 -0.166 0.000 1.021 136 F CB 1.636 40.591 39.000 -0.075 0.000 1.160 136 F HN 0.567 nan 8.300 nan 0.000 0.451 137 D N 4.654 125.007 120.400 -0.080 0.000 2.443 137 D HA 0.312 4.952 4.640 -0.001 0.000 0.221 137 D C -1.180 175.138 176.300 0.030 0.000 1.097 137 D CA -0.353 53.624 54.000 -0.039 0.000 0.865 137 D CB 0.661 41.357 40.800 -0.173 0.000 1.034 137 D HN 0.189 nan 8.370 nan 0.000 0.511 138 L N 4.114 125.407 121.223 0.118 0.000 2.260 138 L HA 0.326 4.666 4.340 -0.001 0.000 0.289 138 L C -0.234 176.684 176.870 0.081 0.000 1.057 138 L CA -0.113 54.763 54.840 0.060 0.000 0.811 138 L CB 1.200 43.295 42.059 0.059 0.000 1.184 138 L HN 0.313 nan 8.230 nan 0.000 0.429 139 D N 5.741 126.198 120.400 0.096 0.000 2.441 139 D HA 0.342 4.981 4.640 -0.001 0.000 0.231 139 D C -2.427 173.963 176.300 0.150 0.000 1.073 139 D CA -1.171 52.922 54.000 0.153 0.000 0.850 139 D CB 1.731 42.693 40.800 0.270 0.000 1.062 139 D HN 0.219 nan 8.370 nan 0.000 0.524 140 P HA 0.275 nan 4.420 nan 0.000 0.282 140 P C 0.275 177.621 177.300 0.077 0.000 1.249 140 P CA -0.338 62.810 63.100 0.080 0.000 0.806 140 P CB 1.481 33.211 31.700 0.049 0.000 0.984 141 G N 0.954 109.797 108.800 0.071 0.000 2.535 141 G HA2 0.302 4.261 3.960 -0.001 0.000 0.303 141 G HA3 0.302 4.261 3.960 -0.001 0.000 0.303 141 G C -0.489 174.433 174.900 0.037 0.000 1.237 141 G CA -0.493 44.640 45.100 0.054 0.000 0.986 141 G HN 0.538 nan 8.290 nan 0.000 0.494 142 E N -0.621 119.595 120.200 0.027 0.000 2.966 142 E HA 0.260 4.610 4.350 -0.001 0.000 0.254 142 E C 1.308 177.920 176.600 0.020 0.000 0.923 142 E CA 1.460 57.872 56.400 0.020 0.000 0.960 142 E CB -0.379 29.330 29.700 0.016 0.000 0.901 142 E HN 1.544 nan 8.360 nan 0.000 0.525 143 G N 3.090 111.901 108.800 0.017 0.000 2.198 143 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 143 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 143 G C -0.007 174.903 174.900 0.017 0.000 1.025 143 G CA 0.129 45.238 45.100 0.015 0.000 0.769 143 G HN 0.554 nan 8.290 nan 0.000 0.507 144 V N 3.504 123.430 119.914 0.021 0.000 2.353 144 V HA 0.423 4.542 4.120 -0.001 0.000 0.264 144 V C 1.152 177.256 176.094 0.017 0.000 1.049 144 V CA -0.427 61.888 62.300 0.023 0.000 0.896 144 V CB 1.037 32.881 31.823 0.034 0.000 1.025 144 V HN 0.540 nan 8.190 nan 0.000 0.475 145 M N 5.444 125.052 119.600 0.014 0.000 2.356 145 M HA 0.103 4.582 4.480 -0.001 0.000 0.348 145 M C 0.969 177.274 176.300 0.009 0.000 1.595 145 M CA 0.178 55.483 55.300 0.009 0.000 1.095 145 M CB -0.238 32.367 32.600 0.008 0.000 1.963 145 M HN 0.662 nan 8.290 nan 0.000 0.459 146 M N 4.874 124.476 119.600 0.003 0.000 2.327 146 M HA -0.169 4.310 4.480 -0.001 0.000 0.258 146 M C 1.661 177.964 176.300 0.004 0.000 1.079 146 M CA 2.365 57.665 55.300 -0.000 0.000 1.056 146 M CB -0.490 32.103 32.600 -0.011 0.000 1.387 146 M HN 0.924 nan 8.290 nan 0.000 0.423 147 A N -0.538 122.286 122.820 0.007 0.000 1.845 147 A HA -0.239 4.080 4.320 -0.001 0.000 0.215 147 A C 2.148 179.743 177.584 0.019 0.000 1.195 147 A CA 1.868 53.912 52.037 0.012 0.000 0.616 147 A CB -1.007 17.999 19.000 0.010 0.000 0.832 147 A HN 0.681 nan 8.150 nan 0.000 0.443 148 Q N -0.880 118.931 119.800 0.018 0.000 2.226 148 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 148 Q C 1.903 177.919 176.000 0.028 0.000 0.975 148 Q CA 1.382 57.198 55.803 0.022 0.000 0.866 148 Q CB -0.201 28.550 28.738 0.021 0.000 0.915 148 Q HN 0.496 nan 8.270 nan 0.000 0.440 149 L N 0.666 121.904 121.223 0.026 0.000 2.127 149 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 149 L C 2.066 178.957 176.870 0.035 0.000 1.089 149 L CA 2.192 57.049 54.840 0.029 0.000 0.757 149 L CB -0.817 41.254 42.059 0.019 0.000 0.899 149 L HN 0.218 nan 8.230 nan 0.000 0.434 150 A N -1.206 121.637 122.820 0.038 0.000 1.898 150 A HA -0.167 4.153 4.320 -0.001 0.000 0.214 150 A C 2.278 179.911 177.584 0.082 0.000 1.183 150 A CA 1.136 53.211 52.037 0.064 0.000 0.622 150 A CB -0.602 18.435 19.000 0.061 0.000 0.824 150 A HN 0.540 nan 8.150 nan 0.000 0.444 151 E N 0.086 120.317 120.200 0.053 0.000 2.070 151 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 151 E C 1.902 178.522 176.600 0.034 0.000 1.004 151 E CA 1.858 58.281 56.400 0.038 0.000 0.805 151 E CB -0.195 29.518 29.700 0.022 0.000 0.744 151 E HN 0.315 nan 8.360 nan 0.000 0.451 152 V N 1.246 121.180 119.914 0.034 0.000 2.255 152 V HA -0.323 3.797 4.120 -0.001 0.000 0.247 152 V C 2.508 178.621 176.094 0.032 0.000 1.051 152 V CA 2.001 64.317 62.300 0.026 0.000 1.018 152 V CB -0.987 30.855 31.823 0.031 0.000 0.641 152 V HN 0.481 nan 8.190 nan 0.000 0.445 153 A N -0.406 122.456 122.820 0.071 0.000 1.948 153 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 153 A C 2.382 180.091 177.584 0.209 0.000 1.177 153 A CA 2.048 54.165 52.037 0.133 0.000 0.636 153 A CB -0.533 18.556 19.000 0.149 0.000 0.815 153 A HN 0.528 nan 8.150 nan 0.000 0.449 154 R N -0.957 119.634 120.500 0.152 0.000 2.090 154 R HA 0.001 4.341 4.340 -0.001 0.000 0.228 154 R C 2.485 178.734 176.300 -0.085 0.000 1.110 154 R CA 1.024 57.128 56.100 0.007 0.000 0.973 154 R CB -0.384 29.911 30.300 -0.009 0.000 0.869 154 R HN 0.520 nan 8.270 nan 0.000 0.440 155 A N 0.663 123.455 122.820 -0.047 0.000 1.933 155 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 155 A C 2.281 179.803 177.584 -0.103 0.000 1.175 155 A CA 1.145 53.140 52.037 -0.070 0.000 0.628 155 A CB -0.365 18.610 19.000 -0.043 0.000 0.814 155 A HN 0.099 nan 8.150 nan 0.000 0.444 156 V N 0.056 119.902 119.914 -0.113 0.000 2.358 156 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 156 V C 2.626 178.597 176.094 -0.205 0.000 1.047 156 V CA 2.150 64.320 62.300 -0.215 0.000 1.035 156 V CB -0.780 30.858 31.823 -0.309 0.000 0.658 156 V HN 0.669 nan 8.190 nan 0.000 0.452 157 R N 0.201 120.611 120.500 -0.149 0.000 2.096 157 R HA -0.190 4.150 4.340 -0.001 0.000 0.235 157 R C 1.931 178.103 176.300 -0.212 0.000 1.127 157 R CA 2.110 58.089 56.100 -0.201 0.000 0.968 157 R CB -0.273 29.745 30.300 -0.469 0.000 0.861 157 R HN 0.579 nan 8.270 nan 0.000 0.440 158 D N 0.668 120.950 120.400 -0.197 0.000 2.103 158 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 158 D C 2.085 178.315 176.300 -0.117 0.000 0.978 158 D CA 0.830 54.735 54.000 -0.158 0.000 0.829 158 D CB -0.454 40.263 40.800 -0.139 0.000 0.981 158 D HN 0.231 nan 8.370 nan 0.000 0.464 159 L N 0.374 121.531 121.223 -0.111 0.000 2.081 159 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 159 L C 2.509 179.334 176.870 -0.076 0.000 1.080 159 L CA 0.863 55.651 54.840 -0.087 0.000 0.754 159 L CB -0.227 41.777 42.059 -0.092 0.000 0.893 159 L HN 0.048 nan 8.230 nan 0.000 0.433 160 L N -1.335 119.829 121.223 -0.098 0.000 2.095 160 L HA -0.100 4.239 4.340 -0.001 0.000 0.204 160 L C 2.805 179.648 176.870 -0.045 0.000 1.080 160 L CA 0.878 55.683 54.840 -0.059 0.000 0.759 160 L CB -0.615 41.404 42.059 -0.066 0.000 0.914 160 L HN 0.208 nan 8.230 nan 0.000 0.439 161 A N -0.219 122.554 122.820 -0.078 0.000 1.940 161 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 161 A C 1.480 179.032 177.584 -0.054 0.000 1.176 161 A CA 1.772 53.764 52.037 -0.075 0.000 0.631 161 A CB -0.544 18.385 19.000 -0.118 0.000 0.814 161 A HN 0.338 nan 8.150 nan 0.000 0.446 162 D N -0.634 119.733 120.400 -0.055 0.000 2.368 162 D HA 0.083 4.723 4.640 -0.001 0.000 0.250 162 D C 0.429 176.715 176.300 -0.023 0.000 1.142 162 D CA 0.712 54.688 54.000 -0.040 0.000 0.925 162 D CB -0.229 40.545 40.800 -0.043 0.000 0.896 162 D HN 0.607 nan 8.370 nan 0.000 0.525 163 I N -2.447 118.114 120.570 -0.015 0.000 3.554 163 I HA 0.199 4.368 4.170 -0.001 0.000 0.321 163 I C 1.090 177.212 176.117 0.009 0.000 1.484 163 I CA -0.450 60.850 61.300 0.001 0.000 0.975 163 I CB 0.791 38.798 38.000 0.011 0.000 1.528 163 I HN -0.087 nan 8.210 nan 0.000 0.609 164 G N 1.861 110.661 108.800 -0.000 0.000 2.203 164 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.263 164 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.263 164 G C -0.019 174.895 174.900 0.023 0.000 1.012 164 G CA 0.208 45.312 45.100 0.007 0.000 0.749 164 G HN 0.379 nan 8.290 nan 0.000 0.512 165 L N 0.082 121.319 121.223 0.023 0.000 2.307 165 L HA 0.593 4.932 4.340 -0.001 0.000 0.284 165 L C 0.670 177.563 176.870 0.037 0.000 1.023 165 L CA -1.219 53.652 54.840 0.052 0.000 0.810 165 L CB 1.861 43.964 42.059 0.073 0.000 1.231 165 L HN -0.057 nan 8.230 nan 0.000 0.423 166 V N 1.671 121.628 119.914 0.073 0.000 2.743 166 V HA 0.471 4.590 4.120 -0.001 0.000 0.301 166 V C 0.142 176.267 176.094 0.052 0.000 1.057 166 V CA -0.303 62.007 62.300 0.015 0.000 1.006 166 V CB 1.762 33.603 31.823 0.030 0.000 1.024 166 V HN 0.810 nan 8.190 nan 0.000 0.473 167 T N 3.681 118.196 114.554 -0.065 0.000 2.879 167 T HA 0.625 4.974 4.350 -0.001 0.000 0.290 167 T C -0.946 173.787 174.700 0.056 0.000 0.993 167 T CA -0.170 62.009 62.100 0.132 0.000 0.975 167 T CB 0.864 69.885 68.868 0.256 0.000 0.981 167 T HN 0.270 nan 8.240 nan 0.000 0.439 168 F N 4.026 124.126 119.950 0.248 0.000 2.444 168 F HA 0.498 5.024 4.527 -0.001 0.000 0.342 168 F C -2.245 173.520 175.800 -0.057 0.000 1.121 168 F CA -2.512 55.535 58.000 0.079 0.000 0.997 168 F CB 1.845 40.884 39.000 0.065 0.000 1.130 168 F HN 0.275 nan 8.300 nan 0.000 0.454 169 P HA 0.403 nan 4.420 nan 0.000 0.288 169 P C -1.096 176.132 177.300 -0.121 0.000 1.267 169 P CA -0.536 62.393 63.100 -0.285 0.000 0.815 169 P CB 2.074 33.333 31.700 -0.734 0.000 0.989 170 V N 2.101 122.001 119.914 -0.022 0.000 2.569 170 V HA 0.301 4.420 4.120 -0.001 0.000 0.301 170 V C 0.245 176.299 176.094 -0.066 0.000 1.044 170 V CA -0.609 61.676 62.300 -0.024 0.000 0.874 170 V CB 1.870 33.762 31.823 0.115 0.000 1.002 170 V HN 0.689 nan 8.190 nan 0.000 0.424 171 T N 0.744 115.227 114.554 -0.118 0.000 2.901 171 T HA 0.165 4.515 4.350 -0.001 0.000 0.301 171 T C 1.386 175.976 174.700 -0.183 0.000 1.012 171 T CA 0.229 62.242 62.100 -0.146 0.000 1.135 171 T CB 1.313 70.109 68.868 -0.120 0.000 0.936 171 T HN 0.872 nan 8.240 nan 0.000 0.539 172 S N 1.911 117.437 115.700 -0.290 0.000 2.447 172 S HA 0.184 4.654 4.470 -0.001 0.000 0.233 172 S C 1.945 176.458 174.600 -0.146 0.000 1.006 172 S CA 0.384 58.378 58.200 -0.344 0.000 0.957 172 S CB -1.018 61.879 63.200 -0.505 0.000 0.773 172 S HN 2.159 nan 8.310 nan 0.000 0.507 173 G N -0.125 108.605 108.800 -0.115 0.000 2.132 173 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.234 173 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.234 173 G C 0.326 175.194 174.900 -0.055 0.000 0.989 173 G CA 0.675 45.729 45.100 -0.076 0.000 0.676 173 G HN 0.880 nan 8.290 nan 0.000 0.522 174 S N -1.476 114.188 115.700 -0.060 0.000 3.733 174 S HA 0.523 4.992 4.470 -0.001 0.000 0.178 174 S C 1.434 176.017 174.600 -0.028 0.000 1.032 174 S CA 0.977 59.162 58.200 -0.025 0.000 1.191 174 S CB 0.259 63.461 63.200 0.003 0.000 1.657 174 S HN 0.198 nan 8.310 nan 0.000 0.863 175 K N -0.285 120.102 120.400 -0.022 0.000 2.424 175 K HA 0.363 4.682 4.320 -0.001 0.000 0.198 175 K C 0.821 177.406 176.600 -0.024 0.000 1.190 175 K CA 0.487 56.767 56.287 -0.013 0.000 0.935 175 K CB 0.915 33.424 32.500 0.015 0.000 1.087 175 K HN 0.465 nan 8.250 nan 0.000 0.524 176 G N 0.446 109.219 108.800 -0.045 0.000 3.211 176 G HA2 0.529 4.488 3.960 -0.001 0.000 0.167 176 G HA3 0.529 4.488 3.960 -0.001 0.000 0.167 176 G C -1.751 173.081 174.900 -0.112 0.000 1.212 176 G CA -0.343 44.730 45.100 -0.045 0.000 0.928 176 G HN -0.001 nan 8.290 nan 0.000 0.607 177 L N -0.684 120.488 121.223 -0.085 0.000 2.445 177 L HA 0.644 4.983 4.340 -0.001 0.000 0.262 177 L C -1.280 175.607 176.870 0.028 0.000 0.974 177 L CA -0.798 53.987 54.840 -0.091 0.000 0.822 177 L CB 1.901 43.936 42.059 -0.041 0.000 1.339 177 L HN 0.704 nan 8.230 nan 0.000 0.409 178 H N 4.489 123.537 119.070 -0.036 0.000 2.524 178 H HA 0.698 5.254 4.556 -0.001 0.000 0.353 178 H C -1.130 174.153 175.328 -0.076 0.000 1.136 178 H CA -1.037 54.962 56.048 -0.082 0.000 1.193 178 H CB 2.056 31.771 29.762 -0.078 0.000 1.558 178 H HN 0.432 nan 8.280 nan 0.000 0.515 179 L N 3.833 125.059 121.223 0.006 0.000 2.356 179 L HA 0.373 4.713 4.340 -0.001 0.000 0.277 179 L C -1.200 175.655 176.870 -0.025 0.000 0.996 179 L CA -0.772 54.112 54.840 0.073 0.000 0.822 179 L CB 1.181 43.318 42.059 0.130 0.000 1.256 179 L HN 0.557 nan 8.230 nan 0.000 0.413 180 Y N 0.787 121.215 120.300 0.213 0.000 2.446 180 Y HA 0.530 5.079 4.550 -0.001 0.000 0.338 180 Y C 0.372 176.462 175.900 0.318 0.000 1.055 180 Y CA -0.616 57.614 58.100 0.216 0.000 1.101 180 Y CB 2.388 40.910 38.460 0.103 0.000 1.221 180 Y HN 0.363 nan 8.280 nan 0.000 0.460 181 T N 5.098 119.910 114.554 0.430 0.000 2.881 181 T HA 0.335 4.684 4.350 -0.001 0.000 0.291 181 T C -2.923 171.958 174.700 0.302 0.000 0.990 181 T CA -1.685 60.638 62.100 0.371 0.000 0.976 181 T CB 1.571 70.630 68.868 0.318 0.000 0.970 181 T HN 0.253 nan 8.240 nan 0.000 0.438 182 P HA 0.360 nan 4.420 nan 0.000 0.280 182 P C -0.916 176.484 177.300 0.167 0.000 1.244 182 P CA -0.557 62.664 63.100 0.202 0.000 0.784 182 P CB 0.818 32.633 31.700 0.192 0.000 0.913 183 L N 3.275 124.577 121.223 0.132 0.000 2.259 183 L HA 0.195 4.534 4.340 -0.001 0.000 0.288 183 L C 1.419 178.343 176.870 0.090 0.000 1.051 183 L CA -0.179 54.725 54.840 0.106 0.000 0.824 183 L CB 0.320 42.435 42.059 0.093 0.000 1.206 183 L HN 0.249 nan 8.230 nan 0.000 0.429 184 D N 1.269 121.719 120.400 0.084 0.000 2.106 184 D HA -0.184 4.455 4.640 -0.001 0.000 0.191 184 D C 0.656 176.991 176.300 0.059 0.000 0.997 184 D CA 1.555 55.597 54.000 0.071 0.000 0.834 184 D CB 0.321 41.160 40.800 0.065 0.000 0.956 184 D HN 0.387 nan 8.370 nan 0.000 0.448 185 E N 0.332 120.565 120.200 0.054 0.000 2.115 185 E HA 0.249 4.599 4.350 -0.001 0.000 0.282 185 E C -2.356 174.274 176.600 0.050 0.000 0.987 185 E CA -2.312 54.115 56.400 0.046 0.000 0.797 185 E CB 1.118 30.840 29.700 0.038 0.000 1.086 185 E HN 0.014 nan 8.360 nan 0.000 0.397 186 P HA 0.223 nan 4.420 nan 0.000 0.274 186 P C -1.055 176.270 177.300 0.041 0.000 1.246 186 P CA -0.561 62.571 63.100 0.053 0.000 0.795 186 P CB 1.147 32.881 31.700 0.055 0.000 1.006 187 V N 0.226 120.164 119.914 0.041 0.000 2.891 187 V HA 0.367 4.487 4.120 -0.001 0.000 0.304 187 V C -0.233 175.874 176.094 0.022 0.000 1.171 187 V CA -0.493 61.823 62.300 0.028 0.000 0.943 187 V CB 1.833 33.673 31.823 0.030 0.000 1.037 187 V HN 0.894 nan 8.190 nan 0.000 0.427 188 S N 4.647 120.348 115.700 0.002 0.000 2.561 188 S HA 0.028 4.497 4.470 -0.001 0.000 0.294 188 S C 1.279 175.879 174.600 -0.001 0.000 1.294 188 S CA 0.673 58.862 58.200 -0.019 0.000 1.055 188 S CB 0.999 64.180 63.200 -0.033 0.000 0.819 188 S HN 1.297 nan 8.310 nan 0.000 0.503 189 S N 3.557 119.255 115.700 -0.004 0.000 2.387 189 S HA -0.153 4.316 4.470 -0.001 0.000 0.230 189 S C 2.166 176.781 174.600 0.025 0.000 1.035 189 S CA 1.135 59.355 58.200 0.033 0.000 1.014 189 S CB -0.384 62.852 63.200 0.060 0.000 0.836 189 S HN 0.697 nan 8.310 nan 0.000 0.466 190 R N 0.883 121.386 120.500 0.006 0.000 2.094 190 R HA -0.103 4.236 4.340 -0.001 0.000 0.239 190 R C 2.697 179.005 176.300 0.013 0.000 1.137 190 R CA 1.651 57.759 56.100 0.013 0.000 0.943 190 R CB -1.379 28.921 30.300 -0.001 0.000 0.850 190 R HN 0.536 nan 8.270 nan 0.000 0.433 191 G N 0.640 109.443 108.800 0.005 0.000 2.422 191 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 191 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 191 G C 1.626 176.532 174.900 0.009 0.000 1.146 191 G CA 0.915 46.018 45.100 0.005 0.000 0.769 191 G HN 0.442 nan 8.290 nan 0.000 0.547 192 A N 0.416 123.245 122.820 0.016 0.000 1.902 192 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 192 A C 2.535 180.118 177.584 -0.001 0.000 1.181 192 A CA 2.460 54.504 52.037 0.012 0.000 0.623 192 A CB -0.971 18.041 19.000 0.020 0.000 0.818 192 A HN 0.292 nan 8.150 nan 0.000 0.443 193 T N -0.235 114.333 114.554 0.024 0.000 2.708 193 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 193 T C 1.891 176.595 174.700 0.007 0.000 1.037 193 T CA 1.570 63.710 62.100 0.068 0.000 1.146 193 T CB -0.515 68.431 68.868 0.130 0.000 0.865 193 T HN 0.158 nan 8.240 nan 0.000 0.435 194 V N 1.575 121.477 119.914 -0.021 0.000 2.282 194 V HA -0.160 3.959 4.120 -0.001 0.000 0.249 194 V C 2.420 178.468 176.094 -0.076 0.000 1.057 194 V CA 1.592 63.850 62.300 -0.069 0.000 1.032 194 V CB -0.737 31.061 31.823 -0.042 0.000 0.645 194 V HN 0.324 nan 8.190 nan 0.000 0.447 195 L N 0.653 121.859 121.223 -0.028 0.000 2.017 195 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 195 L C 2.427 179.313 176.870 0.027 0.000 1.073 195 L CA 2.452 57.296 54.840 0.006 0.000 0.745 195 L CB -1.005 41.078 42.059 0.040 0.000 0.894 195 L HN 0.230 nan 8.230 nan 0.000 0.432 196 A N -0.707 122.108 122.820 -0.007 0.000 1.898 196 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 196 A C 2.443 180.031 177.584 0.006 0.000 1.181 196 A CA 1.844 53.879 52.037 -0.004 0.000 0.620 196 A CB -0.640 18.201 19.000 -0.266 0.000 0.819 196 A HN 0.491 nan 8.150 nan 0.000 0.442 197 K N -0.530 119.739 120.400 -0.219 0.000 2.113 197 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 197 K C 2.329 178.673 176.600 -0.426 0.000 1.047 197 K CA 1.662 57.499 56.287 -0.750 0.000 0.928 197 K CB -0.175 31.658 32.500 -1.112 0.000 0.716 197 K HN 0.428 nan 8.250 nan 0.000 0.446 198 R N 0.132 120.505 120.500 -0.211 0.000 2.090 198 R HA -0.064 4.275 4.340 -0.001 0.000 0.228 198 R C 2.092 178.369 176.300 -0.037 0.000 1.110 198 R CA 1.051 57.080 56.100 -0.119 0.000 0.973 198 R CB -0.024 30.229 30.300 -0.078 0.000 0.869 198 R HN 0.068 nan 8.270 nan 0.000 0.440 199 V N 1.169 121.111 119.914 0.045 0.000 2.255 199 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 199 V C 2.528 178.666 176.094 0.074 0.000 1.051 199 V CA 2.024 64.376 62.300 0.086 0.000 1.018 199 V CB -0.847 31.099 31.823 0.205 0.000 0.641 199 V HN 0.489 nan 8.190 nan 0.000 0.445 200 A N -0.992 121.910 122.820 0.137 0.000 1.892 200 A HA -0.356 3.964 4.320 -0.001 0.000 0.218 200 A C 2.187 179.808 177.584 0.062 0.000 1.188 200 A CA 2.435 54.554 52.037 0.137 0.000 0.631 200 A CB -0.609 18.538 19.000 0.245 0.000 0.822 200 A HN 0.629 nan 8.150 nan 0.000 0.447 201 Q N -1.462 118.331 119.800 -0.013 0.000 2.119 201 Q HA -0.104 4.235 4.340 -0.001 0.000 0.201 201 Q C 2.417 178.415 176.000 -0.004 0.000 0.972 201 Q CA 1.276 57.069 55.803 -0.016 0.000 0.847 201 Q CB -0.119 28.573 28.738 -0.076 0.000 0.903 201 Q HN 0.627 nan 8.270 nan 0.000 0.433 202 R N 0.096 120.589 120.500 -0.011 0.000 2.115 202 R HA -0.125 4.214 4.340 -0.001 0.000 0.230 202 R C 2.068 178.366 176.300 -0.003 0.000 1.111 202 R CA 0.675 56.769 56.100 -0.010 0.000 0.976 202 R CB -0.044 30.246 30.300 -0.017 0.000 0.870 202 R HN 0.199 nan 8.270 nan 0.000 0.445 203 L N 0.985 122.210 121.223 0.004 0.000 2.005 203 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 203 L C 2.300 179.183 176.870 0.022 0.000 1.072 203 L CA 1.873 56.717 54.840 0.007 0.000 0.744 203 L CB -0.413 41.651 42.059 0.008 0.000 0.895 203 L HN 0.169 nan 8.230 nan 0.000 0.433 204 E N -1.067 119.158 120.200 0.042 0.000 2.147 204 E HA -0.338 4.011 4.350 -0.001 0.000 0.199 204 E C 2.170 178.792 176.600 0.037 0.000 1.005 204 E CA 1.820 58.253 56.400 0.054 0.000 0.810 204 E CB -0.198 29.548 29.700 0.076 0.000 0.736 204 E HN 0.579 nan 8.360 nan 0.000 0.460 205 Q N -0.446 119.368 119.800 0.024 0.000 2.083 205 Q HA -0.113 4.227 4.340 -0.001 0.000 0.198 205 Q C 2.102 178.108 176.000 0.010 0.000 0.969 205 Q CA 1.231 57.043 55.803 0.015 0.000 0.838 205 Q CB -0.127 28.616 28.738 0.008 0.000 0.900 205 Q HN 0.389 nan 8.270 nan 0.000 0.436 206 A N 1.175 123.998 122.820 0.005 0.000 1.930 206 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 206 A C 1.384 178.970 177.584 0.003 0.000 1.175 206 A CA 1.264 53.300 52.037 -0.001 0.000 0.627 206 A CB -0.159 18.835 19.000 -0.009 0.000 0.815 206 A HN 0.531 nan 8.150 nan 0.000 0.443 207 M N -2.391 117.215 119.600 0.010 0.000 2.126 207 M HA 0.365 4.844 4.480 -0.001 0.000 0.217 207 M C -2.695 173.619 176.300 0.024 0.000 0.873 207 M CA -1.753 53.555 55.300 0.014 0.000 0.707 207 M CB 1.288 33.895 32.600 0.011 0.000 1.515 207 M HN -0.162 nan 8.290 nan 0.000 0.369 208 P HA -0.076 nan 4.420 nan 0.000 0.219 208 P C 1.422 178.742 177.300 0.033 0.000 1.146 208 P CA 1.641 64.759 63.100 0.029 0.000 0.808 208 P CB 0.206 31.920 31.700 0.023 0.000 0.779 209 A N -1.383 121.454 122.820 0.028 0.000 2.119 209 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 209 A C 1.711 179.315 177.584 0.034 0.000 1.152 209 A CA 0.976 53.030 52.037 0.028 0.000 0.708 209 A CB -0.904 18.109 19.000 0.021 0.000 0.805 209 A HN 0.211 nan 8.150 nan 0.000 0.460 210 L N -1.926 119.320 121.223 0.038 0.000 3.039 210 L HA 0.314 4.653 4.340 -0.001 0.000 0.269 210 L C -0.643 176.263 176.870 0.059 0.000 1.169 210 L CA -0.128 54.739 54.840 0.044 0.000 0.986 210 L CB 0.655 42.735 42.059 0.035 0.000 1.377 210 L HN -0.035 nan 8.230 nan 0.000 0.575 211 V N -0.515 119.439 119.914 0.066 0.000 2.789 211 V HA 0.574 4.693 4.120 -0.001 0.000 0.311 211 V C -0.505 175.658 176.094 0.115 0.000 1.073 211 V CA -0.370 61.982 62.300 0.088 0.000 0.921 211 V CB 2.330 34.194 31.823 0.069 0.000 1.009 211 V HN 0.107 nan 8.190 nan 0.000 0.426 212 T N 0.901 115.558 114.554 0.172 0.000 2.893 212 T HA 0.435 4.785 4.350 -0.001 0.000 0.291 212 T C 0.770 175.667 174.700 0.329 0.000 1.028 212 T CA 0.280 62.515 62.100 0.226 0.000 0.995 212 T CB 1.884 70.885 68.868 0.223 0.000 1.051 212 T HN 0.927 nan 8.240 nan 0.000 0.470 213 S N 1.719 117.623 115.700 0.340 0.000 2.511 213 S HA 0.160 4.629 4.470 -0.001 0.000 0.214 213 S C 0.966 175.975 174.600 0.680 0.000 0.997 213 S CA 0.318 58.804 58.200 0.478 0.000 0.908 213 S CB -0.339 63.090 63.200 0.383 0.000 0.803 213 S HN 0.940 nan 8.310 nan 0.000 0.504 214 T N 0.691 115.527 114.554 0.471 0.000 2.817 214 T HA 0.546 4.895 4.350 -0.001 0.000 0.293 214 T C -0.285 174.458 174.700 0.071 0.000 0.964 214 T CA -0.690 61.598 62.100 0.313 0.000 1.085 214 T CB 0.684 69.656 68.868 0.175 0.000 0.921 214 T HN 0.342 nan 8.240 nan 0.000 0.502 215 M N 4.029 123.580 119.600 -0.082 0.000 2.184 215 M HA 0.260 4.740 4.480 -0.001 0.000 0.351 215 M C -0.436 175.667 176.300 -0.329 0.000 1.395 215 M CA 0.123 55.113 55.300 -0.517 0.000 1.117 215 M CB 0.170 32.579 32.600 -0.318 0.000 1.708 215 M HN 0.779 nan 8.290 nan 0.000 0.468 216 T N 4.718 119.031 114.554 -0.402 0.000 2.925 216 T HA 0.331 4.681 4.350 -0.001 0.000 0.285 216 T C 1.030 175.612 174.700 -0.197 0.000 1.021 216 T CA -0.817 61.153 62.100 -0.218 0.000 1.042 216 T CB 1.738 70.505 68.868 -0.167 0.000 1.037 216 T HN 0.653 nan 8.240 nan 0.000 0.481 217 K N 1.132 121.460 120.400 -0.119 0.000 2.025 217 K HA 0.010 4.330 4.320 -0.001 0.000 0.207 217 K C 1.062 177.613 176.600 -0.082 0.000 1.049 217 K CA 0.888 57.121 56.287 -0.091 0.000 0.933 217 K CB -0.097 32.368 32.500 -0.058 0.000 0.714 217 K HN 0.500 nan 8.250 nan 0.000 0.438 218 S N 1.312 116.970 115.700 -0.070 0.000 2.624 218 S HA 0.168 4.637 4.470 -0.001 0.000 0.263 218 S C -0.013 174.537 174.600 -0.083 0.000 1.287 218 S CA -0.672 57.493 58.200 -0.057 0.000 0.990 218 S CB 0.912 64.089 63.200 -0.037 0.000 0.950 218 S HN 0.053 nan 8.310 nan 0.000 0.561 219 L N 1.845 123.035 121.223 -0.056 0.000 2.272 219 L HA 0.364 4.704 4.340 -0.001 0.000 0.289 219 L C 0.265 177.122 176.870 -0.023 0.000 1.032 219 L CA -0.198 54.609 54.840 -0.056 0.000 0.810 219 L CB 0.933 42.980 42.059 -0.019 0.000 1.205 219 L HN 0.665 nan 8.230 nan 0.000 0.422 220 R N 3.042 123.529 120.500 -0.021 0.000 2.421 220 R HA 0.251 4.591 4.340 -0.001 0.000 0.305 220 R C 0.229 176.543 176.300 0.024 0.000 1.039 220 R CA -0.240 55.862 56.100 0.004 0.000 1.003 220 R CB 0.517 30.824 30.300 0.012 0.000 0.959 220 R HN 0.773 nan 8.270 nan 0.000 0.427 221 A N 2.291 125.122 122.820 0.019 0.000 2.531 221 A HA 0.322 4.641 4.320 -0.001 0.000 0.236 221 A C 1.439 179.040 177.584 0.029 0.000 1.062 221 A CA 0.708 52.758 52.037 0.022 0.000 0.760 221 A CB -0.078 18.932 19.000 0.016 0.000 0.995 221 A HN 0.971 nan 8.150 nan 0.000 0.501 222 G N 0.958 109.776 108.800 0.031 0.000 2.212 222 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.266 222 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.266 222 G C 0.271 175.195 174.900 0.041 0.000 0.978 222 G CA 1.269 46.388 45.100 0.031 0.000 0.632 222 G HN 0.898 nan 8.290 nan 0.000 0.537 223 K N -0.566 119.867 120.400 0.053 0.000 2.281 223 K HA 0.722 5.041 4.320 -0.001 0.000 0.242 223 K C -0.109 176.547 176.600 0.093 0.000 0.971 223 K CA -0.658 55.672 56.287 0.071 0.000 0.834 223 K CB 2.602 35.151 32.500 0.082 0.000 1.181 223 K HN 0.099 nan 8.250 nan 0.000 0.435 224 V N 2.989 122.963 119.914 0.101 0.000 2.370 224 V HA 0.310 4.430 4.120 -0.001 0.000 0.279 224 V C -0.803 175.396 176.094 0.175 0.000 1.029 224 V CA -0.669 61.701 62.300 0.117 0.000 0.870 224 V CB 0.604 32.473 31.823 0.076 0.000 0.984 224 V HN 0.595 nan 8.190 nan 0.000 0.451 225 F N 6.310 126.291 119.950 0.053 0.000 2.404 225 F HA 0.533 5.059 4.527 -0.001 0.000 0.358 225 F C 0.037 175.883 175.800 0.077 0.000 1.120 225 F CA -0.672 57.363 58.000 0.059 0.000 1.144 225 F CB 1.138 40.157 39.000 0.031 0.000 1.133 225 F HN 0.253 nan 8.300 nan 0.000 0.495 226 V N 6.434 126.095 119.914 -0.423 0.000 2.338 226 V HA 0.034 4.153 4.120 -0.001 0.000 0.255 226 V C 0.046 175.631 176.094 -0.849 0.000 1.082 226 V CA -0.459 61.597 62.300 -0.406 0.000 0.951 226 V CB 0.220 32.038 31.823 -0.008 0.000 1.102 226 V HN 0.603 nan 8.190 nan 0.000 0.489 227 D N 6.025 125.806 120.400 -1.032 0.000 2.398 227 D HA -0.003 4.637 4.640 -0.001 0.000 0.250 227 D C 1.094 177.153 176.300 -0.401 0.000 1.287 227 D CA -0.196 53.291 54.000 -0.855 0.000 0.992 227 D CB 0.375 40.921 40.800 -0.423 0.000 1.071 227 D HN 0.738 nan 8.370 nan 0.000 0.514 228 W N 2.370 123.528 121.300 -0.237 0.000 2.576 228 W HA -0.079 4.580 4.660 -0.001 0.000 0.270 228 W C 1.225 177.647 176.519 -0.162 0.000 1.255 228 W CA 0.421 57.641 57.345 -0.208 0.000 1.314 228 W CB -1.217 28.173 29.460 -0.116 0.000 1.101 228 W HN 0.352 nan 8.180 nan 0.000 0.595 229 S N 0.617 116.048 115.700 -0.448 0.000 2.603 229 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 229 S C 1.528 176.042 174.600 -0.143 0.000 0.972 229 S CA 0.556 58.593 58.200 -0.271 0.000 0.935 229 S CB -0.461 62.389 63.200 -0.584 0.000 0.769 229 S HN 0.168 nan 8.310 nan 0.000 0.536 230 Q N 1.689 121.389 119.800 -0.167 0.000 2.437 230 Q HA 0.102 4.442 4.340 -0.001 0.000 0.210 230 Q C 0.977 176.916 176.000 -0.102 0.000 0.972 230 Q CA 0.495 56.216 55.803 -0.137 0.000 0.903 230 Q CB -0.473 28.150 28.738 -0.191 0.000 0.967 230 Q HN 0.676 nan 8.270 nan 0.000 0.486 231 N N 0.568 119.219 118.700 -0.081 0.000 2.461 231 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 231 N C 0.371 175.899 175.510 0.029 0.000 1.134 231 N CA 0.023 53.047 53.050 -0.042 0.000 0.878 231 N CB 0.355 38.800 38.487 -0.069 0.000 0.972 231 N HN 0.026 nan 8.380 nan 0.000 0.456 232 S N -0.346 115.374 115.700 0.033 0.000 2.562 232 S HA 0.171 4.640 4.470 -0.001 0.000 0.281 232 S C 1.549 176.205 174.600 0.094 0.000 1.333 232 S CA -0.405 57.830 58.200 0.058 0.000 1.052 232 S CB 1.158 64.380 63.200 0.037 0.000 0.884 232 S HN 0.336 nan 8.310 nan 0.000 0.506 233 G N 2.056 110.924 108.800 0.114 0.000 2.559 233 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.216 233 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.216 233 G C 1.323 176.404 174.900 0.301 0.000 1.126 233 G CA 0.688 45.919 45.100 0.220 0.000 0.778 233 G HN 0.971 nan 8.290 nan 0.000 0.543 234 S N -1.012 114.778 115.700 0.150 0.000 2.556 234 S HA 0.313 4.783 4.470 -0.001 0.000 0.216 234 S C 0.776 175.413 174.600 0.061 0.000 0.970 234 S CA -0.351 57.921 58.200 0.120 0.000 0.912 234 S CB 0.381 63.620 63.200 0.064 0.000 0.790 234 S HN 0.233 nan 8.310 nan 0.000 0.504 235 K N 1.997 122.422 120.400 0.042 0.000 2.123 235 K HA 0.516 4.836 4.320 -0.001 0.000 0.248 235 K C -0.371 176.213 176.600 -0.026 0.000 0.969 235 K CA -0.380 55.900 56.287 -0.012 0.000 0.882 235 K CB 1.566 34.049 32.500 -0.027 0.000 1.080 235 K HN 0.378 nan 8.250 nan 0.000 0.441 236 T N -1.832 112.709 114.554 -0.022 0.000 2.908 236 T HA 0.463 4.813 4.350 -0.001 0.000 0.290 236 T C -0.256 174.494 174.700 0.083 0.000 1.034 236 T CA -0.718 61.391 62.100 0.015 0.000 1.010 236 T CB 1.740 70.653 68.868 0.075 0.000 1.068 236 T HN 0.333 nan 8.240 nan 0.000 0.481 237 T N 2.138 116.747 114.554 0.090 0.000 2.863 237 T HA 0.514 4.864 4.350 -0.001 0.000 0.285 237 T C 0.001 174.802 174.700 0.167 0.000 1.009 237 T CA -0.579 61.583 62.100 0.102 0.000 0.989 237 T CB 1.282 70.110 68.868 -0.066 0.000 1.004 237 T HN 0.808 nan 8.240 nan 0.000 0.455 238 I N 3.333 124.012 120.570 0.182 0.000 2.826 238 I HA 0.282 4.451 4.170 -0.001 0.000 0.295 238 I C 0.646 176.798 176.117 0.058 0.000 1.213 238 I CA 0.190 61.461 61.300 -0.049 0.000 1.436 238 I CB -0.156 37.846 38.000 0.002 0.000 1.348 238 I HN 0.771 nan 8.210 nan 0.000 0.570 239 A N 8.568 131.381 122.820 -0.013 0.000 2.407 239 A HA 0.539 4.858 4.320 -0.001 0.000 0.248 239 A C -2.379 175.220 177.584 0.025 0.000 1.082 239 A CA -1.224 50.832 52.037 0.031 0.000 0.785 239 A CB -0.538 18.489 19.000 0.045 0.000 1.020 239 A HN 0.640 nan 8.150 nan 0.000 0.489 240 P HA 0.308 nan 4.420 nan 0.000 0.271 240 P C -0.712 176.561 177.300 -0.044 0.000 1.220 240 P CA 0.734 63.704 63.100 -0.218 0.000 0.768 240 P CB -0.025 31.364 31.700 -0.518 0.000 0.848 241 Y N -0.865 119.469 120.300 0.057 0.000 4.928 241 Y HA -0.230 4.319 4.550 -0.001 0.000 0.272 241 Y C 0.962 176.991 175.900 0.214 0.000 0.889 241 Y CA 0.879 59.052 58.100 0.122 0.000 1.783 241 Y CB -2.314 36.196 38.460 0.082 0.000 1.218 241 Y HN 0.340 nan 8.280 nan 0.000 0.500 242 S N 0.761 116.631 115.700 0.284 0.000 2.576 242 S HA 0.529 4.998 4.470 -0.001 0.000 0.276 242 S C 0.329 175.064 174.600 0.225 0.000 1.339 242 S CA -0.586 57.801 58.200 0.312 0.000 1.039 242 S CB 0.483 63.781 63.200 0.164 0.000 0.902 242 S HN 0.275 nan 8.310 nan 0.000 0.516 243 L N 3.811 125.184 121.223 0.249 0.000 2.453 243 L HA 0.453 4.792 4.340 -0.001 0.000 0.261 243 L C 0.673 177.585 176.870 0.069 0.000 1.179 243 L CA -0.633 54.251 54.840 0.074 0.000 0.813 243 L CB 0.413 42.503 42.059 0.051 0.000 1.110 243 L HN 0.605 nan 8.230 nan 0.000 0.466 244 R N 0.564 121.069 120.500 0.008 0.000 2.668 244 R HA 0.377 4.717 4.340 -0.001 0.000 0.279 244 R C 0.088 176.322 176.300 -0.110 0.000 0.976 244 R CA -0.957 55.134 56.100 -0.015 0.000 0.978 244 R CB 1.212 31.505 30.300 -0.011 0.000 1.133 244 R HN 0.721 nan 8.270 nan 0.000 0.484 245 G N 2.089 110.641 108.800 -0.413 0.000 3.939 245 G HA2 0.218 4.178 3.960 -0.001 0.000 0.268 245 G HA3 0.218 4.178 3.960 -0.001 0.000 0.268 245 G C 0.111 174.667 174.900 -0.574 0.000 1.172 245 G CA -0.309 44.139 45.100 -1.086 0.000 1.614 245 G HN 0.224 nan 8.290 nan 0.000 0.639 246 R N -0.575 119.824 120.500 -0.167 0.000 2.705 246 R HA 0.424 4.763 4.340 -0.001 0.000 0.246 246 R C 2.051 178.361 176.300 0.017 0.000 1.142 246 R CA -0.057 56.014 56.100 -0.048 0.000 1.114 246 R CB 0.397 30.705 30.300 0.013 0.000 1.256 246 R HN 0.240 nan 8.270 nan 0.000 0.536 247 T N -1.910 112.663 114.554 0.031 0.000 2.803 247 T HA -0.134 4.215 4.350 -0.001 0.000 0.269 247 T C 0.680 175.347 174.700 -0.055 0.000 1.052 247 T CA 1.204 63.305 62.100 0.002 0.000 1.136 247 T CB -0.228 68.642 68.868 0.004 0.000 0.864 247 T HN 0.385 nan 8.240 nan 0.000 0.467 248 H N 1.980 121.053 119.070 0.005 0.000 2.457 248 H HA 0.299 4.855 4.556 -0.001 0.000 0.335 248 H C -2.462 172.711 175.328 -0.259 0.000 1.115 248 H CA -2.295 53.694 56.048 -0.099 0.000 1.219 248 H CB 1.797 31.498 29.762 -0.102 0.000 1.471 248 H HN 0.151 nan 8.280 nan 0.000 0.491 249 P HA -0.030 nan 4.420 nan 0.000 0.235 249 P C 0.187 177.288 177.300 -0.331 0.000 1.765 249 P CA -0.183 62.406 63.100 -0.851 0.000 1.034 249 P CB -0.937 30.106 31.700 -1.095 0.000 1.984 250 T N -1.455 112.987 114.554 -0.186 0.000 2.788 250 T HA 0.441 4.791 4.350 -0.001 0.000 0.287 250 T C 0.285 174.914 174.700 -0.118 0.000 1.007 250 T CA -0.559 61.463 62.100 -0.130 0.000 1.005 250 T CB 1.018 69.835 68.868 -0.085 0.000 1.012 250 T HN -0.014 nan 8.240 nan 0.000 0.530 251 V N 0.220 120.080 119.914 -0.091 0.000 2.925 251 V HA 0.645 4.764 4.120 -0.001 0.000 0.311 251 V C 0.276 176.347 176.094 -0.039 0.000 1.104 251 V CA -1.300 60.972 62.300 -0.046 0.000 0.954 251 V CB 1.948 33.760 31.823 -0.019 0.000 1.022 251 V HN 1.254 nan 8.190 nan 0.000 0.427 252 A N 3.118 125.927 122.820 -0.018 0.000 2.897 252 A HA 0.605 4.924 4.320 -0.001 0.000 0.287 252 A C 0.614 178.125 177.584 -0.122 0.000 1.748 252 A CA 0.446 52.450 52.037 -0.055 0.000 1.397 252 A CB -0.699 18.295 19.000 -0.010 0.000 1.049 252 A HN 1.256 nan 8.150 nan 0.000 0.592 253 A N 4.392 127.140 122.820 -0.120 0.000 2.289 253 A HA 0.659 4.978 4.320 -0.001 0.000 0.298 253 A C -2.629 174.842 177.584 -0.189 0.000 1.208 253 A CA -1.765 50.184 52.037 -0.146 0.000 0.845 253 A CB 0.163 19.119 19.000 -0.073 0.000 1.125 253 A HN 0.495 nan 8.150 nan 0.000 0.517 254 P HA 0.211 nan 4.420 nan 0.000 0.267 254 P C -0.587 176.642 177.300 -0.117 0.000 1.205 254 P CA 0.176 63.152 63.100 -0.207 0.000 0.765 254 P CB 0.534 32.083 31.700 -0.253 0.000 0.828 255 R N 1.170 121.592 120.500 -0.131 0.000 2.778 255 R HA 0.539 4.879 4.340 -0.001 0.000 0.277 255 R C 0.270 176.469 176.300 -0.168 0.000 0.977 255 R CA -0.660 55.362 56.100 -0.130 0.000 0.950 255 R CB 0.777 30.985 30.300 -0.153 0.000 1.165 255 R HN 0.401 nan 8.270 nan 0.000 0.474 256 T N -2.461 112.031 114.554 -0.103 0.000 2.904 256 T HA 0.149 4.498 4.350 -0.001 0.000 0.290 256 T C 0.975 175.611 174.700 -0.106 0.000 1.018 256 T CA -0.582 61.471 62.100 -0.077 0.000 1.075 256 T CB 0.684 69.568 68.868 0.027 0.000 0.986 256 T HN 0.601 nan 8.240 nan 0.000 0.523 257 W N 1.771 123.068 121.300 -0.005 0.000 2.321 257 W HA -0.062 4.598 4.660 -0.001 0.000 0.306 257 W C 2.830 179.340 176.519 -0.016 0.000 1.217 257 W CA 1.366 58.699 57.345 -0.021 0.000 1.257 257 W CB -0.753 28.682 29.460 -0.043 0.000 1.145 257 W HN 0.957 nan 8.180 nan 0.000 0.509 258 A N 0.252 123.199 122.820 0.213 0.000 1.917 258 A HA -0.312 4.007 4.320 -0.001 0.000 0.219 258 A C 1.750 179.377 177.584 0.072 0.000 1.182 258 A CA 2.166 54.275 52.037 0.119 0.000 0.633 258 A CB -0.936 18.113 19.000 0.082 0.000 0.819 258 A HN 0.435 nan 8.150 nan 0.000 0.448 259 E N -0.436 119.787 120.200 0.038 0.000 2.160 259 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 259 E C 1.785 178.386 176.600 0.001 0.000 0.991 259 E CA 0.952 57.354 56.400 0.003 0.000 0.810 259 E CB -0.245 29.437 29.700 -0.029 0.000 0.742 259 E HN 0.645 nan 8.360 nan 0.000 0.466 260 L N 0.878 122.108 121.223 0.012 0.000 2.362 260 L HA -0.160 4.180 4.340 -0.001 0.000 0.219 260 L C 1.315 178.218 176.870 0.055 0.000 1.134 260 L CA 0.616 55.469 54.840 0.022 0.000 0.807 260 L CB -0.228 41.854 42.059 0.038 0.000 0.927 260 L HN 0.068 nan 8.230 nan 0.000 0.447 261 D N -0.563 119.877 120.400 0.066 0.000 2.347 261 D HA -0.079 4.561 4.640 -0.001 0.000 0.215 261 D C 0.632 176.948 176.300 0.027 0.000 0.976 261 D CA 0.602 54.633 54.000 0.052 0.000 0.884 261 D CB -0.158 40.673 40.800 0.052 0.000 0.915 261 D HN 0.128 nan 8.370 nan 0.000 0.526 262 D N 0.361 120.771 120.400 0.018 0.000 2.371 262 D HA 0.003 4.642 4.640 -0.001 0.000 0.256 262 D C -1.337 174.963 176.300 0.001 0.000 1.193 262 D CA -1.672 52.331 54.000 0.005 0.000 0.881 262 D CB 1.502 42.299 40.800 -0.004 0.000 1.143 262 D HN 0.009 nan 8.370 nan 0.000 0.473 263 P HA -0.072 nan 4.420 nan 0.000 0.217 263 P C 0.538 177.832 177.300 -0.010 0.000 1.151 263 P CA 0.609 63.707 63.100 -0.002 0.000 0.828 263 P CB 0.127 31.826 31.700 -0.001 0.000 0.788 264 A N -0.186 122.626 122.820 -0.013 0.000 2.310 264 A HA 0.134 4.454 4.320 -0.001 0.000 0.230 264 A C 0.785 178.353 177.584 -0.027 0.000 1.294 264 A CA -0.413 51.611 52.037 -0.021 0.000 0.898 264 A CB -1.624 17.363 19.000 -0.022 0.000 0.917 264 A HN 0.194 nan 8.150 nan 0.000 0.491 265 L N 1.404 122.612 121.223 -0.025 0.000 2.559 265 L HA 0.296 4.636 4.340 -0.001 0.000 0.274 265 L C 0.535 177.379 176.870 -0.043 0.000 1.205 265 L CA 0.465 55.285 54.840 -0.034 0.000 0.907 265 L CB 0.181 42.221 42.059 -0.031 0.000 1.153 265 L HN 0.606 nan 8.230 nan 0.000 0.490 266 R N 3.043 123.511 120.500 -0.053 0.000 2.905 266 R HA 0.591 4.931 4.340 -0.001 0.000 0.260 266 R C -0.985 175.271 176.300 -0.073 0.000 1.086 266 R CA -1.121 54.941 56.100 -0.063 0.000 0.978 266 R CB 0.653 30.911 30.300 -0.070 0.000 1.215 266 R HN 0.494 nan 8.270 nan 0.000 0.480 267 Q N 0.610 120.361 119.800 -0.082 0.000 2.492 267 Q HA 0.298 4.637 4.340 -0.001 0.000 0.238 267 Q C -0.287 175.656 176.000 -0.095 0.000 1.045 267 Q CA 0.022 55.772 55.803 -0.088 0.000 0.934 267 Q CB 0.620 29.305 28.738 -0.088 0.000 1.276 267 Q HN 0.461 nan 8.270 nan 0.000 0.521 268 L N 0.174 121.340 121.223 -0.094 0.000 2.354 268 L HA 0.465 4.804 4.340 -0.001 0.000 0.269 268 L C 0.030 176.827 176.870 -0.122 0.000 1.005 268 L CA -0.779 54.001 54.840 -0.100 0.000 0.819 268 L CB 2.013 44.026 42.059 -0.076 0.000 1.311 268 L HN 0.445 nan 8.230 nan 0.000 0.423 269 S N -0.591 115.013 115.700 -0.159 0.000 2.646 269 S HA 0.183 4.653 4.470 -0.001 0.000 0.276 269 S C 0.636 175.076 174.600 -0.267 0.000 1.222 269 S CA -0.616 57.452 58.200 -0.220 0.000 1.014 269 S CB 1.076 64.112 63.200 -0.272 0.000 0.991 269 S HN 0.644 nan 8.310 nan 0.000 0.533 270 Y N 1.863 121.939 120.300 -0.372 0.000 2.139 270 Y HA -0.281 4.269 4.550 -0.001 0.000 0.282 270 Y C 1.878 177.623 175.900 -0.259 0.000 1.179 270 Y CA 2.060 59.820 58.100 -0.567 0.000 1.161 270 Y CB -1.014 36.849 38.460 -0.995 0.000 0.970 270 Y HN 0.690 nan 8.280 nan 0.000 0.511 271 D N 0.377 120.257 120.400 -0.866 0.000 2.144 271 D HA -0.214 4.426 4.640 -0.001 0.000 0.199 271 D C 1.461 177.628 176.300 -0.221 0.000 0.984 271 D CA 1.818 55.493 54.000 -0.541 0.000 0.834 271 D CB -0.686 39.709 40.800 -0.676 0.000 0.955 271 D HN 0.719 nan 8.370 nan 0.000 0.465 272 E N 0.381 120.456 120.200 -0.209 0.000 2.072 272 E HA -0.060 4.289 4.350 -0.001 0.000 0.190 272 E C 2.464 179.044 176.600 -0.033 0.000 0.982 272 E CA 0.681 57.016 56.400 -0.108 0.000 0.803 272 E CB 0.049 29.681 29.700 -0.112 0.000 0.755 272 E HN 0.112 nan 8.360 nan 0.000 0.453 273 V N 1.623 121.538 119.914 0.001 0.000 2.343 273 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 273 V C 2.304 178.478 176.094 0.133 0.000 1.051 273 V CA 1.474 63.838 62.300 0.106 0.000 1.036 273 V CB -0.469 31.474 31.823 0.198 0.000 0.654 273 V HN 0.246 nan 8.190 nan 0.000 0.451 274 L N 0.546 121.853 121.223 0.141 0.000 2.042 274 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 274 L C 2.739 179.638 176.870 0.048 0.000 1.076 274 L CA 2.245 57.152 54.840 0.113 0.000 0.749 274 L CB -1.029 41.117 42.059 0.146 0.000 0.893 274 L HN 0.576 nan 8.230 nan 0.000 0.432 275 T N -3.253 111.313 114.554 0.021 0.000 2.995 275 T HA -0.104 4.246 4.350 -0.001 0.000 0.269 275 T C 1.946 176.654 174.700 0.013 0.000 1.091 275 T CA 0.540 62.644 62.100 0.006 0.000 1.128 275 T CB -0.157 68.702 68.868 -0.015 0.000 0.891 275 T HN 0.252 nan 8.240 nan 0.000 0.492 276 R N 0.466 120.981 120.500 0.026 0.000 2.057 276 R HA 0.257 4.596 4.340 -0.001 0.000 0.229 276 R C 2.464 178.791 176.300 0.045 0.000 1.136 276 R CA 1.158 57.279 56.100 0.035 0.000 0.952 276 R CB -0.534 29.794 30.300 0.047 0.000 0.848 276 R HN 0.318 nan 8.270 nan 0.000 0.430 277 I N 0.897 121.499 120.570 0.055 0.000 2.194 277 I HA -0.348 3.821 4.170 -0.001 0.000 0.246 277 I C 2.520 178.643 176.117 0.010 0.000 1.093 277 I CA 1.464 62.784 61.300 0.033 0.000 1.355 277 I CB -0.312 37.682 38.000 -0.010 0.000 1.046 277 I HN 0.251 nan 8.210 nan 0.000 0.413 278 A N 0.311 123.135 122.820 0.008 0.000 1.859 278 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 278 A C 2.440 180.030 177.584 0.009 0.000 1.198 278 A CA 2.022 54.060 52.037 0.003 0.000 0.629 278 A CB -0.691 18.312 19.000 0.005 0.000 0.830 278 A HN 0.354 nan 8.150 nan 0.000 0.446 279 R N -1.422 119.086 120.500 0.014 0.000 2.235 279 R HA -0.092 4.248 4.340 -0.001 0.000 0.213 279 R C 0.685 176.999 176.300 0.024 0.000 1.059 279 R CA 1.462 57.572 56.100 0.016 0.000 0.997 279 R CB -0.049 30.260 30.300 0.015 0.000 0.884 279 R HN 0.511 nan 8.270 nan 0.000 0.462 280 D N -1.585 118.834 120.400 0.031 0.000 2.455 280 D HA 0.196 4.835 4.640 -0.001 0.000 0.228 280 D C 0.664 176.993 176.300 0.048 0.000 1.070 280 D CA 1.046 55.073 54.000 0.045 0.000 0.881 280 D CB 0.962 41.797 40.800 0.058 0.000 1.087 280 D HN 0.327 nan 8.370 nan 0.000 0.498 281 G N 0.792 109.613 108.800 0.036 0.000 2.525 281 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.248 281 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.248 281 G C -0.595 174.338 174.900 0.054 0.000 1.238 281 G CA -0.065 45.052 45.100 0.029 0.000 0.926 281 G HN 0.248 nan 8.290 nan 0.000 0.574 282 D N 0.805 121.245 120.400 0.067 0.000 2.443 282 D HA 0.550 5.190 4.640 -0.001 0.000 0.221 282 D C 1.812 178.188 176.300 0.128 0.000 1.097 282 D CA -0.413 53.666 54.000 0.132 0.000 0.865 282 D CB 0.488 41.359 40.800 0.118 0.000 1.034 282 D HN 0.416 nan 8.370 nan 0.000 0.511 283 L N 2.911 124.219 121.223 0.141 0.000 2.191 283 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 283 L C 1.737 178.644 176.870 0.061 0.000 1.103 283 L CA 0.779 55.694 54.840 0.125 0.000 0.769 283 L CB -0.149 41.980 42.059 0.116 0.000 0.908 283 L HN 0.478 nan 8.230 nan 0.000 0.438 284 L N -0.504 120.691 121.223 -0.047 0.000 2.653 284 L HA 0.031 4.370 4.340 -0.001 0.000 0.232 284 L C 1.956 178.748 176.870 -0.129 0.000 1.169 284 L CA -0.027 54.611 54.840 -0.336 0.000 0.951 284 L CB -0.304 41.444 42.059 -0.519 0.000 1.181 284 L HN 0.275 nan 8.230 nan 0.000 0.460 285 E N 1.102 121.297 120.200 -0.008 0.000 2.171 285 E HA -0.222 4.128 4.350 -0.001 0.000 0.197 285 E C 2.019 178.612 176.600 -0.011 0.000 0.997 285 E CA 1.220 57.637 56.400 0.029 0.000 0.810 285 E CB 0.220 29.944 29.700 0.040 0.000 0.738 285 E HN 0.404 nan 8.360 nan 0.000 0.467 286 R N -0.155 120.301 120.500 -0.073 0.000 2.297 286 R HA -0.008 4.331 4.340 -0.001 0.000 0.197 286 R C 2.061 178.313 176.300 -0.081 0.000 0.943 286 R CA -0.084 56.005 56.100 -0.018 0.000 1.038 286 R CB 0.070 30.453 30.300 0.137 0.000 0.957 286 R HN 0.202 nan 8.270 nan 0.000 0.484 287 L N 0.756 121.832 121.223 -0.245 0.000 2.056 287 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 287 L C -0.018 176.856 176.870 0.006 0.000 1.078 287 L CA 1.915 56.646 54.840 -0.183 0.000 0.749 287 L CB 0.267 42.107 42.059 -0.366 0.000 0.901 287 L HN -0.039 nan 8.230 nan 0.000 0.433 288 D N -0.698 119.736 120.400 0.057 0.000 2.400 288 D HA 0.307 4.947 4.640 -0.001 0.000 0.272 288 D C 0.639 176.931 176.300 -0.013 0.000 1.220 288 D CA 0.431 54.452 54.000 0.034 0.000 0.897 288 D CB 1.460 42.285 40.800 0.042 0.000 1.134 288 D HN 0.231 nan 8.370 nan 0.000 0.507 289 A N 1.751 124.574 122.820 0.006 0.000 2.168 289 A HA -0.042 4.278 4.320 -0.001 0.000 0.215 289 A C 0.825 178.405 177.584 -0.006 0.000 1.152 289 A CA 0.878 52.916 52.037 0.001 0.000 0.716 289 A CB 0.108 19.121 19.000 0.022 0.000 0.794 289 A HN 0.473 nan 8.150 nan 0.000 0.465 290 D N -2.714 117.683 120.400 -0.005 0.000 2.801 290 D HA 0.551 5.191 4.640 -0.001 0.000 0.277 290 D C 0.137 176.433 176.300 -0.007 0.000 1.125 290 D CA -0.150 53.849 54.000 -0.000 0.000 1.102 290 D CB 0.516 41.326 40.800 0.016 0.000 1.400 290 D HN 0.972 nan 8.370 nan 0.000 0.601 291 A N -0.010 122.814 122.820 0.007 0.000 2.490 291 A HA -0.022 4.298 4.320 -0.001 0.000 0.684 291 A C -2.259 175.323 177.584 -0.003 0.000 0.174 291 A CA -0.231 51.813 52.037 0.012 0.000 0.057 291 A CB -2.581 16.431 19.000 0.020 0.000 3.963 291 A HN 0.706 nan 8.150 nan 0.000 0.547 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 292 P CB 0.000 31.709 31.700 0.014 0.000 0.726