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 3m9u_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLINARLIAF EDQWVPALNA PLKQAILADS QDAQLAAAMT YSVLAGGKRL DATA SEQUENCE RPLLTVATMQ SLGVTFVPER HWRPVMALEL LHTYSLIHDD LPAMDNDALR DATA SEQUENCE RGEPTNHVKF GAGMATLAGD GLLTLAFQWL TATDLPATMQ AALVQALATA DATA SEQUENCE AGPSGMVAGQ AKDIQSEHVN LPLSQLRVLH KEKTGALLHY AVQAGLILGQ DATA SEQUENCE APEAQWPAYL QFADAFGLAF QIYDDILDVV SSXXXXXXXX XXXXXXAKNT DATA SEQUENCE YPGKLGLIGA NQALIDTIHS GQAALQGLPT STQRDDLAAF FSYFDTER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 L N 2.540 123.770 121.223 0.010 0.000 2.109 2 L HA 0.362 4.702 4.340 0.000 0.000 0.207 2 L C 2.055 178.927 176.870 0.002 0.000 1.086 2 L CA 1.512 56.356 54.840 0.006 0.000 0.760 2 L CB -0.479 41.584 42.059 0.006 0.000 0.910 2 L HN 0.470 nan 8.230 nan 0.000 0.437 3 I N -1.066 119.508 120.570 0.008 0.000 2.500 3 I HA -0.221 3.949 4.170 0.000 0.000 0.252 3 I C 2.134 178.246 176.117 -0.008 0.000 1.142 3 I CA 0.934 62.236 61.300 0.003 0.000 1.451 3 I CB -0.283 37.733 38.000 0.026 0.000 1.093 3 I HN 0.333 nan 8.210 nan 0.000 0.430 4 N N 0.800 119.501 118.700 0.002 0.000 2.120 4 N HA -0.172 4.568 4.740 0.000 0.000 0.188 4 N C 1.978 177.478 175.510 -0.016 0.000 1.024 4 N CA 1.200 54.246 53.050 -0.008 0.000 0.852 4 N CB -0.000 38.489 38.487 0.004 0.000 1.003 4 N HN 0.319 nan 8.380 nan 0.000 0.424 5 A N 0.964 123.780 122.820 -0.007 0.000 1.902 5 A HA -0.178 4.142 4.320 0.000 0.000 0.217 5 A C 2.094 179.677 177.584 -0.003 0.000 1.181 5 A CA 1.292 53.327 52.037 -0.003 0.000 0.623 5 A CB -0.629 18.372 19.000 0.001 0.000 0.818 5 A HN 0.332 nan 8.150 nan 0.000 0.443 6 R N -0.884 119.608 120.500 -0.012 0.000 2.081 6 R HA -0.131 4.209 4.340 0.000 0.000 0.235 6 R C 2.018 178.302 176.300 -0.027 0.000 1.131 6 R CA 1.738 57.829 56.100 -0.016 0.000 0.960 6 R CB -0.374 29.901 30.300 -0.041 0.000 0.856 6 R HN 0.442 nan 8.270 nan 0.000 0.436 7 L N 0.633 121.808 121.223 -0.080 0.000 2.072 7 L HA -0.083 4.257 4.340 0.000 0.000 0.205 7 L C 1.953 178.809 176.870 -0.023 0.000 1.079 7 L CA 1.474 56.230 54.840 -0.141 0.000 0.752 7 L CB -0.246 41.678 42.059 -0.225 0.000 0.906 7 L HN 0.194 nan 8.230 nan 0.000 0.436 8 I N 0.098 120.661 120.570 -0.012 0.000 2.315 8 I HA -0.206 3.965 4.170 0.000 0.000 0.248 8 I C 2.664 178.801 176.117 0.033 0.000 1.117 8 I CA 1.339 62.644 61.300 0.009 0.000 1.404 8 I CB -1.936 36.062 38.000 -0.003 0.000 1.071 8 I HN 0.347 nan 8.210 nan 0.000 0.419 9 A N 0.715 123.563 122.820 0.046 0.000 1.902 9 A HA -0.256 4.064 4.320 0.000 0.000 0.217 9 A C 2.300 179.954 177.584 0.115 0.000 1.181 9 A CA 1.341 53.414 52.037 0.060 0.000 0.623 9 A CB -1.068 17.967 19.000 0.058 0.000 0.818 9 A HN 0.360 nan 8.150 nan 0.000 0.443 10 F N 1.007 120.962 119.950 0.008 0.000 2.102 10 F HA -0.167 4.360 4.527 0.000 0.000 0.298 10 F C 2.240 178.121 175.800 0.136 0.000 1.105 10 F CA 2.232 60.284 58.000 0.086 0.000 1.239 10 F CB -0.265 38.711 39.000 -0.041 0.000 0.991 10 F HN 0.373 nan 8.300 nan 0.000 0.474 11 E N -0.472 119.778 120.200 0.084 0.000 2.110 11 E HA -0.259 4.091 4.350 0.000 0.000 0.193 11 E C 1.765 178.356 176.600 -0.015 0.000 0.988 11 E CA 1.433 57.845 56.400 0.020 0.000 0.804 11 E CB -0.351 29.383 29.700 0.058 0.000 0.745 11 E HN 0.466 nan 8.360 nan 0.000 0.458 12 D N 0.506 120.899 120.400 -0.012 0.000 2.144 12 D HA -0.192 4.448 4.640 0.000 0.000 0.199 12 D C 2.014 178.260 176.300 -0.091 0.000 0.984 12 D CA 1.078 55.057 54.000 -0.035 0.000 0.834 12 D CB 0.119 40.906 40.800 -0.023 0.000 0.955 12 D HN 0.092 nan 8.370 nan 0.000 0.465 13 Q N -1.337 118.380 119.800 -0.138 0.000 2.062 13 Q HA -0.098 4.242 4.340 0.000 0.000 0.196 13 Q C 1.654 177.395 176.000 -0.432 0.000 0.967 13 Q CA 1.096 56.718 55.803 -0.300 0.000 0.832 13 Q CB -0.145 28.379 28.738 -0.357 0.000 0.899 13 Q HN 0.421 nan 8.270 nan 0.000 0.442 14 W N -0.487 120.598 121.300 -0.359 0.000 2.539 14 W HA 0.014 4.675 4.660 0.000 0.000 0.281 14 W C 2.099 178.480 176.519 -0.231 0.000 1.220 14 W CA 0.180 57.287 57.345 -0.396 0.000 1.332 14 W CB -0.075 28.952 29.460 -0.722 0.000 1.095 14 W HN -0.031 nan 8.180 nan 0.000 0.571 15 V N 1.638 121.570 119.914 0.029 0.000 2.255 15 V HA -0.266 3.854 4.120 0.000 0.000 0.247 15 V C -0.488 175.630 176.094 0.040 0.000 1.051 15 V CA 2.039 64.368 62.300 0.049 0.000 1.018 15 V CB -2.111 29.740 31.823 0.047 0.000 0.641 15 V HN -0.016 nan 8.190 nan 0.000 0.445 16 P HA -0.109 nan 4.420 nan 0.000 0.218 16 P C 1.643 178.930 177.300 -0.023 0.000 1.149 16 P CA 1.871 64.961 63.100 -0.018 0.000 0.817 16 P CB -0.138 31.528 31.700 -0.057 0.000 0.785 17 A N -0.542 122.231 122.820 -0.078 0.000 1.898 17 A HA -0.140 4.180 4.320 0.000 0.000 0.216 17 A C 2.177 179.827 177.584 0.109 0.000 1.181 17 A CA 1.362 53.346 52.037 -0.089 0.000 0.620 17 A CB -1.606 17.202 19.000 -0.320 0.000 0.819 17 A HN 0.115 nan 8.150 nan 0.000 0.442 18 L N -0.380 120.971 121.223 0.212 0.000 2.093 18 L HA -0.148 4.192 4.340 0.000 0.000 0.208 18 L C 2.122 179.288 176.870 0.494 0.000 1.085 18 L CA 1.002 56.102 54.840 0.433 0.000 0.755 18 L CB -0.527 41.695 42.059 0.272 0.000 0.904 18 L HN 0.333 nan 8.230 nan 0.000 0.435 19 N N 0.195 119.055 118.700 0.266 0.000 2.300 19 N HA -0.056 4.684 4.740 0.000 0.000 0.179 19 N C 1.918 177.536 175.510 0.181 0.000 1.016 19 N CA 1.202 54.391 53.050 0.232 0.000 0.876 19 N CB -0.191 38.378 38.487 0.136 0.000 0.979 19 N HN 0.248 nan 8.380 nan 0.000 0.432 20 A N 1.634 124.503 122.820 0.082 0.000 1.892 20 A HA -0.111 4.209 4.320 0.000 0.000 0.218 20 A C -0.407 177.121 177.584 -0.093 0.000 1.188 20 A CA 1.475 53.500 52.037 -0.020 0.000 0.631 20 A CB -1.509 17.445 19.000 -0.076 0.000 0.822 20 A HN 0.271 nan 8.150 nan 0.000 0.447 21 P HA 0.166 nan 4.420 nan 0.000 0.255 21 P C 1.123 178.322 177.300 -0.167 0.000 1.248 21 P CA 0.015 62.826 63.100 -0.481 0.000 0.807 21 P CB 0.065 30.973 31.700 -1.321 0.000 1.150 22 L N 0.055 121.401 121.223 0.204 0.000 1.994 22 L HA -0.192 4.148 4.340 0.000 0.000 0.208 22 L C 2.575 179.636 176.870 0.318 0.000 1.071 22 L CA 1.743 56.865 54.840 0.470 0.000 0.745 22 L CB -0.636 41.682 42.059 0.431 0.000 0.892 22 L HN -0.037 nan 8.230 nan 0.000 0.431 23 K N -0.187 120.324 120.400 0.186 0.000 2.032 23 K HA -0.281 4.039 4.320 0.000 0.000 0.209 23 K C 2.219 178.897 176.600 0.131 0.000 1.048 23 K CA 1.785 58.160 56.287 0.147 0.000 0.927 23 K CB -0.106 32.454 32.500 0.101 0.000 0.712 23 K HN 0.260 nan 8.250 nan 0.000 0.441 24 Q N -0.128 119.721 119.800 0.081 0.000 2.084 24 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 24 Q C 1.877 177.932 176.000 0.093 0.000 0.978 24 Q CA 1.630 57.463 55.803 0.050 0.000 0.844 24 Q CB -0.181 28.544 28.738 -0.022 0.000 0.898 24 Q HN 0.419 nan 8.270 nan 0.000 0.426 25 A N 0.769 123.672 122.820 0.138 0.000 1.898 25 A HA -0.144 4.176 4.320 0.000 0.000 0.216 25 A C 2.004 179.842 177.584 0.424 0.000 1.181 25 A CA 1.306 53.491 52.037 0.246 0.000 0.620 25 A CB -0.615 18.548 19.000 0.271 0.000 0.819 25 A HN 0.478 nan 8.150 nan 0.000 0.442 26 I N -0.930 119.905 120.570 0.442 0.000 2.202 26 I HA -0.211 3.959 4.170 0.000 0.000 0.242 26 I C 2.423 178.659 176.117 0.197 0.000 1.091 26 I CA 1.067 62.562 61.300 0.326 0.000 1.368 26 I CB -0.266 37.867 38.000 0.223 0.000 1.058 26 I HN 0.359 nan 8.210 nan 0.000 0.410 27 L N 1.322 122.640 121.223 0.159 0.000 2.017 27 L HA -0.162 4.178 4.340 0.000 0.000 0.208 27 L C 2.600 179.533 176.870 0.104 0.000 1.073 27 L CA 2.157 57.062 54.840 0.108 0.000 0.745 27 L CB -0.926 41.185 42.059 0.086 0.000 0.894 27 L HN 0.205 nan 8.230 nan 0.000 0.432 28 A N -1.119 121.771 122.820 0.116 0.000 1.948 28 A HA -0.225 4.095 4.320 0.000 0.000 0.220 28 A C 1.738 179.393 177.584 0.119 0.000 1.177 28 A CA 2.080 54.177 52.037 0.101 0.000 0.636 28 A CB -0.680 18.375 19.000 0.091 0.000 0.815 28 A HN 0.564 nan 8.150 nan 0.000 0.449 29 D N -0.419 120.084 120.400 0.171 0.000 2.342 29 D HA 0.207 4.847 4.640 0.000 0.000 0.221 29 D C -0.228 176.140 176.300 0.114 0.000 1.101 29 D CA 0.244 54.351 54.000 0.178 0.000 0.837 29 D CB 0.367 41.355 40.800 0.314 0.000 0.938 29 D HN 0.255 nan 8.370 nan 0.000 0.508 30 S N 0.129 115.882 115.700 0.089 0.000 2.568 30 S HA 0.365 4.835 4.470 0.000 0.000 0.302 30 S C 0.550 175.177 174.600 0.045 0.000 1.082 30 S CA -0.652 57.581 58.200 0.054 0.000 1.009 30 S CB 2.466 65.693 63.200 0.045 0.000 1.069 30 S HN -0.074 nan 8.310 nan 0.000 0.500 31 Q N 1.256 121.076 119.800 0.032 0.000 2.110 31 Q HA 0.301 4.641 4.340 0.000 0.000 0.232 31 Q C -1.248 174.766 176.000 0.023 0.000 0.810 31 Q CA 0.038 55.858 55.803 0.028 0.000 1.083 31 Q CB 0.689 29.442 28.738 0.026 0.000 1.193 31 Q HN 0.725 nan 8.270 nan 0.000 0.471 32 D N -1.038 119.374 120.400 0.020 0.000 2.936 32 D HA 0.477 5.117 4.640 0.000 0.000 0.238 32 D C 0.521 176.833 176.300 0.019 0.000 1.248 32 D CA -0.151 53.860 54.000 0.018 0.000 0.903 32 D CB 1.391 42.197 40.800 0.011 0.000 1.544 32 D HN -0.017 nan 8.370 nan 0.000 0.543 33 A N 3.087 125.923 122.820 0.027 0.000 1.877 33 A HA -0.211 4.109 4.320 0.000 0.000 0.216 33 A C 1.881 179.486 177.584 0.035 0.000 1.186 33 A CA 1.652 53.710 52.037 0.035 0.000 0.620 33 A CB -0.562 18.463 19.000 0.041 0.000 0.822 33 A HN 0.612 nan 8.150 nan 0.000 0.443 34 Q N -0.875 118.946 119.800 0.035 0.000 2.119 34 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 34 Q C 1.870 177.841 176.000 -0.048 0.000 0.972 34 Q CA 1.535 57.362 55.803 0.040 0.000 0.847 34 Q CB -0.414 28.364 28.738 0.066 0.000 0.903 34 Q HN 0.553 nan 8.270 nan 0.000 0.433 35 L N -0.087 121.109 121.223 -0.046 0.000 2.056 35 L HA 0.005 4.345 4.340 0.000 0.000 0.207 35 L C 2.031 178.844 176.870 -0.096 0.000 1.078 35 L CA 2.138 56.927 54.840 -0.085 0.000 0.749 35 L CB -0.991 41.044 42.059 -0.041 0.000 0.901 35 L HN 0.212 nan 8.230 nan 0.000 0.433 36 A N -0.376 122.420 122.820 -0.039 0.000 1.902 36 A HA -0.127 4.193 4.320 0.000 0.000 0.217 36 A C 2.457 180.028 177.584 -0.022 0.000 1.181 36 A CA 1.884 53.914 52.037 -0.012 0.000 0.623 36 A CB -1.212 17.805 19.000 0.028 0.000 0.818 36 A HN 0.589 nan 8.150 nan 0.000 0.443 37 A N -0.103 122.702 122.820 -0.025 0.000 1.877 37 A HA 0.138 4.458 4.320 0.000 0.000 0.216 37 A C 2.533 180.015 177.584 -0.170 0.000 1.186 37 A CA 2.215 54.260 52.037 0.013 0.000 0.620 37 A CB -1.106 17.972 19.000 0.131 0.000 0.822 37 A HN 1.108 nan 8.150 nan 0.000 0.443 38 A N -0.646 121.782 122.820 -0.653 0.000 1.908 38 A HA -0.149 4.171 4.320 0.000 0.000 0.218 38 A C 2.287 179.661 177.584 -0.351 0.000 1.181 38 A CA 1.920 53.260 52.037 -1.161 0.000 0.627 38 A CB -0.533 17.755 19.000 -1.187 0.000 0.818 38 A HN 0.550 nan 8.150 nan 0.000 0.445 39 M N -1.176 118.312 119.600 -0.187 0.000 2.156 39 M HA -0.101 4.379 4.480 0.000 0.000 0.264 39 M C 2.222 178.524 176.300 0.002 0.000 1.067 39 M CA 1.880 57.138 55.300 -0.070 0.000 1.131 39 M CB -0.634 31.926 32.600 -0.068 0.000 1.368 39 M HN 0.411 nan 8.290 nan 0.000 0.416 40 T N -0.320 114.254 114.554 0.034 0.000 2.821 40 T HA -0.180 4.170 4.350 0.000 0.000 0.267 40 T C 1.521 176.301 174.700 0.133 0.000 1.046 40 T CA 1.134 63.290 62.100 0.092 0.000 1.139 40 T CB -0.464 68.470 68.868 0.111 0.000 0.871 40 T HN 0.357 nan 8.240 nan 0.000 0.454 41 Y N 2.229 122.568 120.300 0.065 0.000 2.114 41 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 41 Y C 2.614 178.582 175.900 0.113 0.000 1.165 41 Y CA 1.622 59.808 58.100 0.145 0.000 1.148 41 Y CB -0.546 38.110 38.460 0.326 0.000 0.972 41 Y HN 0.110 nan 8.280 nan 0.000 0.504 42 S N -1.017 114.710 115.700 0.045 0.000 2.395 42 S HA -0.110 4.360 4.470 0.000 0.000 0.225 42 S C 2.107 176.674 174.600 -0.056 0.000 1.027 42 S CA 1.012 59.179 58.200 -0.055 0.000 0.965 42 S CB -0.436 62.800 63.200 0.061 0.000 0.812 42 S HN 0.314 nan 8.310 nan 0.000 0.482 43 V N 1.970 121.880 119.914 -0.006 0.000 2.343 43 V HA -0.049 4.071 4.120 0.000 0.000 0.247 43 V C 1.564 177.675 176.094 0.027 0.000 1.051 43 V CA 1.356 63.669 62.300 0.022 0.000 1.036 43 V CB -0.524 31.330 31.823 0.052 0.000 0.654 43 V HN 0.443 nan 8.190 nan 0.000 0.451 44 L N 0.542 121.772 121.223 0.011 0.000 2.715 44 L HA 0.269 4.609 4.340 0.000 0.000 0.238 44 L C 1.422 178.259 176.870 -0.054 0.000 1.212 44 L CA 0.094 54.942 54.840 0.013 0.000 1.017 44 L CB -0.361 41.727 42.059 0.048 0.000 1.269 44 L HN 0.265 nan 8.230 nan 0.000 0.452 45 A N -0.025 122.734 122.820 -0.102 0.000 2.734 45 A HA 0.455 4.775 4.320 0.000 0.000 0.279 45 A C 1.542 179.101 177.584 -0.041 0.000 1.386 45 A CA 0.350 52.302 52.037 -0.143 0.000 0.987 45 A CB -0.586 18.271 19.000 -0.238 0.000 1.041 45 A HN 0.533 nan 8.150 nan 0.000 0.569 46 G N -0.819 107.982 108.800 0.001 0.000 2.198 46 G HA2 -0.067 3.893 3.960 0.000 0.000 0.260 46 G HA3 -0.067 3.893 3.960 0.000 0.000 0.260 46 G C 0.711 175.650 174.900 0.064 0.000 1.025 46 G CA 0.274 45.394 45.100 0.033 0.000 0.769 46 G HN 1.475 nan 8.290 nan 0.000 0.507 47 G N -0.607 108.242 108.800 0.081 0.000 2.554 47 G HA2 0.424 4.384 3.960 0.000 0.000 0.238 47 G HA3 0.424 4.384 3.960 0.000 0.000 0.238 47 G C 0.953 175.929 174.900 0.127 0.000 1.259 47 G CA 0.045 45.220 45.100 0.125 0.000 0.843 47 G HN 0.231 nan 8.290 nan 0.000 0.582 48 K N 0.979 121.474 120.400 0.158 0.000 2.439 48 K HA -0.031 4.289 4.320 0.000 0.000 0.197 48 K C 0.938 177.620 176.600 0.136 0.000 1.041 48 K CA 0.046 56.433 56.287 0.168 0.000 0.970 48 K CB 0.014 32.674 32.500 0.267 0.000 0.773 48 K HN 0.567 nan 8.250 nan 0.000 0.479 49 R N -0.119 120.441 120.500 0.100 0.000 3.758 49 R HA -0.188 4.152 4.340 0.000 0.000 0.299 49 R C 1.175 177.485 176.300 0.015 0.000 1.182 49 R CA 0.549 56.681 56.100 0.053 0.000 0.809 49 R CB -2.798 27.545 30.300 0.072 0.000 1.249 49 R HN 0.262 nan 8.270 nan 0.000 0.497 50 L N 0.940 122.159 121.223 -0.006 0.000 2.043 50 L HA -0.194 4.146 4.340 0.000 0.000 0.212 50 L C 2.453 179.225 176.870 -0.164 0.000 1.075 50 L CA 2.292 57.090 54.840 -0.070 0.000 0.752 50 L CB -0.190 41.742 42.059 -0.212 0.000 0.891 50 L HN 0.282 nan 8.230 nan 0.000 0.432 51 R N -0.073 120.294 120.500 -0.222 0.000 2.070 51 R HA -0.087 4.253 4.340 0.000 0.000 0.233 51 R C -0.346 175.847 176.300 -0.180 0.000 1.137 51 R CA 1.864 57.822 56.100 -0.237 0.000 0.945 51 R CB -1.942 28.215 30.300 -0.238 0.000 0.845 51 R HN 0.447 nan 8.270 nan 0.000 0.430 52 P HA -0.122 nan 4.420 nan 0.000 0.221 52 P C 1.198 178.424 177.300 -0.122 0.000 1.150 52 P CA 1.205 64.242 63.100 -0.106 0.000 0.800 52 P CB -0.027 31.636 31.700 -0.062 0.000 0.787 53 L N -1.322 119.866 121.223 -0.059 0.000 2.042 53 L HA -0.185 4.155 4.340 0.000 0.000 0.210 53 L C 2.560 179.439 176.870 0.014 0.000 1.076 53 L CA 1.076 55.958 54.840 0.069 0.000 0.749 53 L CB -1.100 41.124 42.059 0.276 0.000 0.893 53 L HN -0.063 nan 8.230 nan 0.000 0.432 54 L N -0.603 120.443 121.223 -0.295 0.000 2.046 54 L HA -0.211 4.129 4.340 0.000 0.000 0.208 54 L C 2.608 179.199 176.870 -0.465 0.000 1.077 54 L CA 1.995 56.429 54.840 -0.677 0.000 0.747 54 L CB -0.913 40.710 42.059 -0.726 0.000 0.896 54 L HN 0.210 nan 8.230 nan 0.000 0.432 55 T N -1.449 112.897 114.554 -0.347 0.000 2.708 55 T HA -0.173 4.177 4.350 0.000 0.000 0.266 55 T C 1.987 176.509 174.700 -0.297 0.000 1.037 55 T CA 1.616 63.522 62.100 -0.324 0.000 1.146 55 T CB -0.363 68.352 68.868 -0.255 0.000 0.865 55 T HN 0.104 nan 8.240 nan 0.000 0.435 56 V N 1.742 121.489 119.914 -0.278 0.000 2.343 56 V HA -0.155 3.965 4.120 0.000 0.000 0.247 56 V C 2.909 178.836 176.094 -0.278 0.000 1.051 56 V CA 1.668 63.753 62.300 -0.359 0.000 1.036 56 V CB -1.240 30.140 31.823 -0.739 0.000 0.654 56 V HN 0.536 nan 8.190 nan 0.000 0.451 57 A N -0.289 122.412 122.820 -0.199 0.000 1.933 57 A HA -0.216 4.104 4.320 0.000 0.000 0.218 57 A C 2.393 179.798 177.584 -0.298 0.000 1.175 57 A CA 2.447 54.301 52.037 -0.304 0.000 0.628 57 A CB -0.913 17.886 19.000 -0.334 0.000 0.814 57 A HN 0.509 nan 8.150 nan 0.000 0.444 58 T N 0.090 114.444 114.554 -0.334 0.000 2.708 58 T HA -0.153 4.197 4.350 0.000 0.000 0.266 58 T C 1.963 176.471 174.700 -0.320 0.000 1.037 58 T CA 1.773 63.666 62.100 -0.345 0.000 1.146 58 T CB -0.324 68.272 68.868 -0.454 0.000 0.865 58 T HN 0.455 nan 8.240 nan 0.000 0.435 59 M N 0.947 120.370 119.600 -0.295 0.000 2.080 59 M HA -0.160 4.320 4.480 0.000 0.000 0.260 59 M C 2.672 178.876 176.300 -0.161 0.000 1.068 59 M CA 1.531 56.687 55.300 -0.239 0.000 1.109 59 M CB -0.431 32.036 32.600 -0.222 0.000 1.342 59 M HN 0.159 nan 8.290 nan 0.000 0.405 60 Q N -0.080 119.635 119.800 -0.141 0.000 2.124 60 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 60 Q C 2.232 178.190 176.000 -0.072 0.000 0.977 60 Q CA 2.034 57.794 55.803 -0.072 0.000 0.850 60 Q CB -0.773 27.936 28.738 -0.049 0.000 0.901 60 Q HN 0.672 nan 8.270 nan 0.000 0.429 61 S N 0.372 116.009 115.700 -0.105 0.000 2.442 61 S HA -0.067 4.403 4.470 0.000 0.000 0.236 61 S C 1.813 176.399 174.600 -0.024 0.000 1.007 61 S CA 0.675 58.837 58.200 -0.062 0.000 0.965 61 S CB -0.314 62.862 63.200 -0.039 0.000 0.773 61 S HN 0.321 nan 8.310 nan 0.000 0.504 62 L N 0.956 122.141 121.223 -0.063 0.000 2.611 62 L HA 0.364 4.704 4.340 0.000 0.000 0.229 62 L C 1.692 178.542 176.870 -0.034 0.000 1.137 62 L CA 0.252 55.059 54.840 -0.054 0.000 0.901 62 L CB -0.465 41.514 42.059 -0.132 0.000 1.098 62 L HN 0.554 nan 8.230 nan 0.000 0.456 63 G N 0.461 109.246 108.800 -0.024 0.000 2.160 63 G HA2 -0.242 3.718 3.960 0.000 0.000 0.251 63 G HA3 -0.242 3.718 3.960 0.000 0.000 0.251 63 G C 0.052 174.954 174.900 0.005 0.000 1.008 63 G CA 0.090 45.189 45.100 -0.002 0.000 0.724 63 G HN 0.134 nan 8.290 nan 0.000 0.514 64 V N 1.457 121.363 119.914 -0.014 0.000 2.370 64 V HA 0.498 4.618 4.120 0.000 0.000 0.279 64 V C 0.867 176.979 176.094 0.029 0.000 1.029 64 V CA -0.118 62.179 62.300 -0.005 0.000 0.870 64 V CB 1.555 33.346 31.823 -0.053 0.000 0.984 64 V HN 0.329 nan 8.190 nan 0.000 0.451 65 T N 5.824 120.428 114.554 0.085 0.000 2.851 65 T HA 0.241 4.591 4.350 0.000 0.000 0.298 65 T C -0.228 174.608 174.700 0.227 0.000 0.977 65 T CA 0.053 62.250 62.100 0.162 0.000 1.126 65 T CB 0.124 69.086 68.868 0.156 0.000 0.916 65 T HN 0.439 nan 8.240 nan 0.000 0.529 66 F N 4.670 124.705 119.950 0.141 0.000 2.533 66 F HA 0.334 4.861 4.527 0.000 0.000 0.378 66 F C -0.234 175.777 175.800 0.351 0.000 1.070 66 F CA -0.397 57.746 58.000 0.238 0.000 1.172 66 F CB 0.313 39.487 39.000 0.289 0.000 1.085 66 F HN 0.221 nan 8.300 nan 0.000 0.552 67 V N 10.028 130.019 119.914 0.128 0.000 2.334 67 V HA 0.187 4.307 4.120 0.000 0.000 0.281 67 V C -1.606 174.270 176.094 -0.362 0.000 1.016 67 V CA -1.367 60.886 62.300 -0.079 0.000 0.832 67 V CB 1.245 32.995 31.823 -0.121 0.000 0.999 67 V HN 0.652 nan 8.190 nan 0.000 0.439 68 P HA -0.154 nan 4.420 nan 0.000 0.215 68 P C 1.258 178.491 177.300 -0.113 0.000 1.157 68 P CA 1.209 64.250 63.100 -0.099 0.000 0.874 68 P CB 0.420 32.168 31.700 0.081 0.000 0.790 69 E N -0.962 119.160 120.200 -0.130 0.000 2.265 69 E HA -0.125 4.225 4.350 0.000 0.000 0.196 69 E C 2.053 178.551 176.600 -0.169 0.000 0.996 69 E CA 0.964 57.289 56.400 -0.125 0.000 0.832 69 E CB -0.363 29.271 29.700 -0.110 0.000 0.756 69 E HN 0.284 nan 8.360 nan 0.000 0.491 70 R N -1.154 119.166 120.500 -0.300 0.000 2.146 70 R HA 0.160 4.500 4.340 0.000 0.000 0.206 70 R C 1.302 177.361 176.300 -0.402 0.000 1.049 70 R CA 0.795 56.646 56.100 -0.414 0.000 1.029 70 R CB 0.093 29.996 30.300 -0.662 0.000 0.949 70 R HN 0.354 nan 8.270 nan 0.000 0.471 71 H N -2.123 116.769 119.070 -0.296 0.000 2.729 71 H HA 0.003 4.559 4.556 0.000 0.000 0.263 71 H C 1.370 176.607 175.328 -0.153 0.000 0.961 71 H CA -0.106 55.749 56.048 -0.322 0.000 1.217 71 H CB 0.251 29.639 29.762 -0.624 0.000 1.447 71 H HN 0.167 nan 8.280 nan 0.000 0.496 72 W N 2.532 123.741 121.300 -0.151 0.000 2.333 72 W HA -0.163 4.497 4.660 0.000 0.000 0.316 72 W C 2.082 178.630 176.519 0.048 0.000 1.215 72 W CA 1.610 59.044 57.345 0.147 0.000 1.278 72 W CB -0.004 29.537 29.460 0.136 0.000 1.154 72 W HN -0.073 nan 8.180 nan 0.000 0.486 73 R N -0.384 120.089 120.500 -0.044 0.000 2.070 73 R HA -0.161 4.179 4.340 0.000 0.000 0.233 73 R C -0.309 175.933 176.300 -0.097 0.000 1.137 73 R CA 2.338 58.218 56.100 -0.367 0.000 0.945 73 R CB -1.824 28.253 30.300 -0.371 0.000 0.845 73 R HN 0.175 nan 8.270 nan 0.000 0.430 74 P HA -0.102 nan 4.420 nan 0.000 0.217 74 P C 1.284 178.607 177.300 0.038 0.000 1.150 74 P CA 1.033 64.167 63.100 0.056 0.000 0.832 74 P CB 0.100 31.844 31.700 0.072 0.000 0.787 75 V N -0.871 119.052 119.914 0.015 0.000 2.343 75 V HA -0.210 3.910 4.120 0.000 0.000 0.247 75 V C 2.191 178.244 176.094 -0.069 0.000 1.051 75 V CA 1.625 63.927 62.300 0.003 0.000 1.036 75 V CB -1.008 30.884 31.823 0.115 0.000 0.654 75 V HN 0.121 nan 8.190 nan 0.000 0.451 76 M N -0.451 119.021 119.600 -0.214 0.000 2.562 76 M HA 0.108 4.588 4.480 0.000 0.000 0.257 76 M C 2.289 178.596 176.300 0.012 0.000 1.099 76 M CA 1.141 56.327 55.300 -0.191 0.000 1.099 76 M CB -1.377 30.890 32.600 -0.556 0.000 1.427 76 M HN 0.390 nan 8.290 nan 0.000 0.489 77 A N 0.713 123.580 122.820 0.078 0.000 1.948 77 A HA -0.194 4.126 4.320 0.000 0.000 0.220 77 A C 2.172 179.680 177.584 -0.127 0.000 1.177 77 A CA 1.455 53.476 52.037 -0.027 0.000 0.636 77 A CB -0.842 18.138 19.000 -0.032 0.000 0.815 77 A HN 0.432 nan 8.150 nan 0.000 0.449 78 L N -0.272 120.923 121.223 -0.047 0.000 2.083 78 L HA -0.129 4.211 4.340 0.000 0.000 0.209 78 L C 2.177 179.040 176.870 -0.012 0.000 1.083 78 L CA 2.735 57.559 54.840 -0.025 0.000 0.752 78 L CB -0.623 41.491 42.059 0.092 0.000 0.899 78 L HN 0.472 nan 8.230 nan 0.000 0.433 79 E N -0.615 119.581 120.200 -0.007 0.000 2.107 79 E HA -0.150 4.200 4.350 0.000 0.000 0.191 79 E C 2.143 178.755 176.600 0.020 0.000 0.982 79 E CA 1.225 57.648 56.400 0.039 0.000 0.809 79 E CB -0.304 29.420 29.700 0.040 0.000 0.756 79 E HN 0.565 nan 8.360 nan 0.000 0.459 80 L N 0.062 121.235 121.223 -0.083 0.000 2.046 80 L HA -0.167 4.173 4.340 0.000 0.000 0.208 80 L C 2.598 179.426 176.870 -0.070 0.000 1.077 80 L CA 1.189 55.934 54.840 -0.158 0.000 0.747 80 L CB -0.536 41.289 42.059 -0.389 0.000 0.896 80 L HN 0.253 nan 8.230 nan 0.000 0.432 81 L N -0.765 120.424 121.223 -0.056 0.000 2.056 81 L HA -0.251 4.089 4.340 0.000 0.000 0.207 81 L C 2.728 179.669 176.870 0.118 0.000 1.078 81 L CA 1.286 56.176 54.840 0.084 0.000 0.749 81 L CB -0.314 41.724 42.059 -0.035 0.000 0.901 81 L HN 0.287 nan 8.230 nan 0.000 0.433 82 H N -0.588 118.461 119.070 -0.035 0.000 2.319 82 H HA -0.207 4.349 4.556 0.000 0.000 0.297 82 H C 1.988 177.272 175.328 -0.074 0.000 1.097 82 H CA 2.504 58.514 56.048 -0.063 0.000 1.285 82 H CB -0.360 29.373 29.762 -0.048 0.000 1.368 82 H HN 0.284 nan 8.280 nan 0.000 0.495 83 T N 0.154 114.616 114.554 -0.154 0.000 2.746 83 T HA -0.231 4.119 4.350 0.000 0.000 0.267 83 T C 1.691 176.297 174.700 -0.157 0.000 1.039 83 T CA 1.547 63.541 62.100 -0.177 0.000 1.142 83 T CB -0.782 68.053 68.868 -0.054 0.000 0.866 83 T HN 0.646 nan 8.240 nan 0.000 0.444 84 Y N 3.073 123.260 120.300 -0.188 0.000 2.165 84 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 84 Y C 2.549 178.308 175.900 -0.236 0.000 1.155 84 Y CA 1.432 59.392 58.100 -0.234 0.000 1.164 84 Y CB -1.020 37.277 38.460 -0.272 0.000 0.978 84 Y HN 0.268 nan 8.280 nan 0.000 0.513 85 S N 0.738 115.834 115.700 -1.006 0.000 2.382 85 S HA -0.186 4.284 4.470 0.000 0.000 0.228 85 S C 1.925 176.279 174.600 -0.411 0.000 1.027 85 S CA 1.496 59.145 58.200 -0.918 0.000 0.991 85 S CB -1.133 61.691 63.200 -0.627 0.000 0.823 85 S HN 0.589 nan 8.310 nan 0.000 0.469 86 L N 0.588 121.608 121.223 -0.337 0.000 2.056 86 L HA 0.017 4.357 4.340 0.000 0.000 0.207 86 L C 2.647 179.491 176.870 -0.044 0.000 1.078 86 L CA 1.210 55.947 54.840 -0.172 0.000 0.749 86 L CB -0.664 41.279 42.059 -0.194 0.000 0.901 86 L HN 0.301 nan 8.230 nan 0.000 0.433 87 I N -0.819 119.739 120.570 -0.021 0.000 2.179 87 I HA -0.328 3.842 4.170 0.000 0.000 0.242 87 I C 2.515 178.766 176.117 0.223 0.000 1.088 87 I CA 1.484 62.859 61.300 0.126 0.000 1.357 87 I CB -0.457 37.636 38.000 0.155 0.000 1.051 87 I HN 0.301 nan 8.210 nan 0.000 0.409 88 H N -0.511 118.552 119.070 -0.011 0.000 2.395 88 H HA -0.186 4.370 4.556 0.000 0.000 0.299 88 H C 1.800 177.117 175.328 -0.019 0.000 1.070 88 H CA 1.262 57.312 56.048 0.003 0.000 1.356 88 H CB 0.082 29.854 29.762 0.017 0.000 1.401 88 H HN 0.317 nan 8.280 nan 0.000 0.524 89 D N 0.484 120.928 120.400 0.073 0.000 2.149 89 D HA -0.144 4.496 4.640 0.000 0.000 0.198 89 D C 1.464 177.793 176.300 0.049 0.000 0.990 89 D CA 1.193 55.214 54.000 0.035 0.000 0.839 89 D CB -0.059 40.744 40.800 0.006 0.000 0.948 89 D HN 0.234 nan 8.370 nan 0.000 0.460 90 D N -0.413 120.041 120.400 0.090 0.000 2.312 90 D HA -0.003 4.637 4.640 0.000 0.000 0.211 90 D C 0.519 176.875 176.300 0.093 0.000 0.964 90 D CA 0.089 54.178 54.000 0.148 0.000 0.877 90 D CB -0.082 40.858 40.800 0.234 0.000 0.924 90 D HN 0.323 nan 8.370 nan 0.000 0.515 91 L N 1.110 122.313 121.223 -0.034 0.000 2.506 91 L HA -0.018 4.322 4.340 0.000 0.000 0.281 91 L C -1.028 175.645 176.870 -0.328 0.000 1.228 91 L CA -1.076 53.592 54.840 -0.286 0.000 0.850 91 L CB 0.242 42.195 42.059 -0.177 0.000 1.110 91 L HN -0.172 nan 8.230 nan 0.000 0.496 92 P HA -0.225 nan 4.420 nan 0.000 0.216 92 P C 1.141 178.366 177.300 -0.125 0.000 1.150 92 P CA 1.640 64.599 63.100 -0.235 0.000 0.843 92 P CB 0.153 31.734 31.700 -0.198 0.000 0.787 93 A N -2.437 120.309 122.820 -0.124 0.000 2.070 93 A HA -0.123 4.197 4.320 0.000 0.000 0.220 93 A C 1.765 179.313 177.584 -0.060 0.000 1.159 93 A CA 1.415 53.404 52.037 -0.080 0.000 0.656 93 A CB -0.763 18.186 19.000 -0.084 0.000 0.800 93 A HN 0.076 nan 8.150 nan 0.000 0.453 94 M N -1.686 117.875 119.600 -0.066 0.000 2.314 94 M HA 0.187 4.667 4.480 0.000 0.000 0.206 94 M C 0.689 176.975 176.300 -0.024 0.000 1.539 94 M CA 0.267 55.545 55.300 -0.036 0.000 1.845 94 M CB -1.224 31.360 32.600 -0.026 0.000 1.080 94 M HN 0.073 nan 8.290 nan 0.000 0.885 95 D N 0.597 120.992 120.400 -0.008 0.000 2.277 95 D HA -0.020 4.620 4.640 0.000 0.000 0.208 95 D C 0.115 176.426 176.300 0.019 0.000 0.962 95 D CA 0.590 54.596 54.000 0.009 0.000 0.865 95 D CB -0.360 40.456 40.800 0.027 0.000 0.939 95 D HN 0.470 nan 8.370 nan 0.000 0.510 96 N N 1.525 120.228 118.700 0.005 0.000 2.708 96 N HA -0.155 4.585 4.740 0.000 0.000 0.255 96 N C -1.630 173.946 175.510 0.109 0.000 1.046 96 N CA 0.354 53.416 53.050 0.020 0.000 0.715 96 N CB -0.861 37.628 38.487 0.003 0.000 0.895 96 N HN 0.052 nan 8.380 nan 0.000 0.545 97 D N -0.220 120.289 120.400 0.181 0.000 2.198 97 D HA 0.452 5.092 4.640 0.000 0.000 0.245 97 D C 1.070 177.486 176.300 0.193 0.000 1.079 97 D CA 0.245 54.342 54.000 0.162 0.000 0.854 97 D CB 1.362 42.236 40.800 0.123 0.000 1.148 97 D HN 0.384 nan 8.370 nan 0.000 0.456 98 A N 2.916 125.793 122.820 0.095 0.000 2.081 98 A HA 0.168 4.488 4.320 0.000 0.000 0.214 98 A C 0.719 178.299 177.584 -0.006 0.000 1.158 98 A CA 0.610 52.659 52.037 0.019 0.000 0.724 98 A CB 0.187 19.203 19.000 0.027 0.000 0.826 98 A HN 0.523 nan 8.150 nan 0.000 0.463 99 L N -1.457 119.783 121.223 0.027 0.000 2.350 99 L HA 0.626 4.966 4.340 0.000 0.000 0.260 99 L C -0.233 176.663 176.870 0.044 0.000 1.015 99 L CA -0.900 53.958 54.840 0.031 0.000 0.821 99 L CB 2.257 44.332 42.059 0.028 0.000 1.370 99 L HN 0.278 nan 8.230 nan 0.000 0.416 100 R N 1.295 121.822 120.500 0.045 0.000 2.515 100 R HA 0.422 4.762 4.340 0.000 0.000 0.278 100 R C -0.815 175.508 176.300 0.039 0.000 1.107 100 R CA -0.601 55.526 56.100 0.046 0.000 0.945 100 R CB 1.199 31.530 30.300 0.051 0.000 1.219 100 R HN 0.666 nan 8.270 nan 0.000 0.434 101 R N 2.759 123.282 120.500 0.038 0.000 3.627 101 R HA -0.215 4.125 4.340 0.000 0.000 0.281 101 R C 0.696 177.013 176.300 0.029 0.000 1.140 101 R CA 0.941 57.061 56.100 0.035 0.000 0.761 101 R CB -1.986 28.336 30.300 0.036 0.000 1.181 101 R HN 1.174 nan 8.270 nan 0.000 0.472 102 G N -0.626 108.192 108.800 0.029 0.000 2.155 102 G HA2 -0.357 3.603 3.960 0.000 0.000 0.257 102 G HA3 -0.357 3.603 3.960 0.000 0.000 0.257 102 G C -0.089 174.831 174.900 0.033 0.000 0.983 102 G CA 0.843 45.960 45.100 0.027 0.000 0.676 102 G HN 0.537 nan 8.290 nan 0.000 0.528 103 E N 0.070 120.295 120.200 0.042 0.000 2.288 103 E HA 0.474 4.824 4.350 0.000 0.000 0.268 103 E C -2.625 174.027 176.600 0.087 0.000 0.885 103 E CA -2.434 54.006 56.400 0.066 0.000 0.767 103 E CB 2.151 31.890 29.700 0.066 0.000 1.220 103 E HN 0.024 nan 8.360 nan 0.000 0.427 104 P HA -0.073 nan 4.420 nan 0.000 0.264 104 P C -0.395 176.986 177.300 0.134 0.000 1.183 104 P CA 0.147 63.286 63.100 0.067 0.000 0.763 104 P CB 0.234 31.942 31.700 0.014 0.000 0.807 105 T N -0.603 113.958 114.554 0.011 0.000 2.813 105 T HA 0.052 4.402 4.350 0.000 0.000 0.297 105 T C 1.372 176.126 174.700 0.090 0.000 1.036 105 T CA -0.563 61.562 62.100 0.041 0.000 1.044 105 T CB 0.379 69.207 68.868 -0.066 0.000 0.993 105 T HN 0.337 nan 8.240 nan 0.000 0.535 106 N N 1.125 119.976 118.700 0.252 0.000 2.094 106 N HA -0.251 4.489 4.740 0.000 0.000 0.191 106 N C 1.785 177.458 175.510 0.271 0.000 1.023 106 N CA 2.282 55.555 53.050 0.371 0.000 0.857 106 N CB -0.500 38.206 38.487 0.366 0.000 1.013 106 N HN 0.965 nan 8.380 nan 0.000 0.426 107 H N -1.313 117.869 119.070 0.187 0.000 2.495 107 H HA 0.111 4.667 4.556 0.000 0.000 0.287 107 H C 2.074 177.445 175.328 0.073 0.000 1.033 107 H CA 0.795 56.923 56.048 0.132 0.000 1.307 107 H CB -0.322 29.494 29.762 0.090 0.000 1.401 107 H HN -0.057 nan 8.280 nan 0.000 0.555 108 V N 0.836 120.521 119.914 -0.383 0.000 2.358 108 V HA -0.206 3.914 4.120 0.000 0.000 0.246 108 V C 2.562 178.542 176.094 -0.190 0.000 1.047 108 V CA 2.199 64.358 62.300 -0.235 0.000 1.035 108 V CB -0.458 31.211 31.823 -0.257 0.000 0.658 108 V HN 0.460 nan 8.190 nan 0.000 0.452 109 K N -0.977 119.258 120.400 -0.274 0.000 2.116 109 K HA -0.035 4.285 4.320 0.000 0.000 0.203 109 K C 1.591 177.782 176.600 -0.681 0.000 1.052 109 K CA 1.476 57.419 56.287 -0.573 0.000 0.952 109 K CB 0.026 31.953 32.500 -0.954 0.000 0.729 109 K HN 0.441 nan 8.250 nan 0.000 0.446 110 F N -0.134 119.759 119.950 -0.095 0.000 2.728 110 F HA 0.344 4.871 4.527 0.000 0.000 0.314 110 F C 0.492 176.294 175.800 0.004 0.000 1.094 110 F CA 0.213 58.187 58.000 -0.044 0.000 1.217 110 F CB 1.429 40.413 39.000 -0.027 0.000 1.056 110 F HN 0.135 nan 8.300 nan 0.000 0.577 111 G N 0.679 109.575 108.800 0.160 0.000 2.705 111 G HA2 0.077 4.037 3.960 0.000 0.000 0.686 111 G HA3 0.077 4.037 3.960 0.000 0.000 0.686 111 G C 0.678 175.687 174.900 0.183 0.000 1.285 111 G CA -0.538 44.648 45.100 0.144 0.000 0.800 111 G HN 0.430 nan 8.290 nan 0.000 0.611 112 A N 0.588 123.495 122.820 0.144 0.000 1.933 112 A HA 0.269 4.589 4.320 0.000 0.000 0.218 112 A C 2.823 180.445 177.584 0.064 0.000 1.175 112 A CA 2.684 54.779 52.037 0.096 0.000 0.628 112 A CB -0.826 18.176 19.000 0.004 0.000 0.814 112 A HN 2.380 nan 8.150 nan 0.000 0.444 113 G N -0.624 108.211 108.800 0.059 0.000 2.433 113 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 113 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 113 G C 1.529 176.466 174.900 0.060 0.000 1.186 113 G CA 1.517 46.643 45.100 0.044 0.000 0.779 113 G HN 0.441 nan 8.290 nan 0.000 0.543 114 M N 1.495 121.146 119.600 0.085 0.000 2.175 114 M HA 0.239 4.719 4.480 0.000 0.000 0.264 114 M C 2.641 178.985 176.300 0.073 0.000 1.063 114 M CA 1.425 56.770 55.300 0.075 0.000 1.119 114 M CB -0.441 32.221 32.600 0.104 0.000 1.377 114 M HN 0.238 nan 8.290 nan 0.000 0.415 115 A N -1.055 121.846 122.820 0.135 0.000 1.908 115 A HA -0.181 4.139 4.320 0.000 0.000 0.218 115 A C 2.195 179.885 177.584 0.176 0.000 1.181 115 A CA 2.415 54.552 52.037 0.166 0.000 0.627 115 A CB -1.454 17.695 19.000 0.249 0.000 0.818 115 A HN 0.560 nan 8.150 nan 0.000 0.445 116 T N 0.578 115.201 114.554 0.114 0.000 2.708 116 T HA -0.104 4.246 4.350 0.000 0.000 0.266 116 T C 1.801 176.638 174.700 0.229 0.000 1.037 116 T CA 1.533 63.692 62.100 0.098 0.000 1.146 116 T CB -0.405 68.435 68.868 -0.047 0.000 0.865 116 T HN 0.378 nan 8.240 nan 0.000 0.435 117 L N 0.693 121.984 121.223 0.112 0.000 2.093 117 L HA -0.046 4.294 4.340 0.000 0.000 0.208 117 L C 3.070 179.971 176.870 0.051 0.000 1.085 117 L CA 1.042 55.925 54.840 0.072 0.000 0.755 117 L CB -0.726 41.351 42.059 0.030 0.000 0.904 117 L HN 0.249 nan 8.230 nan 0.000 0.435 118 A N 0.535 123.382 122.820 0.045 0.000 1.902 118 A HA -0.130 4.190 4.320 0.000 0.000 0.217 118 A C 2.418 180.010 177.584 0.014 0.000 1.181 118 A CA 1.769 53.802 52.037 -0.006 0.000 0.623 118 A CB -1.214 17.757 19.000 -0.048 0.000 0.818 118 A HN 0.432 nan 8.150 nan 0.000 0.443 119 G N -0.129 108.731 108.800 0.099 0.000 2.421 119 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 119 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 119 G C 1.131 175.925 174.900 -0.176 0.000 1.171 119 G CA 1.231 46.323 45.100 -0.014 0.000 0.775 119 G HN 0.458 nan 8.290 nan 0.000 0.543 120 D N 0.702 121.074 120.400 -0.046 0.000 2.123 120 D HA -0.069 4.571 4.640 0.000 0.000 0.196 120 D C 2.639 178.846 176.300 -0.155 0.000 0.992 120 D CA 1.309 55.238 54.000 -0.119 0.000 0.833 120 D CB -0.810 39.994 40.800 0.007 0.000 0.954 120 D HN 0.317 nan 8.370 nan 0.000 0.455 121 G N 0.629 109.368 108.800 -0.101 0.000 2.418 121 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 121 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 121 G C 1.787 176.589 174.900 -0.164 0.000 1.158 121 G CA 0.322 45.358 45.100 -0.107 0.000 0.771 121 G HN 0.252 nan 8.290 nan 0.000 0.545 122 L N -0.341 120.775 121.223 -0.178 0.000 2.056 122 L HA 0.022 4.362 4.340 0.000 0.000 0.207 122 L C 2.655 179.358 176.870 -0.278 0.000 1.078 122 L CA 0.358 55.065 54.840 -0.222 0.000 0.749 122 L CB -0.407 41.573 42.059 -0.131 0.000 0.901 122 L HN 0.221 nan 8.230 nan 0.000 0.433 123 L N -0.465 120.530 121.223 -0.381 0.000 2.042 123 L HA -0.191 4.149 4.340 0.000 0.000 0.210 123 L C 2.380 179.152 176.870 -0.163 0.000 1.076 123 L CA 2.143 56.710 54.840 -0.454 0.000 0.749 123 L CB -0.859 40.656 42.059 -0.908 0.000 0.893 123 L HN 0.147 nan 8.230 nan 0.000 0.432 124 T N -0.335 114.135 114.554 -0.140 0.000 2.812 124 T HA -0.132 4.218 4.350 0.000 0.000 0.264 124 T C 1.803 176.488 174.700 -0.025 0.000 1.042 124 T CA 1.421 63.512 62.100 -0.015 0.000 1.140 124 T CB -0.381 68.453 68.868 -0.056 0.000 0.870 124 T HN 0.284 nan 8.240 nan 0.000 0.445 125 L N 1.655 122.776 121.223 -0.171 0.000 2.083 125 L HA 0.064 4.404 4.340 0.000 0.000 0.209 125 L C 2.595 179.204 176.870 -0.436 0.000 1.083 125 L CA 1.623 56.281 54.840 -0.303 0.000 0.752 125 L CB -1.056 40.737 42.059 -0.444 0.000 0.899 125 L HN 0.232 nan 8.230 nan 0.000 0.433 126 A N -0.619 121.941 122.820 -0.433 0.000 1.903 126 A HA -0.283 4.037 4.320 0.000 0.000 0.219 126 A C 2.098 179.461 177.584 -0.368 0.000 1.191 126 A CA 2.409 54.169 52.037 -0.462 0.000 0.638 126 A CB -1.212 17.454 19.000 -0.556 0.000 0.823 126 A HN 0.479 nan 8.150 nan 0.000 0.451 127 F N -0.453 119.446 119.950 -0.085 0.000 2.259 127 F HA -0.098 4.429 4.527 0.000 0.000 0.298 127 F C 2.581 178.405 175.800 0.039 0.000 1.088 127 F CA 1.498 59.485 58.000 -0.021 0.000 1.358 127 F CB -0.430 38.542 39.000 -0.046 0.000 1.040 127 F HN 0.372 nan 8.300 nan 0.000 0.505 128 Q N -0.580 119.330 119.800 0.183 0.000 2.079 128 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 128 Q C 1.983 178.173 176.000 0.318 0.000 0.974 128 Q CA 1.837 57.767 55.803 0.212 0.000 0.840 128 Q CB -0.296 28.556 28.738 0.191 0.000 0.898 128 Q HN 0.416 nan 8.270 nan 0.000 0.430 129 W N 0.791 122.093 121.300 0.003 0.000 2.388 129 W HA -0.065 4.595 4.660 0.000 0.000 0.294 129 W C 1.913 178.423 176.519 -0.016 0.000 1.212 129 W CA 0.540 57.877 57.345 -0.013 0.000 1.271 129 W CB -0.642 28.779 29.460 -0.066 0.000 1.126 129 W HN 0.207 nan 8.180 nan 0.000 0.535 130 L N -0.119 121.220 121.223 0.194 0.000 2.127 130 L HA -0.174 4.166 4.340 0.000 0.000 0.211 130 L C 1.987 178.930 176.870 0.122 0.000 1.089 130 L CA 1.975 56.890 54.840 0.124 0.000 0.757 130 L CB -1.066 41.049 42.059 0.094 0.000 0.899 130 L HN 0.050 nan 8.230 nan 0.000 0.434 131 T N -5.071 109.565 114.554 0.136 0.000 3.129 131 T HA 0.380 4.730 4.350 0.000 0.000 0.267 131 T C 1.173 175.925 174.700 0.087 0.000 1.018 131 T CA 0.307 62.472 62.100 0.107 0.000 0.903 131 T CB 0.723 69.660 68.868 0.114 0.000 1.067 131 T HN 0.172 nan 8.240 nan 0.000 0.549 132 A N 1.668 124.541 122.820 0.087 0.000 2.147 132 A HA 0.399 4.719 4.320 0.000 0.000 0.211 132 A C 1.510 179.102 177.584 0.014 0.000 1.160 132 A CA 0.635 52.709 52.037 0.061 0.000 0.781 132 A CB -0.278 18.763 19.000 0.068 0.000 0.842 132 A HN 0.661 nan 8.150 nan 0.000 0.475 133 T N -3.529 111.025 114.554 0.000 0.000 2.919 133 T HA 0.441 4.791 4.350 0.000 0.000 0.282 133 T C -0.557 174.122 174.700 -0.036 0.000 1.020 133 T CA -0.325 61.754 62.100 -0.035 0.000 0.994 133 T CB 1.255 70.082 68.868 -0.069 0.000 1.180 133 T HN -0.072 nan 8.240 nan 0.000 0.566 134 D N 0.788 121.150 120.400 -0.062 0.000 2.688 134 D HA 0.283 4.923 4.640 0.000 0.000 0.228 134 D C -0.524 175.735 176.300 -0.067 0.000 1.116 134 D CA -0.211 53.755 54.000 -0.057 0.000 1.023 134 D CB -1.213 39.548 40.800 -0.065 0.000 1.100 134 D HN 0.417 nan 8.370 nan 0.000 0.487 135 L N 1.720 122.918 121.223 -0.040 0.000 2.330 135 L HA 0.502 4.842 4.340 0.000 0.000 0.271 135 L C -1.917 174.954 176.870 0.002 0.000 1.013 135 L CA -2.323 52.503 54.840 -0.023 0.000 0.816 135 L CB 1.762 43.822 42.059 0.000 0.000 1.287 135 L HN 0.027 nan 8.230 nan 0.000 0.435 136 P HA -0.032 nan 4.420 nan 0.000 0.264 136 P C 0.128 177.445 177.300 0.029 0.000 1.183 136 P CA 0.129 63.240 63.100 0.019 0.000 0.763 136 P CB 0.803 32.518 31.700 0.025 0.000 0.807 137 A N 3.545 126.381 122.820 0.027 0.000 1.978 137 A HA -0.203 4.117 4.320 0.000 0.000 0.220 137 A C 2.052 179.660 177.584 0.041 0.000 1.170 137 A CA 2.382 54.439 52.037 0.033 0.000 0.636 137 A CB -1.828 17.188 19.000 0.027 0.000 0.810 137 A HN 0.628 nan 8.150 nan 0.000 0.448 138 T N -2.300 112.276 114.554 0.037 0.000 2.665 138 T HA -0.265 4.085 4.350 0.000 0.000 0.268 138 T C 1.897 176.631 174.700 0.057 0.000 1.035 138 T CA 1.892 64.017 62.100 0.042 0.000 1.151 138 T CB -0.427 68.461 68.868 0.033 0.000 0.862 138 T HN 0.365 nan 8.240 nan 0.000 0.438 139 M N 0.862 120.498 119.600 0.059 0.000 2.086 139 M HA -0.106 4.374 4.480 0.000 0.000 0.261 139 M C 2.761 179.111 176.300 0.084 0.000 1.067 139 M CA 1.696 57.040 55.300 0.073 0.000 1.116 139 M CB -0.284 32.355 32.600 0.065 0.000 1.348 139 M HN 0.334 nan 8.290 nan 0.000 0.407 140 Q N -0.557 119.288 119.800 0.075 0.000 2.061 140 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 140 Q C 2.070 178.132 176.000 0.104 0.000 0.984 140 Q CA 1.861 57.716 55.803 0.088 0.000 0.846 140 Q CB -0.328 28.454 28.738 0.073 0.000 0.902 140 Q HN 0.639 nan 8.270 nan 0.000 0.421 141 A N 0.843 123.716 122.820 0.088 0.000 1.930 141 A HA -0.071 4.249 4.320 0.000 0.000 0.217 141 A C 2.266 179.914 177.584 0.108 0.000 1.175 141 A CA 1.446 53.537 52.037 0.089 0.000 0.627 141 A CB -0.715 18.323 19.000 0.064 0.000 0.815 141 A HN 0.400 nan 8.150 nan 0.000 0.443 142 A N -0.065 122.820 122.820 0.109 0.000 1.902 142 A HA -0.046 4.274 4.320 0.000 0.000 0.217 142 A C 2.156 179.848 177.584 0.180 0.000 1.181 142 A CA 1.479 53.596 52.037 0.133 0.000 0.623 142 A CB -0.621 18.457 19.000 0.130 0.000 0.818 142 A HN 0.469 nan 8.150 nan 0.000 0.443 143 L N -0.577 120.755 121.223 0.182 0.000 2.046 143 L HA -0.182 4.158 4.340 0.000 0.000 0.208 143 L C 2.554 179.583 176.870 0.264 0.000 1.077 143 L CA 1.204 56.194 54.840 0.250 0.000 0.747 143 L CB -0.667 41.513 42.059 0.201 0.000 0.896 143 L HN 0.251 nan 8.230 nan 0.000 0.432 144 V N -0.376 119.673 119.914 0.225 0.000 2.261 144 V HA -0.331 3.789 4.120 0.000 0.000 0.246 144 V C 2.487 178.737 176.094 0.260 0.000 1.047 144 V CA 2.082 64.561 62.300 0.299 0.000 1.015 144 V CB -0.527 31.454 31.823 0.264 0.000 0.642 144 V HN 0.463 nan 8.190 nan 0.000 0.446 145 Q N 0.631 120.537 119.800 0.176 0.000 2.061 145 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 145 Q C 2.096 178.190 176.000 0.158 0.000 0.984 145 Q CA 2.450 58.333 55.803 0.134 0.000 0.846 145 Q CB -0.662 28.139 28.738 0.104 0.000 0.902 145 Q HN 0.584 nan 8.270 nan 0.000 0.421 146 A N 0.034 122.984 122.820 0.217 0.000 1.877 146 A HA -0.132 4.188 4.320 0.000 0.000 0.216 146 A C 2.022 179.717 177.584 0.184 0.000 1.186 146 A CA 1.518 53.724 52.037 0.281 0.000 0.620 146 A CB -0.885 18.375 19.000 0.432 0.000 0.822 146 A HN 0.474 nan 8.150 nan 0.000 0.443 147 L N -0.287 120.934 121.223 -0.002 0.000 2.027 147 L HA -0.008 4.332 4.340 0.000 0.000 0.206 147 L C 2.690 179.532 176.870 -0.048 0.000 1.074 147 L CA 2.168 56.733 54.840 -0.459 0.000 0.745 147 L CB -0.904 40.772 42.059 -0.639 0.000 0.898 147 L HN 0.340 nan 8.230 nan 0.000 0.433 148 A N -1.768 121.176 122.820 0.206 0.000 1.933 148 A HA -0.183 4.137 4.320 0.000 0.000 0.218 148 A C 2.243 179.879 177.584 0.087 0.000 1.175 148 A CA 2.184 54.344 52.037 0.206 0.000 0.628 148 A CB -1.128 17.907 19.000 0.058 0.000 0.814 148 A HN 0.503 nan 8.150 nan 0.000 0.444 149 T N 0.308 114.906 114.554 0.074 0.000 2.708 149 T HA -0.020 4.330 4.350 0.000 0.000 0.266 149 T C 2.244 176.974 174.700 0.050 0.000 1.037 149 T CA 1.581 63.715 62.100 0.058 0.000 1.146 149 T CB -0.459 68.451 68.868 0.069 0.000 0.865 149 T HN 0.595 nan 8.240 nan 0.000 0.435 150 A N 1.227 124.077 122.820 0.050 0.000 1.933 150 A HA 0.163 4.483 4.320 0.000 0.000 0.218 150 A C 2.466 180.070 177.584 0.034 0.000 1.175 150 A CA 1.835 53.898 52.037 0.042 0.000 0.628 150 A CB -0.803 18.228 19.000 0.051 0.000 0.814 150 A HN 0.520 nan 8.150 nan 0.000 0.444 151 A N -1.052 121.788 122.820 0.034 0.000 2.147 151 A HA 0.488 4.808 4.320 0.000 0.000 0.211 151 A C 1.550 179.192 177.584 0.097 0.000 1.160 151 A CA 0.990 53.069 52.037 0.071 0.000 0.781 151 A CB -0.621 18.438 19.000 0.098 0.000 0.842 151 A HN 0.668 nan 8.150 nan 0.000 0.475 152 G N -0.321 108.524 108.800 0.075 0.000 2.574 152 G HA2 0.397 4.357 3.960 0.000 0.000 0.248 152 G HA3 0.397 4.357 3.960 0.000 0.000 0.248 152 G C -1.502 173.430 174.900 0.053 0.000 1.422 152 G CA -0.179 44.959 45.100 0.064 0.000 1.051 152 G HN 0.074 nan 8.290 nan 0.000 0.560 153 P HA 0.096 nan 4.420 nan 0.000 0.242 153 P C 0.834 178.150 177.300 0.027 0.000 1.197 153 P CA 0.698 63.818 63.100 0.033 0.000 0.765 153 P CB 0.653 32.366 31.700 0.023 0.000 0.936 154 S N -1.404 114.311 115.700 0.026 0.000 2.539 154 S HA 0.346 4.816 4.470 0.000 0.000 0.221 154 S C 1.229 175.844 174.600 0.026 0.000 0.987 154 S CA 0.158 58.371 58.200 0.022 0.000 0.929 154 S CB 0.540 63.750 63.200 0.017 0.000 0.832 154 S HN 0.301 nan 8.310 nan 0.000 0.492 155 G N 0.801 109.622 108.800 0.034 0.000 3.364 155 G HA2 0.316 4.276 3.960 0.000 0.000 0.191 155 G HA3 0.316 4.276 3.960 0.000 0.000 0.191 155 G C 0.798 175.727 174.900 0.049 0.000 1.352 155 G CA -0.137 44.986 45.100 0.039 0.000 0.758 155 G HN 0.195 nan 8.290 nan 0.000 0.730 156 M N 0.211 119.845 119.600 0.056 0.000 2.082 156 M HA -0.133 4.347 4.480 0.000 0.000 0.258 156 M C 2.444 178.778 176.300 0.057 0.000 1.069 156 M CA 1.792 57.126 55.300 0.057 0.000 1.102 156 M CB -0.267 32.365 32.600 0.053 0.000 1.336 156 M HN 0.136 nan 8.290 nan 0.000 0.404 157 V N 0.481 120.438 119.914 0.070 0.000 2.427 157 V HA -0.209 3.911 4.120 0.000 0.000 0.248 157 V C 2.629 178.755 176.094 0.054 0.000 1.051 157 V CA 1.694 64.038 62.300 0.074 0.000 1.048 157 V CB -1.394 30.487 31.823 0.096 0.000 0.666 157 V HN 0.642 nan 8.190 nan 0.000 0.456 158 A N 0.737 123.585 122.820 0.046 0.000 1.902 158 A HA -0.110 4.210 4.320 0.000 0.000 0.217 158 A C 2.433 180.038 177.584 0.035 0.000 1.181 158 A CA 1.990 54.049 52.037 0.036 0.000 0.623 158 A CB -1.221 17.797 19.000 0.030 0.000 0.818 158 A HN 0.516 nan 8.150 nan 0.000 0.443 159 G N -0.963 107.864 108.800 0.044 0.000 2.418 159 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 159 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 159 G C 1.611 176.538 174.900 0.046 0.000 1.158 159 G CA 1.035 46.166 45.100 0.051 0.000 0.771 159 G HN 0.635 nan 8.290 nan 0.000 0.545 160 Q N 0.111 119.937 119.800 0.044 0.000 2.124 160 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 160 Q C 2.997 179.014 176.000 0.027 0.000 0.977 160 Q CA 1.180 57.004 55.803 0.036 0.000 0.850 160 Q CB -0.241 28.518 28.738 0.035 0.000 0.901 160 Q HN 0.482 nan 8.270 nan 0.000 0.429 161 A N 1.368 124.204 122.820 0.028 0.000 1.902 161 A HA -0.209 4.111 4.320 0.000 0.000 0.217 161 A C 1.883 179.473 177.584 0.010 0.000 1.181 161 A CA 1.436 53.485 52.037 0.020 0.000 0.623 161 A CB -0.251 18.762 19.000 0.022 0.000 0.818 161 A HN 0.168 nan 8.150 nan 0.000 0.443 162 K N -0.674 119.732 120.400 0.011 0.000 2.097 162 K HA -0.164 4.156 4.320 0.000 0.000 0.205 162 K C 1.795 178.391 176.600 -0.008 0.000 1.050 162 K CA 1.508 57.795 56.287 -0.000 0.000 0.938 162 K CB -0.237 32.262 32.500 -0.002 0.000 0.718 162 K HN 0.611 nan 8.250 nan 0.000 0.442 163 D N 1.027 121.428 120.400 0.001 0.000 2.104 163 D HA -0.148 4.492 4.640 0.000 0.000 0.194 163 D C 1.795 178.080 176.300 -0.024 0.000 0.994 163 D CA 1.126 55.123 54.000 -0.005 0.000 0.830 163 D CB 0.062 40.872 40.800 0.018 0.000 0.959 163 D HN 0.071 nan 8.370 nan 0.000 0.452 164 I N 0.192 120.752 120.570 -0.017 0.000 2.163 164 I HA -0.298 3.872 4.170 0.000 0.000 0.243 164 I C 2.240 178.336 176.117 -0.035 0.000 1.085 164 I CA 1.330 62.614 61.300 -0.027 0.000 1.347 164 I CB -0.325 37.668 38.000 -0.011 0.000 1.044 164 I HN 0.200 nan 8.210 nan 0.000 0.408 165 Q N -0.109 119.679 119.800 -0.020 0.000 2.369 165 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 165 Q C 1.777 177.764 176.000 -0.021 0.000 0.963 165 Q CA 1.432 57.227 55.803 -0.013 0.000 0.894 165 Q CB 0.022 28.757 28.738 -0.004 0.000 0.965 165 Q HN 0.543 nan 8.270 nan 0.000 0.475 166 S N -1.158 114.519 115.700 -0.039 0.000 2.554 166 S HA 0.093 4.563 4.470 0.000 0.000 0.226 166 S C 1.291 175.842 174.600 -0.081 0.000 0.980 166 S CA -0.394 57.780 58.200 -0.044 0.000 0.939 166 S CB 0.400 63.575 63.200 -0.043 0.000 0.832 166 S HN 0.258 nan 8.310 nan 0.000 0.486 167 E N 1.391 121.501 120.200 -0.149 0.000 2.171 167 E HA -0.212 4.138 4.350 0.000 0.000 0.197 167 E C 0.546 176.905 176.600 -0.402 0.000 0.997 167 E CA 1.132 57.349 56.400 -0.305 0.000 0.810 167 E CB -0.047 29.390 29.700 -0.438 0.000 0.738 167 E HN 0.696 nan 8.360 nan 0.000 0.467 168 H N -1.142 117.925 119.070 -0.006 0.000 2.486 168 H HA 0.258 4.814 4.556 0.000 0.000 0.284 168 H C -0.761 174.561 175.328 -0.011 0.000 1.103 168 H CA -0.049 55.995 56.048 -0.007 0.000 1.089 168 H CB 0.721 30.480 29.762 -0.006 0.000 1.603 168 H HN -0.100 nan 8.280 nan 0.000 0.557 169 V N 1.584 121.527 119.914 0.048 0.000 2.483 169 V HA 0.107 4.227 4.120 0.000 0.000 0.297 169 V C 0.233 176.324 176.094 -0.004 0.000 1.027 169 V CA -1.117 61.198 62.300 0.024 0.000 0.855 169 V CB 2.184 34.014 31.823 0.012 0.000 0.995 169 V HN 0.182 nan 8.190 nan 0.000 0.424 170 N N 4.461 123.158 118.700 -0.004 0.000 2.400 170 N HA 0.274 5.014 4.740 0.000 0.000 0.267 170 N C -0.431 175.058 175.510 -0.036 0.000 1.208 170 N CA 0.184 53.221 53.050 -0.022 0.000 0.951 170 N CB 0.113 38.589 38.487 -0.017 0.000 1.227 170 N HN 0.603 nan 8.380 nan 0.000 0.488 171 L N 4.523 125.713 121.223 -0.054 0.000 2.436 171 L HA 0.401 4.741 4.340 0.000 0.000 0.265 171 L C -1.620 175.204 176.870 -0.077 0.000 1.168 171 L CA -1.658 53.142 54.840 -0.066 0.000 0.815 171 L CB 0.592 42.598 42.059 -0.088 0.000 1.109 171 L HN 0.370 nan 8.230 nan 0.000 0.462 172 P HA 0.003 nan 4.420 nan 0.000 0.274 172 P C 0.501 177.735 177.300 -0.109 0.000 1.237 172 P CA -0.551 62.503 63.100 -0.076 0.000 0.793 172 P CB 1.056 32.723 31.700 -0.055 0.000 0.977 173 L N 2.682 123.830 121.223 -0.124 0.000 2.081 173 L HA -0.226 4.114 4.340 0.000 0.000 0.212 173 L C 2.485 179.278 176.870 -0.127 0.000 1.080 173 L CA 2.676 57.413 54.840 -0.173 0.000 0.754 173 L CB -1.624 40.331 42.059 -0.174 0.000 0.893 173 L HN 0.512 nan 8.230 nan 0.000 0.433 174 S N -1.440 114.214 115.700 -0.077 0.000 2.370 174 S HA -0.288 4.182 4.470 0.000 0.000 0.226 174 S C 1.857 176.426 174.600 -0.053 0.000 1.033 174 S CA 1.483 59.655 58.200 -0.047 0.000 1.011 174 S CB -0.695 62.487 63.200 -0.030 0.000 0.852 174 S HN 0.694 nan 8.310 nan 0.000 0.457 175 Q N 0.176 119.935 119.800 -0.068 0.000 2.187 175 Q HA 0.150 4.490 4.340 0.000 0.000 0.199 175 Q C 2.222 178.155 176.000 -0.112 0.000 0.957 175 Q CA 0.942 56.703 55.803 -0.070 0.000 0.857 175 Q CB -0.342 28.359 28.738 -0.062 0.000 0.929 175 Q HN 0.477 nan 8.270 nan 0.000 0.453 176 L N 1.156 122.276 121.223 -0.172 0.000 2.083 176 L HA -0.174 4.166 4.340 0.000 0.000 0.209 176 L C 2.136 178.813 176.870 -0.323 0.000 1.083 176 L CA 1.665 56.318 54.840 -0.312 0.000 0.752 176 L CB -0.203 41.628 42.059 -0.381 0.000 0.899 176 L HN 0.030 nan 8.230 nan 0.000 0.433 177 R N -1.472 118.949 120.500 -0.131 0.000 2.091 177 R HA -0.140 4.200 4.340 0.000 0.000 0.238 177 R C 2.121 178.449 176.300 0.047 0.000 1.136 177 R CA 1.606 57.723 56.100 0.030 0.000 0.959 177 R CB -0.551 29.784 30.300 0.058 0.000 0.856 177 R HN 0.299 nan 8.270 nan 0.000 0.437 178 V N 1.445 121.359 119.914 0.000 0.000 2.358 178 V HA -0.210 3.910 4.120 0.000 0.000 0.246 178 V C 2.273 178.382 176.094 0.025 0.000 1.047 178 V CA 1.459 63.770 62.300 0.017 0.000 1.035 178 V CB -0.413 31.410 31.823 -0.001 0.000 0.658 178 V HN 0.316 nan 8.190 nan 0.000 0.452 179 L N -0.574 120.637 121.223 -0.020 0.000 2.012 179 L HA -0.270 4.070 4.340 0.000 0.000 0.210 179 L C 2.529 179.459 176.870 0.100 0.000 1.073 179 L CA 2.071 56.908 54.840 -0.005 0.000 0.748 179 L CB -0.463 41.546 42.059 -0.082 0.000 0.891 179 L HN 0.432 nan 8.230 nan 0.000 0.431 180 H N -0.932 118.180 119.070 0.070 0.000 2.357 180 H HA -0.200 4.356 4.556 0.000 0.000 0.301 180 H C 2.214 177.596 175.328 0.090 0.000 1.082 180 H CA 1.325 57.432 56.048 0.099 0.000 1.342 180 H CB 0.181 30.027 29.762 0.141 0.000 1.389 180 H HN 0.270 nan 8.280 nan 0.000 0.511 181 K N 0.777 121.300 120.400 0.206 0.000 2.097 181 K HA -0.165 4.155 4.320 0.000 0.000 0.206 181 K C 1.837 178.495 176.600 0.097 0.000 1.049 181 K CA 1.480 57.845 56.287 0.130 0.000 0.933 181 K CB 0.201 32.757 32.500 0.094 0.000 0.717 181 K HN 0.382 nan 8.250 nan 0.000 0.442 182 E N -0.066 120.188 120.200 0.091 0.000 2.033 182 E HA -0.158 4.192 4.350 0.000 0.000 0.189 182 E C 1.954 178.605 176.600 0.085 0.000 0.979 182 E CA 0.992 57.434 56.400 0.071 0.000 0.802 182 E CB 0.062 29.796 29.700 0.057 0.000 0.763 182 E HN 0.147 nan 8.360 nan 0.000 0.449 183 K N 0.104 120.570 120.400 0.111 0.000 2.097 183 K HA -0.103 4.217 4.320 0.000 0.000 0.205 183 K C 1.849 178.518 176.600 0.114 0.000 1.050 183 K CA 1.846 58.200 56.287 0.111 0.000 0.938 183 K CB 0.190 32.774 32.500 0.139 0.000 0.718 183 K HN 0.228 nan 8.250 nan 0.000 0.442 184 T N -5.216 109.417 114.554 0.133 0.000 2.980 184 T HA 0.181 4.531 4.350 0.000 0.000 0.252 184 T C 1.878 176.624 174.700 0.077 0.000 0.962 184 T CA 0.204 62.376 62.100 0.119 0.000 0.932 184 T CB 0.314 69.304 68.868 0.203 0.000 1.188 184 T HN 0.157 nan 8.240 nan 0.000 0.500 185 G N 1.582 110.442 108.800 0.099 0.000 2.408 185 G HA2 0.139 4.099 3.960 0.000 0.000 0.217 185 G HA3 0.139 4.099 3.960 0.000 0.000 0.217 185 G C 1.801 176.755 174.900 0.089 0.000 1.150 185 G CA 0.835 45.988 45.100 0.088 0.000 0.776 185 G HN 0.697 nan 8.290 nan 0.000 0.542 186 A N 0.718 123.585 122.820 0.080 0.000 1.883 186 A HA 0.043 4.363 4.320 0.000 0.000 0.217 186 A C 2.400 180.064 177.584 0.133 0.000 1.186 186 A CA 1.296 53.384 52.037 0.086 0.000 0.624 186 A CB -0.428 18.606 19.000 0.055 0.000 0.822 186 A HN 0.347 nan 8.150 nan 0.000 0.444 187 L N -0.970 120.303 121.223 0.084 0.000 2.156 187 L HA -0.096 4.244 4.340 0.000 0.000 0.208 187 L C 2.442 179.352 176.870 0.067 0.000 1.095 187 L CA 0.747 55.637 54.840 0.084 0.000 0.770 187 L CB -0.451 41.620 42.059 0.020 0.000 0.914 187 L HN 0.379 nan 8.230 nan 0.000 0.439 188 L N -1.199 120.022 121.223 -0.002 0.000 2.156 188 L HA -0.200 4.140 4.340 0.000 0.000 0.208 188 L C 2.547 179.393 176.870 -0.040 0.000 1.095 188 L CA 0.879 55.675 54.840 -0.073 0.000 0.770 188 L CB -0.555 41.450 42.059 -0.090 0.000 0.914 188 L HN 0.277 nan 8.230 nan 0.000 0.439 189 H N -0.804 118.247 119.070 -0.032 0.000 2.319 189 H HA -0.304 4.252 4.556 0.000 0.000 0.299 189 H C 2.226 177.533 175.328 -0.034 0.000 1.092 189 H CA 2.242 58.277 56.048 -0.021 0.000 1.302 189 H CB -0.147 29.637 29.762 0.036 0.000 1.373 189 H HN 0.324 nan 8.280 nan 0.000 0.497 190 Y N 0.639 120.996 120.300 0.095 0.000 2.181 190 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 190 Y C 2.518 178.350 175.900 -0.112 0.000 1.146 190 Y CA 1.594 59.710 58.100 0.027 0.000 1.164 190 Y CB -0.869 37.611 38.460 0.033 0.000 0.982 190 Y HN 0.344 nan 8.280 nan 0.000 0.515 191 A N -0.407 122.291 122.820 -0.205 0.000 1.908 191 A HA -0.185 4.135 4.320 0.000 0.000 0.218 191 A C 2.317 179.621 177.584 -0.467 0.000 1.181 191 A CA 2.307 54.142 52.037 -0.336 0.000 0.627 191 A CB -1.323 17.525 19.000 -0.253 0.000 0.818 191 A HN 0.364 nan 8.150 nan 0.000 0.445 192 V N -0.335 119.317 119.914 -0.437 0.000 2.379 192 V HA -0.259 3.861 4.120 0.000 0.000 0.245 192 V C 2.667 178.422 176.094 -0.566 0.000 1.044 192 V CA 2.050 64.077 62.300 -0.455 0.000 1.036 192 V CB -0.803 30.830 31.823 -0.316 0.000 0.664 192 V HN 0.758 nan 8.190 nan 0.000 0.453 193 Q N 0.184 119.637 119.800 -0.578 0.000 2.112 193 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 193 Q C 2.239 177.884 176.000 -0.591 0.000 0.987 193 Q CA 2.157 57.610 55.803 -0.584 0.000 0.858 193 Q CB -0.296 28.256 28.738 -0.311 0.000 0.905 193 Q HN 0.638 nan 8.270 nan 0.000 0.420 194 A N 0.297 122.676 122.820 -0.735 0.000 1.908 194 A HA -0.150 4.170 4.320 0.000 0.000 0.218 194 A C 2.242 179.565 177.584 -0.435 0.000 1.181 194 A CA 1.728 53.387 52.037 -0.629 0.000 0.627 194 A CB -1.283 17.214 19.000 -0.838 0.000 0.818 194 A HN 0.614 nan 8.150 nan 0.000 0.445 195 G N -0.253 108.257 108.800 -0.484 0.000 2.408 195 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 195 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 195 G C 1.524 176.121 174.900 -0.506 0.000 1.150 195 G CA 0.962 45.793 45.100 -0.449 0.000 0.776 195 G HN 0.449 nan 8.290 nan 0.000 0.542 196 L N -0.048 120.761 121.223 -0.689 0.000 2.046 196 L HA -0.025 4.315 4.340 0.000 0.000 0.208 196 L C 2.821 179.442 176.870 -0.414 0.000 1.077 196 L CA 0.709 55.048 54.840 -0.834 0.000 0.747 196 L CB -0.420 40.672 42.059 -1.612 0.000 0.896 196 L HN 0.195 nan 8.230 nan 0.000 0.432 197 I N -0.237 120.168 120.570 -0.276 0.000 2.163 197 I HA -0.288 3.882 4.170 0.000 0.000 0.240 197 I C 2.418 178.515 176.117 -0.034 0.000 1.081 197 I CA 1.363 62.658 61.300 -0.007 0.000 1.353 197 I CB -0.188 37.829 38.000 0.028 0.000 1.054 197 I HN 0.175 nan 8.210 nan 0.000 0.407 198 L N 0.174 121.331 121.223 -0.111 0.000 2.141 198 L HA -0.075 4.265 4.340 0.000 0.000 0.209 198 L C 2.278 179.088 176.870 -0.100 0.000 1.094 198 L CA 1.260 56.050 54.840 -0.084 0.000 0.763 198 L CB -0.706 41.263 42.059 -0.151 0.000 0.908 198 L HN 0.321 nan 8.230 nan 0.000 0.437 199 G N -1.792 106.911 108.800 -0.162 0.000 3.042 199 G HA2 0.018 3.978 3.960 0.000 0.000 0.212 199 G HA3 0.018 3.978 3.960 0.000 0.000 0.212 199 G C 0.511 175.362 174.900 -0.081 0.000 1.166 199 G CA -0.266 44.747 45.100 -0.145 0.000 0.767 199 G HN 0.434 nan 8.290 nan 0.000 0.546 200 Q N -0.682 119.101 119.800 -0.029 0.000 2.452 200 Q HA -0.192 4.148 4.340 0.000 0.000 0.318 200 Q C 0.624 176.670 176.000 0.078 0.000 1.386 200 Q CA -0.097 55.740 55.803 0.057 0.000 0.872 200 Q CB -1.847 26.920 28.738 0.049 0.000 1.151 200 Q HN 0.609 nan 8.270 nan 0.000 0.417 201 A N 1.064 123.918 122.820 0.058 0.000 2.520 201 A HA 0.369 4.689 4.320 0.000 0.000 0.245 201 A C -1.798 175.970 177.584 0.306 0.000 1.072 201 A CA -0.855 51.215 52.037 0.055 0.000 0.761 201 A CB 0.121 18.948 19.000 -0.289 0.000 1.004 201 A HN 0.125 nan 8.150 nan 0.000 0.499 202 P HA -0.009 nan 4.420 nan 0.000 0.264 202 P C 0.729 178.205 177.300 0.293 0.000 1.183 202 P CA 0.179 63.393 63.100 0.190 0.000 0.763 202 P CB 0.513 32.293 31.700 0.133 0.000 0.807 203 E N 3.103 123.388 120.200 0.142 0.000 2.118 203 E HA -0.250 4.100 4.350 0.000 0.000 0.195 203 E C 1.691 178.370 176.600 0.132 0.000 0.992 203 E CA 1.370 57.774 56.400 0.007 0.000 0.804 203 E CB -0.220 29.402 29.700 -0.129 0.000 0.741 203 E HN 0.524 nan 8.360 nan 0.000 0.458 204 A N 0.320 123.219 122.820 0.131 0.000 2.067 204 A HA -0.165 4.155 4.320 0.000 0.000 0.219 204 A C 1.839 179.528 177.584 0.175 0.000 1.158 204 A CA 1.054 53.162 52.037 0.120 0.000 0.661 204 A CB -0.177 18.869 19.000 0.078 0.000 0.801 204 A HN 0.297 nan 8.150 nan 0.000 0.452 205 Q N -2.211 117.743 119.800 0.257 0.000 2.424 205 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 205 Q C 1.439 177.669 176.000 0.385 0.000 0.933 205 Q CA 0.245 56.213 55.803 0.274 0.000 0.929 205 Q CB -0.066 28.848 28.738 0.293 0.000 1.037 205 Q HN 0.842 nan 8.270 nan 0.000 0.511 206 W N 1.478 122.858 121.300 0.133 0.000 2.318 206 W HA -0.122 4.538 4.660 0.000 0.000 0.313 206 W C -0.771 175.822 176.519 0.123 0.000 1.221 206 W CA 1.083 58.496 57.345 0.114 0.000 1.266 206 W CB -1.760 27.729 29.460 0.049 0.000 1.150 206 W HN 0.193 nan 8.180 nan 0.000 0.496 207 P HA -0.200 nan 4.420 nan 0.000 0.215 207 P C 1.579 178.978 177.300 0.164 0.000 1.153 207 P CA 3.103 66.332 63.100 0.214 0.000 0.853 207 P CB -0.383 31.412 31.700 0.158 0.000 0.788 208 A N -1.630 121.264 122.820 0.123 0.000 1.877 208 A HA -0.220 4.100 4.320 0.000 0.000 0.216 208 A C 2.140 179.748 177.584 0.039 0.000 1.186 208 A CA 1.461 53.524 52.037 0.043 0.000 0.620 208 A CB -1.924 17.042 19.000 -0.057 0.000 0.822 208 A HN 0.141 nan 8.150 nan 0.000 0.443 209 Y N 0.005 120.304 120.300 -0.001 0.000 2.165 209 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 209 Y C 2.213 178.123 175.900 0.017 0.000 1.155 209 Y CA 1.658 59.731 58.100 -0.046 0.000 1.164 209 Y CB -0.197 38.131 38.460 -0.219 0.000 0.978 209 Y HN 0.187 nan 8.280 nan 0.000 0.513 210 L N -0.787 120.522 121.223 0.144 0.000 2.240 210 L HA -0.171 4.169 4.340 0.000 0.000 0.211 210 L C 2.206 179.146 176.870 0.116 0.000 1.106 210 L CA 0.846 55.706 54.840 0.032 0.000 0.793 210 L CB -0.498 41.589 42.059 0.046 0.000 0.927 210 L HN 0.259 nan 8.230 nan 0.000 0.446 211 Q N -0.336 119.559 119.800 0.158 0.000 2.084 211 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 211 Q C 2.112 178.219 176.000 0.178 0.000 0.978 211 Q CA 2.000 57.897 55.803 0.157 0.000 0.844 211 Q CB -0.292 28.531 28.738 0.142 0.000 0.898 211 Q HN 0.428 nan 8.270 nan 0.000 0.426 212 F N 1.242 121.242 119.950 0.082 0.000 2.069 212 F HA -0.254 4.273 4.527 0.000 0.000 0.298 212 F C 2.110 177.985 175.800 0.126 0.000 1.113 212 F CA 1.603 59.678 58.000 0.125 0.000 1.214 212 F CB -0.551 38.462 39.000 0.022 0.000 0.978 212 F HN 0.006 nan 8.300 nan 0.000 0.474 213 A N 0.081 122.757 122.820 -0.240 0.000 1.933 213 A HA -0.195 4.125 4.320 0.000 0.000 0.218 213 A C 1.949 179.449 177.584 -0.140 0.000 1.175 213 A CA 2.028 53.843 52.037 -0.371 0.000 0.628 213 A CB -1.085 17.770 19.000 -0.243 0.000 0.814 213 A HN 0.510 nan 8.150 nan 0.000 0.444 214 D N -0.054 120.355 120.400 0.014 0.000 2.117 214 D HA -0.008 4.632 4.640 0.000 0.000 0.198 214 D C 2.256 178.594 176.300 0.064 0.000 0.982 214 D CA 1.518 55.576 54.000 0.096 0.000 0.828 214 D CB -0.442 40.447 40.800 0.149 0.000 0.967 214 D HN 0.410 nan 8.370 nan 0.000 0.464 215 A N 0.190 123.050 122.820 0.067 0.000 1.898 215 A HA -0.149 4.171 4.320 0.000 0.000 0.216 215 A C 2.112 179.779 177.584 0.138 0.000 1.181 215 A CA 0.906 53.004 52.037 0.102 0.000 0.620 215 A CB -0.971 18.127 19.000 0.163 0.000 0.819 215 A HN 0.256 nan 8.150 nan 0.000 0.442 216 F N 1.087 120.986 119.950 -0.086 0.000 2.134 216 F HA -0.010 4.517 4.527 0.000 0.000 0.299 216 F C 2.312 178.123 175.800 0.019 0.000 1.097 216 F CA 1.551 59.501 58.000 -0.083 0.000 1.264 216 F CB -0.564 38.011 39.000 -0.707 0.000 1.001 216 F HN 0.214 nan 8.300 nan 0.000 0.479 217 G N 0.451 109.289 108.800 0.064 0.000 2.422 217 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 217 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 217 G C 1.550 176.472 174.900 0.037 0.000 1.146 217 G CA 0.971 46.098 45.100 0.045 0.000 0.769 217 G HN 0.417 nan 8.290 nan 0.000 0.547 218 L N 1.443 122.669 121.223 0.005 0.000 2.027 218 L HA 0.204 4.544 4.340 0.000 0.000 0.206 218 L C 3.051 179.814 176.870 -0.179 0.000 1.074 218 L CA 2.174 56.988 54.840 -0.042 0.000 0.745 218 L CB -0.965 41.086 42.059 -0.014 0.000 0.898 218 L HN 0.225 nan 8.230 nan 0.000 0.433 219 A N -0.730 121.953 122.820 -0.229 0.000 1.883 219 A HA -0.305 4.016 4.320 0.000 0.000 0.217 219 A C 2.331 179.574 177.584 -0.567 0.000 1.186 219 A CA 2.035 53.780 52.037 -0.487 0.000 0.624 219 A CB -1.361 17.319 19.000 -0.534 0.000 0.822 219 A HN 0.583 nan 8.150 nan 0.000 0.444 220 F N 0.542 120.215 119.950 -0.462 0.000 2.091 220 F HA -0.280 4.247 4.527 0.000 0.000 0.299 220 F C 2.431 178.187 175.800 -0.073 0.000 1.103 220 F CA 2.540 60.454 58.000 -0.142 0.000 1.228 220 F CB -0.311 38.589 39.000 -0.168 0.000 0.984 220 F HN 0.328 nan 8.300 nan 0.000 0.477 221 Q N 0.808 120.568 119.800 -0.067 0.000 2.119 221 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 221 Q C 2.032 177.819 176.000 -0.356 0.000 0.972 221 Q CA 2.168 57.823 55.803 -0.248 0.000 0.847 221 Q CB -0.512 28.038 28.738 -0.312 0.000 0.903 221 Q HN 0.645 nan 8.270 nan 0.000 0.433 222 I N -0.435 119.881 120.570 -0.424 0.000 2.226 222 I HA -0.266 3.904 4.170 0.000 0.000 0.245 222 I C 2.021 177.959 176.117 -0.299 0.000 1.100 222 I CA 1.374 62.374 61.300 -0.499 0.000 1.374 222 I CB -0.481 37.094 38.000 -0.708 0.000 1.057 222 I HN 0.263 nan 8.210 nan 0.000 0.413 223 Y N 1.876 121.908 120.300 -0.447 0.000 2.128 223 Y HA -0.354 4.196 4.550 0.000 0.000 0.284 223 Y C 2.148 177.890 175.900 -0.264 0.000 1.154 223 Y CA 2.173 60.071 58.100 -0.338 0.000 1.149 223 Y CB -0.413 37.829 38.460 -0.363 0.000 0.976 223 Y HN 0.192 nan 8.280 nan 0.000 0.505 224 D N -0.226 119.963 120.400 -0.352 0.000 2.123 224 D HA -0.198 4.442 4.640 0.000 0.000 0.196 224 D C 1.688 177.827 176.300 -0.268 0.000 0.992 224 D CA 1.870 55.638 54.000 -0.387 0.000 0.833 224 D CB -0.256 40.297 40.800 -0.411 0.000 0.954 224 D HN 0.384 nan 8.370 nan 0.000 0.455 225 D N -0.446 119.837 120.400 -0.195 0.000 2.123 225 D HA -0.124 4.516 4.640 0.000 0.000 0.196 225 D C 2.179 178.419 176.300 -0.100 0.000 0.992 225 D CA 0.660 54.611 54.000 -0.081 0.000 0.833 225 D CB -0.228 40.594 40.800 0.037 0.000 0.954 225 D HN 0.355 nan 8.370 nan 0.000 0.455 226 I N 0.378 120.855 120.570 -0.155 0.000 2.179 226 I HA -0.227 3.943 4.170 0.000 0.000 0.242 226 I C 2.387 178.390 176.117 -0.190 0.000 1.088 226 I CA 0.638 61.848 61.300 -0.150 0.000 1.357 226 I CB -0.126 37.777 38.000 -0.162 0.000 1.051 226 I HN 0.009 nan 8.210 nan 0.000 0.409 227 L N 0.180 121.216 121.223 -0.312 0.000 2.042 227 L HA -0.267 4.073 4.340 0.000 0.000 0.210 227 L C 2.237 179.009 176.870 -0.164 0.000 1.076 227 L CA 1.739 56.410 54.840 -0.283 0.000 0.749 227 L CB -0.769 41.045 42.059 -0.409 0.000 0.893 227 L HN 0.307 nan 8.230 nan 0.000 0.432 228 D N -0.185 120.130 120.400 -0.141 0.000 2.097 228 D HA -0.161 4.479 4.640 0.000 0.000 0.195 228 D C 2.156 178.422 176.300 -0.056 0.000 0.989 228 D CA 1.046 54.998 54.000 -0.080 0.000 0.827 228 D CB 0.160 40.925 40.800 -0.058 0.000 0.966 228 D HN -0.019 nan 8.370 nan 0.000 0.456 229 V N -0.292 119.589 119.914 -0.054 0.000 2.295 229 V HA -0.194 3.926 4.120 0.000 0.000 0.246 229 V C 2.504 178.575 176.094 -0.038 0.000 1.049 229 V CA 1.277 63.556 62.300 -0.035 0.000 1.024 229 V CB -0.263 31.545 31.823 -0.025 0.000 0.648 229 V HN 0.167 nan 8.190 nan 0.000 0.447 230 V N -0.479 119.403 119.914 -0.054 0.000 2.548 230 V HA -0.169 3.951 4.120 0.000 0.000 0.249 230 V C 2.465 178.534 176.094 -0.042 0.000 1.055 230 V CA 2.033 64.305 62.300 -0.048 0.000 1.065 230 V CB -0.345 31.442 31.823 -0.061 0.000 0.681 230 V HN 0.543 nan 8.190 nan 0.000 0.462 231 S N 0.139 115.810 115.700 -0.048 0.000 2.423 231 S HA -0.049 4.421 4.470 0.000 0.000 0.231 231 S C 1.205 175.792 174.600 -0.023 0.000 1.014 231 S CA 0.968 59.147 58.200 -0.036 0.000 0.965 231 S CB -0.112 63.063 63.200 -0.041 0.000 0.785 231 S HN 0.772 nan 8.310 nan 0.000 0.495 248 K N -0.383 120.017 120.400 -0.001 0.000 2.137 248 K HA 0.145 4.465 4.320 0.000 0.000 0.202 248 K C 0.191 176.778 176.600 -0.023 0.000 1.052 248 K CA 0.929 57.210 56.287 -0.010 0.000 0.961 248 K CB -0.140 32.355 32.500 -0.009 0.000 0.741 248 K HN 0.150 nan 8.250 nan 0.000 0.452 249 N N 2.534 121.221 118.700 -0.020 0.000 3.303 249 N HA 0.040 4.780 4.740 0.000 0.000 0.304 249 N C -0.887 174.629 175.510 0.011 0.000 1.302 249 N CA 0.426 53.455 53.050 -0.035 0.000 1.213 249 N CB 0.647 39.108 38.487 -0.044 0.000 1.481 249 N HN 0.489 nan 8.380 nan 0.000 0.546 250 T N -4.030 110.533 114.554 0.014 0.000 2.864 250 T HA 0.302 4.652 4.350 0.000 0.000 0.299 250 T C 0.933 175.670 174.700 0.061 0.000 1.166 250 T CA -0.644 61.515 62.100 0.100 0.000 1.007 250 T CB 0.887 69.803 68.868 0.080 0.000 1.219 250 T HN -0.012 nan 8.240 nan 0.000 0.506 251 Y N 1.297 121.634 120.300 0.061 0.000 2.128 251 Y HA 0.065 4.615 4.550 0.000 0.000 0.284 251 Y C -0.725 175.175 175.900 -0.000 0.000 1.154 251 Y CA 1.735 59.853 58.100 0.029 0.000 1.149 251 Y CB -1.709 36.759 38.460 0.013 0.000 0.976 251 Y HN 0.544 nan 8.280 nan 0.000 0.505 252 P HA -0.122 nan 4.420 nan 0.000 0.218 252 P C 1.698 179.010 177.300 0.021 0.000 1.149 252 P CA 2.078 65.211 63.100 0.055 0.000 0.817 252 P CB -0.295 31.422 31.700 0.029 0.000 0.785 253 G N 0.045 108.851 108.800 0.010 0.000 2.432 253 G HA2 -0.217 3.744 3.960 0.000 0.000 0.219 253 G HA3 -0.217 3.744 3.960 0.000 0.000 0.219 253 G C 1.500 176.379 174.900 -0.034 0.000 1.135 253 G CA 0.796 45.888 45.100 -0.013 0.000 0.767 253 G HN 0.211 nan 8.290 nan 0.000 0.550 254 K N -0.224 120.139 120.400 -0.061 0.000 2.242 254 K HA 0.297 4.617 4.320 0.000 0.000 0.200 254 K C 2.050 178.619 176.600 -0.052 0.000 1.050 254 K CA 0.346 56.582 56.287 -0.086 0.000 0.981 254 K CB 0.047 32.443 32.500 -0.174 0.000 0.795 254 K HN 0.367 nan 8.250 nan 0.000 0.477 255 L N -0.531 120.679 121.223 -0.021 0.000 2.817 255 L HA 0.268 4.608 4.340 0.000 0.000 0.248 255 L C 0.509 177.388 176.870 0.015 0.000 1.133 255 L CA -0.035 54.809 54.840 0.007 0.000 0.935 255 L CB 0.445 42.533 42.059 0.048 0.000 1.266 255 L HN 0.226 nan 8.230 nan 0.000 0.535 256 G N 0.574 109.381 108.800 0.013 0.000 2.758 256 G HA2 -0.255 3.705 3.960 0.000 0.000 0.686 256 G HA3 -0.255 3.705 3.960 0.000 0.000 0.686 256 G C -0.037 174.874 174.900 0.019 0.000 1.389 256 G CA -0.192 44.915 45.100 0.011 0.000 0.845 256 G HN -0.023 nan 8.290 nan 0.000 0.572 257 L N 0.885 122.114 121.223 0.010 0.000 2.093 257 L HA 0.067 4.407 4.340 0.000 0.000 0.208 257 L C 2.897 179.770 176.870 0.005 0.000 1.085 257 L CA 1.955 56.798 54.840 0.006 0.000 0.755 257 L CB -0.405 41.652 42.059 -0.004 0.000 0.904 257 L HN 0.677 nan 8.230 nan 0.000 0.435 258 I N -0.390 120.183 120.570 0.005 0.000 2.202 258 I HA -0.165 4.005 4.170 0.000 0.000 0.242 258 I C 2.564 178.686 176.117 0.009 0.000 1.091 258 I CA 1.465 62.768 61.300 0.004 0.000 1.368 258 I CB -2.198 35.804 38.000 0.004 0.000 1.058 258 I HN 0.360 nan 8.210 nan 0.000 0.410 259 G N 0.615 109.426 108.800 0.019 0.000 2.442 259 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 259 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 259 G C 1.853 176.783 174.900 0.050 0.000 1.141 259 G CA 1.028 46.147 45.100 0.031 0.000 0.763 259 G HN 0.496 nan 8.290 nan 0.000 0.554 260 A N 1.100 123.956 122.820 0.060 0.000 1.898 260 A HA -0.060 4.260 4.320 0.000 0.000 0.216 260 A C 2.273 179.846 177.584 -0.019 0.000 1.181 260 A CA 1.631 53.714 52.037 0.077 0.000 0.620 260 A CB -0.439 18.616 19.000 0.091 0.000 0.819 260 A HN 0.367 nan 8.150 nan 0.000 0.442 261 N N -0.623 118.062 118.700 -0.025 0.000 2.120 261 N HA -0.191 4.549 4.740 0.000 0.000 0.188 261 N C 1.963 177.435 175.510 -0.063 0.000 1.024 261 N CA 1.685 54.704 53.050 -0.051 0.000 0.852 261 N CB -0.224 38.244 38.487 -0.032 0.000 1.003 261 N HN 0.595 nan 8.380 nan 0.000 0.424 262 Q N 1.282 121.060 119.800 -0.036 0.000 2.096 262 Q HA -0.017 4.323 4.340 0.000 0.000 0.204 262 Q C 1.853 177.819 176.000 -0.058 0.000 0.982 262 Q CA 1.833 57.614 55.803 -0.036 0.000 0.850 262 Q CB -0.427 28.307 28.738 -0.006 0.000 0.901 262 Q HN 0.344 nan 8.270 nan 0.000 0.422 263 A N -0.033 122.761 122.820 -0.044 0.000 1.902 263 A HA -0.131 4.189 4.320 0.000 0.000 0.217 263 A C 1.983 179.464 177.584 -0.173 0.000 1.181 263 A CA 1.426 53.424 52.037 -0.064 0.000 0.623 263 A CB -0.844 18.165 19.000 0.014 0.000 0.818 263 A HN 0.475 nan 8.150 nan 0.000 0.443 264 L N 0.092 121.185 121.223 -0.217 0.000 2.017 264 L HA -0.127 4.213 4.340 0.000 0.000 0.208 264 L C 2.225 178.921 176.870 -0.289 0.000 1.073 264 L CA 1.850 56.516 54.840 -0.290 0.000 0.745 264 L CB -0.544 41.353 42.059 -0.268 0.000 0.894 264 L HN 0.434 nan 8.230 nan 0.000 0.432 265 I N -0.319 120.100 120.570 -0.251 0.000 2.226 265 I HA -0.296 3.874 4.170 0.000 0.000 0.245 265 I C 2.039 177.879 176.117 -0.462 0.000 1.100 265 I CA 1.433 62.518 61.300 -0.360 0.000 1.374 265 I CB -0.518 37.332 38.000 -0.250 0.000 1.057 265 I HN 0.300 nan 8.210 nan 0.000 0.413 266 D N 0.262 120.522 120.400 -0.233 0.000 2.117 266 D HA -0.137 4.503 4.640 0.000 0.000 0.197 266 D C 2.235 178.462 176.300 -0.122 0.000 0.987 266 D CA 1.526 55.459 54.000 -0.111 0.000 0.829 266 D CB -0.333 40.444 40.800 -0.038 0.000 0.961 266 D HN 0.273 nan 8.370 nan 0.000 0.460 267 T N 1.020 115.472 114.554 -0.169 0.000 2.737 267 T HA -0.041 4.309 4.350 0.000 0.000 0.265 267 T C 2.245 176.816 174.700 -0.215 0.000 1.038 267 T CA 0.447 62.458 62.100 -0.149 0.000 1.144 267 T CB -0.192 68.572 68.868 -0.174 0.000 0.866 267 T HN 0.136 nan 8.240 nan 0.000 0.434 268 I N 0.782 121.142 120.570 -0.350 0.000 2.113 268 I HA -0.306 3.864 4.170 0.000 0.000 0.242 268 I C 2.418 178.215 176.117 -0.533 0.000 1.064 268 I CA 1.824 62.757 61.300 -0.613 0.000 1.320 268 I CB -0.546 37.165 38.000 -0.481 0.000 1.028 268 I HN 0.443 nan 8.210 nan 0.000 0.406 269 H N -0.024 118.880 119.070 -0.277 0.000 2.352 269 H HA -0.170 4.386 4.556 0.000 0.000 0.299 269 H C 2.565 177.812 175.328 -0.136 0.000 1.097 269 H CA 1.503 57.442 56.048 -0.181 0.000 1.311 269 H CB -0.068 29.632 29.762 -0.103 0.000 1.377 269 H HN 0.429 nan 8.280 nan 0.000 0.504 270 S N 0.146 115.853 115.700 0.011 0.000 2.399 270 S HA -0.106 4.364 4.470 0.000 0.000 0.231 270 S C 2.397 177.029 174.600 0.053 0.000 1.022 270 S CA 0.933 59.150 58.200 0.029 0.000 0.983 270 S CB -0.626 62.593 63.200 0.030 0.000 0.803 270 S HN 0.490 nan 8.310 nan 0.000 0.480 271 G N 0.985 109.796 108.800 0.017 0.000 2.408 271 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 271 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 271 G C 1.530 176.623 174.900 0.323 0.000 1.150 271 G CA 0.623 45.881 45.100 0.264 0.000 0.776 271 G HN 0.610 nan 8.290 nan 0.000 0.542 272 Q N 0.256 120.080 119.800 0.039 0.000 2.084 272 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 272 Q C 3.001 179.052 176.000 0.086 0.000 0.978 272 Q CA 1.272 57.140 55.803 0.108 0.000 0.844 272 Q CB -0.273 28.477 28.738 0.021 0.000 0.898 272 Q HN 0.457 nan 8.270 nan 0.000 0.426 273 A N 1.178 124.030 122.820 0.055 0.000 1.940 273 A HA -0.170 4.150 4.320 0.000 0.000 0.219 273 A C 2.312 179.928 177.584 0.053 0.000 1.176 273 A CA 1.642 53.702 52.037 0.039 0.000 0.631 273 A CB -0.869 18.148 19.000 0.028 0.000 0.814 273 A HN 0.410 nan 8.150 nan 0.000 0.446 274 A N -0.293 122.585 122.820 0.097 0.000 1.940 274 A HA -0.068 4.252 4.320 0.000 0.000 0.219 274 A C 2.116 179.726 177.584 0.043 0.000 1.176 274 A CA 1.532 53.629 52.037 0.099 0.000 0.631 274 A CB -0.583 18.523 19.000 0.176 0.000 0.814 274 A HN 0.488 nan 8.150 nan 0.000 0.446 275 L N -1.275 119.976 121.223 0.047 0.000 2.275 275 L HA -0.172 4.168 4.340 0.000 0.000 0.215 275 L C 2.638 179.451 176.870 -0.096 0.000 1.119 275 L CA 0.926 55.716 54.840 -0.084 0.000 0.790 275 L CB -0.371 41.637 42.059 -0.085 0.000 0.919 275 L HN 0.338 nan 8.230 nan 0.000 0.443 276 Q N 0.161 119.938 119.800 -0.039 0.000 2.226 276 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 276 Q C 2.187 178.160 176.000 -0.046 0.000 0.975 276 Q CA 1.366 57.146 55.803 -0.039 0.000 0.866 276 Q CB -0.562 28.166 28.738 -0.017 0.000 0.915 276 Q HN 0.463 nan 8.270 nan 0.000 0.440 277 G N -0.717 108.057 108.800 -0.044 0.000 2.535 277 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 277 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 277 G C 0.235 175.093 174.900 -0.069 0.000 1.122 277 G CA 0.061 45.137 45.100 -0.040 0.000 0.769 277 G HN 0.217 nan 8.290 nan 0.000 0.549 278 L N 0.874 122.021 121.223 -0.127 0.000 2.395 278 L HA 0.222 4.562 4.340 0.000 0.000 0.269 278 L C -0.837 175.978 176.870 -0.091 0.000 1.133 278 L CA -1.747 53.000 54.840 -0.156 0.000 0.812 278 L CB 1.654 43.531 42.059 -0.303 0.000 1.125 278 L HN -0.056 nan 8.230 nan 0.000 0.452 279 P HA -0.022 nan 4.420 nan 0.000 0.227 279 P C 0.321 177.600 177.300 -0.035 0.000 1.161 279 P CA 0.626 63.707 63.100 -0.032 0.000 0.788 279 P CB 0.101 31.795 31.700 -0.010 0.000 0.822 280 T N -3.361 111.165 114.554 -0.047 0.000 2.885 280 T HA 0.379 4.729 4.350 0.000 0.000 0.285 280 T C 1.243 175.907 174.700 -0.059 0.000 1.019 280 T CA -0.142 61.933 62.100 -0.042 0.000 1.010 280 T CB 1.685 70.535 68.868 -0.030 0.000 1.022 280 T HN -0.047 nan 8.240 nan 0.000 0.466 281 S N 1.059 116.731 115.700 -0.047 0.000 2.402 281 S HA -0.147 4.323 4.470 0.000 0.000 0.229 281 S C 2.112 176.677 174.600 -0.058 0.000 1.021 281 S CA 1.469 59.640 58.200 -0.050 0.000 0.974 281 S CB -1.248 61.931 63.200 -0.034 0.000 0.800 281 S HN 0.930 nan 8.310 nan 0.000 0.484 282 T N 1.315 115.838 114.554 -0.051 0.000 2.746 282 T HA -0.164 4.186 4.350 0.000 0.000 0.267 282 T C 1.972 176.623 174.700 -0.082 0.000 1.039 282 T CA 1.745 63.812 62.100 -0.055 0.000 1.142 282 T CB -0.554 68.293 68.868 -0.036 0.000 0.866 282 T HN 0.605 nan 8.240 nan 0.000 0.444 283 Q N 0.073 119.819 119.800 -0.090 0.000 2.020 283 Q HA -0.080 4.261 4.340 0.000 0.000 0.202 283 Q C 2.758 178.636 176.000 -0.203 0.000 0.982 283 Q CA 1.611 57.334 55.803 -0.134 0.000 0.838 283 Q CB -0.151 28.504 28.738 -0.137 0.000 0.899 283 Q HN 0.527 nan 8.270 nan 0.000 0.423 284 R N 0.569 120.963 120.500 -0.178 0.000 2.080 284 R HA -0.166 4.174 4.340 0.000 0.000 0.236 284 R C 1.826 178.040 176.300 -0.143 0.000 1.137 284 R CA 1.653 57.650 56.100 -0.172 0.000 0.943 284 R CB -0.288 29.947 30.300 -0.108 0.000 0.846 284 R HN 0.305 nan 8.270 nan 0.000 0.431 285 D N 0.381 120.717 120.400 -0.105 0.000 2.144 285 D HA -0.119 4.521 4.640 0.000 0.000 0.200 285 D C 1.461 177.691 176.300 -0.116 0.000 0.978 285 D CA 1.072 55.023 54.000 -0.082 0.000 0.833 285 D CB -0.382 40.382 40.800 -0.061 0.000 0.961 285 D HN 0.122 nan 8.370 nan 0.000 0.470 286 D N -0.089 120.220 120.400 -0.151 0.000 2.092 286 D HA -0.116 4.524 4.640 0.000 0.000 0.193 286 D C 2.019 178.194 176.300 -0.209 0.000 0.994 286 D CA 0.717 54.601 54.000 -0.194 0.000 0.828 286 D CB -0.141 40.543 40.800 -0.193 0.000 0.963 286 D HN 0.142 nan 8.370 nan 0.000 0.450 287 L N 0.221 121.273 121.223 -0.285 0.000 2.307 287 L HA 0.163 4.503 4.340 0.000 0.000 0.211 287 L C 2.249 178.972 176.870 -0.246 0.000 1.099 287 L CA 0.602 55.187 54.840 -0.425 0.000 0.816 287 L CB -0.576 40.869 42.059 -1.023 0.000 0.952 287 L HN -0.082 nan 8.230 nan 0.000 0.455 288 A N -0.174 122.573 122.820 -0.121 0.000 2.019 288 A HA -0.147 4.173 4.320 0.000 0.000 0.219 288 A C 2.478 180.166 177.584 0.173 0.000 1.164 288 A CA 1.529 53.651 52.037 0.142 0.000 0.644 288 A CB -0.729 18.345 19.000 0.123 0.000 0.805 288 A HN 0.350 nan 8.150 nan 0.000 0.449 289 A N -1.278 121.553 122.820 0.018 0.000 2.019 289 A HA -0.015 4.305 4.320 0.000 0.000 0.219 289 A C 1.802 179.320 177.584 -0.111 0.000 1.164 289 A CA 1.277 53.276 52.037 -0.063 0.000 0.644 289 A CB -0.749 18.131 19.000 -0.200 0.000 0.805 289 A HN 0.481 nan 8.150 nan 0.000 0.449 290 F N -1.388 118.465 119.950 -0.161 0.000 2.269 290 F HA -0.080 4.447 4.527 0.000 0.000 0.301 290 F C 1.684 177.443 175.800 -0.068 0.000 1.082 290 F CA 0.976 58.843 58.000 -0.222 0.000 1.360 290 F CB -0.445 38.241 39.000 -0.523 0.000 1.041 290 F HN 0.245 nan 8.300 nan 0.000 0.512 291 F N -0.021 120.161 119.950 0.387 0.000 2.365 291 F HA -0.168 4.359 4.527 0.000 0.000 0.300 291 F C 2.625 178.529 175.800 0.173 0.000 1.090 291 F CA 1.076 59.298 58.000 0.371 0.000 1.408 291 F CB -1.330 37.909 39.000 0.399 0.000 1.060 291 F HN -0.044 nan 8.300 nan 0.000 0.534 292 S N -1.400 114.426 115.700 0.211 0.000 2.555 292 S HA -0.234 4.236 4.470 0.000 0.000 0.230 292 S C 1.887 176.476 174.600 -0.017 0.000 0.978 292 S CA 0.241 58.498 58.200 0.094 0.000 0.934 292 S CB -1.342 61.888 63.200 0.050 0.000 0.766 292 S HN 0.526 nan 8.310 nan 0.000 0.533 293 Y N 1.852 121.986 120.300 -0.276 0.000 2.241 293 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 293 Y C 1.200 176.792 175.900 -0.513 0.000 1.166 293 Y CA 1.616 59.468 58.100 -0.414 0.000 1.203 293 Y CB -0.346 37.794 38.460 -0.534 0.000 0.977 293 Y HN 0.322 nan 8.280 nan 0.000 0.529 294 F N -0.499 119.399 119.950 -0.087 0.000 2.780 294 F HA -0.004 4.523 4.527 0.000 0.000 0.299 294 F C 1.774 177.509 175.800 -0.109 0.000 1.146 294 F CA 0.327 58.090 58.000 -0.395 0.000 1.428 294 F CB -0.393 38.428 39.000 -0.298 0.000 1.115 294 F HN 0.027 nan 8.300 nan 0.000 0.583 295 D N -0.137 120.308 120.400 0.076 0.000 2.317 295 D HA -0.034 4.606 4.640 0.000 0.000 0.211 295 D C 1.429 177.757 176.300 0.046 0.000 0.966 295 D CA 0.896 54.942 54.000 0.077 0.000 0.876 295 D CB -0.001 40.836 40.800 0.060 0.000 0.927 295 D HN 0.312 nan 8.370 nan 0.000 0.519 296 T N -1.692 112.856 114.554 -0.010 0.000 2.919 296 T HA 0.579 4.929 4.350 0.000 0.000 0.282 296 T C -0.132 174.603 174.700 0.058 0.000 1.020 296 T CA -0.796 61.296 62.100 -0.013 0.000 0.994 296 T CB 2.401 71.219 68.868 -0.083 0.000 1.180 296 T HN -0.263 nan 8.240 nan 0.000 0.566 297 E N -0.093 120.130 120.200 0.039 0.000 2.355 297 E HA 0.804 5.154 4.350 0.000 0.000 0.261 297 E C -0.167 176.450 176.600 0.029 0.000 0.943 297 E CA -1.100 55.343 56.400 0.071 0.000 0.806 297 E CB 1.237 30.953 29.700 0.026 0.000 1.286 297 E HN 0.831 nan 8.360 nan 0.000 0.424 298 R N 0.000 120.517 120.500 0.028 0.000 2.786 298 R HA 0.000 4.340 4.340 0.000 0.000 0.208 298 R CA 0.000 56.116 56.100 0.027 0.000 0.921 298 R CB 0.000 30.338 30.300 0.063 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535