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 3kji_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAVAGKGG VGKTTVAAGL IKIMASDYDK IYAVDGDPDS CLGQTLGLSI DATA SEQUENCE EEAYAITPLI EMKDEIREKT GDGGLLILNP KVDGDLDKYG RYIDDKIFLI DATA SEQUENCE RMGEIKKGGS QCYCRENSFL GSVVSALFLD KKEAVVMDMG AGIEHLTRGT DATA SEQUENCE AKAVDMMIAV IEPNLNSIKT GLNIEKLAGD LGIKKVRYVI NKVRNIKEEK DATA SEQUENCE LIKKHLPEDK ILGIIPYNEL FIELSLKGEE IWQSTNPAFV NLHDIYQKLR DATA SEQUENCE LEVG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 K N 4.747 125.145 120.400 -0.003 0.000 2.389 2 K HA 0.589 4.903 4.320 -0.010 0.000 0.261 2 K C -1.463 175.225 176.600 0.148 0.000 1.014 2 K CA -0.623 55.699 56.287 0.059 0.000 0.920 2 K CB 1.373 33.988 32.500 0.192 0.000 1.149 2 K HN 0.474 nan 8.250 nan 0.000 0.444 3 L N 1.507 122.798 121.223 0.113 0.000 2.334 3 L HA 0.606 4.941 4.340 -0.010 0.000 0.276 3 L C -0.091 176.875 176.870 0.161 0.000 1.014 3 L CA -0.792 54.114 54.840 0.110 0.000 0.815 3 L CB 1.731 43.817 42.059 0.045 0.000 1.268 3 L HN 0.653 nan 8.230 nan 0.000 0.428 4 A N 3.090 125.970 122.820 0.100 0.000 2.330 4 A HA 0.792 5.106 4.320 -0.010 0.000 0.313 4 A C -1.194 176.404 177.584 0.024 0.000 1.124 4 A CA -0.505 51.577 52.037 0.075 0.000 0.774 4 A CB 1.230 20.234 19.000 0.006 0.000 1.198 4 A HN 0.376 nan 8.150 nan 0.000 0.465 5 V N 2.081 122.012 119.914 0.029 0.000 2.350 5 V HA 0.714 4.829 4.120 -0.010 0.000 0.285 5 V C 0.339 176.437 176.094 0.007 0.000 1.014 5 V CA -0.107 62.198 62.300 0.009 0.000 0.831 5 V CB 0.969 32.801 31.823 0.015 0.000 1.000 5 V HN 1.228 nan 8.190 nan 0.000 0.433 6 A N 3.544 126.355 122.820 -0.015 0.000 2.413 6 A HA 1.073 5.388 4.320 -0.010 0.000 0.307 6 A C 0.010 177.586 177.584 -0.014 0.000 1.087 6 A CA -0.175 51.854 52.037 -0.014 0.000 0.750 6 A CB 2.190 21.172 19.000 -0.030 0.000 1.296 6 A HN 1.432 nan 8.150 nan 0.000 0.423 7 G N 0.640 109.437 108.800 -0.004 0.000 2.411 7 G HA2 0.459 4.413 3.960 -0.010 0.000 0.295 7 G HA3 0.459 4.413 3.960 -0.010 0.000 0.295 7 G C -1.340 173.563 174.900 0.004 0.000 1.542 7 G CA -0.835 44.267 45.100 0.003 0.000 0.814 7 G HN 0.596 nan 8.290 nan 0.000 0.557 8 K N 0.047 120.452 120.400 0.007 0.000 2.380 8 K HA 0.347 4.661 4.320 -0.010 0.000 0.267 8 K C 1.126 177.730 176.600 0.007 0.000 0.990 8 K CA 0.302 56.592 56.287 0.005 0.000 0.946 8 K CB 0.710 33.214 32.500 0.007 0.000 0.937 8 K HN 0.797 nan 8.250 nan 0.000 0.491 9 G N 0.169 108.972 108.800 0.005 0.000 2.272 9 G HA2 0.312 4.266 3.960 -0.010 0.000 0.247 9 G HA3 0.312 4.266 3.960 -0.010 0.000 0.247 9 G C 0.861 175.768 174.900 0.011 0.000 1.272 9 G CA 0.488 45.593 45.100 0.008 0.000 0.921 9 G HN 0.754 nan 8.290 nan 0.000 0.495 10 G N 0.291 109.099 108.800 0.013 0.000 2.195 10 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.224 10 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.224 10 G C 1.279 176.189 174.900 0.016 0.000 0.990 10 G CA 0.642 45.752 45.100 0.016 0.000 0.639 10 G HN 1.897 nan 8.290 nan 0.000 0.514 11 V N -1.291 118.632 119.914 0.014 0.000 3.217 11 V HA 0.508 4.622 4.120 -0.010 0.000 0.264 11 V C 1.967 178.062 176.094 0.001 0.000 1.135 11 V CA 1.575 63.885 62.300 0.016 0.000 1.142 11 V CB -0.389 31.447 31.823 0.021 0.000 0.754 11 V HN 2.295 nan 8.190 nan 0.000 0.484 12 G N 1.345 110.141 108.800 -0.007 0.000 2.142 12 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.225 12 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.225 12 G C 0.827 175.727 174.900 0.000 0.000 1.015 12 G CA 0.433 45.514 45.100 -0.032 0.000 0.716 12 G HN 0.706 nan 8.290 nan 0.000 0.508 13 K N 0.086 120.496 120.400 0.017 0.000 2.288 13 K HA 0.010 4.325 4.320 -0.010 0.000 0.201 13 K C 1.848 178.475 176.600 0.044 0.000 1.048 13 K CA 1.898 58.202 56.287 0.028 0.000 0.956 13 K CB -0.498 32.015 32.500 0.021 0.000 0.746 13 K HN 0.285 nan 8.250 nan 0.000 0.461 14 T N 1.062 115.647 114.554 0.050 0.000 2.857 14 T HA -0.046 4.298 4.350 -0.010 0.000 0.266 14 T C 1.664 176.434 174.700 0.117 0.000 1.048 14 T CA 1.810 63.952 62.100 0.069 0.000 1.139 14 T CB -0.217 68.688 68.868 0.062 0.000 0.874 14 T HN 0.368 nan 8.240 nan 0.000 0.455 15 T N 1.935 116.567 114.554 0.131 0.000 2.708 15 T HA -0.068 4.276 4.350 -0.010 0.000 0.266 15 T C 2.179 177.108 174.700 0.382 0.000 1.037 15 T CA 0.886 63.145 62.100 0.265 0.000 1.146 15 T CB -0.521 68.407 68.868 0.101 0.000 0.865 15 T HN 0.136 nan 8.240 nan 0.000 0.435 16 V N 1.750 121.782 119.914 0.196 0.000 2.343 16 V HA -0.178 3.936 4.120 -0.010 0.000 0.247 16 V C 2.902 178.989 176.094 -0.011 0.000 1.051 16 V CA 1.719 64.074 62.300 0.091 0.000 1.036 16 V CB -1.221 30.628 31.823 0.042 0.000 0.654 16 V HN 0.535 nan 8.190 nan 0.000 0.451 17 A N -0.032 122.804 122.820 0.026 0.000 1.902 17 A HA -0.142 4.172 4.320 -0.010 0.000 0.217 17 A C 2.419 179.991 177.584 -0.019 0.000 1.181 17 A CA 2.163 54.199 52.037 -0.001 0.000 0.623 17 A CB -0.780 18.236 19.000 0.028 0.000 0.818 17 A HN 0.583 nan 8.150 nan 0.000 0.443 18 A N -0.565 122.289 122.820 0.056 0.000 1.933 18 A HA 0.142 4.456 4.320 -0.010 0.000 0.218 18 A C 2.390 179.918 177.584 -0.094 0.000 1.175 18 A CA 1.876 53.961 52.037 0.079 0.000 0.628 18 A CB -1.308 17.844 19.000 0.253 0.000 0.814 18 A HN 0.713 nan 8.150 nan 0.000 0.444 19 G N -0.162 108.395 108.800 -0.405 0.000 2.402 19 G HA2 -0.138 3.816 3.960 -0.010 0.000 0.216 19 G HA3 -0.138 3.816 3.960 -0.010 0.000 0.216 19 G C 1.543 176.045 174.900 -0.663 0.000 1.162 19 G CA 0.995 45.404 45.100 -1.151 0.000 0.777 19 G HN 0.429 nan 8.290 nan 0.000 0.539 20 L N -0.004 120.950 121.223 -0.447 0.000 2.056 20 L HA 0.014 4.349 4.340 -0.010 0.000 0.207 20 L C 2.843 179.543 176.870 -0.284 0.000 1.078 20 L CA 0.620 55.254 54.840 -0.344 0.000 0.749 20 L CB -0.375 41.587 42.059 -0.161 0.000 0.901 20 L HN 0.185 nan 8.230 nan 0.000 0.433 21 I N -0.114 120.349 120.570 -0.179 0.000 2.226 21 I HA -0.291 3.873 4.170 -0.010 0.000 0.245 21 I C 2.647 178.697 176.117 -0.112 0.000 1.100 21 I CA 1.090 62.324 61.300 -0.109 0.000 1.374 21 I CB -0.174 37.797 38.000 -0.048 0.000 1.057 21 I HN 0.154 nan 8.210 nan 0.000 0.413 22 K N 1.391 121.715 120.400 -0.126 0.000 2.057 22 K HA -0.111 4.204 4.320 -0.010 0.000 0.207 22 K C 1.833 178.365 176.600 -0.113 0.000 1.049 22 K CA 1.637 57.885 56.287 -0.065 0.000 0.931 22 K CB -0.306 32.191 32.500 -0.004 0.000 0.714 22 K HN 0.272 nan 8.250 nan 0.000 0.440 23 I N -0.248 120.147 120.570 -0.293 0.000 2.286 23 I HA -0.234 3.930 4.170 -0.010 0.000 0.245 23 I C 2.179 178.043 176.117 -0.422 0.000 1.104 23 I CA 1.110 62.139 61.300 -0.451 0.000 1.397 23 I CB -0.208 37.230 38.000 -0.935 0.000 1.072 23 I HN 0.162 nan 8.210 nan 0.000 0.417 24 M N 0.431 119.812 119.600 -0.365 0.000 2.296 24 M HA -0.110 4.364 4.480 -0.010 0.000 0.265 24 M C 2.514 178.893 176.300 0.131 0.000 1.064 24 M CA 1.406 56.687 55.300 -0.032 0.000 1.109 24 M CB -0.419 32.219 32.600 0.063 0.000 1.396 24 M HN 0.286 nan 8.290 nan 0.000 0.430 25 A N 0.649 123.489 122.820 0.035 0.000 1.997 25 A HA -0.239 4.075 4.320 -0.010 0.000 0.221 25 A C 2.295 179.923 177.584 0.072 0.000 1.172 25 A CA 2.445 54.521 52.037 0.064 0.000 0.645 25 A CB -0.932 18.088 19.000 0.033 0.000 0.813 25 A HN 0.613 nan 8.150 nan 0.000 0.454 26 S N -0.543 115.186 115.700 0.048 0.000 2.414 26 S HA -0.086 4.378 4.470 -0.010 0.000 0.227 26 S C 1.157 175.764 174.600 0.012 0.000 1.022 26 S CA 1.093 59.315 58.200 0.036 0.000 0.958 26 S CB -0.334 62.890 63.200 0.040 0.000 0.797 26 S HN 0.482 nan 8.310 nan 0.000 0.493 27 D N 0.236 120.638 120.400 0.004 0.000 2.355 27 D HA 0.213 4.847 4.640 -0.010 0.000 0.218 27 D C -0.508 175.513 176.300 -0.464 0.000 1.004 27 D CA 0.599 54.488 54.000 -0.184 0.000 0.880 27 D CB 0.013 40.709 40.800 -0.175 0.000 0.911 27 D HN 0.492 nan 8.370 nan 0.000 0.528 28 Y N -0.370 119.946 120.300 0.027 0.000 2.576 28 Y HA 0.228 4.773 4.550 -0.007 0.000 0.346 28 Y C 0.912 176.812 175.900 -0.000 0.000 1.018 28 Y CA -1.108 57.000 58.100 0.014 0.000 1.050 28 Y CB 1.485 39.951 38.460 0.010 0.000 1.280 28 Y HN -0.363 nan 8.280 nan 0.000 0.474 29 D N 0.472 120.958 120.400 0.144 0.000 2.277 29 D HA 0.001 4.635 4.640 -0.010 0.000 0.208 29 D C 0.079 176.413 176.300 0.057 0.000 0.962 29 D CA 1.260 55.302 54.000 0.070 0.000 0.865 29 D CB 0.473 41.298 40.800 0.041 0.000 0.939 29 D HN 0.366 nan 8.370 nan 0.000 0.510 30 K N -0.028 120.405 120.400 0.056 0.000 2.562 30 K HA 0.454 4.768 4.320 -0.010 0.000 0.267 30 K C -1.911 174.630 176.600 -0.097 0.000 0.938 30 K CA -0.516 55.756 56.287 -0.024 0.000 0.840 30 K CB 1.600 34.044 32.500 -0.092 0.000 1.390 30 K HN -0.208 nan 8.250 nan 0.000 0.428 31 I N 3.095 123.581 120.570 -0.139 0.000 2.569 31 I HA 0.290 4.454 4.170 -0.010 0.000 0.290 31 I C -1.313 174.699 176.117 -0.174 0.000 1.088 31 I CA -0.995 60.209 61.300 -0.160 0.000 1.047 31 I CB 1.719 39.672 38.000 -0.079 0.000 1.237 31 I HN 0.533 nan 8.210 nan 0.000 0.421 32 Y N 4.064 124.327 120.300 -0.063 0.000 2.367 32 Y HA 0.544 5.088 4.550 -0.010 0.000 0.342 32 Y C 0.606 176.474 175.900 -0.053 0.000 0.979 32 Y CA -0.547 57.532 58.100 -0.035 0.000 1.161 32 Y CB 1.488 39.882 38.460 -0.110 0.000 1.155 32 Y HN 0.580 nan 8.280 nan 0.000 0.503 33 A N 3.984 126.883 122.820 0.132 0.000 2.260 33 A HA 0.686 5.001 4.320 -0.010 0.000 0.308 33 A C -0.963 176.654 177.584 0.055 0.000 1.254 33 A CA -0.585 51.486 52.037 0.057 0.000 0.874 33 A CB 0.193 19.211 19.000 0.030 0.000 1.153 33 A HN 0.513 nan 8.150 nan 0.000 0.527 34 V N 3.332 123.263 119.914 0.028 0.000 2.350 34 V HA 0.224 4.338 4.120 -0.010 0.000 0.285 34 V C -0.486 175.612 176.094 0.006 0.000 1.014 34 V CA -0.717 61.586 62.300 0.004 0.000 0.831 34 V CB 1.501 33.311 31.823 -0.023 0.000 1.000 34 V HN 0.892 nan 8.190 nan 0.000 0.433 35 D N 4.289 124.687 120.400 -0.004 0.000 2.422 35 D HA 0.274 4.908 4.640 -0.010 0.000 0.227 35 D C 0.981 177.283 176.300 0.003 0.000 1.190 35 D CA 0.081 54.087 54.000 0.009 0.000 0.905 35 D CB 1.371 42.175 40.800 0.006 0.000 1.034 35 D HN 0.686 nan 8.370 nan 0.000 0.507 36 G N 2.778 111.603 108.800 0.041 0.000 3.523 36 G HA2 0.066 4.020 3.960 -0.010 0.000 0.270 36 G HA3 0.066 4.020 3.960 -0.010 0.000 0.270 36 G C -0.011 175.013 174.900 0.207 0.000 1.134 36 G CA -0.384 44.783 45.100 0.113 0.000 0.825 36 G HN 0.410 nan 8.290 nan 0.000 0.534 37 D N -0.314 120.150 120.400 0.105 0.000 2.575 37 D HA 0.352 4.986 4.640 -0.010 0.000 0.250 37 D C -2.046 174.284 176.300 0.050 0.000 1.279 37 D CA -1.892 52.151 54.000 0.071 0.000 0.925 37 D CB 2.505 43.334 40.800 0.049 0.000 1.261 37 D HN -0.111 nan 8.370 nan 0.000 0.567 38 P HA 0.027 nan 4.420 nan 0.000 0.225 38 P C 0.493 177.808 177.300 0.025 0.000 1.156 38 P CA 0.450 63.567 63.100 0.029 0.000 0.787 38 P CB 0.405 32.117 31.700 0.021 0.000 0.802 39 D N -0.640 119.773 120.400 0.022 0.000 2.378 39 D HA -0.025 4.609 4.640 -0.010 0.000 0.222 39 D C 0.579 176.894 176.300 0.025 0.000 0.980 39 D CA 0.979 54.991 54.000 0.020 0.000 0.907 39 D CB -0.083 40.725 40.800 0.013 0.000 0.899 39 D HN 0.283 nan 8.370 nan 0.000 0.527 40 S N -1.342 114.376 115.700 0.030 0.000 2.556 40 S HA 0.346 4.810 4.470 -0.010 0.000 0.271 40 S C -0.859 173.764 174.600 0.037 0.000 1.135 40 S CA -1.074 57.147 58.200 0.034 0.000 0.858 40 S CB 1.959 65.180 63.200 0.034 0.000 1.114 40 S HN 0.078 nan 8.310 nan 0.000 0.468 41 C N 4.364 123.688 119.300 0.041 0.000 2.225 41 C HA 0.457 4.911 4.460 -0.010 0.000 0.328 41 C C 1.807 176.825 174.990 0.046 0.000 1.187 41 C CA -0.767 58.276 59.018 0.041 0.000 1.665 41 C CB -1.642 26.125 27.740 0.044 0.000 2.253 41 C HN 1.001 nan 8.230 nan 0.000 0.497 42 L N 4.872 126.120 121.223 0.043 0.000 2.012 42 L HA 0.008 4.342 4.340 -0.010 0.000 0.210 42 L C 2.362 179.262 176.870 0.050 0.000 1.073 42 L CA 2.379 57.249 54.840 0.050 0.000 0.748 42 L CB -0.674 41.408 42.059 0.038 0.000 0.891 42 L HN 0.993 nan 8.230 nan 0.000 0.431 43 G N -1.131 107.688 108.800 0.032 0.000 2.491 43 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.218 43 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.218 43 G C 1.411 176.335 174.900 0.039 0.000 1.180 43 G CA 0.623 45.739 45.100 0.025 0.000 0.774 43 G HN 0.443 nan 8.290 nan 0.000 0.562 44 Q N -0.405 119.421 119.800 0.044 0.000 2.119 44 Q HA -0.095 4.240 4.340 -0.010 0.000 0.201 44 Q C 2.875 178.909 176.000 0.057 0.000 0.972 44 Q CA 1.605 57.435 55.803 0.045 0.000 0.847 44 Q CB -0.220 28.544 28.738 0.043 0.000 0.903 44 Q HN 0.637 nan 8.270 nan 0.000 0.433 45 T N -1.659 112.938 114.554 0.073 0.000 3.113 45 T HA 0.009 4.353 4.350 -0.010 0.000 0.263 45 T C 1.456 176.239 174.700 0.138 0.000 1.143 45 T CA 0.389 62.550 62.100 0.102 0.000 1.090 45 T CB 0.000 68.943 68.868 0.125 0.000 0.922 45 T HN 0.166 nan 8.240 nan 0.000 0.521 46 L N -0.046 121.243 121.223 0.109 0.000 2.592 46 L HA 0.415 4.749 4.340 -0.010 0.000 0.227 46 L C 2.043 178.965 176.870 0.086 0.000 1.127 46 L CA 0.527 55.435 54.840 0.113 0.000 0.884 46 L CB -0.001 42.105 42.059 0.077 0.000 1.065 46 L HN 0.625 nan 8.230 nan 0.000 0.457 47 G N -0.524 108.316 108.800 0.067 0.000 2.255 47 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.196 47 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.196 47 G C 0.243 175.162 174.900 0.032 0.000 0.998 47 G CA -0.539 44.588 45.100 0.046 0.000 0.656 47 G HN 0.092 nan 8.290 nan 0.000 0.490 48 L N 2.157 123.400 121.223 0.033 0.000 2.464 48 L HA 0.524 4.858 4.340 -0.010 0.000 0.264 48 L C 1.547 178.433 176.870 0.027 0.000 1.199 48 L CA 0.217 55.073 54.840 0.026 0.000 0.818 48 L CB 1.003 43.076 42.059 0.023 0.000 1.102 48 L HN 0.478 nan 8.230 nan 0.000 0.473 49 S N 0.602 116.318 115.700 0.026 0.000 2.693 49 S HA 0.352 4.816 4.470 -0.010 0.000 0.276 49 S C 1.169 175.791 174.600 0.036 0.000 1.192 49 S CA -0.803 57.411 58.200 0.025 0.000 0.994 49 S CB 1.077 64.288 63.200 0.018 0.000 1.012 49 S HN 0.518 nan 8.310 nan 0.000 0.550 50 I N 0.943 121.532 120.570 0.031 0.000 2.194 50 I HA -0.235 3.929 4.170 -0.010 0.000 0.246 50 I C 2.456 178.613 176.117 0.067 0.000 1.093 50 I CA 1.805 63.131 61.300 0.043 0.000 1.355 50 I CB -0.584 37.425 38.000 0.015 0.000 1.046 50 I HN 0.693 nan 8.210 nan 0.000 0.413 51 E N 0.948 121.173 120.200 0.041 0.000 2.028 51 E HA -0.203 4.141 4.350 -0.010 0.000 0.191 51 E C 2.033 178.692 176.600 0.097 0.000 0.988 51 E CA 1.227 57.660 56.400 0.055 0.000 0.799 51 E CB -0.280 29.433 29.700 0.021 0.000 0.755 51 E HN 0.470 nan 8.360 nan 0.000 0.447 52 E N 0.635 120.873 120.200 0.063 0.000 2.097 52 E HA -0.241 4.103 4.350 -0.010 0.000 0.196 52 E C 2.086 178.719 176.600 0.056 0.000 1.000 52 E CA 1.182 57.614 56.400 0.052 0.000 0.804 52 E CB -0.269 29.450 29.700 0.031 0.000 0.740 52 E HN 0.286 nan 8.360 nan 0.000 0.454 53 A N 0.864 123.723 122.820 0.065 0.000 1.898 53 A HA -0.197 4.117 4.320 -0.010 0.000 0.216 53 A C 2.052 179.680 177.584 0.075 0.000 1.181 53 A CA 1.303 53.373 52.037 0.054 0.000 0.620 53 A CB -0.745 18.290 19.000 0.058 0.000 0.819 53 A HN 0.411 nan 8.150 nan 0.000 0.442 54 Y N 0.637 120.936 120.300 -0.000 0.000 2.352 54 Y HA 0.030 4.574 4.550 -0.010 0.000 0.292 54 Y C 2.365 178.267 175.900 0.003 0.000 1.136 54 Y CA 0.782 58.883 58.100 0.003 0.000 1.227 54 Y CB -0.272 38.191 38.460 0.005 0.000 0.991 54 Y HN 0.291 nan 8.280 nan 0.000 0.545 55 A N 0.194 123.092 122.820 0.131 0.000 2.119 55 A HA 0.066 4.381 4.320 -0.010 0.000 0.217 55 A C 1.062 178.626 177.584 -0.033 0.000 1.153 55 A CA 0.401 52.475 52.037 0.062 0.000 0.692 55 A CB -0.945 18.108 19.000 0.088 0.000 0.799 55 A HN 0.384 nan 8.150 nan 0.000 0.458 56 I N 2.486 123.023 120.570 -0.057 0.000 2.260 56 I HA 0.040 4.204 4.170 -0.010 0.000 0.297 56 I C -0.148 175.910 176.117 -0.099 0.000 1.143 56 I CA -0.329 60.928 61.300 -0.071 0.000 1.271 56 I CB 0.005 37.957 38.000 -0.079 0.000 1.461 56 I HN -0.022 nan 8.210 nan 0.000 0.530 57 T N 7.230 121.731 114.554 -0.087 0.000 2.905 57 T HA 0.045 4.389 4.350 -0.010 0.000 0.299 57 T C -2.138 172.528 174.700 -0.057 0.000 1.024 57 T CA -0.536 61.508 62.100 -0.093 0.000 1.151 57 T CB -0.113 68.729 68.868 -0.043 0.000 0.987 57 T HN 0.293 nan 8.240 nan 0.000 0.535 58 P HA 0.195 nan 4.420 nan 0.000 0.275 58 P C 0.841 178.136 177.300 -0.009 0.000 1.228 58 P CA -0.666 62.407 63.100 -0.044 0.000 0.786 58 P CB 0.524 32.193 31.700 -0.051 0.000 0.927 59 L N 2.702 123.918 121.223 -0.011 0.000 2.043 59 L HA -0.187 4.147 4.340 -0.010 0.000 0.212 59 L C 2.016 178.958 176.870 0.120 0.000 1.075 59 L CA 1.737 56.598 54.840 0.034 0.000 0.752 59 L CB -1.349 40.630 42.059 -0.134 0.000 0.891 59 L HN 0.422 nan 8.230 nan 0.000 0.432 60 I N -0.512 120.090 120.570 0.053 0.000 2.700 60 I HA -0.234 3.930 4.170 -0.010 0.000 0.261 60 I C 1.978 178.119 176.117 0.040 0.000 1.219 60 I CA 1.337 62.673 61.300 0.061 0.000 1.463 60 I CB -0.275 37.740 38.000 0.025 0.000 1.092 60 I HN 0.374 nan 8.210 nan 0.000 0.452 61 E N -0.750 119.460 120.200 0.016 0.000 2.481 61 E HA 0.132 4.476 4.350 -0.010 0.000 0.198 61 E C 0.789 177.376 176.600 -0.021 0.000 1.027 61 E CA -0.066 56.331 56.400 -0.006 0.000 0.900 61 E CB 0.087 29.771 29.700 -0.028 0.000 0.993 61 E HN 0.440 nan 8.360 nan 0.000 0.482 62 M N 1.852 121.436 119.600 -0.027 0.000 3.706 62 M HA 0.084 4.558 4.480 -0.010 0.000 0.204 62 M C 1.416 177.615 176.300 -0.168 0.000 1.455 62 M CA 0.161 55.409 55.300 -0.087 0.000 1.659 62 M CB -0.112 32.426 32.600 -0.103 0.000 1.076 62 M HN -0.057 nan 8.290 nan 0.000 0.577 63 K N 1.318 121.657 120.400 -0.102 0.000 2.059 63 K HA -0.233 4.082 4.320 -0.010 0.000 0.212 63 K C 1.095 177.616 176.600 -0.132 0.000 1.050 63 K CA 2.255 58.480 56.287 -0.103 0.000 0.927 63 K CB 0.145 32.614 32.500 -0.052 0.000 0.714 63 K HN 0.399 nan 8.250 nan 0.000 0.447 64 D N 0.069 120.405 120.400 -0.106 0.000 2.117 64 D HA -0.156 4.478 4.640 -0.010 0.000 0.197 64 D C 1.926 178.137 176.300 -0.148 0.000 0.987 64 D CA 1.238 55.180 54.000 -0.096 0.000 0.829 64 D CB -0.182 40.585 40.800 -0.054 0.000 0.961 64 D HN 0.378 nan 8.370 nan 0.000 0.460 65 E N 0.807 120.876 120.200 -0.218 0.000 2.047 65 E HA -0.091 4.253 4.350 -0.010 0.000 0.191 65 E C 2.185 178.459 176.600 -0.543 0.000 0.987 65 E CA 0.593 56.796 56.400 -0.329 0.000 0.799 65 E CB -0.338 29.120 29.700 -0.404 0.000 0.752 65 E HN 0.259 nan 8.360 nan 0.000 0.449 66 I N 0.287 120.458 120.570 -0.665 0.000 2.163 66 I HA -0.291 3.873 4.170 -0.010 0.000 0.243 66 I C 2.736 178.693 176.117 -0.267 0.000 1.085 66 I CA 1.520 62.468 61.300 -0.585 0.000 1.347 66 I CB -0.311 37.468 38.000 -0.368 0.000 1.044 66 I HN 0.111 nan 8.210 nan 0.000 0.408 67 R N 0.954 121.342 120.500 -0.187 0.000 2.081 67 R HA -0.255 4.079 4.340 -0.010 0.000 0.235 67 R C 2.266 178.514 176.300 -0.088 0.000 1.131 67 R CA 2.029 58.066 56.100 -0.106 0.000 0.960 67 R CB -0.170 30.082 30.300 -0.080 0.000 0.856 67 R HN 0.293 nan 8.270 nan 0.000 0.436 68 E N 0.824 120.963 120.200 -0.101 0.000 2.051 68 E HA -0.177 4.167 4.350 -0.010 0.000 0.192 68 E C 1.572 178.144 176.600 -0.046 0.000 0.991 68 E CA 1.611 57.974 56.400 -0.062 0.000 0.799 68 E CB 0.021 29.690 29.700 -0.052 0.000 0.748 68 E HN 0.127 nan 8.360 nan 0.000 0.449 69 K N -0.171 120.183 120.400 -0.076 0.000 2.155 69 K HA -0.018 4.296 4.320 -0.010 0.000 0.203 69 K C 2.160 178.765 176.600 0.009 0.000 1.052 69 K CA 1.639 57.921 56.287 -0.009 0.000 0.948 69 K CB -0.605 31.908 32.500 0.022 0.000 0.728 69 K HN 0.480 nan 8.250 nan 0.000 0.448 70 T N -1.827 112.716 114.554 -0.019 0.000 3.148 70 T HA 0.259 4.603 4.350 -0.010 0.000 0.253 70 T C 0.922 175.621 174.700 -0.001 0.000 1.134 70 T CA 0.340 62.442 62.100 0.003 0.000 1.051 70 T CB -0.081 68.787 68.868 -0.000 0.000 0.959 70 T HN 0.336 nan 8.240 nan 0.000 0.525 71 G N 1.673 110.467 108.800 -0.009 0.000 2.795 71 G HA2 0.201 4.155 3.960 -0.010 0.000 0.664 71 G HA3 0.201 4.155 3.960 -0.010 0.000 0.664 71 G C -1.040 173.852 174.900 -0.012 0.000 1.381 71 G CA -0.258 44.838 45.100 -0.007 0.000 0.853 71 G HN 1.033 nan 8.290 nan 0.000 0.545 72 D N -2.540 117.854 120.400 -0.010 0.000 2.851 72 D HA 0.649 5.283 4.640 -0.010 0.000 0.339 72 D C 0.942 177.237 176.300 -0.008 0.000 1.347 72 D CA 0.821 54.814 54.000 -0.011 0.000 0.888 72 D CB 0.649 41.440 40.800 -0.015 0.000 1.431 72 D HN 2.402 nan 8.370 nan 0.000 0.509 73 G N -1.415 107.380 108.800 -0.009 0.000 2.198 73 G HA2 0.229 4.183 3.960 -0.010 0.000 0.260 73 G HA3 0.229 4.183 3.960 -0.010 0.000 0.260 73 G C 1.164 176.060 174.900 -0.006 0.000 1.025 73 G CA 1.247 46.343 45.100 -0.007 0.000 0.769 73 G HN 1.831 nan 8.290 nan 0.000 0.507 74 G N -2.317 106.479 108.800 -0.007 0.000 2.254 74 G HA2 -0.072 3.882 3.960 -0.010 0.000 0.225 74 G HA3 -0.072 3.882 3.960 -0.010 0.000 0.225 74 G C 0.420 175.317 174.900 -0.004 0.000 1.003 74 G CA 0.366 45.463 45.100 -0.006 0.000 0.622 74 G HN 1.305 nan 8.290 nan 0.000 0.507 75 L N 0.742 121.963 121.223 -0.003 0.000 2.461 75 L HA 0.620 4.954 4.340 -0.010 0.000 0.272 75 L C 0.704 177.573 176.870 -0.001 0.000 1.197 75 L CA 0.404 55.243 54.840 -0.001 0.000 0.836 75 L CB 1.223 43.282 42.059 0.000 0.000 1.105 75 L HN 0.303 nan 8.230 nan 0.000 0.477 76 L N 5.415 126.640 121.223 0.003 0.000 2.492 76 L HA 0.411 4.745 4.340 -0.010 0.000 0.259 76 L C -0.973 175.904 176.870 0.012 0.000 1.229 76 L CA -0.165 54.678 54.840 0.005 0.000 0.903 76 L CB 0.561 42.622 42.059 0.003 0.000 1.114 76 L HN 0.493 nan 8.230 nan 0.000 0.494 77 I N 4.239 124.819 120.570 0.016 0.000 2.287 77 I HA 0.102 4.266 4.170 -0.010 0.000 0.290 77 I C 0.716 176.853 176.117 0.034 0.000 1.069 77 I CA -0.436 60.879 61.300 0.024 0.000 1.237 77 I CB 1.199 39.214 38.000 0.026 0.000 1.418 77 I HN 0.457 nan 8.210 nan 0.000 0.481 78 L N 5.077 126.320 121.223 0.033 0.000 2.592 78 L HA 0.187 4.521 4.340 -0.010 0.000 0.227 78 L C 0.393 177.290 176.870 0.044 0.000 1.127 78 L CA 0.788 55.653 54.840 0.041 0.000 0.884 78 L CB -1.429 40.650 42.059 0.033 0.000 1.065 78 L HN 0.616 nan 8.230 nan 0.000 0.457 79 N N 0.842 119.567 118.700 0.042 0.000 2.672 79 N HA 0.170 4.904 4.740 -0.010 0.000 0.295 79 N C -2.345 173.194 175.510 0.047 0.000 1.924 79 N CA -0.718 52.356 53.050 0.040 0.000 0.851 79 N CB 1.495 39.999 38.487 0.027 0.000 1.281 79 N HN 0.099 nan 8.380 nan 0.000 0.494 80 P HA 0.049 nan 4.420 nan 0.000 0.272 80 P C -0.695 176.653 177.300 0.079 0.000 1.223 80 P CA -0.125 63.022 63.100 0.078 0.000 0.784 80 P CB 1.447 33.214 31.700 0.111 0.000 0.923 81 K N 1.296 121.738 120.400 0.070 0.000 2.258 81 K HA 0.277 4.591 4.320 -0.010 0.000 0.284 81 K C 0.497 177.152 176.600 0.092 0.000 1.051 81 K CA -0.468 55.856 56.287 0.061 0.000 0.923 81 K CB 0.429 32.955 32.500 0.042 0.000 1.046 81 K HN 0.353 nan 8.250 nan 0.000 0.474 82 V N 0.516 120.484 119.914 0.090 0.000 3.392 82 V HA 0.061 4.175 4.120 -0.010 0.000 0.294 82 V C 1.054 177.181 176.094 0.054 0.000 1.561 82 V CA 0.308 62.693 62.300 0.142 0.000 1.056 82 V CB 0.138 32.118 31.823 0.262 0.000 0.882 82 V HN 0.871 nan 8.190 nan 0.000 0.440 83 D N 3.035 123.437 120.400 0.003 0.000 2.133 83 D HA -0.141 4.493 4.640 -0.010 0.000 0.195 83 D C 1.976 178.229 176.300 -0.078 0.000 0.997 83 D CA 2.147 56.117 54.000 -0.049 0.000 0.840 83 D CB -0.913 39.863 40.800 -0.039 0.000 0.947 83 D HN 0.541 nan 8.370 nan 0.000 0.452 84 G N -0.397 108.370 108.800 -0.055 0.000 2.679 84 G HA2 -0.137 3.817 3.960 -0.010 0.000 0.212 84 G HA3 -0.137 3.817 3.960 -0.010 0.000 0.212 84 G C 1.005 175.832 174.900 -0.123 0.000 1.137 84 G CA 0.450 45.508 45.100 -0.070 0.000 0.787 84 G HN 0.278 nan 8.290 nan 0.000 0.534 85 D N -0.192 120.101 120.400 -0.180 0.000 2.433 85 D HA 0.133 4.767 4.640 -0.010 0.000 0.211 85 D C 2.350 178.178 176.300 -0.787 0.000 1.114 85 D CA -0.312 53.459 54.000 -0.381 0.000 0.837 85 D CB 0.535 41.164 40.800 -0.285 0.000 0.984 85 D HN 0.242 nan 8.370 nan 0.000 0.505 86 L N 1.135 122.048 121.223 -0.516 0.000 2.021 86 L HA -0.207 4.127 4.340 -0.010 0.000 0.215 86 L C 1.585 178.202 176.870 -0.422 0.000 1.074 86 L CA 1.306 55.868 54.840 -0.462 0.000 0.760 86 L CB -0.407 41.426 42.059 -0.376 0.000 0.889 86 L HN -0.087 nan 8.230 nan 0.000 0.433 87 D N 0.093 120.241 120.400 -0.420 0.000 2.392 87 D HA -0.105 4.529 4.640 -0.010 0.000 0.228 87 D C 1.676 177.965 176.300 -0.018 0.000 1.003 87 D CA 0.931 54.661 54.000 -0.450 0.000 0.917 87 D CB 0.015 40.565 40.800 -0.417 0.000 0.890 87 D HN 0.393 nan 8.370 nan 0.000 0.532 88 K N -0.388 119.908 120.400 -0.173 0.000 2.374 88 K HA 0.043 4.357 4.320 -0.010 0.000 0.196 88 K C 0.245 176.957 176.600 0.187 0.000 1.023 88 K CA 0.036 56.308 56.287 -0.025 0.000 1.103 88 K CB 0.506 32.929 32.500 -0.129 0.000 0.848 88 K HN 0.106 nan 8.250 nan 0.000 0.528 89 Y N 0.079 120.506 120.300 0.210 0.000 2.571 89 Y HA 0.359 4.903 4.550 -0.010 0.000 0.275 89 Y C 0.928 176.928 175.900 0.167 0.000 1.179 89 Y CA -0.931 57.275 58.100 0.177 0.000 1.242 89 Y CB 0.634 39.170 38.460 0.127 0.000 1.126 89 Y HN 0.009 nan 8.280 nan 0.000 0.524 90 G N -0.576 108.417 108.800 0.321 0.000 2.494 90 G HA2 0.573 4.527 3.960 -0.010 0.000 0.308 90 G HA3 0.573 4.527 3.960 -0.010 0.000 0.308 90 G C -1.390 173.232 174.900 -0.463 0.000 1.263 90 G CA -0.994 44.046 45.100 -0.099 0.000 0.840 90 G HN -0.192 nan 8.290 nan 0.000 0.479 91 R N -1.139 118.830 120.500 -0.886 0.000 2.795 91 R HA 0.451 4.785 4.340 -0.010 0.000 0.275 91 R C -1.622 174.136 176.300 -0.902 0.000 0.981 91 R CA -0.790 54.916 56.100 -0.656 0.000 0.917 91 R CB 1.521 31.676 30.300 -0.241 0.000 1.202 91 R HN 0.526 nan 8.270 nan 0.000 0.469 92 Y N 1.474 121.564 120.300 -0.350 0.000 2.359 92 Y HA 0.181 4.725 4.550 -0.011 0.000 0.334 92 Y C 1.892 177.730 175.900 -0.104 0.000 1.058 92 Y CA 0.139 58.164 58.100 -0.125 0.000 1.244 92 Y CB 0.639 39.140 38.460 0.067 0.000 1.187 92 Y HN 0.523 nan 8.280 nan 0.000 0.510 93 I N 1.692 122.293 120.570 0.052 0.000 2.286 93 I HA -0.197 3.967 4.170 -0.010 0.000 0.245 93 I C 0.374 176.536 176.117 0.074 0.000 1.104 93 I CA 1.318 62.639 61.300 0.035 0.000 1.397 93 I CB -0.014 37.997 38.000 0.019 0.000 1.072 93 I HN 0.710 nan 8.210 nan 0.000 0.417 94 D N -1.547 118.921 120.400 0.112 0.000 3.096 94 D HA 0.012 4.646 4.640 -0.010 0.000 0.277 94 D C 0.166 176.517 176.300 0.086 0.000 1.256 94 D CA -0.345 53.701 54.000 0.078 0.000 1.044 94 D CB -0.292 40.539 40.800 0.052 0.000 1.318 94 D HN -0.014 nan 8.370 nan 0.000 0.622 95 D N -0.827 119.584 120.400 0.018 0.000 2.349 95 D HA -0.010 4.624 4.640 -0.010 0.000 0.224 95 D C 0.755 177.065 176.300 0.016 0.000 1.029 95 D CA 0.463 54.430 54.000 -0.055 0.000 0.879 95 D CB 0.358 41.119 40.800 -0.065 0.000 0.906 95 D HN 0.307 nan 8.370 nan 0.000 0.528 96 K N -0.357 120.105 120.400 0.102 0.000 2.474 96 K HA 0.280 4.594 4.320 -0.010 0.000 0.202 96 K C 0.499 177.187 176.600 0.146 0.000 1.248 96 K CA -0.081 56.275 56.287 0.115 0.000 0.946 96 K CB 1.563 34.104 32.500 0.067 0.000 1.102 96 K HN 0.045 nan 8.250 nan 0.000 0.541 97 I N 1.937 122.601 120.570 0.156 0.000 2.312 97 I HA 0.199 4.363 4.170 -0.010 0.000 0.290 97 I C -0.902 175.279 176.117 0.106 0.000 1.008 97 I CA -0.750 60.610 61.300 0.100 0.000 1.226 97 I CB 0.764 38.797 38.000 0.056 0.000 1.371 97 I HN -0.105 nan 8.210 nan 0.000 0.468 98 F N 7.980 127.838 119.950 -0.152 0.000 2.388 98 F HA 0.505 5.026 4.527 -0.010 0.000 0.358 98 F C -0.704 175.043 175.800 -0.087 0.000 1.122 98 F CA -0.793 57.036 58.000 -0.286 0.000 1.056 98 F CB 1.187 39.843 39.000 -0.573 0.000 1.155 98 F HN 0.271 nan 8.300 nan 0.000 0.461 99 L N 7.714 128.692 121.223 -0.407 0.000 2.275 99 L HA 0.615 4.949 4.340 -0.010 0.000 0.288 99 L C -1.199 175.559 176.870 -0.188 0.000 1.046 99 L CA -0.154 54.570 54.840 -0.194 0.000 0.805 99 L CB 0.771 42.734 42.059 -0.161 0.000 1.193 99 L HN 0.522 nan 8.230 nan 0.000 0.426 100 I N 5.226 125.792 120.570 -0.007 0.000 2.465 100 I HA 0.477 4.641 4.170 -0.010 0.000 0.291 100 I C -0.424 175.679 176.117 -0.023 0.000 1.014 100 I CA -0.750 60.562 61.300 0.020 0.000 1.093 100 I CB 1.732 39.783 38.000 0.084 0.000 1.267 100 I HN 0.540 nan 8.210 nan 0.000 0.431 101 R N 5.761 126.240 120.500 -0.035 0.000 2.295 101 R HA 0.429 4.763 4.340 -0.010 0.000 0.324 101 R C 0.502 176.764 176.300 -0.063 0.000 0.968 101 R CA -0.867 55.206 56.100 -0.044 0.000 0.837 101 R CB 1.713 31.987 30.300 -0.043 0.000 1.133 101 R HN 0.553 nan 8.270 nan 0.000 0.450 102 M N 1.122 120.669 119.600 -0.087 0.000 2.059 102 M HA 0.022 4.496 4.480 -0.010 0.000 0.259 102 M C 1.082 177.351 176.300 -0.052 0.000 1.072 102 M CA 1.595 56.819 55.300 -0.128 0.000 1.117 102 M CB -1.087 31.371 32.600 -0.236 0.000 1.320 102 M HN 0.947 nan 8.290 nan 0.000 0.408 103 G N 0.425 109.217 108.800 -0.013 0.000 2.662 103 G HA2 -0.138 3.816 3.960 -0.010 0.000 0.686 103 G HA3 -0.138 3.816 3.960 -0.010 0.000 0.686 103 G C -0.688 174.226 174.900 0.024 0.000 1.271 103 G CA -0.402 44.697 45.100 -0.001 0.000 0.816 103 G HN 0.433 nan 8.290 nan 0.000 0.608 104 E N -0.498 119.704 120.200 0.004 0.000 2.480 104 E HA 0.309 4.653 4.350 -0.010 0.000 0.258 104 E C 0.793 177.371 176.600 -0.038 0.000 0.984 104 E CA 0.069 56.462 56.400 -0.013 0.000 0.930 104 E CB 0.207 29.889 29.700 -0.030 0.000 0.936 104 E HN 0.478 nan 8.360 nan 0.000 0.466 105 I N 5.874 126.416 120.570 -0.047 0.000 2.291 105 I HA 0.109 4.274 4.170 -0.010 0.000 0.292 105 I C 0.457 176.461 176.117 -0.190 0.000 1.064 105 I CA -0.326 60.921 61.300 -0.089 0.000 1.269 105 I CB 0.538 38.495 38.000 -0.072 0.000 1.418 105 I HN 0.386 nan 8.210 nan 0.000 0.485 106 K N 6.163 126.353 120.400 -0.351 0.000 2.118 106 K HA 0.489 4.803 4.320 -0.010 0.000 0.264 106 K C -0.360 175.858 176.600 -0.637 0.000 1.000 106 K CA -0.716 55.237 56.287 -0.557 0.000 0.929 106 K CB 1.487 33.496 32.500 -0.818 0.000 1.021 106 K HN 0.406 nan 8.250 nan 0.000 0.463 107 K N -1.357 118.808 120.400 -0.392 0.000 2.439 107 K HA 0.669 4.983 4.320 -0.010 0.000 0.260 107 K C -0.874 175.732 176.600 0.010 0.000 1.032 107 K CA -0.695 55.519 56.287 -0.121 0.000 0.882 107 K CB 2.079 34.535 32.500 -0.072 0.000 1.420 107 K HN 0.586 nan 8.250 nan 0.000 0.455 108 G N 0.583 109.471 108.800 0.146 0.000 2.599 108 G HA2 0.351 4.305 3.960 -0.010 0.000 0.235 108 G HA3 0.351 4.305 3.960 -0.010 0.000 0.235 108 G C 0.663 175.682 174.900 0.197 0.000 3.235 108 G CA 0.125 45.331 45.100 0.177 0.000 0.824 108 G HN 1.287 nan 8.290 nan 0.000 0.510 109 G N 1.306 110.173 108.800 0.112 0.000 3.351 109 G HA2 -0.417 3.537 3.960 -0.010 0.000 0.389 109 G HA3 -0.417 3.537 3.960 -0.010 0.000 0.389 109 G C 1.919 176.844 174.900 0.042 0.000 2.097 109 G CA 1.875 47.015 45.100 0.066 0.000 2.376 109 G HN 1.744 nan 8.290 nan 0.000 0.948 110 S N 1.227 116.945 115.700 0.030 0.000 2.701 110 S HA 0.356 4.820 4.470 -0.010 0.000 0.220 110 S C 0.705 175.270 174.600 -0.058 0.000 0.954 110 S CA 1.009 59.204 58.200 -0.008 0.000 0.936 110 S CB 0.233 63.432 63.200 -0.001 0.000 0.777 110 S HN 0.752 nan 8.310 nan 0.000 0.518 111 Q N -0.730 119.007 119.800 -0.105 0.000 2.626 111 Q HA 0.437 4.771 4.340 -0.010 0.000 0.300 111 Q C -1.488 174.313 176.000 -0.331 0.000 0.988 111 Q CA -0.834 54.816 55.803 -0.256 0.000 0.761 111 Q CB 1.901 30.385 28.738 -0.424 0.000 1.494 111 Q HN 0.294 nan 8.270 nan 0.000 0.439 112 C N 0.889 119.965 119.300 -0.374 0.000 2.273 112 C HA 0.524 4.978 4.460 -0.010 0.000 0.328 112 C C -0.378 174.374 174.990 -0.396 0.000 1.275 112 C CA -0.077 58.779 59.018 -0.269 0.000 1.704 112 C CB -0.872 26.784 27.740 -0.140 0.000 2.326 112 C HN 0.848 nan 8.230 nan 0.000 0.517 113 Y N 3.045 123.349 120.300 0.006 0.000 2.557 113 Y HA 0.180 4.725 4.550 -0.010 0.000 0.247 113 Y C 2.178 178.088 175.900 0.016 0.000 1.164 113 Y CA -0.145 57.962 58.100 0.011 0.000 1.218 113 Y CB -0.461 38.006 38.460 0.012 0.000 1.210 113 Y HN 0.797 nan 8.280 nan 0.000 0.529 114 C N 0.092 119.459 119.300 0.111 0.000 2.401 114 C HA -0.246 4.208 4.460 -0.010 0.000 0.276 114 C C 2.648 177.686 174.990 0.080 0.000 1.233 114 C CA 1.447 60.514 59.018 0.082 0.000 1.753 114 C CB -0.884 26.881 27.740 0.042 0.000 2.029 114 C HN 0.540 nan 8.230 nan 0.000 0.478 115 R N 0.795 121.334 120.500 0.065 0.000 2.075 115 R HA -0.109 4.225 4.340 -0.010 0.000 0.232 115 R C 2.061 178.421 176.300 0.100 0.000 1.126 115 R CA 1.426 57.562 56.100 0.061 0.000 0.963 115 R CB -0.316 29.998 30.300 0.022 0.000 0.858 115 R HN 0.523 nan 8.270 nan 0.000 0.435 116 E N 0.824 121.097 120.200 0.122 0.000 2.017 116 E HA -0.138 4.206 4.350 -0.010 0.000 0.193 116 E C 1.559 178.255 176.600 0.159 0.000 0.997 116 E CA 1.479 57.970 56.400 0.153 0.000 0.804 116 E CB -0.314 29.492 29.700 0.177 0.000 0.757 116 E HN 0.387 nan 8.360 nan 0.000 0.448 117 N N -0.223 118.556 118.700 0.131 0.000 2.289 117 N HA -0.127 4.607 4.740 -0.010 0.000 0.184 117 N C 1.659 177.218 175.510 0.082 0.000 1.016 117 N CA 0.822 53.928 53.050 0.093 0.000 0.872 117 N CB -0.073 38.463 38.487 0.082 0.000 0.973 117 N HN -0.008 nan 8.380 nan 0.000 0.433 118 S N 0.258 116.018 115.700 0.101 0.000 2.387 118 S HA -0.093 4.371 4.470 -0.010 0.000 0.226 118 S C 1.594 176.266 174.600 0.120 0.000 1.026 118 S CA 0.618 58.872 58.200 0.091 0.000 0.972 118 S CB -0.261 62.992 63.200 0.088 0.000 0.814 118 S HN 0.352 nan 8.310 nan 0.000 0.477 119 F N 2.510 122.449 119.950 -0.019 0.000 2.113 119 F HA 0.109 4.631 4.527 -0.009 0.000 0.297 119 F C 1.822 177.582 175.800 -0.066 0.000 1.103 119 F CA 1.218 59.186 58.000 -0.052 0.000 1.248 119 F CB -0.560 38.389 39.000 -0.085 0.000 0.999 119 F HN 0.156 nan 8.300 nan 0.000 0.475 120 L N -0.084 121.040 121.223 -0.165 0.000 2.042 120 L HA -0.173 4.161 4.340 -0.010 0.000 0.210 120 L C 2.708 179.455 176.870 -0.205 0.000 1.076 120 L CA 1.657 56.335 54.840 -0.270 0.000 0.749 120 L CB -2.007 39.997 42.059 -0.091 0.000 0.893 120 L HN 0.364 nan 8.230 nan 0.000 0.432 121 G N 0.021 108.769 108.800 -0.085 0.000 2.422 121 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.218 121 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.218 121 G C 1.824 176.686 174.900 -0.063 0.000 1.146 121 G CA 1.055 46.127 45.100 -0.045 0.000 0.769 121 G HN 0.525 nan 8.290 nan 0.000 0.547 122 S N -0.008 115.642 115.700 -0.083 0.000 2.406 122 S HA -0.015 4.450 4.470 -0.010 0.000 0.228 122 S C 2.265 176.800 174.600 -0.108 0.000 1.020 122 S CA 1.190 59.356 58.200 -0.058 0.000 0.965 122 S CB -0.215 62.987 63.200 0.004 0.000 0.798 122 S HN 0.083 nan 8.310 nan 0.000 0.488 123 V N 1.774 121.544 119.914 -0.240 0.000 2.307 123 V HA -0.099 4.015 4.120 -0.010 0.000 0.245 123 V C 2.685 178.684 176.094 -0.158 0.000 1.045 123 V CA 1.583 63.737 62.300 -0.244 0.000 1.024 123 V CB -0.707 30.852 31.823 -0.439 0.000 0.651 123 V HN 0.465 nan 8.190 nan 0.000 0.449 124 V N -0.486 119.358 119.914 -0.117 0.000 2.407 124 V HA -0.244 3.871 4.120 -0.010 0.000 0.248 124 V C 2.623 178.793 176.094 0.128 0.000 1.055 124 V CA 2.322 64.637 62.300 0.024 0.000 1.049 124 V CB -0.617 31.226 31.823 0.033 0.000 0.662 124 V HN 0.595 nan 8.190 nan 0.000 0.455 125 S N -0.353 115.372 115.700 0.041 0.000 2.383 125 S HA -0.098 4.366 4.470 -0.010 0.000 0.227 125 S C 2.114 176.733 174.600 0.031 0.000 1.026 125 S CA 1.347 59.581 58.200 0.055 0.000 0.981 125 S CB -0.221 62.989 63.200 0.017 0.000 0.818 125 S HN 0.607 nan 8.310 nan 0.000 0.472 126 A N 1.150 123.952 122.820 -0.029 0.000 1.930 126 A HA 0.118 4.432 4.320 -0.010 0.000 0.217 126 A C 2.138 179.640 177.584 -0.137 0.000 1.175 126 A CA 1.094 53.088 52.037 -0.071 0.000 0.627 126 A CB -0.641 18.306 19.000 -0.089 0.000 0.815 126 A HN 0.553 nan 8.150 nan 0.000 0.443 127 L N -2.265 118.839 121.223 -0.199 0.000 2.056 127 L HA -0.118 4.216 4.340 -0.010 0.000 0.207 127 L C 2.397 179.035 176.870 -0.387 0.000 1.078 127 L CA 1.309 55.916 54.840 -0.388 0.000 0.749 127 L CB -0.397 41.364 42.059 -0.496 0.000 0.901 127 L HN 0.407 nan 8.230 nan 0.000 0.433 128 F N -0.995 118.899 119.950 -0.093 0.000 2.262 128 F HA -0.018 4.502 4.527 -0.012 0.000 0.292 128 F C 2.101 177.876 175.800 -0.042 0.000 1.081 128 F CA 0.851 58.816 58.000 -0.058 0.000 1.355 128 F CB -0.078 38.891 39.000 -0.051 0.000 1.069 128 F HN -0.133 nan 8.300 nan 0.000 0.506 129 L N -0.977 120.322 121.223 0.127 0.000 2.298 129 L HA -0.003 4.331 4.340 -0.010 0.000 0.209 129 L C 1.492 178.377 176.870 0.024 0.000 1.084 129 L CA 0.673 55.553 54.840 0.068 0.000 0.816 129 L CB -0.262 41.829 42.059 0.054 0.000 0.967 129 L HN 0.040 nan 8.230 nan 0.000 0.460 130 D N -0.659 119.739 120.400 -0.003 0.000 2.369 130 D HA 0.022 4.656 4.640 -0.010 0.000 0.231 130 D C 0.669 176.956 176.300 -0.022 0.000 0.967 130 D CA 0.474 54.464 54.000 -0.016 0.000 0.905 130 D CB 0.356 41.140 40.800 -0.026 0.000 1.044 130 D HN -0.012 nan 8.370 nan 0.000 0.487 131 K N 1.953 122.324 120.400 -0.047 0.000 2.382 131 K HA 0.097 4.411 4.320 -0.010 0.000 0.275 131 K C 1.249 177.848 176.600 -0.000 0.000 1.009 131 K CA -0.018 56.256 56.287 -0.021 0.000 0.970 131 K CB 1.289 33.772 32.500 -0.028 0.000 0.934 131 K HN -0.074 nan 8.250 nan 0.000 0.479 132 K N 1.591 122.003 120.400 0.021 0.000 2.137 132 K HA -0.022 4.293 4.320 -0.010 0.000 0.202 132 K C 0.033 176.645 176.600 0.020 0.000 1.052 132 K CA 0.655 56.955 56.287 0.021 0.000 0.961 132 K CB 0.098 32.613 32.500 0.025 0.000 0.741 132 K HN 0.545 nan 8.250 nan 0.000 0.452 133 E N 1.076 121.295 120.200 0.031 0.000 2.492 133 E HA 0.026 4.370 4.350 -0.010 0.000 0.266 133 E C -0.166 176.400 176.600 -0.058 0.000 1.047 133 E CA 0.090 56.487 56.400 -0.004 0.000 0.968 133 E CB 0.251 29.930 29.700 -0.035 0.000 0.960 133 E HN 0.210 nan 8.360 nan 0.000 0.452 134 A N 1.777 124.492 122.820 -0.174 0.000 2.425 134 A HA 0.431 4.746 4.320 -0.010 0.000 0.242 134 A C -0.495 176.978 177.584 -0.184 0.000 1.077 134 A CA -0.427 51.419 52.037 -0.317 0.000 0.781 134 A CB 0.579 19.130 19.000 -0.748 0.000 1.020 134 A HN 0.300 nan 8.150 nan 0.000 0.494 135 V N 1.639 121.436 119.914 -0.196 0.000 2.808 135 V HA 0.476 4.590 4.120 -0.010 0.000 0.308 135 V C -0.878 175.143 176.094 -0.121 0.000 1.099 135 V CA -0.450 61.744 62.300 -0.176 0.000 0.920 135 V CB 2.055 33.608 31.823 -0.449 0.000 1.014 135 V HN 0.690 nan 8.190 nan 0.000 0.425 136 V N 5.373 125.252 119.914 -0.059 0.000 2.419 136 V HA 0.522 4.636 4.120 -0.010 0.000 0.287 136 V C -0.371 175.740 176.094 0.028 0.000 1.017 136 V CA -0.281 62.017 62.300 -0.004 0.000 0.844 136 V CB 1.565 33.377 31.823 -0.018 0.000 1.011 136 V HN 0.906 nan 8.190 nan 0.000 0.429 137 M N 5.837 125.491 119.600 0.091 0.000 2.181 137 M HA 0.560 5.034 4.480 -0.010 0.000 0.323 137 M C -0.985 175.374 176.300 0.098 0.000 1.004 137 M CA -0.465 54.898 55.300 0.106 0.000 0.941 137 M CB 1.475 34.192 32.600 0.194 0.000 1.579 137 M HN 0.791 nan 8.290 nan 0.000 0.427 138 D N 6.345 126.788 120.400 0.071 0.000 2.277 138 D HA 0.676 5.311 4.640 -0.010 0.000 0.250 138 D C -0.721 175.628 176.300 0.083 0.000 1.032 138 D CA -0.348 53.689 54.000 0.063 0.000 0.947 138 D CB 1.646 42.476 40.800 0.050 0.000 1.159 138 D HN 0.880 nan 8.370 nan 0.000 0.460 139 M N -1.646 117.993 119.600 0.066 0.000 2.895 139 M HA 0.552 5.026 4.480 -0.010 0.000 0.271 139 M C -0.335 175.978 176.300 0.022 0.000 1.174 139 M CA -1.083 54.259 55.300 0.070 0.000 0.816 139 M CB 1.385 34.039 32.600 0.091 0.000 1.647 139 M HN 0.342 nan 8.290 nan 0.000 0.506 140 G N 0.047 108.845 108.800 -0.002 0.000 2.651 140 G HA2 0.491 4.445 3.960 -0.010 0.000 0.260 140 G HA3 0.491 4.445 3.960 -0.010 0.000 0.260 140 G C 0.793 175.677 174.900 -0.027 0.000 1.216 140 G CA -0.192 44.898 45.100 -0.017 0.000 0.913 140 G HN 1.060 nan 8.290 nan 0.000 0.535 141 A N -0.501 122.305 122.820 -0.025 0.000 2.076 141 A HA 0.048 4.362 4.320 -0.010 0.000 0.220 141 A C 2.425 179.985 177.584 -0.039 0.000 1.160 141 A CA 2.117 54.138 52.037 -0.026 0.000 0.653 141 A CB -0.599 18.391 19.000 -0.016 0.000 0.801 141 A HN 1.048 nan 8.150 nan 0.000 0.455 142 G N 0.212 108.982 108.800 -0.051 0.000 2.650 142 G HA2 0.149 4.103 3.960 -0.010 0.000 0.214 142 G HA3 0.149 4.103 3.960 -0.010 0.000 0.214 142 G C 0.932 175.786 174.900 -0.077 0.000 1.136 142 G CA 0.476 45.539 45.100 -0.063 0.000 0.789 142 G HN 1.431 nan 8.290 nan 0.000 0.536 143 I N -1.654 118.871 120.570 -0.076 0.000 5.200 143 I HA -0.338 3.826 4.170 -0.010 0.000 0.126 143 I C 0.721 176.778 176.117 -0.100 0.000 1.374 143 I CA 0.952 62.208 61.300 -0.074 0.000 2.633 143 I CB -1.560 36.401 38.000 -0.064 0.000 2.409 143 I HN 0.111 nan 8.210 nan 0.000 0.319 144 E N 0.386 120.488 120.200 -0.163 0.000 2.333 144 E HA -0.132 4.212 4.350 -0.010 0.000 0.198 144 E C 1.641 178.142 176.600 -0.165 0.000 1.007 144 E CA 1.452 57.742 56.400 -0.183 0.000 0.845 144 E CB -0.220 29.332 29.700 -0.248 0.000 0.766 144 E HN 0.758 nan 8.360 nan 0.000 0.507 145 H N -0.349 118.688 119.070 -0.054 0.000 2.529 145 H HA 0.092 4.642 4.556 -0.010 0.000 0.277 145 H C 0.425 175.704 175.328 -0.082 0.000 0.999 145 H CA 0.490 56.505 56.048 -0.055 0.000 1.256 145 H CB -0.008 29.732 29.762 -0.037 0.000 1.402 145 H HN 0.137 nan 8.280 nan 0.000 0.566 146 L N 1.311 122.531 121.223 -0.006 0.000 2.357 146 L HA 0.263 4.597 4.340 -0.010 0.000 0.273 146 L C 0.785 177.605 176.870 -0.083 0.000 1.080 146 L CA -0.348 54.433 54.840 -0.098 0.000 0.803 146 L CB 1.544 43.508 42.059 -0.159 0.000 1.174 146 L HN 0.110 nan 8.230 nan 0.000 0.443 147 T N -2.348 112.148 114.554 -0.098 0.000 2.865 147 T HA 0.388 4.732 4.350 -0.010 0.000 0.294 147 T C 0.799 175.453 174.700 -0.077 0.000 1.119 147 T CA -0.946 61.113 62.100 -0.069 0.000 1.007 147 T CB 1.842 70.682 68.868 -0.046 0.000 1.225 147 T HN 0.467 nan 8.240 nan 0.000 0.515 148 R N 0.083 120.549 120.500 -0.055 0.000 2.105 148 R HA -0.060 4.275 4.340 -0.010 0.000 0.239 148 R C 2.547 178.817 176.300 -0.051 0.000 1.135 148 R CA 1.836 57.906 56.100 -0.051 0.000 0.967 148 R CB -1.068 29.212 30.300 -0.034 0.000 0.861 148 R HN 0.877 nan 8.270 nan 0.000 0.442 149 G N 0.423 109.198 108.800 -0.042 0.000 2.459 149 G HA2 -0.328 3.627 3.960 -0.010 0.000 0.217 149 G HA3 -0.328 3.627 3.960 -0.010 0.000 0.217 149 G C 1.552 176.426 174.900 -0.043 0.000 1.183 149 G CA 1.605 46.686 45.100 -0.032 0.000 0.776 149 G HN 0.480 nan 8.290 nan 0.000 0.552 150 T N -0.952 113.556 114.554 -0.076 0.000 2.896 150 T HA 0.305 4.649 4.350 -0.010 0.000 0.263 150 T C 2.555 177.138 174.700 -0.196 0.000 1.050 150 T CA 1.389 63.416 62.100 -0.120 0.000 1.140 150 T CB -0.364 68.382 68.868 -0.203 0.000 0.877 150 T HN 0.395 nan 8.240 nan 0.000 0.457 151 A N 2.066 124.772 122.820 -0.191 0.000 2.148 151 A HA -0.143 4.172 4.320 -0.010 0.000 0.222 151 A C 2.312 179.832 177.584 -0.107 0.000 1.161 151 A CA 1.988 53.920 52.037 -0.176 0.000 0.662 151 A CB -0.858 18.066 19.000 -0.127 0.000 0.799 151 A HN 0.692 nan 8.150 nan 0.000 0.466 152 K N -0.317 120.042 120.400 -0.069 0.000 2.057 152 K HA 0.012 4.326 4.320 -0.010 0.000 0.206 152 K C 1.903 178.499 176.600 -0.007 0.000 1.050 152 K CA 1.222 57.491 56.287 -0.030 0.000 0.935 152 K CB -0.304 32.188 32.500 -0.014 0.000 0.715 152 K HN 0.337 nan 8.250 nan 0.000 0.439 153 A N 0.799 123.626 122.820 0.013 0.000 2.123 153 A HA 0.121 4.435 4.320 -0.010 0.000 0.214 153 A C 0.520 178.173 177.584 0.115 0.000 1.152 153 A CA 0.062 52.151 52.037 0.087 0.000 0.728 153 A CB 0.070 19.179 19.000 0.181 0.000 0.814 153 A HN 0.102 nan 8.150 nan 0.000 0.464 154 V N 2.381 122.303 119.914 0.012 0.000 2.420 154 V HA -0.050 4.064 4.120 -0.010 0.000 0.274 154 V C 0.597 176.709 176.094 0.031 0.000 1.003 154 V CA 0.235 62.546 62.300 0.018 0.000 1.092 154 V CB 0.013 31.753 31.823 -0.139 0.000 1.002 154 V HN 0.449 nan 8.190 nan 0.000 0.473 155 D N 3.560 124.000 120.400 0.067 0.000 2.178 155 D HA -0.035 4.600 4.640 -0.010 0.000 0.201 155 D C 0.617 176.926 176.300 0.014 0.000 0.980 155 D CA 1.384 55.407 54.000 0.037 0.000 0.842 155 D CB 0.346 41.172 40.800 0.042 0.000 0.948 155 D HN 0.547 nan 8.370 nan 0.000 0.472 156 M N -0.181 119.427 119.600 0.013 0.000 2.373 156 M HA 0.228 4.702 4.480 -0.010 0.000 0.290 156 M C -2.048 174.240 176.300 -0.020 0.000 1.143 156 M CA -0.666 54.628 55.300 -0.010 0.000 0.949 156 M CB 2.244 34.839 32.600 -0.009 0.000 1.756 156 M HN -0.194 nan 8.290 nan 0.000 0.494 157 M N 5.842 125.411 119.600 -0.052 0.000 2.129 157 M HA 0.560 5.034 4.480 -0.010 0.000 0.348 157 M C -2.027 174.214 176.300 -0.099 0.000 1.116 157 M CA -0.151 55.106 55.300 -0.072 0.000 1.022 157 M CB 0.664 33.207 32.600 -0.094 0.000 1.599 157 M HN 0.593 nan 8.290 nan 0.000 0.449 158 I N 5.280 125.803 120.570 -0.079 0.000 2.307 158 I HA 0.495 4.659 4.170 -0.010 0.000 0.289 158 I C -0.095 175.953 176.117 -0.116 0.000 1.021 158 I CA -0.710 60.533 61.300 -0.094 0.000 1.224 158 I CB 1.085 39.060 38.000 -0.042 0.000 1.376 158 I HN 0.887 nan 8.210 nan 0.000 0.470 159 A N 6.989 129.679 122.820 -0.216 0.000 2.289 159 A HA 0.624 4.938 4.320 -0.010 0.000 0.298 159 A C -0.317 177.230 177.584 -0.061 0.000 1.208 159 A CA -0.368 51.553 52.037 -0.193 0.000 0.845 159 A CB 0.668 19.425 19.000 -0.405 0.000 1.125 159 A HN 0.476 nan 8.150 nan 0.000 0.517 160 V N 4.861 124.775 119.914 0.000 0.000 2.370 160 V HA 0.540 4.655 4.120 -0.010 0.000 0.283 160 V C 0.112 176.248 176.094 0.070 0.000 1.023 160 V CA -0.104 62.223 62.300 0.045 0.000 0.857 160 V CB 0.607 32.447 31.823 0.028 0.000 0.985 160 V HN 0.821 nan 8.190 nan 0.000 0.443 161 I N 1.153 121.784 120.570 0.103 0.000 3.174 161 I HA 0.753 4.918 4.170 -0.010 0.000 0.313 161 I C -0.555 175.602 176.117 0.067 0.000 1.155 161 I CA -0.988 60.367 61.300 0.091 0.000 0.977 161 I CB 2.507 40.586 38.000 0.130 0.000 1.248 161 I HN 0.398 nan 8.210 nan 0.000 0.453 162 E N 2.080 122.308 120.200 0.047 0.000 2.232 162 E HA 0.393 4.737 4.350 -0.010 0.000 0.264 162 E C -2.407 174.209 176.600 0.026 0.000 0.973 162 E CA -2.070 54.353 56.400 0.039 0.000 0.849 162 E CB 1.741 31.460 29.700 0.031 0.000 1.198 162 E HN 0.459 nan 8.360 nan 0.000 0.407 163 P HA 0.060 nan 4.420 nan 0.000 0.237 163 P C -1.596 175.705 177.300 0.003 0.000 1.788 163 P CA 0.047 63.157 63.100 0.017 0.000 1.061 163 P CB -0.615 31.102 31.700 0.028 0.000 1.967 164 N N 0.584 119.275 118.700 -0.015 0.000 2.598 164 N HA 0.129 4.863 4.740 -0.010 0.000 0.263 164 N C 0.684 176.152 175.510 -0.070 0.000 1.254 164 N CA -0.921 52.110 53.050 -0.031 0.000 0.863 164 N CB 0.295 38.769 38.487 -0.022 0.000 1.586 164 N HN -0.336 nan 8.380 nan 0.000 0.491 165 L N 0.571 121.737 121.223 -0.095 0.000 2.021 165 L HA -0.172 4.162 4.340 -0.010 0.000 0.215 165 L C 1.572 178.376 176.870 -0.111 0.000 1.074 165 L CA 1.702 56.449 54.840 -0.155 0.000 0.760 165 L CB -1.612 40.371 42.059 -0.127 0.000 0.889 165 L HN 0.706 nan 8.230 nan 0.000 0.433 166 N N -0.647 118.014 118.700 -0.065 0.000 2.043 166 N HA -0.175 4.560 4.740 -0.010 0.000 0.193 166 N C 2.125 177.615 175.510 -0.033 0.000 1.037 166 N CA 1.684 54.708 53.050 -0.043 0.000 0.851 166 N CB -0.366 38.104 38.487 -0.027 0.000 1.027 166 N HN 0.254 nan 8.380 nan 0.000 0.422 167 S N 0.595 116.280 115.700 -0.024 0.000 2.382 167 S HA 0.014 4.478 4.470 -0.010 0.000 0.228 167 S C 2.040 176.641 174.600 0.002 0.000 1.027 167 S CA 0.546 58.744 58.200 -0.003 0.000 0.991 167 S CB -0.242 62.962 63.200 0.007 0.000 0.823 167 S HN 0.236 nan 8.310 nan 0.000 0.469 168 I N 1.947 122.494 120.570 -0.039 0.000 2.286 168 I HA -0.240 3.925 4.170 -0.010 0.000 0.248 168 I C 2.476 178.575 176.117 -0.031 0.000 1.115 168 I CA 1.714 62.978 61.300 -0.061 0.000 1.392 168 I CB -0.338 37.560 38.000 -0.170 0.000 1.065 168 I HN 0.481 nan 8.210 nan 0.000 0.418 169 K N 0.210 120.585 120.400 -0.042 0.000 2.167 169 K HA -0.044 4.271 4.320 -0.010 0.000 0.203 169 K C 1.838 178.448 176.600 0.016 0.000 1.052 169 K CA 1.416 57.693 56.287 -0.017 0.000 0.956 169 K CB -0.563 31.918 32.500 -0.032 0.000 0.735 169 K HN 0.061 nan 8.250 nan 0.000 0.451 170 T N 1.090 115.654 114.554 0.016 0.000 2.746 170 T HA -0.088 4.256 4.350 -0.010 0.000 0.267 170 T C 1.987 176.720 174.700 0.055 0.000 1.039 170 T CA 1.594 63.709 62.100 0.024 0.000 1.142 170 T CB -0.567 68.312 68.868 0.019 0.000 0.866 170 T HN 0.609 nan 8.240 nan 0.000 0.444 171 G N 1.360 110.223 108.800 0.105 0.000 2.422 171 G HA2 -0.099 3.856 3.960 -0.010 0.000 0.218 171 G HA3 -0.099 3.856 3.960 -0.010 0.000 0.218 171 G C 1.462 176.515 174.900 0.256 0.000 1.146 171 G CA 0.393 45.630 45.100 0.228 0.000 0.769 171 G HN 0.449 nan 8.290 nan 0.000 0.547 172 L N 0.241 121.577 121.223 0.188 0.000 2.156 172 L HA -0.018 4.316 4.340 -0.010 0.000 0.208 172 L C 2.578 179.497 176.870 0.082 0.000 1.095 172 L CA 1.169 56.104 54.840 0.158 0.000 0.770 172 L CB -0.487 41.624 42.059 0.087 0.000 0.914 172 L HN 0.205 nan 8.230 nan 0.000 0.439 173 N N 0.843 119.572 118.700 0.049 0.000 2.244 173 N HA -0.123 4.611 4.740 -0.010 0.000 0.183 173 N C 1.795 177.307 175.510 0.003 0.000 1.016 173 N CA 0.971 54.033 53.050 0.019 0.000 0.866 173 N CB -0.016 38.476 38.487 0.008 0.000 0.980 173 N HN 0.236 nan 8.380 nan 0.000 0.430 174 I N 0.282 120.852 120.570 0.000 0.000 2.202 174 I HA -0.205 3.959 4.170 -0.010 0.000 0.242 174 I C 2.273 178.359 176.117 -0.051 0.000 1.091 174 I CA 1.102 62.381 61.300 -0.035 0.000 1.368 174 I CB -0.325 37.642 38.000 -0.055 0.000 1.058 174 I HN 0.337 nan 8.210 nan 0.000 0.410 175 E N 1.373 121.548 120.200 -0.041 0.000 2.153 175 E HA -0.305 4.039 4.350 -0.010 0.000 0.194 175 E C 2.072 178.664 176.600 -0.015 0.000 0.988 175 E CA 1.350 57.726 56.400 -0.041 0.000 0.811 175 E CB 0.129 29.845 29.700 0.026 0.000 0.746 175 E HN 0.191 nan 8.360 nan 0.000 0.466 176 K N 0.835 121.235 120.400 0.000 0.000 1.991 176 K HA -0.091 4.223 4.320 -0.010 0.000 0.207 176 K C 2.059 178.649 176.600 -0.017 0.000 1.045 176 K CA 1.440 57.725 56.287 -0.002 0.000 0.937 176 K CB -0.544 31.959 32.500 0.004 0.000 0.720 176 K HN 0.193 nan 8.250 nan 0.000 0.438 177 L N 0.375 121.584 121.223 -0.024 0.000 2.079 177 L HA -0.155 4.179 4.340 -0.010 0.000 0.210 177 L C 2.528 179.371 176.870 -0.044 0.000 1.081 177 L CA 1.383 56.203 54.840 -0.034 0.000 0.752 177 L CB -0.712 41.324 42.059 -0.039 0.000 0.896 177 L HN 0.336 nan 8.230 nan 0.000 0.433 178 A N 0.269 123.059 122.820 -0.051 0.000 1.898 178 A HA -0.059 4.255 4.320 -0.010 0.000 0.216 178 A C 2.423 179.976 177.584 -0.052 0.000 1.181 178 A CA 1.522 53.521 52.037 -0.063 0.000 0.620 178 A CB -1.139 17.816 19.000 -0.076 0.000 0.819 178 A HN 0.420 nan 8.150 nan 0.000 0.442 179 G N 0.030 108.807 108.800 -0.038 0.000 2.433 179 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.216 179 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.216 179 G C 1.115 175.998 174.900 -0.027 0.000 1.186 179 G CA 1.225 46.308 45.100 -0.028 0.000 0.779 179 G HN 0.430 nan 8.290 nan 0.000 0.543 180 D N 0.162 120.546 120.400 -0.026 0.000 2.158 180 D HA -0.099 4.535 4.640 -0.010 0.000 0.197 180 D C 2.281 178.563 176.300 -0.031 0.000 0.995 180 D CA 0.562 54.547 54.000 -0.025 0.000 0.846 180 D CB -0.265 40.521 40.800 -0.023 0.000 0.941 180 D HN 0.186 nan 8.370 nan 0.000 0.456 181 L N -0.728 120.470 121.223 -0.041 0.000 2.376 181 L HA 0.133 4.468 4.340 -0.010 0.000 0.219 181 L C 1.610 178.450 176.870 -0.049 0.000 1.133 181 L CA 1.319 56.130 54.840 -0.049 0.000 0.816 181 L CB -0.177 41.843 42.059 -0.066 0.000 0.933 181 L HN 0.268 nan 8.230 nan 0.000 0.449 182 G N -0.977 107.797 108.800 -0.042 0.000 2.148 182 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.203 182 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.203 182 G C 0.317 175.192 174.900 -0.042 0.000 0.993 182 G CA -0.080 44.998 45.100 -0.037 0.000 0.661 182 G HN 0.218 nan 8.290 nan 0.000 0.518 183 I N 1.203 121.742 120.570 -0.051 0.000 2.379 183 I HA 0.187 4.351 4.170 -0.010 0.000 0.290 183 I C 1.633 177.727 176.117 -0.038 0.000 1.063 183 I CA -0.676 60.592 61.300 -0.054 0.000 1.351 183 I CB 1.098 39.054 38.000 -0.072 0.000 1.410 183 I HN -0.118 nan 8.210 nan 0.000 0.505 184 K N 4.987 125.370 120.400 -0.029 0.000 2.103 184 K HA 0.019 4.333 4.320 -0.010 0.000 0.204 184 K C 0.273 176.863 176.600 -0.017 0.000 1.052 184 K CA 1.207 57.483 56.287 -0.019 0.000 0.945 184 K CB -0.017 32.475 32.500 -0.012 0.000 0.722 184 K HN 0.484 nan 8.250 nan 0.000 0.443 185 K N 1.133 121.520 120.400 -0.023 0.000 2.394 185 K HA 0.323 4.637 4.320 -0.010 0.000 0.260 185 K C -1.166 175.407 176.600 -0.045 0.000 0.967 185 K CA -0.347 55.926 56.287 -0.023 0.000 0.855 185 K CB 2.303 34.793 32.500 -0.016 0.000 1.101 185 K HN -0.290 nan 8.250 nan 0.000 0.433 186 V N 4.745 124.626 119.914 -0.055 0.000 2.376 186 V HA 0.439 4.553 4.120 -0.010 0.000 0.287 186 V C -0.341 175.673 176.094 -0.133 0.000 1.015 186 V CA -0.932 61.296 62.300 -0.119 0.000 0.834 186 V CB 1.216 32.957 31.823 -0.136 0.000 1.001 186 V HN 0.647 nan 8.190 nan 0.000 0.428 187 R N 2.988 123.391 120.500 -0.162 0.000 2.803 187 R HA 0.612 4.946 4.340 -0.010 0.000 0.276 187 R C -1.433 174.757 176.300 -0.184 0.000 0.978 187 R CA -0.748 55.303 56.100 -0.081 0.000 0.939 187 R CB 2.251 32.548 30.300 -0.006 0.000 1.179 187 R HN 0.584 nan 8.270 nan 0.000 0.472 188 Y N -0.432 119.873 120.300 0.008 0.000 2.387 188 Y HA 0.459 5.003 4.550 -0.011 0.000 0.336 188 Y C 0.280 176.188 175.900 0.014 0.000 1.067 188 Y CA -0.843 57.264 58.100 0.011 0.000 1.114 188 Y CB 2.003 40.472 38.460 0.015 0.000 1.208 188 Y HN 0.067 nan 8.280 nan 0.000 0.458 189 V N 5.234 125.250 119.914 0.171 0.000 2.443 189 V HA 0.306 4.420 4.120 -0.010 0.000 0.293 189 V C -0.612 175.552 176.094 0.115 0.000 1.021 189 V CA -0.805 61.560 62.300 0.109 0.000 0.848 189 V CB 1.141 33.000 31.823 0.060 0.000 0.998 189 V HN 0.507 nan 8.190 nan 0.000 0.424 190 I N 4.513 125.144 120.570 0.102 0.000 2.371 190 I HA 0.390 4.554 4.170 -0.010 0.000 0.290 190 I C 0.313 176.476 176.117 0.077 0.000 1.028 190 I CA 0.181 61.532 61.300 0.086 0.000 1.345 190 I CB 0.686 38.728 38.000 0.069 0.000 1.407 190 I HN 0.658 nan 8.210 nan 0.000 0.501 191 N N 5.049 123.790 118.700 0.068 0.000 2.328 191 N HA 0.239 4.973 4.740 -0.010 0.000 0.299 191 N C -0.481 175.073 175.510 0.074 0.000 1.179 191 N CA -0.532 52.552 53.050 0.057 0.000 0.793 191 N CB 1.472 39.973 38.487 0.023 0.000 1.366 191 N HN 0.451 nan 8.380 nan 0.000 0.493 192 K N 0.118 120.575 120.400 0.094 0.000 3.129 192 K HA -0.118 4.196 4.320 -0.010 0.000 0.273 192 K C -0.757 175.962 176.600 0.198 0.000 1.123 192 K CA 0.116 56.528 56.287 0.209 0.000 0.800 192 K CB -1.693 30.942 32.500 0.225 0.000 1.238 192 K HN 0.259 nan 8.250 nan 0.000 0.492 193 V N 1.150 121.156 119.914 0.153 0.000 2.508 193 V HA 0.039 4.153 4.120 -0.010 0.000 0.281 193 V C 1.573 177.747 176.094 0.134 0.000 1.041 193 V CA 0.284 62.653 62.300 0.115 0.000 1.016 193 V CB 1.130 33.010 31.823 0.094 0.000 0.984 193 V HN 0.306 nan 8.190 nan 0.000 0.478 194 R N 3.073 123.623 120.500 0.083 0.000 2.307 194 R HA 0.239 4.573 4.340 -0.010 0.000 0.200 194 R C 0.519 176.851 176.300 0.052 0.000 0.893 194 R CA 0.255 56.396 56.100 0.069 0.000 1.042 194 R CB 0.287 30.580 30.300 -0.011 0.000 1.059 194 R HN 0.955 nan 8.270 nan 0.000 0.530 195 N N -1.299 117.427 118.700 0.043 0.000 3.020 195 N HA 0.113 4.847 4.740 -0.010 0.000 0.248 195 N C -0.035 175.495 175.510 0.034 0.000 1.480 195 N CA -0.682 52.389 53.050 0.035 0.000 0.874 195 N CB 1.002 39.502 38.487 0.021 0.000 1.433 195 N HN -0.312 nan 8.380 nan 0.000 0.530 196 I N 0.973 121.560 120.570 0.029 0.000 2.315 196 I HA -0.113 4.051 4.170 -0.010 0.000 0.248 196 I C 2.613 178.743 176.117 0.021 0.000 1.117 196 I CA 1.153 62.469 61.300 0.026 0.000 1.404 196 I CB -0.433 37.580 38.000 0.022 0.000 1.071 196 I HN 0.673 nan 8.210 nan 0.000 0.419 197 K N 0.803 121.214 120.400 0.018 0.000 2.152 197 K HA -0.240 4.074 4.320 -0.010 0.000 0.206 197 K C 1.915 178.527 176.600 0.020 0.000 1.048 197 K CA 1.662 57.958 56.287 0.015 0.000 0.933 197 K CB 0.002 32.509 32.500 0.012 0.000 0.721 197 K HN 0.404 nan 8.250 nan 0.000 0.447 198 E N 0.119 120.333 120.200 0.023 0.000 2.107 198 E HA -0.139 4.206 4.350 -0.010 0.000 0.191 198 E C 1.838 178.456 176.600 0.031 0.000 0.982 198 E CA 0.932 57.349 56.400 0.027 0.000 0.809 198 E CB 0.149 29.865 29.700 0.027 0.000 0.756 198 E HN 0.362 nan 8.360 nan 0.000 0.459 199 E N 0.838 121.056 120.200 0.030 0.000 2.077 199 E HA -0.207 4.137 4.350 -0.010 0.000 0.193 199 E C 1.924 178.536 176.600 0.019 0.000 0.989 199 E CA 1.103 57.520 56.400 0.028 0.000 0.800 199 E CB 0.054 29.771 29.700 0.029 0.000 0.746 199 E HN 0.059 nan 8.360 nan 0.000 0.452 200 K N 0.448 120.857 120.400 0.015 0.000 2.057 200 K HA -0.151 4.163 4.320 -0.010 0.000 0.207 200 K C 2.067 178.669 176.600 0.004 0.000 1.049 200 K CA 0.722 57.011 56.287 0.003 0.000 0.931 200 K CB -0.157 32.343 32.500 -0.000 0.000 0.714 200 K HN 0.013 nan 8.250 nan 0.000 0.440 201 L N 0.951 122.193 121.223 0.031 0.000 2.131 201 L HA -0.157 4.177 4.340 -0.010 0.000 0.210 201 L C 1.705 178.653 176.870 0.129 0.000 1.092 201 L CA 1.530 56.420 54.840 0.084 0.000 0.759 201 L CB -0.194 41.923 42.059 0.097 0.000 0.903 201 L HN 0.151 nan 8.230 nan 0.000 0.435 202 I N -0.415 120.193 120.570 0.063 0.000 2.286 202 I HA -0.217 3.947 4.170 -0.010 0.000 0.245 202 I C 2.308 178.426 176.117 0.001 0.000 1.104 202 I CA 1.229 62.551 61.300 0.036 0.000 1.397 202 I CB -1.066 36.939 38.000 0.009 0.000 1.072 202 I HN 0.329 nan 8.210 nan 0.000 0.417 203 K N 1.055 121.448 120.400 -0.012 0.000 2.365 203 K HA -0.151 4.163 4.320 -0.010 0.000 0.199 203 K C 1.894 178.454 176.600 -0.067 0.000 1.045 203 K CA 0.894 57.161 56.287 -0.033 0.000 0.962 203 K CB -0.009 32.477 32.500 -0.023 0.000 0.759 203 K HN 0.452 nan 8.250 nan 0.000 0.469 204 K N -0.381 119.952 120.400 -0.111 0.000 2.262 204 K HA -0.013 4.302 4.320 -0.010 0.000 0.200 204 K C 1.384 177.799 176.600 -0.308 0.000 1.049 204 K CA 0.892 57.044 56.287 -0.224 0.000 0.979 204 K CB 0.069 32.380 32.500 -0.314 0.000 0.773 204 K HN 0.139 nan 8.250 nan 0.000 0.474 205 H N 0.268 119.300 119.070 -0.063 0.000 2.592 205 H HA 0.303 4.853 4.556 -0.010 0.000 0.265 205 H C 0.018 175.276 175.328 -0.117 0.000 0.955 205 H CA 0.216 56.217 56.048 -0.079 0.000 1.175 205 H CB 0.573 30.286 29.762 -0.082 0.000 1.433 205 H HN 0.081 nan 8.280 nan 0.000 0.537 206 L N 1.908 123.104 121.223 -0.045 0.000 2.381 206 L HA 0.361 4.695 4.340 -0.010 0.000 0.274 206 L C -2.517 174.307 176.870 -0.077 0.000 0.988 206 L CA -2.214 52.549 54.840 -0.128 0.000 0.824 206 L CB 2.432 44.319 42.059 -0.285 0.000 1.263 206 L HN -0.240 nan 8.230 nan 0.000 0.410 207 P HA -0.005 nan 4.420 nan 0.000 0.262 207 P C -0.032 177.264 177.300 -0.008 0.000 1.182 207 P CA 0.095 63.187 63.100 -0.014 0.000 0.761 207 P CB 0.690 32.397 31.700 0.011 0.000 0.795 208 E N 1.750 121.947 120.200 -0.005 0.000 2.265 208 E HA -0.187 4.157 4.350 -0.010 0.000 0.196 208 E C 1.053 177.665 176.600 0.021 0.000 0.996 208 E CA 1.397 57.800 56.400 0.004 0.000 0.832 208 E CB -0.500 29.201 29.700 0.001 0.000 0.756 208 E HN 0.604 nan 8.360 nan 0.000 0.491 209 D N -0.117 120.298 120.400 0.024 0.000 2.347 209 D HA -0.080 4.554 4.640 -0.010 0.000 0.215 209 D C 1.112 177.444 176.300 0.053 0.000 0.976 209 D CA 0.575 54.594 54.000 0.031 0.000 0.884 209 D CB -0.021 40.794 40.800 0.024 0.000 0.915 209 D HN 0.027 nan 8.370 nan 0.000 0.526 210 K N -0.161 120.285 120.400 0.078 0.000 2.393 210 K HA 0.222 4.537 4.320 -0.010 0.000 0.193 210 K C 0.219 176.941 176.600 0.204 0.000 1.026 210 K CA -0.025 56.351 56.287 0.150 0.000 1.064 210 K CB 0.642 33.270 32.500 0.213 0.000 0.833 210 K HN 0.241 nan 8.250 nan 0.000 0.521 211 I N 2.081 122.725 120.570 0.123 0.000 2.325 211 I HA -0.031 4.133 4.170 -0.010 0.000 0.291 211 I C 0.877 177.046 176.117 0.088 0.000 1.019 211 I CA -0.315 61.057 61.300 0.121 0.000 1.302 211 I CB 1.198 39.234 38.000 0.060 0.000 1.401 211 I HN -0.043 nan 8.210 nan 0.000 0.485 212 L N 5.746 127.026 121.223 0.094 0.000 2.131 212 L HA 0.302 4.636 4.340 -0.010 0.000 0.206 212 L C 0.950 177.849 176.870 0.048 0.000 1.087 212 L CA 1.085 55.958 54.840 0.056 0.000 0.767 212 L CB -0.418 41.668 42.059 0.045 0.000 0.917 212 L HN 0.822 nan 8.230 nan 0.000 0.441 213 G N -2.022 106.814 108.800 0.061 0.000 2.321 213 G HA2 0.284 4.238 3.960 -0.010 0.000 0.298 213 G HA3 0.284 4.238 3.960 -0.010 0.000 0.298 213 G C -1.608 173.331 174.900 0.066 0.000 1.385 213 G CA -0.736 44.397 45.100 0.055 0.000 0.856 213 G HN -0.095 nan 8.290 nan 0.000 0.584 214 I N 0.023 120.634 120.570 0.068 0.000 2.648 214 I HA 0.605 4.769 4.170 -0.010 0.000 0.304 214 I C -0.331 175.843 176.117 0.095 0.000 1.009 214 I CA -1.042 60.304 61.300 0.077 0.000 1.114 214 I CB 2.137 40.180 38.000 0.072 0.000 1.293 214 I HN 0.292 nan 8.210 nan 0.000 0.449 215 I N 6.464 127.099 120.570 0.108 0.000 2.439 215 I HA 0.323 4.487 4.170 -0.010 0.000 0.285 215 I C -2.365 173.838 176.117 0.142 0.000 1.021 215 I CA -1.936 59.451 61.300 0.145 0.000 1.091 215 I CB 2.151 40.246 38.000 0.159 0.000 1.242 215 I HN 0.243 nan 8.210 nan 0.000 0.439 216 P HA -0.033 nan 4.420 nan 0.000 0.272 216 P C -1.085 176.331 177.300 0.193 0.000 1.230 216 P CA -0.145 63.057 63.100 0.170 0.000 0.788 216 P CB 0.741 32.536 31.700 0.157 0.000 0.949 217 Y N 2.387 122.746 120.300 0.098 0.000 2.436 217 Y HA 0.210 4.755 4.550 -0.010 0.000 0.336 217 Y C 0.088 176.070 175.900 0.138 0.000 1.049 217 Y CA 0.245 58.404 58.100 0.099 0.000 1.294 217 Y CB 0.106 38.602 38.460 0.061 0.000 1.179 217 Y HN 0.303 nan 8.280 nan 0.000 0.520 218 N N 5.192 123.701 118.700 -0.319 0.000 2.410 218 N HA 0.049 4.783 4.740 -0.010 0.000 0.287 218 N C 0.257 175.575 175.510 -0.320 0.000 1.044 218 N CA -0.298 52.656 53.050 -0.161 0.000 0.881 218 N CB 1.729 40.207 38.487 -0.016 0.000 1.405 218 N HN 0.875 nan 8.380 nan 0.000 0.490 219 E N 2.709 122.792 120.200 -0.195 0.000 2.331 219 E HA -0.128 4.216 4.350 -0.010 0.000 0.199 219 E C 1.499 178.033 176.600 -0.109 0.000 1.008 219 E CA 0.794 57.132 56.400 -0.103 0.000 0.843 219 E CB -0.029 29.700 29.700 0.048 0.000 0.761 219 E HN 0.645 nan 8.360 nan 0.000 0.507 220 L N -0.423 120.697 121.223 -0.171 0.000 1.990 220 L HA -0.164 4.170 4.340 -0.010 0.000 0.213 220 L C 1.845 178.550 176.870 -0.275 0.000 1.072 220 L CA 1.836 56.524 54.840 -0.253 0.000 0.755 220 L CB -0.728 41.098 42.059 -0.388 0.000 0.889 220 L HN 0.237 nan 8.230 nan 0.000 0.432 221 F N -0.669 119.129 119.950 -0.253 0.000 2.141 221 F HA -0.328 4.193 4.527 -0.011 0.000 0.300 221 F C 2.276 177.970 175.800 -0.176 0.000 1.079 221 F CA 1.777 59.621 58.000 -0.260 0.000 1.264 221 F CB -0.524 38.301 39.000 -0.291 0.000 1.011 221 F HN 0.125 nan 8.300 nan 0.000 0.487 222 I N -0.113 120.473 120.570 0.027 0.000 2.296 222 I HA -0.186 3.978 4.170 -0.010 0.000 0.242 222 I C 2.357 178.466 176.117 -0.013 0.000 1.087 222 I CA 1.301 62.610 61.300 0.016 0.000 1.393 222 I CB -0.653 37.366 38.000 0.032 0.000 1.093 222 I HN 0.150 nan 8.210 nan 0.000 0.421 223 E N 0.994 121.173 120.200 -0.034 0.000 2.472 223 E HA -0.185 4.159 4.350 -0.010 0.000 0.200 223 E C 1.878 178.440 176.600 -0.063 0.000 1.046 223 E CA 0.806 57.182 56.400 -0.040 0.000 0.871 223 E CB 0.038 29.712 29.700 -0.042 0.000 0.806 223 E HN 0.353 nan 8.360 nan 0.000 0.533 224 L N 0.189 121.358 121.223 -0.090 0.000 2.388 224 L HA 0.188 4.523 4.340 -0.010 0.000 0.209 224 L C 2.023 178.846 176.870 -0.078 0.000 1.061 224 L CA 0.934 55.706 54.840 -0.113 0.000 0.834 224 L CB 0.178 42.115 42.059 -0.204 0.000 1.029 224 L HN -0.038 nan 8.230 nan 0.000 0.473 225 S N -0.326 115.343 115.700 -0.051 0.000 2.406 225 S HA -0.075 4.389 4.470 -0.010 0.000 0.228 225 S C 1.699 176.293 174.600 -0.011 0.000 1.020 225 S CA 0.772 58.961 58.200 -0.019 0.000 0.965 225 S CB -0.281 62.925 63.200 0.010 0.000 0.798 225 S HN 0.297 nan 8.310 nan 0.000 0.488 226 L N 1.637 122.852 121.223 -0.013 0.000 2.450 226 L HA 0.001 4.335 4.340 -0.010 0.000 0.224 226 L C 0.596 177.459 176.870 -0.012 0.000 1.149 226 L CA 1.114 55.949 54.840 -0.008 0.000 0.816 226 L CB -0.331 41.723 42.059 -0.008 0.000 0.932 226 L HN 0.284 nan 8.230 nan 0.000 0.449 227 K N -2.853 117.535 120.400 -0.020 0.000 2.480 227 K HA 0.580 4.894 4.320 -0.010 0.000 0.258 227 K C 0.126 176.714 176.600 -0.021 0.000 0.990 227 K CA -0.546 55.729 56.287 -0.020 0.000 0.857 227 K CB 0.633 33.117 32.500 -0.025 0.000 1.384 227 K HN -0.208 nan 8.250 nan 0.000 0.446 228 G N 1.579 110.369 108.800 -0.016 0.000 2.843 228 G HA2 0.110 4.064 3.960 -0.010 0.000 0.275 228 G HA3 0.110 4.064 3.960 -0.010 0.000 0.275 228 G C -0.835 174.052 174.900 -0.022 0.000 0.709 228 G CA -0.002 45.090 45.100 -0.013 0.000 2.089 228 G HN 0.541 nan 8.290 nan 0.000 0.571 229 E N 1.231 121.412 120.200 -0.032 0.000 2.294 229 E HA 0.078 4.422 4.350 -0.010 0.000 0.272 229 E C -0.624 175.940 176.600 -0.059 0.000 0.896 229 E CA -0.571 55.801 56.400 -0.047 0.000 0.802 229 E CB 1.884 31.547 29.700 -0.063 0.000 1.267 229 E HN 0.459 nan 8.360 nan 0.000 0.406 230 E N 3.220 123.395 120.200 -0.043 0.000 2.585 230 E HA -0.049 4.295 4.350 -0.010 0.000 0.252 230 E C 1.237 177.772 176.600 -0.109 0.000 0.981 230 E CA 0.192 56.572 56.400 -0.033 0.000 0.943 230 E CB 0.480 30.185 29.700 0.009 0.000 0.923 230 E HN 0.559 nan 8.360 nan 0.000 0.486 231 I N -0.981 119.484 120.570 -0.175 0.000 3.111 231 I HA -0.035 4.130 4.170 -0.010 0.000 0.272 231 I C 0.732 176.536 176.117 -0.521 0.000 1.268 231 I CA 0.444 61.495 61.300 -0.415 0.000 1.467 231 I CB -0.023 37.671 38.000 -0.510 0.000 1.087 231 I HN 0.452 nan 8.210 nan 0.000 0.467 232 W N 3.428 124.704 121.300 -0.040 0.000 3.086 232 W HA 0.270 4.927 4.660 -0.005 0.000 0.436 232 W C 0.545 176.773 176.519 -0.484 0.000 0.939 232 W CA -0.904 56.434 57.345 -0.012 0.000 2.108 232 W CB 0.095 29.707 29.460 0.253 0.000 1.093 232 W HN 0.231 nan 8.180 nan 0.000 0.783 233 Q N -1.025 118.615 119.800 -0.267 0.000 2.368 233 Q HA 0.219 4.553 4.340 -0.010 0.000 0.237 233 Q C 1.480 177.169 176.000 -0.519 0.000 0.987 233 Q CA -0.061 55.526 55.803 -0.361 0.000 0.896 233 Q CB 1.428 30.044 28.738 -0.203 0.000 1.241 233 Q HN -0.069 nan 8.270 nan 0.000 0.485 234 S N 0.977 116.420 115.700 -0.429 0.000 2.441 234 S HA -0.197 4.267 4.470 -0.010 0.000 0.242 234 S C 1.345 175.861 174.600 -0.140 0.000 1.018 234 S CA 2.000 60.034 58.200 -0.275 0.000 0.988 234 S CB -0.548 62.579 63.200 -0.122 0.000 0.778 234 S HN 0.761 nan 8.310 nan 0.000 0.498 235 T N 2.141 116.603 114.554 -0.153 0.000 2.652 235 T HA -0.116 4.228 4.350 -0.010 0.000 0.267 235 T C 0.995 175.637 174.700 -0.097 0.000 1.039 235 T CA 0.892 62.926 62.100 -0.111 0.000 1.153 235 T CB -0.621 68.169 68.868 -0.130 0.000 0.863 235 T HN 0.424 nan 8.240 nan 0.000 0.428 236 N N 2.189 120.804 118.700 -0.142 0.000 2.411 236 N HA -0.003 4.731 4.740 -0.010 0.000 0.265 236 N C -2.051 173.498 175.510 0.064 0.000 1.266 236 N CA -1.259 51.712 53.050 -0.132 0.000 0.889 236 N CB 1.489 39.819 38.487 -0.262 0.000 1.069 236 N HN 0.048 nan 8.380 nan 0.000 0.476 237 P HA -0.074 nan 4.420 nan 0.000 0.214 237 P C 0.750 178.175 177.300 0.208 0.000 1.162 237 P CA 1.464 64.634 63.100 0.116 0.000 0.879 237 P CB 0.048 31.788 31.700 0.067 0.000 0.786 238 A N -1.378 121.571 122.820 0.216 0.000 2.194 238 A HA -0.203 4.111 4.320 -0.010 0.000 0.220 238 A C 1.910 179.780 177.584 0.476 0.000 1.162 238 A CA 0.975 53.208 52.037 0.326 0.000 0.674 238 A CB -1.964 17.283 19.000 0.412 0.000 0.789 238 A HN 0.149 nan 8.150 nan 0.000 0.470 239 F N 0.002 120.165 119.950 0.356 0.000 2.333 239 F HA -0.101 4.421 4.527 -0.008 0.000 0.300 239 F C 1.984 177.983 175.800 0.333 0.000 1.083 239 F CA 1.417 59.691 58.000 0.455 0.000 1.395 239 F CB 0.014 39.237 39.000 0.372 0.000 1.056 239 F HN 0.065 nan 8.300 nan 0.000 0.529 240 V N 0.590 120.659 119.914 0.258 0.000 2.283 240 V HA -0.301 3.814 4.120 -0.010 0.000 0.243 240 V C 1.902 178.050 176.094 0.091 0.000 1.039 240 V CA 2.140 64.531 62.300 0.151 0.000 1.016 240 V CB -0.879 31.034 31.823 0.149 0.000 0.650 240 V HN 0.288 nan 8.190 nan 0.000 0.449 241 N N 0.727 119.498 118.700 0.118 0.000 2.137 241 N HA -0.212 4.522 4.740 -0.010 0.000 0.190 241 N C 1.509 177.042 175.510 0.038 0.000 1.017 241 N CA 1.357 54.464 53.050 0.095 0.000 0.859 241 N CB -0.541 38.027 38.487 0.135 0.000 1.002 241 N HN 0.377 nan 8.380 nan 0.000 0.428 242 L N 0.327 121.534 121.223 -0.026 0.000 1.994 242 L HA -0.107 4.227 4.340 -0.010 0.000 0.208 242 L C 1.817 178.547 176.870 -0.234 0.000 1.071 242 L CA 1.862 56.574 54.840 -0.213 0.000 0.745 242 L CB -0.948 40.798 42.059 -0.521 0.000 0.892 242 L HN 0.216 nan 8.230 nan 0.000 0.431 243 H N -0.620 118.276 119.070 -0.290 0.000 2.387 243 H HA -0.165 4.383 4.556 -0.013 0.000 0.299 243 H C 1.817 177.134 175.328 -0.019 0.000 1.099 243 H CA 1.789 57.739 56.048 -0.163 0.000 1.315 243 H CB 0.083 29.735 29.762 -0.183 0.000 1.380 243 H HN 0.427 nan 8.280 nan 0.000 0.513 244 D N 0.066 120.523 120.400 0.095 0.000 2.097 244 D HA -0.133 4.501 4.640 -0.010 0.000 0.195 244 D C 2.250 178.576 176.300 0.043 0.000 0.989 244 D CA 0.977 55.017 54.000 0.067 0.000 0.827 244 D CB -0.292 40.540 40.800 0.054 0.000 0.966 244 D HN 0.384 nan 8.370 nan 0.000 0.456 245 I N 0.154 120.740 120.570 0.028 0.000 2.208 245 I HA -0.312 3.852 4.170 -0.010 0.000 0.245 245 I C 2.346 178.479 176.117 0.026 0.000 1.097 245 I CA 0.954 62.264 61.300 0.018 0.000 1.363 245 I CB -0.251 37.751 38.000 0.003 0.000 1.051 245 I HN 0.014 nan 8.210 nan 0.000 0.413 246 Y N 1.840 122.076 120.300 -0.106 0.000 2.165 246 Y HA -0.295 4.254 4.550 -0.000 0.000 0.286 246 Y C 2.649 178.527 175.900 -0.036 0.000 1.155 246 Y CA 1.607 59.646 58.100 -0.101 0.000 1.164 246 Y CB -0.302 38.049 38.460 -0.182 0.000 0.978 246 Y HN 0.172 nan 8.280 nan 0.000 0.513 247 Q N 0.580 120.303 119.800 -0.128 0.000 2.079 247 Q HA -0.191 4.143 4.340 -0.010 0.000 0.200 247 Q C 2.300 178.210 176.000 -0.151 0.000 0.974 247 Q CA 1.674 57.367 55.803 -0.183 0.000 0.840 247 Q CB -0.458 28.265 28.738 -0.026 0.000 0.898 247 Q HN 0.518 nan 8.270 nan 0.000 0.430 248 K N 0.776 121.127 120.400 -0.082 0.000 2.097 248 K HA -0.091 4.224 4.320 -0.010 0.000 0.206 248 K C 2.155 178.709 176.600 -0.077 0.000 1.049 248 K CA 0.573 56.827 56.287 -0.055 0.000 0.933 248 K CB -0.136 32.352 32.500 -0.019 0.000 0.717 248 K HN 0.167 nan 8.250 nan 0.000 0.442 249 L N 0.884 122.043 121.223 -0.107 0.000 1.994 249 L HA -0.190 4.144 4.340 -0.010 0.000 0.208 249 L C 2.220 179.006 176.870 -0.140 0.000 1.071 249 L CA 1.391 56.168 54.840 -0.104 0.000 0.745 249 L CB -0.206 41.798 42.059 -0.091 0.000 0.892 249 L HN 0.155 nan 8.230 nan 0.000 0.431 250 R N -0.341 120.003 120.500 -0.260 0.000 2.241 250 R HA -0.132 4.202 4.340 -0.010 0.000 0.224 250 R C 2.164 178.393 176.300 -0.119 0.000 1.101 250 R CA 1.027 56.996 56.100 -0.219 0.000 0.995 250 R CB -0.279 29.810 30.300 -0.352 0.000 0.870 250 R HN 0.454 nan 8.270 nan 0.000 0.463 251 L N 0.227 121.388 121.223 -0.103 0.000 2.179 251 L HA -0.099 4.235 4.340 -0.010 0.000 0.208 251 L C 2.256 179.102 176.870 -0.039 0.000 1.096 251 L CA 1.129 55.932 54.840 -0.061 0.000 0.779 251 L CB 0.024 42.052 42.059 -0.051 0.000 0.922 251 L HN 0.132 nan 8.230 nan 0.000 0.443 252 E N -1.104 119.073 120.200 -0.039 0.000 2.122 252 E HA -0.132 4.212 4.350 -0.010 0.000 0.190 252 E C 2.070 178.660 176.600 -0.017 0.000 0.977 252 E CA 0.655 57.042 56.400 -0.022 0.000 0.820 252 E CB 0.331 30.020 29.700 -0.018 0.000 0.770 252 E HN 0.223 nan 8.360 nan 0.000 0.462 253 V N 0.267 120.169 119.914 -0.021 0.000 2.719 253 V HA 0.058 4.172 4.120 -0.010 0.000 0.252 253 V C 1.170 177.264 176.094 0.000 0.000 1.065 253 V CA 0.898 63.195 62.300 -0.006 0.000 1.086 253 V CB -0.741 31.082 31.823 0.001 0.000 0.700 253 V HN 0.557 nan 8.190 nan 0.000 0.467 254 G N 0.000 108.793 108.800 -0.011 0.000 5.446 254 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 254 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 254 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925