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 2ae0_1_X DATA FIRST_RESID 3 DATA SEQUENCE SKPTDRGQQY KDGKFTQPFS LVNQPDAVGA PINAGDFAEQ INHIRNSSPR DATA SEQUENCE LYGNQSNVYN AVQEWLRAGG DTRNMRQFGI DAWQMEGADN YGNVQFTGYY DATA SEQUENCE TPVIQARHTR QGEFQYPIYR MPPKRGRLSS RAEIYAGALS DKYILAYSNS DATA SEQUENCE LMDNFIMDVQ GSGYIDFGDG SPLNFFSYAG KNGHAYRSIG KVLIDRGEVK DATA SEQUENCE KEDMSMQAIR HWGETHSEAE VRELLEQNPS FVFFKPQSFA PVKGASAVPL DATA SEQUENCE VGRASVASDR SIIPPGTTLL AEVPLLDNNG KFNGQYELRL MVALDVGGAI DATA SEQUENCE KGQHFDIYQG IGPEAGHRAG WYNHYGRVWV LKTAP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.484 174.600 -0.194 0.000 1.055 3 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 3 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 4 K N 3.495 123.743 120.400 -0.253 0.000 2.753 4 K HA 0.504 4.825 4.320 0.001 0.000 0.185 4 K C -3.016 173.508 176.600 -0.126 0.000 1.071 4 K CA -1.570 54.451 56.287 -0.442 0.000 0.999 4 K CB 1.832 33.770 32.500 -0.936 0.000 1.244 4 K HN 0.407 nan 8.250 nan 0.000 0.594 5 P HA 0.067 nan 4.420 nan 0.000 0.272 5 P C 0.168 177.555 177.300 0.146 0.000 1.223 5 P CA -0.118 63.019 63.100 0.061 0.000 0.784 5 P CB 1.311 33.026 31.700 0.025 0.000 0.923 6 T N -4.469 110.162 114.554 0.128 0.000 3.087 6 T HA 0.034 4.385 4.350 0.001 0.000 0.283 6 T C 1.133 175.926 174.700 0.156 0.000 0.956 6 T CA -0.131 62.052 62.100 0.140 0.000 0.894 6 T CB -0.356 68.621 68.868 0.182 0.000 1.160 6 T HN 0.247 nan 8.240 nan 0.000 0.532 7 D N 2.382 122.874 120.400 0.153 0.000 2.190 7 D HA -0.102 4.539 4.640 0.001 0.000 0.200 7 D C 1.565 178.030 176.300 0.275 0.000 0.992 7 D CA 0.944 55.065 54.000 0.202 0.000 0.854 7 D CB 0.151 41.032 40.800 0.135 0.000 0.936 7 D HN 0.477 nan 8.370 nan 0.000 0.462 8 R N -1.446 119.172 120.500 0.197 0.000 2.507 8 R HA 0.271 4.612 4.340 0.001 0.000 0.298 8 R C 1.182 177.460 176.300 -0.037 0.000 0.999 8 R CA 0.462 56.714 56.100 0.254 0.000 1.082 8 R CB 1.026 31.524 30.300 0.329 0.000 1.246 8 R HN 0.109 nan 8.270 nan 0.000 0.553 9 G N 0.748 109.211 108.800 -0.561 0.000 2.184 9 G HA2 -0.258 3.703 3.960 0.001 0.000 0.206 9 G HA3 -0.258 3.703 3.960 0.001 0.000 0.206 9 G C -0.143 174.588 174.900 -0.281 0.000 0.995 9 G CA -0.612 43.808 45.100 -1.133 0.000 0.651 9 G HN 0.289 nan 8.290 nan 0.000 0.511 10 Q N 0.715 120.411 119.800 -0.174 0.000 2.361 10 Q HA 0.595 4.936 4.340 0.001 0.000 0.276 10 Q C 0.472 176.257 176.000 -0.359 0.000 1.022 10 Q CA 0.767 56.395 55.803 -0.292 0.000 0.898 10 Q CB 0.587 29.102 28.738 -0.372 0.000 1.246 10 Q HN 0.581 nan 8.270 nan 0.000 0.410 11 Q N 1.234 120.693 119.800 -0.568 0.000 2.423 11 Q HA 0.391 4.732 4.340 0.001 0.000 0.278 11 Q C -1.110 174.440 176.000 -0.750 0.000 1.097 11 Q CA -0.649 54.890 55.803 -0.440 0.000 0.809 11 Q CB 1.629 30.263 28.738 -0.174 0.000 1.391 11 Q HN 0.706 nan 8.270 nan 0.000 0.428 12 Y N -0.023 120.265 120.300 -0.019 0.000 2.658 12 Y HA 0.231 4.781 4.550 0.001 0.000 0.273 12 Y C 0.182 176.103 175.900 0.034 0.000 0.992 12 Y CA -0.340 57.739 58.100 -0.035 0.000 1.105 12 Y CB 0.590 38.916 38.460 -0.223 0.000 1.188 12 Y HN 0.439 nan 8.280 nan 0.000 0.616 13 K N -1.342 119.141 120.400 0.138 0.000 2.399 13 K HA 0.219 4.540 4.320 0.001 0.000 0.204 13 K C -0.316 176.357 176.600 0.122 0.000 1.023 13 K CA 0.147 56.507 56.287 0.121 0.000 1.127 13 K CB 0.545 33.101 32.500 0.094 0.000 0.856 13 K HN 0.045 nan 8.250 nan 0.000 0.514 14 D N 1.419 121.914 120.400 0.157 0.000 2.462 14 D HA 0.143 4.783 4.640 0.001 0.000 0.221 14 D C 0.640 176.943 176.300 0.004 0.000 1.173 14 D CA 0.301 54.382 54.000 0.134 0.000 0.831 14 D CB 0.785 41.735 40.800 0.251 0.000 1.001 14 D HN 0.331 nan 8.370 nan 0.000 0.499 15 G N 1.423 110.258 108.800 0.059 0.000 2.855 15 G HA2 -0.275 3.686 3.960 0.001 0.000 0.352 15 G HA3 -0.275 3.686 3.960 0.001 0.000 0.352 15 G C -0.287 174.587 174.900 -0.043 0.000 1.415 15 G CA -0.718 44.370 45.100 -0.020 0.000 0.871 15 G HN 0.261 nan 8.290 nan 0.000 0.543 16 K N -0.332 119.988 120.400 -0.134 0.000 2.183 16 K HA 0.617 4.938 4.320 0.001 0.000 0.274 16 K C -0.349 176.073 176.600 -0.297 0.000 1.009 16 K CA -0.645 55.491 56.287 -0.251 0.000 0.888 16 K CB 0.313 32.674 32.500 -0.233 0.000 1.078 16 K HN 0.291 nan 8.250 nan 0.000 0.459 17 F N 1.377 121.208 119.950 -0.197 0.000 2.375 17 F HA 0.151 4.679 4.527 0.001 0.000 0.333 17 F C 1.576 177.305 175.800 -0.118 0.000 1.104 17 F CA -0.228 57.700 58.000 -0.121 0.000 1.149 17 F CB 1.751 40.681 39.000 -0.116 0.000 1.190 17 F HN 0.639 nan 8.300 nan 0.000 0.533 18 T N -2.086 112.525 114.554 0.095 0.000 3.040 18 T HA 0.233 4.583 4.350 0.001 0.000 0.266 18 T C -0.199 174.535 174.700 0.058 0.000 1.005 18 T CA -0.295 61.829 62.100 0.040 0.000 0.906 18 T CB -0.229 68.646 68.868 0.012 0.000 1.082 18 T HN 0.650 nan 8.240 nan 0.000 0.531 19 Q N -0.382 119.480 119.800 0.103 0.000 2.418 19 Q HA 0.487 4.827 4.340 0.001 0.000 0.282 19 Q C -2.844 173.172 176.000 0.027 0.000 1.044 19 Q CA -2.287 53.564 55.803 0.080 0.000 0.813 19 Q CB 1.482 30.298 28.738 0.131 0.000 1.428 19 Q HN -0.210 nan 8.270 nan 0.000 0.402 20 P HA -0.102 nan 4.420 nan 0.000 0.216 20 P C -0.761 176.173 177.300 -0.610 0.000 1.150 20 P CA 1.448 64.327 63.100 -0.368 0.000 0.843 20 P CB 0.111 31.620 31.700 -0.318 0.000 0.787 21 F N -1.415 118.591 119.950 0.093 0.000 2.547 21 F HA 0.425 4.952 4.527 0.001 0.000 0.316 21 F C 0.118 176.171 175.800 0.421 0.000 1.121 21 F CA -0.849 57.280 58.000 0.214 0.000 0.911 21 F CB 1.800 40.894 39.000 0.156 0.000 1.179 21 F HN -0.359 nan 8.300 nan 0.000 0.443 22 S N 4.533 120.615 115.700 0.637 0.000 2.647 22 S HA 0.508 4.978 4.470 0.001 0.000 0.300 22 S C -1.102 173.664 174.600 0.276 0.000 1.129 22 S CA -0.829 57.667 58.200 0.494 0.000 1.029 22 S CB 1.294 64.744 63.200 0.416 0.000 1.007 22 S HN 0.762 nan 8.310 nan 0.000 0.484 23 L N 5.102 126.237 121.223 -0.146 0.000 2.477 23 L HA 0.375 4.716 4.340 0.001 0.000 0.272 23 L C -0.189 176.530 176.870 -0.252 0.000 1.157 23 L CA -0.099 54.340 54.840 -0.669 0.000 0.889 23 L CB 0.672 42.070 42.059 -1.103 0.000 1.158 23 L HN 0.806 nan 8.230 nan 0.000 0.473 24 V N 2.548 122.364 119.914 -0.164 0.000 2.769 24 V HA 0.452 4.572 4.120 0.001 0.000 0.312 24 V C 0.814 176.834 176.094 -0.123 0.000 1.058 24 V CA -0.962 61.304 62.300 -0.057 0.000 0.952 24 V CB 1.633 33.516 31.823 0.099 0.000 1.019 24 V HN 0.673 nan 8.190 nan 0.000 0.445 25 N N 1.031 119.674 118.700 -0.095 0.000 2.188 25 N HA -0.013 4.728 4.740 0.001 0.000 0.184 25 N C 0.339 175.777 175.510 -0.120 0.000 1.018 25 N CA 1.223 54.209 53.050 -0.106 0.000 0.858 25 N CB -0.131 38.310 38.487 -0.077 0.000 0.989 25 N HN 0.850 nan 8.380 nan 0.000 0.426 26 Q N -0.567 119.166 119.800 -0.111 0.000 2.295 26 Q HA 0.315 4.656 4.340 0.001 0.000 0.268 26 Q C -2.706 173.182 176.000 -0.187 0.000 1.010 26 Q CA -1.489 54.221 55.803 -0.156 0.000 0.856 26 Q CB 3.140 31.809 28.738 -0.115 0.000 1.349 26 Q HN 0.019 nan 8.270 nan 0.000 0.412 27 P HA -0.044 nan 4.420 nan 0.000 0.268 27 P C -0.572 176.499 177.300 -0.381 0.000 1.205 27 P CA 0.014 62.681 63.100 -0.721 0.000 0.771 27 P CB 0.629 31.376 31.700 -1.588 0.000 0.858 28 D N 2.035 122.427 120.400 -0.013 0.000 2.608 28 D HA 0.354 4.994 4.640 0.001 0.000 0.224 28 D C -0.758 175.589 176.300 0.078 0.000 1.123 28 D CA -0.125 53.938 54.000 0.106 0.000 1.030 28 D CB -1.023 39.929 40.800 0.253 0.000 1.093 28 D HN 0.381 nan 8.370 nan 0.000 0.497 29 A N 1.988 124.739 122.820 -0.116 0.000 2.456 29 A HA 0.496 4.817 4.320 0.001 0.000 0.288 29 A C -0.593 176.958 177.584 -0.055 0.000 1.042 29 A CA -0.788 51.207 52.037 -0.070 0.000 0.738 29 A CB 1.120 19.996 19.000 -0.205 0.000 1.266 29 A HN 0.349 nan 8.150 nan 0.000 0.407 30 V N 1.370 121.287 119.914 0.004 0.000 2.509 30 V HA 0.922 5.043 4.120 0.001 0.000 0.284 30 V C 0.683 176.788 176.094 0.019 0.000 1.047 30 V CA 0.782 63.088 62.300 0.011 0.000 0.952 30 V CB 0.371 32.209 31.823 0.025 0.000 0.988 30 V HN 2.853 nan 8.190 nan 0.000 0.469 31 G N 2.911 111.723 108.800 0.019 0.000 2.512 31 G HA2 0.412 4.373 3.960 0.001 0.000 0.210 31 G HA3 0.412 4.373 3.960 0.001 0.000 0.210 31 G C -0.151 174.761 174.900 0.020 0.000 1.295 31 G CA -0.083 45.028 45.100 0.017 0.000 0.934 31 G HN 2.319 nan 8.290 nan 0.000 0.554 32 A N 0.071 122.880 122.820 -0.018 0.000 2.380 32 A HA 0.942 5.263 4.320 0.001 0.000 0.315 32 A C -2.546 174.988 177.584 -0.083 0.000 1.101 32 A CA -1.035 50.956 52.037 -0.077 0.000 0.771 32 A CB 1.306 20.211 19.000 -0.159 0.000 1.287 32 A HN 0.708 nan 8.150 nan 0.000 0.436 33 P HA 0.143 nan 4.420 nan 0.000 0.267 33 P C 0.624 177.864 177.300 -0.100 0.000 1.200 33 P CA 0.051 63.093 63.100 -0.096 0.000 0.772 33 P CB 0.286 31.889 31.700 -0.162 0.000 0.855 34 I N -0.480 120.058 120.570 -0.052 0.000 3.793 34 I HA 0.148 4.319 4.170 0.001 0.000 0.315 34 I C 0.517 176.611 176.117 -0.038 0.000 1.275 34 I CA 0.290 61.563 61.300 -0.045 0.000 1.214 34 I CB -0.391 37.595 38.000 -0.023 0.000 1.018 34 I HN 0.115 nan 8.210 nan 0.000 0.439 35 N N 1.749 120.429 118.700 -0.033 0.000 2.535 35 N HA 0.301 5.041 4.740 0.001 0.000 0.294 35 N C 1.009 176.533 175.510 0.023 0.000 1.408 35 N CA 0.201 53.251 53.050 0.000 0.000 0.927 35 N CB 0.553 39.056 38.487 0.028 0.000 1.276 35 N HN 0.263 nan 8.380 nan 0.000 0.505 36 A N 0.582 123.386 122.820 -0.027 0.000 1.917 36 A HA -0.034 4.286 4.320 0.001 0.000 0.219 36 A C 2.123 179.744 177.584 0.061 0.000 1.182 36 A CA 1.949 53.980 52.037 -0.009 0.000 0.633 36 A CB -1.258 17.685 19.000 -0.095 0.000 0.819 36 A HN 0.461 nan 8.150 nan 0.000 0.448 37 G N -0.422 108.390 108.800 0.021 0.000 2.421 37 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 37 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 37 G C 1.154 176.070 174.900 0.026 0.000 1.171 37 G CA 1.187 46.295 45.100 0.013 0.000 0.775 37 G HN 0.462 nan 8.290 nan 0.000 0.543 38 D N -0.073 120.354 120.400 0.044 0.000 2.144 38 D HA -0.091 4.550 4.640 0.001 0.000 0.199 38 D C 1.946 178.290 176.300 0.072 0.000 0.984 38 D CA 0.446 54.476 54.000 0.050 0.000 0.834 38 D CB -0.354 40.481 40.800 0.058 0.000 0.955 38 D HN 0.295 nan 8.370 nan 0.000 0.465 39 F N 1.714 121.647 119.950 -0.028 0.000 2.102 39 F HA -0.134 4.394 4.527 0.001 0.000 0.298 39 F C 2.204 177.971 175.800 -0.054 0.000 1.105 39 F CA 1.535 59.517 58.000 -0.031 0.000 1.239 39 F CB -0.287 38.700 39.000 -0.023 0.000 0.991 39 F HN -0.060 nan 8.300 nan 0.000 0.474 40 A N -0.064 122.742 122.820 -0.024 0.000 1.902 40 A HA -0.259 4.062 4.320 0.001 0.000 0.217 40 A C 2.269 179.728 177.584 -0.209 0.000 1.181 40 A CA 1.848 53.807 52.037 -0.130 0.000 0.623 40 A CB -1.090 17.897 19.000 -0.022 0.000 0.818 40 A HN 0.593 nan 8.150 nan 0.000 0.443 41 E N -0.872 119.239 120.200 -0.148 0.000 2.110 41 E HA -0.292 4.059 4.350 0.001 0.000 0.193 41 E C 2.157 178.641 176.600 -0.192 0.000 0.988 41 E CA 1.510 57.805 56.400 -0.175 0.000 0.804 41 E CB -0.105 29.543 29.700 -0.087 0.000 0.745 41 E HN 0.613 nan 8.360 nan 0.000 0.458 42 Q N 0.461 120.164 119.800 -0.161 0.000 2.079 42 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 42 Q C 2.005 177.843 176.000 -0.270 0.000 0.974 42 Q CA 1.368 57.090 55.803 -0.135 0.000 0.840 42 Q CB -0.116 28.526 28.738 -0.161 0.000 0.898 42 Q HN 0.330 nan 8.270 nan 0.000 0.430 43 I N 1.025 121.294 120.570 -0.501 0.000 2.286 43 I HA -0.231 3.939 4.170 0.001 0.000 0.248 43 I C 2.158 178.086 176.117 -0.315 0.000 1.115 43 I CA 1.336 62.321 61.300 -0.525 0.000 1.392 43 I CB -1.598 36.018 38.000 -0.640 0.000 1.065 43 I HN 0.482 nan 8.210 nan 0.000 0.418 44 N N 0.103 118.621 118.700 -0.305 0.000 2.166 44 N HA -0.226 4.515 4.740 0.001 0.000 0.186 44 N C 1.912 177.263 175.510 -0.266 0.000 1.019 44 N CA 0.967 53.834 53.050 -0.305 0.000 0.856 44 N CB 0.012 38.310 38.487 -0.315 0.000 0.993 44 N HN 0.393 nan 8.380 nan 0.000 0.426 45 H N 0.847 119.818 119.070 -0.166 0.000 2.389 45 H HA -0.008 4.548 4.556 0.001 0.000 0.299 45 H C 2.202 177.463 175.328 -0.110 0.000 1.081 45 H CA 0.843 56.817 56.048 -0.123 0.000 1.345 45 H CB -0.023 29.674 29.762 -0.107 0.000 1.393 45 H HN 0.328 nan 8.280 nan 0.000 0.520 46 I N 0.091 120.661 120.570 -0.001 0.000 2.252 46 I HA -0.221 3.950 4.170 0.001 0.000 0.245 46 I C 2.835 178.955 176.117 0.005 0.000 1.102 46 I CA 0.777 62.096 61.300 0.031 0.000 1.385 46 I CB -0.249 37.795 38.000 0.073 0.000 1.064 46 I HN 0.078 nan 8.210 nan 0.000 0.414 47 R N 1.014 121.400 120.500 -0.189 0.000 2.096 47 R HA -0.200 4.141 4.340 0.001 0.000 0.240 47 R C 2.059 178.246 176.300 -0.188 0.000 1.139 47 R CA 1.999 57.839 56.100 -0.433 0.000 0.952 47 R CB -0.159 29.746 30.300 -0.658 0.000 0.854 47 R HN 0.419 nan 8.270 nan 0.000 0.436 48 N N -0.769 117.856 118.700 -0.125 0.000 2.290 48 N HA -0.026 4.715 4.740 0.001 0.000 0.179 48 N C 1.571 177.074 175.510 -0.011 0.000 1.016 48 N CA 1.148 54.161 53.050 -0.060 0.000 0.871 48 N CB 0.043 38.499 38.487 -0.051 0.000 0.987 48 N HN 0.068 nan 8.380 nan 0.000 0.431 49 S N -0.790 114.917 115.700 0.011 0.000 2.478 49 S HA 0.096 4.566 4.470 0.001 0.000 0.222 49 S C 0.846 175.459 174.600 0.022 0.000 1.008 49 S CA 0.008 58.217 58.200 0.016 0.000 0.928 49 S CB 0.428 63.635 63.200 0.012 0.000 0.781 49 S HN 0.127 nan 8.310 nan 0.000 0.518 50 S N 1.657 117.381 115.700 0.041 0.000 2.317 50 S HA 0.293 4.764 4.470 0.001 0.000 0.144 50 S C -2.286 172.377 174.600 0.105 0.000 1.660 50 S CA -1.324 56.914 58.200 0.064 0.000 1.273 50 S CB 0.671 63.913 63.200 0.070 0.000 1.330 50 S HN 0.040 nan 8.310 nan 0.000 0.395 51 P HA -0.163 nan 4.420 nan 0.000 0.218 51 P C 1.463 178.853 177.300 0.150 0.000 1.148 51 P CA 0.711 63.887 63.100 0.127 0.000 0.822 51 P CB 0.123 31.867 31.700 0.074 0.000 0.784 52 R N -0.299 120.261 120.500 0.099 0.000 2.066 52 R HA -0.112 4.229 4.340 0.001 0.000 0.232 52 R C 2.333 178.682 176.300 0.081 0.000 1.131 52 R CA 1.067 57.212 56.100 0.075 0.000 0.955 52 R CB -0.902 29.428 30.300 0.049 0.000 0.851 52 R HN 0.071 nan 8.270 nan 0.000 0.432 53 L N 0.314 121.599 121.223 0.103 0.000 2.093 53 L HA -0.169 4.172 4.340 0.001 0.000 0.208 53 L C 2.072 179.034 176.870 0.153 0.000 1.085 53 L CA 1.674 56.580 54.840 0.110 0.000 0.755 53 L CB -0.774 41.361 42.059 0.127 0.000 0.904 53 L HN 0.227 nan 8.230 nan 0.000 0.435 54 Y N 0.066 120.433 120.300 0.112 0.000 2.145 54 Y HA -0.107 4.444 4.550 0.001 0.000 0.286 54 Y C 2.293 178.243 175.900 0.084 0.000 1.145 54 Y CA 1.827 60.026 58.100 0.166 0.000 1.148 54 Y CB -0.819 37.721 38.460 0.134 0.000 0.981 54 Y HN 0.189 nan 8.280 nan 0.000 0.507 55 G N -0.319 108.506 108.800 0.041 0.000 2.442 55 G HA2 -0.324 3.637 3.960 0.001 0.000 0.219 55 G HA3 -0.324 3.637 3.960 0.001 0.000 0.219 55 G C 1.377 176.192 174.900 -0.142 0.000 1.141 55 G CA 1.169 46.234 45.100 -0.058 0.000 0.763 55 G HN 0.565 nan 8.290 nan 0.000 0.554 56 N N -0.346 118.288 118.700 -0.110 0.000 2.354 56 N HA -0.019 4.722 4.740 0.001 0.000 0.179 56 N C 1.760 177.142 175.510 -0.215 0.000 1.021 56 N CA 0.571 53.547 53.050 -0.123 0.000 0.887 56 N CB 0.124 38.570 38.487 -0.068 0.000 0.974 56 N HN 0.183 nan 8.380 nan 0.000 0.437 57 Q N -0.216 119.377 119.800 -0.345 0.000 2.217 57 Q HA 0.129 4.470 4.340 0.001 0.000 0.217 57 Q C 1.643 177.122 176.000 -0.868 0.000 0.844 57 Q CA 0.118 55.559 55.803 -0.603 0.000 0.957 57 Q CB 0.646 28.925 28.738 -0.765 0.000 1.127 57 Q HN 0.343 nan 8.270 nan 0.000 0.503 58 S N 1.020 116.293 115.700 -0.712 0.000 2.387 58 S HA -0.260 4.210 4.470 0.001 0.000 0.230 58 S C 1.726 176.149 174.600 -0.295 0.000 1.035 58 S CA 1.745 59.558 58.200 -0.645 0.000 1.014 58 S CB -0.336 62.428 63.200 -0.727 0.000 0.836 58 S HN 0.402 nan 8.310 nan 0.000 0.466 59 N N 0.940 119.499 118.700 -0.235 0.000 2.149 59 N HA -0.078 4.663 4.740 0.001 0.000 0.188 59 N C 1.493 176.962 175.510 -0.067 0.000 1.019 59 N CA 1.574 54.560 53.050 -0.107 0.000 0.857 59 N CB -0.328 38.108 38.487 -0.085 0.000 0.997 59 N HN 0.356 nan 8.380 nan 0.000 0.426 60 V N -0.225 119.598 119.914 -0.151 0.000 2.323 60 V HA -0.197 3.923 4.120 0.001 0.000 0.244 60 V C 1.526 177.696 176.094 0.127 0.000 1.041 60 V CA 1.508 63.778 62.300 -0.050 0.000 1.025 60 V CB -0.939 30.814 31.823 -0.117 0.000 0.656 60 V HN 0.387 nan 8.190 nan 0.000 0.451 61 Y N 0.802 121.171 120.300 0.115 0.000 2.165 61 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 61 Y C 2.575 178.597 175.900 0.204 0.000 1.155 61 Y CA 1.681 59.910 58.100 0.214 0.000 1.164 61 Y CB -0.544 38.007 38.460 0.151 0.000 0.978 61 Y HN 0.347 nan 8.280 nan 0.000 0.513 62 N N 0.134 118.992 118.700 0.263 0.000 2.084 62 N HA -0.202 4.539 4.740 0.001 0.000 0.190 62 N C 2.051 177.663 175.510 0.170 0.000 1.030 62 N CA 0.779 53.945 53.050 0.194 0.000 0.849 62 N CB -0.277 38.285 38.487 0.126 0.000 1.012 62 N HN 0.307 nan 8.380 nan 0.000 0.423 63 A N 0.814 123.729 122.820 0.158 0.000 1.902 63 A HA -0.096 4.225 4.320 0.001 0.000 0.217 63 A C 2.409 180.086 177.584 0.155 0.000 1.181 63 A CA 1.171 53.301 52.037 0.155 0.000 0.623 63 A CB -0.755 18.330 19.000 0.142 0.000 0.818 63 A HN 0.107 nan 8.150 nan 0.000 0.443 64 V N -0.061 119.993 119.914 0.233 0.000 2.343 64 V HA -0.250 3.871 4.120 0.001 0.000 0.247 64 V C 2.746 178.969 176.094 0.215 0.000 1.051 64 V CA 2.003 64.495 62.300 0.320 0.000 1.036 64 V CB -0.709 31.305 31.823 0.319 0.000 0.654 64 V HN 0.537 nan 8.190 nan 0.000 0.451 65 Q N -0.284 119.648 119.800 0.220 0.000 2.084 65 Q HA -0.244 4.096 4.340 0.001 0.000 0.202 65 Q C 2.278 178.273 176.000 -0.008 0.000 0.978 65 Q CA 1.955 57.837 55.803 0.132 0.000 0.844 65 Q CB -0.256 28.586 28.738 0.173 0.000 0.898 65 Q HN 0.753 nan 8.270 nan 0.000 0.426 66 E N 0.054 120.238 120.200 -0.027 0.000 2.051 66 E HA -0.182 4.169 4.350 0.001 0.000 0.192 66 E C 1.621 177.939 176.600 -0.470 0.000 0.991 66 E CA 1.380 57.696 56.400 -0.140 0.000 0.799 66 E CB -0.485 29.198 29.700 -0.027 0.000 0.748 66 E HN 0.391 nan 8.360 nan 0.000 0.449 67 W N 1.015 121.760 121.300 -0.926 0.000 2.335 67 W HA -0.162 4.499 4.660 0.001 0.000 0.311 67 W C 1.656 177.882 176.519 -0.488 0.000 1.213 67 W CA 1.836 58.472 57.345 -1.181 0.000 1.274 67 W CB -0.691 28.340 29.460 -0.716 0.000 1.148 67 W HN 0.157 nan 8.180 nan 0.000 0.498 68 L N 0.480 121.340 121.223 -0.604 0.000 2.017 68 L HA -0.212 4.128 4.340 0.001 0.000 0.208 68 L C 2.883 179.529 176.870 -0.373 0.000 1.073 68 L CA 2.070 56.523 54.840 -0.645 0.000 0.745 68 L CB -1.025 40.774 42.059 -0.433 0.000 0.894 68 L HN -0.019 nan 8.230 nan 0.000 0.432 69 R N 0.327 120.687 120.500 -0.233 0.000 2.152 69 R HA -0.144 4.197 4.340 0.001 0.000 0.232 69 R C 2.025 178.263 176.300 -0.104 0.000 1.117 69 R CA 1.253 57.273 56.100 -0.132 0.000 0.981 69 R CB -0.129 30.128 30.300 -0.072 0.000 0.870 69 R HN 0.353 nan 8.270 nan 0.000 0.451 70 A N -1.075 121.673 122.820 -0.119 0.000 2.208 70 A HA 0.209 4.529 4.320 0.001 0.000 0.209 70 A C 1.381 178.961 177.584 -0.007 0.000 1.161 70 A CA 0.976 53.017 52.037 0.007 0.000 0.782 70 A CB 0.162 19.275 19.000 0.188 0.000 0.816 70 A HN 0.585 nan 8.150 nan 0.000 0.477 71 G N -3.097 105.626 108.800 -0.129 0.000 3.110 71 G HA2 0.251 4.212 3.960 0.001 0.000 0.205 71 G HA3 0.251 4.212 3.960 0.001 0.000 0.205 71 G C 1.348 176.090 174.900 -0.262 0.000 1.019 71 G CA 0.699 45.726 45.100 -0.123 0.000 0.826 71 G HN 1.816 nan 8.290 nan 0.000 0.481 72 G N 0.192 108.668 108.800 -0.541 0.000 2.175 72 G HA2 -0.280 3.680 3.960 0.001 0.000 0.265 72 G HA3 -0.280 3.680 3.960 0.001 0.000 0.265 72 G C 0.119 174.780 174.900 -0.398 0.000 0.979 72 G CA 1.377 45.825 45.100 -1.087 0.000 0.663 72 G HN 1.200 nan 8.290 nan 0.000 0.533 73 D N 0.004 120.434 120.400 0.051 0.000 2.424 73 D HA 0.426 5.067 4.640 0.001 0.000 0.244 73 D C 2.133 178.704 176.300 0.450 0.000 1.134 73 D CA 0.925 55.042 54.000 0.196 0.000 0.881 73 D CB 0.678 41.554 40.800 0.127 0.000 1.191 73 D HN 0.250 nan 8.370 nan 0.000 0.445 74 T N 1.408 116.142 114.554 0.300 0.000 2.897 74 T HA -0.176 4.174 4.350 0.001 0.000 0.271 74 T C 1.633 176.347 174.700 0.024 0.000 1.084 74 T CA 0.683 62.883 62.100 0.165 0.000 1.123 74 T CB -0.059 68.793 68.868 -0.027 0.000 0.865 74 T HN 0.341 nan 8.240 nan 0.000 0.496 75 R N 1.435 121.971 120.500 0.061 0.000 2.276 75 R HA 0.152 4.493 4.340 0.001 0.000 0.203 75 R C 0.827 177.147 176.300 0.032 0.000 1.017 75 R CA 0.513 56.622 56.100 0.015 0.000 1.010 75 R CB -0.321 29.992 30.300 0.021 0.000 0.900 75 R HN 0.489 nan 8.270 nan 0.000 0.469 76 N N 0.110 118.888 118.700 0.128 0.000 2.204 76 N HA 0.132 4.873 4.740 0.001 0.000 0.219 76 N C 1.262 176.852 175.510 0.133 0.000 1.151 76 N CA 0.022 53.170 53.050 0.163 0.000 0.867 76 N CB 0.366 39.041 38.487 0.313 0.000 1.043 76 N HN 0.148 nan 8.380 nan 0.000 0.516 77 M N -0.009 119.498 119.600 -0.154 0.000 2.159 77 M HA -0.040 4.441 4.480 0.001 0.000 0.263 77 M C 1.886 178.071 176.300 -0.192 0.000 1.063 77 M CA 1.337 56.341 55.300 -0.492 0.000 1.110 77 M CB -0.066 32.066 32.600 -0.779 0.000 1.374 77 M HN 0.023 nan 8.290 nan 0.000 0.411 78 R N 0.407 120.808 120.500 -0.164 0.000 2.152 78 R HA -0.129 4.211 4.340 0.001 0.000 0.232 78 R C 1.944 178.149 176.300 -0.160 0.000 1.117 78 R CA 1.135 57.152 56.100 -0.139 0.000 0.981 78 R CB -0.417 29.806 30.300 -0.128 0.000 0.870 78 R HN 0.602 nan 8.270 nan 0.000 0.451 79 Q N -0.725 118.925 119.800 -0.250 0.000 2.291 79 Q HA -0.111 4.229 4.340 0.001 0.000 0.206 79 Q C 0.533 176.131 176.000 -0.670 0.000 0.976 79 Q CA 1.170 56.668 55.803 -0.508 0.000 0.875 79 Q CB 0.097 28.364 28.738 -0.785 0.000 0.927 79 Q HN 0.322 nan 8.270 nan 0.000 0.450 80 F N -1.500 118.424 119.950 -0.043 0.000 2.668 80 F HA 0.337 4.865 4.527 0.001 0.000 0.301 80 F C 1.215 176.995 175.800 -0.034 0.000 1.106 80 F CA 0.111 58.104 58.000 -0.013 0.000 1.289 80 F CB 0.830 39.852 39.000 0.038 0.000 1.006 80 F HN -0.010 nan 8.300 nan 0.000 0.535 81 G N 1.457 110.277 108.800 0.033 0.000 2.160 81 G HA2 -0.323 3.637 3.960 0.001 0.000 0.251 81 G HA3 -0.323 3.637 3.960 0.001 0.000 0.251 81 G C 0.127 175.032 174.900 0.008 0.000 1.008 81 G CA -0.128 44.980 45.100 0.013 0.000 0.724 81 G HN 0.383 nan 8.290 nan 0.000 0.514 82 I N 1.338 121.892 120.570 -0.027 0.000 2.337 82 I HA 0.259 4.429 4.170 0.001 0.000 0.291 82 I C -0.354 175.701 176.117 -0.104 0.000 1.046 82 I CA -0.595 60.659 61.300 -0.076 0.000 1.324 82 I CB 0.796 38.675 38.000 -0.203 0.000 1.409 82 I HN -0.061 nan 8.210 nan 0.000 0.494 83 D N 6.017 126.400 120.400 -0.029 0.000 2.177 83 D HA 0.483 5.124 4.640 0.001 0.000 0.247 83 D C -0.265 176.021 176.300 -0.024 0.000 1.063 83 D CA -0.163 53.799 54.000 -0.064 0.000 0.867 83 D CB 2.133 42.951 40.800 0.030 0.000 1.168 83 D HN 0.548 nan 8.370 nan 0.000 0.445 84 A N 2.811 125.553 122.820 -0.130 0.000 2.267 84 A HA 0.433 4.754 4.320 0.001 0.000 0.315 84 A C -1.204 176.434 177.584 0.090 0.000 1.297 84 A CA -0.767 51.294 52.037 0.040 0.000 0.865 84 A CB 0.265 19.218 19.000 -0.079 0.000 1.165 84 A HN 0.501 nan 8.150 nan 0.000 0.513 85 W N 2.013 123.482 121.300 0.281 0.000 2.283 85 W HA 0.456 5.117 4.660 0.001 0.000 0.317 85 W C 0.630 177.375 176.519 0.377 0.000 1.042 85 W CA -0.171 57.358 57.345 0.307 0.000 1.348 85 W CB 0.948 30.534 29.460 0.209 0.000 1.216 85 W HN 0.754 nan 8.180 nan 0.000 0.404 86 Q N 3.466 123.573 119.800 0.512 0.000 2.313 86 Q HA 0.277 4.618 4.340 0.001 0.000 0.266 86 Q C 0.019 176.025 176.000 0.010 0.000 0.989 86 Q CA -0.027 55.844 55.803 0.112 0.000 0.890 86 Q CB 0.667 29.492 28.738 0.144 0.000 1.200 86 Q HN 0.425 nan 8.270 nan 0.000 0.396 87 M N 3.270 122.732 119.600 -0.229 0.000 2.211 87 M HA 0.053 4.534 4.480 0.001 0.000 0.356 87 M C 1.130 176.964 176.300 -0.776 0.000 1.216 87 M CA 0.040 55.088 55.300 -0.420 0.000 1.134 87 M CB 1.023 33.460 32.600 -0.271 0.000 1.564 87 M HN 0.747 nan 8.290 nan 0.000 0.463 88 E N 2.162 121.845 120.200 -0.862 0.000 2.268 88 E HA 0.119 4.470 4.350 0.001 0.000 0.195 88 E C 0.871 177.101 176.600 -0.615 0.000 0.995 88 E CA 0.549 56.336 56.400 -1.022 0.000 0.836 88 E CB 0.007 29.363 29.700 -0.573 0.000 0.763 88 E HN 0.941 nan 8.360 nan 0.000 0.491 89 G N 0.987 109.504 108.800 -0.472 0.000 2.598 89 G HA2 -0.324 3.636 3.960 0.001 0.000 0.244 89 G HA3 -0.324 3.636 3.960 0.001 0.000 0.244 89 G C 0.772 175.541 174.900 -0.218 0.000 1.302 89 G CA 0.567 45.482 45.100 -0.308 0.000 0.903 89 G HN 0.687 nan 8.290 nan 0.000 0.575 90 A N -0.705 122.041 122.820 -0.122 0.000 2.123 90 A HA 0.345 4.666 4.320 0.001 0.000 0.214 90 A C 1.659 179.201 177.584 -0.070 0.000 1.152 90 A CA 2.232 54.224 52.037 -0.075 0.000 0.728 90 A CB -0.192 18.826 19.000 0.030 0.000 0.814 90 A HN 1.413 nan 8.150 nan 0.000 0.464 91 D N -2.724 117.640 120.400 -0.060 0.000 2.513 91 D HA 0.066 4.706 4.640 0.001 0.000 0.222 91 D C 0.082 176.401 176.300 0.032 0.000 1.210 91 D CA -0.005 54.012 54.000 0.029 0.000 0.825 91 D CB -1.502 39.368 40.800 0.118 0.000 1.037 91 D HN 0.453 nan 8.370 nan 0.000 0.506 92 N N -0.763 117.889 118.700 -0.080 0.000 2.782 92 N HA -0.262 4.479 4.740 0.001 0.000 0.251 92 N C -0.674 174.786 175.510 -0.083 0.000 1.101 92 N CA 0.589 53.563 53.050 -0.126 0.000 0.764 92 N CB -1.263 37.130 38.487 -0.156 0.000 1.122 92 N HN 0.251 nan 8.380 nan 0.000 0.561 93 Y N -0.611 119.766 120.300 0.128 0.000 2.588 93 Y HA 0.355 4.905 4.550 0.001 0.000 0.247 93 Y C 1.608 177.605 175.900 0.162 0.000 1.157 93 Y CA 0.539 58.797 58.100 0.263 0.000 1.215 93 Y CB 1.121 39.726 38.460 0.241 0.000 1.245 93 Y HN 0.218 nan 8.280 nan 0.000 0.534 94 G N 0.237 108.968 108.800 -0.116 0.000 2.175 94 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 94 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 94 G C -0.096 174.660 174.900 -0.241 0.000 0.982 94 G CA -0.245 44.633 45.100 -0.370 0.000 0.641 94 G HN 0.252 nan 8.290 nan 0.000 0.527 95 N N 1.192 119.799 118.700 -0.156 0.000 2.448 95 N HA 0.344 5.085 4.740 0.001 0.000 0.250 95 N C 0.350 175.865 175.510 0.008 0.000 1.136 95 N CA 0.131 53.123 53.050 -0.098 0.000 0.953 95 N CB 1.496 39.850 38.487 -0.221 0.000 1.251 95 N HN 0.173 nan 8.380 nan 0.000 0.502 96 V N 2.215 122.117 119.914 -0.019 0.000 2.508 96 V HA 0.031 4.152 4.120 0.001 0.000 0.281 96 V C 0.922 176.942 176.094 -0.124 0.000 1.041 96 V CA -0.503 61.718 62.300 -0.132 0.000 1.016 96 V CB 1.113 32.787 31.823 -0.248 0.000 0.984 96 V HN 0.523 nan 8.190 nan 0.000 0.478 97 Q N 4.221 123.906 119.800 -0.192 0.000 2.286 97 Q HA 0.261 4.602 4.340 0.001 0.000 0.267 97 Q C -1.470 174.301 176.000 -0.382 0.000 1.028 97 Q CA 0.164 55.726 55.803 -0.402 0.000 0.901 97 Q CB 0.302 28.810 28.738 -0.384 0.000 1.183 97 Q HN 0.655 nan 8.270 nan 0.000 0.392 98 F N 2.305 122.143 119.950 -0.186 0.000 2.507 98 F HA 0.414 4.941 4.527 0.001 0.000 0.325 98 F C 0.223 176.049 175.800 0.043 0.000 1.116 98 F CA -0.481 57.556 58.000 0.061 0.000 0.930 98 F CB 2.311 41.356 39.000 0.074 0.000 1.146 98 F HN 0.560 nan 8.300 nan 0.000 0.447 99 T N -0.199 114.618 114.554 0.438 0.000 2.887 99 T HA 0.896 5.246 4.350 0.001 0.000 0.292 99 T C -0.434 174.474 174.700 0.348 0.000 1.087 99 T CA -1.076 61.219 62.100 0.324 0.000 1.009 99 T CB 1.876 70.959 68.868 0.357 0.000 1.203 99 T HN 0.771 nan 8.240 nan 0.000 0.518 100 G N -0.153 108.822 108.800 0.292 0.000 2.519 100 G HA2 0.717 4.678 3.960 0.001 0.000 0.307 100 G HA3 0.717 4.678 3.960 0.001 0.000 0.307 100 G C -1.694 173.454 174.900 0.414 0.000 1.266 100 G CA -1.173 44.110 45.100 0.306 0.000 0.970 100 G HN 1.060 nan 8.290 nan 0.000 0.481 101 Y N -0.249 120.181 120.300 0.216 0.000 2.615 101 Y HA 0.840 5.390 4.550 0.001 0.000 0.341 101 Y C -1.166 174.920 175.900 0.309 0.000 1.089 101 Y CA -1.775 56.489 58.100 0.273 0.000 1.049 101 Y CB 1.981 40.572 38.460 0.219 0.000 1.296 101 Y HN 0.993 nan 8.280 nan 0.000 0.470 102 Y N -1.728 118.577 120.300 0.009 0.000 2.725 102 Y HA 0.706 5.256 4.550 0.001 0.000 0.333 102 Y C -1.726 174.214 175.900 0.067 0.000 1.242 102 Y CA -1.802 56.194 58.100 -0.173 0.000 1.059 102 Y CB 1.088 39.422 38.460 -0.210 0.000 1.306 102 Y HN 0.652 nan 8.280 nan 0.000 0.454 103 T N 4.451 118.981 114.554 -0.040 0.000 2.738 103 T HA 0.459 4.810 4.350 0.001 0.000 0.298 103 T C -2.782 171.825 174.700 -0.154 0.000 0.962 103 T CA -1.219 60.844 62.100 -0.061 0.000 0.972 103 T CB 0.694 69.593 68.868 0.052 0.000 0.928 103 T HN 0.340 nan 8.240 nan 0.000 0.474 104 P HA 0.344 nan 4.420 nan 0.000 0.274 104 P C -0.878 176.466 177.300 0.074 0.000 1.231 104 P CA -0.558 62.473 63.100 -0.114 0.000 0.790 104 P CB 0.710 32.300 31.700 -0.183 0.000 0.951 105 V N 4.361 124.342 119.914 0.112 0.000 2.349 105 V HA 0.283 4.403 4.120 0.001 0.000 0.284 105 V C 0.300 176.448 176.094 0.090 0.000 1.014 105 V CA -0.480 61.890 62.300 0.116 0.000 0.826 105 V CB 0.732 32.607 31.823 0.086 0.000 1.009 105 V HN 0.423 nan 8.190 nan 0.000 0.431 106 I N 4.758 125.372 120.570 0.073 0.000 2.471 106 I HA 0.194 4.365 4.170 0.001 0.000 0.286 106 I C 0.411 176.541 176.117 0.021 0.000 1.079 106 I CA -0.157 61.166 61.300 0.038 0.000 1.398 106 I CB 0.732 38.726 38.000 -0.009 0.000 1.403 106 I HN 0.472 nan 8.210 nan 0.000 0.530 107 Q N 5.609 125.462 119.800 0.088 0.000 2.279 107 Q HA 0.640 4.981 4.340 0.001 0.000 0.256 107 Q C -0.463 175.672 176.000 0.224 0.000 0.937 107 Q CA -0.202 55.695 55.803 0.157 0.000 0.933 107 Q CB 1.885 30.798 28.738 0.291 0.000 1.189 107 Q HN 0.789 nan 8.270 nan 0.000 0.417 108 A N 3.248 126.049 122.820 -0.032 0.000 2.594 108 A HA 0.863 5.184 4.320 0.001 0.000 0.291 108 A C -0.886 176.510 177.584 -0.314 0.000 1.105 108 A CA -0.758 51.218 52.037 -0.102 0.000 0.694 108 A CB 1.710 20.559 19.000 -0.251 0.000 1.291 108 A HN 0.524 nan 8.150 nan 0.000 0.410 109 R N -0.763 119.623 120.500 -0.190 0.000 2.912 109 R HA 0.463 4.804 4.340 0.001 0.000 0.262 109 R C -0.116 176.272 176.300 0.145 0.000 1.057 109 R CA -0.584 55.438 56.100 -0.131 0.000 0.981 109 R CB 0.496 30.543 30.300 -0.421 0.000 1.201 109 R HN 0.930 nan 8.270 nan 0.000 0.484 110 H N -0.929 118.253 119.070 0.187 0.000 2.535 110 H HA 0.073 4.629 4.556 0.001 0.000 0.273 110 H C 0.271 175.736 175.328 0.230 0.000 0.983 110 H CA 0.992 57.126 56.048 0.143 0.000 1.238 110 H CB 0.546 30.260 29.762 -0.081 0.000 1.412 110 H HN 0.558 nan 8.280 nan 0.000 0.562 111 T N -1.219 113.431 114.554 0.160 0.000 2.906 111 T HA 0.385 4.735 4.350 0.001 0.000 0.295 111 T C -0.471 173.926 174.700 -0.504 0.000 1.075 111 T CA -1.419 60.595 62.100 -0.143 0.000 1.005 111 T CB 2.277 71.098 68.868 -0.079 0.000 1.136 111 T HN 0.302 nan 8.240 nan 0.000 0.498 112 R N 2.087 122.022 120.500 -0.941 0.000 2.296 112 R HA 0.479 4.820 4.340 0.001 0.000 0.323 112 R C -0.199 175.950 176.300 -0.253 0.000 1.067 112 R CA -0.533 55.155 56.100 -0.687 0.000 0.946 112 R CB 0.076 29.943 30.300 -0.721 0.000 0.991 112 R HN 0.851 nan 8.270 nan 0.000 0.448 113 Q N 2.534 122.290 119.800 -0.074 0.000 2.377 113 Q HA 0.430 4.770 4.340 0.001 0.000 0.279 113 Q C 0.028 176.106 176.000 0.130 0.000 1.049 113 Q CA -0.736 55.079 55.803 0.020 0.000 0.825 113 Q CB 1.897 30.654 28.738 0.031 0.000 1.401 113 Q HN 0.649 nan 8.270 nan 0.000 0.404 114 G N 2.704 111.542 108.800 0.063 0.000 2.702 114 G HA2 -0.437 3.524 3.960 0.001 0.000 0.342 114 G HA3 -0.437 3.524 3.960 0.001 0.000 0.342 114 G C 0.552 175.430 174.900 -0.037 0.000 1.258 114 G CA 0.982 46.105 45.100 0.038 0.000 0.990 114 G HN 0.807 nan 8.290 nan 0.000 0.548 115 E N 0.301 120.420 120.200 -0.136 0.000 2.435 115 E HA 0.121 4.471 4.350 0.001 0.000 0.195 115 E C 0.315 176.697 176.600 -0.364 0.000 1.029 115 E CA 0.049 56.279 56.400 -0.283 0.000 0.865 115 E CB 0.046 29.515 29.700 -0.385 0.000 0.833 115 E HN 0.360 nan 8.360 nan 0.000 0.510 116 F N 1.620 121.542 119.950 -0.046 0.000 2.462 116 F HA 0.128 4.656 4.527 0.001 0.000 0.354 116 F C 1.186 176.898 175.800 -0.147 0.000 1.192 116 F CA -0.007 57.972 58.000 -0.034 0.000 1.173 116 F CB 0.563 39.577 39.000 0.023 0.000 1.402 116 F HN -0.173 nan 8.300 nan 0.000 0.595 117 Q N 2.222 121.854 119.800 -0.281 0.000 2.093 117 Q HA 0.137 4.478 4.340 0.001 0.000 0.217 117 Q C -1.029 174.677 176.000 -0.490 0.000 0.785 117 Q CA 0.015 55.563 55.803 -0.425 0.000 1.038 117 Q CB 0.724 29.095 28.738 -0.612 0.000 1.190 117 Q HN 0.653 nan 8.270 nan 0.000 0.468 118 Y N 1.511 121.935 120.300 0.207 0.000 2.575 118 Y HA 0.404 4.955 4.550 0.001 0.000 0.326 118 Y C -2.233 173.727 175.900 0.099 0.000 0.979 118 Y CA -2.642 55.541 58.100 0.138 0.000 1.286 118 Y CB 1.034 39.536 38.460 0.071 0.000 1.093 118 Y HN -0.059 nan 8.280 nan 0.000 0.501 119 P HA 0.121 nan 4.420 nan 0.000 0.268 119 P C -0.380 176.827 177.300 -0.156 0.000 1.205 119 P CA 0.217 63.154 63.100 -0.273 0.000 0.771 119 P CB 1.070 32.474 31.700 -0.493 0.000 0.858 120 I N 3.131 123.521 120.570 -0.302 0.000 2.406 120 I HA 0.331 4.501 4.170 0.001 0.000 0.290 120 I C -0.379 175.663 176.117 -0.124 0.000 0.999 120 I CA -0.765 60.484 61.300 -0.085 0.000 1.124 120 I CB 1.065 38.926 38.000 -0.231 0.000 1.289 120 I HN 0.291 nan 8.210 nan 0.000 0.441 121 Y N 4.812 125.320 120.300 0.346 0.000 2.457 121 Y HA 0.562 5.112 4.550 0.001 0.000 0.333 121 Y C 0.488 176.649 175.900 0.434 0.000 1.119 121 Y CA -0.800 57.542 58.100 0.402 0.000 1.143 121 Y CB 1.272 40.092 38.460 0.600 0.000 1.230 121 Y HN 0.506 nan 8.280 nan 0.000 0.469 122 R N 1.023 121.817 120.500 0.490 0.000 2.606 122 R HA 0.554 4.895 4.340 0.001 0.000 0.249 122 R C -0.578 175.813 176.300 0.152 0.000 1.127 122 R CA -0.951 55.348 56.100 0.332 0.000 1.133 122 R CB 0.556 31.017 30.300 0.267 0.000 1.243 122 R HN 0.450 nan 8.270 nan 0.000 0.558 123 M N 2.503 122.077 119.600 -0.042 0.000 2.307 123 M HA 0.155 4.636 4.480 0.001 0.000 0.346 123 M C -1.964 174.003 176.300 -0.556 0.000 1.552 123 M CA -1.464 53.593 55.300 -0.405 0.000 1.116 123 M CB 0.326 32.775 32.600 -0.251 0.000 1.889 123 M HN 0.588 nan 8.290 nan 0.000 0.460 124 P HA 0.517 nan 4.420 nan 0.000 0.284 124 P C -2.748 174.151 177.300 -0.669 0.000 1.287 124 P CA -1.433 60.960 63.100 -1.178 0.000 0.824 124 P CB -0.452 30.553 31.700 -1.158 0.000 1.180 125 P HA 0.042 nan 4.420 nan 0.000 0.272 125 P C 0.884 178.049 177.300 -0.225 0.000 1.230 125 P CA -0.162 62.790 63.100 -0.246 0.000 0.788 125 P CB 0.671 32.292 31.700 -0.131 0.000 0.949 126 K N 1.316 121.627 120.400 -0.148 0.000 2.144 126 K HA -0.275 4.046 4.320 0.001 0.000 0.209 126 K C 1.988 178.530 176.600 -0.097 0.000 1.047 126 K CA 1.520 57.739 56.287 -0.113 0.000 0.927 126 K CB -0.486 31.969 32.500 -0.075 0.000 0.716 126 K HN 0.098 nan 8.250 nan 0.000 0.454 127 R N 1.266 121.713 120.500 -0.088 0.000 2.073 127 R HA -0.056 4.285 4.340 0.001 0.000 0.234 127 R C 2.510 178.764 176.300 -0.077 0.000 1.134 127 R CA 2.121 58.182 56.100 -0.066 0.000 0.952 127 R CB -1.220 29.051 30.300 -0.048 0.000 0.850 127 R HN 0.432 nan 8.270 nan 0.000 0.433 128 G N -0.424 108.301 108.800 -0.125 0.000 2.448 128 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 128 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 128 G C 1.484 176.310 174.900 -0.124 0.000 1.127 128 G CA 0.577 45.589 45.100 -0.147 0.000 0.766 128 G HN 0.318 nan 8.290 nan 0.000 0.552 129 R N -0.813 119.607 120.500 -0.133 0.000 2.237 129 R HA 0.107 4.448 4.340 0.001 0.000 0.219 129 R C 1.988 178.335 176.300 0.078 0.000 1.080 129 R CA 0.161 56.256 56.100 -0.009 0.000 0.995 129 R CB -0.145 30.124 30.300 -0.052 0.000 0.875 129 R HN 0.214 nan 8.270 nan 0.000 0.462 130 L N 0.150 121.389 121.223 0.027 0.000 2.291 130 L HA 0.036 4.376 4.340 0.001 0.000 0.214 130 L C 0.376 177.338 176.870 0.153 0.000 1.120 130 L CA 1.185 56.055 54.840 0.050 0.000 0.799 130 L CB -0.561 41.501 42.059 0.005 0.000 0.925 130 L HN -0.060 nan 8.230 nan 0.000 0.446 131 S N -0.082 115.668 115.700 0.084 0.000 2.562 131 S HA 0.188 4.659 4.470 0.001 0.000 0.281 131 S C 0.795 175.369 174.600 -0.044 0.000 1.333 131 S CA -0.316 57.898 58.200 0.024 0.000 1.052 131 S CB 0.677 63.832 63.200 -0.076 0.000 0.884 131 S HN 0.455 nan 8.310 nan 0.000 0.506 132 S N 2.585 118.126 115.700 -0.266 0.000 2.634 132 S HA 0.265 4.735 4.470 0.001 0.000 0.261 132 S C 1.206 175.566 174.600 -0.401 0.000 1.271 132 S CA -0.738 57.106 58.200 -0.593 0.000 0.985 132 S CB 0.558 63.316 63.200 -0.737 0.000 0.968 132 S HN 0.790 nan 8.310 nan 0.000 0.568 133 R N 0.370 120.645 120.500 -0.375 0.000 2.091 133 R HA -0.119 4.221 4.340 0.001 0.000 0.238 133 R C 2.308 178.241 176.300 -0.612 0.000 1.136 133 R CA 1.582 57.408 56.100 -0.457 0.000 0.959 133 R CB -1.171 28.942 30.300 -0.311 0.000 0.856 133 R HN 0.820 nan 8.270 nan 0.000 0.437 134 A N 0.908 123.499 122.820 -0.381 0.000 1.902 134 A HA -0.201 4.120 4.320 0.001 0.000 0.217 134 A C 1.953 179.469 177.584 -0.114 0.000 1.181 134 A CA 1.780 53.701 52.037 -0.192 0.000 0.623 134 A CB -0.489 18.447 19.000 -0.106 0.000 0.818 134 A HN 0.548 nan 8.150 nan 0.000 0.443 135 E N -0.467 119.636 120.200 -0.162 0.000 2.077 135 E HA -0.130 4.221 4.350 0.001 0.000 0.193 135 E C 1.844 178.374 176.600 -0.117 0.000 0.989 135 E CA 1.206 57.541 56.400 -0.108 0.000 0.800 135 E CB -0.253 29.380 29.700 -0.112 0.000 0.746 135 E HN 0.702 nan 8.360 nan 0.000 0.452 136 I N 0.141 120.557 120.570 -0.256 0.000 2.226 136 I HA -0.271 3.900 4.170 0.001 0.000 0.245 136 I C 1.924 178.027 176.117 -0.024 0.000 1.100 136 I CA 0.846 61.953 61.300 -0.322 0.000 1.374 136 I CB -0.179 37.318 38.000 -0.837 0.000 1.057 136 I HN 0.160 nan 8.210 nan 0.000 0.413 137 Y N 0.766 121.015 120.300 -0.085 0.000 2.256 137 Y HA -0.166 4.384 4.550 0.001 0.000 0.288 137 Y C 2.528 178.468 175.900 0.067 0.000 1.155 137 Y CA 0.736 58.871 58.100 0.058 0.000 1.203 137 Y CB -1.046 37.456 38.460 0.070 0.000 0.980 137 Y HN 0.158 nan 8.280 nan 0.000 0.530 138 A N -0.900 122.032 122.820 0.186 0.000 2.238 138 A HA 0.383 4.704 4.320 0.001 0.000 0.208 138 A C 1.801 179.444 177.584 0.098 0.000 1.177 138 A CA 0.856 52.964 52.037 0.119 0.000 0.804 138 A CB -0.899 18.145 19.000 0.073 0.000 0.823 138 A HN 0.566 nan 8.150 nan 0.000 0.482 139 G N -1.981 106.885 108.800 0.110 0.000 2.207 139 G HA2 0.056 4.016 3.960 0.001 0.000 0.216 139 G HA3 0.056 4.016 3.960 0.001 0.000 0.216 139 G C 0.831 175.769 174.900 0.063 0.000 1.053 139 G CA 0.479 45.646 45.100 0.112 0.000 0.764 139 G HN 1.285 nan 8.290 nan 0.000 0.495 140 A N -0.950 121.873 122.820 0.004 0.000 2.066 140 A HA 0.553 4.874 4.320 0.001 0.000 0.218 140 A C 1.328 178.901 177.584 -0.018 0.000 1.157 140 A CA 0.998 53.022 52.037 -0.022 0.000 0.670 140 A CB 0.064 19.024 19.000 -0.067 0.000 0.804 140 A HN 0.748 nan 8.150 nan 0.000 0.453 141 L N -0.381 120.826 121.223 -0.027 0.000 2.344 141 L HA 0.365 4.706 4.340 0.001 0.000 0.272 141 L C 0.704 177.693 176.870 0.197 0.000 1.035 141 L CA -0.617 54.238 54.840 0.026 0.000 0.807 141 L CB 1.657 43.614 42.059 -0.170 0.000 1.237 141 L HN 0.157 nan 8.230 nan 0.000 0.442 142 S N 0.113 115.984 115.700 0.284 0.000 2.572 142 S HA -0.008 4.463 4.470 0.001 0.000 0.279 142 S C 0.682 175.441 174.600 0.265 0.000 1.341 142 S CA -0.463 57.879 58.200 0.235 0.000 1.043 142 S CB 0.615 63.914 63.200 0.165 0.000 0.887 142 S HN 0.622 nan 8.310 nan 0.000 0.516 143 D N 2.115 122.612 120.400 0.163 0.000 2.310 143 D HA -0.079 4.561 4.640 0.001 0.000 0.212 143 D C 1.809 178.142 176.300 0.054 0.000 0.965 143 D CA 0.889 54.980 54.000 0.152 0.000 0.879 143 D CB -0.021 40.863 40.800 0.140 0.000 0.921 143 D HN 0.782 nan 8.370 nan 0.000 0.510 144 K N -0.101 120.245 120.400 -0.090 0.000 2.442 144 K HA -0.149 4.172 4.320 0.001 0.000 0.198 144 K C 0.907 177.336 176.600 -0.284 0.000 1.042 144 K CA 0.908 57.048 56.287 -0.246 0.000 0.958 144 K CB -0.361 31.896 32.500 -0.405 0.000 0.766 144 K HN 0.267 nan 8.250 nan 0.000 0.474 145 Y N 1.282 121.664 120.300 0.137 0.000 2.457 145 Y HA 0.304 4.854 4.550 0.001 0.000 0.263 145 Y C 0.621 176.627 175.900 0.177 0.000 1.164 145 Y CA -0.804 57.405 58.100 0.182 0.000 1.274 145 Y CB 0.314 38.909 38.460 0.224 0.000 1.097 145 Y HN -0.109 nan 8.280 nan 0.000 0.523 146 I N 1.344 121.972 120.570 0.097 0.000 2.452 146 I HA -0.046 4.125 4.170 0.001 0.000 0.287 146 I C 0.712 176.748 176.117 -0.136 0.000 1.079 146 I CA 0.268 61.426 61.300 -0.236 0.000 1.387 146 I CB 1.226 38.951 38.000 -0.458 0.000 1.404 146 I HN 0.283 nan 8.210 nan 0.000 0.522 147 L N 6.419 127.553 121.223 -0.149 0.000 2.249 147 L HA 0.316 4.657 4.340 0.001 0.000 0.207 147 L C 0.806 177.653 176.870 -0.038 0.000 1.090 147 L CA 0.344 55.148 54.840 -0.060 0.000 0.802 147 L CB -0.047 41.907 42.059 -0.175 0.000 0.947 147 L HN 0.784 nan 8.230 nan 0.000 0.453 148 A N -1.932 120.762 122.820 -0.211 0.000 2.586 148 A HA 0.581 4.902 4.320 0.001 0.000 0.291 148 A C -2.111 175.302 177.584 -0.286 0.000 1.062 148 A CA -0.473 51.516 52.037 -0.081 0.000 0.666 148 A CB 0.538 19.516 19.000 -0.037 0.000 1.281 148 A HN -0.005 nan 8.150 nan 0.000 0.421 149 Y N 1.532 121.855 120.300 0.040 0.000 2.388 149 Y HA 0.514 5.065 4.550 0.001 0.000 0.328 149 Y C 1.080 177.079 175.900 0.166 0.000 0.963 149 Y CA 0.136 58.277 58.100 0.069 0.000 1.240 149 Y CB 1.850 40.353 38.460 0.072 0.000 1.118 149 Y HN 0.837 nan 8.280 nan 0.000 0.484 150 S N 1.069 116.939 115.700 0.283 0.000 2.655 150 S HA 0.146 4.616 4.470 0.001 0.000 0.265 150 S C 0.708 175.560 174.600 0.420 0.000 1.240 150 S CA -0.559 57.837 58.200 0.327 0.000 0.986 150 S CB 0.779 64.086 63.200 0.179 0.000 0.985 150 S HN 0.744 nan 8.310 nan 0.000 0.562 151 N N -0.080 118.783 118.700 0.271 0.000 2.251 151 N HA 0.168 4.908 4.740 0.001 0.000 0.217 151 N C -0.526 175.089 175.510 0.174 0.000 1.124 151 N CA -0.287 52.788 53.050 0.041 0.000 0.843 151 N CB 0.260 38.429 38.487 -0.529 0.000 1.024 151 N HN 0.449 nan 8.380 nan 0.000 0.501 152 S N 0.102 115.907 115.700 0.174 0.000 2.689 152 S HA 0.292 4.762 4.470 0.001 0.000 0.274 152 S C 0.120 174.571 174.600 -0.248 0.000 1.176 152 S CA -0.720 57.425 58.200 -0.092 0.000 1.014 152 S CB 0.487 63.671 63.200 -0.025 0.000 1.071 152 S HN 0.057 nan 8.310 nan 0.000 0.478 153 L N 5.224 126.047 121.223 -0.667 0.000 2.093 153 L HA 0.174 4.515 4.340 0.001 0.000 0.208 153 L C 2.155 178.964 176.870 -0.102 0.000 1.085 153 L CA 2.045 56.595 54.840 -0.483 0.000 0.755 153 L CB -0.566 41.080 42.059 -0.689 0.000 0.904 153 L HN 0.881 nan 8.230 nan 0.000 0.435 154 M N -0.663 118.899 119.600 -0.063 0.000 2.175 154 M HA -0.152 4.329 4.480 0.001 0.000 0.264 154 M C 1.657 178.036 176.300 0.132 0.000 1.063 154 M CA 1.605 56.962 55.300 0.096 0.000 1.119 154 M CB -0.576 32.083 32.600 0.099 0.000 1.377 154 M HN 0.206 nan 8.290 nan 0.000 0.415 155 D N -0.017 120.418 120.400 0.059 0.000 2.144 155 D HA -0.143 4.498 4.640 0.001 0.000 0.199 155 D C 1.645 177.966 176.300 0.036 0.000 0.984 155 D CA 1.163 55.192 54.000 0.049 0.000 0.834 155 D CB -0.524 40.297 40.800 0.036 0.000 0.955 155 D HN 0.391 nan 8.370 nan 0.000 0.465 156 N N -0.011 118.721 118.700 0.053 0.000 2.120 156 N HA -0.142 4.598 4.740 0.001 0.000 0.188 156 N C 1.525 177.095 175.510 0.100 0.000 1.024 156 N CA 0.429 53.514 53.050 0.059 0.000 0.852 156 N CB -0.507 38.055 38.487 0.125 0.000 1.003 156 N HN 0.186 nan 8.380 nan 0.000 0.424 157 F N 1.295 121.258 119.950 0.021 0.000 2.146 157 F HA 0.037 4.565 4.527 0.001 0.000 0.298 157 F C 1.925 177.727 175.800 0.002 0.000 1.096 157 F CA 0.906 58.916 58.000 0.015 0.000 1.275 157 F CB -0.406 38.616 39.000 0.036 0.000 1.008 157 F HN -0.066 nan 8.300 nan 0.000 0.480 158 I N 0.064 120.524 120.570 -0.183 0.000 2.286 158 I HA -0.338 3.832 4.170 0.001 0.000 0.248 158 I C 2.680 178.664 176.117 -0.222 0.000 1.115 158 I CA 1.683 62.818 61.300 -0.275 0.000 1.392 158 I CB -0.463 37.497 38.000 -0.066 0.000 1.065 158 I HN 0.298 nan 8.210 nan 0.000 0.418 159 M N 0.465 119.989 119.600 -0.127 0.000 2.175 159 M HA -0.220 4.261 4.480 0.001 0.000 0.264 159 M C 1.611 177.934 176.300 0.038 0.000 1.063 159 M CA 1.835 57.083 55.300 -0.087 0.000 1.119 159 M CB -0.172 32.317 32.600 -0.185 0.000 1.377 159 M HN 0.146 nan 8.290 nan 0.000 0.415 160 D N -0.040 120.358 120.400 -0.004 0.000 2.097 160 D HA -0.152 4.488 4.640 0.001 0.000 0.195 160 D C 2.044 178.254 176.300 -0.149 0.000 0.989 160 D CA 1.488 55.485 54.000 -0.004 0.000 0.827 160 D CB -0.462 40.251 40.800 -0.145 0.000 0.966 160 D HN 0.270 nan 8.370 nan 0.000 0.456 161 V N 0.621 120.320 119.914 -0.359 0.000 2.358 161 V HA -0.245 3.876 4.120 0.001 0.000 0.246 161 V C 2.522 178.499 176.094 -0.195 0.000 1.047 161 V CA 1.647 63.735 62.300 -0.354 0.000 1.035 161 V CB -0.526 30.995 31.823 -0.503 0.000 0.658 161 V HN 0.126 nan 8.190 nan 0.000 0.452 162 Q N 0.367 120.090 119.800 -0.129 0.000 2.119 162 Q HA -0.009 4.332 4.340 0.001 0.000 0.201 162 Q C 1.730 177.735 176.000 0.009 0.000 0.972 162 Q CA 1.988 57.763 55.803 -0.046 0.000 0.847 162 Q CB -0.151 28.581 28.738 -0.009 0.000 0.903 162 Q HN 0.664 nan 8.270 nan 0.000 0.433 163 G N -1.133 107.718 108.800 0.085 0.000 2.195 163 G HA2 -0.259 3.701 3.960 0.001 0.000 0.246 163 G HA3 -0.259 3.701 3.960 0.001 0.000 0.246 163 G C 0.109 175.216 174.900 0.346 0.000 0.984 163 G CA 0.495 45.704 45.100 0.182 0.000 0.633 163 G HN 0.950 nan 8.290 nan 0.000 0.525 164 S N -1.637 114.193 115.700 0.217 0.000 2.615 164 S HA 0.941 5.412 4.470 0.001 0.000 0.269 164 S C -0.345 174.230 174.600 -0.043 0.000 1.161 164 S CA 0.237 58.461 58.200 0.041 0.000 0.817 164 S CB 2.047 65.231 63.200 -0.028 0.000 1.131 164 S HN 2.102 nan 8.310 nan 0.000 0.467 165 G N -0.226 108.474 108.800 -0.167 0.000 2.579 165 G HA2 0.544 4.505 3.960 0.001 0.000 0.292 165 G HA3 0.544 4.505 3.960 0.001 0.000 0.292 165 G C -2.393 172.520 174.900 0.020 0.000 1.484 165 G CA -0.715 44.366 45.100 -0.031 0.000 0.813 165 G HN 0.561 nan 8.290 nan 0.000 0.515 166 Y N 0.072 120.530 120.300 0.262 0.000 2.320 166 Y HA 0.685 5.236 4.550 0.001 0.000 0.334 166 Y C 0.766 176.751 175.900 0.142 0.000 1.055 166 Y CA -0.559 57.714 58.100 0.288 0.000 1.143 166 Y CB 1.756 40.359 38.460 0.238 0.000 1.193 166 Y HN 0.294 nan 8.280 nan 0.000 0.477 167 I N 2.999 123.727 120.570 0.262 0.000 2.465 167 I HA 0.213 4.384 4.170 0.001 0.000 0.291 167 I C -1.073 175.004 176.117 -0.067 0.000 1.014 167 I CA -0.830 60.477 61.300 0.012 0.000 1.093 167 I CB 1.916 39.841 38.000 -0.126 0.000 1.267 167 I HN 0.540 nan 8.210 nan 0.000 0.431 168 D N 5.211 125.530 120.400 -0.136 0.000 2.414 168 D HA 0.276 4.917 4.640 0.001 0.000 0.232 168 D C 0.037 176.224 176.300 -0.188 0.000 1.070 168 D CA -0.299 53.657 54.000 -0.074 0.000 0.839 168 D CB 0.871 41.676 40.800 0.009 0.000 1.079 168 D HN 0.238 nan 8.370 nan 0.000 0.521 169 F N 2.012 121.963 119.950 0.001 0.000 2.811 169 F HA 0.225 4.753 4.527 0.001 0.000 0.301 169 F C 2.195 177.946 175.800 -0.082 0.000 1.151 169 F CA 0.490 58.430 58.000 -0.101 0.000 1.412 169 F CB 0.021 38.942 39.000 -0.131 0.000 1.113 169 F HN 0.676 nan 8.300 nan 0.000 0.579 170 G N 1.081 109.942 108.800 0.101 0.000 2.203 170 G HA2 -0.345 3.615 3.960 0.001 0.000 0.263 170 G HA3 -0.345 3.615 3.960 0.001 0.000 0.263 170 G C 0.449 175.394 174.900 0.075 0.000 1.012 170 G CA 0.742 45.883 45.100 0.068 0.000 0.749 170 G HN 0.492 nan 8.290 nan 0.000 0.512 171 D N -1.459 119.005 120.400 0.106 0.000 2.440 171 D HA 0.400 5.041 4.640 0.001 0.000 0.216 171 D C 1.672 178.011 176.300 0.065 0.000 1.150 171 D CA 0.280 54.330 54.000 0.083 0.000 0.832 171 D CB -0.384 40.477 40.800 0.102 0.000 0.992 171 D HN 1.415 nan 8.370 nan 0.000 0.502 172 G N 0.579 109.417 108.800 0.062 0.000 2.179 172 G HA2 -0.306 3.655 3.960 0.001 0.000 0.260 172 G HA3 -0.306 3.655 3.960 0.001 0.000 0.260 172 G C 0.510 175.434 174.900 0.040 0.000 0.977 172 G CA 0.531 45.656 45.100 0.041 0.000 0.641 172 G HN 0.830 nan 8.290 nan 0.000 0.533 173 S N 0.334 116.074 115.700 0.067 0.000 2.624 173 S HA 0.674 5.144 4.470 0.001 0.000 0.263 173 S C -1.607 173.024 174.600 0.052 0.000 1.287 173 S CA -0.746 57.492 58.200 0.064 0.000 0.990 173 S CB 1.038 64.296 63.200 0.098 0.000 0.950 173 S HN 0.203 nan 8.310 nan 0.000 0.561 174 P HA 0.146 nan 4.420 nan 0.000 0.269 174 P C -0.293 177.022 177.300 0.024 0.000 1.215 174 P CA -0.470 62.616 63.100 -0.023 0.000 0.780 174 P CB 0.235 31.912 31.700 -0.039 0.000 0.898 175 L N 2.986 124.186 121.223 -0.038 0.000 2.525 175 L HA 0.019 4.360 4.340 0.001 0.000 0.278 175 L C 0.665 177.647 176.870 0.186 0.000 1.218 175 L CA 0.547 55.431 54.840 0.073 0.000 0.878 175 L CB 0.007 42.088 42.059 0.037 0.000 1.127 175 L HN 0.448 nan 8.230 nan 0.000 0.492 176 N N 4.621 123.468 118.700 0.245 0.000 2.498 176 N HA 0.303 5.044 4.740 0.001 0.000 0.287 176 N C -1.150 174.497 175.510 0.229 0.000 1.097 176 N CA -0.245 52.923 53.050 0.196 0.000 0.973 176 N CB 1.846 40.493 38.487 0.267 0.000 1.153 176 N HN 0.380 nan 8.380 nan 0.000 0.472 177 F N 2.275 122.104 119.950 -0.202 0.000 2.520 177 F HA 0.517 5.045 4.527 0.001 0.000 0.322 177 F C -1.351 174.132 175.800 -0.529 0.000 1.103 177 F CA -0.886 56.929 58.000 -0.309 0.000 0.926 177 F CB 0.972 39.828 39.000 -0.240 0.000 1.154 177 F HN 0.315 nan 8.300 nan 0.000 0.453 178 F N 3.360 122.880 119.950 -0.716 0.000 2.540 178 F HA 0.515 5.043 4.527 0.001 0.000 0.317 178 F C -0.088 175.271 175.800 -0.735 0.000 1.104 178 F CA -0.606 57.074 58.000 -0.534 0.000 0.913 178 F CB 2.278 41.090 39.000 -0.314 0.000 1.170 178 F HN 0.462 nan 8.300 nan 0.000 0.450 179 S N 1.514 117.074 115.700 -0.233 0.000 2.715 179 S HA 0.522 4.992 4.470 0.001 0.000 0.307 179 S C -1.124 173.598 174.600 0.203 0.000 1.119 179 S CA -0.776 57.358 58.200 -0.110 0.000 0.937 179 S CB 1.198 64.293 63.200 -0.175 0.000 1.150 179 S HN 0.549 nan 8.310 nan 0.000 0.521 180 Y N 1.137 121.470 120.300 0.055 0.000 2.729 180 Y HA 0.383 4.934 4.550 0.001 0.000 0.331 180 Y C 0.887 176.774 175.900 -0.021 0.000 1.208 180 Y CA 0.479 58.560 58.100 -0.032 0.000 1.521 180 Y CB 0.280 38.711 38.460 -0.048 0.000 1.233 180 Y HN 0.871 nan 8.280 nan 0.000 0.539 181 A N 3.911 126.336 122.820 -0.659 0.000 2.026 181 A HA 0.648 4.969 4.320 0.001 0.000 0.201 181 A C 0.843 178.003 177.584 -0.705 0.000 1.318 181 A CA 0.733 52.487 52.037 -0.472 0.000 0.857 181 A CB -0.214 18.682 19.000 -0.173 0.000 0.939 181 A HN 1.118 nan 8.150 nan 0.000 0.476 182 G N -1.110 107.071 108.800 -1.031 0.000 2.342 182 G HA2 0.466 4.426 3.960 0.001 0.000 0.297 182 G HA3 0.466 4.426 3.960 0.001 0.000 0.297 182 G C -1.623 173.171 174.900 -0.177 0.000 1.313 182 G CA -0.348 44.412 45.100 -0.565 0.000 0.830 182 G HN 0.291 nan 8.290 nan 0.000 0.506 183 K N -0.370 120.114 120.400 0.140 0.000 2.443 183 K HA 0.474 4.795 4.320 0.001 0.000 0.251 183 K C -0.138 176.622 176.600 0.266 0.000 0.972 183 K CA -0.878 55.512 56.287 0.171 0.000 0.833 183 K CB 1.782 34.401 32.500 0.199 0.000 1.317 183 K HN 0.785 nan 8.250 nan 0.000 0.441 184 N N -0.118 118.714 118.700 0.220 0.000 2.327 184 N HA 0.060 4.800 4.740 0.001 0.000 0.257 184 N C 0.640 176.251 175.510 0.169 0.000 1.281 184 N CA -0.016 53.210 53.050 0.292 0.000 0.942 184 N CB 0.313 38.962 38.487 0.271 0.000 1.199 184 N HN 0.636 nan 8.380 nan 0.000 0.532 185 G N -1.804 107.075 108.800 0.131 0.000 3.124 185 G HA2 -0.019 3.941 3.960 0.001 0.000 0.212 185 G HA3 -0.019 3.941 3.960 0.001 0.000 0.212 185 G C 0.018 174.828 174.900 -0.150 0.000 1.181 185 G CA -0.039 45.049 45.100 -0.020 0.000 0.803 185 G HN 0.616 nan 8.290 nan 0.000 0.529 186 H N 0.172 119.244 119.070 0.003 0.000 2.466 186 H HA 0.496 5.052 4.556 0.001 0.000 0.338 186 H C 0.032 175.340 175.328 -0.033 0.000 1.091 186 H CA -0.701 55.339 56.048 -0.014 0.000 1.207 186 H CB 1.971 31.730 29.762 -0.004 0.000 1.466 186 H HN 0.159 nan 8.280 nan 0.000 0.493 187 A N 3.794 126.625 122.820 0.019 0.000 2.462 187 A HA 0.180 4.501 4.320 0.001 0.000 0.243 187 A C -0.193 177.385 177.584 -0.009 0.000 1.076 187 A CA -0.365 51.614 52.037 -0.097 0.000 0.773 187 A CB -0.434 18.494 19.000 -0.119 0.000 1.010 187 A HN 0.705 nan 8.150 nan 0.000 0.493 188 Y N 0.531 120.857 120.300 0.042 0.000 2.314 188 Y HA 0.665 5.216 4.550 0.001 0.000 0.334 188 Y C 0.439 176.357 175.900 0.030 0.000 1.266 188 Y CA -0.990 57.135 58.100 0.041 0.000 1.391 188 Y CB 0.684 39.170 38.460 0.043 0.000 1.306 188 Y HN 0.593 nan 8.280 nan 0.000 0.558 189 R N 0.980 121.652 120.500 0.286 0.000 2.750 189 R HA 0.346 4.687 4.340 0.001 0.000 0.281 189 R C -1.040 175.329 176.300 0.114 0.000 0.972 189 R CA -1.160 55.038 56.100 0.164 0.000 0.912 189 R CB 2.150 32.493 30.300 0.073 0.000 1.187 189 R HN 0.801 nan 8.270 nan 0.000 0.464 190 S N 2.425 118.168 115.700 0.072 0.000 2.481 190 S HA 0.099 4.570 4.470 0.001 0.000 0.276 190 S C 1.491 176.087 174.600 -0.007 0.000 1.247 190 S CA -0.606 57.612 58.200 0.030 0.000 1.053 190 S CB 0.288 63.499 63.200 0.018 0.000 0.925 190 S HN 0.465 nan 8.310 nan 0.000 0.491 191 I N 5.579 126.148 120.570 -0.002 0.000 2.500 191 I HA 0.018 4.188 4.170 0.001 0.000 0.252 191 I C 2.469 178.522 176.117 -0.106 0.000 1.142 191 I CA 1.242 62.477 61.300 -0.108 0.000 1.451 191 I CB -1.771 36.111 38.000 -0.197 0.000 1.093 191 I HN 0.829 nan 8.210 nan 0.000 0.430 192 G N 0.706 109.489 108.800 -0.028 0.000 2.418 192 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 192 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 192 G C 1.812 176.683 174.900 -0.047 0.000 1.158 192 G CA 0.709 45.791 45.100 -0.030 0.000 0.771 192 G HN 0.330 nan 8.290 nan 0.000 0.545 193 K N 0.049 120.428 120.400 -0.036 0.000 2.097 193 K HA -0.018 4.302 4.320 0.001 0.000 0.206 193 K C 2.557 179.123 176.600 -0.057 0.000 1.049 193 K CA 1.060 57.328 56.287 -0.032 0.000 0.933 193 K CB -0.174 32.318 32.500 -0.014 0.000 0.717 193 K HN 0.206 nan 8.250 nan 0.000 0.442 194 V N 1.738 121.598 119.914 -0.089 0.000 2.343 194 V HA -0.249 3.871 4.120 0.001 0.000 0.247 194 V C 2.289 178.290 176.094 -0.155 0.000 1.051 194 V CA 1.534 63.762 62.300 -0.119 0.000 1.036 194 V CB -0.324 31.405 31.823 -0.156 0.000 0.654 194 V HN 0.326 nan 8.190 nan 0.000 0.451 195 L N -0.874 120.221 121.223 -0.213 0.000 2.083 195 L HA -0.160 4.180 4.340 0.001 0.000 0.209 195 L C 2.311 179.116 176.870 -0.108 0.000 1.083 195 L CA 1.529 56.216 54.840 -0.254 0.000 0.752 195 L CB -0.403 41.450 42.059 -0.345 0.000 0.899 195 L HN 0.279 nan 8.230 nan 0.000 0.433 196 I N -0.316 120.216 120.570 -0.064 0.000 2.252 196 I HA -0.261 3.910 4.170 0.001 0.000 0.245 196 I C 1.936 178.045 176.117 -0.013 0.000 1.102 196 I CA 1.113 62.402 61.300 -0.018 0.000 1.385 196 I CB -0.241 37.755 38.000 -0.007 0.000 1.064 196 I HN 0.218 nan 8.210 nan 0.000 0.414 197 D N 0.609 120.993 120.400 -0.027 0.000 2.219 197 D HA -0.115 4.526 4.640 0.001 0.000 0.205 197 D C 2.145 178.438 176.300 -0.012 0.000 0.970 197 D CA 0.981 54.971 54.000 -0.017 0.000 0.851 197 D CB -0.155 40.631 40.800 -0.023 0.000 0.943 197 D HN 0.247 nan 8.370 nan 0.000 0.488 198 R N -0.533 119.953 120.500 -0.023 0.000 2.299 198 R HA 0.156 4.497 4.340 0.001 0.000 0.197 198 R C 1.213 177.531 176.300 0.030 0.000 0.971 198 R CA 0.564 56.663 56.100 -0.002 0.000 1.030 198 R CB 0.306 30.593 30.300 -0.023 0.000 0.932 198 R HN 0.142 nan 8.270 nan 0.000 0.477 199 G N 1.038 109.856 108.800 0.030 0.000 2.143 199 G HA2 -0.284 3.677 3.960 0.001 0.000 0.248 199 G HA3 -0.284 3.677 3.960 0.001 0.000 0.248 199 G C 0.643 175.598 174.900 0.091 0.000 0.991 199 G CA 0.490 45.622 45.100 0.053 0.000 0.689 199 G HN 0.365 nan 8.290 nan 0.000 0.522 200 E N -0.991 119.270 120.200 0.102 0.000 2.076 200 E HA 0.130 4.481 4.350 0.001 0.000 0.190 200 E C 0.976 177.708 176.600 0.220 0.000 0.979 200 E CA 1.304 57.825 56.400 0.202 0.000 0.807 200 E CB 0.317 30.163 29.700 0.243 0.000 0.761 200 E HN 0.465 nan 8.360 nan 0.000 0.454 201 V N 1.718 121.715 119.914 0.139 0.000 2.735 201 V HA 0.223 4.343 4.120 0.001 0.000 0.310 201 V C 0.022 176.179 176.094 0.105 0.000 1.061 201 V CA -1.018 61.380 62.300 0.164 0.000 0.913 201 V CB 2.524 34.447 31.823 0.167 0.000 1.005 201 V HN -0.067 nan 8.190 nan 0.000 0.428 202 K N 1.902 122.365 120.400 0.105 0.000 2.326 202 K HA 0.235 4.556 4.320 0.001 0.000 0.275 202 K C 0.759 177.394 176.600 0.058 0.000 1.018 202 K CA -0.301 56.024 56.287 0.063 0.000 0.962 202 K CB 1.378 33.902 32.500 0.040 0.000 0.953 202 K HN 0.568 nan 8.250 nan 0.000 0.475 203 K N 2.101 122.524 120.400 0.038 0.000 2.044 203 K HA -0.218 4.103 4.320 0.001 0.000 0.210 203 K C 1.583 178.204 176.600 0.035 0.000 1.049 203 K CA 1.842 58.148 56.287 0.033 0.000 0.927 203 K CB -0.026 32.486 32.500 0.021 0.000 0.713 203 K HN 0.487 nan 8.250 nan 0.000 0.443 204 E N 0.701 120.917 120.200 0.026 0.000 2.265 204 E HA -0.131 4.220 4.350 0.001 0.000 0.196 204 E C 0.936 177.550 176.600 0.024 0.000 0.996 204 E CA 1.089 57.499 56.400 0.016 0.000 0.832 204 E CB 0.014 29.716 29.700 0.004 0.000 0.756 204 E HN 0.272 nan 8.360 nan 0.000 0.491 205 D N -0.432 119.998 120.400 0.050 0.000 2.360 205 D HA 0.029 4.670 4.640 0.001 0.000 0.210 205 D C 0.225 176.610 176.300 0.141 0.000 1.047 205 D CA -0.065 53.988 54.000 0.089 0.000 0.854 205 D CB 0.107 40.964 40.800 0.096 0.000 0.936 205 D HN 0.152 nan 8.370 nan 0.000 0.514 206 M N 1.749 121.417 119.600 0.113 0.000 2.252 206 M HA 0.118 4.599 4.480 0.001 0.000 0.348 206 M C -0.020 176.354 176.300 0.123 0.000 1.334 206 M CA -0.154 55.217 55.300 0.119 0.000 1.071 206 M CB -0.012 32.633 32.600 0.076 0.000 1.763 206 M HN -0.005 nan 8.290 nan 0.000 0.452 207 S N 4.407 120.195 115.700 0.145 0.000 2.643 207 S HA 0.397 4.868 4.470 0.001 0.000 0.266 207 S C 0.251 174.942 174.600 0.152 0.000 1.130 207 S CA -0.947 57.335 58.200 0.137 0.000 0.817 207 S CB 0.423 63.724 63.200 0.168 0.000 1.107 207 S HN 0.608 nan 8.310 nan 0.000 0.471 208 M N 0.816 120.493 119.600 0.128 0.000 2.229 208 M HA 0.007 4.488 4.480 0.001 0.000 0.264 208 M C 2.038 178.458 176.300 0.200 0.000 1.063 208 M CA 1.574 56.951 55.300 0.128 0.000 1.114 208 M CB -1.602 31.037 32.600 0.066 0.000 1.387 208 M HN 0.699 nan 8.290 nan 0.000 0.420 209 Q N -0.321 119.627 119.800 0.246 0.000 2.119 209 Q HA 0.005 4.345 4.340 0.001 0.000 0.201 209 Q C 2.181 178.413 176.000 0.387 0.000 0.972 209 Q CA 1.733 57.732 55.803 0.327 0.000 0.847 209 Q CB -0.480 28.470 28.738 0.354 0.000 0.903 209 Q HN 0.556 nan 8.270 nan 0.000 0.433 210 A N 0.375 123.423 122.820 0.379 0.000 1.969 210 A HA -0.094 4.226 4.320 0.001 0.000 0.218 210 A C 2.114 179.915 177.584 0.363 0.000 1.169 210 A CA 0.792 53.098 52.037 0.449 0.000 0.635 210 A CB -0.478 18.758 19.000 0.393 0.000 0.810 210 A HN 0.306 nan 8.150 nan 0.000 0.445 211 I N -1.039 119.696 120.570 0.275 0.000 2.353 211 I HA -0.200 3.971 4.170 0.001 0.000 0.248 211 I C 2.672 178.959 176.117 0.283 0.000 1.119 211 I CA 1.355 62.796 61.300 0.235 0.000 1.417 211 I CB -0.260 37.862 38.000 0.203 0.000 1.078 211 I HN 0.389 nan 8.210 nan 0.000 0.421 212 R N 0.371 121.031 120.500 0.267 0.000 2.073 212 R HA -0.266 4.074 4.340 0.001 0.000 0.234 212 R C 2.464 178.877 176.300 0.188 0.000 1.134 212 R CA 2.006 58.245 56.100 0.231 0.000 0.952 212 R CB -0.409 30.035 30.300 0.240 0.000 0.850 212 R HN 0.364 nan 8.270 nan 0.000 0.433 213 H N -1.027 118.088 119.070 0.075 0.000 2.387 213 H HA -0.177 4.380 4.556 0.001 0.000 0.299 213 H C 1.683 176.953 175.328 -0.096 0.000 1.090 213 H CA 2.239 58.184 56.048 -0.171 0.000 1.332 213 H CB -0.399 28.985 29.762 -0.631 0.000 1.386 213 H HN 0.425 nan 8.280 nan 0.000 0.516 214 W N 0.988 122.248 121.300 -0.067 0.000 2.358 214 W HA -0.085 4.575 4.660 0.001 0.000 0.303 214 W C 2.561 179.082 176.519 0.002 0.000 1.208 214 W CA 2.064 59.391 57.345 -0.030 0.000 1.274 214 W CB -0.625 28.820 29.460 -0.025 0.000 1.138 214 W HN 0.251 nan 8.180 nan 0.000 0.515 215 G N -0.143 108.832 108.800 0.292 0.000 2.422 215 G HA2 -0.277 3.683 3.960 0.001 0.000 0.218 215 G HA3 -0.277 3.683 3.960 0.001 0.000 0.218 215 G C 1.265 176.124 174.900 -0.067 0.000 1.146 215 G CA 1.110 46.305 45.100 0.158 0.000 0.769 215 G HN 0.392 nan 8.290 nan 0.000 0.547 216 E N -0.034 120.085 120.200 -0.135 0.000 2.150 216 E HA -0.075 4.275 4.350 0.001 0.000 0.193 216 E C 2.388 178.800 176.600 -0.313 0.000 0.985 216 E CA 1.338 57.615 56.400 -0.204 0.000 0.814 216 E CB -0.004 29.570 29.700 -0.210 0.000 0.752 216 E HN 0.562 nan 8.360 nan 0.000 0.466 217 T N -1.834 112.450 114.554 -0.449 0.000 3.188 217 T HA 0.115 4.466 4.350 0.001 0.000 0.250 217 T C -0.047 174.219 174.700 -0.723 0.000 1.077 217 T CA -0.120 61.654 62.100 -0.543 0.000 0.967 217 T CB -0.065 68.421 68.868 -0.636 0.000 1.006 217 T HN 0.006 nan 8.240 nan 0.000 0.552 218 H N 0.825 119.575 119.070 -0.533 0.000 2.894 218 H HA 0.621 5.178 4.556 0.001 0.000 0.368 218 H C 0.065 175.209 175.328 -0.307 0.000 1.181 218 H CA -0.630 55.097 56.048 -0.536 0.000 1.146 218 H CB 1.683 30.838 29.762 -1.012 0.000 1.839 218 H HN 0.212 nan 8.280 nan 0.000 0.557 219 S N 0.155 115.795 115.700 -0.101 0.000 2.608 219 S HA -0.021 4.450 4.470 0.001 0.000 0.261 219 S C 1.371 175.956 174.600 -0.024 0.000 1.314 219 S CA -0.249 57.915 58.200 -0.060 0.000 0.992 219 S CB 1.163 64.340 63.200 -0.039 0.000 0.935 219 S HN 0.832 nan 8.310 nan 0.000 0.564 220 E N 1.342 121.534 120.200 -0.014 0.000 2.110 220 E HA -0.056 4.295 4.350 0.001 0.000 0.193 220 E C 2.015 178.623 176.600 0.014 0.000 0.988 220 E CA 1.799 58.196 56.400 -0.005 0.000 0.804 220 E CB -0.938 28.782 29.700 0.032 0.000 0.745 220 E HN 0.780 nan 8.360 nan 0.000 0.458 221 A N 0.535 123.372 122.820 0.027 0.000 1.930 221 A HA -0.166 4.154 4.320 0.001 0.000 0.217 221 A C 2.058 179.681 177.584 0.065 0.000 1.175 221 A CA 1.637 53.699 52.037 0.042 0.000 0.627 221 A CB -0.515 18.507 19.000 0.038 0.000 0.815 221 A HN 0.356 nan 8.150 nan 0.000 0.443 222 E N -0.519 119.728 120.200 0.079 0.000 2.107 222 E HA -0.077 4.273 4.350 0.001 0.000 0.191 222 E C 1.936 178.677 176.600 0.234 0.000 0.982 222 E CA 1.035 57.525 56.400 0.151 0.000 0.809 222 E CB -0.164 29.617 29.700 0.136 0.000 0.756 222 E HN 0.377 nan 8.360 nan 0.000 0.459 223 V N 1.154 121.175 119.914 0.178 0.000 2.307 223 V HA -0.246 3.874 4.120 0.001 0.000 0.245 223 V C 2.419 178.565 176.094 0.087 0.000 1.045 223 V CA 1.854 64.275 62.300 0.202 0.000 1.024 223 V CB -0.403 31.473 31.823 0.089 0.000 0.651 223 V HN 0.185 nan 8.190 nan 0.000 0.449 224 R N -0.086 120.441 120.500 0.045 0.000 2.081 224 R HA -0.197 4.144 4.340 0.001 0.000 0.235 224 R C 2.447 178.810 176.300 0.105 0.000 1.131 224 R CA 1.775 57.907 56.100 0.052 0.000 0.960 224 R CB -0.319 29.989 30.300 0.013 0.000 0.856 224 R HN 0.498 nan 8.270 nan 0.000 0.436 225 E N 0.766 121.015 120.200 0.082 0.000 2.077 225 E HA -0.215 4.135 4.350 0.001 0.000 0.193 225 E C 1.951 178.559 176.600 0.014 0.000 0.989 225 E CA 1.283 57.720 56.400 0.061 0.000 0.800 225 E CB -0.152 29.587 29.700 0.066 0.000 0.746 225 E HN 0.308 nan 8.360 nan 0.000 0.452 226 L N 0.625 121.843 121.223 -0.010 0.000 1.994 226 L HA -0.174 4.167 4.340 0.001 0.000 0.208 226 L C 2.408 179.170 176.870 -0.180 0.000 1.071 226 L CA 1.357 56.109 54.840 -0.147 0.000 0.745 226 L CB -0.805 41.072 42.059 -0.303 0.000 0.892 226 L HN 0.132 nan 8.230 nan 0.000 0.431 227 L N 0.045 121.179 121.223 -0.149 0.000 2.127 227 L HA -0.213 4.127 4.340 0.001 0.000 0.211 227 L C 2.532 179.332 176.870 -0.116 0.000 1.089 227 L CA 1.607 56.319 54.840 -0.212 0.000 0.757 227 L CB -1.190 40.837 42.059 -0.054 0.000 0.899 227 L HN 0.451 nan 8.230 nan 0.000 0.434 228 E N -1.142 119.055 120.200 -0.006 0.000 2.409 228 E HA -0.190 4.160 4.350 0.001 0.000 0.198 228 E C 1.809 178.363 176.600 -0.078 0.000 1.024 228 E CA 0.184 56.560 56.400 -0.040 0.000 0.861 228 E CB 0.094 29.814 29.700 0.033 0.000 0.788 228 E HN 0.484 nan 8.360 nan 0.000 0.521 229 Q N 0.340 120.087 119.800 -0.090 0.000 2.436 229 Q HA -0.060 4.281 4.340 0.001 0.000 0.209 229 Q C 0.394 176.353 176.000 -0.070 0.000 0.965 229 Q CA 0.604 56.359 55.803 -0.080 0.000 0.910 229 Q CB -0.275 28.405 28.738 -0.096 0.000 0.980 229 Q HN 0.085 nan 8.270 nan 0.000 0.491 230 N N 1.360 120.007 118.700 -0.088 0.000 2.501 230 N HA 0.116 4.857 4.740 0.001 0.000 0.245 230 N C -2.120 173.368 175.510 -0.037 0.000 0.974 230 N CA -1.938 51.093 53.050 -0.030 0.000 0.941 230 N CB 1.372 39.846 38.487 -0.022 0.000 1.122 230 N HN -0.218 nan 8.380 nan 0.000 0.507 231 P HA -0.017 nan 4.420 nan 0.000 0.233 231 P C 0.238 177.505 177.300 -0.055 0.000 1.167 231 P CA 0.264 63.291 63.100 -0.121 0.000 0.770 231 P CB 0.291 31.907 31.700 -0.139 0.000 0.837 232 S N -0.503 115.247 115.700 0.084 0.000 2.593 232 S HA 0.394 4.865 4.470 0.001 0.000 0.269 232 S C -0.776 173.914 174.600 0.149 0.000 1.334 232 S CA -0.267 58.021 58.200 0.148 0.000 1.015 232 S CB -0.216 63.119 63.200 0.225 0.000 0.912 232 S HN -0.009 nan 8.310 nan 0.000 0.541 233 F N 2.525 122.412 119.950 -0.106 0.000 2.608 233 F HA 0.571 5.099 4.527 0.002 0.000 0.309 233 F C -1.108 174.420 175.800 -0.453 0.000 1.103 233 F CA -0.663 57.180 58.000 -0.263 0.000 0.954 233 F CB 1.526 40.305 39.000 -0.369 0.000 1.267 233 F HN 0.383 nan 8.300 nan 0.000 0.444 234 V N 5.253 124.616 119.914 -0.917 0.000 2.581 234 V HA 0.485 4.605 4.120 0.001 0.000 0.303 234 V C -0.742 174.688 176.094 -1.105 0.000 1.041 234 V CA -0.702 61.102 62.300 -0.828 0.000 0.907 234 V CB 1.721 33.182 31.823 -0.604 0.000 0.994 234 V HN 0.566 nan 8.190 nan 0.000 0.442 235 F N 3.138 122.765 119.950 -0.538 0.000 2.492 235 F HA 0.765 5.293 4.527 0.001 0.000 0.327 235 F C -0.247 175.127 175.800 -0.709 0.000 1.079 235 F CA -0.524 57.242 58.000 -0.389 0.000 0.967 235 F CB 1.604 40.513 39.000 -0.152 0.000 1.169 235 F HN 0.297 nan 8.300 nan 0.000 0.472 236 F N 0.484 120.528 119.950 0.158 0.000 2.654 236 F HA 0.678 5.206 4.527 0.001 0.000 0.334 236 F C -0.579 175.294 175.800 0.121 0.000 1.078 236 F CA -1.156 56.887 58.000 0.072 0.000 0.986 236 F CB 2.043 41.068 39.000 0.041 0.000 1.362 236 F HN 0.294 nan 8.300 nan 0.000 0.498 237 K N -0.085 120.527 120.400 0.353 0.000 2.532 237 K HA 0.620 4.941 4.320 0.001 0.000 0.265 237 K C -3.436 173.321 176.600 0.262 0.000 0.948 237 K CA -2.149 54.302 56.287 0.273 0.000 0.842 237 K CB 2.168 34.740 32.500 0.121 0.000 1.392 237 K HN 0.085 nan 8.250 nan 0.000 0.436 238 P HA 0.010 nan 4.420 nan 0.000 0.268 238 P C -1.386 175.841 177.300 -0.122 0.000 1.205 238 P CA 0.029 63.052 63.100 -0.128 0.000 0.771 238 P CB 0.713 32.392 31.700 -0.034 0.000 0.858 239 Q N 1.805 121.479 119.800 -0.210 0.000 2.345 239 Q HA 0.455 4.796 4.340 0.001 0.000 0.275 239 Q C -0.876 175.172 176.000 0.080 0.000 1.063 239 Q CA -0.712 55.059 55.803 -0.052 0.000 0.819 239 Q CB 1.385 30.056 28.738 -0.111 0.000 1.356 239 Q HN 0.470 nan 8.270 nan 0.000 0.418 240 S N 2.980 118.748 115.700 0.114 0.000 2.552 240 S HA 0.151 4.622 4.470 0.001 0.000 0.289 240 S C -0.030 174.710 174.600 0.234 0.000 1.304 240 S CA -0.596 57.695 58.200 0.152 0.000 1.063 240 S CB 0.090 63.355 63.200 0.109 0.000 0.848 240 S HN 0.557 nan 8.310 nan 0.000 0.499 241 F N 2.766 122.780 119.950 0.106 0.000 2.607 241 F HA 0.388 4.915 4.527 0.001 0.000 0.374 241 F C 0.360 176.161 175.800 0.001 0.000 1.104 241 F CA 0.571 58.613 58.000 0.071 0.000 1.296 241 F CB -0.134 38.911 39.000 0.075 0.000 1.085 241 F HN 0.930 nan 8.300 nan 0.000 0.584 242 A N 7.396 129.578 122.820 -1.063 0.000 2.486 242 A HA 0.655 4.976 4.320 0.001 0.000 0.300 242 A C -2.769 174.133 177.584 -1.137 0.000 1.048 242 A CA -1.646 49.913 52.037 -0.796 0.000 0.696 242 A CB 1.111 19.869 19.000 -0.403 0.000 1.278 242 A HN 0.549 nan 8.150 nan 0.000 0.405 243 P HA 0.203 nan 4.420 nan 0.000 0.269 243 P C -0.096 176.979 177.300 -0.376 0.000 1.215 243 P CA 0.028 62.861 63.100 -0.445 0.000 0.780 243 P CB 0.547 32.121 31.700 -0.211 0.000 0.898 244 V N 3.583 123.314 119.914 -0.305 0.000 2.529 244 V HA 0.020 4.141 4.120 0.001 0.000 0.292 244 V C 0.915 176.847 176.094 -0.269 0.000 1.028 244 V CA 0.707 62.861 62.300 -0.244 0.000 1.074 244 V CB -0.673 31.030 31.823 -0.200 0.000 0.958 244 V HN 0.530 nan 8.190 nan 0.000 0.481 245 K N 3.009 123.279 120.400 -0.216 0.000 2.395 245 K HA 0.717 5.038 4.320 0.001 0.000 0.247 245 K C 0.326 176.835 176.600 -0.152 0.000 0.973 245 K CA -0.520 55.650 56.287 -0.196 0.000 0.828 245 K CB 2.155 34.567 32.500 -0.147 0.000 1.272 245 K HN 0.751 nan 8.250 nan 0.000 0.439 246 G N -0.339 108.384 108.800 -0.128 0.000 2.537 246 G HA2 0.408 4.368 3.960 0.001 0.000 0.297 246 G HA3 0.408 4.368 3.960 0.001 0.000 0.297 246 G C 0.682 175.559 174.900 -0.040 0.000 1.310 246 G CA -0.262 44.797 45.100 -0.068 0.000 1.027 246 G HN 0.599 nan 8.290 nan 0.000 0.505 247 A N -0.445 122.363 122.820 -0.020 0.000 2.024 247 A HA -0.063 4.257 4.320 0.001 0.000 0.220 247 A C 2.492 180.070 177.584 -0.009 0.000 1.164 247 A CA 2.520 54.549 52.037 -0.015 0.000 0.643 247 A CB -0.701 18.292 19.000 -0.012 0.000 0.806 247 A HN 1.237 nan 8.150 nan 0.000 0.451 248 S N -1.740 113.957 115.700 -0.004 0.000 2.555 248 S HA 0.335 4.806 4.470 0.001 0.000 0.230 248 S C 1.176 175.773 174.600 -0.004 0.000 0.978 248 S CA 1.143 59.346 58.200 0.006 0.000 0.934 248 S CB -0.415 62.798 63.200 0.021 0.000 0.766 248 S HN 2.054 nan 8.310 nan 0.000 0.533 249 A N -0.829 121.977 122.820 -0.023 0.000 2.952 249 A HA -0.106 4.214 4.320 0.001 0.000 0.252 249 A C 0.241 177.795 177.584 -0.049 0.000 1.323 249 A CA 0.708 52.724 52.037 -0.034 0.000 0.957 249 A CB -2.463 16.527 19.000 -0.017 0.000 1.130 249 A HN 0.809 nan 8.150 nan 0.000 0.799 250 V N 0.636 120.515 119.914 -0.060 0.000 2.398 250 V HA 0.472 4.593 4.120 0.001 0.000 0.286 250 V C -2.161 173.832 176.094 -0.169 0.000 1.026 250 V CA -1.752 60.501 62.300 -0.079 0.000 0.868 250 V CB 1.567 33.370 31.823 -0.033 0.000 0.982 250 V HN 0.261 nan 8.190 nan 0.000 0.443 251 P HA 0.097 nan 4.420 nan 0.000 0.262 251 P C -0.555 176.508 177.300 -0.396 0.000 1.182 251 P CA 0.256 63.094 63.100 -0.436 0.000 0.761 251 P CB 0.293 31.512 31.700 -0.801 0.000 0.795 252 L N 3.375 124.401 121.223 -0.327 0.000 2.326 252 L HA 0.336 4.676 4.340 0.001 0.000 0.278 252 L C 0.191 177.036 176.870 -0.041 0.000 1.092 252 L CA -0.804 53.888 54.840 -0.247 0.000 0.810 252 L CB 0.825 42.530 42.059 -0.590 0.000 1.153 252 L HN 0.083 nan 8.230 nan 0.000 0.439 253 V N 1.887 121.847 119.914 0.076 0.000 2.394 253 V HA 0.351 4.472 4.120 0.001 0.000 0.282 253 V C 0.851 177.062 176.094 0.194 0.000 1.031 253 V CA -0.677 61.704 62.300 0.135 0.000 0.881 253 V CB 1.444 33.330 31.823 0.105 0.000 0.982 253 V HN 0.908 nan 8.190 nan 0.000 0.451 254 G N 3.691 112.568 108.800 0.128 0.000 2.265 254 G HA2 0.241 4.201 3.960 0.001 0.000 0.240 254 G HA3 0.241 4.201 3.960 0.001 0.000 0.240 254 G C 0.695 175.591 174.900 -0.007 0.000 1.270 254 G CA -0.004 45.078 45.100 -0.029 0.000 0.901 254 G HN 0.909 nan 8.290 nan 0.000 0.507 255 R N -0.001 120.484 120.500 -0.025 0.000 4.000 255 R HA -0.270 4.070 4.340 0.001 0.000 0.362 255 R C 1.273 177.604 176.300 0.052 0.000 1.183 255 R CA 1.186 57.284 56.100 -0.003 0.000 1.011 255 R CB -1.646 28.632 30.300 -0.037 0.000 1.501 255 R HN 0.860 nan 8.270 nan 0.000 0.553 256 A N -0.002 122.874 122.820 0.094 0.000 2.571 256 A HA 0.370 4.690 4.320 0.001 0.000 0.274 256 A C 0.124 177.790 177.584 0.136 0.000 1.196 256 A CA 0.514 52.630 52.037 0.131 0.000 0.957 256 A CB 0.643 19.719 19.000 0.127 0.000 1.150 256 A HN 0.291 nan 8.150 nan 0.000 0.539 257 S N -0.710 115.075 115.700 0.141 0.000 2.556 257 S HA 0.760 5.231 4.470 0.001 0.000 0.271 257 S C -0.721 173.995 174.600 0.193 0.000 1.135 257 S CA -0.078 58.209 58.200 0.144 0.000 0.858 257 S CB 1.531 64.799 63.200 0.113 0.000 1.114 257 S HN 1.423 nan 8.310 nan 0.000 0.468 258 V N -1.703 118.326 119.914 0.193 0.000 3.130 258 V HA 1.030 5.151 4.120 0.001 0.000 0.310 258 V C -0.292 175.970 176.094 0.280 0.000 1.158 258 V CA -0.916 61.550 62.300 0.277 0.000 1.029 258 V CB 1.185 33.121 31.823 0.189 0.000 1.057 258 V HN 1.662 nan 8.190 nan 0.000 0.436 259 A N 1.863 124.867 122.820 0.306 0.000 2.305 259 A HA 0.977 5.298 4.320 0.001 0.000 0.322 259 A C 0.172 177.866 177.584 0.184 0.000 1.187 259 A CA 0.211 52.333 52.037 0.142 0.000 0.825 259 A CB 0.886 19.835 19.000 -0.086 0.000 1.164 259 A HN 2.240 nan 8.150 nan 0.000 0.498 260 S N 0.864 116.649 115.700 0.142 0.000 2.671 260 S HA 0.552 5.023 4.470 0.001 0.000 0.277 260 S C -1.352 173.262 174.600 0.023 0.000 1.165 260 S CA -0.738 57.547 58.200 0.142 0.000 0.822 260 S CB 1.516 64.938 63.200 0.371 0.000 1.150 260 S HN 0.621 nan 8.310 nan 0.000 0.479 261 D N 0.220 120.603 120.400 -0.029 0.000 2.325 261 D HA 0.303 4.944 4.640 0.001 0.000 0.251 261 D C 1.200 177.505 176.300 0.008 0.000 1.196 261 D CA -0.293 53.687 54.000 -0.033 0.000 0.866 261 D CB 0.785 41.545 40.800 -0.065 0.000 1.101 261 D HN 0.526 nan 8.370 nan 0.000 0.476 262 R N 1.712 122.218 120.500 0.009 0.000 2.117 262 R HA -0.155 4.186 4.340 0.001 0.000 0.243 262 R C 1.979 178.287 176.300 0.013 0.000 1.143 262 R CA 1.676 57.786 56.100 0.018 0.000 0.968 262 R CB -0.142 30.163 30.300 0.008 0.000 0.863 262 R HN 0.520 nan 8.270 nan 0.000 0.444 263 S N -0.188 115.514 115.700 0.004 0.000 2.481 263 S HA -0.012 4.459 4.470 0.001 0.000 0.231 263 S C 1.762 176.372 174.600 0.017 0.000 0.996 263 S CA 0.612 58.813 58.200 0.003 0.000 0.942 263 S CB 0.029 63.226 63.200 -0.005 0.000 0.768 263 S HN 0.128 nan 8.310 nan 0.000 0.520 264 I N 0.444 121.034 120.570 0.033 0.000 3.194 264 I HA 0.376 4.547 4.170 0.001 0.000 0.271 264 I C 0.238 176.429 176.117 0.123 0.000 1.150 264 I CA 0.407 61.760 61.300 0.089 0.000 1.440 264 I CB -0.256 37.779 38.000 0.059 0.000 1.276 264 I HN 0.264 nan 8.210 nan 0.000 0.457 265 I N 3.687 124.323 120.570 0.110 0.000 2.537 265 I HA 0.325 4.496 4.170 0.001 0.000 0.276 265 I C -2.545 173.638 176.117 0.110 0.000 1.063 265 I CA -1.998 59.394 61.300 0.153 0.000 1.144 265 I CB 0.769 38.959 38.000 0.316 0.000 1.252 265 I HN -0.212 nan 8.210 nan 0.000 0.480 266 P HA 0.171 nan 4.420 nan 0.000 0.269 266 P C -2.454 174.888 177.300 0.071 0.000 1.215 266 P CA -1.013 62.112 63.100 0.043 0.000 0.780 266 P CB -0.207 31.497 31.700 0.007 0.000 0.898 267 P HA 0.042 nan 4.420 nan 0.000 0.266 267 P C 1.008 178.368 177.300 0.099 0.000 1.195 267 P CA 1.339 64.488 63.100 0.082 0.000 0.768 267 P CB 0.036 31.773 31.700 0.061 0.000 0.838 268 G N 1.281 110.166 108.800 0.143 0.000 2.217 268 G HA2 -0.222 3.739 3.960 0.001 0.000 0.246 268 G HA3 -0.222 3.739 3.960 0.001 0.000 0.246 268 G C 0.320 175.363 174.900 0.239 0.000 0.990 268 G CA 0.048 45.278 45.100 0.216 0.000 0.627 268 G HN 0.605 nan 8.290 nan 0.000 0.522 269 T N 2.458 117.113 114.554 0.168 0.000 2.928 269 T HA 0.451 4.801 4.350 0.001 0.000 0.305 269 T C 0.577 175.417 174.700 0.234 0.000 1.035 269 T CA 1.032 63.226 62.100 0.157 0.000 1.145 269 T CB 1.097 70.040 68.868 0.124 0.000 0.963 269 T HN 0.251 nan 8.240 nan 0.000 0.545 270 T N 4.959 119.670 114.554 0.261 0.000 2.806 270 T HA 0.516 4.867 4.350 0.001 0.000 0.290 270 T C -0.042 174.798 174.700 0.233 0.000 0.966 270 T CA -0.504 61.792 62.100 0.327 0.000 1.060 270 T CB 0.153 69.260 68.868 0.398 0.000 0.927 270 T HN 0.316 nan 8.240 nan 0.000 0.485 271 L N 3.560 124.906 121.223 0.205 0.000 2.365 271 L HA 0.646 4.987 4.340 0.001 0.000 0.273 271 L C -0.855 176.126 176.870 0.186 0.000 1.000 271 L CA -1.213 53.730 54.840 0.173 0.000 0.819 271 L CB 1.768 43.850 42.059 0.038 0.000 1.284 271 L HN 0.377 nan 8.230 nan 0.000 0.418 272 L N 3.037 124.421 121.223 0.268 0.000 2.287 272 L HA 0.888 5.229 4.340 0.001 0.000 0.287 272 L C -0.452 176.671 176.870 0.421 0.000 1.022 272 L CA -0.070 54.948 54.840 0.297 0.000 0.814 272 L CB 1.239 43.478 42.059 0.300 0.000 1.217 272 L HN 0.721 nan 8.230 nan 0.000 0.420 273 A N 4.125 127.137 122.820 0.319 0.000 2.449 273 A HA 0.724 5.044 4.320 0.001 0.000 0.302 273 A C -0.973 176.774 177.584 0.273 0.000 1.048 273 A CA -0.652 51.585 52.037 0.333 0.000 0.708 273 A CB 1.247 20.415 19.000 0.279 0.000 1.274 273 A HN 0.589 nan 8.150 nan 0.000 0.410 274 E N 1.806 122.184 120.200 0.297 0.000 2.014 274 E HA 0.346 4.697 4.350 0.001 0.000 0.275 274 E C -0.847 175.857 176.600 0.174 0.000 0.997 274 E CA -0.163 56.369 56.400 0.220 0.000 0.804 274 E CB 1.370 31.161 29.700 0.152 0.000 1.090 274 E HN 0.368 nan 8.360 nan 0.000 0.401 275 V N 6.180 126.139 119.914 0.076 0.000 2.432 275 V HA 0.199 4.320 4.120 0.001 0.000 0.275 275 V C -1.930 174.214 176.094 0.084 0.000 1.043 275 V CA -1.815 60.405 62.300 -0.133 0.000 0.925 275 V CB 1.141 32.785 31.823 -0.297 0.000 0.985 275 V HN 0.434 nan 8.190 nan 0.000 0.466 276 P HA 0.194 nan 4.420 nan 0.000 0.271 276 P C -0.670 176.585 177.300 -0.074 0.000 1.216 276 P CA 0.012 63.127 63.100 0.025 0.000 0.771 276 P CB 0.876 32.580 31.700 0.006 0.000 0.864 277 L N 3.517 124.684 121.223 -0.092 0.000 2.360 277 L HA 0.472 4.813 4.340 0.001 0.000 0.271 277 L C 0.542 177.294 176.870 -0.197 0.000 1.057 277 L CA -0.969 53.781 54.840 -0.150 0.000 0.803 277 L CB 0.687 42.655 42.059 -0.151 0.000 1.207 277 L HN 0.219 nan 8.230 nan 0.000 0.445 278 L N 0.557 121.651 121.223 -0.215 0.000 2.342 278 L HA 0.446 4.787 4.340 0.001 0.000 0.271 278 L C -0.488 176.287 176.870 -0.159 0.000 1.008 278 L CA -1.082 53.618 54.840 -0.233 0.000 0.818 278 L CB 1.802 43.681 42.059 -0.301 0.000 1.296 278 L HN 0.580 nan 8.230 nan 0.000 0.427 279 D N 0.026 120.349 120.400 -0.129 0.000 2.425 279 D HA 0.020 4.661 4.640 0.001 0.000 0.274 279 D C 0.448 176.719 176.300 -0.049 0.000 1.242 279 D CA -0.358 53.590 54.000 -0.088 0.000 1.060 279 D CB 0.322 41.079 40.800 -0.071 0.000 1.112 279 D HN 0.398 nan 8.370 nan 0.000 0.561 280 N N -1.252 117.425 118.700 -0.038 0.000 2.520 280 N HA -0.044 4.697 4.740 0.001 0.000 0.185 280 N C 0.261 175.804 175.510 0.055 0.000 1.068 280 N CA 0.436 53.466 53.050 -0.033 0.000 0.911 280 N CB -0.120 38.331 38.487 -0.061 0.000 0.961 280 N HN 0.292 nan 8.380 nan 0.000 0.446 281 N N -0.554 118.211 118.700 0.108 0.000 2.230 281 N HA 0.148 4.888 4.740 0.001 0.000 0.202 281 N C 0.586 176.310 175.510 0.355 0.000 1.119 281 N CA 0.482 53.679 53.050 0.244 0.000 0.851 281 N CB 0.815 39.437 38.487 0.225 0.000 0.990 281 N HN 0.180 nan 8.380 nan 0.000 0.497 282 G N 1.084 109.994 108.800 0.183 0.000 2.147 282 G HA2 -0.275 3.685 3.960 0.001 0.000 0.244 282 G HA3 -0.275 3.685 3.960 0.001 0.000 0.244 282 G C 0.091 174.911 174.900 -0.134 0.000 1.005 282 G CA 0.111 45.216 45.100 0.008 0.000 0.713 282 G HN 0.299 nan 8.290 nan 0.000 0.515 283 K N -0.155 120.259 120.400 0.023 0.000 2.138 283 K HA 0.527 4.848 4.320 0.001 0.000 0.263 283 K C 0.138 176.745 176.600 0.012 0.000 0.965 283 K CA -1.130 55.236 56.287 0.131 0.000 0.868 283 K CB 0.867 33.471 32.500 0.173 0.000 1.083 283 K HN 0.134 nan 8.250 nan 0.000 0.443 284 F N 4.963 124.877 119.950 -0.059 0.000 2.590 284 F HA -0.084 4.444 4.527 0.001 0.000 0.389 284 F C 1.249 176.982 175.800 -0.111 0.000 1.049 284 F CA -0.019 57.891 58.000 -0.150 0.000 1.199 284 F CB 0.506 39.502 39.000 -0.007 0.000 1.058 284 F HN 0.634 nan 8.300 nan 0.000 0.556 285 N N 3.921 122.189 118.700 -0.719 0.000 2.336 285 N HA 0.176 4.916 4.740 0.001 0.000 0.189 285 N C 1.095 176.089 175.510 -0.860 0.000 1.113 285 N CA 0.503 53.174 53.050 -0.631 0.000 0.858 285 N CB 0.629 38.903 38.487 -0.356 0.000 0.970 285 N HN 0.945 nan 8.380 nan 0.000 0.471 286 G N -0.907 106.818 108.800 -1.791 0.000 2.213 286 G HA2 -0.257 3.704 3.960 0.001 0.000 0.236 286 G HA3 -0.257 3.704 3.960 0.001 0.000 0.236 286 G C -0.283 174.263 174.900 -0.590 0.000 0.991 286 G CA 0.090 44.518 45.100 -1.121 0.000 0.629 286 G HN 0.502 nan 8.290 nan 0.000 0.517 287 Q N -0.746 118.705 119.800 -0.581 0.000 2.248 287 Q HA 0.757 5.097 4.340 0.001 0.000 0.263 287 Q C -1.020 174.794 176.000 -0.310 0.000 1.007 287 Q CA -0.818 54.830 55.803 -0.258 0.000 0.877 287 Q CB 1.583 30.230 28.738 -0.151 0.000 1.315 287 Q HN 0.380 nan 8.270 nan 0.000 0.454 288 Y N -0.481 119.888 120.300 0.114 0.000 2.576 288 Y HA 0.407 4.958 4.550 0.001 0.000 0.346 288 Y C -0.508 175.423 175.900 0.050 0.000 1.018 288 Y CA -0.938 57.226 58.100 0.107 0.000 1.050 288 Y CB 2.149 40.692 38.460 0.139 0.000 1.280 288 Y HN 0.472 nan 8.280 nan 0.000 0.474 289 E N 1.492 121.805 120.200 0.188 0.000 2.210 289 E HA 0.380 4.731 4.350 0.001 0.000 0.266 289 E C -1.723 174.939 176.600 0.103 0.000 0.883 289 E CA -1.080 55.379 56.400 0.099 0.000 0.761 289 E CB 2.354 32.072 29.700 0.029 0.000 1.156 289 E HN 0.374 nan 8.360 nan 0.000 0.412 290 L N 4.228 125.506 121.223 0.091 0.000 2.278 290 L HA 0.350 4.691 4.340 0.001 0.000 0.287 290 L C -0.697 176.207 176.870 0.057 0.000 1.072 290 L CA 0.457 55.354 54.840 0.096 0.000 0.819 290 L CB 0.059 42.168 42.059 0.083 0.000 1.176 290 L HN 0.474 nan 8.230 nan 0.000 0.435 291 R N 4.079 124.619 120.500 0.067 0.000 2.808 291 R HA 0.636 4.977 4.340 0.001 0.000 0.272 291 R C -1.452 174.881 176.300 0.056 0.000 0.995 291 R CA -1.026 55.098 56.100 0.039 0.000 0.917 291 R CB 1.887 32.203 30.300 0.027 0.000 1.217 291 R HN 0.511 nan 8.270 nan 0.000 0.471 292 L N 2.407 123.642 121.223 0.020 0.000 2.322 292 L HA 0.599 4.940 4.340 0.001 0.000 0.279 292 L C -0.433 176.531 176.870 0.156 0.000 1.036 292 L CA -0.326 54.513 54.840 -0.002 0.000 0.807 292 L CB 1.426 43.265 42.059 -0.366 0.000 1.226 292 L HN 0.455 nan 8.230 nan 0.000 0.433 293 M N 2.503 122.221 119.600 0.198 0.000 2.569 293 M HA 0.546 5.027 4.480 0.001 0.000 0.279 293 M C -1.449 174.991 176.300 0.234 0.000 1.253 293 M CA -0.742 54.684 55.300 0.211 0.000 0.867 293 M CB 2.857 35.519 32.600 0.103 0.000 1.727 293 M HN 0.111 nan 8.290 nan 0.000 0.467 294 V N 1.181 121.209 119.914 0.191 0.000 2.604 294 V HA 0.687 4.807 4.120 0.001 0.000 0.305 294 V C -0.214 175.958 176.094 0.131 0.000 1.043 294 V CA -1.041 61.365 62.300 0.177 0.000 0.888 294 V CB 1.776 33.674 31.823 0.124 0.000 0.995 294 V HN 0.938 nan 8.190 nan 0.000 0.429 295 A N 5.051 127.956 122.820 0.141 0.000 2.438 295 A HA 0.622 4.943 4.320 0.001 0.000 0.280 295 A C 0.241 177.898 177.584 0.122 0.000 1.160 295 A CA 0.202 52.325 52.037 0.144 0.000 0.821 295 A CB -0.304 18.802 19.000 0.178 0.000 1.101 295 A HN 0.899 nan 8.150 nan 0.000 0.515 296 L N 1.559 122.844 121.223 0.104 0.000 3.410 296 L HA 0.329 4.670 4.340 0.001 0.000 0.309 296 L C -0.276 176.622 176.870 0.047 0.000 1.254 296 L CA 0.024 54.904 54.840 0.065 0.000 1.048 296 L CB 0.421 42.501 42.059 0.035 0.000 1.442 296 L HN 0.659 nan 8.230 nan 0.000 0.615 297 D N -0.282 120.159 120.400 0.069 0.000 2.643 297 D HA 0.620 5.261 4.640 0.001 0.000 0.283 297 D C -1.163 175.152 176.300 0.024 0.000 1.242 297 D CA -0.151 53.875 54.000 0.043 0.000 0.863 297 D CB 2.942 43.793 40.800 0.085 0.000 1.382 297 D HN -0.182 nan 8.370 nan 0.000 0.444 298 V N -2.367 117.531 119.914 -0.026 0.000 3.160 298 V HA 1.079 5.200 4.120 0.001 0.000 0.310 298 V C -0.299 175.723 176.094 -0.120 0.000 1.181 298 V CA -0.486 61.781 62.300 -0.055 0.000 1.047 298 V CB 1.628 33.429 31.823 -0.038 0.000 1.068 298 V HN 0.729 nan 8.190 nan 0.000 0.441 299 G N -0.619 108.100 108.800 -0.134 0.000 2.746 299 G HA2 0.566 4.526 3.960 0.001 0.000 0.297 299 G HA3 0.566 4.526 3.960 0.001 0.000 0.297 299 G C 0.493 175.323 174.900 -0.117 0.000 1.426 299 G CA 0.003 45.005 45.100 -0.163 0.000 0.989 299 G HN 1.394 nan 8.290 nan 0.000 0.520 300 G N 0.542 109.284 108.800 -0.097 0.000 2.475 300 G HA2 0.136 4.097 3.960 0.001 0.000 0.220 300 G HA3 0.136 4.097 3.960 0.001 0.000 0.220 300 G C 1.312 176.178 174.900 -0.057 0.000 1.125 300 G CA 1.839 46.898 45.100 -0.068 0.000 0.755 300 G HN 1.426 nan 8.290 nan 0.000 0.565 301 A N -0.245 122.538 122.820 -0.063 0.000 2.535 301 A HA 0.541 4.862 4.320 0.001 0.000 0.273 301 A C 0.223 177.775 177.584 -0.053 0.000 1.267 301 A CA -0.327 51.692 52.037 -0.030 0.000 0.940 301 A CB 0.314 19.317 19.000 0.006 0.000 1.101 301 A HN 0.161 nan 8.150 nan 0.000 0.521 302 I N 1.677 122.161 120.570 -0.143 0.000 2.313 302 I HA 0.337 4.508 4.170 0.001 0.000 0.286 302 I C -0.432 175.587 176.117 -0.163 0.000 1.091 302 I CA 0.052 61.183 61.300 -0.281 0.000 1.216 302 I CB -0.051 37.743 38.000 -0.343 0.000 1.434 302 I HN 0.104 nan 8.210 nan 0.000 0.487 303 K N 2.765 123.113 120.400 -0.087 0.000 2.400 303 K HA 0.754 5.075 4.320 0.001 0.000 0.246 303 K C 0.591 177.146 176.600 -0.075 0.000 0.995 303 K CA -0.316 55.931 56.287 -0.066 0.000 0.840 303 K CB 2.327 34.806 32.500 -0.035 0.000 1.293 303 K HN 0.599 nan 8.250 nan 0.000 0.445 304 G N 1.280 110.026 108.800 -0.089 0.000 2.556 304 G HA2 -0.344 3.616 3.960 0.001 0.000 0.283 304 G HA3 -0.344 3.616 3.960 0.001 0.000 0.283 304 G C 0.028 174.803 174.900 -0.209 0.000 1.177 304 G CA 0.100 45.129 45.100 -0.119 0.000 0.978 304 G HN 0.575 nan 8.290 nan 0.000 0.554 305 Q N 0.756 120.396 119.800 -0.266 0.000 2.211 305 Q HA 0.165 4.506 4.340 0.001 0.000 0.231 305 Q C 0.649 176.303 176.000 -0.577 0.000 0.865 305 Q CA -0.014 55.519 55.803 -0.450 0.000 0.997 305 Q CB 0.232 28.730 28.738 -0.399 0.000 1.101 305 Q HN 0.689 nan 8.270 nan 0.000 0.468 306 H N -0.547 118.198 119.070 -0.541 0.000 2.548 306 H HA 0.293 4.849 4.556 0.001 0.000 0.331 306 H C -1.151 173.864 175.328 -0.523 0.000 1.093 306 H CA -0.420 55.359 56.048 -0.448 0.000 1.367 306 H CB 0.522 30.145 29.762 -0.231 0.000 1.455 306 H HN -0.007 nan 8.280 nan 0.000 0.519 307 F N 2.653 122.634 119.950 0.052 0.000 2.532 307 F HA 0.145 4.673 4.527 0.001 0.000 0.321 307 F C -0.152 175.721 175.800 0.122 0.000 1.089 307 F CA -0.969 57.026 58.000 -0.007 0.000 0.926 307 F CB 1.881 40.874 39.000 -0.010 0.000 1.168 307 F HN 0.545 nan 8.300 nan 0.000 0.459 308 D N 3.707 124.295 120.400 0.313 0.000 2.441 308 D HA 0.369 5.009 4.640 0.001 0.000 0.231 308 D C -0.491 176.140 176.300 0.553 0.000 1.073 308 D CA -0.223 53.975 54.000 0.331 0.000 0.850 308 D CB 0.911 41.719 40.800 0.014 0.000 1.062 308 D HN 0.288 nan 8.370 nan 0.000 0.524 309 I N 3.643 124.522 120.570 0.515 0.000 2.471 309 I HA 0.069 4.240 4.170 0.001 0.000 0.286 309 I C 0.214 176.484 176.117 0.255 0.000 1.079 309 I CA -0.738 60.779 61.300 0.362 0.000 1.398 309 I CB 0.512 38.620 38.000 0.181 0.000 1.403 309 I HN 0.325 nan 8.210 nan 0.000 0.530 310 Y N 6.652 126.934 120.300 -0.030 0.000 2.480 310 Y HA 0.032 4.582 4.550 0.001 0.000 0.341 310 Y C 1.290 177.057 175.900 -0.221 0.000 1.031 310 Y CA -0.121 57.686 58.100 -0.489 0.000 1.295 310 Y CB 0.583 38.785 38.460 -0.431 0.000 1.162 310 Y HN 0.592 nan 8.280 nan 0.000 0.523 311 Q N 4.743 124.156 119.800 -0.645 0.000 2.389 311 Q HA 0.208 4.549 4.340 0.001 0.000 0.204 311 Q C 0.956 176.593 176.000 -0.605 0.000 0.944 311 Q CA 0.885 56.409 55.803 -0.464 0.000 0.908 311 Q CB 0.509 29.082 28.738 -0.276 0.000 1.002 311 Q HN 1.098 nan 8.270 nan 0.000 0.493 312 G N 0.879 108.958 108.800 -1.201 0.000 2.342 312 G HA2 -0.134 3.826 3.960 0.001 0.000 0.220 312 G HA3 -0.134 3.826 3.960 0.001 0.000 0.220 312 G C -1.399 173.251 174.900 -0.418 0.000 1.243 312 G CA -0.406 44.234 45.100 -0.766 0.000 1.083 312 G HN 0.191 nan 8.290 nan 0.000 0.500 313 I N 0.993 121.479 120.570 -0.140 0.000 2.530 313 I HA 0.675 4.846 4.170 0.001 0.000 0.297 313 I C 0.643 176.766 176.117 0.009 0.000 1.011 313 I CA 0.819 62.107 61.300 -0.021 0.000 1.107 313 I CB 1.522 39.493 38.000 -0.048 0.000 1.285 313 I HN 2.634 nan 8.210 nan 0.000 0.436 314 G N 6.002 114.861 108.800 0.098 0.000 2.592 314 G HA2 -0.137 3.824 3.960 0.001 0.000 0.684 314 G HA3 -0.137 3.824 3.960 0.001 0.000 0.684 314 G C -2.696 172.195 174.900 -0.014 0.000 1.291 314 G CA -0.414 44.720 45.100 0.056 0.000 0.891 314 G HN 0.450 nan 8.290 nan 0.000 0.544 315 P HA -0.027 nan 4.420 nan 0.000 0.215 315 P C 1.656 178.707 177.300 -0.414 0.000 1.153 315 P CA 1.721 64.667 63.100 -0.258 0.000 0.853 315 P CB 0.126 31.750 31.700 -0.126 0.000 0.788 316 E N -0.387 119.706 120.200 -0.178 0.000 2.077 316 E HA -0.123 4.228 4.350 0.001 0.000 0.193 316 E C 2.114 178.597 176.600 -0.196 0.000 0.989 316 E CA 1.488 57.831 56.400 -0.095 0.000 0.800 316 E CB -1.085 28.593 29.700 -0.037 0.000 0.746 316 E HN 0.159 nan 8.360 nan 0.000 0.452 317 A N 0.947 123.612 122.820 -0.258 0.000 1.933 317 A HA -0.066 4.254 4.320 0.001 0.000 0.218 317 A C 2.474 179.689 177.584 -0.616 0.000 1.175 317 A CA 1.856 53.699 52.037 -0.323 0.000 0.628 317 A CB -1.011 17.846 19.000 -0.239 0.000 0.814 317 A HN 0.334 nan 8.150 nan 0.000 0.444 318 G N -1.242 106.924 108.800 -1.057 0.000 2.418 318 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 318 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 318 G C 1.483 175.994 174.900 -0.648 0.000 1.158 318 G CA 1.125 45.260 45.100 -1.607 0.000 0.771 318 G HN 0.640 nan 8.290 nan 0.000 0.545 319 H N 0.488 119.370 119.070 -0.312 0.000 2.389 319 H HA 0.073 4.630 4.556 0.001 0.000 0.299 319 H C 2.742 177.994 175.328 -0.127 0.000 1.081 319 H CA 1.022 56.983 56.048 -0.145 0.000 1.345 319 H CB -0.060 29.640 29.762 -0.102 0.000 1.393 319 H HN 0.321 nan 8.280 nan 0.000 0.520 320 R N 0.293 120.756 120.500 -0.061 0.000 2.189 320 R HA 0.063 4.404 4.340 0.001 0.000 0.218 320 R C 2.385 178.633 176.300 -0.086 0.000 1.074 320 R CA 0.659 56.708 56.100 -0.085 0.000 0.991 320 R CB 0.014 30.247 30.300 -0.112 0.000 0.883 320 R HN 0.194 nan 8.270 nan 0.000 0.457 321 A N 1.170 123.932 122.820 -0.096 0.000 1.933 321 A HA 0.069 4.390 4.320 0.001 0.000 0.218 321 A C 1.201 178.825 177.584 0.067 0.000 1.175 321 A CA 1.354 53.395 52.037 0.006 0.000 0.628 321 A CB -0.655 18.382 19.000 0.061 0.000 0.814 321 A HN 0.473 nan 8.150 nan 0.000 0.444 322 G N -2.423 106.421 108.800 0.073 0.000 2.782 322 G HA2 -0.170 3.791 3.960 0.001 0.000 0.228 322 G HA3 -0.170 3.791 3.960 0.001 0.000 0.228 322 G C 0.223 175.256 174.900 0.221 0.000 1.372 322 G CA 0.143 45.283 45.100 0.066 0.000 0.862 322 G HN 1.380 nan 8.290 nan 0.000 0.547 323 W N -1.344 119.935 121.300 -0.035 0.000 2.055 323 W HA 0.545 5.206 4.660 0.001 0.000 0.293 323 W C -0.070 176.532 176.519 0.138 0.000 0.886 323 W CA 0.011 57.399 57.345 0.072 0.000 1.384 323 W CB -0.646 28.868 29.460 0.090 0.000 1.068 323 W HN 1.217 nan 8.180 nan 0.000 0.513 324 Y N -0.280 119.863 120.300 -0.262 0.000 2.689 324 Y HA 0.543 5.093 4.550 0.001 0.000 0.333 324 Y C -0.290 175.341 175.900 -0.447 0.000 1.208 324 Y CA -2.160 55.732 58.100 -0.346 0.000 1.055 324 Y CB -0.562 37.574 38.460 -0.541 0.000 1.304 324 Y HN -0.281 nan 8.280 nan 0.000 0.455 325 N N 1.625 120.218 118.700 -0.179 0.000 2.412 325 N HA 0.154 4.895 4.740 0.001 0.000 0.254 325 N C -1.073 174.034 175.510 -0.673 0.000 1.232 325 N CA 0.527 53.352 53.050 -0.375 0.000 0.880 325 N CB -0.105 38.200 38.487 -0.302 0.000 1.076 325 N HN 0.805 nan 8.380 nan 0.000 0.458 326 H N -0.012 118.798 119.070 -0.434 0.000 2.949 326 H HA 0.485 5.042 4.556 0.001 0.000 0.356 326 H C -1.044 173.929 175.328 -0.592 0.000 1.212 326 H CA -0.572 55.281 56.048 -0.326 0.000 1.136 326 H CB 1.183 30.851 29.762 -0.157 0.000 1.869 326 H HN 0.420 nan 8.280 nan 0.000 0.556 327 Y N -0.578 119.812 120.300 0.150 0.000 2.477 327 Y HA 0.624 5.175 4.550 0.001 0.000 0.347 327 Y C 0.525 176.557 175.900 0.219 0.000 0.981 327 Y CA -0.681 57.502 58.100 0.138 0.000 1.033 327 Y CB 2.306 40.754 38.460 -0.020 0.000 1.245 327 Y HN 0.826 nan 8.280 nan 0.000 0.455 328 G N 1.374 110.467 108.800 0.488 0.000 3.135 328 G HA2 0.792 4.753 3.960 0.001 0.000 0.278 328 G HA3 0.792 4.753 3.960 0.001 0.000 0.278 328 G C -1.673 173.343 174.900 0.193 0.000 1.302 328 G CA -1.159 44.182 45.100 0.401 0.000 0.880 328 G HN 0.437 nan 8.290 nan 0.000 0.574 329 R N -1.566 118.985 120.500 0.085 0.000 2.740 329 R HA 0.727 5.068 4.340 0.001 0.000 0.282 329 R C -1.169 174.988 176.300 -0.238 0.000 0.969 329 R CA -0.416 55.546 56.100 -0.230 0.000 0.918 329 R CB 2.517 32.566 30.300 -0.418 0.000 1.175 329 R HN 0.372 nan 8.270 nan 0.000 0.464 330 V N 1.950 121.589 119.914 -0.459 0.000 2.841 330 V HA 0.527 4.647 4.120 0.001 0.000 0.310 330 V C -1.119 174.773 176.094 -0.337 0.000 1.090 330 V CA -0.929 61.271 62.300 -0.167 0.000 0.930 330 V CB 2.137 34.051 31.823 0.151 0.000 1.014 330 V HN 0.632 nan 8.190 nan 0.000 0.425 331 W N 2.649 124.068 121.300 0.198 0.000 2.600 331 W HA 0.596 5.256 4.660 0.001 0.000 0.325 331 W C -0.790 175.864 176.519 0.226 0.000 1.034 331 W CA -0.733 56.739 57.345 0.213 0.000 1.226 331 W CB 2.114 31.661 29.460 0.145 0.000 1.379 331 W HN 0.285 nan 8.180 nan 0.000 0.466 332 V N 5.224 125.420 119.914 0.470 0.000 2.530 332 V HA 0.203 4.324 4.120 0.001 0.000 0.282 332 V C 0.342 176.643 176.094 0.345 0.000 1.048 332 V CA -0.267 62.239 62.300 0.343 0.000 0.997 332 V CB 0.880 32.835 31.823 0.220 0.000 0.987 332 V HN 0.273 nan 8.190 nan 0.000 0.477 333 L N 6.423 127.794 121.223 0.247 0.000 2.282 333 L HA 0.616 4.957 4.340 0.001 0.000 0.288 333 L C 0.021 176.986 176.870 0.158 0.000 1.033 333 L CA -0.376 54.579 54.840 0.192 0.000 0.807 333 L CB 1.063 43.197 42.059 0.126 0.000 1.209 333 L HN 0.616 nan 8.230 nan 0.000 0.423 334 K N 1.063 121.567 120.400 0.174 0.000 2.495 334 K HA 0.632 4.953 4.320 0.001 0.000 0.268 334 K C -0.816 175.848 176.600 0.107 0.000 1.008 334 K CA -0.813 55.546 56.287 0.119 0.000 0.882 334 K CB 2.722 35.297 32.500 0.125 0.000 1.443 334 K HN 0.632 nan 8.250 nan 0.000 0.447 335 T N -1.794 112.799 114.554 0.065 0.000 2.856 335 T HA 0.718 5.069 4.350 0.001 0.000 0.283 335 T C -0.566 174.169 174.700 0.058 0.000 1.008 335 T CA -0.961 61.171 62.100 0.054 0.000 0.997 335 T CB 1.693 70.579 68.868 0.030 0.000 0.992 335 T HN 0.551 nan 8.240 nan 0.000 0.454 336 A N 4.017 126.873 122.820 0.059 0.000 2.274 336 A HA 0.729 5.049 4.320 0.001 0.000 0.309 336 A C -1.118 176.484 177.584 0.030 0.000 1.226 336 A CA -1.214 50.858 52.037 0.057 0.000 0.853 336 A CB -0.657 18.383 19.000 0.067 0.000 1.146 336 A HN 0.893 nan 8.150 nan 0.000 0.518 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.107 63.100 0.011 0.000 0.800 337 P CB 0.000 31.703 31.700 0.004 0.000 0.726