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 1g9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPDNLPVT FGKNDVEIIA RETLYRGFFS LDLYRFRHRL FNGQMSHEVR DATA SEQUENCE REIFERGHAA VLLPFDPVRD EVVLIEQIRI AAYDTSETPW LLEMVAGMIE DATA SEQUENCE EGESVEDVAR REAIEEAGLI VKRTKPVLSF LASPGGTSER SSIMVGEVDA DATA SEQUENCE TTASXXXXLA DENEDIRVHV VSREQAYQWV EEGKIDNAAS VIALQWLQLH DATA SEQUENCE HQALKNEWA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 2.268 123.495 121.223 0.006 0.000 2.467 2 L HA 0.386 4.728 4.340 0.002 0.000 0.270 2 L C 0.300 177.174 176.870 0.007 0.000 1.205 2 L CA 0.584 55.427 54.840 0.006 0.000 0.828 2 L CB 0.212 42.275 42.059 0.006 0.000 1.101 2 L HN 0.589 nan 8.230 nan 0.000 0.479 3 K N 2.160 122.565 120.400 0.007 0.000 2.202 3 K HA 0.317 4.638 4.320 0.002 0.000 0.264 3 K C -2.009 174.597 176.600 0.010 0.000 1.010 3 K CA -1.474 54.818 56.287 0.008 0.000 0.940 3 K CB -0.082 32.422 32.500 0.008 0.000 0.983 3 K HN 0.406 nan 8.250 nan 0.000 0.475 4 P HA -0.003 nan 4.420 nan 0.000 0.270 4 P C -0.819 176.489 177.300 0.012 0.000 1.223 4 P CA -0.095 63.013 63.100 0.013 0.000 0.785 4 P CB 0.432 32.142 31.700 0.017 0.000 0.923 5 D N 0.692 121.100 120.400 0.013 0.000 2.344 5 D HA 0.105 4.747 4.640 0.002 0.000 0.244 5 D C 0.261 176.568 176.300 0.012 0.000 1.134 5 D CA 0.147 54.154 54.000 0.011 0.000 0.930 5 D CB 0.308 41.114 40.800 0.011 0.000 1.175 5 D HN 0.273 nan 8.370 nan 0.000 0.437 6 N N 0.734 119.440 118.700 0.010 0.000 2.513 6 N HA 0.373 5.115 4.740 0.002 0.000 0.274 6 N C -0.401 175.116 175.510 0.010 0.000 1.189 6 N CA -0.120 52.935 53.050 0.009 0.000 0.975 6 N CB 1.316 39.808 38.487 0.007 0.000 1.157 6 N HN 0.255 nan 8.380 nan 0.000 0.465 7 L N 1.251 122.480 121.223 0.009 0.000 2.434 7 L HA 0.391 4.732 4.340 0.002 0.000 0.260 7 L C -1.591 175.284 176.870 0.008 0.000 0.983 7 L CA -1.301 53.547 54.840 0.012 0.000 0.820 7 L CB 2.491 44.560 42.059 0.016 0.000 1.361 7 L HN 0.404 nan 8.230 nan 0.000 0.410 8 P HA 0.072 nan 4.420 nan 0.000 0.255 8 P C -0.118 177.187 177.300 0.009 0.000 1.248 8 P CA 0.289 63.395 63.100 0.009 0.000 0.807 8 P CB 0.534 32.242 31.700 0.014 0.000 1.150 9 V N -3.852 116.071 119.914 0.014 0.000 3.204 9 V HA 0.472 4.593 4.120 0.002 0.000 0.316 9 V C 1.329 177.410 176.094 -0.023 0.000 1.160 9 V CA -0.461 61.853 62.300 0.023 0.000 1.044 9 V CB 0.730 32.592 31.823 0.065 0.000 1.136 9 V HN -0.274 nan 8.190 nan 0.000 0.455 10 T N -0.123 114.392 114.554 -0.066 0.000 2.937 10 T HA 0.292 4.643 4.350 0.002 0.000 0.260 10 T C 0.201 174.616 174.700 -0.475 0.000 1.051 10 T CA 1.427 63.331 62.100 -0.328 0.000 1.141 10 T CB -0.377 68.184 68.868 -0.512 0.000 0.879 10 T HN 0.476 nan 8.240 nan 0.000 0.459 11 F N 0.171 120.150 119.950 0.048 0.000 2.556 11 F HA 0.676 5.204 4.527 0.001 0.000 0.327 11 F C 0.901 176.704 175.800 0.005 0.000 1.059 11 F CA -1.294 56.708 58.000 0.002 0.000 0.953 11 F CB 1.655 40.622 39.000 -0.055 0.000 1.227 11 F HN 0.046 nan 8.300 nan 0.000 0.478 12 G N 0.335 109.269 108.800 0.223 0.000 3.108 12 G HA2 0.333 4.294 3.960 0.002 0.000 0.268 12 G HA3 0.333 4.294 3.960 0.002 0.000 0.268 12 G C -0.012 174.940 174.900 0.086 0.000 1.361 12 G CA -0.762 44.407 45.100 0.116 0.000 1.047 12 G HN 0.597 nan 8.290 nan 0.000 0.540 13 K N -0.193 120.237 120.400 0.051 0.000 2.280 13 K HA -0.068 4.253 4.320 0.002 0.000 0.202 13 K C 1.545 178.163 176.600 0.031 0.000 1.047 13 K CA 0.807 57.113 56.287 0.032 0.000 0.942 13 K CB 0.072 32.584 32.500 0.019 0.000 0.739 13 K HN 0.242 nan 8.250 nan 0.000 0.457 14 N N 1.188 119.911 118.700 0.039 0.000 2.521 14 N HA -0.070 4.671 4.740 0.002 0.000 0.188 14 N C 0.295 175.819 175.510 0.023 0.000 1.146 14 N CA 0.845 53.913 53.050 0.031 0.000 0.893 14 N CB 0.237 38.745 38.487 0.035 0.000 0.975 14 N HN 0.196 nan 8.380 nan 0.000 0.451 15 D N -0.085 120.329 120.400 0.023 0.000 2.369 15 D HA 0.060 4.701 4.640 0.002 0.000 0.211 15 D C 0.085 176.348 176.300 -0.063 0.000 1.077 15 D CA 0.165 54.137 54.000 -0.046 0.000 0.842 15 D CB 1.210 41.966 40.800 -0.073 0.000 0.947 15 D HN -0.052 nan 8.370 nan 0.000 0.509 16 V N 1.227 121.146 119.914 0.008 0.000 2.789 16 V HA 0.385 4.507 4.120 0.002 0.000 0.311 16 V C -1.721 174.416 176.094 0.072 0.000 1.073 16 V CA -0.781 61.563 62.300 0.072 0.000 0.921 16 V CB 2.506 34.382 31.823 0.088 0.000 1.009 16 V HN 0.048 nan 8.190 nan 0.000 0.426 17 E N 6.310 126.576 120.200 0.110 0.000 2.224 17 E HA 0.555 4.906 4.350 0.002 0.000 0.265 17 E C -1.263 175.425 176.600 0.148 0.000 0.878 17 E CA -0.849 55.603 56.400 0.086 0.000 0.759 17 E CB 2.412 32.140 29.700 0.046 0.000 1.164 17 E HN 0.623 nan 8.360 nan 0.000 0.414 18 I N 4.549 125.185 120.570 0.109 0.000 2.312 18 I HA 0.140 4.311 4.170 0.002 0.000 0.291 18 I C 1.158 177.323 176.117 0.080 0.000 1.031 18 I CA -0.420 60.958 61.300 0.130 0.000 1.293 18 I CB 0.720 38.742 38.000 0.038 0.000 1.403 18 I HN 0.677 nan 8.210 nan 0.000 0.484 19 I N 5.435 126.069 120.570 0.105 0.000 2.252 19 I HA -0.049 4.122 4.170 0.002 0.000 0.245 19 I C 1.097 177.230 176.117 0.026 0.000 1.102 19 I CA 0.914 62.246 61.300 0.053 0.000 1.385 19 I CB 0.012 38.043 38.000 0.052 0.000 1.064 19 I HN 0.772 nan 8.210 nan 0.000 0.414 20 A N 0.099 122.935 122.820 0.026 0.000 2.452 20 A HA 0.620 4.941 4.320 0.002 0.000 0.294 20 A C -1.195 176.359 177.584 -0.050 0.000 1.010 20 A CA -0.805 51.220 52.037 -0.020 0.000 0.613 20 A CB 0.815 19.811 19.000 -0.006 0.000 1.363 20 A HN 0.100 nan 8.150 nan 0.000 0.463 21 R N 0.822 121.265 120.500 -0.096 0.000 2.483 21 R HA 0.506 4.848 4.340 0.002 0.000 0.303 21 R C -1.290 174.983 176.300 -0.045 0.000 0.987 21 R CA -0.501 55.521 56.100 -0.130 0.000 0.881 21 R CB 2.013 32.138 30.300 -0.293 0.000 1.177 21 R HN 0.803 nan 8.270 nan 0.000 0.451 22 E N 1.885 122.092 120.200 0.011 0.000 2.183 22 E HA 0.279 4.631 4.350 0.002 0.000 0.271 22 E C -0.708 175.916 176.600 0.040 0.000 0.919 22 E CA -0.958 55.455 56.400 0.021 0.000 0.781 22 E CB 1.813 31.532 29.700 0.032 0.000 1.140 22 E HN 0.195 nan 8.360 nan 0.000 0.402 23 T N 3.356 117.924 114.554 0.024 0.000 2.752 23 T HA 0.106 4.458 4.350 0.002 0.000 0.295 23 T C 1.108 175.839 174.700 0.051 0.000 0.923 23 T CA -0.139 61.981 62.100 0.033 0.000 1.112 23 T CB 0.314 69.179 68.868 -0.005 0.000 0.884 23 T HN 0.413 nan 8.240 nan 0.000 0.525 24 L N 2.481 123.760 121.223 0.093 0.000 2.127 24 L HA 0.227 4.569 4.340 0.002 0.000 0.203 24 L C 0.289 177.259 176.870 0.166 0.000 1.080 24 L CA 0.779 55.690 54.840 0.118 0.000 0.768 24 L CB 0.086 42.226 42.059 0.135 0.000 0.924 24 L HN 0.624 nan 8.230 nan 0.000 0.444 25 Y N 0.400 120.722 120.300 0.037 0.000 2.479 25 Y HA 0.430 4.981 4.550 0.002 0.000 0.338 25 Y C -0.837 175.074 175.900 0.020 0.000 1.055 25 Y CA -1.542 56.572 58.100 0.023 0.000 1.023 25 Y CB 1.095 39.569 38.460 0.024 0.000 1.287 25 Y HN 0.013 nan 8.280 nan 0.000 0.447 26 R N 3.893 123.865 120.500 -0.880 0.000 2.494 26 R HA 0.958 5.300 4.340 0.002 0.000 0.305 26 R C -0.685 175.160 176.300 -0.759 0.000 0.959 26 R CA -0.619 55.133 56.100 -0.581 0.000 0.864 26 R CB 1.893 31.996 30.300 -0.329 0.000 1.159 26 R HN 0.852 nan 8.270 nan 0.000 0.446 27 G N 1.329 109.922 108.800 -0.345 0.000 2.706 27 G HA2 0.273 4.235 3.960 0.002 0.000 0.307 27 G HA3 0.273 4.235 3.960 0.002 0.000 0.307 27 G C -0.241 174.553 174.900 -0.176 0.000 1.307 27 G CA -0.814 44.114 45.100 -0.286 0.000 0.790 27 G HN 0.500 nan 8.290 nan 0.000 0.503 28 F N -0.849 119.113 119.950 0.019 0.000 2.365 28 F HA 0.424 4.952 4.527 0.002 0.000 0.300 28 F C 0.587 176.518 175.800 0.218 0.000 1.090 28 F CA -0.262 57.745 58.000 0.012 0.000 1.408 28 F CB -0.383 38.542 39.000 -0.125 0.000 1.060 28 F HN 0.064 nan 8.300 nan 0.000 0.534 29 F N 0.616 120.517 119.950 -0.082 0.000 2.495 29 F HA 0.553 5.081 4.527 0.002 0.000 0.327 29 F C 0.144 175.936 175.800 -0.014 0.000 1.103 29 F CA -1.210 56.776 58.000 -0.024 0.000 0.949 29 F CB 1.735 40.785 39.000 0.083 0.000 1.142 29 F HN -0.280 nan 8.300 nan 0.000 0.457 30 S N 3.037 118.820 115.700 0.137 0.000 2.599 30 S HA 0.578 5.049 4.470 0.002 0.000 0.294 30 S C -1.445 173.282 174.600 0.212 0.000 1.094 30 S CA -0.648 57.649 58.200 0.162 0.000 0.931 30 S CB 2.514 65.748 63.200 0.057 0.000 1.093 30 S HN 0.428 nan 8.310 nan 0.000 0.488 31 L N 2.871 124.259 121.223 0.276 0.000 2.316 31 L HA 0.581 4.922 4.340 0.002 0.000 0.280 31 L C -1.336 175.652 176.870 0.196 0.000 1.006 31 L CA -0.122 54.880 54.840 0.270 0.000 0.836 31 L CB 0.704 42.926 42.059 0.271 0.000 1.221 31 L HN 0.490 nan 8.230 nan 0.000 0.418 32 D N 3.784 124.299 120.400 0.192 0.000 2.340 32 D HA 0.446 5.087 4.640 0.002 0.000 0.243 32 D C -0.939 175.506 176.300 0.242 0.000 0.988 32 D CA -0.187 53.926 54.000 0.189 0.000 0.959 32 D CB 2.647 43.560 40.800 0.187 0.000 1.226 32 D HN 0.489 nan 8.370 nan 0.000 0.509 33 L N 1.611 122.966 121.223 0.220 0.000 2.316 33 L HA 0.368 4.709 4.340 0.002 0.000 0.280 33 L C -1.261 175.801 176.870 0.319 0.000 1.006 33 L CA -0.626 54.363 54.840 0.248 0.000 0.836 33 L CB 0.400 42.553 42.059 0.158 0.000 1.221 33 L HN 0.309 nan 8.230 nan 0.000 0.418 34 Y N 4.602 124.985 120.300 0.139 0.000 2.359 34 Y HA 0.388 4.939 4.550 0.002 0.000 0.334 34 Y C 0.267 176.370 175.900 0.338 0.000 1.058 34 Y CA -0.708 57.507 58.100 0.192 0.000 1.244 34 Y CB 1.051 39.585 38.460 0.124 0.000 1.187 34 Y HN 0.501 nan 8.280 nan 0.000 0.510 35 R N 4.910 125.657 120.500 0.412 0.000 2.393 35 R HA 0.544 4.885 4.340 0.002 0.000 0.315 35 R C -1.449 175.073 176.300 0.370 0.000 0.952 35 R CA -0.541 55.726 56.100 0.277 0.000 0.842 35 R CB 1.047 31.421 30.300 0.124 0.000 1.163 35 R HN 0.636 nan 8.270 nan 0.000 0.450 36 F N -1.423 118.582 119.950 0.092 0.000 2.773 36 F HA 0.625 5.152 4.527 0.001 0.000 0.314 36 F C -1.245 174.596 175.800 0.068 0.000 1.160 36 F CA -1.421 56.629 58.000 0.083 0.000 0.920 36 F CB 1.440 40.517 39.000 0.128 0.000 1.323 36 F HN 0.157 nan 8.300 nan 0.000 0.457 37 R N 0.071 120.637 120.500 0.111 0.000 2.837 37 R HA 0.690 5.031 4.340 0.002 0.000 0.271 37 R C -1.765 174.608 176.300 0.122 0.000 0.993 37 R CA -1.227 54.839 56.100 -0.056 0.000 0.931 37 R CB 2.452 32.694 30.300 -0.097 0.000 1.206 37 R HN 1.028 nan 8.270 nan 0.000 0.474 38 H N -1.652 117.408 119.070 -0.015 0.000 3.042 38 H HA 0.395 4.952 4.556 0.002 0.000 0.346 38 H C -1.139 174.053 175.328 -0.227 0.000 1.294 38 H CA -1.190 54.811 56.048 -0.078 0.000 1.141 38 H CB 0.861 30.629 29.762 0.010 0.000 1.872 38 H HN 0.298 nan 8.280 nan 0.000 0.541 39 R N 1.080 121.409 120.500 -0.286 0.000 2.643 39 R HA 0.336 4.678 4.340 0.002 0.000 0.270 39 R C -0.307 175.695 176.300 -0.498 0.000 1.061 39 R CA -0.441 55.362 56.100 -0.495 0.000 1.107 39 R CB 0.576 30.391 30.300 -0.809 0.000 0.999 39 R HN 0.451 nan 8.270 nan 0.000 0.460 40 L N 1.712 122.753 121.223 -0.304 0.000 2.358 40 L HA 0.281 4.622 4.340 0.002 0.000 0.268 40 L C 0.982 177.840 176.870 -0.019 0.000 1.032 40 L CA -0.598 54.158 54.840 -0.139 0.000 0.805 40 L CB 0.661 42.718 42.059 -0.004 0.000 1.253 40 L HN 0.588 nan 8.230 nan 0.000 0.452 41 F N 0.383 120.524 119.950 0.318 0.000 2.333 41 F HA -0.172 4.356 4.527 0.002 0.000 0.300 41 F C 2.015 177.942 175.800 0.212 0.000 1.083 41 F CA 0.780 58.985 58.000 0.341 0.000 1.395 41 F CB -0.337 38.795 39.000 0.220 0.000 1.056 41 F HN 0.670 nan 8.300 nan 0.000 0.529 42 N N 0.126 119.001 118.700 0.293 0.000 2.515 42 N HA 0.098 4.839 4.740 0.002 0.000 0.191 42 N C 1.452 177.045 175.510 0.139 0.000 1.182 42 N CA 0.877 54.038 53.050 0.186 0.000 0.879 42 N CB -0.250 38.319 38.487 0.135 0.000 0.984 42 N HN 0.292 nan 8.380 nan 0.000 0.453 43 G N -1.269 107.623 108.800 0.154 0.000 2.176 43 G HA2 -0.312 3.649 3.960 0.002 0.000 0.253 43 G HA3 -0.312 3.649 3.960 0.002 0.000 0.253 43 G C -0.088 174.831 174.900 0.033 0.000 0.979 43 G CA 0.389 45.554 45.100 0.107 0.000 0.641 43 G HN 0.524 nan 8.290 nan 0.000 0.530 44 Q N -0.552 119.254 119.800 0.011 0.000 2.199 44 Q HA 0.811 5.153 4.340 0.002 0.000 0.205 44 Q C 0.554 176.497 176.000 -0.094 0.000 1.001 44 Q CA -0.602 55.182 55.803 -0.031 0.000 1.019 44 Q CB 0.723 29.453 28.738 -0.014 0.000 1.132 44 Q HN 0.444 nan 8.270 nan 0.000 0.530 45 M N 0.694 120.224 119.600 -0.117 0.000 2.383 45 M HA 0.338 4.819 4.480 0.002 0.000 0.325 45 M C -0.281 175.900 176.300 -0.199 0.000 1.092 45 M CA -0.762 54.433 55.300 -0.175 0.000 0.961 45 M CB 2.002 34.509 32.600 -0.155 0.000 1.672 45 M HN 0.682 nan 8.290 nan 0.000 0.438 46 S N 0.440 115.967 115.700 -0.288 0.000 2.617 46 S HA 0.339 4.811 4.470 0.002 0.000 0.259 46 S C -0.246 174.236 174.600 -0.197 0.000 1.301 46 S CA -0.343 57.703 58.200 -0.258 0.000 0.984 46 S CB 0.476 63.346 63.200 -0.550 0.000 0.954 46 S HN 0.667 nan 8.310 nan 0.000 0.572 47 H N 0.105 119.051 119.070 -0.208 0.000 2.505 47 H HA 0.409 4.967 4.556 0.003 0.000 0.358 47 H C 0.289 175.494 175.328 -0.206 0.000 1.304 47 H CA -0.504 55.448 56.048 -0.160 0.000 1.393 47 H CB 0.268 29.958 29.762 -0.119 0.000 1.591 47 H HN 0.840 nan 8.280 nan 0.000 0.595 48 E N 0.862 121.040 120.200 -0.036 0.000 2.414 48 E HA 0.185 4.536 4.350 0.002 0.000 0.263 48 E C -0.856 175.623 176.600 -0.202 0.000 1.000 48 E CA -0.241 56.079 56.400 -0.134 0.000 0.914 48 E CB 0.559 30.214 29.700 -0.075 0.000 0.948 48 E HN 0.290 nan 8.360 nan 0.000 0.444 49 V N 4.704 124.361 119.914 -0.428 0.000 2.680 49 V HA 0.618 4.740 4.120 0.002 0.000 0.309 49 V C -1.192 174.645 176.094 -0.429 0.000 1.052 49 V CA -0.697 61.324 62.300 -0.465 0.000 0.908 49 V CB 1.695 33.141 31.823 -0.627 0.000 1.001 49 V HN 0.759 nan 8.190 nan 0.000 0.431 50 R N 4.241 124.667 120.500 -0.124 0.000 2.561 50 R HA 0.799 5.140 4.340 0.002 0.000 0.297 50 R C -1.295 175.101 176.300 0.160 0.000 0.969 50 R CA -0.796 55.342 56.100 0.063 0.000 0.879 50 R CB 2.200 32.528 30.300 0.047 0.000 1.178 50 R HN 0.653 nan 8.270 nan 0.000 0.445 51 R N 0.991 121.655 120.500 0.274 0.000 2.621 51 R HA 0.248 4.590 4.340 0.002 0.000 0.284 51 R C -1.151 175.242 176.300 0.155 0.000 0.998 51 R CA -0.704 55.517 56.100 0.202 0.000 0.895 51 R CB 1.706 32.136 30.300 0.217 0.000 1.195 51 R HN 0.572 nan 8.270 nan 0.000 0.450 52 E N 3.655 123.915 120.200 0.100 0.000 2.167 52 E HA 0.343 4.694 4.350 0.002 0.000 0.284 52 E C -0.189 176.449 176.600 0.064 0.000 1.016 52 E CA -0.423 56.038 56.400 0.102 0.000 0.817 52 E CB 1.216 30.965 29.700 0.082 0.000 1.080 52 E HN 0.191 nan 8.360 nan 0.000 0.397 53 I N 3.144 123.763 120.570 0.082 0.000 2.465 53 I HA 0.213 4.384 4.170 0.002 0.000 0.291 53 I C -0.443 175.768 176.117 0.157 0.000 1.014 53 I CA -1.008 60.307 61.300 0.025 0.000 1.093 53 I CB 0.846 38.706 38.000 -0.233 0.000 1.267 53 I HN 0.483 nan 8.210 nan 0.000 0.431 54 F N 6.265 126.192 119.950 -0.038 0.000 2.438 54 F HA 0.286 4.814 4.527 0.002 0.000 0.360 54 F C 0.589 176.344 175.800 -0.075 0.000 1.118 54 F CA -0.245 57.731 58.000 -0.040 0.000 1.164 54 F CB 0.351 39.314 39.000 -0.061 0.000 1.131 54 F HN 0.347 nan 8.300 nan 0.000 0.527 55 E N 6.789 126.787 120.200 -0.337 0.000 2.109 55 E HA 0.196 4.548 4.350 0.002 0.000 0.278 55 E C 0.372 176.520 176.600 -0.754 0.000 0.954 55 E CA -0.214 55.951 56.400 -0.391 0.000 0.779 55 E CB 1.390 31.008 29.700 -0.136 0.000 1.093 55 E HN 0.713 nan 8.360 nan 0.000 0.401 56 R N 2.221 122.182 120.500 -0.897 0.000 2.527 56 R HA 0.181 4.522 4.340 0.002 0.000 0.402 56 R C 0.458 176.309 176.300 -0.747 0.000 0.933 56 R CA 0.570 55.946 56.100 -1.206 0.000 1.171 56 R CB 0.209 29.449 30.300 -1.768 0.000 1.612 56 R HN 0.694 nan 8.270 nan 0.000 0.546 57 G N 0.857 109.289 108.800 -0.615 0.000 2.632 57 G HA2 -0.226 3.735 3.960 0.002 0.000 0.224 57 G HA3 -0.226 3.735 3.960 0.002 0.000 0.224 57 G C -1.260 173.092 174.900 -0.912 0.000 1.341 57 G CA -0.281 44.471 45.100 -0.580 0.000 0.880 57 G HN 0.436 nan 8.290 nan 0.000 0.566 58 H N -0.616 118.385 119.070 -0.114 0.000 2.928 58 H HA 0.760 5.317 4.556 0.002 0.000 0.371 58 H C 0.454 175.727 175.328 -0.092 0.000 1.186 58 H CA 0.087 56.063 56.048 -0.120 0.000 1.134 58 H CB 1.637 31.333 29.762 -0.109 0.000 1.824 58 H HN 1.315 nan 8.280 nan 0.000 0.554 59 A N 0.711 123.536 122.820 0.009 0.000 2.350 59 A HA 0.811 5.133 4.320 0.002 0.000 0.318 59 A C -0.763 176.809 177.584 -0.020 0.000 1.132 59 A CA -0.361 51.669 52.037 -0.011 0.000 0.811 59 A CB 1.380 20.367 19.000 -0.022 0.000 1.313 59 A HN 0.738 nan 8.150 nan 0.000 0.454 60 A N 0.310 123.128 122.820 -0.002 0.000 2.318 60 A HA 0.676 4.998 4.320 0.002 0.000 0.324 60 A C -0.911 176.683 177.584 0.018 0.000 1.170 60 A CA -0.440 51.597 52.037 -0.000 0.000 0.810 60 A CB 0.973 19.977 19.000 0.006 0.000 1.198 60 A HN 1.159 nan 8.150 nan 0.000 0.484 61 V N 2.779 122.708 119.914 0.026 0.000 2.540 61 V HA 0.563 4.684 4.120 0.002 0.000 0.302 61 V C -0.806 175.317 176.094 0.049 0.000 1.035 61 V CA -0.487 61.846 62.300 0.055 0.000 0.873 61 V CB 1.541 33.423 31.823 0.098 0.000 0.992 61 V HN 0.846 nan 8.190 nan 0.000 0.428 62 L N 5.378 126.638 121.223 0.062 0.000 2.356 62 L HA 0.694 5.035 4.340 0.002 0.000 0.277 62 L C -0.984 175.941 176.870 0.092 0.000 0.996 62 L CA -0.506 54.374 54.840 0.066 0.000 0.822 62 L CB 1.651 43.749 42.059 0.066 0.000 1.256 62 L HN 0.654 nan 8.230 nan 0.000 0.413 63 L N 7.969 129.252 121.223 0.100 0.000 2.270 63 L HA 0.634 4.975 4.340 0.002 0.000 0.286 63 L C -2.406 174.588 176.870 0.207 0.000 1.059 63 L CA -1.783 53.141 54.840 0.140 0.000 0.839 63 L CB 0.692 42.822 42.059 0.118 0.000 1.221 63 L HN 0.439 nan 8.230 nan 0.000 0.431 64 P HA 0.163 nan 4.420 nan 0.000 0.277 64 P C -1.463 176.038 177.300 0.336 0.000 1.354 64 P CA 0.166 63.400 63.100 0.223 0.000 0.891 64 P CB 0.049 31.845 31.700 0.159 0.000 1.058 65 F N 3.722 123.788 119.950 0.194 0.000 2.467 65 F HA 0.383 4.911 4.527 0.002 0.000 0.336 65 F C -0.372 175.557 175.800 0.215 0.000 1.123 65 F CA -1.441 56.698 58.000 0.232 0.000 0.964 65 F CB 1.226 40.427 39.000 0.335 0.000 1.136 65 F HN 0.093 nan 8.300 nan 0.000 0.447 66 D N 8.768 129.030 120.400 -0.230 0.000 2.443 66 D HA 0.271 4.912 4.640 0.002 0.000 0.221 66 D C -1.891 173.953 176.300 -0.760 0.000 1.097 66 D CA -2.279 51.523 54.000 -0.329 0.000 0.865 66 D CB 1.896 42.626 40.800 -0.117 0.000 1.034 66 D HN 0.294 nan 8.370 nan 0.000 0.511 67 P HA -0.106 nan 4.420 nan 0.000 0.221 67 P C 1.477 178.647 177.300 -0.216 0.000 1.150 67 P CA 0.309 62.996 63.100 -0.688 0.000 0.800 67 P CB 0.761 32.366 31.700 -0.158 0.000 0.787 68 V N 0.825 120.652 119.914 -0.143 0.000 2.346 68 V HA -0.065 4.056 4.120 0.002 0.000 0.244 68 V C 2.568 178.637 176.094 -0.041 0.000 1.037 68 V CA 1.686 63.953 62.300 -0.056 0.000 1.029 68 V CB -1.003 30.796 31.823 -0.041 0.000 0.663 68 V HN 0.047 nan 8.190 nan 0.000 0.454 69 R N -0.244 120.221 120.500 -0.058 0.000 2.310 69 R HA 0.058 4.400 4.340 0.002 0.000 0.202 69 R C 0.549 176.851 176.300 0.004 0.000 0.933 69 R CA 0.439 56.526 56.100 -0.020 0.000 1.054 69 R CB -0.144 30.146 30.300 -0.016 0.000 0.985 69 R HN 0.482 nan 8.270 nan 0.000 0.489 70 D N 1.742 122.135 120.400 -0.010 0.000 2.697 70 D HA -0.179 4.462 4.640 0.002 0.000 0.238 70 D C -1.042 175.356 176.300 0.164 0.000 1.152 70 D CA 1.037 55.107 54.000 0.118 0.000 0.666 70 D CB -0.704 40.176 40.800 0.133 0.000 1.037 70 D HN 0.412 nan 8.370 nan 0.000 0.423 71 E N -1.276 119.009 120.200 0.142 0.000 2.378 71 E HA 0.741 5.092 4.350 0.002 0.000 0.265 71 E C -0.667 176.095 176.600 0.269 0.000 0.932 71 E CA -1.272 55.224 56.400 0.161 0.000 0.795 71 E CB 2.319 32.071 29.700 0.086 0.000 1.296 71 E HN -0.032 nan 8.360 nan 0.000 0.438 72 V N 1.358 121.406 119.914 0.223 0.000 2.789 72 V HA 0.284 4.406 4.120 0.002 0.000 0.311 72 V C -0.909 175.301 176.094 0.194 0.000 1.073 72 V CA -0.786 61.663 62.300 0.249 0.000 0.921 72 V CB 2.194 34.150 31.823 0.222 0.000 1.009 72 V HN 0.399 nan 8.190 nan 0.000 0.426 73 V N 6.374 126.402 119.914 0.190 0.000 2.328 73 V HA 0.477 4.598 4.120 0.002 0.000 0.278 73 V C -0.011 176.192 176.094 0.182 0.000 1.021 73 V CA -0.323 62.079 62.300 0.169 0.000 0.838 73 V CB 1.102 33.006 31.823 0.135 0.000 0.999 73 V HN 0.593 nan 8.190 nan 0.000 0.447 74 L N 4.894 126.245 121.223 0.213 0.000 2.400 74 L HA 0.674 5.015 4.340 0.002 0.000 0.264 74 L C -0.719 176.290 176.870 0.233 0.000 1.061 74 L CA -0.821 54.146 54.840 0.212 0.000 0.799 74 L CB 1.582 43.772 42.059 0.218 0.000 1.240 74 L HN 0.384 nan 8.230 nan 0.000 0.461 75 I N 0.410 121.102 120.570 0.203 0.000 2.533 75 I HA 0.239 4.411 4.170 0.002 0.000 0.290 75 I C -0.369 175.874 176.117 0.209 0.000 1.056 75 I CA -0.100 61.328 61.300 0.214 0.000 1.057 75 I CB 2.043 40.132 38.000 0.148 0.000 1.240 75 I HN 0.508 nan 8.210 nan 0.000 0.423 76 E N 6.450 126.823 120.200 0.289 0.000 2.175 76 E HA 0.586 4.937 4.350 0.002 0.000 0.278 76 E C -1.189 175.571 176.600 0.266 0.000 0.969 76 E CA -0.408 56.147 56.400 0.259 0.000 0.796 76 E CB 1.243 31.180 29.700 0.394 0.000 1.104 76 E HN 0.611 nan 8.360 nan 0.000 0.395 77 Q N 4.041 123.988 119.800 0.246 0.000 2.527 77 Q HA 0.299 4.641 4.340 0.002 0.000 0.280 77 Q C -1.610 174.375 176.000 -0.025 0.000 0.977 77 Q CA -0.732 55.170 55.803 0.165 0.000 0.837 77 Q CB 1.623 30.415 28.738 0.091 0.000 1.454 77 Q HN 0.759 nan 8.270 nan 0.000 0.387 78 I N 2.579 122.948 120.570 -0.334 0.000 2.441 78 I HA 0.331 4.502 4.170 0.002 0.000 0.287 78 I C -0.843 175.077 176.117 -0.329 0.000 1.049 78 I CA -0.298 60.562 61.300 -0.732 0.000 1.381 78 I CB 0.253 37.542 38.000 -1.185 0.000 1.409 78 I HN 0.510 nan 8.210 nan 0.000 0.523 79 R N 7.468 127.819 120.500 -0.249 0.000 2.415 79 R HA 0.193 4.535 4.340 0.002 0.000 0.292 79 R C 0.472 176.720 176.300 -0.087 0.000 1.295 79 R CA -0.563 55.474 56.100 -0.107 0.000 1.137 79 R CB 0.980 31.260 30.300 -0.034 0.000 1.135 79 R HN 0.722 nan 8.270 nan 0.000 0.560 80 I N 2.434 122.945 120.570 -0.097 0.000 2.335 80 I HA -0.262 3.910 4.170 0.002 0.000 0.251 80 I C 1.875 178.002 176.117 0.017 0.000 1.129 80 I CA 1.689 62.954 61.300 -0.059 0.000 1.402 80 I CB 0.151 38.089 38.000 -0.104 0.000 1.069 80 I HN 0.669 nan 8.210 nan 0.000 0.424 81 A N -0.022 122.808 122.820 0.016 0.000 2.067 81 A HA 0.023 4.345 4.320 0.002 0.000 0.219 81 A C 2.350 179.964 177.584 0.050 0.000 1.158 81 A CA 1.335 53.390 52.037 0.030 0.000 0.661 81 A CB -0.926 18.090 19.000 0.026 0.000 0.801 81 A HN 0.476 nan 8.150 nan 0.000 0.452 82 A N -2.068 120.783 122.820 0.052 0.000 2.208 82 A HA 0.135 4.456 4.320 0.002 0.000 0.209 82 A C 1.739 179.362 177.584 0.066 0.000 1.161 82 A CA 0.807 52.870 52.037 0.044 0.000 0.782 82 A CB -0.646 18.368 19.000 0.024 0.000 0.816 82 A HN 0.621 nan 8.150 nan 0.000 0.477 83 Y N 1.325 121.607 120.300 -0.030 0.000 2.053 83 Y HA -0.279 4.272 4.550 0.002 0.000 0.277 83 Y C 1.741 177.635 175.900 -0.010 0.000 1.159 83 Y CA 2.389 60.477 58.100 -0.020 0.000 1.125 83 Y CB 0.004 38.446 38.460 -0.030 0.000 0.969 83 Y HN 0.374 nan 8.280 nan 0.000 0.492 84 D N -1.165 119.355 120.400 0.200 0.000 2.309 84 D HA -0.107 4.534 4.640 0.002 0.000 0.212 84 D C 1.544 177.843 176.300 -0.000 0.000 0.968 84 D CA 1.744 55.804 54.000 0.102 0.000 0.882 84 D CB -0.271 40.594 40.800 0.107 0.000 0.918 84 D HN 0.537 nan 8.370 nan 0.000 0.503 85 T N -3.545 111.000 114.554 -0.015 0.000 3.170 85 T HA 0.327 4.678 4.350 0.002 0.000 0.288 85 T C 0.310 174.983 174.700 -0.044 0.000 0.992 85 T CA -0.492 61.591 62.100 -0.027 0.000 0.909 85 T CB 0.519 69.382 68.868 -0.009 0.000 1.133 85 T HN -0.229 nan 8.240 nan 0.000 0.530 86 S N 0.542 116.197 115.700 -0.074 0.000 2.569 86 S HA 0.430 4.902 4.470 0.002 0.000 0.280 86 S C 0.587 175.116 174.600 -0.117 0.000 1.111 86 S CA -0.834 57.322 58.200 -0.074 0.000 0.887 86 S CB 2.676 65.851 63.200 -0.043 0.000 1.095 86 S HN 0.350 nan 8.310 nan 0.000 0.476 87 E N 0.940 121.088 120.200 -0.086 0.000 2.106 87 E HA -0.061 4.291 4.350 0.002 0.000 0.192 87 E C -0.296 176.258 176.600 -0.076 0.000 0.984 87 E CA 0.990 57.337 56.400 -0.089 0.000 0.806 87 E CB 0.276 29.937 29.700 -0.064 0.000 0.750 87 E HN 0.619 nan 8.360 nan 0.000 0.458 88 T N 0.505 115.044 114.554 -0.025 0.000 2.912 88 T HA 0.220 4.571 4.350 0.002 0.000 0.299 88 T C -2.338 172.430 174.700 0.114 0.000 1.052 88 T CA -1.263 60.886 62.100 0.083 0.000 0.996 88 T CB 1.969 70.928 68.868 0.151 0.000 1.070 88 T HN -0.044 nan 8.240 nan 0.000 0.465 89 P HA 0.056 nan 4.420 nan 0.000 0.245 89 P C -0.338 176.943 177.300 -0.031 0.000 1.212 89 P CA 0.031 63.159 63.100 0.047 0.000 0.774 89 P CB 0.400 32.117 31.700 0.029 0.000 0.999 90 W N 1.115 122.425 121.300 0.016 0.000 2.342 90 W HA 0.293 4.954 4.660 0.002 0.000 0.310 90 W C -0.410 176.093 176.519 -0.026 0.000 1.128 90 W CA -0.172 57.176 57.345 0.006 0.000 1.322 90 W CB 1.001 30.463 29.460 0.004 0.000 1.251 90 W HN -0.169 nan 8.180 nan 0.000 0.439 91 L N 3.376 124.683 121.223 0.141 0.000 2.334 91 L HA 0.443 4.785 4.340 0.002 0.000 0.270 91 L C -0.208 176.692 176.870 0.050 0.000 1.018 91 L CA -1.038 53.840 54.840 0.064 0.000 0.811 91 L CB 0.633 42.716 42.059 0.039 0.000 1.271 91 L HN 0.072 nan 8.230 nan 0.000 0.443 92 L N 1.951 123.170 121.223 -0.006 0.000 2.257 92 L HA 0.480 4.821 4.340 0.002 0.000 0.290 92 L C 0.015 176.914 176.870 0.049 0.000 1.044 92 L CA 0.206 55.037 54.840 -0.016 0.000 0.810 92 L CB 0.473 42.477 42.059 -0.091 0.000 1.193 92 L HN 0.649 nan 8.230 nan 0.000 0.425 93 E N 2.681 122.930 120.200 0.082 0.000 2.428 93 E HA 0.574 4.925 4.350 0.002 0.000 0.259 93 E C -0.825 175.843 176.600 0.113 0.000 0.930 93 E CA -1.085 55.372 56.400 0.095 0.000 0.823 93 E CB 1.748 31.502 29.700 0.089 0.000 1.403 93 E HN 0.305 nan 8.360 nan 0.000 0.415 94 M N 0.975 120.641 119.600 0.111 0.000 2.368 94 M HA 0.299 4.780 4.480 0.002 0.000 0.311 94 M C -0.084 176.278 176.300 0.103 0.000 1.168 94 M CA -0.806 54.562 55.300 0.114 0.000 1.044 94 M CB 1.057 33.724 32.600 0.113 0.000 1.506 94 M HN 0.253 nan 8.290 nan 0.000 0.475 95 V N 1.729 121.701 119.914 0.098 0.000 2.572 95 V HA 0.477 4.598 4.120 0.002 0.000 0.291 95 V C 0.315 176.453 176.094 0.074 0.000 1.039 95 V CA -0.026 62.323 62.300 0.083 0.000 1.055 95 V CB 0.545 32.414 31.823 0.077 0.000 0.969 95 V HN 0.971 nan 8.190 nan 0.000 0.482 96 A N 3.841 126.699 122.820 0.064 0.000 2.612 96 A HA 0.970 5.291 4.320 0.002 0.000 0.293 96 A C -0.308 177.302 177.584 0.044 0.000 1.075 96 A CA -0.019 52.052 52.037 0.056 0.000 0.680 96 A CB 2.103 21.143 19.000 0.066 0.000 1.279 96 A HN 1.348 nan 8.150 nan 0.000 0.411 97 G N -0.159 108.662 108.800 0.035 0.000 2.646 97 G HA2 0.570 4.531 3.960 0.002 0.000 0.291 97 G HA3 0.570 4.531 3.960 0.002 0.000 0.291 97 G C -0.834 174.080 174.900 0.023 0.000 1.445 97 G CA -0.496 44.621 45.100 0.028 0.000 0.814 97 G HN 1.022 nan 8.290 nan 0.000 0.495 98 M N 1.155 120.769 119.600 0.023 0.000 2.238 98 M HA 0.461 4.942 4.480 0.002 0.000 0.347 98 M C -0.342 175.970 176.300 0.019 0.000 1.173 98 M CA -0.239 55.075 55.300 0.022 0.000 1.147 98 M CB 0.349 32.968 32.600 0.032 0.000 1.547 98 M HN 0.346 nan 8.290 nan 0.000 0.455 99 I N 4.296 124.880 120.570 0.024 0.000 2.371 99 I HA 0.157 4.328 4.170 0.002 0.000 0.290 99 I C -0.171 175.962 176.117 0.027 0.000 1.028 99 I CA -0.242 61.072 61.300 0.024 0.000 1.345 99 I CB 0.980 38.998 38.000 0.029 0.000 1.407 99 I HN 0.717 nan 8.210 nan 0.000 0.501 100 E N 4.599 124.810 120.200 0.018 0.000 2.232 100 E HA 0.203 4.554 4.350 0.002 0.000 0.265 100 E C -0.321 176.287 176.600 0.014 0.000 1.001 100 E CA -0.846 55.563 56.400 0.016 0.000 0.870 100 E CB 0.989 30.695 29.700 0.009 0.000 1.175 100 E HN 0.469 nan 8.360 nan 0.000 0.407 101 E N 0.705 120.913 120.200 0.014 0.000 2.529 101 E HA -0.084 4.267 4.350 0.002 0.000 0.259 101 E C 0.432 177.036 176.600 0.005 0.000 0.966 101 E CA 1.115 57.521 56.400 0.010 0.000 0.937 101 E CB 0.131 29.836 29.700 0.009 0.000 0.923 101 E HN 0.742 nan 8.360 nan 0.000 0.468 102 G N 3.871 112.673 108.800 0.003 0.000 2.184 102 G HA2 -0.295 3.666 3.960 0.002 0.000 0.264 102 G HA3 -0.295 3.666 3.960 0.002 0.000 0.264 102 G C -0.083 174.817 174.900 0.000 0.000 0.975 102 G CA 0.606 45.706 45.100 0.001 0.000 0.642 102 G HN 0.610 nan 8.290 nan 0.000 0.536 103 E N 0.756 120.957 120.200 0.002 0.000 2.204 103 E HA 0.538 4.889 4.350 0.002 0.000 0.276 103 E C 0.467 177.066 176.600 -0.001 0.000 0.974 103 E CA 0.004 56.404 56.400 0.001 0.000 0.815 103 E CB 1.515 31.217 29.700 0.004 0.000 1.119 103 E HN 0.430 nan 8.360 nan 0.000 0.393 104 S N 0.700 116.399 115.700 -0.002 0.000 2.672 104 S HA 0.164 4.635 4.470 0.002 0.000 0.276 104 S C 1.163 175.760 174.600 -0.004 0.000 1.207 104 S CA -0.838 57.359 58.200 -0.005 0.000 1.002 104 S CB 1.352 64.550 63.200 -0.004 0.000 0.998 104 S HN 0.295 nan 8.310 nan 0.000 0.542 105 V N 1.252 121.160 119.914 -0.009 0.000 2.407 105 V HA -0.157 3.965 4.120 0.002 0.000 0.248 105 V C 2.751 178.845 176.094 -0.001 0.000 1.055 105 V CA 2.370 64.665 62.300 -0.009 0.000 1.049 105 V CB -1.235 30.577 31.823 -0.018 0.000 0.662 105 V HN 1.054 nan 8.190 nan 0.000 0.455 106 E N 0.042 120.242 120.200 0.000 0.000 2.072 106 E HA -0.250 4.101 4.350 0.002 0.000 0.191 106 E C 1.816 178.420 176.600 0.007 0.000 0.985 106 E CA 1.449 57.853 56.400 0.006 0.000 0.801 106 E CB -0.072 29.633 29.700 0.008 0.000 0.750 106 E HN 0.595 nan 8.360 nan 0.000 0.452 107 D N 0.058 120.461 120.400 0.004 0.000 2.144 107 D HA -0.129 4.512 4.640 0.002 0.000 0.199 107 D C 2.040 178.344 176.300 0.006 0.000 0.984 107 D CA 0.895 54.897 54.000 0.004 0.000 0.834 107 D CB -0.023 40.779 40.800 0.002 0.000 0.955 107 D HN 0.135 nan 8.370 nan 0.000 0.465 108 V N 1.425 121.343 119.914 0.007 0.000 2.323 108 V HA -0.172 3.949 4.120 0.002 0.000 0.244 108 V C 2.571 178.673 176.094 0.015 0.000 1.041 108 V CA 1.609 63.915 62.300 0.010 0.000 1.025 108 V CB -0.784 31.045 31.823 0.010 0.000 0.656 108 V HN 0.156 nan 8.190 nan 0.000 0.451 109 A N 0.157 122.987 122.820 0.016 0.000 1.883 109 A HA -0.260 4.061 4.320 0.002 0.000 0.217 109 A C 2.382 179.980 177.584 0.023 0.000 1.186 109 A CA 2.085 54.136 52.037 0.023 0.000 0.624 109 A CB -0.524 18.491 19.000 0.024 0.000 0.822 109 A HN 0.506 nan 8.150 nan 0.000 0.444 110 R N -1.244 119.266 120.500 0.016 0.000 2.081 110 R HA -0.090 4.251 4.340 0.002 0.000 0.235 110 R C 2.562 178.868 176.300 0.011 0.000 1.131 110 R CA 1.493 57.600 56.100 0.011 0.000 0.960 110 R CB -0.292 30.010 30.300 0.005 0.000 0.856 110 R HN 0.577 nan 8.270 nan 0.000 0.436 111 R N 0.830 121.337 120.500 0.011 0.000 2.092 111 R HA -0.114 4.227 4.340 0.002 0.000 0.231 111 R C 1.644 177.952 176.300 0.014 0.000 1.119 111 R CA 1.251 57.356 56.100 0.010 0.000 0.970 111 R CB 0.127 30.431 30.300 0.007 0.000 0.864 111 R HN 0.124 nan 8.270 nan 0.000 0.440 112 E N 0.300 120.511 120.200 0.019 0.000 2.152 112 E HA -0.111 4.240 4.350 0.002 0.000 0.192 112 E C 1.798 178.417 176.600 0.032 0.000 0.983 112 E CA 1.048 57.464 56.400 0.026 0.000 0.818 112 E CB -0.092 29.627 29.700 0.030 0.000 0.758 112 E HN 0.436 nan 8.360 nan 0.000 0.467 113 A N 1.248 124.087 122.820 0.031 0.000 1.902 113 A HA -0.146 4.175 4.320 0.002 0.000 0.217 113 A C 2.301 179.903 177.584 0.029 0.000 1.181 113 A CA 1.035 53.094 52.037 0.036 0.000 0.623 113 A CB -0.553 18.466 19.000 0.032 0.000 0.818 113 A HN 0.152 nan 8.150 nan 0.000 0.443 114 I N 0.217 120.799 120.570 0.020 0.000 2.133 114 I HA -0.261 3.910 4.170 0.002 0.000 0.238 114 I C 2.570 178.697 176.117 0.018 0.000 1.074 114 I CA 1.835 63.144 61.300 0.015 0.000 1.342 114 I CB -0.581 37.424 38.000 0.009 0.000 1.053 114 I HN 0.597 nan 8.210 nan 0.000 0.404 115 E N 0.881 121.092 120.200 0.018 0.000 2.427 115 E HA -0.138 4.213 4.350 0.002 0.000 0.196 115 E C 1.494 178.109 176.600 0.025 0.000 1.028 115 E CA 0.728 57.139 56.400 0.018 0.000 0.864 115 E CB -0.107 29.601 29.700 0.013 0.000 0.813 115 E HN 0.599 nan 8.360 nan 0.000 0.514 116 E N 0.524 120.744 120.200 0.033 0.000 2.162 116 E HA 0.126 4.477 4.350 0.002 0.000 0.193 116 E C 1.414 178.044 176.600 0.049 0.000 0.953 116 E CA 0.703 57.129 56.400 0.044 0.000 0.849 116 E CB 0.422 30.153 29.700 0.052 0.000 0.810 116 E HN 0.305 nan 8.360 nan 0.000 0.470 117 A N 0.053 122.901 122.820 0.047 0.000 2.508 117 A HA 0.427 4.749 4.320 0.002 0.000 0.250 117 A C 1.293 178.898 177.584 0.035 0.000 1.208 117 A CA 0.449 52.516 52.037 0.049 0.000 0.960 117 A CB 0.457 19.496 19.000 0.065 0.000 1.099 117 A HN 0.228 nan 8.150 nan 0.000 0.542 118 G N -0.018 108.798 108.800 0.027 0.000 2.249 118 G HA2 -0.232 3.730 3.960 0.002 0.000 0.273 118 G HA3 -0.232 3.730 3.960 0.002 0.000 0.273 118 G C -0.027 174.883 174.900 0.016 0.000 1.036 118 G CA 0.809 45.920 45.100 0.018 0.000 0.824 118 G HN 0.521 nan 8.290 nan 0.000 0.504 119 L N -0.509 120.726 121.223 0.020 0.000 2.331 119 L HA 0.672 5.014 4.340 0.002 0.000 0.275 119 L C 0.677 177.551 176.870 0.006 0.000 1.022 119 L CA -1.168 53.681 54.840 0.015 0.000 0.812 119 L CB 1.796 43.872 42.059 0.028 0.000 1.257 119 L HN 0.011 nan 8.230 nan 0.000 0.435 120 I N 2.740 123.306 120.570 -0.007 0.000 2.359 120 I HA 0.226 4.398 4.170 0.002 0.000 0.284 120 I C -0.275 175.823 176.117 -0.031 0.000 1.018 120 I CA -0.682 60.608 61.300 -0.016 0.000 1.173 120 I CB 1.699 39.687 38.000 -0.021 0.000 1.326 120 I HN 0.229 nan 8.210 nan 0.000 0.462 121 V N 7.710 127.606 119.914 -0.028 0.000 2.637 121 V HA 0.086 4.208 4.120 0.002 0.000 0.296 121 V C 0.794 176.838 176.094 -0.084 0.000 1.046 121 V CA 0.111 62.382 62.300 -0.049 0.000 1.066 121 V CB 0.960 32.770 31.823 -0.022 0.000 0.968 121 V HN 0.752 nan 8.190 nan 0.000 0.483 122 K N 3.544 123.855 120.400 -0.148 0.000 3.860 122 K HA 0.392 4.713 4.320 0.002 0.000 0.165 122 K C 0.322 176.798 176.600 -0.207 0.000 1.146 122 K CA -0.604 55.574 56.287 -0.183 0.000 1.673 122 K CB 0.126 32.477 32.500 -0.247 0.000 2.306 122 K HN 0.436 nan 8.250 nan 0.000 0.504 123 R N 1.705 121.994 120.500 -0.353 0.000 2.543 123 R HA 0.093 4.434 4.340 0.002 0.000 0.277 123 R C -0.184 176.017 176.300 -0.165 0.000 1.074 123 R CA 0.157 56.091 56.100 -0.278 0.000 1.076 123 R CB 0.710 30.765 30.300 -0.409 0.000 0.993 123 R HN 0.564 nan 8.270 nan 0.000 0.459 124 T N -0.668 113.928 114.554 0.071 0.000 2.942 124 T HA 0.598 4.950 4.350 0.002 0.000 0.289 124 T C -0.639 174.239 174.700 0.296 0.000 1.044 124 T CA -1.086 61.124 62.100 0.184 0.000 1.023 124 T CB 2.144 71.066 68.868 0.089 0.000 1.123 124 T HN 0.474 nan 8.240 nan 0.000 0.512 125 K N 1.417 121.965 120.400 0.248 0.000 2.571 125 K HA 0.436 4.757 4.320 0.002 0.000 0.252 125 K C -3.039 173.551 176.600 -0.017 0.000 0.956 125 K CA -1.864 54.511 56.287 0.146 0.000 0.822 125 K CB 2.050 34.660 32.500 0.183 0.000 1.286 125 K HN 0.419 nan 8.250 nan 0.000 0.439 126 P HA -0.019 nan 4.420 nan 0.000 0.268 126 P C -0.183 176.957 177.300 -0.267 0.000 1.204 126 P CA -0.270 62.759 63.100 -0.117 0.000 0.768 126 P CB 1.509 33.170 31.700 -0.065 0.000 0.842 127 V N 3.911 123.596 119.914 -0.380 0.000 2.735 127 V HA 0.299 4.420 4.120 0.002 0.000 0.234 127 V C 0.972 176.811 176.094 -0.426 0.000 1.121 127 V CA 0.662 62.529 62.300 -0.722 0.000 1.160 127 V CB -0.082 31.162 31.823 -0.964 0.000 0.908 127 V HN 0.501 nan 8.190 nan 0.000 0.495 128 L N -0.711 120.374 121.223 -0.231 0.000 2.731 128 L HA 0.508 4.849 4.340 0.002 0.000 0.256 128 L C -1.544 175.354 176.870 0.047 0.000 0.947 128 L CA -0.236 54.566 54.840 -0.064 0.000 0.914 128 L CB 2.110 44.147 42.059 -0.037 0.000 1.470 128 L HN 0.137 nan 8.230 nan 0.000 0.421 129 S N 2.822 118.564 115.700 0.071 0.000 2.498 129 S HA 0.795 5.266 4.470 0.002 0.000 0.317 129 S C -0.969 173.711 174.600 0.135 0.000 1.090 129 S CA -0.493 57.738 58.200 0.052 0.000 1.089 129 S CB 0.733 63.917 63.200 -0.027 0.000 0.997 129 S HN 0.502 nan 8.310 nan 0.000 0.470 130 F N 2.838 122.778 119.950 -0.016 0.000 2.603 130 F HA 0.741 5.269 4.527 0.002 0.000 0.317 130 F C -1.550 174.255 175.800 0.008 0.000 1.066 130 F CA -1.432 56.567 58.000 -0.001 0.000 0.941 130 F CB 1.015 40.020 39.000 0.008 0.000 1.291 130 F HN 0.311 nan 8.300 nan 0.000 0.472 131 L N 3.083 124.376 121.223 0.115 0.000 2.257 131 L HA 0.474 4.815 4.340 0.002 0.000 0.290 131 L C 1.247 178.220 176.870 0.172 0.000 1.044 131 L CA -0.603 54.256 54.840 0.031 0.000 0.810 131 L CB 1.525 43.608 42.059 0.040 0.000 1.193 131 L HN 1.079 nan 8.230 nan 0.000 0.425 132 A N 2.654 125.527 122.820 0.088 0.000 1.892 132 A HA -0.161 4.161 4.320 0.002 0.000 0.218 132 A C 1.267 178.950 177.584 0.164 0.000 1.188 132 A CA 2.064 54.227 52.037 0.211 0.000 0.631 132 A CB -0.114 18.955 19.000 0.114 0.000 0.822 132 A HN 0.632 nan 8.150 nan 0.000 0.447 133 S N -1.794 113.964 115.700 0.097 0.000 2.849 133 S HA 0.312 4.783 4.470 0.002 0.000 0.141 133 S C -2.259 172.365 174.600 0.040 0.000 1.109 133 S CA -0.197 58.044 58.200 0.069 0.000 1.106 133 S CB 0.791 64.028 63.200 0.063 0.000 1.637 133 S HN 0.189 nan 8.310 nan 0.000 0.457 134 P HA -0.018 nan 4.420 nan 0.000 0.224 134 P C 1.388 178.672 177.300 -0.027 0.000 1.142 134 P CA 1.284 64.382 63.100 -0.003 0.000 0.778 134 P CB -0.356 31.347 31.700 0.005 0.000 0.764 135 G N -0.701 108.094 108.800 -0.007 0.000 2.623 135 G HA2 0.104 4.065 3.960 0.002 0.000 0.214 135 G HA3 0.104 4.065 3.960 0.002 0.000 0.214 135 G C 1.357 176.244 174.900 -0.022 0.000 1.138 135 G CA 0.657 45.750 45.100 -0.012 0.000 0.794 135 G HN 0.461 nan 8.290 nan 0.000 0.535 136 G N -1.229 107.563 108.800 -0.014 0.000 3.430 136 G HA2 0.364 4.326 3.960 0.002 0.000 0.222 136 G HA3 0.364 4.326 3.960 0.002 0.000 0.222 136 G C 0.011 174.929 174.900 0.030 0.000 1.102 136 G CA 0.430 45.529 45.100 -0.002 0.000 0.927 136 G HN 0.282 nan 8.290 nan 0.000 0.597 137 T N -0.118 114.450 114.554 0.023 0.000 2.909 137 T HA 0.433 4.784 4.350 0.002 0.000 0.299 137 T C 0.949 175.635 174.700 -0.023 0.000 1.073 137 T CA 0.134 62.262 62.100 0.047 0.000 0.999 137 T CB 1.829 70.761 68.868 0.107 0.000 1.098 137 T HN 0.135 nan 8.240 nan 0.000 0.477 138 S N 0.005 115.676 115.700 -0.048 0.000 2.548 138 S HA 0.082 4.553 4.470 0.002 0.000 0.215 138 S C 0.548 175.182 174.600 0.057 0.000 0.976 138 S CA -0.290 57.905 58.200 -0.008 0.000 0.908 138 S CB -0.316 62.900 63.200 0.027 0.000 0.781 138 S HN 0.772 nan 8.310 nan 0.000 0.519 139 E N 2.039 122.210 120.200 -0.047 0.000 2.652 139 E HA -0.024 4.327 4.350 0.002 0.000 0.255 139 E C -0.128 176.496 176.600 0.041 0.000 0.952 139 E CA -0.012 56.362 56.400 -0.044 0.000 0.947 139 E CB 0.350 29.969 29.700 -0.134 0.000 0.912 139 E HN 0.431 nan 8.360 nan 0.000 0.489 140 R N 2.340 122.973 120.500 0.222 0.000 2.534 140 R HA 0.352 4.693 4.340 0.002 0.000 0.301 140 R C -1.624 174.560 176.300 -0.193 0.000 0.961 140 R CA -0.501 55.553 56.100 -0.077 0.000 0.871 140 R CB 1.782 31.981 30.300 -0.168 0.000 1.170 140 R HN 0.283 nan 8.270 nan 0.000 0.446 141 S N 2.170 117.569 115.700 -0.501 0.000 2.519 141 S HA 0.471 4.942 4.470 0.002 0.000 0.309 141 S C -1.148 173.233 174.600 -0.366 0.000 1.100 141 S CA -0.800 57.108 58.200 -0.487 0.000 1.059 141 S CB 1.802 64.556 63.200 -0.745 0.000 1.008 141 S HN 0.626 nan 8.310 nan 0.000 0.478 142 S N 3.092 118.702 115.700 -0.149 0.000 2.433 142 S HA 0.514 4.985 4.470 0.002 0.000 0.310 142 S C -0.096 174.497 174.600 -0.011 0.000 1.097 142 S CA -0.617 57.544 58.200 -0.064 0.000 1.103 142 S CB 0.268 63.431 63.200 -0.062 0.000 0.992 142 S HN 0.565 nan 8.310 nan 0.000 0.469 143 I N 3.603 124.184 120.570 0.018 0.000 2.488 143 I HA 0.492 4.663 4.170 0.002 0.000 0.299 143 I C -0.000 176.063 176.117 -0.089 0.000 0.984 143 I CA -0.315 60.983 61.300 -0.004 0.000 1.250 143 I CB 1.154 39.160 38.000 0.010 0.000 1.389 143 I HN 0.351 nan 8.210 nan 0.000 0.488 144 M N 4.719 124.275 119.600 -0.074 0.000 2.531 144 M HA 0.438 4.919 4.480 0.002 0.000 0.286 144 M C -1.193 175.083 176.300 -0.041 0.000 1.232 144 M CA -0.957 54.293 55.300 -0.083 0.000 0.877 144 M CB 2.879 35.470 32.600 -0.015 0.000 1.726 144 M HN 0.198 nan 8.290 nan 0.000 0.463 145 V N 0.636 120.541 119.914 -0.015 0.000 2.407 145 V HA 0.777 4.899 4.120 0.002 0.000 0.278 145 V C 0.367 176.664 176.094 0.338 0.000 1.037 145 V CA -0.657 61.744 62.300 0.168 0.000 0.900 145 V CB 0.811 32.765 31.823 0.218 0.000 0.983 145 V HN 0.969 nan 8.190 nan 0.000 0.459 146 G N 2.793 111.770 108.800 0.296 0.000 2.422 146 G HA2 0.501 4.462 3.960 0.002 0.000 0.317 146 G HA3 0.501 4.462 3.960 0.002 0.000 0.317 146 G C -0.393 174.587 174.900 0.132 0.000 1.210 146 G CA -0.492 44.714 45.100 0.177 0.000 0.930 146 G HN 0.886 nan 8.290 nan 0.000 0.468 147 E N 1.991 122.055 120.200 -0.226 0.000 2.366 147 E HA 0.348 4.699 4.350 0.002 0.000 0.266 147 E C -0.849 175.616 176.600 -0.225 0.000 1.015 147 E CA -0.203 55.900 56.400 -0.495 0.000 0.906 147 E CB 1.147 30.093 29.700 -1.255 0.000 0.979 147 E HN 0.212 nan 8.360 nan 0.000 0.443 148 V N 3.617 123.461 119.914 -0.117 0.000 3.188 148 V HA 0.185 4.306 4.120 0.002 0.000 0.305 148 V C -1.500 174.551 176.094 -0.071 0.000 1.232 148 V CA -0.889 61.369 62.300 -0.071 0.000 1.043 148 V CB 2.321 34.146 31.823 0.004 0.000 1.068 148 V HN 0.844 nan 8.190 nan 0.000 0.439 149 D N 3.118 123.486 120.400 -0.054 0.000 2.467 149 D HA 0.426 5.068 4.640 0.002 0.000 0.220 149 D C 0.874 177.164 176.300 -0.017 0.000 1.103 149 D CA 0.297 54.270 54.000 -0.045 0.000 0.886 149 D CB 1.680 42.454 40.800 -0.043 0.000 1.025 149 D HN 0.720 nan 8.370 nan 0.000 0.514 150 A N 2.992 125.807 122.820 -0.007 0.000 2.139 150 A HA -0.162 4.160 4.320 0.002 0.000 0.221 150 A C 1.865 179.459 177.584 0.017 0.000 1.159 150 A CA 1.444 53.492 52.037 0.019 0.000 0.662 150 A CB -0.302 18.716 19.000 0.031 0.000 0.796 150 A HN 0.567 nan 8.150 nan 0.000 0.463 151 T N -0.439 114.117 114.554 0.004 0.000 3.085 151 T HA -0.011 4.341 4.350 0.002 0.000 0.263 151 T C 1.230 175.932 174.700 0.004 0.000 1.127 151 T CA 1.410 63.513 62.100 0.004 0.000 1.103 151 T CB -0.179 68.688 68.868 -0.002 0.000 0.921 151 T HN 0.493 nan 8.240 nan 0.000 0.510 152 T N 2.534 117.089 114.554 0.003 0.000 3.380 152 T HA 0.435 4.787 4.350 0.002 0.000 0.250 152 T C 0.881 175.587 174.700 0.010 0.000 1.082 152 T CA -0.300 61.801 62.100 0.002 0.000 0.968 152 T CB -0.511 68.355 68.868 -0.003 0.000 1.027 152 T HN 0.422 nan 8.240 nan 0.000 0.575 153 A N 1.202 124.031 122.820 0.015 0.000 2.561 153 A HA 0.489 4.810 4.320 0.002 0.000 0.234 153 A C 0.755 178.346 177.584 0.012 0.000 1.055 153 A CA 0.074 52.123 52.037 0.019 0.000 0.756 153 A CB 0.077 19.088 19.000 0.019 0.000 0.986 153 A HN 0.376 nan 8.150 nan 0.000 0.505 160 A N 0.743 123.570 122.820 0.012 0.000 2.227 160 A HA 0.129 4.451 4.320 0.002 0.000 0.279 160 A C 0.669 178.262 177.584 0.015 0.000 1.367 160 A CA 0.774 52.820 52.037 0.016 0.000 0.824 160 A CB -0.039 18.975 19.000 0.023 0.000 1.214 160 A HN 0.871 nan 8.150 nan 0.000 0.514 161 D N -0.799 119.611 120.400 0.016 0.000 2.201 161 D HA -0.015 4.626 4.640 0.002 0.000 0.209 161 D C 0.500 176.810 176.300 0.017 0.000 0.961 161 D CA 1.118 55.127 54.000 0.014 0.000 0.861 161 D CB -0.030 40.777 40.800 0.012 0.000 0.997 161 D HN 0.695 nan 8.370 nan 0.000 0.486 162 E N 1.295 121.509 120.200 0.023 0.000 2.411 162 E HA 0.031 4.383 4.350 0.002 0.000 0.228 162 E C 0.582 177.204 176.600 0.038 0.000 1.169 162 E CA -0.226 56.191 56.400 0.028 0.000 1.421 162 E CB -0.147 29.572 29.700 0.030 0.000 1.333 162 E HN 0.260 nan 8.360 nan 0.000 0.434 163 N N 0.943 119.662 118.700 0.032 0.000 2.443 163 N HA -0.257 4.484 4.740 0.002 0.000 0.184 163 N C 1.558 177.093 175.510 0.043 0.000 1.037 163 N CA 1.105 54.175 53.050 0.034 0.000 0.896 163 N CB -0.158 38.341 38.487 0.020 0.000 0.959 163 N HN 0.426 nan 8.380 nan 0.000 0.442 164 E N -0.665 119.562 120.200 0.044 0.000 2.299 164 E HA -0.078 4.273 4.350 0.002 0.000 0.193 164 E C 0.435 177.084 176.600 0.082 0.000 0.998 164 E CA 0.765 57.198 56.400 0.054 0.000 0.851 164 E CB -0.006 29.719 29.700 0.042 0.000 0.795 164 E HN 0.321 nan 8.360 nan 0.000 0.492 165 D N 0.464 120.912 120.400 0.080 0.000 2.423 165 D HA 0.252 4.893 4.640 0.002 0.000 0.212 165 D C 0.446 176.820 176.300 0.123 0.000 1.060 165 D CA 0.257 54.315 54.000 0.098 0.000 0.872 165 D CB 1.206 42.041 40.800 0.058 0.000 1.012 165 D HN 0.184 nan 8.370 nan 0.000 0.503 166 I N 0.905 121.538 120.570 0.105 0.000 2.533 166 I HA 0.311 4.482 4.170 0.002 0.000 0.290 166 I C -0.374 175.805 176.117 0.104 0.000 1.056 166 I CA -0.813 60.557 61.300 0.118 0.000 1.057 166 I CB 2.869 40.924 38.000 0.091 0.000 1.240 166 I HN -0.356 nan 8.210 nan 0.000 0.423 167 R N 5.737 126.316 120.500 0.132 0.000 2.480 167 R HA 0.648 4.990 4.340 0.002 0.000 0.306 167 R C -1.057 175.275 176.300 0.054 0.000 0.958 167 R CA -0.555 55.577 56.100 0.054 0.000 0.861 167 R CB 2.061 32.372 30.300 0.020 0.000 1.171 167 R HN 0.541 nan 8.270 nan 0.000 0.445 168 V N 2.675 122.578 119.914 -0.019 0.000 2.834 168 V HA 0.458 4.579 4.120 0.002 0.000 0.301 168 V C -0.881 175.131 176.094 -0.136 0.000 1.066 168 V CA 0.006 62.329 62.300 0.038 0.000 1.052 168 V CB 1.367 33.221 31.823 0.051 0.000 1.021 168 V HN 0.848 nan 8.190 nan 0.000 0.480 169 H N 3.390 122.521 119.070 0.102 0.000 2.924 169 H HA 0.468 5.026 4.556 0.002 0.000 0.333 169 H C -1.197 174.210 175.328 0.132 0.000 0.979 169 H CA -0.509 55.612 56.048 0.121 0.000 1.326 169 H CB 1.979 31.834 29.762 0.155 0.000 1.600 169 H HN 0.653 nan 8.280 nan 0.000 0.520 170 V N 4.857 124.884 119.914 0.188 0.000 2.383 170 V HA 0.296 4.417 4.120 0.002 0.000 0.275 170 V C 0.505 176.687 176.094 0.147 0.000 1.036 170 V CA -0.547 61.843 62.300 0.150 0.000 0.889 170 V CB 1.209 33.088 31.823 0.094 0.000 0.985 170 V HN 0.561 nan 8.190 nan 0.000 0.459 171 V N 2.032 122.026 119.914 0.134 0.000 3.167 171 V HA 0.833 4.954 4.120 0.002 0.000 0.310 171 V C 0.000 176.116 176.094 0.036 0.000 1.207 171 V CA -0.751 61.588 62.300 0.066 0.000 1.059 171 V CB 2.044 33.878 31.823 0.018 0.000 1.079 171 V HN 0.819 nan 8.190 nan 0.000 0.446 172 S N 0.616 116.300 115.700 -0.027 0.000 2.592 172 S HA 0.352 4.824 4.470 0.002 0.000 0.271 172 S C 0.967 175.560 174.600 -0.013 0.000 1.326 172 S CA 0.223 58.417 58.200 -0.010 0.000 1.024 172 S CB 1.056 64.229 63.200 -0.045 0.000 0.921 172 S HN 1.043 nan 8.310 nan 0.000 0.527 173 R N 0.873 121.400 120.500 0.044 0.000 2.096 173 R HA -0.138 4.203 4.340 0.002 0.000 0.240 173 R C 1.707 177.982 176.300 -0.042 0.000 1.139 173 R CA 1.827 57.943 56.100 0.027 0.000 0.952 173 R CB -0.377 29.939 30.300 0.027 0.000 0.854 173 R HN 0.797 nan 8.270 nan 0.000 0.436 174 E N 0.315 120.471 120.200 -0.073 0.000 2.118 174 E HA -0.250 4.101 4.350 0.002 0.000 0.195 174 E C 1.896 178.420 176.600 -0.126 0.000 0.992 174 E CA 1.250 57.605 56.400 -0.075 0.000 0.804 174 E CB -0.136 29.517 29.700 -0.078 0.000 0.741 174 E HN 0.366 nan 8.360 nan 0.000 0.458 175 Q N 0.746 120.398 119.800 -0.246 0.000 2.123 175 Q HA -0.006 4.335 4.340 0.002 0.000 0.199 175 Q C 1.958 177.571 176.000 -0.644 0.000 0.966 175 Q CA 1.636 57.106 55.803 -0.554 0.000 0.845 175 Q CB -0.304 28.028 28.738 -0.678 0.000 0.907 175 Q HN 0.197 nan 8.270 nan 0.000 0.439 176 A N -0.308 122.342 122.820 -0.283 0.000 1.865 176 A HA -0.218 4.103 4.320 0.002 0.000 0.217 176 A C 2.050 179.679 177.584 0.075 0.000 1.191 176 A CA 1.654 53.680 52.037 -0.019 0.000 0.623 176 A CB -1.301 17.748 19.000 0.083 0.000 0.826 176 A HN 0.621 nan 8.150 nan 0.000 0.444 177 Y N 0.275 120.534 120.300 -0.068 0.000 2.181 177 Y HA -0.238 4.313 4.550 0.002 0.000 0.288 177 Y C 2.548 178.436 175.900 -0.020 0.000 1.146 177 Y CA 2.349 60.427 58.100 -0.038 0.000 1.164 177 Y CB -0.498 37.913 38.460 -0.081 0.000 0.982 177 Y HN 0.408 nan 8.280 nan 0.000 0.515 178 Q N -0.514 119.200 119.800 -0.143 0.000 2.181 178 Q HA -0.195 4.147 4.340 0.002 0.000 0.205 178 Q C 1.780 177.750 176.000 -0.049 0.000 0.980 178 Q CA 2.113 57.806 55.803 -0.185 0.000 0.862 178 Q CB -0.683 27.953 28.738 -0.170 0.000 0.905 178 Q HN 0.594 nan 8.270 nan 0.000 0.429 179 W N -0.844 120.395 121.300 -0.101 0.000 2.467 179 W HA 0.019 4.680 4.660 0.002 0.000 0.275 179 W C 1.962 178.415 176.519 -0.111 0.000 1.239 179 W CA 0.389 57.685 57.345 -0.082 0.000 1.266 179 W CB -0.708 28.727 29.460 -0.042 0.000 1.112 179 W HN 0.035 nan 8.180 nan 0.000 0.576 180 V N 0.347 120.297 119.914 0.060 0.000 2.307 180 V HA -0.246 3.876 4.120 0.002 0.000 0.245 180 V C 2.087 178.106 176.094 -0.124 0.000 1.045 180 V CA 1.852 64.129 62.300 -0.037 0.000 1.024 180 V CB -0.614 31.166 31.823 -0.072 0.000 0.651 180 V HN 0.084 nan 8.190 nan 0.000 0.449 181 E N -0.084 119.953 120.200 -0.272 0.000 2.110 181 E HA -0.245 4.106 4.350 0.002 0.000 0.193 181 E C 2.035 178.579 176.600 -0.094 0.000 0.988 181 E CA 1.400 57.661 56.400 -0.230 0.000 0.804 181 E CB -0.098 29.405 29.700 -0.328 0.000 0.745 181 E HN 0.687 nan 8.360 nan 0.000 0.458 182 E N -0.761 119.418 120.200 -0.036 0.000 2.481 182 E HA 0.019 4.370 4.350 0.002 0.000 0.195 182 E C 0.969 177.566 176.600 -0.006 0.000 1.047 182 E CA 0.323 56.726 56.400 0.005 0.000 0.867 182 E CB 0.435 30.178 29.700 0.071 0.000 0.858 182 E HN 0.369 nan 8.360 nan 0.000 0.513 183 G N 1.768 110.560 108.800 -0.014 0.000 2.141 183 G HA2 -0.329 3.632 3.960 0.002 0.000 0.242 183 G HA3 -0.329 3.632 3.960 0.002 0.000 0.242 183 G C 0.791 175.668 174.900 -0.038 0.000 0.982 183 G CA 0.479 45.565 45.100 -0.023 0.000 0.662 183 G HN 0.230 nan 8.290 nan 0.000 0.527 184 K N -0.662 119.712 120.400 -0.043 0.000 2.418 184 K HA 0.366 4.687 4.320 0.002 0.000 0.195 184 K C 0.716 177.244 176.600 -0.121 0.000 1.035 184 K CA 0.573 56.773 56.287 -0.145 0.000 1.003 184 K CB 0.456 32.754 32.500 -0.337 0.000 0.793 184 K HN 0.489 nan 8.250 nan 0.000 0.494 185 I N 2.110 122.670 120.570 -0.017 0.000 2.493 185 I HA 0.041 4.212 4.170 0.002 0.000 0.279 185 I C -0.864 175.262 176.117 0.016 0.000 1.045 185 I CA -0.452 60.857 61.300 0.015 0.000 1.106 185 I CB 1.500 39.556 38.000 0.093 0.000 1.216 185 I HN 0.039 nan 8.210 nan 0.000 0.459 186 D N 3.235 123.638 120.400 0.005 0.000 2.599 186 D HA 0.060 4.702 4.640 0.002 0.000 0.249 186 D C -0.194 176.116 176.300 0.017 0.000 1.313 186 D CA -0.419 53.585 54.000 0.006 0.000 0.815 186 D CB -0.239 40.558 40.800 -0.005 0.000 1.077 186 D HN 0.478 nan 8.370 nan 0.000 0.492 187 N N -0.308 118.411 118.700 0.031 0.000 2.479 187 N HA 0.457 5.198 4.740 0.002 0.000 0.285 187 N C 1.296 176.835 175.510 0.048 0.000 1.075 187 N CA -0.290 52.789 53.050 0.048 0.000 0.967 187 N CB 1.849 40.373 38.487 0.062 0.000 1.137 187 N HN -0.069 nan 8.380 nan 0.000 0.472 188 A N 2.940 125.793 122.820 0.055 0.000 1.894 188 A HA -0.305 4.016 4.320 0.002 0.000 0.220 188 A C 2.251 179.799 177.584 -0.060 0.000 1.237 188 A CA 2.635 54.673 52.037 0.002 0.000 0.660 188 A CB -1.692 17.360 19.000 0.088 0.000 0.835 188 A HN 0.943 nan 8.150 nan 0.000 0.461 189 A N -1.279 121.619 122.820 0.131 0.000 1.940 189 A HA -0.070 4.251 4.320 0.002 0.000 0.219 189 A C 2.447 180.077 177.584 0.076 0.000 1.176 189 A CA 2.257 54.401 52.037 0.178 0.000 0.631 189 A CB -0.812 18.375 19.000 0.310 0.000 0.814 189 A HN 0.517 nan 8.150 nan 0.000 0.446 190 S N -0.664 115.083 115.700 0.078 0.000 2.371 190 S HA -0.075 4.396 4.470 0.002 0.000 0.224 190 S C 1.889 176.528 174.600 0.066 0.000 1.029 190 S CA 1.211 59.460 58.200 0.082 0.000 0.978 190 S CB -0.348 62.906 63.200 0.090 0.000 0.833 190 S HN 0.342 nan 8.310 nan 0.000 0.466 191 V N 2.305 122.237 119.914 0.031 0.000 2.295 191 V HA -0.158 3.963 4.120 0.002 0.000 0.246 191 V C 2.072 178.178 176.094 0.020 0.000 1.049 191 V CA 1.531 63.847 62.300 0.027 0.000 1.024 191 V CB -0.651 31.169 31.823 -0.005 0.000 0.648 191 V HN 0.441 nan 8.190 nan 0.000 0.447 192 I N 0.355 120.885 120.570 -0.066 0.000 2.179 192 I HA -0.236 3.935 4.170 0.002 0.000 0.242 192 I C 2.709 178.854 176.117 0.047 0.000 1.088 192 I CA 1.507 62.755 61.300 -0.086 0.000 1.357 192 I CB -0.659 37.129 38.000 -0.354 0.000 1.051 192 I HN 0.292 nan 8.210 nan 0.000 0.409 193 A N 1.095 123.944 122.820 0.049 0.000 1.865 193 A HA -0.183 4.138 4.320 0.002 0.000 0.217 193 A C 2.279 179.984 177.584 0.202 0.000 1.191 193 A CA 1.588 53.693 52.037 0.112 0.000 0.623 193 A CB -0.978 18.074 19.000 0.087 0.000 0.826 193 A HN 0.397 nan 8.150 nan 0.000 0.444 194 L N -0.985 120.335 121.223 0.162 0.000 2.201 194 L HA -0.193 4.149 4.340 0.002 0.000 0.212 194 L C 2.805 179.781 176.870 0.177 0.000 1.105 194 L CA 1.131 56.072 54.840 0.169 0.000 0.775 194 L CB -0.425 41.744 42.059 0.184 0.000 0.913 194 L HN 0.502 nan 8.230 nan 0.000 0.440 195 Q N -1.322 118.594 119.800 0.193 0.000 2.137 195 Q HA -0.219 4.123 4.340 0.002 0.000 0.198 195 Q C 2.002 178.062 176.000 0.101 0.000 0.960 195 Q CA 1.518 57.418 55.803 0.161 0.000 0.847 195 Q CB -0.162 28.673 28.738 0.162 0.000 0.915 195 Q HN 0.584 nan 8.270 nan 0.000 0.448 196 W N 1.018 122.330 121.300 0.021 0.000 2.381 196 W HA -0.193 4.468 4.660 0.002 0.000 0.301 196 W C 1.700 178.272 176.519 0.088 0.000 1.205 196 W CA 0.947 58.330 57.345 0.062 0.000 1.285 196 W CB -0.124 29.323 29.460 -0.021 0.000 1.133 196 W HN 0.141 nan 8.180 nan 0.000 0.521 197 L N 1.215 122.528 121.223 0.149 0.000 2.141 197 L HA -0.140 4.201 4.340 0.002 0.000 0.209 197 L C 2.358 179.078 176.870 -0.250 0.000 1.094 197 L CA 2.333 57.102 54.840 -0.119 0.000 0.763 197 L CB -1.159 40.870 42.059 -0.050 0.000 0.908 197 L HN 0.129 nan 8.230 nan 0.000 0.437 198 Q N -0.913 118.738 119.800 -0.248 0.000 2.369 198 Q HA -0.053 4.288 4.340 0.002 0.000 0.206 198 Q C 1.851 177.717 176.000 -0.223 0.000 0.963 198 Q CA 1.385 56.964 55.803 -0.373 0.000 0.894 198 Q CB -0.116 28.163 28.738 -0.765 0.000 0.965 198 Q HN 0.613 nan 8.270 nan 0.000 0.475 199 L N -1.571 119.471 121.223 -0.301 0.000 2.416 199 L HA 0.062 4.403 4.340 0.002 0.000 0.216 199 L C 0.849 177.277 176.870 -0.736 0.000 1.098 199 L CA 0.515 55.085 54.840 -0.450 0.000 0.840 199 L CB 0.153 41.939 42.059 -0.456 0.000 0.981 199 L HN 0.263 nan 8.230 nan 0.000 0.462 200 H N -2.806 115.875 119.070 -0.649 0.000 3.058 200 H HA 0.061 4.618 4.556 0.002 0.000 0.266 200 H C 1.850 176.860 175.328 -0.530 0.000 1.135 200 H CA -0.024 55.598 56.048 -0.710 0.000 1.174 200 H CB 0.180 29.212 29.762 -1.216 0.000 1.581 200 H HN 0.237 nan 8.280 nan 0.000 0.553 201 H N 0.691 119.548 119.070 -0.355 0.000 2.362 201 H HA -0.189 4.369 4.556 0.002 0.000 0.294 201 H C 1.352 176.652 175.328 -0.048 0.000 1.113 201 H CA 1.524 57.447 56.048 -0.208 0.000 1.253 201 H CB -0.000 29.652 29.762 -0.183 0.000 1.363 201 H HN 0.280 nan 8.280 nan 0.000 0.494 202 Q N 1.114 120.523 119.800 -0.651 0.000 2.046 202 Q HA 0.031 4.372 4.340 0.002 0.000 0.200 202 Q C 2.722 178.611 176.000 -0.184 0.000 0.975 202 Q CA 1.688 57.278 55.803 -0.354 0.000 0.836 202 Q CB -0.549 27.936 28.738 -0.422 0.000 0.896 202 Q HN 0.643 nan 8.270 nan 0.000 0.428 203 A N 0.502 123.195 122.820 -0.212 0.000 1.902 203 A HA -0.167 4.155 4.320 0.002 0.000 0.217 203 A C 2.116 179.631 177.584 -0.115 0.000 1.181 203 A CA 1.347 53.302 52.037 -0.137 0.000 0.623 203 A CB -0.662 18.261 19.000 -0.127 0.000 0.818 203 A HN 0.363 nan 8.150 nan 0.000 0.443 204 L N 0.030 121.175 121.223 -0.130 0.000 2.056 204 L HA -0.113 4.228 4.340 0.002 0.000 0.207 204 L C 2.338 179.156 176.870 -0.088 0.000 1.078 204 L CA 2.612 57.329 54.840 -0.204 0.000 0.749 204 L CB -0.482 41.483 42.059 -0.158 0.000 0.901 204 L HN 0.480 nan 8.230 nan 0.000 0.433 205 K N -0.814 119.644 120.400 0.096 0.000 2.057 205 K HA -0.192 4.129 4.320 0.002 0.000 0.207 205 K C 1.854 178.511 176.600 0.095 0.000 1.049 205 K CA 1.630 58.010 56.287 0.156 0.000 0.931 205 K CB -0.118 32.481 32.500 0.165 0.000 0.714 205 K HN 0.390 nan 8.250 nan 0.000 0.440 206 N N 1.215 119.933 118.700 0.031 0.000 2.120 206 N HA -0.197 4.544 4.740 0.002 0.000 0.188 206 N C 1.672 177.209 175.510 0.044 0.000 1.024 206 N CA 1.329 54.394 53.050 0.025 0.000 0.852 206 N CB -0.207 38.274 38.487 -0.010 0.000 1.003 206 N HN 0.443 nan 8.380 nan 0.000 0.424 207 E N -0.367 119.836 120.200 0.005 0.000 2.051 207 E HA -0.150 4.201 4.350 0.002 0.000 0.192 207 E C 0.732 177.444 176.600 0.186 0.000 0.991 207 E CA 0.899 57.311 56.400 0.020 0.000 0.799 207 E CB -0.031 29.596 29.700 -0.122 0.000 0.748 207 E HN 0.326 nan 8.360 nan 0.000 0.449 208 W N 0.964 122.302 121.300 0.064 0.000 3.345 208 W HA 0.398 5.059 4.660 0.002 0.000 0.282 208 W C 0.760 177.290 176.519 0.019 0.000 1.302 208 W CA -0.233 57.138 57.345 0.044 0.000 1.724 208 W CB -1.107 28.384 29.460 0.052 0.000 1.104 208 W HN 0.065 nan 8.180 nan 0.000 0.694 209 A N 0.000 122.947 122.820 0.212 0.000 2.254 209 A HA 0.000 4.321 4.320 0.002 0.000 0.244 209 A CA 0.000 52.109 52.037 0.121 0.000 0.836 209 A CB 0.000 19.049 19.000 0.082 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486