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 2zgr_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGVNIYNISA GTSVDLAAPV TTGDIVTFFS SAANLNAGAG NPNNTTLNLF DATA SEQUENCE AENGAYLLHI AFRLQENVII FNSRQPDGPW LVEQRVSDVA NQFAGIDGKA DATA SEQUENCE MVTVFDHGDK YQVVINEKTV IQYTKQISGL TSSLSYNATE ETSIFSTVVE DATA SEQUENCE AVTYTGLA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.029 176.000 0.048 0.000 1.003 1 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 1 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 2 G N 0.669 109.502 108.800 0.055 0.000 2.682 2 G HA2 0.596 5.323 3.960 1.278 0.000 0.300 2 G HA3 0.596 5.323 3.960 1.278 0.000 0.300 2 G C -1.532 173.368 174.900 0.000 0.000 1.391 2 G CA -0.260 44.854 45.100 0.024 0.000 0.990 2 G HN 0.034 nan 8.290 nan 0.000 0.501 3 V N 2.017 121.899 119.914 -0.054 0.000 2.656 3 V HA 0.566 5.453 4.120 1.278 0.000 0.307 3 V C -0.644 175.343 176.094 -0.178 0.000 1.051 3 V CA -1.065 61.141 62.300 -0.158 0.000 0.893 3 V CB 1.925 33.652 31.823 -0.160 0.000 0.999 3 V HN 0.741 nan 8.190 nan 0.000 0.426 4 N N 3.773 122.336 118.700 -0.229 0.000 2.225 4 N HA 0.664 6.171 4.740 1.278 0.000 0.298 4 N C -1.455 173.803 175.510 -0.420 0.000 1.076 4 N CA -0.470 52.401 53.050 -0.299 0.000 0.792 4 N CB 3.064 41.453 38.487 -0.164 0.000 1.498 4 N HN 0.489 nan 8.380 nan 0.000 0.474 5 I N 2.197 122.408 120.570 -0.599 0.000 2.433 5 I HA 0.397 5.334 4.170 1.278 0.000 0.292 5 I C -1.255 174.460 176.117 -0.671 0.000 1.001 5 I CA -0.663 60.357 61.300 -0.467 0.000 1.119 5 I CB 1.079 38.903 38.000 -0.294 0.000 1.289 5 I HN 0.374 nan 8.210 nan 0.000 0.438 6 Y N 3.292 123.550 120.300 -0.070 0.000 2.442 6 Y HA 0.388 5.696 4.550 1.264 0.000 0.344 6 Y C -0.405 175.496 175.900 0.003 0.000 0.976 6 Y CA -0.942 57.142 58.100 -0.027 0.000 1.040 6 Y CB 1.461 39.911 38.460 -0.016 0.000 1.228 6 Y HN 0.446 nan 8.280 nan 0.000 0.451 7 N N 3.659 122.452 118.700 0.154 0.000 2.457 7 N HA 0.529 6.036 4.740 1.278 0.000 0.250 7 N C -1.354 174.258 175.510 0.170 0.000 0.982 7 N CA -0.334 52.791 53.050 0.125 0.000 0.941 7 N CB 0.988 39.519 38.487 0.072 0.000 1.120 7 N HN 0.457 nan 8.380 nan 0.000 0.505 8 I N 1.878 122.575 120.570 0.211 0.000 2.354 8 I HA 0.221 5.158 4.170 1.278 0.000 0.286 8 I C 0.252 176.559 176.117 0.316 0.000 1.007 8 I CA -0.731 60.725 61.300 0.259 0.000 1.167 8 I CB 1.060 39.260 38.000 0.333 0.000 1.320 8 I HN 0.451 nan 8.210 nan 0.000 0.458 9 S N 4.675 120.508 115.700 0.220 0.000 2.601 9 S HA 0.642 5.879 4.470 1.278 0.000 0.271 9 S C 0.388 175.035 174.600 0.078 0.000 1.305 9 S CA -0.944 57.367 58.200 0.184 0.000 1.022 9 S CB 1.641 64.899 63.200 0.097 0.000 0.940 9 S HN 0.721 nan 8.310 nan 0.000 0.525 10 A N 1.423 124.193 122.820 -0.084 0.000 2.580 10 A HA 0.460 5.547 4.320 1.278 0.000 0.244 10 A C 1.502 178.903 177.584 -0.305 0.000 1.045 10 A CA 0.212 51.898 52.037 -0.585 0.000 0.761 10 A CB -1.567 17.189 19.000 -0.407 0.000 0.962 10 A HN 2.495 nan 8.150 nan 0.000 0.512 11 G N 1.919 110.527 108.800 -0.321 0.000 2.149 11 G HA2 -0.001 4.726 3.960 1.278 0.000 0.235 11 G HA3 -0.001 4.726 3.960 1.278 0.000 0.235 11 G C 0.312 175.190 174.900 -0.036 0.000 1.018 11 G CA 0.998 46.025 45.100 -0.121 0.000 0.728 11 G HN 2.518 nan 8.290 nan 0.000 0.508 12 T N -3.032 111.520 114.554 -0.004 0.000 2.883 12 T HA 0.826 5.942 4.350 1.278 0.000 0.296 12 T C -0.267 174.484 174.700 0.085 0.000 1.117 12 T CA 0.147 62.270 62.100 0.038 0.000 1.006 12 T CB 2.442 71.338 68.868 0.047 0.000 1.191 12 T HN 0.639 nan 8.240 nan 0.000 0.508 13 S N -0.142 115.589 115.700 0.051 0.000 2.638 13 S HA 0.861 6.098 4.470 1.278 0.000 0.302 13 S C -1.127 173.492 174.600 0.031 0.000 1.096 13 S CA -0.783 57.448 58.200 0.051 0.000 0.953 13 S CB 1.821 64.977 63.200 -0.073 0.000 1.107 13 S HN 0.992 nan 8.310 nan 0.000 0.503 14 V N 1.374 121.299 119.914 0.018 0.000 2.841 14 V HA 0.478 5.365 4.120 1.278 0.000 0.310 14 V C -1.760 174.276 176.094 -0.096 0.000 1.090 14 V CA -0.808 61.480 62.300 -0.020 0.000 0.930 14 V CB 2.143 33.961 31.823 -0.008 0.000 1.014 14 V HN 0.879 nan 8.190 nan 0.000 0.425 15 D N 5.283 125.642 120.400 -0.069 0.000 2.210 15 D HA 0.410 5.817 4.640 1.278 0.000 0.249 15 D C -0.211 176.022 176.300 -0.112 0.000 1.078 15 D CA 0.070 54.025 54.000 -0.075 0.000 0.875 15 D CB 1.901 42.687 40.800 -0.024 0.000 1.175 15 D HN 0.464 nan 8.370 nan 0.000 0.440 16 L N 1.602 122.737 121.223 -0.146 0.000 2.331 16 L HA 0.265 5.372 4.340 1.278 0.000 0.278 16 L C 1.507 178.424 176.870 0.079 0.000 1.106 16 L CA -0.544 54.225 54.840 -0.118 0.000 0.824 16 L CB 1.177 43.154 42.059 -0.136 0.000 1.142 16 L HN 0.450 nan 8.230 nan 0.000 0.443 17 A N 3.248 126.201 122.820 0.222 0.000 2.016 17 A HA 0.256 5.343 4.320 1.278 0.000 0.217 17 A C 1.078 178.719 177.584 0.094 0.000 1.162 17 A CA 1.135 53.254 52.037 0.137 0.000 0.662 17 A CB -0.037 19.038 19.000 0.124 0.000 0.812 17 A HN 0.722 nan 8.150 nan 0.000 0.450 18 A N 1.008 123.897 122.820 0.113 0.000 2.409 18 A HA 0.623 5.710 4.320 1.278 0.000 0.300 18 A C -2.810 174.811 177.584 0.061 0.000 1.273 18 A CA -1.686 50.395 52.037 0.073 0.000 0.774 18 A CB 0.646 19.685 19.000 0.065 0.000 1.144 18 A HN 0.186 nan 8.150 nan 0.000 0.472 19 P HA 0.191 nan 4.420 nan 0.000 0.270 19 P C -0.245 177.085 177.300 0.050 0.000 1.223 19 P CA 0.055 63.180 63.100 0.041 0.000 0.785 19 P CB 0.957 32.684 31.700 0.044 0.000 0.923 20 V N 1.864 121.809 119.914 0.052 0.000 2.439 20 V HA 0.401 5.288 4.120 1.278 0.000 0.282 20 V C 0.905 177.055 176.094 0.094 0.000 1.039 20 V CA 0.318 62.659 62.300 0.069 0.000 0.913 20 V CB 1.070 32.928 31.823 0.058 0.000 0.983 20 V HN 0.763 nan 8.190 nan 0.000 0.460 21 T N 2.440 117.051 114.554 0.094 0.000 2.693 21 T HA 0.343 5.460 4.350 1.278 0.000 0.278 21 T C -0.077 174.683 174.700 0.099 0.000 0.994 21 T CA -0.361 61.795 62.100 0.094 0.000 1.033 21 T CB 1.717 70.628 68.868 0.073 0.000 1.342 21 T HN 0.641 nan 8.240 nan 0.000 0.538 22 T N 1.654 116.258 114.554 0.082 0.000 2.849 22 T HA 0.386 5.503 4.350 1.278 0.000 0.289 22 T C 1.349 176.115 174.700 0.110 0.000 1.010 22 T CA 1.369 63.522 62.100 0.088 0.000 1.161 22 T CB -0.235 68.672 68.868 0.065 0.000 0.989 22 T HN 1.253 nan 8.240 nan 0.000 0.523 23 G N 3.282 112.173 108.800 0.153 0.000 2.213 23 G HA2 -0.192 4.535 3.960 1.278 0.000 0.236 23 G HA3 -0.192 4.535 3.960 1.278 0.000 0.236 23 G C -0.072 174.925 174.900 0.162 0.000 0.991 23 G CA -0.202 45.000 45.100 0.171 0.000 0.629 23 G HN 0.658 nan 8.290 nan 0.000 0.517 24 D N 0.181 120.661 120.400 0.134 0.000 2.387 24 D HA 0.720 6.127 4.640 1.278 0.000 0.251 24 D C 0.789 177.134 176.300 0.074 0.000 1.141 24 D CA 0.148 54.216 54.000 0.114 0.000 0.987 24 D CB 1.199 42.059 40.800 0.100 0.000 1.116 24 D HN 0.361 nan 8.370 nan 0.000 0.491 25 I N 0.054 120.653 120.570 0.049 0.000 2.769 25 I HA 0.373 5.310 4.170 1.278 0.000 0.298 25 I C -0.939 175.184 176.117 0.010 0.000 1.128 25 I CA -1.081 60.163 61.300 -0.093 0.000 1.031 25 I CB 2.587 40.436 38.000 -0.251 0.000 1.235 25 I HN -0.052 nan 8.210 nan 0.000 0.423 26 V N 4.113 123.954 119.914 -0.123 0.000 2.686 26 V HA 0.638 5.525 4.120 1.278 0.000 0.306 26 V C -0.890 175.059 176.094 -0.242 0.000 1.065 26 V CA 0.152 62.351 62.300 -0.170 0.000 0.894 26 V CB 2.351 34.024 31.823 -0.249 0.000 1.004 26 V HN 0.839 nan 8.190 nan 0.000 0.424 27 T N 7.365 121.773 114.554 -0.243 0.000 2.848 27 T HA 0.626 5.743 4.350 1.278 0.000 0.285 27 T C -1.006 173.435 174.700 -0.431 0.000 0.995 27 T CA -0.016 61.896 62.100 -0.313 0.000 0.970 27 T CB 1.044 69.742 68.868 -0.284 0.000 0.976 27 T HN 0.418 nan 8.240 nan 0.000 0.441 28 F N 2.693 122.443 119.950 -0.334 0.000 2.415 28 F HA 0.613 5.921 4.527 1.302 0.000 0.348 28 F C -0.340 175.171 175.800 -0.481 0.000 1.119 28 F CA -1.049 56.795 58.000 -0.261 0.000 1.069 28 F CB 0.819 39.663 39.000 -0.261 0.000 1.124 28 F HN 0.442 nan 8.300 nan 0.000 0.472 29 F N 1.627 121.531 119.950 -0.077 0.000 2.444 29 F HA 0.470 5.121 4.527 0.207 0.000 0.342 29 F C 0.213 175.879 175.800 -0.223 0.000 1.121 29 F CA -0.761 57.157 58.000 -0.137 0.000 0.997 29 F CB 1.955 40.908 39.000 -0.079 0.000 1.130 29 F HN 0.293 nan 8.300 nan 0.000 0.454 30 S N 0.863 116.466 115.700 -0.163 0.000 2.473 30 S HA 0.344 5.581 4.470 1.278 0.000 0.307 30 S C 0.662 175.241 174.600 -0.035 0.000 1.094 30 S CA -0.437 57.639 58.200 -0.207 0.000 1.070 30 S CB 1.078 63.959 63.200 -0.530 0.000 1.019 30 S HN 0.678 nan 8.310 nan 0.000 0.480 31 S N 3.210 118.916 115.700 0.011 0.000 2.607 31 S HA 0.443 5.680 4.470 1.278 0.000 0.224 31 S C 0.608 175.230 174.600 0.037 0.000 0.969 31 S CA 0.091 58.311 58.200 0.033 0.000 0.927 31 S CB -0.194 63.024 63.200 0.030 0.000 0.772 31 S HN 0.988 nan 8.310 nan 0.000 0.533 32 A N 0.271 123.120 122.820 0.047 0.000 2.479 32 A HA 0.913 6.000 4.320 1.278 0.000 0.296 32 A C -0.745 176.886 177.584 0.078 0.000 1.121 32 A CA -0.543 51.525 52.037 0.053 0.000 0.743 32 A CB 1.444 20.476 19.000 0.052 0.000 1.323 32 A HN 0.998 nan 8.150 nan 0.000 0.415 33 A N 1.659 124.491 122.820 0.019 0.000 3.007 33 A HA 0.511 5.597 4.320 1.278 0.000 0.314 33 A C -0.911 176.594 177.584 -0.133 0.000 1.153 33 A CA -0.637 51.365 52.037 -0.059 0.000 0.780 33 A CB 0.019 18.986 19.000 -0.055 0.000 1.258 33 A HN 0.579 nan 8.150 nan 0.000 0.460 34 N N 2.726 121.333 118.700 -0.155 0.000 3.124 34 N HA 0.140 5.647 4.740 1.278 0.000 0.284 34 N C 0.589 175.968 175.510 -0.218 0.000 1.209 34 N CA -0.083 52.879 53.050 -0.147 0.000 1.149 34 N CB 0.751 39.173 38.487 -0.108 0.000 1.434 34 N HN 0.662 nan 8.380 nan 0.000 0.529 35 L N 0.192 121.281 121.223 -0.224 0.000 2.599 35 L HA 0.050 5.157 4.340 1.278 0.000 0.230 35 L C 0.195 176.981 176.870 -0.141 0.000 1.141 35 L CA 0.569 55.268 54.840 -0.236 0.000 0.877 35 L CB -0.188 41.727 42.059 -0.240 0.000 1.009 35 L HN 0.170 nan 8.230 nan 0.000 0.447 36 N N -0.113 118.522 118.700 -0.108 0.000 2.338 36 N HA 0.253 5.760 4.740 1.278 0.000 0.251 36 N C 0.246 175.716 175.510 -0.067 0.000 1.199 36 N CA -0.149 52.857 53.050 -0.073 0.000 0.879 36 N CB 0.825 39.280 38.487 -0.052 0.000 1.159 36 N HN 0.125 nan 8.380 nan 0.000 0.514 37 A N -0.012 122.757 122.820 -0.086 0.000 2.280 37 A HA 0.686 5.773 4.320 1.278 0.000 0.268 37 A C 1.149 178.698 177.584 -0.058 0.000 1.111 37 A CA -0.159 51.835 52.037 -0.072 0.000 0.814 37 A CB -0.283 18.663 19.000 -0.091 0.000 1.093 37 A HN 0.240 nan 8.150 nan 0.000 0.498 38 G N -1.366 107.406 108.800 -0.047 0.000 2.683 38 G HA2 0.533 5.260 3.960 1.278 0.000 0.260 38 G HA3 0.533 5.260 3.960 1.278 0.000 0.260 38 G C 0.462 175.338 174.900 -0.041 0.000 1.238 38 G CA 0.114 45.191 45.100 -0.037 0.000 0.934 38 G HN 1.502 nan 8.290 nan 0.000 0.534 39 A N -0.756 122.045 122.820 -0.032 0.000 2.445 39 A HA 0.595 5.681 4.320 1.278 0.000 0.242 39 A C 1.094 178.660 177.584 -0.030 0.000 1.075 39 A CA 0.397 52.416 52.037 -0.030 0.000 0.777 39 A CB -0.036 18.951 19.000 -0.022 0.000 1.013 39 A HN 1.319 nan 8.150 nan 0.000 0.493 40 G N -0.370 108.412 108.800 -0.031 0.000 2.621 40 G HA2 0.347 5.074 3.960 1.278 0.000 0.271 40 G HA3 0.347 5.074 3.960 1.278 0.000 0.271 40 G C 0.230 175.120 174.900 -0.017 0.000 1.236 40 G CA -0.283 44.801 45.100 -0.027 0.000 0.958 40 G HN 0.867 nan 8.290 nan 0.000 0.512 41 N N -0.265 118.429 118.700 -0.010 0.000 2.642 41 N HA 0.244 5.751 4.740 1.278 0.000 0.308 41 N C -1.314 174.199 175.510 0.006 0.000 1.914 41 N CA -1.008 52.041 53.050 -0.003 0.000 0.893 41 N CB 1.008 39.494 38.487 -0.002 0.000 1.322 41 N HN 0.339 nan 8.380 nan 0.000 0.490 42 P HA 0.122 nan 4.420 nan 0.000 0.245 42 P C -0.591 176.697 177.300 -0.019 0.000 1.199 42 P CA 0.137 63.231 63.100 -0.011 0.000 0.807 42 P CB 0.397 32.087 31.700 -0.015 0.000 1.002 43 N N 1.210 119.904 118.700 -0.010 0.000 2.488 43 N HA 0.093 5.600 4.740 1.278 0.000 0.274 43 N C 1.020 176.524 175.510 -0.011 0.000 1.111 43 N CA -0.398 52.643 53.050 -0.015 0.000 0.974 43 N CB 0.708 39.197 38.487 0.002 0.000 1.089 43 N HN 0.006 nan 8.380 nan 0.000 0.465 44 N N 0.628 119.316 118.700 -0.020 0.000 2.207 44 N HA -0.017 5.490 4.740 1.278 0.000 0.182 44 N C -0.255 175.231 175.510 -0.040 0.000 1.020 44 N CA 1.097 54.118 53.050 -0.048 0.000 0.858 44 N CB 0.395 38.826 38.487 -0.093 0.000 0.991 44 N HN 0.482 nan 8.380 nan 0.000 0.427 45 T N -0.319 114.238 114.554 0.005 0.000 2.932 45 T HA 0.335 5.451 4.350 1.278 0.000 0.318 45 T C -0.724 174.100 174.700 0.207 0.000 1.265 45 T CA -0.772 61.376 62.100 0.080 0.000 1.036 45 T CB 2.410 71.184 68.868 -0.156 0.000 1.209 45 T HN 0.126 nan 8.240 nan 0.000 0.484 46 T N 0.484 115.166 114.554 0.213 0.000 2.912 46 T HA 0.822 5.939 4.350 1.278 0.000 0.299 46 T C -1.180 173.613 174.700 0.155 0.000 1.052 46 T CA -0.871 61.283 62.100 0.089 0.000 0.996 46 T CB 1.009 69.923 68.868 0.075 0.000 1.070 46 T HN 0.445 nan 8.240 nan 0.000 0.465 47 L N 2.675 123.874 121.223 -0.039 0.000 2.386 47 L HA 0.638 5.745 4.340 1.278 0.000 0.271 47 L C -0.610 176.121 176.870 -0.231 0.000 0.993 47 L CA -0.989 53.716 54.840 -0.225 0.000 0.819 47 L CB 1.956 43.701 42.059 -0.524 0.000 1.294 47 L HN 0.721 nan 8.230 nan 0.000 0.414 48 N N 4.009 122.600 118.700 -0.182 0.000 2.242 48 N HA 0.579 6.086 4.740 1.278 0.000 0.292 48 N C -1.416 173.886 175.510 -0.346 0.000 1.125 48 N CA -0.573 52.292 53.050 -0.308 0.000 0.783 48 N CB 3.116 41.277 38.487 -0.544 0.000 1.558 48 N HN 0.376 nan 8.380 nan 0.000 0.472 49 L N 2.112 123.077 121.223 -0.430 0.000 2.305 49 L HA 0.546 5.653 4.340 1.278 0.000 0.284 49 L C -0.916 175.712 176.870 -0.402 0.000 1.013 49 L CA -0.624 54.056 54.840 -0.267 0.000 0.819 49 L CB 0.675 42.594 42.059 -0.233 0.000 1.227 49 L HN 0.379 nan 8.230 nan 0.000 0.417 50 F N 1.348 121.272 119.950 -0.044 0.000 2.470 50 F HA 0.682 5.975 4.527 1.277 0.000 0.329 50 F C 0.796 176.590 175.800 -0.010 0.000 1.072 50 F CA -0.539 57.420 58.000 -0.069 0.000 0.989 50 F CB 1.634 40.546 39.000 -0.146 0.000 1.193 50 F HN 0.467 nan 8.300 nan 0.000 0.481 51 A N 1.361 124.314 122.820 0.222 0.000 2.249 51 A HA 0.287 5.374 4.320 1.278 0.000 0.281 51 A C 1.160 178.810 177.584 0.110 0.000 1.127 51 A CA -0.361 51.766 52.037 0.149 0.000 0.833 51 A CB 0.203 19.285 19.000 0.138 0.000 1.140 51 A HN 0.918 nan 8.150 nan 0.000 0.502 52 E N 0.396 120.642 120.200 0.077 0.000 2.153 52 E HA -0.186 4.931 4.350 1.278 0.000 0.194 52 E C 0.832 177.449 176.600 0.028 0.000 0.988 52 E CA 1.319 57.746 56.400 0.045 0.000 0.811 52 E CB -0.145 29.578 29.700 0.039 0.000 0.746 52 E HN 0.739 nan 8.360 nan 0.000 0.466 53 N N -0.165 118.560 118.700 0.041 0.000 2.322 53 N HA 0.005 5.512 4.740 1.278 0.000 0.194 53 N C 1.071 176.591 175.510 0.017 0.000 1.126 53 N CA 0.872 53.937 53.050 0.025 0.000 0.845 53 N CB 0.846 39.354 38.487 0.034 0.000 0.976 53 N HN 0.195 nan 8.380 nan 0.000 0.475 54 G N -0.795 108.017 108.800 0.021 0.000 2.176 54 G HA2 -0.229 4.498 3.960 1.278 0.000 0.253 54 G HA3 -0.229 4.498 3.960 1.278 0.000 0.253 54 G C 0.290 175.271 174.900 0.136 0.000 0.979 54 G CA 0.180 45.266 45.100 -0.023 0.000 0.641 54 G HN 0.816 nan 8.290 nan 0.000 0.530 55 A N -0.322 122.605 122.820 0.178 0.000 2.445 55 A HA 0.566 5.652 4.320 1.278 0.000 0.242 55 A C 0.088 177.864 177.584 0.320 0.000 1.075 55 A CA -0.040 52.143 52.037 0.244 0.000 0.777 55 A CB 0.162 19.267 19.000 0.174 0.000 1.013 55 A HN 0.689 nan 8.150 nan 0.000 0.493 56 Y N 2.757 123.164 120.300 0.178 0.000 2.613 56 Y HA 0.106 5.423 4.550 1.279 0.000 0.354 56 Y C 1.098 177.055 175.900 0.095 0.000 1.063 56 Y CA -0.470 57.671 58.100 0.068 0.000 1.384 56 Y CB 0.403 38.935 38.460 0.121 0.000 1.199 56 Y HN 0.586 nan 8.280 nan 0.000 0.517 57 L N 2.884 124.195 121.223 0.148 0.000 2.056 57 L HA -0.068 5.039 4.340 1.278 0.000 0.207 57 L C 0.160 177.157 176.870 0.213 0.000 1.078 57 L CA 1.287 56.264 54.840 0.228 0.000 0.749 57 L CB -0.426 41.769 42.059 0.227 0.000 0.901 57 L HN 0.503 nan 8.230 nan 0.000 0.433 58 L N -1.545 119.668 121.223 -0.016 0.000 2.476 58 L HA 0.342 5.449 4.340 1.278 0.000 0.269 58 L C -1.225 175.595 176.870 -0.084 0.000 0.965 58 L CA -0.503 54.242 54.840 -0.158 0.000 0.845 58 L CB 1.324 43.085 42.059 -0.497 0.000 1.259 58 L HN 0.168 nan 8.230 nan 0.000 0.403 59 H N 5.246 124.249 119.070 -0.113 0.000 2.551 59 H HA 0.667 5.991 4.556 1.280 0.000 0.321 59 H C -1.275 173.855 175.328 -0.330 0.000 1.028 59 H CA -0.423 55.563 56.048 -0.102 0.000 1.215 59 H CB 0.975 30.741 29.762 0.006 0.000 1.414 59 H HN 0.596 nan 8.280 nan 0.000 0.480 60 I N 4.922 125.068 120.570 -0.707 0.000 2.354 60 I HA 0.482 5.419 4.170 1.278 0.000 0.286 60 I C -0.409 175.065 176.117 -1.072 0.000 1.007 60 I CA -0.747 59.980 61.300 -0.954 0.000 1.167 60 I CB 1.368 38.948 38.000 -0.701 0.000 1.320 60 I HN 0.685 nan 8.210 nan 0.000 0.458 61 A N 7.062 129.185 122.820 -1.162 0.000 2.318 61 A HA 0.794 5.881 4.320 1.278 0.000 0.317 61 A C -1.035 176.111 177.584 -0.730 0.000 1.159 61 A CA -0.334 51.227 52.037 -0.795 0.000 0.799 61 A CB 0.433 19.066 19.000 -0.611 0.000 1.194 61 A HN 0.524 nan 8.150 nan 0.000 0.479 62 F N 1.627 121.398 119.950 -0.299 0.000 2.404 62 F HA 0.552 5.844 4.527 1.274 0.000 0.354 62 F C 0.869 176.560 175.800 -0.182 0.000 1.122 62 F CA -0.187 57.679 58.000 -0.224 0.000 1.080 62 F CB 1.687 40.554 39.000 -0.222 0.000 1.131 62 F HN 0.490 nan 8.300 nan 0.000 0.471 63 R N 4.507 125.007 120.500 0.001 0.000 2.412 63 R HA 0.369 5.476 4.340 1.278 0.000 0.304 63 R C 0.529 176.821 176.300 -0.013 0.000 1.066 63 R CA -0.430 55.656 56.100 -0.025 0.000 0.923 63 R CB 1.323 31.590 30.300 -0.056 0.000 1.156 63 R HN 0.775 nan 8.270 nan 0.000 0.513 64 L N 2.104 123.313 121.223 -0.024 0.000 2.017 64 L HA -0.284 4.822 4.340 1.278 0.000 0.208 64 L C 2.790 179.646 176.870 -0.022 0.000 1.073 64 L CA 1.406 56.228 54.840 -0.030 0.000 0.745 64 L CB -0.381 41.643 42.059 -0.057 0.000 0.894 64 L HN 0.660 nan 8.230 nan 0.000 0.432 65 Q N 0.966 120.751 119.800 -0.025 0.000 2.045 65 Q HA -0.280 4.827 4.340 1.278 0.000 0.206 65 Q C 1.559 177.550 176.000 -0.015 0.000 0.991 65 Q CA 2.043 57.834 55.803 -0.020 0.000 0.851 65 Q CB -0.708 28.018 28.738 -0.020 0.000 0.911 65 Q HN 0.595 nan 8.270 nan 0.000 0.418 66 E N 0.888 121.077 120.200 -0.018 0.000 2.418 66 E HA -0.070 5.047 4.350 1.278 0.000 0.197 66 E C -0.052 176.542 176.600 -0.010 0.000 1.026 66 E CA 0.182 56.571 56.400 -0.017 0.000 0.862 66 E CB -0.209 29.475 29.700 -0.027 0.000 0.799 66 E HN 0.406 nan 8.360 nan 0.000 0.518 67 N N 0.638 119.335 118.700 -0.006 0.000 2.696 67 N HA -0.176 5.331 4.740 1.278 0.000 0.256 67 N C -1.584 173.935 175.510 0.016 0.000 1.031 67 N CA 0.594 53.650 53.050 0.010 0.000 0.730 67 N CB -0.959 37.535 38.487 0.012 0.000 0.894 67 N HN 0.110 nan 8.380 nan 0.000 0.544 68 V N 1.134 121.051 119.914 0.004 0.000 3.204 68 V HA 0.630 5.517 4.120 1.278 0.000 0.298 68 V C -0.935 175.121 176.094 -0.064 0.000 1.328 68 V CA -0.950 61.345 62.300 -0.008 0.000 1.035 68 V CB 2.021 33.830 31.823 -0.023 0.000 1.095 68 V HN 0.179 nan 8.190 nan 0.000 0.442 69 I N 5.300 125.807 120.570 -0.105 0.000 2.378 69 I HA 0.517 5.454 4.170 1.278 0.000 0.291 69 I C -0.506 175.351 176.117 -0.433 0.000 0.992 69 I CA -0.443 60.634 61.300 -0.372 0.000 1.154 69 I CB 1.718 39.471 38.000 -0.411 0.000 1.315 69 I HN 0.399 nan 8.210 nan 0.000 0.448 70 I N 5.817 126.020 120.570 -0.612 0.000 2.392 70 I HA 0.402 5.339 4.170 1.278 0.000 0.295 70 I C -0.965 174.709 176.117 -0.737 0.000 0.985 70 I CA -0.429 60.597 61.300 -0.457 0.000 1.221 70 I CB 1.273 39.060 38.000 -0.354 0.000 1.366 70 I HN 0.325 nan 8.210 nan 0.000 0.467 71 F N 4.821 124.644 119.950 -0.212 0.000 2.518 71 F HA 0.546 5.837 4.527 1.273 0.000 0.323 71 F C 0.138 175.914 175.800 -0.040 0.000 1.129 71 F CA -0.573 57.295 58.000 -0.220 0.000 0.920 71 F CB 1.378 40.276 39.000 -0.169 0.000 1.160 71 F HN 0.397 nan 8.300 nan 0.000 0.440 72 N N 0.197 118.953 118.700 0.093 0.000 3.277 72 N HA 0.593 6.100 4.740 1.278 0.000 0.278 72 N C -1.707 174.034 175.510 0.384 0.000 1.544 72 N CA -0.506 52.706 53.050 0.270 0.000 0.869 72 N CB 2.384 40.915 38.487 0.073 0.000 1.584 72 N HN 0.480 nan 8.380 nan 0.000 0.564 73 S N -0.607 115.411 115.700 0.529 0.000 2.607 73 S HA 0.848 6.084 4.470 1.278 0.000 0.273 73 S C -1.292 173.555 174.600 0.413 0.000 1.148 73 S CA -0.817 57.681 58.200 0.497 0.000 0.833 73 S CB 2.616 66.075 63.200 0.433 0.000 1.130 73 S HN 0.736 nan 8.310 nan 0.000 0.470 74 R N 0.229 120.862 120.500 0.222 0.000 2.739 74 R HA 0.512 5.619 4.340 1.278 0.000 0.266 74 R C -2.056 174.261 176.300 0.028 0.000 1.044 74 R CA -0.969 55.113 56.100 -0.031 0.000 0.885 74 R CB 0.555 30.519 30.300 -0.560 0.000 1.260 74 R HN 0.406 nan 8.270 nan 0.000 0.477 75 Q N 1.728 121.520 119.800 -0.014 0.000 2.312 75 Q HA 0.317 5.423 4.340 1.278 0.000 0.236 75 Q C -1.593 174.409 176.000 0.002 0.000 0.965 75 Q CA -1.907 53.915 55.803 0.032 0.000 0.894 75 Q CB 0.933 29.678 28.738 0.013 0.000 1.225 75 Q HN 0.453 nan 8.270 nan 0.000 0.478 76 P HA -0.201 nan 4.420 nan 0.000 0.216 76 P C -0.441 176.842 177.300 -0.028 0.000 1.157 76 P CA 1.590 64.717 63.100 0.046 0.000 0.880 76 P CB 0.376 32.097 31.700 0.035 0.000 0.791 77 D N -1.079 119.297 120.400 -0.041 0.000 2.462 77 D HA 0.261 5.668 4.640 1.278 0.000 0.221 77 D C 1.082 177.331 176.300 -0.085 0.000 1.173 77 D CA 0.063 54.027 54.000 -0.060 0.000 0.831 77 D CB 0.110 40.888 40.800 -0.036 0.000 1.001 77 D HN 0.128 nan 8.370 nan 0.000 0.499 78 G N 1.022 109.752 108.800 -0.115 0.000 2.552 78 G HA2 0.580 5.307 3.960 1.278 0.000 0.324 78 G HA3 0.580 5.307 3.960 1.278 0.000 0.324 78 G C -2.620 172.143 174.900 -0.229 0.000 1.217 78 G CA -1.213 43.811 45.100 -0.127 0.000 0.989 78 G HN -0.138 nan 8.290 nan 0.000 0.490 79 P HA 0.238 nan 4.420 nan 0.000 0.281 79 P C -0.833 176.345 177.300 -0.202 0.000 1.264 79 P CA -0.764 62.211 63.100 -0.208 0.000 0.824 79 P CB 1.303 32.962 31.700 -0.068 0.000 1.092 80 W N 0.737 121.998 121.300 -0.065 0.000 2.193 80 W HA 0.102 5.528 4.660 1.277 0.000 0.338 80 W C 1.121 177.637 176.519 -0.005 0.000 1.310 80 W CA -0.472 56.837 57.345 -0.060 0.000 1.243 80 W CB -0.052 29.363 29.460 -0.075 0.000 1.165 80 W HN 0.216 nan 8.180 nan 0.000 0.566 81 L N 2.000 123.407 121.223 0.306 0.000 2.822 81 L HA 0.280 5.387 4.340 1.278 0.000 0.153 81 L C 0.297 177.276 176.870 0.183 0.000 1.695 81 L CA -0.997 53.961 54.840 0.196 0.000 2.336 81 L CB -0.968 41.197 42.059 0.178 0.000 2.854 81 L HN -0.019 nan 8.230 nan 0.000 0.610 82 V N 0.872 120.870 119.914 0.140 0.000 2.446 82 V HA -0.010 4.877 4.120 1.278 0.000 0.276 82 V C 0.310 176.483 176.094 0.132 0.000 1.030 82 V CA 0.012 62.375 62.300 0.105 0.000 1.033 82 V CB 0.297 32.153 31.823 0.056 0.000 0.993 82 V HN 0.499 nan 8.190 nan 0.000 0.477 83 E N 4.337 124.599 120.200 0.103 0.000 2.316 83 E HA 0.243 5.360 4.350 1.278 0.000 0.275 83 E C -0.335 176.329 176.600 0.107 0.000 1.029 83 E CA -0.384 56.073 56.400 0.094 0.000 0.871 83 E CB 0.829 30.547 29.700 0.029 0.000 1.022 83 E HN 0.737 nan 8.360 nan 0.000 0.418 84 Q N 3.645 123.551 119.800 0.177 0.000 2.316 84 Q HA 0.386 5.493 4.340 1.278 0.000 0.264 84 Q C -1.213 174.916 176.000 0.215 0.000 0.987 84 Q CA -0.685 55.227 55.803 0.180 0.000 0.852 84 Q CB 1.227 30.103 28.738 0.229 0.000 1.287 84 Q HN 0.458 nan 8.270 nan 0.000 0.448 85 R N 1.605 122.190 120.500 0.143 0.000 2.670 85 R HA 0.694 5.801 4.340 1.278 0.000 0.289 85 R C -1.413 174.968 176.300 0.134 0.000 0.965 85 R CA -0.876 55.301 56.100 0.129 0.000 0.899 85 R CB 2.203 32.532 30.300 0.049 0.000 1.173 85 R HN 0.318 nan 8.270 nan 0.000 0.456 86 V N 1.997 122.006 119.914 0.159 0.000 2.443 86 V HA 0.261 5.148 4.120 1.278 0.000 0.293 86 V C -0.330 175.815 176.094 0.086 0.000 1.021 86 V CA -0.655 61.726 62.300 0.134 0.000 0.848 86 V CB 1.883 33.839 31.823 0.222 0.000 0.998 86 V HN 0.807 nan 8.190 nan 0.000 0.424 87 S N 3.343 119.079 115.700 0.060 0.000 2.601 87 S HA 0.384 5.621 4.470 1.278 0.000 0.271 87 S C -0.044 174.592 174.600 0.061 0.000 1.305 87 S CA -0.104 58.125 58.200 0.048 0.000 1.022 87 S CB 0.449 63.670 63.200 0.034 0.000 0.940 87 S HN 0.967 nan 8.310 nan 0.000 0.525 88 D N 0.859 121.295 120.400 0.059 0.000 4.248 88 D HA -0.124 5.283 4.640 1.278 0.000 0.248 88 D C 0.635 177.008 176.300 0.121 0.000 1.056 88 D CA 0.120 54.164 54.000 0.074 0.000 1.191 88 D CB -0.892 39.947 40.800 0.064 0.000 0.870 88 D HN 0.228 nan 8.370 nan 0.000 0.410 89 V N 3.166 123.164 119.914 0.140 0.000 2.255 89 V HA -0.276 4.611 4.120 1.278 0.000 0.247 89 V C 2.768 179.069 176.094 0.345 0.000 1.051 89 V CA 2.723 65.176 62.300 0.256 0.000 1.018 89 V CB -0.779 31.162 31.823 0.197 0.000 0.641 89 V HN 0.713 nan 8.190 nan 0.000 0.445 90 A N 0.252 123.185 122.820 0.188 0.000 1.940 90 A HA -0.304 4.783 4.320 1.278 0.000 0.219 90 A C 2.215 179.928 177.584 0.215 0.000 1.176 90 A CA 2.133 54.273 52.037 0.172 0.000 0.631 90 A CB -0.902 18.138 19.000 0.067 0.000 0.814 90 A HN 0.651 nan 8.150 nan 0.000 0.446 91 N N -0.606 118.191 118.700 0.161 0.000 2.166 91 N HA -0.192 5.315 4.740 1.278 0.000 0.186 91 N C 1.463 177.047 175.510 0.125 0.000 1.019 91 N CA 1.500 54.623 53.050 0.121 0.000 0.856 91 N CB -0.145 38.392 38.487 0.084 0.000 0.993 91 N HN 0.465 nan 8.380 nan 0.000 0.426 92 Q N -0.389 119.498 119.800 0.145 0.000 2.224 92 Q HA -0.054 5.053 4.340 1.278 0.000 0.203 92 Q C 1.335 177.287 176.000 -0.080 0.000 0.970 92 Q CA 0.898 56.715 55.803 0.024 0.000 0.865 92 Q CB -0.438 28.292 28.738 -0.013 0.000 0.922 92 Q HN 0.491 nan 8.270 nan 0.000 0.445 93 F N 0.644 120.641 119.950 0.078 0.000 2.754 93 F HA 0.280 5.571 4.527 1.274 0.000 0.297 93 F C 1.223 177.052 175.800 0.048 0.000 1.122 93 F CA -0.288 57.752 58.000 0.067 0.000 1.400 93 F CB -0.163 38.870 39.000 0.055 0.000 1.117 93 F HN -0.162 nan 8.300 nan 0.000 0.587 94 A N 0.237 123.171 122.820 0.191 0.000 2.555 94 A HA 0.390 5.477 4.320 1.278 0.000 0.233 94 A C 1.502 179.139 177.584 0.088 0.000 1.060 94 A CA 1.069 53.178 52.037 0.120 0.000 0.759 94 A CB -0.654 18.398 19.000 0.088 0.000 0.995 94 A HN 0.808 nan 8.150 nan 0.000 0.506 95 G N 0.454 109.298 108.800 0.074 0.000 2.659 95 G HA2 -0.134 4.593 3.960 1.278 0.000 0.202 95 G HA3 -0.134 4.593 3.960 1.278 0.000 0.202 95 G C -0.008 174.929 174.900 0.062 0.000 1.186 95 G CA 0.089 45.223 45.100 0.057 0.000 0.783 95 G HN 0.896 nan 8.290 nan 0.000 0.521 96 I N 2.647 123.266 120.570 0.081 0.000 2.406 96 I HA 0.508 5.445 4.170 1.278 0.000 0.290 96 I C -1.090 175.085 176.117 0.098 0.000 0.999 96 I CA -0.874 60.475 61.300 0.082 0.000 1.124 96 I CB 1.431 39.482 38.000 0.085 0.000 1.289 96 I HN 0.159 nan 8.210 nan 0.000 0.441 97 D N 3.665 124.109 120.400 0.073 0.000 2.269 97 D HA 0.557 5.964 4.640 1.278 0.000 0.244 97 D C 0.980 177.311 176.300 0.051 0.000 0.992 97 D CA 0.102 54.139 54.000 0.062 0.000 0.894 97 D CB 2.552 43.379 40.800 0.045 0.000 1.248 97 D HN 0.789 nan 8.370 nan 0.000 0.468 98 G N 1.244 110.067 108.800 0.038 0.000 2.284 98 G HA2 -0.269 4.458 3.960 1.278 0.000 0.247 98 G HA3 -0.269 4.458 3.960 1.278 0.000 0.247 98 G C 0.373 175.296 174.900 0.039 0.000 1.012 98 G CA 1.228 46.345 45.100 0.030 0.000 0.618 98 G HN 0.688 nan 8.290 nan 0.000 0.521 99 K N -1.317 119.118 120.400 0.059 0.000 2.428 99 K HA 0.901 5.988 4.320 1.278 0.000 0.279 99 K C -0.697 175.963 176.600 0.101 0.000 1.041 99 K CA -0.460 55.867 56.287 0.067 0.000 0.887 99 K CB 1.435 33.973 32.500 0.063 0.000 1.535 99 K HN 1.642 nan 8.250 nan 0.000 0.417 100 A N 0.637 123.497 122.820 0.067 0.000 2.597 100 A HA 0.629 5.716 4.320 1.278 0.000 0.292 100 A C -1.616 175.912 177.584 -0.094 0.000 1.057 100 A CA -0.940 51.149 52.037 0.087 0.000 0.674 100 A CB 1.567 20.758 19.000 0.318 0.000 1.278 100 A HN 0.868 nan 8.150 nan 0.000 0.416 101 M N 0.432 119.959 119.600 -0.122 0.000 2.324 101 M HA 0.766 6.013 4.480 1.278 0.000 0.288 101 M C -1.946 174.221 176.300 -0.222 0.000 1.097 101 M CA -0.719 54.384 55.300 -0.328 0.000 0.928 101 M CB 1.998 34.295 32.600 -0.505 0.000 1.648 101 M HN 0.330 nan 8.290 nan 0.000 0.460 102 V N 2.521 122.319 119.914 -0.193 0.000 2.357 102 V HA 0.555 5.442 4.120 1.278 0.000 0.284 102 V C -0.260 175.831 176.094 -0.004 0.000 1.018 102 V CA -0.234 62.051 62.300 -0.025 0.000 0.841 102 V CB 1.675 33.550 31.823 0.086 0.000 0.991 102 V HN 1.002 nan 8.190 nan 0.000 0.437 103 T N 4.553 119.084 114.554 -0.038 0.000 2.797 103 T HA 0.622 5.739 4.350 1.278 0.000 0.279 103 T C -0.396 174.275 174.700 -0.049 0.000 0.991 103 T CA -0.402 61.631 62.100 -0.112 0.000 0.979 103 T CB 1.750 70.502 68.868 -0.194 0.000 0.943 103 T HN 0.336 nan 8.240 nan 0.000 0.444 104 V N 4.097 123.942 119.914 -0.115 0.000 2.409 104 V HA 0.498 5.385 4.120 1.278 0.000 0.291 104 V C -0.958 175.056 176.094 -0.133 0.000 1.020 104 V CA -0.897 61.386 62.300 -0.029 0.000 0.848 104 V CB 0.948 32.761 31.823 -0.017 0.000 0.990 104 V HN 0.784 nan 8.190 nan 0.000 0.430 105 F N 2.535 122.454 119.950 -0.053 0.000 2.404 105 F HA 0.407 5.723 4.527 1.314 0.000 0.354 105 F C 0.482 176.163 175.800 -0.199 0.000 1.122 105 F CA -0.625 57.257 58.000 -0.197 0.000 1.080 105 F CB 1.186 39.907 39.000 -0.466 0.000 1.131 105 F HN 0.427 nan 8.300 nan 0.000 0.471 106 D N 2.927 123.393 120.400 0.110 0.000 2.365 106 D HA 0.089 5.496 4.640 1.278 0.000 0.237 106 D C 0.101 176.429 176.300 0.048 0.000 1.190 106 D CA 0.010 54.099 54.000 0.147 0.000 0.867 106 D CB 0.187 41.119 40.800 0.220 0.000 1.050 106 D HN 0.636 nan 8.370 nan 0.000 0.491 107 H N 2.439 121.550 119.070 0.067 0.000 2.507 107 H HA 0.280 5.605 4.556 1.281 0.000 0.294 107 H C 1.588 176.896 175.328 -0.033 0.000 1.064 107 H CA -0.111 55.954 56.048 0.028 0.000 1.138 107 H CB 0.785 30.561 29.762 0.024 0.000 1.515 107 H HN 0.700 nan 8.280 nan 0.000 0.547 108 G N 1.890 110.706 108.800 0.027 0.000 4.655 108 G HA2 -0.464 4.262 3.960 1.278 0.000 0.220 108 G HA3 -0.464 4.262 3.960 1.278 0.000 0.220 108 G C 1.245 176.102 174.900 -0.071 0.000 1.403 108 G CA 0.806 45.894 45.100 -0.019 0.000 0.931 108 G HN 0.575 nan 8.290 nan 0.000 0.654 109 D N 1.142 121.516 120.400 -0.042 0.000 2.346 109 D HA 0.263 5.670 4.640 1.278 0.000 0.206 109 D C 0.981 177.233 176.300 -0.079 0.000 1.001 109 D CA 1.057 55.022 54.000 -0.057 0.000 0.871 109 D CB 0.236 41.015 40.800 -0.034 0.000 0.943 109 D HN 0.645 nan 8.370 nan 0.000 0.518 110 K N -1.285 119.073 120.400 -0.069 0.000 2.522 110 K HA 0.409 5.496 4.320 1.278 0.000 0.275 110 K C -1.539 175.032 176.600 -0.048 0.000 1.006 110 K CA -0.794 55.475 56.287 -0.030 0.000 0.890 110 K CB 1.933 34.468 32.500 0.057 0.000 1.475 110 K HN -0.124 nan 8.250 nan 0.000 0.441 111 Y N 1.226 121.639 120.300 0.188 0.000 2.328 111 Y HA 0.199 5.516 4.550 1.278 0.000 0.336 111 Y C -0.156 175.807 175.900 0.105 0.000 0.960 111 Y CA -0.701 57.475 58.100 0.127 0.000 1.134 111 Y CB 2.202 40.749 38.460 0.145 0.000 1.166 111 Y HN 0.397 nan 8.280 nan 0.000 0.464 112 Q N 3.620 123.550 119.800 0.217 0.000 2.296 112 Q HA 0.485 5.592 4.340 1.278 0.000 0.257 112 Q C -1.612 174.524 176.000 0.227 0.000 0.942 112 Q CA -0.574 55.339 55.803 0.183 0.000 0.939 112 Q CB 1.037 29.852 28.738 0.128 0.000 1.198 112 Q HN 0.543 nan 8.270 nan 0.000 0.429 113 V N 5.068 125.061 119.914 0.132 0.000 2.370 113 V HA 0.353 5.240 4.120 1.278 0.000 0.283 113 V C -0.405 175.754 176.094 0.109 0.000 1.023 113 V CA -0.691 61.683 62.300 0.122 0.000 0.857 113 V CB 1.576 33.449 31.823 0.083 0.000 0.985 113 V HN 0.584 nan 8.190 nan 0.000 0.443 114 V N 6.606 126.602 119.914 0.138 0.000 2.384 114 V HA 0.482 5.369 4.120 1.278 0.000 0.287 114 V C -0.093 176.015 176.094 0.023 0.000 1.020 114 V CA -0.415 61.941 62.300 0.094 0.000 0.850 114 V CB 1.797 33.725 31.823 0.175 0.000 0.987 114 V HN 0.682 nan 8.190 nan 0.000 0.436 115 I N 5.982 126.527 120.570 -0.042 0.000 2.307 115 I HA 0.391 5.328 4.170 1.278 0.000 0.289 115 I C 0.752 176.790 176.117 -0.131 0.000 1.021 115 I CA 0.043 61.249 61.300 -0.157 0.000 1.224 115 I CB 0.780 38.555 38.000 -0.374 0.000 1.376 115 I HN 0.773 nan 8.210 nan 0.000 0.470 116 N N 4.923 123.570 118.700 -0.088 0.000 2.213 116 N HA -0.294 5.213 4.740 1.278 0.000 0.179 116 N C 0.638 176.143 175.510 -0.008 0.000 0.626 116 N CA 2.093 55.124 53.050 -0.030 0.000 1.436 116 N CB -0.424 38.066 38.487 0.005 0.000 1.439 116 N HN 0.678 nan 8.380 nan 0.000 0.407 117 E N 1.109 121.312 120.200 0.005 0.000 2.562 117 E HA 0.151 5.268 4.350 1.278 0.000 0.214 117 E C 0.115 176.725 176.600 0.015 0.000 0.979 117 E CA -0.094 56.318 56.400 0.020 0.000 1.002 117 E CB 0.964 30.679 29.700 0.025 0.000 1.048 117 E HN 0.238 nan 8.360 nan 0.000 0.488 118 K N 1.821 122.220 120.400 -0.001 0.000 2.213 118 K HA 0.212 5.299 4.320 1.278 0.000 0.270 118 K C -0.736 175.864 176.600 -0.001 0.000 1.002 118 K CA -0.211 56.074 56.287 -0.004 0.000 0.868 118 K CB 1.234 33.726 32.500 -0.013 0.000 1.093 118 K HN -0.223 nan 8.250 nan 0.000 0.454 119 T N 3.609 118.164 114.554 0.002 0.000 2.738 119 T HA -0.009 5.108 4.350 1.278 0.000 0.293 119 T C 1.023 175.716 174.700 -0.013 0.000 0.913 119 T CA -0.210 61.892 62.100 0.004 0.000 1.103 119 T CB 0.988 69.850 68.868 -0.010 0.000 0.880 119 T HN 0.504 nan 8.240 nan 0.000 0.526 120 V N 5.153 125.057 119.914 -0.016 0.000 2.788 120 V HA 0.452 5.339 4.120 1.278 0.000 0.251 120 V C 0.517 176.552 176.094 -0.100 0.000 1.068 120 V CA 1.002 63.285 62.300 -0.027 0.000 1.090 120 V CB -0.304 31.537 31.823 0.030 0.000 0.710 120 V HN 0.827 nan 8.190 nan 0.000 0.467 121 I N -0.806 119.678 120.570 -0.142 0.000 2.763 121 I HA 0.315 5.252 4.170 1.278 0.000 0.292 121 I C -1.852 174.200 176.117 -0.109 0.000 1.610 121 I CA -0.672 60.506 61.300 -0.203 0.000 1.002 121 I CB 1.820 39.512 38.000 -0.513 0.000 1.416 121 I HN -0.118 nan 8.210 nan 0.000 0.479 122 Q N 5.725 125.491 119.800 -0.057 0.000 2.506 122 Q HA 0.222 5.329 4.340 1.278 0.000 0.242 122 Q C -1.431 174.591 176.000 0.036 0.000 1.060 122 Q CA -0.367 55.448 55.803 0.019 0.000 0.826 122 Q CB 1.168 29.911 28.738 0.008 0.000 1.169 122 Q HN 0.540 nan 8.270 nan 0.000 0.521 123 Y N 2.135 122.404 120.300 -0.052 0.000 2.531 123 Y HA 0.059 5.378 4.550 1.281 0.000 0.347 123 Y C 0.041 175.962 175.900 0.034 0.000 1.024 123 Y CA 0.104 58.190 58.100 -0.024 0.000 1.306 123 Y CB 0.706 39.175 38.460 0.016 0.000 1.149 123 Y HN 0.270 nan 8.280 nan 0.000 0.527 124 T N 7.566 121.906 114.554 -0.358 0.000 2.817 124 T HA 0.079 5.196 4.350 1.278 0.000 0.295 124 T C -0.037 174.398 174.700 -0.442 0.000 0.958 124 T CA -0.346 61.577 62.100 -0.295 0.000 1.157 124 T CB 0.005 68.727 68.868 -0.244 0.000 0.898 124 T HN 0.529 nan 8.240 nan 0.000 0.536 125 K N 3.145 123.454 120.400 -0.152 0.000 2.436 125 K HA 0.057 5.144 4.320 1.278 0.000 0.275 125 K C 1.189 177.780 176.600 -0.017 0.000 0.999 125 K CA 0.060 56.351 56.287 0.006 0.000 0.980 125 K CB 0.595 33.088 32.500 -0.011 0.000 0.919 125 K HN 0.665 nan 8.250 nan 0.000 0.484 126 Q N 1.278 121.143 119.800 0.108 0.000 2.316 126 Q HA 0.229 5.336 4.340 1.278 0.000 0.235 126 Q C -0.026 176.049 176.000 0.125 0.000 0.863 126 Q CA 0.359 56.217 55.803 0.091 0.000 0.939 126 Q CB 0.736 29.555 28.738 0.134 0.000 1.108 126 Q HN 0.505 nan 8.270 nan 0.000 0.522 127 I N 1.089 121.764 120.570 0.174 0.000 2.571 127 I HA 0.215 5.152 4.170 1.278 0.000 0.289 127 I C -0.376 175.832 176.117 0.152 0.000 1.115 127 I CA -0.733 60.661 61.300 0.156 0.000 1.045 127 I CB 2.195 40.309 38.000 0.190 0.000 1.238 127 I HN -0.049 nan 8.210 nan 0.000 0.424 128 S N 4.094 119.854 115.700 0.100 0.000 2.747 128 S HA 1.024 6.260 4.470 1.278 0.000 0.300 128 S C -0.043 174.611 174.600 0.089 0.000 1.121 128 S CA -0.063 58.182 58.200 0.075 0.000 0.995 128 S CB 2.252 65.472 63.200 0.033 0.000 1.113 128 S HN 1.337 nan 8.310 nan 0.000 0.547 129 G N -0.486 108.361 108.800 0.078 0.000 2.371 129 G HA2 0.314 5.041 3.960 1.278 0.000 0.663 129 G HA3 0.314 5.041 3.960 1.278 0.000 0.663 129 G C -1.131 173.834 174.900 0.108 0.000 1.311 129 G CA -0.540 44.611 45.100 0.084 0.000 0.985 129 G HN 1.657 nan 8.290 nan 0.000 0.566 130 L N -1.728 119.553 121.223 0.096 0.000 2.439 130 L HA 0.847 5.954 4.340 1.278 0.000 0.261 130 L C 0.656 177.597 176.870 0.118 0.000 1.153 130 L CA -0.507 54.396 54.840 0.104 0.000 0.808 130 L CB 0.598 42.703 42.059 0.077 0.000 1.126 130 L HN 0.536 nan 8.230 nan 0.000 0.460 131 T N 1.104 115.730 114.554 0.119 0.000 2.728 131 T HA 0.191 5.308 4.350 1.278 0.000 0.296 131 T C 0.973 175.713 174.700 0.066 0.000 0.940 131 T CA 0.142 62.303 62.100 0.102 0.000 1.013 131 T CB 1.043 69.962 68.868 0.085 0.000 0.912 131 T HN 0.835 nan 8.240 nan 0.000 0.484 132 S N 2.804 118.547 115.700 0.072 0.000 2.492 132 S HA 0.201 5.438 4.470 1.278 0.000 0.218 132 S C 0.854 175.462 174.600 0.013 0.000 1.016 132 S CA 0.236 58.460 58.200 0.040 0.000 0.916 132 S CB 0.132 63.357 63.200 0.042 0.000 0.791 132 S HN 0.827 nan 8.310 nan 0.000 0.513 133 S N -0.290 115.447 115.700 0.060 0.000 2.625 133 S HA 0.755 5.992 4.470 1.278 0.000 0.271 133 S C -1.343 173.366 174.600 0.182 0.000 1.161 133 S CA -0.991 57.236 58.200 0.045 0.000 0.820 133 S CB 1.274 64.475 63.200 0.002 0.000 1.137 133 S HN 0.235 nan 8.310 nan 0.000 0.470 134 L N 1.226 122.545 121.223 0.161 0.000 2.376 134 L HA 0.907 6.014 4.340 1.278 0.000 0.258 134 L C -0.573 176.512 176.870 0.359 0.000 1.013 134 L CA -0.766 54.237 54.840 0.272 0.000 0.822 134 L CB 2.398 44.557 42.059 0.167 0.000 1.388 134 L HN 1.083 nan 8.230 nan 0.000 0.413 135 S N 0.099 116.050 115.700 0.418 0.000 2.570 135 S HA 0.668 5.905 4.470 1.278 0.000 0.270 135 S C -1.852 172.952 174.600 0.340 0.000 1.149 135 S CA -0.674 57.758 58.200 0.387 0.000 0.837 135 S CB 2.215 65.717 63.200 0.505 0.000 1.124 135 S HN 0.573 nan 8.310 nan 0.000 0.465 136 Y N 2.420 122.819 120.300 0.165 0.000 2.322 136 Y HA 0.700 6.025 4.550 1.291 0.000 0.324 136 Y C -1.463 174.515 175.900 0.129 0.000 1.027 136 Y CA -1.233 56.937 58.100 0.117 0.000 1.179 136 Y CB 1.211 39.752 38.460 0.136 0.000 1.136 136 Y HN 0.907 nan 8.280 nan 0.000 0.449 137 N N 4.013 122.736 118.700 0.039 0.000 2.361 137 N HA 0.888 6.395 4.740 1.278 0.000 0.302 137 N C -1.611 173.807 175.510 -0.153 0.000 1.074 137 N CA 0.201 53.188 53.050 -0.105 0.000 0.850 137 N CB 1.975 40.512 38.487 0.084 0.000 1.228 137 N HN 0.996 nan 8.380 nan 0.000 0.491 138 A N 0.380 123.074 122.820 -0.210 0.000 2.549 138 A HA 0.427 5.514 4.320 1.278 0.000 0.297 138 A C -0.372 177.141 177.584 -0.117 0.000 0.983 138 A CA -0.627 51.334 52.037 -0.127 0.000 0.654 138 A CB -0.342 18.596 19.000 -0.102 0.000 1.319 138 A HN 0.650 nan 8.150 nan 0.000 0.428 139 T N -1.272 113.245 114.554 -0.062 0.000 2.788 139 T HA 0.484 5.601 4.350 1.278 0.000 0.280 139 T C 0.762 175.439 174.700 -0.039 0.000 0.984 139 T CA 0.364 62.437 62.100 -0.045 0.000 0.972 139 T CB 0.972 69.824 68.868 -0.027 0.000 1.039 139 T HN 0.656 nan 8.240 nan 0.000 0.530 140 E N -0.190 119.995 120.200 -0.025 0.000 2.435 140 E HA -0.066 5.051 4.350 1.278 0.000 0.195 140 E C 1.319 177.916 176.600 -0.005 0.000 1.029 140 E CA 0.554 56.947 56.400 -0.011 0.000 0.865 140 E CB 0.157 29.853 29.700 -0.007 0.000 0.833 140 E HN 0.627 nan 8.360 nan 0.000 0.510 141 E N -0.799 119.394 120.200 -0.012 0.000 2.372 141 E HA 0.016 5.133 4.350 1.278 0.000 0.201 141 E C 1.413 178.001 176.600 -0.021 0.000 0.938 141 E CA 0.956 57.348 56.400 -0.013 0.000 0.944 141 E CB 0.536 30.229 29.700 -0.013 0.000 0.937 141 E HN 0.207 nan 8.360 nan 0.000 0.495 142 T N -1.821 112.717 114.554 -0.027 0.000 3.182 142 T HA 0.222 5.339 4.350 1.278 0.000 0.277 142 T C 0.684 175.347 174.700 -0.062 0.000 1.013 142 T CA -0.340 61.734 62.100 -0.043 0.000 0.900 142 T CB 0.311 69.154 68.868 -0.041 0.000 1.098 142 T HN -0.127 nan 8.240 nan 0.000 0.543 143 S N 1.447 117.121 115.700 -0.043 0.000 2.576 143 S HA 0.339 5.576 4.470 1.278 0.000 0.276 143 S C 1.443 175.958 174.600 -0.142 0.000 1.339 143 S CA -0.773 57.396 58.200 -0.053 0.000 1.039 143 S CB 0.017 63.265 63.200 0.080 0.000 0.902 143 S HN 0.542 nan 8.310 nan 0.000 0.516 144 I N 0.827 121.185 120.570 -0.355 0.000 3.428 144 I HA 0.312 5.249 4.170 1.278 0.000 0.286 144 I C -0.499 175.384 176.117 -0.390 0.000 1.287 144 I CA 0.066 61.061 61.300 -0.507 0.000 1.396 144 I CB -0.111 37.371 38.000 -0.864 0.000 1.062 144 I HN 0.246 nan 8.210 nan 0.000 0.471 145 F N 0.962 120.837 119.950 -0.126 0.000 2.572 145 F HA 0.547 5.857 4.527 1.305 0.000 0.342 145 F C 0.996 176.798 175.800 0.003 0.000 1.064 145 F CA -1.814 56.113 58.000 -0.121 0.000 1.008 145 F CB 0.805 39.640 39.000 -0.275 0.000 1.303 145 F HN -0.230 nan 8.300 nan 0.000 0.492 146 S N -0.232 115.599 115.700 0.219 0.000 2.589 146 S HA 0.097 5.334 4.470 1.278 0.000 0.265 146 S C 1.409 176.160 174.600 0.251 0.000 1.342 146 S CA 0.198 58.495 58.200 0.161 0.000 1.005 146 S CB 0.789 64.046 63.200 0.094 0.000 0.909 146 S HN 0.793 nan 8.310 nan 0.000 0.555 147 T N -1.111 113.560 114.554 0.194 0.000 2.803 147 T HA -0.077 5.040 4.350 1.278 0.000 0.269 147 T C 0.551 175.422 174.700 0.285 0.000 1.052 147 T CA 0.906 63.132 62.100 0.209 0.000 1.136 147 T CB -0.315 68.622 68.868 0.114 0.000 0.864 147 T HN 0.293 nan 8.240 nan 0.000 0.467 148 V N 1.355 121.399 119.914 0.218 0.000 2.495 148 V HA 0.626 5.513 4.120 1.278 0.000 0.298 148 V C -0.524 175.655 176.094 0.142 0.000 1.031 148 V CA -0.995 61.428 62.300 0.204 0.000 0.871 148 V CB 2.019 33.916 31.823 0.123 0.000 0.988 148 V HN 0.220 nan 8.190 nan 0.000 0.432 149 V N 3.809 123.804 119.914 0.135 0.000 2.487 149 V HA 0.453 5.340 4.120 1.278 0.000 0.298 149 V C -0.385 175.775 176.094 0.111 0.000 1.028 149 V CA -0.744 61.560 62.300 0.007 0.000 0.860 149 V CB 2.084 33.748 31.823 -0.264 0.000 0.991 149 V HN 0.943 nan 8.190 nan 0.000 0.427 150 E N 3.028 123.297 120.200 0.115 0.000 2.259 150 E HA 0.655 5.772 4.350 1.278 0.000 0.281 150 E C -0.077 176.635 176.600 0.187 0.000 1.027 150 E CA -0.016 56.457 56.400 0.122 0.000 0.838 150 E CB 1.520 31.236 29.700 0.025 0.000 1.066 150 E HN 0.855 nan 8.360 nan 0.000 0.401 151 A N 2.810 125.702 122.820 0.121 0.000 2.318 151 A HA 0.619 5.706 4.320 1.278 0.000 0.324 151 A C -0.929 176.674 177.584 0.033 0.000 1.170 151 A CA -0.700 51.316 52.037 -0.036 0.000 0.810 151 A CB 0.906 19.811 19.000 -0.157 0.000 1.198 151 A HN 0.405 nan 8.150 nan 0.000 0.484 152 V N 2.615 122.510 119.914 -0.032 0.000 2.483 152 V HA 0.603 5.490 4.120 1.278 0.000 0.297 152 V C 0.272 176.196 176.094 -0.284 0.000 1.027 152 V CA -0.272 61.943 62.300 -0.142 0.000 0.855 152 V CB 1.794 33.545 31.823 -0.120 0.000 0.995 152 V HN 1.069 nan 8.190 nan 0.000 0.424 153 T N 1.385 115.766 114.554 -0.288 0.000 2.859 153 T HA 0.738 5.855 4.350 1.278 0.000 0.281 153 T C -1.078 173.374 174.700 -0.414 0.000 1.005 153 T CA -0.553 61.406 62.100 -0.236 0.000 1.025 153 T CB 1.250 70.099 68.868 -0.032 0.000 0.977 153 T HN 0.368 nan 8.240 nan 0.000 0.458 154 Y N 1.653 121.942 120.300 -0.019 0.000 2.388 154 Y HA 0.523 5.671 4.550 0.997 0.000 0.328 154 Y C 0.982 176.886 175.900 0.007 0.000 0.963 154 Y CA -0.860 57.236 58.100 -0.007 0.000 1.240 154 Y CB 1.545 39.994 38.460 -0.018 0.000 1.118 154 Y HN 1.013 nan 8.280 nan 0.000 0.484 155 T N -1.829 112.795 114.554 0.117 0.000 2.940 155 T HA 0.652 5.769 4.350 1.278 0.000 0.288 155 T C 0.879 175.629 174.700 0.083 0.000 1.045 155 T CA -0.519 61.635 62.100 0.090 0.000 1.018 155 T CB 1.666 70.570 68.868 0.061 0.000 1.151 155 T HN 1.099 nan 8.240 nan 0.000 0.529 156 G N 0.134 108.977 108.800 0.072 0.000 2.153 156 G HA2 -0.211 4.516 3.960 1.278 0.000 0.252 156 G HA3 -0.211 4.516 3.960 1.278 0.000 0.252 156 G C 0.667 175.607 174.900 0.067 0.000 0.994 156 G CA 0.226 45.363 45.100 0.062 0.000 0.698 156 G HN 0.623 nan 8.290 nan 0.000 0.521 157 L N -0.129 121.142 121.223 0.081 0.000 2.109 157 L HA 0.292 5.399 4.340 1.278 0.000 0.207 157 L C 2.453 179.366 176.870 0.071 0.000 1.086 157 L CA 1.986 56.875 54.840 0.081 0.000 0.760 157 L CB -1.663 40.456 42.059 0.100 0.000 0.910 157 L HN 0.626 nan 8.230 nan 0.000 0.437 158 A N 0.000 122.863 122.820 0.072 0.000 2.254 158 A HA 0.000 5.087 4.320 1.278 0.000 0.244 158 A CA 0.000 52.074 52.037 0.062 0.000 0.836 158 A CB 0.000 19.039 19.000 0.065 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486