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 1a95_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVCISS YDHDNQRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPISGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.649 176.600 0.082 0.000 1.382 3 E CA 0.000 56.424 56.400 0.040 0.000 0.976 3 E CB 0.000 29.723 29.700 0.039 0.000 0.812 4 K N 0.326 120.773 120.400 0.079 0.000 2.375 4 K HA 0.647 4.967 4.320 -0.000 0.000 0.249 4 K C -1.432 175.223 176.600 0.092 0.000 0.942 4 K CA -1.115 55.245 56.287 0.120 0.000 0.806 4 K CB 2.422 34.991 32.500 0.115 0.000 1.227 4 K HN 0.624 nan 8.250 nan 0.000 0.430 5 Y N 3.969 124.228 120.300 -0.069 0.000 2.593 5 Y HA 0.265 4.815 4.550 -0.000 0.000 0.331 5 Y C -0.592 175.196 175.900 -0.186 0.000 0.986 5 Y CA -1.050 56.969 58.100 -0.135 0.000 1.262 5 Y CB 0.409 38.748 38.460 -0.201 0.000 1.098 5 Y HN 0.387 nan 8.280 nan 0.000 0.506 6 I N 7.244 127.562 120.570 -0.419 0.000 2.533 6 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 6 I C -0.317 175.515 176.117 -0.476 0.000 1.109 6 I CA -0.293 60.789 61.300 -0.365 0.000 1.412 6 I CB 0.659 38.506 38.000 -0.254 0.000 1.396 6 I HN 0.278 nan 8.210 nan 0.000 0.543 7 V N 6.155 125.845 119.914 -0.372 0.000 2.349 7 V HA 0.257 4.377 4.120 -0.000 0.000 0.284 7 V C 0.587 176.506 176.094 -0.291 0.000 1.014 7 V CA -0.702 61.431 62.300 -0.279 0.000 0.826 7 V CB 1.524 33.217 31.823 -0.217 0.000 1.009 7 V HN 0.913 nan 8.190 nan 0.000 0.431 8 T N -0.005 114.431 114.554 -0.196 0.000 2.816 8 T HA 0.237 4.587 4.350 -0.000 0.000 0.282 8 T C 0.843 175.474 174.700 -0.115 0.000 0.993 8 T CA -0.229 61.768 62.100 -0.172 0.000 0.994 8 T CB 0.950 69.786 68.868 -0.052 0.000 1.025 8 T HN 0.521 nan 8.240 nan 0.000 0.529 9 W N 0.301 121.596 121.300 -0.009 0.000 2.358 9 W HA -0.035 4.625 4.660 -0.000 0.000 0.303 9 W C 2.191 178.715 176.519 0.007 0.000 1.208 9 W CA 0.983 58.343 57.345 0.026 0.000 1.274 9 W CB -0.404 29.079 29.460 0.038 0.000 1.138 9 W HN 0.712 nan 8.180 nan 0.000 0.515 10 D N -0.240 120.290 120.400 0.216 0.000 2.104 10 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 10 D C 2.131 178.435 176.300 0.006 0.000 0.994 10 D CA 1.555 55.612 54.000 0.094 0.000 0.830 10 D CB -0.552 40.281 40.800 0.055 0.000 0.959 10 D HN 0.076 nan 8.370 nan 0.000 0.452 11 M N 0.089 119.668 119.600 -0.034 0.000 2.132 11 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 11 M C 2.343 178.487 176.300 -0.260 0.000 1.065 11 M CA 0.612 55.808 55.300 -0.174 0.000 1.122 11 M CB -0.956 31.596 32.600 -0.080 0.000 1.365 11 M HN 0.062 nan 8.290 nan 0.000 0.411 12 L N 0.760 121.985 121.223 0.004 0.000 2.046 12 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 12 L C 2.492 179.403 176.870 0.068 0.000 1.077 12 L CA 1.964 56.876 54.840 0.120 0.000 0.747 12 L CB -0.893 41.272 42.059 0.178 0.000 0.896 12 L HN 0.393 nan 8.230 nan 0.000 0.432 13 Q N -0.633 119.213 119.800 0.076 0.000 2.124 13 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 13 Q C 2.251 178.247 176.000 -0.008 0.000 0.977 13 Q CA 2.021 57.863 55.803 0.064 0.000 0.850 13 Q CB -0.167 28.622 28.738 0.085 0.000 0.901 13 Q HN 0.674 nan 8.270 nan 0.000 0.429 14 I N 0.174 120.687 120.570 -0.095 0.000 2.202 14 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 14 I C 2.080 178.141 176.117 -0.092 0.000 1.091 14 I CA 1.001 62.225 61.300 -0.127 0.000 1.368 14 I CB -0.395 37.481 38.000 -0.206 0.000 1.058 14 I HN 0.341 nan 8.210 nan 0.000 0.410 15 H N 0.659 119.719 119.070 -0.017 0.000 2.387 15 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 15 H C 2.336 177.613 175.328 -0.085 0.000 1.090 15 H CA 1.399 57.399 56.048 -0.080 0.000 1.332 15 H CB -0.475 29.179 29.762 -0.180 0.000 1.386 15 H HN 0.342 nan 8.280 nan 0.000 0.516 16 A N 1.332 124.185 122.820 0.054 0.000 1.933 16 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 16 A C 2.492 180.080 177.584 0.007 0.000 1.175 16 A CA 1.262 53.310 52.037 0.019 0.000 0.628 16 A CB -0.335 18.688 19.000 0.039 0.000 0.814 16 A HN 0.296 nan 8.150 nan 0.000 0.444 17 R N -0.781 119.726 120.500 0.012 0.000 2.115 17 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 17 R C 2.016 178.319 176.300 0.006 0.000 1.100 17 R CA 1.439 57.543 56.100 0.007 0.000 0.980 17 R CB -0.164 30.140 30.300 0.006 0.000 0.875 17 R HN 0.348 nan 8.270 nan 0.000 0.445 18 K N 0.447 120.854 120.400 0.010 0.000 2.148 18 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 18 K C 1.774 178.368 176.600 -0.011 0.000 1.050 18 K CA 0.667 56.958 56.287 0.006 0.000 0.942 18 K CB -0.103 32.411 32.500 0.023 0.000 0.724 18 K HN 0.004 nan 8.250 nan 0.000 0.446 19 L N 0.112 121.322 121.223 -0.022 0.000 2.131 19 L HA 0.064 4.404 4.340 -0.000 0.000 0.206 19 L C 1.920 178.779 176.870 -0.018 0.000 1.087 19 L CA 1.565 56.382 54.840 -0.039 0.000 0.767 19 L CB -0.646 41.372 42.059 -0.067 0.000 0.917 19 L HN 0.129 nan 8.230 nan 0.000 0.441 20 A N -0.751 122.062 122.820 -0.011 0.000 1.972 20 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 20 A C 2.451 180.051 177.584 0.027 0.000 1.169 20 A CA 1.810 53.848 52.037 0.003 0.000 0.635 20 A CB -1.054 17.948 19.000 0.003 0.000 0.810 20 A HN 0.654 nan 8.150 nan 0.000 0.446 21 S N -0.177 115.536 115.700 0.020 0.000 2.447 21 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 21 S C 1.859 176.480 174.600 0.036 0.000 1.006 21 S CA 1.138 59.353 58.200 0.025 0.000 0.957 21 S CB -0.366 62.842 63.200 0.014 0.000 0.773 21 S HN 0.659 nan 8.310 nan 0.000 0.507 22 R N 0.594 121.117 120.500 0.038 0.000 2.161 22 R HA 0.322 4.662 4.340 -0.000 0.000 0.213 22 R C 1.688 178.055 176.300 0.111 0.000 1.055 22 R CA 0.690 56.823 56.100 0.056 0.000 0.996 22 R CB -0.400 29.925 30.300 0.040 0.000 0.901 22 R HN 0.394 nan 8.270 nan 0.000 0.456 23 L N 0.854 122.158 121.223 0.135 0.000 2.610 23 L HA 0.082 4.422 4.340 -0.000 0.000 0.232 23 L C 0.458 177.539 176.870 0.352 0.000 1.149 23 L CA -0.007 54.994 54.840 0.270 0.000 0.872 23 L CB -0.173 41.962 42.059 0.126 0.000 0.992 23 L HN 0.113 nan 8.230 nan 0.000 0.447 24 M N 0.419 120.124 119.600 0.175 0.000 2.242 24 M HA 0.291 4.771 4.480 -0.000 0.000 0.344 24 M C -2.001 174.327 176.300 0.047 0.000 1.140 24 M CA -1.802 53.566 55.300 0.114 0.000 1.160 24 M CB -0.031 32.605 32.600 0.060 0.000 1.491 24 M HN -0.243 nan 8.290 nan 0.000 0.459 25 P HA 0.192 nan 4.420 nan 0.000 0.274 25 P C 0.353 177.661 177.300 0.014 0.000 1.256 25 P CA -0.284 62.805 63.100 -0.018 0.000 0.795 25 P CB 0.424 32.078 31.700 -0.076 0.000 1.038 26 S N -1.188 114.548 115.700 0.061 0.000 2.558 26 S HA -0.018 4.452 4.470 -0.000 0.000 0.217 26 S C 1.189 175.811 174.600 0.037 0.000 0.975 26 S CA 0.363 58.662 58.200 0.165 0.000 0.912 26 S CB -0.584 62.697 63.200 0.135 0.000 0.776 26 S HN 0.279 nan 8.310 nan 0.000 0.526 27 E N 2.357 122.510 120.200 -0.078 0.000 2.208 27 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 27 E C 2.127 178.592 176.600 -0.225 0.000 0.988 27 E CA 1.178 57.508 56.400 -0.117 0.000 0.828 27 E CB -0.359 29.279 29.700 -0.103 0.000 0.763 27 E HN 0.951 nan 8.360 nan 0.000 0.478 28 Q N -0.684 118.855 119.800 -0.435 0.000 2.488 28 Q HA -0.075 4.265 4.340 -0.000 0.000 0.211 28 Q C -0.311 175.242 176.000 -0.745 0.000 0.967 28 Q CA 0.339 55.742 55.803 -0.665 0.000 0.926 28 Q CB -0.112 28.072 28.738 -0.923 0.000 0.992 28 Q HN 0.237 nan 8.270 nan 0.000 0.506 29 W N 1.119 122.344 121.300 -0.124 0.000 2.475 29 W HA 0.417 5.077 4.660 -0.000 0.000 0.317 29 W C 0.699 177.050 176.519 -0.280 0.000 1.046 29 W CA -1.156 56.078 57.345 -0.185 0.000 1.215 29 W CB 1.385 30.759 29.460 -0.143 0.000 1.335 29 W HN -0.191 nan 8.180 nan 0.000 0.471 30 K N 1.909 122.168 120.400 -0.235 0.000 2.116 30 K HA 0.226 4.546 4.320 -0.000 0.000 0.203 30 K C 0.972 177.203 176.600 -0.615 0.000 1.052 30 K CA 0.863 56.856 56.287 -0.491 0.000 0.952 30 K CB 0.196 32.264 32.500 -0.721 0.000 0.729 30 K HN 0.665 nan 8.250 nan 0.000 0.446 31 G N 0.149 108.458 108.800 -0.820 0.000 2.490 31 G HA2 0.483 4.443 3.960 -0.000 0.000 0.308 31 G HA3 0.483 4.443 3.960 -0.000 0.000 0.308 31 G C -1.776 173.061 174.900 -0.105 0.000 1.286 31 G CA -0.896 43.999 45.100 -0.341 0.000 0.825 31 G HN -0.015 nan 8.290 nan 0.000 0.479 32 I N 0.767 121.430 120.570 0.156 0.000 2.498 32 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 32 I C -0.804 175.417 176.117 0.173 0.000 1.032 32 I CA -0.870 60.499 61.300 0.114 0.000 1.073 32 I CB 2.145 40.144 38.000 -0.002 0.000 1.251 32 I HN 0.150 nan 8.210 nan 0.000 0.426 33 I N 5.261 125.887 120.570 0.094 0.000 2.328 33 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 33 I C 0.392 176.481 176.117 -0.046 0.000 1.012 33 I CA -0.365 60.917 61.300 -0.031 0.000 1.195 33 I CB 1.284 39.136 38.000 -0.246 0.000 1.350 33 I HN 0.547 nan 8.210 nan 0.000 0.464 34 A N 6.894 129.693 122.820 -0.035 0.000 2.290 34 A HA 0.590 4.910 4.320 -0.000 0.000 0.310 34 A C -0.138 177.436 177.584 -0.017 0.000 1.202 34 A CA -0.476 51.543 52.037 -0.031 0.000 0.837 34 A CB 0.864 19.840 19.000 -0.041 0.000 1.139 34 A HN 0.441 nan 8.150 nan 0.000 0.509 35 V N 3.315 123.235 119.914 0.010 0.000 2.356 35 V HA 0.152 4.272 4.120 -0.000 0.000 0.258 35 V C 1.054 177.151 176.094 0.005 0.000 1.065 35 V CA -0.054 62.270 62.300 0.039 0.000 0.935 35 V CB 0.458 32.345 31.823 0.105 0.000 1.061 35 V HN 0.925 nan 8.190 nan 0.000 0.484 36 S N 4.873 120.568 115.700 -0.008 0.000 2.549 36 S HA 0.213 4.683 4.470 -0.000 0.000 0.283 36 S C 1.204 175.794 174.600 -0.018 0.000 1.320 36 S CA -0.109 58.071 58.200 -0.033 0.000 1.058 36 S CB 0.348 63.532 63.200 -0.026 0.000 0.882 36 S HN 0.746 nan 8.310 nan 0.000 0.498 37 R N 3.078 123.552 120.500 -0.043 0.000 2.307 37 R HA 0.170 4.510 4.340 -0.000 0.000 0.200 37 R C 2.380 178.538 176.300 -0.238 0.000 0.893 37 R CA 0.529 56.556 56.100 -0.122 0.000 1.042 37 R CB -0.374 29.854 30.300 -0.121 0.000 1.059 37 R HN 0.736 nan 8.270 nan 0.000 0.530 38 G N 0.690 109.406 108.800 -0.139 0.000 2.442 38 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 38 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 38 G C 1.304 176.105 174.900 -0.165 0.000 1.141 38 G CA 0.943 45.965 45.100 -0.130 0.000 0.763 38 G HN 0.421 nan 8.290 nan 0.000 0.554 39 G N 0.082 108.830 108.800 -0.087 0.000 2.920 39 G HA2 0.160 4.120 3.960 -0.000 0.000 0.208 39 G HA3 0.160 4.120 3.960 -0.000 0.000 0.208 39 G C 1.604 176.441 174.900 -0.104 0.000 1.159 39 G CA -0.001 45.060 45.100 -0.063 0.000 0.784 39 G HN 0.416 nan 8.290 nan 0.000 0.535 40 L N 0.046 121.165 121.223 -0.175 0.000 1.994 40 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 40 L C 2.899 179.695 176.870 -0.123 0.000 1.071 40 L CA 0.738 55.488 54.840 -0.150 0.000 0.745 40 L CB -0.537 41.413 42.059 -0.181 0.000 0.892 40 L HN 0.093 nan 8.230 nan 0.000 0.431 41 V N -0.098 119.707 119.914 -0.182 0.000 2.307 41 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 41 V C -0.224 175.905 176.094 0.059 0.000 1.045 41 V CA 1.935 64.226 62.300 -0.014 0.000 1.024 41 V CB -1.504 30.383 31.823 0.107 0.000 0.651 41 V HN 0.310 nan 8.190 nan 0.000 0.449 42 P HA -0.078 nan 4.420 nan 0.000 0.218 42 P C 1.675 178.976 177.300 0.003 0.000 1.149 42 P CA 1.683 64.819 63.100 0.059 0.000 0.817 42 P CB -0.261 31.471 31.700 0.054 0.000 0.785 43 G N 0.056 108.842 108.800 -0.024 0.000 2.408 43 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 43 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 43 G C 1.611 176.496 174.900 -0.024 0.000 1.150 43 G CA 0.800 45.877 45.100 -0.038 0.000 0.776 43 G HN 0.287 nan 8.290 nan 0.000 0.542 44 A N 0.557 123.369 122.820 -0.013 0.000 1.930 44 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 44 A C 2.400 179.987 177.584 0.005 0.000 1.175 44 A CA 1.074 53.108 52.037 -0.006 0.000 0.627 44 A CB -0.333 18.666 19.000 -0.002 0.000 0.815 44 A HN 0.352 nan 8.150 nan 0.000 0.443 45 L N -0.729 120.507 121.223 0.021 0.000 2.093 45 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 45 L C 2.493 179.366 176.870 0.006 0.000 1.085 45 L CA 0.805 55.661 54.840 0.026 0.000 0.755 45 L CB -0.480 41.612 42.059 0.055 0.000 0.904 45 L HN 0.365 nan 8.230 nan 0.000 0.435 46 L N -0.420 120.796 121.223 -0.011 0.000 2.093 46 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 46 L C 2.886 179.742 176.870 -0.024 0.000 1.085 46 L CA 1.005 55.827 54.840 -0.031 0.000 0.755 46 L CB -0.685 41.332 42.059 -0.070 0.000 0.904 46 L HN 0.232 nan 8.230 nan 0.000 0.435 47 A N -0.118 122.691 122.820 -0.019 0.000 1.933 47 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 47 A C 2.476 180.061 177.584 0.002 0.000 1.175 47 A CA 1.451 53.484 52.037 -0.007 0.000 0.628 47 A CB -0.504 18.492 19.000 -0.006 0.000 0.814 47 A HN 0.249 nan 8.150 nan 0.000 0.444 48 R N -0.145 120.356 120.500 0.002 0.000 2.062 48 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 48 R C 1.796 178.100 176.300 0.008 0.000 1.136 48 R CA 1.750 57.853 56.100 0.005 0.000 0.948 48 R CB -0.447 29.856 30.300 0.004 0.000 0.845 48 R HN 0.514 nan 8.270 nan 0.000 0.430 49 E N 0.821 121.026 120.200 0.008 0.000 2.072 49 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 49 E C 2.122 178.733 176.600 0.019 0.000 0.985 49 E CA 0.972 57.380 56.400 0.012 0.000 0.801 49 E CB -0.188 29.518 29.700 0.010 0.000 0.750 49 E HN 0.383 nan 8.360 nan 0.000 0.452 50 L N -0.542 120.694 121.223 0.021 0.000 2.446 50 L HA 0.130 4.470 4.340 -0.000 0.000 0.219 50 L C 1.287 178.182 176.870 0.041 0.000 1.116 50 L CA 0.479 55.344 54.840 0.043 0.000 0.844 50 L CB -0.186 41.904 42.059 0.052 0.000 0.970 50 L HN 0.226 nan 8.230 nan 0.000 0.457 51 G N 1.041 109.857 108.800 0.026 0.000 2.160 51 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 51 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 51 G C 0.099 175.016 174.900 0.029 0.000 1.022 51 G CA -0.350 44.764 45.100 0.024 0.000 0.741 51 G HN 0.141 nan 8.290 nan 0.000 0.508 52 I N 0.066 120.654 120.570 0.030 0.000 2.352 52 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 52 I C 1.365 177.505 176.117 0.039 0.000 1.036 52 I CA -0.307 61.016 61.300 0.038 0.000 1.336 52 I CB 1.235 39.254 38.000 0.032 0.000 1.407 52 I HN 0.249 nan 8.210 nan 0.000 0.497 53 R N 3.477 124.009 120.500 0.053 0.000 2.254 53 R HA 0.028 4.368 4.340 -0.000 0.000 0.195 53 R C 0.405 176.742 176.300 0.061 0.000 0.957 53 R CA 0.162 56.289 56.100 0.045 0.000 1.024 53 R CB 0.157 30.480 30.300 0.039 0.000 0.952 53 R HN 0.575 nan 8.270 nan 0.000 0.484 54 H N 0.419 119.497 119.070 0.012 0.000 3.008 54 H HA 0.242 4.798 4.556 -0.000 0.000 0.268 54 H C -1.355 174.005 175.328 0.054 0.000 1.323 54 H CA -0.254 55.816 56.048 0.038 0.000 1.401 54 H CB 0.300 30.084 29.762 0.037 0.000 1.556 54 H HN -0.162 nan 8.280 nan 0.000 0.502 55 V N 5.452 125.338 119.914 -0.047 0.000 2.409 55 V HA 0.211 4.331 4.120 -0.000 0.000 0.291 55 V C -0.045 176.019 176.094 -0.050 0.000 1.020 55 V CA -0.726 61.575 62.300 0.002 0.000 0.848 55 V CB 1.484 33.298 31.823 -0.014 0.000 0.990 55 V HN 0.749 nan 8.190 nan 0.000 0.430 56 D N 2.302 122.716 120.400 0.024 0.000 2.525 56 D HA 0.795 5.435 4.640 -0.000 0.000 0.249 56 D C -0.231 176.059 176.300 -0.017 0.000 1.072 56 D CA -0.000 53.995 54.000 -0.008 0.000 1.067 56 D CB 2.678 43.500 40.800 0.036 0.000 1.282 56 D HN 0.696 nan 8.370 nan 0.000 0.587 57 T N -2.860 111.680 114.554 -0.024 0.000 2.883 57 T HA 0.605 4.955 4.350 -0.000 0.000 0.296 57 T C -1.256 173.442 174.700 -0.004 0.000 1.117 57 T CA -0.852 61.235 62.100 -0.022 0.000 1.006 57 T CB 1.364 70.220 68.868 -0.020 0.000 1.191 57 T HN 0.141 nan 8.240 nan 0.000 0.508 58 V N 1.212 121.134 119.914 0.013 0.000 2.462 58 V HA 0.503 4.623 4.120 -0.000 0.000 0.288 58 V C -0.944 175.179 176.094 0.048 0.000 1.020 58 V CA -0.741 61.598 62.300 0.064 0.000 0.857 58 V CB 0.098 32.006 31.823 0.140 0.000 1.013 58 V HN 1.279 nan 8.190 nan 0.000 0.431 59 C N 8.127 127.449 119.300 0.037 0.000 2.265 59 C HA 0.644 5.104 4.460 -0.000 0.000 0.332 59 C C 0.182 175.189 174.990 0.028 0.000 1.248 59 C CA -0.782 58.251 59.018 0.025 0.000 1.727 59 C CB -0.907 26.842 27.740 0.015 0.000 2.348 59 C HN 0.781 nan 8.230 nan 0.000 0.519 60 I N 0.329 120.916 120.570 0.028 0.000 2.476 60 I HA 0.648 4.818 4.170 -0.000 0.000 0.281 60 I C 0.131 176.260 176.117 0.021 0.000 1.040 60 I CA -0.327 60.987 61.300 0.023 0.000 1.094 60 I CB 0.809 38.825 38.000 0.026 0.000 1.219 60 I HN 0.579 nan 8.210 nan 0.000 0.450 61 S N 4.353 120.063 115.700 0.017 0.000 2.554 61 S HA 0.761 5.231 4.470 -0.000 0.000 0.278 61 S C 0.245 174.849 174.600 0.007 0.000 1.242 61 S CA -0.426 57.784 58.200 0.017 0.000 1.051 61 S CB 0.725 63.937 63.200 0.020 0.000 0.986 61 S HN 0.829 nan 8.310 nan 0.000 0.502 62 S N -0.312 115.390 115.700 0.003 0.000 2.672 62 S HA 0.702 5.172 4.470 -0.000 0.000 0.291 62 S C -0.648 173.925 174.600 -0.046 0.000 1.145 62 S CA -0.583 57.602 58.200 -0.024 0.000 1.013 62 S CB -0.128 63.062 63.200 -0.017 0.000 1.017 62 S HN 1.523 nan 8.310 nan 0.000 0.487 63 Y N 0.088 120.320 120.300 -0.113 0.000 2.328 63 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 63 Y C -0.457 175.181 175.900 -0.437 0.000 0.966 63 Y CA -1.709 56.284 58.100 -0.179 0.000 1.136 63 Y CB 0.264 38.674 38.460 -0.083 0.000 1.170 63 Y HN 0.861 nan 8.280 nan 0.000 0.470 64 D N 2.699 122.947 120.400 -0.253 0.000 2.312 64 D HA 0.364 5.004 4.640 -0.000 0.000 0.252 64 D C -0.639 175.568 176.300 -0.156 0.000 1.150 64 D CA 0.509 54.378 54.000 -0.218 0.000 0.870 64 D CB 0.449 41.212 40.800 -0.061 0.000 1.153 64 D HN 0.635 nan 8.370 nan 0.000 0.457 65 H N 3.557 122.634 119.070 0.011 0.000 2.645 65 H HA 0.209 4.765 4.556 -0.000 0.000 0.257 65 H C 0.132 175.464 175.328 0.005 0.000 1.269 65 H CA -0.614 55.438 56.048 0.007 0.000 1.409 65 H CB 0.327 30.093 29.762 0.006 0.000 1.434 65 H HN 0.438 nan 8.280 nan 0.000 0.505 66 D N 1.455 121.921 120.400 0.110 0.000 4.637 66 D HA -0.263 4.377 4.640 -0.000 0.000 0.159 66 D C 1.151 177.474 176.300 0.038 0.000 0.667 66 D CA 2.098 56.134 54.000 0.060 0.000 1.315 66 D CB -0.835 39.997 40.800 0.053 0.000 0.805 66 D HN 0.608 nan 8.370 nan 0.000 0.532 67 N N 1.848 120.570 118.700 0.036 0.000 2.171 67 N HA 0.045 4.785 4.740 -0.000 0.000 0.212 67 N C -0.045 175.474 175.510 0.015 0.000 1.184 67 N CA 0.172 53.234 53.050 0.021 0.000 0.888 67 N CB 0.815 39.312 38.487 0.017 0.000 1.038 67 N HN 0.560 nan 8.380 nan 0.000 0.517 68 Q N 0.331 120.144 119.800 0.022 0.000 2.375 68 Q HA 0.420 4.760 4.340 -0.000 0.000 0.271 68 Q C -1.151 174.828 176.000 -0.035 0.000 1.074 68 Q CA -0.726 55.082 55.803 0.008 0.000 0.808 68 Q CB 2.322 31.078 28.738 0.030 0.000 1.327 68 Q HN 0.043 nan 8.270 nan 0.000 0.441 69 R N 1.062 121.529 120.500 -0.055 0.000 2.428 69 R HA 0.440 4.780 4.340 -0.000 0.000 0.294 69 R C -0.879 175.360 176.300 -0.102 0.000 1.000 69 R CA 0.051 56.085 56.100 -0.111 0.000 0.960 69 R CB 1.475 31.732 30.300 -0.071 0.000 1.076 69 R HN 0.741 nan 8.270 nan 0.000 0.475 70 E N 4.037 124.133 120.200 -0.173 0.000 2.141 70 E HA 0.360 4.710 4.350 -0.000 0.000 0.259 70 E C -0.822 175.742 176.600 -0.060 0.000 0.883 70 E CA -0.771 55.583 56.400 -0.078 0.000 0.744 70 E CB 0.733 30.418 29.700 -0.026 0.000 1.150 70 E HN 0.453 nan 8.360 nan 0.000 0.420 71 L N -1.717 119.487 121.223 -0.031 0.000 2.346 71 L HA 1.036 5.376 4.340 -0.000 0.000 0.274 71 L C -0.146 176.719 176.870 -0.008 0.000 1.007 71 L CA -1.338 53.489 54.840 -0.021 0.000 0.818 71 L CB 1.609 43.654 42.059 -0.022 0.000 1.284 71 L HN 0.451 nan 8.230 nan 0.000 0.424 72 K N 1.774 122.172 120.400 -0.002 0.000 2.498 72 K HA 0.899 5.219 4.320 -0.000 0.000 0.254 72 K C -0.729 175.873 176.600 0.003 0.000 0.933 72 K CA -0.147 56.140 56.287 0.001 0.000 0.806 72 K CB 1.239 33.743 32.500 0.008 0.000 1.301 72 K HN 1.563 nan 8.250 nan 0.000 0.432 73 V N 3.503 123.417 119.914 -0.000 0.000 2.372 73 V HA 0.425 4.545 4.120 -0.000 0.000 0.261 73 V C 1.109 177.207 176.094 0.008 0.000 1.055 73 V CA -0.295 62.008 62.300 0.005 0.000 0.930 73 V CB -0.119 31.702 31.823 -0.004 0.000 1.031 73 V HN 0.838 nan 8.190 nan 0.000 0.479 74 L N 2.777 124.007 121.223 0.012 0.000 2.109 74 L HA 0.150 4.490 4.340 -0.000 0.000 0.207 74 L C 1.234 178.111 176.870 0.012 0.000 1.086 74 L CA 1.089 55.936 54.840 0.012 0.000 0.760 74 L CB -0.079 41.988 42.059 0.013 0.000 0.910 74 L HN 0.716 nan 8.230 nan 0.000 0.437 75 K N 0.282 120.692 120.400 0.017 0.000 2.535 75 K HA 0.360 4.680 4.320 -0.000 0.000 0.251 75 K C -1.607 175.015 176.600 0.036 0.000 0.942 75 K CA -0.491 55.808 56.287 0.020 0.000 0.798 75 K CB 2.644 35.153 32.500 0.016 0.000 1.267 75 K HN -0.108 nan 8.250 nan 0.000 0.434 76 R N 2.231 122.755 120.500 0.040 0.000 2.621 76 R HA 0.587 4.927 4.340 -0.000 0.000 0.292 76 R C -1.148 175.207 176.300 0.091 0.000 0.969 76 R CA -0.514 55.632 56.100 0.076 0.000 0.887 76 R CB 1.833 32.154 30.300 0.035 0.000 1.180 76 R HN 0.682 nan 8.270 nan 0.000 0.450 77 A N 2.597 125.514 122.820 0.163 0.000 2.362 77 A HA 0.405 4.725 4.320 -0.000 0.000 0.276 77 A C 0.259 177.926 177.584 0.138 0.000 1.153 77 A CA -0.027 52.071 52.037 0.102 0.000 0.813 77 A CB 0.478 19.475 19.000 -0.005 0.000 1.081 77 A HN 0.925 nan 8.150 nan 0.000 0.507 78 E N 1.249 121.484 120.200 0.057 0.000 2.452 78 E HA 0.464 4.814 4.350 -0.000 0.000 0.261 78 E C 0.823 177.438 176.600 0.024 0.000 0.987 78 E CA 0.590 57.013 56.400 0.038 0.000 0.926 78 E CB 0.095 29.811 29.700 0.026 0.000 0.934 78 E HN 2.625 nan 8.360 nan 0.000 0.452 79 G N 0.706 109.525 108.800 0.032 0.000 2.343 79 G HA2 0.178 4.138 3.960 -0.000 0.000 0.465 79 G HA3 0.178 4.138 3.960 -0.000 0.000 0.465 79 G C -0.146 174.801 174.900 0.078 0.000 1.282 79 G CA 0.457 45.572 45.100 0.024 0.000 0.996 79 G HN 1.076 nan 8.290 nan 0.000 0.521 80 D N -1.218 119.244 120.400 0.102 0.000 2.500 80 D HA 0.373 5.013 4.640 -0.000 0.000 0.217 80 D C 1.567 178.013 176.300 0.242 0.000 1.159 80 D CA 1.005 55.080 54.000 0.126 0.000 0.828 80 D CB 0.396 41.237 40.800 0.070 0.000 1.039 80 D HN 2.310 nan 8.370 nan 0.000 0.512 81 G N 1.533 110.457 108.800 0.207 0.000 2.136 81 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 81 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 81 G C -0.078 175.017 174.900 0.326 0.000 0.989 81 G CA 0.170 45.379 45.100 0.181 0.000 0.682 81 G HN 0.485 nan 8.290 nan 0.000 0.522 82 E N 0.247 120.624 120.200 0.294 0.000 2.220 82 E HA 0.423 4.773 4.350 -0.000 0.000 0.272 82 E C 1.492 178.332 176.600 0.400 0.000 1.099 82 E CA 0.782 57.356 56.400 0.291 0.000 0.907 82 E CB -0.382 29.431 29.700 0.188 0.000 1.022 82 E HN 1.448 nan 8.360 nan 0.000 0.428 83 G N 3.899 112.906 108.800 0.344 0.000 2.157 83 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 83 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 83 G C -0.307 174.783 174.900 0.317 0.000 0.979 83 G CA -0.022 45.235 45.100 0.262 0.000 0.650 83 G HN 0.462 nan 8.290 nan 0.000 0.529 84 F N -0.114 120.009 119.950 0.289 0.000 2.523 84 F HA 0.748 5.275 4.527 -0.000 0.000 0.329 84 F C 0.763 176.593 175.800 0.049 0.000 1.061 84 F CA -1.286 56.814 58.000 0.167 0.000 0.967 84 F CB 1.412 40.441 39.000 0.048 0.000 1.218 84 F HN -0.062 nan 8.300 nan 0.000 0.480 85 I N 2.952 123.529 120.570 0.012 0.000 2.330 85 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 85 I C -1.013 175.068 176.117 -0.060 0.000 1.001 85 I CA -0.768 60.403 61.300 -0.216 0.000 1.193 85 I CB 1.280 38.955 38.000 -0.542 0.000 1.345 85 I HN 0.111 nan 8.210 nan 0.000 0.461 86 V N 7.723 127.640 119.914 0.005 0.000 2.364 86 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 86 V C -0.102 175.983 176.094 -0.016 0.000 1.036 86 V CA -0.412 61.922 62.300 0.056 0.000 0.880 86 V CB 1.529 33.482 31.823 0.217 0.000 0.991 86 V HN 0.500 nan 8.190 nan 0.000 0.460 87 I N 4.440 124.970 120.570 -0.066 0.000 2.474 87 I HA 0.728 4.898 4.170 -0.000 0.000 0.294 87 I C -0.882 175.186 176.117 -0.081 0.000 1.005 87 I CA 0.213 61.420 61.300 -0.154 0.000 1.113 87 I CB 1.935 39.852 38.000 -0.139 0.000 1.289 87 I HN 0.618 nan 8.210 nan 0.000 0.436 88 D N 3.906 124.223 120.400 -0.139 0.000 2.645 88 D HA 0.237 4.877 4.640 -0.000 0.000 0.228 88 D C 0.188 176.476 176.300 -0.019 0.000 1.148 88 D CA -0.270 53.716 54.000 -0.023 0.000 0.860 88 D CB 1.876 42.724 40.800 0.079 0.000 1.548 88 D HN 0.643 nan 8.370 nan 0.000 0.460 89 D N 1.425 121.873 120.400 0.081 0.000 2.097 89 D HA -0.055 4.585 4.640 -0.000 0.000 0.195 89 D C 0.858 177.258 176.300 0.165 0.000 0.989 89 D CA 1.145 55.256 54.000 0.185 0.000 0.827 89 D CB -0.027 41.012 40.800 0.399 0.000 0.966 89 D HN 0.363 nan 8.370 nan 0.000 0.456 90 L N -3.534 117.759 121.223 0.118 0.000 2.720 90 L HA 0.680 5.020 4.340 -0.000 0.000 0.261 90 L C -1.400 175.492 176.870 0.038 0.000 1.046 90 L CA -1.424 53.467 54.840 0.085 0.000 0.886 90 L CB 2.456 44.569 42.059 0.091 0.000 1.493 90 L HN -0.200 nan 8.230 nan 0.000 0.407 91 V N 0.941 120.856 119.914 0.002 0.000 2.525 91 V HA 0.482 4.602 4.120 -0.000 0.000 0.299 91 V C -0.804 175.269 176.094 -0.035 0.000 1.034 91 V CA -0.039 62.268 62.300 0.012 0.000 0.863 91 V CB 1.452 33.295 31.823 0.033 0.000 0.999 91 V HN 1.006 nan 8.190 nan 0.000 0.423 92 D N 3.145 123.531 120.400 -0.023 0.000 2.844 92 D HA 0.001 4.641 4.640 -0.000 0.000 0.271 92 D C 1.721 178.009 176.300 -0.020 0.000 1.386 92 D CA 1.786 55.764 54.000 -0.036 0.000 1.053 92 D CB 0.823 41.608 40.800 -0.026 0.000 1.107 92 D HN 0.678 nan 8.370 nan 0.000 0.395 93 T N -2.936 111.618 114.554 -0.001 0.000 3.054 93 T HA 0.315 4.665 4.350 -0.000 0.000 0.259 93 T C 1.568 176.267 174.700 -0.001 0.000 1.092 93 T CA 1.144 63.244 62.100 0.000 0.000 1.121 93 T CB 0.632 69.506 68.868 0.009 0.000 0.912 93 T HN 0.372 nan 8.240 nan 0.000 0.489 94 G N 0.237 109.041 108.800 0.007 0.000 2.176 94 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.232 94 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.232 94 G C 1.130 176.031 174.900 0.001 0.000 0.986 94 G CA 0.062 45.169 45.100 0.012 0.000 0.643 94 G HN 0.866 nan 8.290 nan 0.000 0.522 95 G N 0.128 108.929 108.800 0.001 0.000 2.446 95 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 95 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 95 G C 1.680 176.571 174.900 -0.016 0.000 1.168 95 G CA 2.479 47.573 45.100 -0.009 0.000 0.771 95 G HN 0.693 nan 8.290 nan 0.000 0.551 96 T N 1.619 116.175 114.554 0.002 0.000 2.777 96 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 96 T C 2.836 177.508 174.700 -0.047 0.000 1.040 96 T CA 1.445 63.546 62.100 0.002 0.000 1.141 96 T CB -0.422 68.475 68.868 0.048 0.000 0.868 96 T HN 0.382 nan 8.240 nan 0.000 0.444 97 A N 1.215 124.013 122.820 -0.036 0.000 1.908 97 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 97 A C 2.591 180.011 177.584 -0.272 0.000 1.181 97 A CA 1.610 53.528 52.037 -0.198 0.000 0.627 97 A CB -1.176 17.842 19.000 0.030 0.000 0.818 97 A HN 0.351 nan 8.150 nan 0.000 0.445 98 V N -0.223 119.612 119.914 -0.133 0.000 2.287 98 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 98 V C 3.061 179.079 176.094 -0.126 0.000 1.053 98 V CA 2.076 64.308 62.300 -0.113 0.000 1.027 98 V CB -1.300 30.485 31.823 -0.063 0.000 0.646 98 V HN 0.642 nan 8.190 nan 0.000 0.447 99 A N 0.021 122.775 122.820 -0.109 0.000 1.902 99 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 99 A C 2.149 179.658 177.584 -0.125 0.000 1.181 99 A CA 1.734 53.712 52.037 -0.098 0.000 0.623 99 A CB -0.476 18.485 19.000 -0.066 0.000 0.818 99 A HN 0.406 nan 8.150 nan 0.000 0.443 100 I N -0.552 119.919 120.570 -0.165 0.000 2.226 100 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 100 I C 2.477 178.494 176.117 -0.168 0.000 1.100 100 I CA 1.629 62.838 61.300 -0.152 0.000 1.374 100 I CB -1.158 36.663 38.000 -0.299 0.000 1.057 100 I HN 0.293 nan 8.210 nan 0.000 0.413 101 R N 1.245 121.582 120.500 -0.272 0.000 2.152 101 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 101 R C 2.041 178.278 176.300 -0.104 0.000 1.117 101 R CA 1.134 57.126 56.100 -0.180 0.000 0.981 101 R CB -0.181 30.010 30.300 -0.182 0.000 0.870 101 R HN 0.272 nan 8.270 nan 0.000 0.451 102 E N -0.540 119.587 120.200 -0.123 0.000 2.216 102 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 102 E C 1.753 178.253 176.600 -0.167 0.000 0.988 102 E CA 1.013 57.345 56.400 -0.114 0.000 0.834 102 E CB 0.036 29.675 29.700 -0.102 0.000 0.772 102 E HN 0.449 nan 8.360 nan 0.000 0.479 103 M N -0.797 118.651 119.600 -0.253 0.000 2.287 103 M HA -0.055 4.425 4.480 -0.000 0.000 0.266 103 M C 0.111 175.979 176.300 -0.719 0.000 1.079 103 M CA 0.936 55.924 55.300 -0.520 0.000 1.146 103 M CB 0.277 32.470 32.600 -0.678 0.000 1.374 103 M HN -0.046 nan 8.290 nan 0.000 0.435 104 Y N -0.263 120.003 120.300 -0.057 0.000 2.584 104 Y HA 0.285 4.835 4.550 -0.000 0.000 0.358 104 Y C -1.818 174.078 175.900 -0.006 0.000 1.028 104 Y CA -2.365 55.718 58.100 -0.028 0.000 1.148 104 Y CB -0.269 38.180 38.460 -0.018 0.000 1.126 104 Y HN 0.042 nan 8.280 nan 0.000 0.658 105 P HA -0.135 nan 4.420 nan 0.000 0.221 105 P C 0.416 177.783 177.300 0.111 0.000 1.150 105 P CA 1.299 64.438 63.100 0.064 0.000 0.800 105 P CB 0.475 32.188 31.700 0.023 0.000 0.787 106 K N -0.474 120.010 120.400 0.139 0.000 2.437 106 K HA 0.348 4.668 4.320 -0.000 0.000 0.198 106 K C 0.837 177.573 176.600 0.228 0.000 1.024 106 K CA -0.292 56.092 56.287 0.162 0.000 1.148 106 K CB 0.367 32.952 32.500 0.141 0.000 0.860 106 K HN 0.080 nan 8.250 nan 0.000 0.515 107 A N 0.830 123.800 122.820 0.250 0.000 2.295 107 A HA 0.261 4.581 4.320 -0.000 0.000 0.318 107 A C -1.024 176.756 177.584 0.327 0.000 1.134 107 A CA -0.515 51.700 52.037 0.297 0.000 0.827 107 A CB 0.349 19.502 19.000 0.254 0.000 1.136 107 A HN 0.294 nan 8.150 nan 0.000 0.493 108 H N 1.041 120.239 119.070 0.214 0.000 2.969 108 H HA 0.393 4.949 4.556 -0.000 0.000 0.269 108 H C -1.217 174.187 175.328 0.127 0.000 1.223 108 H CA -0.625 55.523 56.048 0.167 0.000 1.400 108 H CB -0.270 29.569 29.762 0.128 0.000 1.500 108 H HN 0.422 nan 8.280 nan 0.000 0.486 109 F N 6.872 126.733 119.950 -0.149 0.000 2.444 109 F HA 0.354 4.881 4.527 -0.000 0.000 0.360 109 F C -0.579 175.083 175.800 -0.231 0.000 1.106 109 F CA -0.500 57.415 58.000 -0.142 0.000 1.170 109 F CB -0.006 38.964 39.000 -0.049 0.000 1.113 109 F HN 0.307 nan 8.300 nan 0.000 0.521 110 V N 2.561 122.033 119.914 -0.737 0.000 3.078 110 V HA 0.940 5.060 4.120 -0.000 0.000 0.311 110 V C -0.573 175.135 176.094 -0.643 0.000 1.138 110 V CA -0.278 61.662 62.300 -0.600 0.000 1.007 110 V CB 1.450 33.049 31.823 -0.372 0.000 1.045 110 V HN 0.879 nan 8.190 nan 0.000 0.432 111 T N -0.404 113.910 114.554 -0.400 0.000 2.841 111 T HA 0.639 4.989 4.350 -0.000 0.000 0.296 111 T C 0.384 174.978 174.700 -0.177 0.000 1.166 111 T CA -0.680 61.253 62.100 -0.279 0.000 1.007 111 T CB 1.829 70.554 68.868 -0.239 0.000 1.253 111 T HN 0.485 nan 8.240 nan 0.000 0.511 112 I N -0.788 119.666 120.570 -0.193 0.000 2.385 112 I HA 0.283 4.453 4.170 -0.000 0.000 0.244 112 I C 0.372 176.169 176.117 -0.532 0.000 1.089 112 I CA 0.662 61.725 61.300 -0.395 0.000 1.410 112 I CB -0.703 36.980 38.000 -0.528 0.000 1.117 112 I HN 0.515 nan 8.210 nan 0.000 0.429 113 F N 0.537 120.449 119.950 -0.064 0.000 2.470 113 F HA 0.675 5.202 4.527 -0.000 0.000 0.329 113 F C 0.183 175.876 175.800 -0.179 0.000 1.072 113 F CA -0.947 56.981 58.000 -0.119 0.000 0.989 113 F CB 1.410 40.314 39.000 -0.161 0.000 1.193 113 F HN -0.085 nan 8.300 nan 0.000 0.481 114 A N 2.570 125.330 122.820 -0.101 0.000 2.456 114 A HA 0.567 4.887 4.320 -0.000 0.000 0.288 114 A C -0.869 176.531 177.584 -0.307 0.000 1.042 114 A CA -1.008 50.828 52.037 -0.335 0.000 0.738 114 A CB 1.002 19.494 19.000 -0.846 0.000 1.266 114 A HN 0.737 nan 8.150 nan 0.000 0.407 115 K N 2.508 122.786 120.400 -0.204 0.000 2.102 115 K HA 0.356 4.676 4.320 -0.000 0.000 0.244 115 K C -1.752 174.754 176.600 -0.157 0.000 1.021 115 K CA -1.817 54.375 56.287 -0.158 0.000 0.913 115 K CB 0.750 33.184 32.500 -0.110 0.000 1.062 115 K HN 0.283 nan 8.250 nan 0.000 0.485 116 P HA -0.234 nan 4.420 nan 0.000 0.216 116 P C 0.811 178.072 177.300 -0.066 0.000 1.150 116 P CA 1.452 64.503 63.100 -0.082 0.000 0.843 116 P CB 0.102 31.772 31.700 -0.051 0.000 0.787 117 A N -0.099 122.688 122.820 -0.055 0.000 1.858 117 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 117 A C 2.426 179.987 177.584 -0.038 0.000 1.190 117 A CA 2.033 54.048 52.037 -0.037 0.000 0.617 117 A CB -1.812 17.173 19.000 -0.025 0.000 0.827 117 A HN 0.299 nan 8.150 nan 0.000 0.443 118 G N -1.502 107.268 108.800 -0.050 0.000 2.920 118 G HA2 0.005 3.965 3.960 -0.000 0.000 0.208 118 G HA3 0.005 3.965 3.960 -0.000 0.000 0.208 118 G C 1.421 176.285 174.900 -0.061 0.000 1.159 118 G CA 0.615 45.695 45.100 -0.033 0.000 0.784 118 G HN 0.535 nan 8.290 nan 0.000 0.535 119 R N 0.766 121.192 120.500 -0.124 0.000 2.105 119 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 119 R C -0.411 175.860 176.300 -0.048 0.000 1.135 119 R CA 1.366 57.354 56.100 -0.186 0.000 0.967 119 R CB -0.471 29.700 30.300 -0.215 0.000 0.861 119 R HN 0.282 nan 8.270 nan 0.000 0.442 120 P HA 0.001 nan 4.420 nan 0.000 0.241 120 P C 0.451 177.781 177.300 0.049 0.000 1.191 120 P CA 0.821 63.938 63.100 0.030 0.000 0.771 120 P CB 0.220 31.931 31.700 0.019 0.000 0.929 121 L N -1.511 119.745 121.223 0.054 0.000 2.307 121 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 121 L C 1.042 178.024 176.870 0.187 0.000 1.099 121 L CA 0.117 55.008 54.840 0.085 0.000 0.816 121 L CB -0.454 41.642 42.059 0.062 0.000 0.952 121 L HN -0.119 nan 8.230 nan 0.000 0.455 122 V N -3.846 116.187 119.914 0.198 0.000 2.644 122 V HA 0.246 4.366 4.120 -0.000 0.000 0.295 122 V C 0.639 176.811 176.094 0.131 0.000 1.053 122 V CA -0.575 61.865 62.300 0.233 0.000 0.987 122 V CB 1.490 33.346 31.823 0.054 0.000 1.006 122 V HN 0.023 nan 8.190 nan 0.000 0.472 123 D N 1.180 121.609 120.400 0.048 0.000 2.194 123 D HA 0.106 4.746 4.640 -0.000 0.000 0.204 123 D C 0.197 176.484 176.300 -0.022 0.000 0.964 123 D CA 1.599 55.590 54.000 -0.015 0.000 0.846 123 D CB 0.314 40.989 40.800 -0.208 0.000 0.962 123 D HN 0.866 nan 8.370 nan 0.000 0.490 124 D N -1.845 118.510 120.400 -0.075 0.000 2.706 124 D HA 0.234 4.874 4.640 -0.000 0.000 0.225 124 D C -1.452 174.845 176.300 -0.006 0.000 1.241 124 D CA -0.689 53.285 54.000 -0.044 0.000 0.784 124 D CB 1.105 41.867 40.800 -0.063 0.000 1.521 124 D HN -0.054 nan 8.370 nan 0.000 0.461 125 Y N -0.379 119.839 120.300 -0.135 0.000 2.744 125 Y HA 0.655 5.205 4.550 0.000 0.000 0.330 125 Y C -0.670 175.135 175.900 -0.159 0.000 1.263 125 Y CA -0.829 57.168 58.100 -0.171 0.000 1.065 125 Y CB 0.292 38.657 38.460 -0.158 0.000 1.306 125 Y HN 0.058 nan 8.280 nan 0.000 0.459 126 V N -0.292 119.540 119.914 -0.136 0.000 2.854 126 V HA 0.226 4.346 4.120 -0.000 0.000 0.236 126 V C -0.124 175.859 176.094 -0.185 0.000 1.157 126 V CA 0.425 62.579 62.300 -0.243 0.000 1.187 126 V CB 0.797 32.465 31.823 -0.258 0.000 0.949 126 V HN 0.559 nan 8.190 nan 0.000 0.488 127 V N 1.144 120.982 119.914 -0.126 0.000 2.513 127 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 127 V C -0.976 175.211 176.094 0.155 0.000 1.035 127 V CA -0.801 61.473 62.300 -0.042 0.000 0.889 127 V CB 1.821 33.542 31.823 -0.169 0.000 0.988 127 V HN 0.334 nan 8.190 nan 0.000 0.440 128 D N 4.292 124.763 120.400 0.118 0.000 2.225 128 D HA 0.470 5.110 4.640 -0.000 0.000 0.248 128 D C -0.758 175.489 176.300 -0.088 0.000 1.096 128 D CA -0.034 53.998 54.000 0.053 0.000 0.863 128 D CB 1.997 42.845 40.800 0.081 0.000 1.156 128 D HN 0.168 nan 8.370 nan 0.000 0.450 129 I N 2.968 123.452 120.570 -0.144 0.000 2.619 129 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 129 I C -2.424 173.597 176.117 -0.160 0.000 1.100 129 I CA -2.318 58.842 61.300 -0.233 0.000 1.043 129 I CB 1.933 39.726 38.000 -0.344 0.000 1.239 129 I HN -0.086 nan 8.210 nan 0.000 0.420 130 P HA 0.129 nan 4.420 nan 0.000 0.269 130 P C 0.622 177.882 177.300 -0.066 0.000 1.215 130 P CA -0.251 62.802 63.100 -0.078 0.000 0.780 130 P CB 0.790 32.458 31.700 -0.053 0.000 0.898 131 Q N 1.614 121.388 119.800 -0.042 0.000 2.084 131 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 131 Q C 1.340 177.343 176.000 0.006 0.000 0.978 131 Q CA 1.800 57.590 55.803 -0.023 0.000 0.844 131 Q CB -0.588 28.142 28.738 -0.014 0.000 0.898 131 Q HN 0.655 nan 8.270 nan 0.000 0.426 132 D N -0.430 119.975 120.400 0.009 0.000 2.348 132 D HA -0.065 4.574 4.640 -0.000 0.000 0.216 132 D C -0.067 176.266 176.300 0.054 0.000 0.970 132 D CA 0.368 54.386 54.000 0.030 0.000 0.889 132 D CB -0.061 40.749 40.800 0.017 0.000 0.912 132 D HN -0.038 nan 8.370 nan 0.000 0.524 133 T N 1.424 115.996 114.554 0.031 0.000 2.780 133 T HA 0.076 4.426 4.350 -0.000 0.000 0.294 133 T C -0.428 174.320 174.700 0.081 0.000 0.949 133 T CA -0.714 61.413 62.100 0.046 0.000 1.074 133 T CB 1.159 70.012 68.868 -0.026 0.000 0.910 133 T HN 0.185 nan 8.240 nan 0.000 0.501 134 W N 5.803 127.070 121.300 -0.055 0.000 2.338 134 W HA 0.437 5.096 4.660 -0.000 0.000 0.307 134 W C -1.174 175.295 176.519 -0.084 0.000 1.167 134 W CA -1.074 56.230 57.345 -0.069 0.000 1.208 134 W CB 0.351 29.776 29.460 -0.058 0.000 1.228 134 W HN 0.546 nan 8.180 nan 0.000 0.499 135 I N 5.230 125.358 120.570 -0.737 0.000 2.337 135 I HA -0.021 4.149 4.170 -0.000 0.000 0.291 135 I C 0.066 175.737 176.117 -0.743 0.000 1.046 135 I CA -0.046 60.869 61.300 -0.643 0.000 1.324 135 I CB 0.973 38.541 38.000 -0.721 0.000 1.409 135 I HN 0.349 nan 8.210 nan 0.000 0.494 136 E N 6.700 126.662 120.200 -0.397 0.000 2.044 136 E HA 0.134 4.484 4.350 -0.000 0.000 0.282 136 E C -0.582 175.744 176.600 -0.457 0.000 1.031 136 E CA -0.471 55.755 56.400 -0.290 0.000 0.824 136 E CB 0.484 30.119 29.700 -0.107 0.000 1.076 136 E HN 0.313 nan 8.360 nan 0.000 0.395 137 Q N 4.369 123.796 119.800 -0.622 0.000 2.354 137 Q HA 0.131 4.471 4.340 -0.000 0.000 0.244 137 Q C -1.706 173.675 176.000 -1.031 0.000 0.969 137 Q CA -1.827 53.365 55.803 -1.019 0.000 0.885 137 Q CB 0.424 28.179 28.738 -1.639 0.000 1.241 137 Q HN 0.410 nan 8.270 nan 0.000 0.461 138 P HA -0.152 nan 4.420 nan 0.000 0.216 138 P C 0.856 177.660 177.300 -0.826 0.000 1.150 138 P CA 1.471 63.857 63.100 -1.190 0.000 0.837 138 P CB -0.161 30.328 31.700 -2.019 0.000 0.786 139 W N -0.540 120.465 121.300 -0.493 0.000 2.611 139 W HA 0.054 4.714 4.660 -0.000 0.000 0.251 139 W C 0.688 177.214 176.519 0.010 0.000 1.265 139 W CA 0.587 57.895 57.345 -0.062 0.000 1.295 139 W CB -1.527 27.966 29.460 0.055 0.000 1.129 139 W HN -0.114 nan 8.180 nan 0.000 0.630 140 D N 0.303 120.631 120.400 -0.120 0.000 2.349 140 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 140 D C 0.871 177.160 176.300 -0.020 0.000 1.063 140 D CA 0.540 54.536 54.000 -0.006 0.000 0.847 140 D CB 0.082 40.851 40.800 -0.052 0.000 0.933 140 D HN 0.249 nan 8.370 nan 0.000 0.513 141 M N -0.524 119.036 119.600 -0.067 0.000 2.849 141 M HA 0.603 5.083 4.480 -0.000 0.000 0.299 141 M C 0.266 176.598 176.300 0.053 0.000 1.223 141 M CA -0.725 54.554 55.300 -0.034 0.000 0.856 141 M CB 2.634 35.167 32.600 -0.113 0.000 1.680 141 M HN -0.159 nan 8.290 nan 0.000 0.506 142 G N -0.329 108.504 108.800 0.055 0.000 2.632 142 G HA2 0.498 4.458 3.960 -0.000 0.000 0.292 142 G HA3 0.498 4.458 3.960 -0.000 0.000 0.292 142 G C -1.914 173.030 174.900 0.073 0.000 1.465 142 G CA -0.654 44.505 45.100 0.098 0.000 0.824 142 G HN 0.477 nan 8.290 nan 0.000 0.509 143 V N 1.558 121.524 119.914 0.087 0.000 2.356 143 V HA 0.479 4.599 4.120 -0.000 0.000 0.258 143 V C 0.704 176.838 176.094 0.068 0.000 1.065 143 V CA -0.170 62.169 62.300 0.066 0.000 0.935 143 V CB 0.002 31.868 31.823 0.071 0.000 1.061 143 V HN 1.010 nan 8.190 nan 0.000 0.484 144 V N 2.303 122.253 119.914 0.059 0.000 3.141 144 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 144 V C -0.465 175.688 176.094 0.099 0.000 1.157 144 V CA -1.307 61.047 62.300 0.089 0.000 1.041 144 V CB 1.953 33.827 31.823 0.085 0.000 1.071 144 V HN 0.463 nan 8.190 nan 0.000 0.441 145 F N 1.793 121.750 119.950 0.012 0.000 2.578 145 F HA 0.569 5.096 4.527 -0.000 0.000 0.376 145 F C -0.132 175.672 175.800 0.006 0.000 1.085 145 F CA 0.269 58.274 58.000 0.008 0.000 1.260 145 F CB 0.674 39.678 39.000 0.008 0.000 1.095 145 F HN 0.400 nan 8.300 nan 0.000 0.573 146 V N 7.840 127.216 119.914 -0.897 0.000 2.443 146 V HA 0.312 4.431 4.120 -0.000 0.000 0.293 146 V C -2.045 173.487 176.094 -0.936 0.000 1.021 146 V CA -1.753 60.157 62.300 -0.650 0.000 0.848 146 V CB 1.422 33.051 31.823 -0.323 0.000 0.998 146 V HN 0.690 nan 8.190 nan 0.000 0.424 147 P HA 0.230 nan 4.420 nan 0.000 0.267 147 P C -2.505 174.684 177.300 -0.185 0.000 1.200 147 P CA -0.631 62.307 63.100 -0.269 0.000 0.772 147 P CB -0.168 31.517 31.700 -0.024 0.000 0.855 148 P HA 0.073 nan 4.420 nan 0.000 0.269 148 P C 1.047 178.323 177.300 -0.040 0.000 1.215 148 P CA -0.217 62.850 63.100 -0.055 0.000 0.780 148 P CB 0.291 31.989 31.700 -0.004 0.000 0.898 149 I N -0.424 120.122 120.570 -0.039 0.000 2.208 149 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 149 I C 1.204 177.312 176.117 -0.015 0.000 1.097 149 I CA 1.767 63.050 61.300 -0.029 0.000 1.363 149 I CB -1.436 36.548 38.000 -0.027 0.000 1.051 149 I HN 0.397 nan 8.210 nan 0.000 0.413 150 S N -0.640 115.054 115.700 -0.009 0.000 2.600 150 S HA 0.660 5.130 4.470 -0.000 0.000 0.300 150 S C 0.562 175.167 174.600 0.008 0.000 1.087 150 S CA -0.279 57.921 58.200 -0.000 0.000 0.965 150 S CB 1.933 65.132 63.200 -0.000 0.000 1.089 150 S HN 0.240 nan 8.310 nan 0.000 0.496 151 G N 0.302 109.110 108.800 0.013 0.000 3.518 151 G HA2 0.188 4.148 3.960 -0.000 0.000 0.273 151 G HA3 0.188 4.148 3.960 -0.000 0.000 0.273 151 G C 0.388 175.299 174.900 0.019 0.000 1.199 151 G CA -0.550 44.563 45.100 0.022 0.000 0.899 151 G HN 0.710 nan 8.290 nan 0.000 0.533 152 R N 0.000 120.508 120.500 0.014 0.000 2.786 152 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 152 R CA 0.000 56.107 56.100 0.012 0.000 0.921 152 R CB 0.000 30.305 30.300 0.008 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535