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 3alq_1_F DATA FIRST_RESID 9 DATA SEQUENCE SDMPVAHVVA NPQAEGQLQW LNRRANALLA NGVELRDNQL VVPSEGLYLI DATA SEQUENCE YSQVLFSGQG cPSTHVLLTH TISRIAVSYQ TPVNLLSAIR SPcQXXXXXX DATA SEQUENCE XXANPWYEPI YLGGVFQLEP GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.596 174.600 -0.007 0.000 1.055 9 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 9 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 10 D N 0.901 121.295 120.400 -0.009 0.000 2.395 10 D HA 0.284 4.924 4.640 -0.000 0.000 0.226 10 D C -0.194 176.101 176.300 -0.010 0.000 1.146 10 D CA 0.105 54.101 54.000 -0.007 0.000 0.830 10 D CB 0.085 40.881 40.800 -0.006 0.000 0.958 10 D HN 0.376 nan 8.370 nan 0.000 0.501 11 M N 0.964 120.555 119.600 -0.015 0.000 2.318 11 M HA 0.325 4.805 4.480 -0.000 0.000 0.347 11 M C -2.424 173.873 176.300 -0.005 0.000 1.175 11 M CA -2.448 52.836 55.300 -0.027 0.000 1.075 11 M CB 1.170 33.741 32.600 -0.048 0.000 1.614 11 M HN -0.350 nan 8.290 nan 0.000 0.456 12 P HA 0.146 nan 4.420 nan 0.000 0.266 12 P C -0.814 176.533 177.300 0.079 0.000 1.215 12 P CA -0.029 63.111 63.100 0.068 0.000 0.763 12 P CB 0.498 32.297 31.700 0.165 0.000 0.806 13 V N 2.835 122.782 119.914 0.056 0.000 3.049 13 V HA 0.879 4.999 4.120 -0.000 0.000 0.309 13 V C -1.597 174.506 176.094 0.014 0.000 1.148 13 V CA -0.833 61.497 62.300 0.049 0.000 0.990 13 V CB 2.177 34.024 31.823 0.040 0.000 1.039 13 V HN 0.605 nan 8.190 nan 0.000 0.430 14 A N 3.527 126.342 122.820 -0.009 0.000 2.532 14 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 14 A C -1.718 175.824 177.584 -0.070 0.000 1.058 14 A CA -0.319 51.672 52.037 -0.077 0.000 0.729 14 A CB 1.233 20.116 19.000 -0.195 0.000 1.285 14 A HN 1.503 nan 8.150 nan 0.000 0.396 15 H N 1.437 120.441 119.070 -0.110 0.000 2.953 15 H HA 0.549 5.105 4.556 -0.000 0.000 0.290 15 H C -0.828 174.467 175.328 -0.056 0.000 1.113 15 H CA -0.311 55.690 56.048 -0.078 0.000 1.454 15 H CB 1.081 30.876 29.762 0.055 0.000 1.525 15 H HN 0.934 nan 8.280 nan 0.000 0.505 16 V N 3.592 123.272 119.914 -0.390 0.000 2.472 16 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 16 V C 0.096 176.170 176.094 -0.032 0.000 1.037 16 V CA -0.546 61.650 62.300 -0.173 0.000 0.908 16 V CB 1.079 32.815 31.823 -0.144 0.000 0.985 16 V HN 0.535 nan 8.190 nan 0.000 0.454 17 V N 1.993 122.008 119.914 0.167 0.000 2.850 17 V HA 0.982 5.102 4.120 -0.000 0.000 0.315 17 V C 0.584 176.875 176.094 0.328 0.000 1.064 17 V CA -0.291 62.180 62.300 0.286 0.000 0.979 17 V CB 1.333 33.270 31.823 0.191 0.000 1.039 17 V HN 1.703 nan 8.190 nan 0.000 0.452 18 A N 2.591 125.522 122.820 0.185 0.000 2.440 18 A HA 0.350 4.670 4.320 -0.000 0.000 0.251 18 A C 0.491 177.861 177.584 -0.358 0.000 1.089 18 A CA -0.237 51.662 52.037 -0.229 0.000 0.779 18 A CB -0.230 18.524 19.000 -0.410 0.000 1.022 18 A HN 1.027 nan 8.150 nan 0.000 0.492 19 N N 2.809 121.256 118.700 -0.422 0.000 2.427 19 N HA 0.124 4.864 4.740 -0.000 0.000 0.269 19 N C -1.892 173.250 175.510 -0.613 0.000 1.235 19 N CA -1.772 51.057 53.050 -0.369 0.000 0.934 19 N CB 0.954 39.291 38.487 -0.249 0.000 1.121 19 N HN 0.217 nan 8.380 nan 0.000 0.480 20 P HA -0.045 nan 4.420 nan 0.000 0.221 20 P C 0.515 177.753 177.300 -0.103 0.000 1.150 20 P CA 1.123 64.046 63.100 -0.294 0.000 0.800 20 P CB 0.502 32.170 31.700 -0.054 0.000 0.787 21 Q N -0.573 119.161 119.800 -0.109 0.000 2.302 21 Q HA 0.193 4.533 4.340 -0.000 0.000 0.202 21 Q C 1.474 177.455 176.000 -0.032 0.000 0.936 21 Q CA 0.611 56.394 55.803 -0.034 0.000 0.886 21 Q CB -0.954 27.765 28.738 -0.032 0.000 0.986 21 Q HN 0.076 nan 8.270 nan 0.000 0.487 22 A N 2.487 125.249 122.820 -0.097 0.000 3.004 22 A HA 0.057 4.377 4.320 -0.000 0.000 0.252 22 A C -0.205 177.388 177.584 0.017 0.000 1.802 22 A CA -0.265 51.731 52.037 -0.069 0.000 1.424 22 A CB -1.471 17.453 19.000 -0.127 0.000 1.005 22 A HN 0.352 nan 8.150 nan 0.000 0.631 23 E N -0.379 119.874 120.200 0.087 0.000 2.414 23 E HA 0.382 4.732 4.350 -0.000 0.000 0.263 23 E C 0.942 177.595 176.600 0.088 0.000 1.000 23 E CA 0.121 56.625 56.400 0.174 0.000 0.914 23 E CB 0.385 30.153 29.700 0.113 0.000 0.948 23 E HN 0.774 nan 8.360 nan 0.000 0.444 24 G N 3.084 111.936 108.800 0.086 0.000 2.313 24 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 24 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 24 G C -0.005 174.910 174.900 0.026 0.000 1.023 24 G CA 0.252 45.361 45.100 0.016 0.000 0.626 24 G HN 0.785 nan 8.290 nan 0.000 0.503 25 Q N -0.433 119.396 119.800 0.050 0.000 2.445 25 Q HA 0.841 5.181 4.340 -0.000 0.000 0.281 25 Q C -0.867 175.127 176.000 -0.009 0.000 1.101 25 Q CA -1.250 54.554 55.803 0.002 0.000 0.833 25 Q CB 2.416 31.132 28.738 -0.037 0.000 1.416 25 Q HN 0.586 nan 8.270 nan 0.000 0.451 26 L N 1.686 122.831 121.223 -0.130 0.000 2.283 26 L HA 0.328 4.668 4.340 -0.000 0.000 0.281 26 L C -1.184 175.369 176.870 -0.527 0.000 1.033 26 L CA 0.089 54.726 54.840 -0.339 0.000 0.848 26 L CB 1.205 43.023 42.059 -0.401 0.000 1.226 26 L HN 0.745 nan 8.230 nan 0.000 0.429 27 Q N 4.736 124.230 119.800 -0.510 0.000 2.348 27 Q HA 0.283 4.623 4.340 -0.000 0.000 0.265 27 Q C -1.614 174.184 176.000 -0.337 0.000 0.998 27 Q CA -0.621 54.956 55.803 -0.377 0.000 0.831 27 Q CB 0.784 29.397 28.738 -0.209 0.000 1.251 27 Q HN 0.699 nan 8.270 nan 0.000 0.456 28 W N 4.965 126.251 121.300 -0.024 0.000 2.304 28 W HA 0.348 5.008 4.660 -0.000 0.000 0.313 28 W C -0.270 176.234 176.519 -0.024 0.000 1.323 28 W CA -0.579 56.762 57.345 -0.006 0.000 1.223 28 W CB 0.595 30.094 29.460 0.064 0.000 1.237 28 W HN 0.423 nan 8.180 nan 0.000 0.535 29 L N 3.507 124.869 121.223 0.232 0.000 2.332 29 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 29 L C 0.965 177.896 176.870 0.101 0.000 1.016 29 L CA -0.728 54.181 54.840 0.115 0.000 0.809 29 L CB 1.493 43.584 42.059 0.054 0.000 1.280 29 L HN 0.620 nan 8.230 nan 0.000 0.447 30 N N -0.343 118.395 118.700 0.063 0.000 2.113 30 N HA -0.022 4.718 4.740 -0.000 0.000 0.236 30 N C 0.701 176.236 175.510 0.042 0.000 1.263 30 N CA -0.306 52.772 53.050 0.048 0.000 0.831 30 N CB 0.375 38.878 38.487 0.028 0.000 1.259 30 N HN 0.312 nan 8.380 nan 0.000 0.469 31 R N 1.437 121.958 120.500 0.035 0.000 4.624 31 R HA 0.253 4.593 4.340 -0.000 0.000 0.214 31 R C -0.373 175.945 176.300 0.031 0.000 2.026 31 R CA 0.164 56.281 56.100 0.028 0.000 1.676 31 R CB -0.406 29.906 30.300 0.021 0.000 1.291 31 R HN 0.158 nan 8.270 nan 0.000 0.739 32 R N -0.501 120.024 120.500 0.042 0.000 2.837 32 R HA 0.519 4.859 4.340 -0.000 0.000 0.271 32 R C -0.625 175.704 176.300 0.048 0.000 0.993 32 R CA -1.277 54.850 56.100 0.045 0.000 0.931 32 R CB 1.312 31.646 30.300 0.057 0.000 1.206 32 R HN 0.183 nan 8.270 nan 0.000 0.474 33 A N 1.980 124.826 122.820 0.042 0.000 2.520 33 A HA 0.163 4.483 4.320 -0.000 0.000 0.245 33 A C 0.324 177.937 177.584 0.049 0.000 1.072 33 A CA 0.120 52.179 52.037 0.037 0.000 0.761 33 A CB -0.219 18.798 19.000 0.028 0.000 1.004 33 A HN 0.817 nan 8.150 nan 0.000 0.499 34 N N -1.359 117.364 118.700 0.038 0.000 2.829 34 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 34 N C 0.004 175.577 175.510 0.105 0.000 1.090 34 N CA 1.220 54.290 53.050 0.034 0.000 0.781 34 N CB -1.685 36.813 38.487 0.019 0.000 1.124 34 N HN 1.242 nan 8.380 nan 0.000 0.559 35 A N 0.223 123.114 122.820 0.119 0.000 2.330 35 A HA 0.891 5.211 4.320 -0.000 0.000 0.329 35 A C -0.153 177.500 177.584 0.115 0.000 1.135 35 A CA -0.432 51.710 52.037 0.175 0.000 0.817 35 A CB 1.395 20.471 19.000 0.126 0.000 1.269 35 A HN 0.149 nan 8.150 nan 0.000 0.469 36 L N 0.749 122.045 121.223 0.122 0.000 2.422 36 L HA 0.720 5.060 4.340 -0.000 0.000 0.264 36 L C -1.541 175.342 176.870 0.022 0.000 0.984 36 L CA -0.742 54.140 54.840 0.070 0.000 0.819 36 L CB 2.365 44.477 42.059 0.089 0.000 1.330 36 L HN 0.673 nan 8.230 nan 0.000 0.410 37 L N 3.599 124.827 121.223 0.009 0.000 2.929 37 L HA 0.741 5.081 4.340 -0.000 0.000 0.246 37 L C -1.396 175.474 176.870 -0.001 0.000 0.960 37 L CA 0.249 55.082 54.840 -0.012 0.000 1.056 37 L CB 1.057 43.104 42.059 -0.020 0.000 1.437 37 L HN 0.713 nan 8.230 nan 0.000 0.514 38 A N 2.791 125.613 122.820 0.003 0.000 2.557 38 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 38 A C -0.137 177.455 177.584 0.013 0.000 1.139 38 A CA -0.129 51.913 52.037 0.008 0.000 0.665 38 A CB 1.016 20.021 19.000 0.010 0.000 1.285 38 A HN 0.728 nan 8.150 nan 0.000 0.433 39 N N -0.749 117.959 118.700 0.013 0.000 2.725 39 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 39 N C 0.885 176.410 175.510 0.025 0.000 1.103 39 N CA 2.789 55.849 53.050 0.016 0.000 0.707 39 N CB -1.267 37.229 38.487 0.015 0.000 1.043 39 N HN 2.311 nan 8.380 nan 0.000 0.553 40 G N -3.031 105.781 108.800 0.020 0.000 2.284 40 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.201 40 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.201 40 G C -0.109 174.801 174.900 0.017 0.000 0.998 40 G CA -0.033 45.081 45.100 0.023 0.000 0.651 40 G HN 0.398 nan 8.290 nan 0.000 0.489 41 V N 2.717 122.638 119.914 0.012 0.000 2.555 41 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 41 V C 0.250 176.329 176.094 -0.025 0.000 1.044 41 V CA -0.253 62.039 62.300 -0.014 0.000 1.026 41 V CB 1.446 33.253 31.823 -0.027 0.000 0.981 41 V HN 0.328 nan 8.190 nan 0.000 0.480 42 E N 3.601 123.781 120.200 -0.032 0.000 2.202 42 E HA 0.444 4.794 4.350 -0.000 0.000 0.272 42 E C -0.920 175.662 176.600 -0.030 0.000 0.951 42 E CA -0.976 55.411 56.400 -0.022 0.000 0.813 42 E CB 2.848 32.541 29.700 -0.012 0.000 1.151 42 E HN 0.454 nan 8.360 nan 0.000 0.398 43 L N 3.006 124.222 121.223 -0.011 0.000 2.426 43 L HA 0.276 4.616 4.340 -0.000 0.000 0.255 43 L C -0.729 176.159 176.870 0.031 0.000 1.080 43 L CA -0.064 54.781 54.840 0.008 0.000 0.960 43 L CB 0.032 42.102 42.059 0.017 0.000 1.326 43 L HN 0.304 nan 8.230 nan 0.000 0.441 44 R N 3.157 123.675 120.500 0.030 0.000 2.437 44 R HA 0.385 4.725 4.340 -0.000 0.000 0.310 44 R C -0.611 175.716 176.300 0.045 0.000 0.955 44 R CA -0.691 55.428 56.100 0.032 0.000 0.851 44 R CB 1.240 31.551 30.300 0.018 0.000 1.161 44 R HN 0.470 nan 8.270 nan 0.000 0.446 45 D N 2.057 122.485 120.400 0.046 0.000 2.800 45 D HA -0.207 4.433 4.640 -0.000 0.000 0.232 45 D C -0.053 176.295 176.300 0.081 0.000 1.137 45 D CA 1.088 55.118 54.000 0.050 0.000 0.718 45 D CB -0.746 40.076 40.800 0.037 0.000 1.084 45 D HN 0.853 nan 8.370 nan 0.000 0.432 46 N N -0.704 118.065 118.700 0.114 0.000 2.778 46 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 46 N C -0.531 175.142 175.510 0.272 0.000 1.069 46 N CA 1.907 55.081 53.050 0.207 0.000 0.831 46 N CB -0.352 38.229 38.487 0.157 0.000 1.142 46 N HN 0.619 nan 8.380 nan 0.000 0.573 47 Q N -0.273 119.628 119.800 0.167 0.000 2.297 47 Q HA 0.613 4.953 4.340 -0.000 0.000 0.269 47 Q C -0.298 175.750 176.000 0.081 0.000 1.051 47 Q CA -0.908 54.983 55.803 0.148 0.000 0.869 47 Q CB 1.620 30.411 28.738 0.087 0.000 1.346 47 Q HN 0.177 nan 8.270 nan 0.000 0.457 48 L N 1.245 122.494 121.223 0.044 0.000 2.309 48 L HA 0.480 4.820 4.340 -0.000 0.000 0.282 48 L C -0.805 176.019 176.870 -0.076 0.000 1.036 48 L CA -0.935 53.858 54.840 -0.078 0.000 0.806 48 L CB 1.506 43.419 42.059 -0.242 0.000 1.220 48 L HN 0.299 nan 8.230 nan 0.000 0.429 49 V N 3.951 123.817 119.914 -0.079 0.000 2.370 49 V HA 0.252 4.372 4.120 -0.000 0.000 0.283 49 V C 0.178 176.215 176.094 -0.095 0.000 1.023 49 V CA -0.761 61.497 62.300 -0.069 0.000 0.857 49 V CB 1.761 33.562 31.823 -0.036 0.000 0.985 49 V HN 0.397 nan 8.190 nan 0.000 0.443 50 V N 8.201 128.039 119.914 -0.128 0.000 2.470 50 V HA 0.152 4.272 4.120 -0.000 0.000 0.276 50 V C -1.318 174.748 176.094 -0.047 0.000 1.040 50 V CA -0.734 61.468 62.300 -0.163 0.000 1.008 50 V CB 1.255 32.917 31.823 -0.267 0.000 0.990 50 V HN 0.791 nan 8.190 nan 0.000 0.477 51 P HA 0.031 nan 4.420 nan 0.000 0.221 51 P C 0.233 177.574 177.300 0.068 0.000 1.155 51 P CA 0.692 63.819 63.100 0.046 0.000 0.812 51 P CB 0.342 32.082 31.700 0.066 0.000 0.801 52 S N -2.596 113.179 115.700 0.125 0.000 2.588 52 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 52 S C -0.831 173.882 174.600 0.189 0.000 1.157 52 S CA -1.010 57.265 58.200 0.125 0.000 0.824 52 S CB 1.499 64.759 63.200 0.101 0.000 1.126 52 S HN -0.036 nan 8.310 nan 0.000 0.464 53 E N -0.104 120.175 120.200 0.132 0.000 2.409 53 E HA 0.501 4.851 4.350 -0.000 0.000 0.257 53 E C 0.506 177.202 176.600 0.160 0.000 1.150 53 E CA 0.718 57.204 56.400 0.143 0.000 0.942 53 E CB 0.270 30.020 29.700 0.084 0.000 0.979 53 E HN 1.273 nan 8.360 nan 0.000 0.447 54 G N 0.864 109.762 108.800 0.163 0.000 2.334 54 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.315 54 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.315 54 G C -1.423 173.559 174.900 0.136 0.000 1.284 54 G CA -0.757 44.395 45.100 0.085 0.000 0.985 54 G HN 0.493 nan 8.290 nan 0.000 0.504 55 L N 0.194 121.425 121.223 0.013 0.000 2.292 55 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 55 L C -0.678 176.169 176.870 -0.038 0.000 1.065 55 L CA -0.657 54.219 54.840 0.059 0.000 0.806 55 L CB 1.191 43.258 42.059 0.013 0.000 1.175 55 L HN 0.539 nan 8.230 nan 0.000 0.431 56 Y N 2.441 122.790 120.300 0.082 0.000 2.446 56 Y HA 0.395 4.945 4.550 -0.000 0.000 0.345 56 Y C -0.226 175.750 175.900 0.127 0.000 0.984 56 Y CA -0.747 57.410 58.100 0.095 0.000 1.058 56 Y CB 2.202 40.721 38.460 0.099 0.000 1.220 56 Y HN 0.342 nan 8.280 nan 0.000 0.455 57 L N 5.045 126.424 121.223 0.260 0.000 2.290 57 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 57 L C -1.045 176.036 176.870 0.353 0.000 1.078 57 L CA -0.015 54.988 54.840 0.271 0.000 0.815 57 L CB -0.034 42.160 42.059 0.225 0.000 1.162 57 L HN 0.449 nan 8.230 nan 0.000 0.435 58 I N 6.696 127.492 120.570 0.378 0.000 2.436 58 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 58 I C -1.096 175.226 176.117 0.343 0.000 1.010 58 I CA -0.767 60.711 61.300 0.296 0.000 1.098 58 I CB 1.288 39.461 38.000 0.287 0.000 1.266 58 I HN 0.647 nan 8.210 nan 0.000 0.434 59 Y N 3.395 123.795 120.300 0.167 0.000 2.588 59 Y HA 0.849 5.399 4.550 -0.000 0.000 0.343 59 Y C -0.724 175.251 175.900 0.125 0.000 1.065 59 Y CA -1.169 56.989 58.100 0.098 0.000 1.038 59 Y CB 1.916 40.475 38.460 0.165 0.000 1.297 59 Y HN 0.487 nan 8.280 nan 0.000 0.467 60 S N 1.291 117.001 115.700 0.016 0.000 2.558 60 S HA 0.407 4.877 4.470 -0.000 0.000 0.277 60 S C -2.244 172.229 174.600 -0.211 0.000 1.143 60 S CA -0.678 57.530 58.200 0.014 0.000 0.865 60 S CB 1.874 65.127 63.200 0.088 0.000 1.102 60 S HN 1.042 nan 8.310 nan 0.000 0.454 61 Q N 2.679 122.250 119.800 -0.381 0.000 2.331 61 Q HA 0.725 5.064 4.340 -0.000 0.000 0.272 61 Q C -1.406 174.387 176.000 -0.345 0.000 1.062 61 Q CA -0.825 54.763 55.803 -0.359 0.000 0.806 61 Q CB 1.966 30.403 28.738 -0.502 0.000 1.312 61 Q HN 0.799 nan 8.270 nan 0.000 0.431 62 V N 0.975 120.700 119.914 -0.315 0.000 2.960 62 V HA 0.815 4.935 4.120 -0.000 0.000 0.315 62 V C -1.386 174.528 176.094 -0.301 0.000 1.087 62 V CA -1.010 61.037 62.300 -0.421 0.000 0.982 62 V CB 1.872 33.242 31.823 -0.756 0.000 1.039 62 V HN 0.741 nan 8.190 nan 0.000 0.437 63 L N 2.690 123.688 121.223 -0.374 0.000 2.406 63 L HA 0.767 5.107 4.340 -0.000 0.000 0.272 63 L C -1.185 175.478 176.870 -0.346 0.000 0.980 63 L CA -0.141 54.581 54.840 -0.197 0.000 0.831 63 L CB 1.391 43.446 42.059 -0.008 0.000 1.253 63 L HN 0.676 nan 8.230 nan 0.000 0.406 64 F N 2.505 122.503 119.950 0.080 0.000 2.432 64 F HA 0.821 5.348 4.527 0.000 0.000 0.329 64 F C 0.468 176.196 175.800 -0.121 0.000 1.076 64 F CA -0.265 57.770 58.000 0.058 0.000 1.018 64 F CB 2.165 41.305 39.000 0.234 0.000 1.201 64 F HN 0.532 nan 8.300 nan 0.000 0.489 65 S N 0.237 115.731 115.700 -0.343 0.000 2.543 65 S HA 0.846 5.316 4.470 -0.000 0.000 0.273 65 S C -0.976 172.807 174.600 -1.361 0.000 1.152 65 S CA -0.675 56.835 58.200 -1.150 0.000 0.910 65 S CB 1.407 64.003 63.200 -1.007 0.000 1.105 65 S HN 1.126 nan 8.310 nan 0.000 0.465 66 G N 0.490 107.942 108.800 -2.248 0.000 2.672 66 G HA2 0.554 4.514 3.960 -0.000 0.000 0.292 66 G HA3 0.554 4.514 3.960 -0.000 0.000 0.292 66 G C -0.428 173.948 174.900 -0.873 0.000 1.375 66 G CA -0.801 43.558 45.100 -1.236 0.000 0.890 66 G HN 0.668 nan 8.290 nan 0.000 0.476 67 Q N -0.846 118.775 119.800 -0.297 0.000 2.392 67 Q HA 0.339 4.679 4.340 -0.000 0.000 0.203 67 Q C 1.081 177.077 176.000 -0.007 0.000 0.917 67 Q CA 0.644 56.354 55.803 -0.154 0.000 0.939 67 Q CB 0.870 29.560 28.738 -0.081 0.000 1.063 67 Q HN 0.734 nan 8.270 nan 0.000 0.516 68 G N -1.047 107.824 108.800 0.119 0.000 2.570 68 G HA2 0.321 4.281 3.960 -0.000 0.000 0.310 68 G HA3 0.321 4.281 3.960 -0.000 0.000 0.310 68 G C -1.760 173.319 174.900 0.298 0.000 1.266 68 G CA -0.534 44.684 45.100 0.196 0.000 0.825 68 G HN 0.044 nan 8.290 nan 0.000 0.483 69 c N 1.998 120.687 118.600 0.147 0.000 2.437 69 c HA 0.537 5.107 4.570 -0.000 0.000 0.307 69 c C -0.564 173.544 174.090 0.030 0.000 1.093 69 c CA -0.661 55.704 56.329 0.060 0.000 1.463 69 c CB 0.372 42.867 42.510 -0.025 0.000 1.926 69 c HN 0.647 nan 8.230 nan 0.000 0.420 70 P HA -0.051 nan 4.420 nan 0.000 0.202 70 P C 0.677 177.960 177.300 -0.028 0.000 1.171 70 P CA 1.036 64.157 63.100 0.035 0.000 0.925 70 P CB 0.008 31.757 31.700 0.081 0.000 0.760 71 S N -1.809 113.851 115.700 -0.066 0.000 2.730 71 S HA 0.247 4.717 4.470 -0.000 0.000 0.284 71 S C 1.260 175.725 174.600 -0.224 0.000 1.153 71 S CA 0.085 58.191 58.200 -0.157 0.000 0.995 71 S CB 0.508 63.592 63.200 -0.193 0.000 1.058 71 S HN 0.374 nan 8.310 nan 0.000 0.552 72 T N -2.195 112.151 114.554 -0.348 0.000 2.977 72 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 72 T C 0.610 175.162 174.700 -0.247 0.000 1.105 72 T CA 0.949 62.875 62.100 -0.290 0.000 1.116 72 T CB -1.022 67.697 68.868 -0.249 0.000 0.878 72 T HN 0.928 nan 8.240 nan 0.000 0.509 73 H N -1.056 117.969 119.070 -0.075 0.000 3.275 73 H HA 0.578 5.134 4.556 -0.000 0.000 0.326 73 H C -1.835 173.427 175.328 -0.109 0.000 1.096 73 H CA -1.007 54.982 56.048 -0.100 0.000 1.579 73 H CB 0.483 30.198 29.762 -0.079 0.000 1.834 73 H HN 0.027 nan 8.280 nan 0.000 0.510 74 V N 4.871 124.744 119.914 -0.069 0.000 2.427 74 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 74 V C 0.287 176.279 176.094 -0.170 0.000 1.034 74 V CA -0.615 61.617 62.300 -0.114 0.000 0.893 74 V CB 1.665 33.357 31.823 -0.218 0.000 0.982 74 V HN 0.589 nan 8.190 nan 0.000 0.452 75 L N 6.245 127.392 121.223 -0.127 0.000 2.325 75 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 75 L C -0.779 175.967 176.870 -0.206 0.000 1.004 75 L CA -0.412 54.334 54.840 -0.156 0.000 0.823 75 L CB 1.653 43.655 42.059 -0.094 0.000 1.236 75 L HN 0.418 nan 8.230 nan 0.000 0.415 76 L N 3.257 124.293 121.223 -0.312 0.000 2.307 76 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 76 L C 0.240 176.961 176.870 -0.248 0.000 1.023 76 L CA -0.381 54.166 54.840 -0.489 0.000 0.810 76 L CB 1.955 43.421 42.059 -0.988 0.000 1.231 76 L HN 0.621 nan 8.230 nan 0.000 0.423 77 T N -1.698 112.791 114.554 -0.109 0.000 2.876 77 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 77 T C -0.975 173.878 174.700 0.255 0.000 1.014 77 T CA -0.745 61.394 62.100 0.064 0.000 0.986 77 T CB 1.919 70.811 68.868 0.041 0.000 1.021 77 T HN 0.540 nan 8.240 nan 0.000 0.458 78 H N 0.856 120.002 119.070 0.126 0.000 2.689 78 H HA 0.672 5.228 4.556 -0.000 0.000 0.346 78 H C -1.224 174.129 175.328 0.042 0.000 1.037 78 H CA -0.334 55.786 56.048 0.120 0.000 1.234 78 H CB 1.816 31.669 29.762 0.150 0.000 1.572 78 H HN 0.850 nan 8.280 nan 0.000 0.524 79 T N 6.387 120.849 114.554 -0.154 0.000 2.971 79 T HA 0.414 4.764 4.350 -0.000 0.000 0.304 79 T C -0.137 174.377 174.700 -0.310 0.000 1.038 79 T CA -0.602 61.362 62.100 -0.226 0.000 1.007 79 T CB 0.826 69.647 68.868 -0.079 0.000 1.055 79 T HN 0.468 nan 8.240 nan 0.000 0.451 80 I N 3.673 124.048 120.570 -0.324 0.000 2.328 80 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 80 I C 0.458 176.447 176.117 -0.213 0.000 1.012 80 I CA -0.375 60.750 61.300 -0.292 0.000 1.195 80 I CB 1.051 38.885 38.000 -0.275 0.000 1.350 80 I HN 0.676 nan 8.210 nan 0.000 0.464 81 S N 6.681 122.280 115.700 -0.170 0.000 2.607 81 S HA 0.656 5.126 4.470 -0.000 0.000 0.303 81 S C -0.492 174.030 174.600 -0.129 0.000 1.086 81 S CA -0.988 57.128 58.200 -0.140 0.000 0.995 81 S CB 2.514 65.661 63.200 -0.088 0.000 1.084 81 S HN 0.647 nan 8.310 nan 0.000 0.507 82 R N 1.011 121.434 120.500 -0.128 0.000 2.439 82 R HA 0.510 4.850 4.340 -0.000 0.000 0.310 82 R C -1.430 174.844 176.300 -0.043 0.000 0.955 82 R CA -0.671 55.364 56.100 -0.108 0.000 0.853 82 R CB 0.655 30.857 30.300 -0.165 0.000 1.171 82 R HN 0.829 nan 8.270 nan 0.000 0.449 83 I N 4.766 125.323 120.570 -0.022 0.000 2.316 83 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 83 I C 0.437 176.562 176.117 0.013 0.000 1.107 83 I CA -0.486 60.821 61.300 0.013 0.000 1.219 83 I CB 1.198 39.203 38.000 0.008 0.000 1.455 83 I HN 0.587 nan 8.210 nan 0.000 0.498 84 A N 4.824 127.669 122.820 0.041 0.000 2.371 84 A HA 0.359 4.679 4.320 -0.000 0.000 0.257 84 A C 1.265 178.875 177.584 0.044 0.000 1.089 84 A CA -0.441 51.619 52.037 0.039 0.000 0.794 84 A CB 0.780 19.817 19.000 0.062 0.000 1.029 84 A HN 0.513 nan 8.150 nan 0.000 0.488 85 V N 2.094 122.024 119.914 0.026 0.000 2.515 85 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 85 V C 2.593 178.704 176.094 0.028 0.000 1.058 85 V CA 2.582 64.893 62.300 0.018 0.000 1.064 85 V CB -1.090 30.741 31.823 0.012 0.000 0.675 85 V HN 1.041 nan 8.190 nan 0.000 0.461 86 S N -1.491 114.241 115.700 0.054 0.000 2.406 86 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 86 S C 0.806 175.475 174.600 0.116 0.000 1.020 86 S CA 0.824 59.067 58.200 0.073 0.000 0.965 86 S CB -0.314 62.936 63.200 0.083 0.000 0.798 86 S HN 0.627 nan 8.310 nan 0.000 0.488 87 Y N 2.155 122.451 120.300 -0.006 0.000 2.535 87 Y HA 0.345 4.895 4.550 -0.000 0.000 0.341 87 Y C -0.540 175.353 175.900 -0.013 0.000 1.041 87 Y CA -0.780 57.315 58.100 -0.008 0.000 1.307 87 Y CB 0.850 39.305 38.460 -0.007 0.000 1.095 87 Y HN 0.108 nan 8.280 nan 0.000 0.534 88 Q N 5.145 124.890 119.800 -0.091 0.000 3.181 88 Q HA 0.234 4.574 4.340 -0.000 0.000 0.293 88 Q C -0.686 175.294 176.000 -0.034 0.000 1.406 88 Q CA -0.033 55.749 55.803 -0.035 0.000 1.026 88 Q CB 0.029 28.734 28.738 -0.055 0.000 1.630 88 Q HN 0.662 nan 8.270 nan 0.000 0.553 89 T N -2.753 111.847 114.554 0.076 0.000 2.942 89 T HA 0.333 4.682 4.350 -0.000 0.000 0.327 89 T C -3.025 171.747 174.700 0.119 0.000 1.360 89 T CA -2.032 60.117 62.100 0.082 0.000 1.055 89 T CB 1.506 70.420 68.868 0.077 0.000 1.261 89 T HN -0.066 nan 8.240 nan 0.000 0.485 90 P HA 0.273 nan 4.420 nan 0.000 0.258 90 P C -0.869 176.446 177.300 0.026 0.000 1.172 90 P CA -0.140 62.976 63.100 0.028 0.000 0.762 90 P CB 0.221 31.928 31.700 0.012 0.000 0.764 91 V N 4.597 124.502 119.914 -0.015 0.000 2.588 91 V HA 0.256 4.376 4.120 -0.000 0.000 0.304 91 V C 0.126 176.161 176.094 -0.098 0.000 1.042 91 V CA -0.878 61.386 62.300 -0.061 0.000 0.877 91 V CB 1.878 33.630 31.823 -0.118 0.000 0.996 91 V HN 0.354 nan 8.190 nan 0.000 0.425 92 N N 3.735 122.382 118.700 -0.087 0.000 2.452 92 N HA 0.286 5.026 4.740 -0.000 0.000 0.266 92 N C 0.646 176.080 175.510 -0.127 0.000 1.209 92 N CA -0.005 52.985 53.050 -0.099 0.000 0.929 92 N CB 1.262 39.711 38.487 -0.063 0.000 1.063 92 N HN 0.591 nan 8.380 nan 0.000 0.472 93 L N 1.345 122.445 121.223 -0.205 0.000 2.269 93 L HA 0.290 4.630 4.340 -0.000 0.000 0.200 93 L C 0.241 177.089 176.870 -0.037 0.000 1.069 93 L CA 0.705 55.365 54.840 -0.299 0.000 0.804 93 L CB 0.026 41.564 42.059 -0.869 0.000 0.987 93 L HN 0.285 nan 8.230 nan 0.000 0.468 94 L N -1.166 120.017 121.223 -0.066 0.000 2.422 94 L HA 0.599 4.939 4.340 -0.000 0.000 0.264 94 L C -0.690 176.141 176.870 -0.066 0.000 0.984 94 L CA -0.266 54.579 54.840 0.010 0.000 0.819 94 L CB 2.164 44.248 42.059 0.043 0.000 1.330 94 L HN -0.146 nan 8.230 nan 0.000 0.410 95 S N 1.217 116.901 115.700 -0.028 0.000 2.552 95 S HA 0.932 5.402 4.470 -0.000 0.000 0.272 95 S C -1.801 172.805 174.600 0.010 0.000 1.150 95 S CA -0.006 58.170 58.200 -0.039 0.000 0.849 95 S CB 1.995 65.176 63.200 -0.032 0.000 1.113 95 S HN 0.947 nan 8.310 nan 0.000 0.458 96 A N 2.879 125.718 122.820 0.032 0.000 2.606 96 A HA 0.881 5.201 4.320 -0.000 0.000 0.293 96 A C -1.612 176.011 177.584 0.064 0.000 1.082 96 A CA -0.672 51.402 52.037 0.062 0.000 0.685 96 A CB 1.139 20.201 19.000 0.102 0.000 1.284 96 A HN 0.801 nan 8.150 nan 0.000 0.408 97 I N 0.071 120.665 120.570 0.041 0.000 2.730 97 I HA 0.756 4.926 4.170 -0.000 0.000 0.298 97 I C -0.337 175.776 176.117 -0.007 0.000 1.089 97 I CA -0.883 60.421 61.300 0.007 0.000 1.041 97 I CB 2.437 40.426 38.000 -0.018 0.000 1.235 97 I HN 0.719 nan 8.210 nan 0.000 0.423 98 R N 2.592 123.058 120.500 -0.056 0.000 2.668 98 R HA 0.596 4.936 4.340 -0.000 0.000 0.272 98 R C -1.498 174.699 176.300 -0.172 0.000 1.019 98 R CA -0.586 55.468 56.100 -0.077 0.000 0.894 98 R CB 2.055 32.341 30.300 -0.023 0.000 1.228 98 R HN 0.738 nan 8.270 nan 0.000 0.460 99 S N 3.125 118.718 115.700 -0.179 0.000 2.745 99 S HA 0.439 4.909 4.470 -0.000 0.000 0.283 99 S C -2.282 172.128 174.600 -0.317 0.000 1.170 99 S CA -1.107 56.946 58.200 -0.245 0.000 1.119 99 S CB 1.849 64.952 63.200 -0.161 0.000 1.035 99 S HN 0.575 nan 8.310 nan 0.000 0.483 100 P HA 0.303 nan 4.420 nan 0.000 0.240 100 P C -0.459 176.482 177.300 -0.599 0.000 1.190 100 P CA 0.048 62.716 63.100 -0.721 0.000 0.781 100 P CB 0.061 30.752 31.700 -1.683 0.000 0.931 101 c N 0.339 118.664 118.600 -0.459 0.000 2.397 101 c HA 0.511 5.081 4.570 -0.000 0.000 0.325 101 c C -0.045 173.939 174.090 -0.178 0.000 1.201 101 c CA -0.440 55.699 56.329 -0.317 0.000 1.377 101 c CB 1.258 43.569 42.510 -0.332 0.000 2.038 101 c HN 0.177 nan 8.230 nan 0.000 0.457 112 N N 1.844 120.581 118.700 0.061 0.000 2.483 112 N HA 0.464 5.204 4.740 -0.000 0.000 0.269 112 N C -2.578 172.977 175.510 0.074 0.000 1.209 112 N CA -1.031 52.059 53.050 0.067 0.000 0.969 112 N CB 0.896 39.429 38.487 0.077 0.000 1.173 112 N HN 0.307 nan 8.380 nan 0.000 0.475 113 P HA 0.166 nan 4.420 nan 0.000 0.274 113 P C -0.855 176.493 177.300 0.079 0.000 1.237 113 P CA -0.220 62.864 63.100 -0.026 0.000 0.793 113 P CB 0.459 32.213 31.700 0.091 0.000 0.977 114 W N 1.288 122.490 121.300 -0.164 0.000 3.129 114 W HA 0.517 5.177 4.660 -0.000 0.000 0.333 114 W C -2.481 173.855 176.519 -0.305 0.000 1.141 114 W CA -0.888 56.391 57.345 -0.110 0.000 1.224 114 W CB 0.484 29.883 29.460 -0.101 0.000 1.393 114 W HN 0.290 nan 8.180 nan 0.000 0.499 115 Y N 1.961 122.473 120.300 0.354 0.000 2.361 115 Y HA 0.327 4.877 4.550 -0.000 0.000 0.337 115 Y C -0.059 176.046 175.900 0.341 0.000 0.965 115 Y CA -0.803 57.452 58.100 0.257 0.000 1.091 115 Y CB 2.134 40.659 38.460 0.108 0.000 1.182 115 Y HN 0.238 nan 8.280 nan 0.000 0.450 116 E N 5.050 125.563 120.200 0.522 0.000 2.220 116 E HA 0.355 4.705 4.350 -0.000 0.000 0.256 116 E C -2.961 173.869 176.600 0.383 0.000 0.881 116 E CA -2.161 54.478 56.400 0.398 0.000 0.766 116 E CB 2.137 32.032 29.700 0.326 0.000 1.187 116 E HN 0.279 nan 8.360 nan 0.000 0.419 117 P HA 0.472 nan 4.420 nan 0.000 0.300 117 P C -0.238 177.208 177.300 0.243 0.000 1.326 117 P CA -0.451 62.786 63.100 0.229 0.000 0.844 117 P CB 1.240 33.054 31.700 0.190 0.000 0.992 118 I N 3.023 123.746 120.570 0.254 0.000 2.530 118 I HA 0.457 4.627 4.170 -0.000 0.000 0.297 118 I C -0.799 175.511 176.117 0.320 0.000 1.011 118 I CA -1.016 60.455 61.300 0.284 0.000 1.107 118 I CB 1.913 40.113 38.000 0.333 0.000 1.285 118 I HN 0.347 nan 8.210 nan 0.000 0.436 119 Y N 5.938 126.351 120.300 0.188 0.000 2.442 119 Y HA 0.721 5.271 4.550 -0.000 0.000 0.344 119 Y C -1.571 174.436 175.900 0.178 0.000 0.976 119 Y CA -0.659 57.555 58.100 0.189 0.000 1.040 119 Y CB 1.634 40.193 38.460 0.166 0.000 1.228 119 Y HN 0.342 nan 8.280 nan 0.000 0.451 120 L N 4.799 125.892 121.223 -0.217 0.000 2.388 120 L HA 0.970 5.310 4.340 -0.000 0.000 0.264 120 L C -0.460 176.335 176.870 -0.124 0.000 0.998 120 L CA -1.065 53.739 54.840 -0.060 0.000 0.817 120 L CB 2.539 44.529 42.059 -0.116 0.000 1.338 120 L HN 0.844 nan 8.230 nan 0.000 0.414 121 G N 0.304 109.204 108.800 0.166 0.000 2.716 121 G HA2 0.626 4.586 3.960 -0.000 0.000 0.299 121 G HA3 0.626 4.586 3.960 -0.000 0.000 0.299 121 G C -1.251 173.805 174.900 0.260 0.000 1.450 121 G CA 0.054 45.322 45.100 0.280 0.000 0.968 121 G HN 0.926 nan 8.290 nan 0.000 0.566 122 G N -1.165 107.793 108.800 0.263 0.000 2.495 122 G HA2 0.679 4.639 3.960 -0.000 0.000 0.294 122 G HA3 0.679 4.639 3.960 -0.000 0.000 0.294 122 G C -1.800 173.061 174.900 -0.066 0.000 1.397 122 G CA -0.340 44.790 45.100 0.050 0.000 0.790 122 G HN 1.238 nan 8.290 nan 0.000 0.486 123 V N 0.405 120.059 119.914 -0.433 0.000 2.459 123 V HA 0.790 4.910 4.120 -0.000 0.000 0.295 123 V C -0.935 174.761 176.094 -0.665 0.000 1.029 123 V CA -0.361 61.755 62.300 -0.307 0.000 0.874 123 V CB 0.759 32.491 31.823 -0.152 0.000 0.985 123 V HN 0.549 nan 8.190 nan 0.000 0.438 124 F N 1.710 121.721 119.950 0.103 0.000 2.613 124 F HA 0.551 5.078 4.527 -0.000 0.000 0.314 124 F C -0.008 175.862 175.800 0.117 0.000 1.075 124 F CA -0.892 57.159 58.000 0.085 0.000 0.945 124 F CB 2.043 41.079 39.000 0.060 0.000 1.310 124 F HN 0.403 nan 8.300 nan 0.000 0.467 125 Q N 2.286 122.253 119.800 0.278 0.000 2.279 125 Q HA 0.664 5.004 4.340 -0.000 0.000 0.256 125 Q C -1.811 174.303 176.000 0.190 0.000 0.937 125 Q CA -0.157 55.773 55.803 0.212 0.000 0.933 125 Q CB 0.844 29.664 28.738 0.137 0.000 1.189 125 Q HN 0.670 nan 8.270 nan 0.000 0.417 126 L N 2.784 124.129 121.223 0.204 0.000 2.341 126 L HA 0.602 4.942 4.340 -0.000 0.000 0.267 126 L C -0.279 176.641 176.870 0.084 0.000 1.009 126 L CA -1.137 53.745 54.840 0.069 0.000 0.819 126 L CB 2.077 44.036 42.059 -0.165 0.000 1.323 126 L HN 0.653 nan 8.230 nan 0.000 0.425 127 E N 1.158 121.373 120.200 0.026 0.000 2.235 127 E HA 0.451 4.801 4.350 -0.000 0.000 0.265 127 E C -2.536 174.069 176.600 0.010 0.000 0.940 127 E CA -2.218 54.205 56.400 0.037 0.000 0.819 127 E CB 1.439 31.159 29.700 0.033 0.000 1.206 127 E HN 0.204 nan 8.360 nan 0.000 0.409 128 P HA 0.078 nan 4.420 nan 0.000 0.268 128 P C 0.678 177.976 177.300 -0.003 0.000 1.204 128 P CA 0.927 64.034 63.100 0.012 0.000 0.768 128 P CB 0.381 32.095 31.700 0.024 0.000 0.842 129 G N 1.839 110.630 108.800 -0.015 0.000 2.195 129 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 129 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 129 G C -0.044 174.841 174.900 -0.025 0.000 0.984 129 G CA -0.308 44.783 45.100 -0.015 0.000 0.633 129 G HN 0.494 nan 8.290 nan 0.000 0.525 130 D N 1.031 121.406 120.400 -0.042 0.000 2.443 130 D HA 0.482 5.122 4.640 -0.000 0.000 0.239 130 D C 0.998 177.258 176.300 -0.068 0.000 1.136 130 D CA 0.411 54.378 54.000 -0.055 0.000 0.879 130 D CB 0.424 41.174 40.800 -0.083 0.000 1.195 130 D HN 0.429 nan 8.370 nan 0.000 0.443 131 R N 1.873 122.344 120.500 -0.049 0.000 2.562 131 R HA 0.600 4.940 4.340 -0.000 0.000 0.298 131 R C -0.662 175.617 176.300 -0.035 0.000 0.961 131 R CA -0.870 55.208 56.100 -0.037 0.000 0.881 131 R CB 1.484 31.777 30.300 -0.011 0.000 1.159 131 R HN 0.297 nan 8.270 nan 0.000 0.450 132 L N 1.613 122.831 121.223 -0.008 0.000 2.362 132 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 132 L C -0.116 176.836 176.870 0.137 0.000 0.998 132 L CA -0.695 54.172 54.840 0.046 0.000 0.820 132 L CB 2.097 44.201 42.059 0.075 0.000 1.270 132 L HN 0.709 nan 8.230 nan 0.000 0.415 133 S N 1.610 117.329 115.700 0.032 0.000 2.526 133 S HA 0.866 5.336 4.470 -0.000 0.000 0.293 133 S C -0.611 173.818 174.600 -0.284 0.000 1.092 133 S CA -0.743 57.446 58.200 -0.019 0.000 0.980 133 S CB 2.207 65.420 63.200 0.021 0.000 1.048 133 S HN 0.690 nan 8.310 nan 0.000 0.483 134 A N 2.433 125.016 122.820 -0.397 0.000 2.316 134 A HA 0.687 5.007 4.320 -0.000 0.000 0.324 134 A C -0.349 177.299 177.584 0.108 0.000 1.375 134 A CA -0.639 51.165 52.037 -0.388 0.000 0.882 134 A CB 0.188 18.619 19.000 -0.949 0.000 1.152 134 A HN 0.857 nan 8.150 nan 0.000 0.512 135 E N 1.778 122.031 120.200 0.089 0.000 2.238 135 E HA 0.622 4.972 4.350 -0.000 0.000 0.267 135 E C -0.728 175.994 176.600 0.203 0.000 0.887 135 E CA -0.598 55.874 56.400 0.119 0.000 0.769 135 E CB 2.560 32.293 29.700 0.056 0.000 1.187 135 E HN 0.754 nan 8.360 nan 0.000 0.416 136 I N -0.440 120.233 120.570 0.172 0.000 2.846 136 I HA 0.438 4.608 4.170 -0.000 0.000 0.307 136 I C 0.691 176.908 176.117 0.165 0.000 1.053 136 I CA -0.977 60.463 61.300 0.233 0.000 1.050 136 I CB 1.673 39.843 38.000 0.284 0.000 1.239 136 I HN 0.389 nan 8.210 nan 0.000 0.439 137 N N 2.404 121.198 118.700 0.156 0.000 2.395 137 N HA -0.021 4.719 4.740 -0.000 0.000 0.175 137 N C 0.309 175.882 175.510 0.106 0.000 1.029 137 N CA 0.598 53.704 53.050 0.094 0.000 0.897 137 N CB 0.064 38.580 38.487 0.049 0.000 0.991 137 N HN 0.543 nan 8.380 nan 0.000 0.441 138 R N 0.921 121.527 120.500 0.177 0.000 2.664 138 R HA 0.342 4.682 4.340 -0.000 0.000 0.281 138 R C -2.018 174.449 176.300 0.278 0.000 1.383 138 R CA -1.915 54.312 56.100 0.212 0.000 1.563 138 R CB 0.999 31.456 30.300 0.263 0.000 1.131 138 R HN 0.174 nan 8.270 nan 0.000 0.599 139 P HA -0.096 nan 4.420 nan 0.000 0.230 139 P C 0.573 177.882 177.300 0.016 0.000 1.158 139 P CA 0.899 64.046 63.100 0.078 0.000 0.769 139 P CB 0.300 32.018 31.700 0.031 0.000 0.807 140 D N -2.288 118.099 120.400 -0.023 0.000 2.349 140 D HA -0.128 4.512 4.640 -0.000 0.000 0.224 140 D C 0.983 177.141 176.300 -0.237 0.000 1.029 140 D CA 0.547 54.450 54.000 -0.161 0.000 0.879 140 D CB -0.677 39.977 40.800 -0.243 0.000 0.906 140 D HN 0.289 nan 8.370 nan 0.000 0.528 141 Y N 0.179 120.520 120.300 0.068 0.000 2.481 141 Y HA 0.284 4.834 4.550 -0.000 0.000 0.247 141 Y C 1.192 177.103 175.900 0.018 0.000 1.151 141 Y CA -0.718 57.445 58.100 0.105 0.000 1.238 141 Y CB 0.931 39.584 38.460 0.321 0.000 1.179 141 Y HN -0.199 nan 8.280 nan 0.000 0.524 142 L N 1.374 122.572 121.223 -0.042 0.000 2.499 142 L HA -0.042 4.298 4.340 -0.000 0.000 0.281 142 L C -0.295 176.186 176.870 -0.647 0.000 1.234 142 L CA 0.684 55.253 54.840 -0.452 0.000 0.839 142 L CB 0.346 42.080 42.059 -0.543 0.000 1.104 142 L HN 0.110 nan 8.230 nan 0.000 0.500 143 D N 1.690 121.706 120.400 -0.641 0.000 2.505 143 D HA 0.247 4.887 4.640 -0.000 0.000 0.250 143 D C -0.203 175.877 176.300 -0.367 0.000 1.164 143 D CA -0.285 53.429 54.000 -0.477 0.000 0.870 143 D CB 0.856 41.555 40.800 -0.168 0.000 1.160 143 D HN 0.233 nan 8.370 nan 0.000 0.549 144 F N 1.755 121.691 119.950 -0.023 0.000 2.653 144 F HA 0.272 4.799 4.527 0.000 0.000 0.304 144 F C 2.219 178.028 175.800 0.016 0.000 1.092 144 F CA -0.502 57.493 58.000 -0.008 0.000 1.279 144 F CB 0.332 39.317 39.000 -0.025 0.000 1.044 144 F HN 0.428 nan 8.300 nan 0.000 0.564 145 A N 0.412 123.305 122.820 0.121 0.000 1.909 145 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 145 A C 1.170 178.816 177.584 0.103 0.000 1.223 145 A CA 1.740 53.834 52.037 0.095 0.000 0.658 145 A CB -0.401 18.641 19.000 0.070 0.000 0.831 145 A HN 0.397 nan 8.150 nan 0.000 0.462 146 E N -1.391 118.876 120.200 0.112 0.000 2.355 146 E HA 0.473 4.823 4.350 -0.000 0.000 0.261 146 E C -0.666 176.014 176.600 0.135 0.000 0.943 146 E CA -0.251 56.212 56.400 0.104 0.000 0.806 146 E CB 1.752 31.499 29.700 0.079 0.000 1.286 146 E HN 0.421 nan 8.360 nan 0.000 0.424 147 S N -1.058 114.715 115.700 0.121 0.000 2.586 147 S HA 0.543 5.013 4.470 -0.000 0.000 0.274 147 S C 0.893 175.599 174.600 0.176 0.000 1.281 147 S CA 0.093 58.380 58.200 0.145 0.000 1.035 147 S CB 1.259 64.527 63.200 0.113 0.000 0.962 147 S HN 0.888 nan 8.310 nan 0.000 0.512 148 G N 1.596 110.547 108.800 0.251 0.000 2.175 148 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 148 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 148 G C 0.540 175.713 174.900 0.456 0.000 0.982 148 G CA 0.441 45.738 45.100 0.330 0.000 0.641 148 G HN 0.683 nan 8.290 nan 0.000 0.527 149 Q N -1.003 118.999 119.800 0.337 0.000 2.302 149 Q HA 0.390 4.729 4.340 -0.000 0.000 0.202 149 Q C 0.510 176.619 176.000 0.181 0.000 0.936 149 Q CA 1.200 57.153 55.803 0.248 0.000 0.886 149 Q CB 0.962 29.803 28.738 0.171 0.000 0.986 149 Q HN 0.447 nan 8.270 nan 0.000 0.487 150 V N 1.539 121.606 119.914 0.255 0.000 2.488 150 V HA 0.359 4.479 4.120 -0.000 0.000 0.293 150 V C -1.320 175.007 176.094 0.389 0.000 1.027 150 V CA -0.921 61.486 62.300 0.178 0.000 0.862 150 V CB 0.682 32.616 31.823 0.185 0.000 1.008 150 V HN 0.213 nan 8.190 nan 0.000 0.428 151 Y N 3.482 123.996 120.300 0.356 0.000 2.655 151 Y HA 0.910 5.460 4.550 -0.000 0.000 0.336 151 Y C -1.616 174.294 175.900 0.017 0.000 1.154 151 Y CA -2.238 55.976 58.100 0.191 0.000 1.055 151 Y CB 1.855 40.352 38.460 0.062 0.000 1.295 151 Y HN 0.447 nan 8.280 nan 0.000 0.465 152 F N 0.767 120.470 119.950 -0.412 0.000 2.670 152 F HA 0.774 5.301 4.527 0.000 0.000 0.332 152 F C -0.996 174.344 175.800 -0.767 0.000 1.179 152 F CA -0.697 56.857 58.000 -0.743 0.000 1.076 152 F CB 1.646 39.755 39.000 -1.486 0.000 1.322 152 F HN 1.061 nan 8.300 nan 0.000 0.515 153 G N 5.338 113.428 108.800 -1.183 0.000 2.677 153 G HA2 0.714 4.674 3.960 -0.000 0.000 0.291 153 G HA3 0.714 4.674 3.960 -0.000 0.000 0.291 153 G C -1.905 172.426 174.900 -0.948 0.000 1.435 153 G CA -0.472 43.950 45.100 -1.131 0.000 0.826 153 G HN 1.122 nan 8.290 nan 0.000 0.491 154 I N -2.107 118.228 120.570 -0.392 0.000 3.102 154 I HA 0.916 5.086 4.170 -0.000 0.000 0.310 154 I C -1.562 174.643 176.117 0.147 0.000 1.246 154 I CA -1.459 59.814 61.300 -0.045 0.000 0.979 154 I CB 2.675 40.639 38.000 -0.061 0.000 1.267 154 I HN 0.677 nan 8.210 nan 0.000 0.451 155 I N 2.123 122.843 120.570 0.249 0.000 2.753 155 I HA 0.673 4.843 4.170 -0.000 0.000 0.291 155 I C -0.782 175.312 176.117 -0.039 0.000 1.425 155 I CA -0.459 60.924 61.300 0.138 0.000 1.039 155 I CB 1.995 40.060 38.000 0.108 0.000 1.349 155 I HN 0.980 nan 8.210 nan 0.000 0.430 156 A N 7.335 129.981 122.820 -0.290 0.000 2.388 156 A HA 0.716 5.036 4.320 -0.000 0.000 0.257 156 A C -0.809 176.610 177.584 -0.276 0.000 1.095 156 A CA -0.111 51.555 52.037 -0.619 0.000 0.791 156 A CB 0.391 19.014 19.000 -0.628 0.000 1.029 156 A HN 0.676 nan 8.150 nan 0.000 0.489 157 L N 0.000 121.078 121.223 -0.242 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.767 54.840 -0.122 0.000 0.813 157 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502