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 1d0i_1_B DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 R N 0.730 121.244 120.500 0.023 0.000 2.598 2 R HA 0.749 5.088 4.340 -0.001 0.000 0.279 2 R C 0.805 177.116 176.300 0.018 0.000 0.984 2 R CA -0.554 55.556 56.100 0.017 0.000 0.999 2 R CB 1.670 31.978 30.300 0.013 0.000 1.114 2 R HN 0.569 nan 8.270 nan 0.000 0.493 3 S N 1.176 116.884 115.700 0.014 0.000 2.645 3 S HA 0.129 4.598 4.470 -0.001 0.000 0.266 3 S C 1.025 175.636 174.600 0.018 0.000 1.258 3 S CA -0.629 57.581 58.200 0.016 0.000 0.990 3 S CB 0.684 63.893 63.200 0.016 0.000 0.967 3 S HN 0.466 nan 8.310 nan 0.000 0.556 4 L N 1.263 122.500 121.223 0.024 0.000 2.131 4 L HA 0.071 4.410 4.340 -0.001 0.000 0.210 4 L C 2.837 179.725 176.870 0.029 0.000 1.092 4 L CA 2.073 56.932 54.840 0.031 0.000 0.759 4 L CB -1.381 40.705 42.059 0.045 0.000 0.903 4 L HN 0.968 nan 8.230 nan 0.000 0.435 5 A N -0.663 122.173 122.820 0.026 0.000 1.930 5 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 5 A C 2.072 179.659 177.584 0.006 0.000 1.175 5 A CA 2.012 54.061 52.037 0.019 0.000 0.627 5 A CB -0.639 18.372 19.000 0.019 0.000 0.815 5 A HN 0.572 nan 8.150 nan 0.000 0.443 6 N N -1.229 117.472 118.700 0.002 0.000 2.392 6 N HA 0.390 5.129 4.740 -0.001 0.000 0.177 6 N C 0.066 175.561 175.510 -0.025 0.000 1.066 6 N CA 0.458 53.502 53.050 -0.009 0.000 0.895 6 N CB 0.316 38.800 38.487 -0.005 0.000 0.988 6 N HN 0.482 nan 8.380 nan 0.000 0.457 7 A N 0.636 123.441 122.820 -0.025 0.000 2.574 7 A HA 0.494 4.813 4.320 -0.001 0.000 0.297 7 A C -2.767 174.788 177.584 -0.048 0.000 1.062 7 A CA -1.318 50.681 52.037 -0.064 0.000 0.686 7 A CB 1.257 20.221 19.000 -0.060 0.000 1.285 7 A HN -0.181 nan 8.150 nan 0.000 0.403 8 P HA 0.399 nan 4.420 nan 0.000 0.274 8 P C -0.623 176.742 177.300 0.108 0.000 1.237 8 P CA -0.043 63.051 63.100 -0.010 0.000 0.793 8 P CB 0.583 32.259 31.700 -0.040 0.000 0.977 9 I N 1.602 122.249 120.570 0.127 0.000 2.371 9 I HA 0.197 4.366 4.170 -0.001 0.000 0.290 9 I C 1.039 177.262 176.117 0.177 0.000 1.028 9 I CA -0.636 60.749 61.300 0.141 0.000 1.345 9 I CB 0.664 38.722 38.000 0.097 0.000 1.407 9 I HN 0.275 nan 8.210 nan 0.000 0.501 10 M N 8.410 128.086 119.600 0.127 0.000 2.162 10 M HA 0.362 4.841 4.480 -0.001 0.000 0.356 10 M C -0.888 175.390 176.300 -0.036 0.000 1.303 10 M CA 0.393 55.672 55.300 -0.036 0.000 1.116 10 M CB 0.277 32.668 32.600 -0.348 0.000 1.632 10 M HN 0.304 nan 8.290 nan 0.000 0.469 11 I N 7.922 128.453 120.570 -0.065 0.000 2.390 11 I HA 0.295 4.464 4.170 -0.001 0.000 0.283 11 I C -1.168 174.775 176.117 -0.291 0.000 1.016 11 I CA -0.338 60.892 61.300 -0.116 0.000 1.151 11 I CB 0.306 38.267 38.000 -0.064 0.000 1.293 11 I HN 0.694 nan 8.210 nan 0.000 0.458 12 L N 6.468 127.592 121.223 -0.164 0.000 2.296 12 L HA 0.494 4.833 4.340 -0.001 0.000 0.286 12 L C -0.033 176.791 176.870 -0.076 0.000 1.023 12 L CA -0.394 54.387 54.840 -0.098 0.000 0.812 12 L CB 1.374 43.446 42.059 0.022 0.000 1.223 12 L HN 0.507 nan 8.230 nan 0.000 0.421 13 N N 2.281 120.942 118.700 -0.066 0.000 2.372 13 N HA 0.349 5.088 4.740 -0.001 0.000 0.285 13 N C 0.025 175.572 175.510 0.062 0.000 1.008 13 N CA -0.270 52.774 53.050 -0.011 0.000 0.880 13 N CB 2.713 41.169 38.487 -0.051 0.000 1.239 13 N HN 0.744 nan 8.380 nan 0.000 0.484 14 G N 1.842 110.672 108.800 0.049 0.000 2.516 14 G HA2 0.237 4.197 3.960 -0.001 0.000 0.276 14 G HA3 0.237 4.197 3.960 -0.001 0.000 0.276 14 G C -2.409 172.478 174.900 -0.023 0.000 1.390 14 G CA -0.699 44.426 45.100 0.042 0.000 1.050 14 G HN 0.283 nan 8.290 nan 0.000 0.519 15 P HA 0.048 nan 4.420 nan 0.000 0.269 15 P C -0.115 177.099 177.300 -0.142 0.000 1.209 15 P CA 0.096 63.086 63.100 -0.184 0.000 0.776 15 P CB 0.778 32.230 31.700 -0.413 0.000 0.876 16 N N 0.006 118.642 118.700 -0.106 0.000 2.961 16 N HA -0.176 4.563 4.740 -0.001 0.000 0.223 16 N C 1.036 176.485 175.510 -0.102 0.000 0.866 16 N CA 1.041 54.029 53.050 -0.104 0.000 1.030 16 N CB -1.695 36.712 38.487 -0.132 0.000 1.037 16 N HN 0.410 nan 8.380 nan 0.000 0.608 17 L N 1.935 123.117 121.223 -0.068 0.000 2.376 17 L HA -0.033 4.306 4.340 -0.001 0.000 0.219 17 L C 2.155 179.026 176.870 0.002 0.000 1.133 17 L CA 1.003 55.820 54.840 -0.039 0.000 0.816 17 L CB -0.380 41.697 42.059 0.030 0.000 0.933 17 L HN 0.334 nan 8.230 nan 0.000 0.449 18 N N 1.290 119.999 118.700 0.014 0.000 2.205 18 N HA -0.218 4.521 4.740 -0.001 0.000 0.186 18 N C 1.417 176.929 175.510 0.003 0.000 1.015 18 N CA 1.405 54.474 53.050 0.031 0.000 0.862 18 N CB -0.456 38.054 38.487 0.039 0.000 0.986 18 N HN 0.408 nan 8.380 nan 0.000 0.429 19 L N 0.489 121.695 121.223 -0.028 0.000 2.629 19 L HA 0.259 4.599 4.340 -0.001 0.000 0.230 19 L C 0.418 177.258 176.870 -0.050 0.000 1.151 19 L CA -0.643 54.175 54.840 -0.038 0.000 0.924 19 L CB -0.293 41.737 42.059 -0.049 0.000 1.137 19 L HN 0.043 nan 8.230 nan 0.000 0.457 20 L N 1.369 122.564 121.223 -0.046 0.000 2.559 20 L HA 0.244 4.584 4.340 -0.001 0.000 0.274 20 L C 1.172 178.043 176.870 0.002 0.000 1.205 20 L CA 1.465 56.286 54.840 -0.032 0.000 0.907 20 L CB 0.397 42.462 42.059 0.010 0.000 1.153 20 L HN 0.346 nan 8.230 nan 0.000 0.490 21 G N 2.569 111.383 108.800 0.023 0.000 2.254 21 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.225 21 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.225 21 G C 0.838 175.751 174.900 0.021 0.000 1.003 21 G CA 0.429 45.546 45.100 0.028 0.000 0.622 21 G HN 0.609 nan 8.290 nan 0.000 0.507 22 Q N -0.177 119.627 119.800 0.007 0.000 2.297 22 Q HA 0.183 4.522 4.340 -0.001 0.000 0.203 22 Q C 1.229 177.236 176.000 0.013 0.000 0.931 22 Q CA 1.106 56.913 55.803 0.005 0.000 0.885 22 Q CB 0.252 28.987 28.738 -0.006 0.000 0.991 22 Q HN 0.675 nan 8.270 nan 0.000 0.498 23 R N 0.682 121.191 120.500 0.014 0.000 2.854 23 R HA 0.167 4.507 4.340 -0.001 0.000 0.271 23 R C -0.910 175.443 176.300 0.087 0.000 0.996 23 R CA -0.939 55.180 56.100 0.032 0.000 0.961 23 R CB -0.165 30.135 30.300 -0.000 0.000 1.182 23 R HN 0.015 nan 8.270 nan 0.000 0.479 24 Q N 0.141 120.000 119.800 0.099 0.000 2.335 24 Q HA -0.150 4.189 4.340 -0.001 0.000 0.354 24 Q C -1.499 174.598 176.000 0.161 0.000 1.217 24 Q CA 0.575 56.456 55.803 0.130 0.000 1.142 24 Q CB -0.891 27.944 28.738 0.162 0.000 1.283 24 Q HN 0.635 nan 8.270 nan 0.000 0.297 25 P HA -0.122 nan 4.420 nan 0.000 0.231 25 P C 0.315 177.651 177.300 0.061 0.000 1.168 25 P CA 1.251 64.407 63.100 0.093 0.000 0.779 25 P CB 0.298 32.035 31.700 0.062 0.000 0.844 26 E N 0.454 120.679 120.200 0.042 0.000 2.077 26 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 26 E C 2.104 178.693 176.600 -0.018 0.000 0.989 26 E CA 1.112 57.520 56.400 0.013 0.000 0.800 26 E CB -1.081 28.625 29.700 0.011 0.000 0.746 26 E HN 0.294 nan 8.360 nan 0.000 0.452 27 I N -0.915 119.637 120.570 -0.030 0.000 2.270 27 I HA -0.141 4.028 4.170 -0.001 0.000 0.239 27 I C 1.437 177.385 176.117 -0.283 0.000 1.080 27 I CA 0.958 62.154 61.300 -0.173 0.000 1.383 27 I CB -0.023 37.881 38.000 -0.159 0.000 1.097 27 I HN 0.022 nan 8.210 nan 0.000 0.420 28 Y N 0.933 121.253 120.300 0.034 0.000 2.458 28 Y HA 0.413 4.962 4.550 -0.001 0.000 0.256 28 Y C 1.209 177.132 175.900 0.039 0.000 1.159 28 Y CA 0.238 58.364 58.100 0.044 0.000 1.261 28 Y CB 0.111 38.599 38.460 0.047 0.000 1.119 28 Y HN 0.251 nan 8.280 nan 0.000 0.524 29 G N 0.249 109.127 108.800 0.130 0.000 2.760 29 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.246 29 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.246 29 G C 0.557 175.506 174.900 0.082 0.000 1.359 29 G CA -0.075 45.077 45.100 0.086 0.000 0.861 29 G HN 0.397 nan 8.290 nan 0.000 0.541 30 S N -0.883 114.848 115.700 0.051 0.000 2.559 30 S HA 0.329 4.798 4.470 -0.001 0.000 0.226 30 S C 0.148 174.763 174.600 0.025 0.000 1.000 30 S CA 0.538 58.761 58.200 0.037 0.000 0.948 30 S CB 0.584 63.799 63.200 0.024 0.000 0.870 30 S HN 0.656 nan 8.310 nan 0.000 0.497 31 D N 3.858 124.273 120.400 0.026 0.000 2.382 31 D HA 0.310 4.950 4.640 -0.001 0.000 0.245 31 D C 0.759 177.063 176.300 0.006 0.000 1.120 31 D CA 0.477 54.482 54.000 0.007 0.000 0.890 31 D CB 1.517 42.318 40.800 0.002 0.000 1.201 31 D HN 0.446 nan 8.370 nan 0.000 0.433 32 T N -1.066 113.478 114.554 -0.018 0.000 2.849 32 T HA 0.209 4.558 4.350 -0.001 0.000 0.276 32 T C 1.182 175.857 174.700 -0.042 0.000 0.971 32 T CA -0.763 61.325 62.100 -0.021 0.000 0.949 32 T CB 0.773 69.623 68.868 -0.030 0.000 1.093 32 T HN 0.125 nan 8.240 nan 0.000 0.545 33 L N 0.781 121.988 121.223 -0.026 0.000 2.156 33 L HA 0.239 4.579 4.340 -0.001 0.000 0.208 33 L C 2.745 179.518 176.870 -0.162 0.000 1.095 33 L CA 1.890 56.720 54.840 -0.018 0.000 0.770 33 L CB -1.272 40.842 42.059 0.092 0.000 0.914 33 L HN 0.929 nan 8.230 nan 0.000 0.439 34 A N -0.963 121.767 122.820 -0.150 0.000 1.930 34 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 34 A C 1.950 179.389 177.584 -0.243 0.000 1.175 34 A CA 1.751 53.656 52.037 -0.220 0.000 0.627 34 A CB -0.600 18.322 19.000 -0.130 0.000 0.815 34 A HN 0.454 nan 8.150 nan 0.000 0.443 35 D N -0.176 120.121 120.400 -0.172 0.000 2.117 35 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 35 D C 2.058 178.241 176.300 -0.195 0.000 0.987 35 D CA 1.473 55.385 54.000 -0.147 0.000 0.829 35 D CB -0.347 40.400 40.800 -0.089 0.000 0.961 35 D HN 0.245 nan 8.370 nan 0.000 0.460 36 V N 1.004 120.769 119.914 -0.248 0.000 2.427 36 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 36 V C 2.455 178.290 176.094 -0.431 0.000 1.051 36 V CA 1.616 63.724 62.300 -0.320 0.000 1.048 36 V CB -0.475 31.111 31.823 -0.395 0.000 0.666 36 V HN 0.211 nan 8.190 nan 0.000 0.456 37 E N 0.796 120.522 120.200 -0.789 0.000 2.058 37 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 37 E C 2.209 178.546 176.600 -0.438 0.000 0.997 37 E CA 1.670 57.436 56.400 -1.056 0.000 0.801 37 E CB -0.290 28.560 29.700 -1.417 0.000 0.746 37 E HN 0.547 nan 8.360 nan 0.000 0.450 38 A N 1.054 123.692 122.820 -0.304 0.000 1.908 38 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 38 A C 2.249 179.766 177.584 -0.112 0.000 1.181 38 A CA 1.334 53.269 52.037 -0.169 0.000 0.627 38 A CB -0.715 18.202 19.000 -0.140 0.000 0.818 38 A HN 0.351 nan 8.150 nan 0.000 0.445 39 L N -0.756 120.399 121.223 -0.113 0.000 2.012 39 L HA -0.287 4.052 4.340 -0.001 0.000 0.210 39 L C 2.776 179.638 176.870 -0.013 0.000 1.073 39 L CA 1.594 56.401 54.840 -0.056 0.000 0.748 39 L CB -0.770 41.254 42.059 -0.058 0.000 0.891 39 L HN 0.515 nan 8.230 nan 0.000 0.431 40 C N -1.233 118.058 119.300 -0.015 0.000 2.429 40 C HA -0.113 4.347 4.460 -0.001 0.000 0.277 40 C C 2.821 177.842 174.990 0.053 0.000 1.262 40 C CA 0.275 59.331 59.018 0.064 0.000 1.733 40 C CB -0.567 27.262 27.740 0.147 0.000 2.010 40 C HN 0.341 nan 8.230 nan 0.000 0.483 41 V N 1.413 121.329 119.914 0.002 0.000 2.287 41 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 41 V C 2.544 178.649 176.094 0.018 0.000 1.053 41 V CA 2.353 64.656 62.300 0.006 0.000 1.027 41 V CB -0.701 31.100 31.823 -0.036 0.000 0.646 41 V HN 0.606 nan 8.190 nan 0.000 0.447 42 K N 0.278 120.681 120.400 0.006 0.000 2.032 42 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 42 K C 2.196 178.824 176.600 0.047 0.000 1.048 42 K CA 1.730 58.025 56.287 0.015 0.000 0.927 42 K CB -0.422 32.078 32.500 -0.000 0.000 0.712 42 K HN 0.401 nan 8.250 nan 0.000 0.441 43 A N 0.983 123.847 122.820 0.073 0.000 1.902 43 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 43 A C 2.364 180.069 177.584 0.201 0.000 1.181 43 A CA 2.007 54.125 52.037 0.135 0.000 0.623 43 A CB -0.966 18.118 19.000 0.140 0.000 0.818 43 A HN 0.525 nan 8.150 nan 0.000 0.443 44 A N -0.208 122.702 122.820 0.151 0.000 1.902 44 A HA 0.161 4.481 4.320 -0.001 0.000 0.217 44 A C 2.485 180.150 177.584 0.135 0.000 1.181 44 A CA 2.086 54.214 52.037 0.151 0.000 0.623 44 A CB -1.002 18.059 19.000 0.101 0.000 0.818 44 A HN 1.114 nan 8.150 nan 0.000 0.443 45 A N -0.311 122.557 122.820 0.081 0.000 2.015 45 A HA 0.225 4.544 4.320 -0.001 0.000 0.219 45 A C 2.339 179.935 177.584 0.020 0.000 1.163 45 A CA 1.709 53.772 52.037 0.045 0.000 0.646 45 A CB -0.779 18.233 19.000 0.020 0.000 0.806 45 A HN 1.064 nan 8.150 nan 0.000 0.448 46 A N -1.640 121.179 122.820 -0.002 0.000 2.121 46 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 46 A C 1.642 179.060 177.584 -0.276 0.000 1.154 46 A CA 1.139 53.099 52.037 -0.129 0.000 0.679 46 A CB -0.612 18.288 19.000 -0.167 0.000 0.795 46 A HN 0.665 nan 8.150 nan 0.000 0.458 47 H N -1.500 117.584 119.070 0.024 0.000 2.594 47 H HA 0.267 4.822 4.556 -0.002 0.000 0.279 47 H C 1.443 176.783 175.328 0.019 0.000 1.042 47 H CA 0.443 56.505 56.048 0.024 0.000 1.177 47 H CB 0.244 30.024 29.762 0.031 0.000 1.524 47 H HN 0.584 nan 8.280 nan 0.000 0.537 48 G N 1.121 109.971 108.800 0.084 0.000 2.160 48 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.251 48 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.251 48 G C 0.606 175.543 174.900 0.062 0.000 1.008 48 G CA 0.343 45.477 45.100 0.056 0.000 0.724 48 G HN 0.705 nan 8.290 nan 0.000 0.514 49 G N -1.540 107.309 108.800 0.082 0.000 3.016 49 G HA2 1.000 4.959 3.960 -0.001 0.000 0.270 49 G HA3 1.000 4.959 3.960 -0.001 0.000 0.270 49 G C -0.063 174.868 174.900 0.052 0.000 1.352 49 G CA 0.597 45.734 45.100 0.063 0.000 1.060 49 G HN 1.343 nan 8.290 nan 0.000 0.538 50 T N -3.199 111.381 114.554 0.044 0.000 2.838 50 T HA 0.734 5.084 4.350 -0.001 0.000 0.292 50 T C -0.511 174.225 174.700 0.060 0.000 1.113 50 T CA -0.321 61.803 62.100 0.040 0.000 1.008 50 T CB 1.300 70.178 68.868 0.017 0.000 1.259 50 T HN 1.559 nan 8.240 nan 0.000 0.520 51 V N -1.785 118.171 119.914 0.069 0.000 3.001 51 V HA 0.838 4.957 4.120 -0.001 0.000 0.314 51 V C -1.577 174.582 176.094 0.109 0.000 1.099 51 V CA -0.858 61.507 62.300 0.108 0.000 0.989 51 V CB 2.025 33.935 31.823 0.147 0.000 1.040 51 V HN 1.019 nan 8.190 nan 0.000 0.434 52 D N 2.314 122.795 120.400 0.136 0.000 2.438 52 D HA 0.332 4.972 4.640 -0.001 0.000 0.257 52 D C -1.435 174.911 176.300 0.077 0.000 1.148 52 D CA -0.266 53.799 54.000 0.109 0.000 0.902 52 D CB 0.984 41.900 40.800 0.193 0.000 1.062 52 D HN 0.546 nan 8.370 nan 0.000 0.518 53 F N 3.901 123.815 119.950 -0.059 0.000 2.405 53 F HA 0.498 5.024 4.527 -0.001 0.000 0.355 53 F C -0.174 175.558 175.800 -0.113 0.000 1.121 53 F CA -0.350 57.611 58.000 -0.065 0.000 1.112 53 F CB 0.522 39.491 39.000 -0.051 0.000 1.126 53 F HN 0.139 nan 8.300 nan 0.000 0.481 54 R N 4.095 124.394 120.500 -0.336 0.000 2.808 54 R HA 0.455 4.794 4.340 -0.001 0.000 0.272 54 R C -1.488 174.739 176.300 -0.121 0.000 0.995 54 R CA -1.210 54.736 56.100 -0.256 0.000 0.917 54 R CB 2.363 32.261 30.300 -0.669 0.000 1.217 54 R HN 0.523 nan 8.270 nan 0.000 0.471 55 Q N 1.290 121.172 119.800 0.137 0.000 2.359 55 Q HA 0.493 4.832 4.340 -0.001 0.000 0.274 55 Q C -1.747 174.483 176.000 0.383 0.000 1.074 55 Q CA -0.294 55.640 55.803 0.219 0.000 0.810 55 Q CB 2.742 31.567 28.738 0.145 0.000 1.342 55 Q HN 0.619 nan 8.270 nan 0.000 0.427 56 S N 2.383 118.249 115.700 0.275 0.000 2.537 56 S HA 0.461 4.930 4.470 -0.001 0.000 0.270 56 S C -0.548 174.121 174.600 0.116 0.000 1.142 56 S CA -0.472 57.833 58.200 0.175 0.000 0.870 56 S CB 0.968 64.109 63.200 -0.098 0.000 1.112 56 S HN 0.677 nan 8.310 nan 0.000 0.466 57 N N 1.709 120.470 118.700 0.102 0.000 2.336 57 N HA 0.117 4.856 4.740 -0.001 0.000 0.189 57 N C -0.589 174.884 175.510 -0.061 0.000 1.113 57 N CA 0.336 53.371 53.050 -0.025 0.000 0.858 57 N CB 0.028 38.434 38.487 -0.135 0.000 0.970 57 N HN 0.595 nan 8.380 nan 0.000 0.471 58 H N 0.534 119.637 119.070 0.055 0.000 2.504 58 H HA 0.085 4.640 4.556 -0.001 0.000 0.322 58 H C 0.871 176.119 175.328 -0.133 0.000 1.055 58 H CA -0.204 55.833 56.048 -0.018 0.000 1.231 58 H CB 2.107 31.785 29.762 -0.141 0.000 1.417 58 H HN 0.222 nan 8.280 nan 0.000 0.472 59 E N 3.294 123.357 120.200 -0.228 0.000 2.097 59 E HA -0.157 4.193 4.350 -0.001 0.000 0.196 59 E C 1.940 178.338 176.600 -0.336 0.000 1.000 59 E CA 1.396 57.457 56.400 -0.565 0.000 0.804 59 E CB -0.113 29.036 29.700 -0.918 0.000 0.740 59 E HN 0.894 nan 8.360 nan 0.000 0.454 60 G N 0.512 109.165 108.800 -0.244 0.000 2.422 60 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 60 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 60 G C 1.413 176.121 174.900 -0.320 0.000 1.140 60 G CA 0.768 45.725 45.100 -0.238 0.000 0.775 60 G HN 0.396 nan 8.290 nan 0.000 0.545 61 E N -0.069 119.903 120.200 -0.380 0.000 2.072 61 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 61 E C 2.476 178.541 176.600 -0.891 0.000 0.985 61 E CA 0.436 56.416 56.400 -0.700 0.000 0.801 61 E CB -0.150 29.110 29.700 -0.734 0.000 0.750 61 E HN 0.456 nan 8.360 nan 0.000 0.452 62 L N 0.128 121.031 121.223 -0.533 0.000 2.056 62 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 62 L C 2.498 179.225 176.870 -0.238 0.000 1.078 62 L CA 0.606 55.272 54.840 -0.289 0.000 0.749 62 L CB -0.393 41.603 42.059 -0.105 0.000 0.901 62 L HN 0.077 nan 8.230 nan 0.000 0.433 63 V N -0.088 119.646 119.914 -0.300 0.000 2.295 63 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 63 V C 2.163 177.939 176.094 -0.529 0.000 1.049 63 V CA 1.958 64.044 62.300 -0.356 0.000 1.024 63 V CB -0.556 31.062 31.823 -0.342 0.000 0.648 63 V HN 0.430 nan 8.190 nan 0.000 0.447 64 D N -0.913 119.225 120.400 -0.437 0.000 2.133 64 D HA -0.201 4.438 4.640 -0.001 0.000 0.195 64 D C 1.918 178.197 176.300 -0.035 0.000 0.997 64 D CA 1.317 55.139 54.000 -0.297 0.000 0.840 64 D CB -0.260 40.391 40.800 -0.248 0.000 0.947 64 D HN 0.537 nan 8.370 nan 0.000 0.452 65 W N 0.826 122.038 121.300 -0.145 0.000 2.418 65 W HA 0.110 4.770 4.660 -0.001 0.000 0.292 65 W C 2.354 178.802 176.519 -0.118 0.000 1.213 65 W CA -0.181 57.099 57.345 -0.108 0.000 1.283 65 W CB -1.085 28.316 29.460 -0.099 0.000 1.119 65 W HN 0.026 nan 8.180 nan 0.000 0.542 66 I N -0.626 119.993 120.570 0.081 0.000 2.226 66 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 66 I C 2.285 178.476 176.117 0.122 0.000 1.100 66 I CA 1.633 62.961 61.300 0.046 0.000 1.374 66 I CB -0.725 37.281 38.000 0.011 0.000 1.057 66 I HN 0.049 nan 8.210 nan 0.000 0.413 67 H N -0.291 118.806 119.070 0.044 0.000 2.387 67 H HA -0.202 4.353 4.556 -0.001 0.000 0.299 67 H C 2.184 177.544 175.328 0.053 0.000 1.090 67 H CA 1.160 57.231 56.048 0.038 0.000 1.332 67 H CB 0.053 29.834 29.762 0.031 0.000 1.386 67 H HN 0.408 nan 8.280 nan 0.000 0.516 68 E N 1.108 121.427 120.200 0.199 0.000 2.077 68 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 68 E C 2.449 179.127 176.600 0.130 0.000 0.989 68 E CA 0.758 57.249 56.400 0.152 0.000 0.800 68 E CB -0.039 29.750 29.700 0.148 0.000 0.746 68 E HN 0.455 nan 8.360 nan 0.000 0.452 69 A N 1.428 124.251 122.820 0.004 0.000 1.940 69 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 69 A C 2.093 179.740 177.584 0.105 0.000 1.176 69 A CA 1.597 53.589 52.037 -0.076 0.000 0.631 69 A CB -0.538 18.345 19.000 -0.196 0.000 0.814 69 A HN 0.234 nan 8.150 nan 0.000 0.446 70 R N -0.386 120.170 120.500 0.094 0.000 2.117 70 R HA -0.130 4.210 4.340 -0.001 0.000 0.243 70 R C 1.857 178.211 176.300 0.090 0.000 1.143 70 R CA 1.737 57.887 56.100 0.084 0.000 0.968 70 R CB -0.550 29.790 30.300 0.068 0.000 0.863 70 R HN 0.556 nan 8.270 nan 0.000 0.444 71 L N -0.650 120.638 121.223 0.108 0.000 2.202 71 L HA 0.023 4.362 4.340 -0.001 0.000 0.205 71 L C 1.107 178.032 176.870 0.091 0.000 1.083 71 L CA 1.125 56.017 54.840 0.088 0.000 0.790 71 L CB -0.141 41.967 42.059 0.082 0.000 0.942 71 L HN 0.209 nan 8.230 nan 0.000 0.452 72 N N -2.288 116.510 118.700 0.162 0.000 2.184 72 N HA 0.113 4.852 4.740 -0.001 0.000 0.206 72 N C -0.596 174.847 175.510 -0.111 0.000 1.151 72 N CA -0.187 52.895 53.050 0.052 0.000 0.878 72 N CB 0.595 39.109 38.487 0.044 0.000 1.014 72 N HN 0.268 nan 8.380 nan 0.000 0.512 73 H N -1.521 117.557 119.070 0.014 0.000 2.946 73 H HA 0.265 4.820 4.556 -0.001 0.000 0.365 73 H C 0.396 175.732 175.328 0.014 0.000 1.197 73 H CA -1.367 54.688 56.048 0.011 0.000 1.131 73 H CB 0.996 30.764 29.762 0.010 0.000 1.849 73 H HN 0.093 nan 8.280 nan 0.000 0.555 74 C N -0.796 118.587 119.300 0.139 0.000 2.799 74 C HA 0.771 5.230 4.460 -0.001 0.000 0.267 74 C C 0.959 175.991 174.990 0.070 0.000 1.257 74 C CA 0.389 59.453 59.018 0.077 0.000 1.702 74 C CB -1.008 26.761 27.740 0.047 0.000 1.934 74 C HN 0.934 nan 8.230 nan 0.000 0.594 75 G N 0.015 108.869 108.800 0.090 0.000 2.356 75 G HA2 0.529 4.488 3.960 -0.001 0.000 0.294 75 G HA3 0.529 4.488 3.960 -0.001 0.000 0.294 75 G C -1.945 172.981 174.900 0.042 0.000 1.423 75 G CA -0.691 44.441 45.100 0.054 0.000 0.806 75 G HN 0.259 nan 8.290 nan 0.000 0.527 76 I N 0.229 120.810 120.570 0.018 0.000 2.533 76 I HA 0.462 4.631 4.170 -0.001 0.000 0.290 76 I C -0.497 175.619 176.117 -0.002 0.000 1.056 76 I CA -1.152 60.145 61.300 -0.004 0.000 1.057 76 I CB 2.343 40.333 38.000 -0.016 0.000 1.240 76 I HN 0.220 nan 8.210 nan 0.000 0.423 77 V N 7.119 127.032 119.914 -0.001 0.000 2.347 77 V HA 0.462 4.581 4.120 -0.001 0.000 0.280 77 V C -0.238 175.832 176.094 -0.040 0.000 1.021 77 V CA -0.482 61.813 62.300 -0.009 0.000 0.847 77 V CB 1.787 33.636 31.823 0.043 0.000 0.990 77 V HN 0.538 nan 8.190 nan 0.000 0.444 78 I N 4.641 125.163 120.570 -0.080 0.000 2.466 78 I HA 0.541 4.710 4.170 -0.001 0.000 0.289 78 I C -0.687 175.330 176.117 -0.168 0.000 1.026 78 I CA -0.485 60.763 61.300 -0.087 0.000 1.078 78 I CB 1.857 39.827 38.000 -0.051 0.000 1.249 78 I HN 0.584 nan 8.210 nan 0.000 0.429 79 N N 9.208 127.815 118.700 -0.154 0.000 2.699 79 N HA 0.426 5.166 4.740 -0.001 0.000 0.232 79 N C -2.249 173.203 175.510 -0.096 0.000 1.027 79 N CA -2.502 50.420 53.050 -0.212 0.000 0.920 79 N CB 1.352 39.755 38.487 -0.141 0.000 1.148 79 N HN 0.338 nan 8.380 nan 0.000 0.509 80 P HA 0.088 nan 4.420 nan 0.000 0.233 80 P C 0.495 177.794 177.300 -0.002 0.000 1.167 80 P CA 0.616 63.717 63.100 0.001 0.000 0.770 80 P CB 0.177 31.891 31.700 0.024 0.000 0.837 81 A N 0.583 123.401 122.820 -0.003 0.000 5.695 81 A HA -0.290 4.030 4.320 -0.001 0.000 0.297 81 A C 2.026 179.573 177.584 -0.061 0.000 1.947 81 A CA 1.726 53.772 52.037 0.016 0.000 0.717 81 A CB -2.137 16.843 19.000 -0.034 0.000 1.252 81 A HN 0.303 nan 8.150 nan 0.000 0.378 82 A N -2.897 119.862 122.820 -0.102 0.000 1.997 82 A HA -0.053 4.267 4.320 -0.001 0.000 0.221 82 A C 1.766 179.307 177.584 -0.072 0.000 1.172 82 A CA 2.800 54.800 52.037 -0.061 0.000 0.645 82 A CB -0.845 18.068 19.000 -0.145 0.000 0.813 82 A HN 1.291 nan 8.150 nan 0.000 0.454 83 Y N 0.650 120.937 120.300 -0.023 0.000 2.497 83 Y HA -0.075 4.474 4.550 -0.001 0.000 0.292 83 Y C 2.783 178.658 175.900 -0.041 0.000 1.137 83 Y CA 0.342 58.431 58.100 -0.019 0.000 1.285 83 Y CB -0.993 37.451 38.460 -0.026 0.000 0.991 83 Y HN 0.280 nan 8.280 nan 0.000 0.556 84 S N -0.740 114.933 115.700 -0.045 0.000 2.374 84 S HA -0.205 4.264 4.470 -0.001 0.000 0.227 84 S C 1.504 176.041 174.600 -0.105 0.000 1.037 84 S CA 1.668 59.783 58.200 -0.141 0.000 1.024 84 S CB -0.324 62.654 63.200 -0.371 0.000 0.861 84 S HN 0.603 nan 8.310 nan 0.000 0.456 85 H N 0.136 119.344 119.070 0.230 0.000 2.544 85 H HA 0.171 4.726 4.556 -0.001 0.000 0.269 85 H C 2.102 177.662 175.328 0.387 0.000 0.970 85 H CA 1.551 57.744 56.048 0.242 0.000 1.219 85 H CB -0.218 29.686 29.762 0.236 0.000 1.421 85 H HN 0.620 nan 8.280 nan 0.000 0.555 86 T N -3.744 111.075 114.554 0.442 0.000 2.969 86 T HA 0.118 4.467 4.350 -0.001 0.000 0.258 86 T C 0.955 175.776 174.700 0.202 0.000 0.962 86 T CA -0.208 62.124 62.100 0.386 0.000 0.903 86 T CB -0.001 69.027 68.868 0.268 0.000 1.177 86 T HN 0.023 nan 8.240 nan 0.000 0.511 87 S N 1.804 117.600 115.700 0.161 0.000 2.642 87 S HA 0.412 4.881 4.470 -0.001 0.000 0.309 87 S C 1.263 175.732 174.600 -0.217 0.000 1.125 87 S CA -0.558 57.603 58.200 -0.065 0.000 1.055 87 S CB 0.018 63.170 63.200 -0.080 0.000 1.157 87 S HN 0.274 nan 8.310 nan 0.000 0.513 88 V N 5.137 124.786 119.914 -0.441 0.000 2.490 88 V HA -0.161 3.959 4.120 -0.001 0.000 0.250 88 V C 2.691 178.660 176.094 -0.210 0.000 1.061 88 V CA 2.115 64.145 62.300 -0.450 0.000 1.064 88 V CB -1.160 30.392 31.823 -0.451 0.000 0.670 88 V HN 0.877 nan 8.190 nan 0.000 0.461 89 A N 0.013 122.728 122.820 -0.176 0.000 1.902 89 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 89 A C 2.192 179.714 177.584 -0.103 0.000 1.181 89 A CA 1.894 53.854 52.037 -0.129 0.000 0.623 89 A CB -0.493 18.417 19.000 -0.150 0.000 0.818 89 A HN 0.503 nan 8.150 nan 0.000 0.443 90 I N -0.872 119.630 120.570 -0.113 0.000 2.202 90 I HA -0.213 3.957 4.170 -0.001 0.000 0.242 90 I C 2.413 178.516 176.117 -0.023 0.000 1.091 90 I CA 1.148 62.406 61.300 -0.069 0.000 1.368 90 I CB -0.245 37.724 38.000 -0.053 0.000 1.058 90 I HN 0.426 nan 8.210 nan 0.000 0.410 91 L N 0.888 122.102 121.223 -0.014 0.000 2.013 91 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 91 L C 1.903 178.782 176.870 0.015 0.000 1.073 91 L CA 2.101 56.954 54.840 0.021 0.000 0.753 91 L CB -0.889 41.194 42.059 0.040 0.000 0.890 91 L HN 0.191 nan 8.230 nan 0.000 0.432 92 D N -0.186 120.210 120.400 -0.007 0.000 2.178 92 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 92 D C 2.206 178.530 176.300 0.041 0.000 0.980 92 D CA 1.384 55.390 54.000 0.009 0.000 0.842 92 D CB -0.178 40.617 40.800 -0.008 0.000 0.948 92 D HN 0.539 nan 8.370 nan 0.000 0.472 93 A N 0.541 123.391 122.820 0.050 0.000 1.902 93 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 93 A C 2.321 179.963 177.584 0.097 0.000 1.181 93 A CA 0.870 52.977 52.037 0.117 0.000 0.623 93 A CB -0.727 18.298 19.000 0.041 0.000 0.818 93 A HN 0.222 nan 8.150 nan 0.000 0.443 94 L N -0.243 121.012 121.223 0.053 0.000 2.141 94 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 94 L C 1.784 178.680 176.870 0.043 0.000 1.094 94 L CA 0.835 55.703 54.840 0.046 0.000 0.763 94 L CB -0.551 41.528 42.059 0.033 0.000 0.908 94 L HN 0.320 nan 8.230 nan 0.000 0.437 95 N N -0.503 118.221 118.700 0.039 0.000 2.512 95 N HA -0.110 4.630 4.740 -0.001 0.000 0.183 95 N C 1.931 177.456 175.510 0.025 0.000 1.073 95 N CA 1.514 54.583 53.050 0.032 0.000 0.911 95 N CB -0.239 38.265 38.487 0.029 0.000 0.964 95 N HN 0.440 nan 8.380 nan 0.000 0.447 96 T N -3.399 111.172 114.554 0.028 0.000 2.951 96 T HA -0.016 4.333 4.350 -0.001 0.000 0.268 96 T C 1.174 175.877 174.700 0.005 0.000 1.073 96 T CA 0.231 62.335 62.100 0.005 0.000 1.134 96 T CB -0.341 68.513 68.868 -0.023 0.000 0.884 96 T HN 0.141 nan 8.240 nan 0.000 0.479 97 C N 2.167 121.480 119.300 0.021 0.000 2.362 97 C HA 0.459 4.918 4.460 -0.001 0.000 0.309 97 C C 1.241 176.244 174.990 0.022 0.000 1.110 97 C CA -1.005 58.025 59.018 0.020 0.000 1.485 97 C CB -0.301 27.457 27.740 0.029 0.000 1.949 97 C HN 0.378 nan 8.230 nan 0.000 0.419 98 D N 2.507 122.917 120.400 0.017 0.000 2.104 98 D HA -0.056 4.584 4.640 -0.001 0.000 0.194 98 D C 2.143 178.453 176.300 0.018 0.000 0.994 98 D CA 2.059 56.069 54.000 0.017 0.000 0.830 98 D CB -0.004 40.804 40.800 0.014 0.000 0.959 98 D HN 0.832 nan 8.370 nan 0.000 0.452 99 G N 0.135 108.945 108.800 0.017 0.000 2.422 99 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.218 99 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.218 99 G C 0.725 175.637 174.900 0.020 0.000 1.140 99 G CA -0.127 44.983 45.100 0.017 0.000 0.775 99 G HN 0.249 nan 8.290 nan 0.000 0.545 100 L N 2.490 123.728 121.223 0.024 0.000 2.534 100 L HA 0.306 4.646 4.340 -0.001 0.000 0.271 100 L C -2.043 174.841 176.870 0.024 0.000 1.178 100 L CA -1.729 53.127 54.840 0.028 0.000 0.907 100 L CB 0.530 42.609 42.059 0.034 0.000 1.164 100 L HN -0.110 nan 8.230 nan 0.000 0.482 101 P HA 0.131 nan 4.420 nan 0.000 0.267 101 P C -1.289 176.021 177.300 0.016 0.000 1.205 101 P CA 0.022 63.132 63.100 0.016 0.000 0.765 101 P CB 0.809 32.517 31.700 0.013 0.000 0.828 102 V N 4.724 124.645 119.914 0.013 0.000 2.577 102 V HA 0.358 4.477 4.120 -0.001 0.000 0.303 102 V C -0.211 175.885 176.094 0.003 0.000 1.042 102 V CA -0.629 61.676 62.300 0.008 0.000 0.872 102 V CB 2.440 34.270 31.823 0.011 0.000 0.998 102 V HN 0.181 nan 8.190 nan 0.000 0.423 103 V N 3.763 123.674 119.914 -0.006 0.000 2.483 103 V HA 0.425 4.544 4.120 -0.001 0.000 0.297 103 V C -0.101 175.964 176.094 -0.048 0.000 1.027 103 V CA -0.606 61.686 62.300 -0.013 0.000 0.855 103 V CB 1.834 33.657 31.823 -0.001 0.000 0.995 103 V HN 0.962 nan 8.190 nan 0.000 0.424 104 E N 3.805 123.972 120.200 -0.054 0.000 2.259 104 E HA 0.585 4.934 4.350 -0.001 0.000 0.281 104 E C -1.464 175.024 176.600 -0.187 0.000 1.027 104 E CA -0.320 56.008 56.400 -0.120 0.000 0.838 104 E CB 1.644 31.310 29.700 -0.057 0.000 1.066 104 E HN 0.487 nan 8.360 nan 0.000 0.401 105 V N 5.504 125.201 119.914 -0.361 0.000 2.588 105 V HA 0.293 4.413 4.120 -0.001 0.000 0.304 105 V C -0.740 174.995 176.094 -0.599 0.000 1.042 105 V CA -0.814 61.240 62.300 -0.410 0.000 0.877 105 V CB 1.796 33.257 31.823 -0.603 0.000 0.996 105 V HN 0.706 nan 8.190 nan 0.000 0.425 106 H N 4.747 123.748 119.070 -0.115 0.000 2.547 106 H HA 0.483 5.039 4.556 -0.001 0.000 0.342 106 H C 0.703 176.007 175.328 -0.041 0.000 1.048 106 H CA -0.476 55.540 56.048 -0.053 0.000 1.204 106 H CB 2.566 32.312 29.762 -0.027 0.000 1.493 106 H HN 0.508 nan 8.280 nan 0.000 0.511 107 I N 1.357 121.999 120.570 0.119 0.000 2.202 107 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 107 I C 1.375 177.469 176.117 -0.038 0.000 1.091 107 I CA 0.927 62.282 61.300 0.092 0.000 1.368 107 I CB 0.053 38.203 38.000 0.251 0.000 1.058 107 I HN 0.411 nan 8.210 nan 0.000 0.410 108 S N 1.213 116.828 115.700 -0.142 0.000 2.617 108 S HA 0.107 4.576 4.470 -0.001 0.000 0.269 108 S C 0.141 174.682 174.600 -0.098 0.000 1.292 108 S CA -0.712 57.345 58.200 -0.237 0.000 1.010 108 S CB 1.075 64.040 63.200 -0.391 0.000 0.944 108 S HN 0.237 nan 8.310 nan 0.000 0.536 109 N N 1.638 120.277 118.700 -0.103 0.000 2.448 109 N HA 0.107 4.847 4.740 -0.001 0.000 0.250 109 N C 1.124 176.541 175.510 -0.154 0.000 1.136 109 N CA -0.732 52.277 53.050 -0.069 0.000 0.953 109 N CB -0.279 38.194 38.487 -0.024 0.000 1.251 109 N HN 0.782 nan 8.380 nan 0.000 0.502 110 I N 0.692 121.088 120.570 -0.290 0.000 2.454 110 I HA -0.188 3.982 4.170 -0.001 0.000 0.254 110 I C 1.115 176.969 176.117 -0.438 0.000 1.156 110 I CA 1.111 62.176 61.300 -0.392 0.000 1.433 110 I CB -0.346 37.341 38.000 -0.520 0.000 1.082 110 I HN 0.375 nan 8.210 nan 0.000 0.432 111 H N 1.439 120.394 119.070 -0.192 0.000 2.546 111 H HA 0.027 4.582 4.556 -0.001 0.000 0.277 111 H C 1.307 176.439 175.328 -0.327 0.000 1.004 111 H CA 0.939 56.750 56.048 -0.396 0.000 1.231 111 H CB -0.124 29.453 29.762 -0.307 0.000 1.382 111 H HN 0.659 nan 8.280 nan 0.000 0.580 112 Q N 0.234 119.981 119.800 -0.089 0.000 2.319 112 Q HA 0.148 4.487 4.340 -0.001 0.000 0.202 112 Q C 0.708 176.696 176.000 -0.019 0.000 0.896 112 Q CA -0.063 55.714 55.803 -0.043 0.000 0.942 112 Q CB 0.979 29.691 28.738 -0.042 0.000 1.083 112 Q HN 0.356 nan 8.270 nan 0.000 0.510 113 R N 0.364 120.856 120.500 -0.012 0.000 2.948 113 R HA 0.283 4.623 4.340 -0.001 0.000 0.216 113 R C -0.352 175.879 176.300 -0.114 0.000 1.557 113 R CA -0.863 55.191 56.100 -0.076 0.000 0.970 113 R CB 0.383 30.599 30.300 -0.140 0.000 2.255 113 R HN -0.004 nan 8.270 nan 0.000 0.527 114 E N 1.767 121.755 120.200 -0.354 0.000 2.413 114 E HA -0.014 4.336 4.350 -0.001 0.000 0.263 114 E C -1.936 174.164 176.600 -0.832 0.000 1.015 114 E CA -0.882 55.177 56.400 -0.569 0.000 0.916 114 E CB 0.128 29.327 29.700 -0.835 0.000 0.947 114 E HN 0.238 nan 8.360 nan 0.000 0.440 115 P HA -0.210 nan 4.420 nan 0.000 0.216 115 P C 0.727 177.597 177.300 -0.717 0.000 1.150 115 P CA 1.170 63.667 63.100 -1.004 0.000 0.843 115 P CB -0.056 31.392 31.700 -0.419 0.000 0.787 116 F N -1.005 118.730 119.950 -0.358 0.000 2.604 116 F HA 0.055 4.582 4.527 -0.001 0.000 0.298 116 F C 1.558 177.109 175.800 -0.415 0.000 1.131 116 F CA 0.475 58.314 58.000 -0.268 0.000 1.457 116 F CB -1.222 37.683 39.000 -0.159 0.000 1.095 116 F HN -0.211 nan 8.300 nan 0.000 0.574 117 R N -0.252 119.742 120.500 -0.842 0.000 2.310 117 R HA 0.098 4.437 4.340 -0.001 0.000 0.202 117 R C 1.274 177.309 176.300 -0.441 0.000 0.933 117 R CA 0.470 55.995 56.100 -0.959 0.000 1.054 117 R CB -0.684 29.201 30.300 -0.691 0.000 0.985 117 R HN 0.546 nan 8.270 nan 0.000 0.489 118 H N -0.851 118.026 119.070 -0.322 0.000 2.462 118 H HA -0.019 4.537 4.556 -0.001 0.000 0.292 118 H C 0.643 175.962 175.328 -0.015 0.000 1.049 118 H CA 0.311 56.266 56.048 -0.155 0.000 1.334 118 H CB 0.233 29.980 29.762 -0.026 0.000 1.404 118 H HN 0.132 nan 8.280 nan 0.000 0.544 119 H N 0.809 119.916 119.070 0.060 0.000 2.467 119 H HA 0.263 4.818 4.556 -0.001 0.000 0.326 119 H C -0.900 174.516 175.328 0.146 0.000 1.094 119 H CA -0.259 55.820 56.048 0.052 0.000 1.253 119 H CB 1.617 31.350 29.762 -0.047 0.000 1.439 119 H HN 0.058 nan 8.280 nan 0.000 0.479 120 S N 4.585 119.918 115.700 -0.612 0.000 2.552 120 S HA 0.178 4.648 4.470 -0.001 0.000 0.314 120 S C 0.105 174.347 174.600 -0.597 0.000 1.099 120 S CA -0.656 57.292 58.200 -0.419 0.000 1.070 120 S CB 0.523 63.667 63.200 -0.093 0.000 0.998 120 S HN 0.596 nan 8.310 nan 0.000 0.474 121 Y N 3.357 123.490 120.300 -0.278 0.000 2.274 121 Y HA -0.073 4.477 4.550 -0.001 0.000 0.290 121 Y C 2.360 178.242 175.900 -0.030 0.000 1.145 121 Y CA 1.254 59.318 58.100 -0.061 0.000 1.203 121 Y CB -0.326 38.179 38.460 0.075 0.000 0.984 121 Y HN 0.602 nan 8.280 nan 0.000 0.533 122 V N -1.311 118.671 119.914 0.114 0.000 2.626 122 V HA -0.249 3.870 4.120 -0.001 0.000 0.252 122 V C 2.116 178.244 176.094 0.057 0.000 1.067 122 V CA 1.899 64.246 62.300 0.079 0.000 1.081 122 V CB -0.745 31.111 31.823 0.055 0.000 0.686 122 V HN 0.334 nan 8.190 nan 0.000 0.468 123 S N 0.654 116.376 115.700 0.038 0.000 2.419 123 S HA -0.254 4.216 4.470 -0.001 0.000 0.233 123 S C 1.942 176.569 174.600 0.046 0.000 1.016 123 S CA 1.631 59.855 58.200 0.040 0.000 0.974 123 S CB -0.330 62.887 63.200 0.029 0.000 0.786 123 S HN 0.890 nan 8.310 nan 0.000 0.492 124 Q N 0.656 120.492 119.800 0.061 0.000 2.436 124 Q HA 0.039 4.379 4.340 -0.001 0.000 0.209 124 Q C 1.884 177.921 176.000 0.062 0.000 0.965 124 Q CA 0.970 56.816 55.803 0.071 0.000 0.910 124 Q CB -0.133 28.665 28.738 0.101 0.000 0.980 124 Q HN 0.312 nan 8.270 nan 0.000 0.491 125 R N 1.230 121.765 120.500 0.058 0.000 2.257 125 R HA 0.300 4.640 4.340 -0.001 0.000 0.195 125 R C 0.229 176.550 176.300 0.036 0.000 0.921 125 R CA 0.772 56.900 56.100 0.047 0.000 1.069 125 R CB -0.239 30.090 30.300 0.049 0.000 1.115 125 R HN 0.185 nan 8.270 nan 0.000 0.571 126 A N 1.449 124.290 122.820 0.034 0.000 2.531 126 A HA 0.035 4.354 4.320 -0.001 0.000 0.236 126 A C 0.230 177.827 177.584 0.023 0.000 1.062 126 A CA 0.367 52.419 52.037 0.024 0.000 0.760 126 A CB 0.104 19.116 19.000 0.019 0.000 0.995 126 A HN 0.483 nan 8.150 nan 0.000 0.501 127 D N 1.490 121.900 120.400 0.017 0.000 2.097 127 D HA 0.028 4.668 4.640 -0.001 0.000 0.197 127 D C 1.025 177.334 176.300 0.014 0.000 0.984 127 D CA 2.001 56.010 54.000 0.015 0.000 0.826 127 D CB 0.043 40.849 40.800 0.011 0.000 0.973 127 D HN 0.693 nan 8.370 nan 0.000 0.460 128 G N -0.540 108.269 108.800 0.014 0.000 2.563 128 G HA2 0.517 4.476 3.960 -0.001 0.000 0.302 128 G HA3 0.517 4.476 3.960 -0.001 0.000 0.302 128 G C -1.367 173.547 174.900 0.023 0.000 1.301 128 G CA -0.364 44.746 45.100 0.016 0.000 0.965 128 G HN -0.041 nan 8.290 nan 0.000 0.480 129 V N 0.952 120.888 119.914 0.037 0.000 2.482 129 V HA 0.483 4.603 4.120 -0.001 0.000 0.295 129 V C -0.498 175.643 176.094 0.079 0.000 1.026 129 V CA -0.690 61.646 62.300 0.060 0.000 0.856 129 V CB 1.561 33.438 31.823 0.090 0.000 1.001 129 V HN 0.592 nan 8.190 nan 0.000 0.424 130 V N 3.869 123.830 119.914 0.079 0.000 2.417 130 V HA 0.915 5.034 4.120 -0.001 0.000 0.291 130 V C 0.243 176.414 176.094 0.128 0.000 1.024 130 V CA -0.279 62.086 62.300 0.109 0.000 0.861 130 V CB 1.668 33.573 31.823 0.137 0.000 0.985 130 V HN 1.030 nan 8.190 nan 0.000 0.436 131 A N 3.090 126.000 122.820 0.150 0.000 2.449 131 A HA 0.787 5.107 4.320 -0.001 0.000 0.302 131 A C 0.785 178.432 177.584 0.105 0.000 1.048 131 A CA -0.035 52.095 52.037 0.155 0.000 0.708 131 A CB 1.598 20.693 19.000 0.159 0.000 1.274 131 A HN 2.012 nan 8.150 nan 0.000 0.410 132 G N -0.329 108.509 108.800 0.064 0.000 2.168 132 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 132 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 132 G C 0.655 175.581 174.900 0.043 0.000 0.997 132 G CA 0.609 45.725 45.100 0.028 0.000 0.708 132 G HN 1.275 nan 8.290 nan 0.000 0.520 133 C N 0.920 120.257 119.300 0.061 0.000 2.688 133 C HA 0.619 5.078 4.460 -0.001 0.000 0.297 133 C C 2.045 177.035 174.990 -0.001 0.000 1.308 133 C CA 0.223 59.281 59.018 0.067 0.000 1.726 133 C CB -1.381 26.453 27.740 0.157 0.000 1.982 133 C HN 1.880 nan 8.230 nan 0.000 0.604 134 G N 1.496 110.301 108.800 0.008 0.000 2.575 134 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.267 134 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.267 134 G C 0.802 175.742 174.900 0.068 0.000 1.264 134 G CA 0.630 45.744 45.100 0.024 0.000 0.935 134 G HN 0.980 nan 8.290 nan 0.000 0.568 135 V N -1.780 118.194 119.914 0.099 0.000 2.970 135 V HA 0.036 4.155 4.120 -0.001 0.000 0.260 135 V C 2.447 178.592 176.094 0.085 0.000 1.100 135 V CA 2.801 65.209 62.300 0.180 0.000 1.122 135 V CB -0.435 31.442 31.823 0.090 0.000 0.721 135 V HN 0.824 nan 8.190 nan 0.000 0.483 136 Q N 1.335 121.082 119.800 -0.089 0.000 2.226 136 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 136 Q C 2.169 177.805 176.000 -0.606 0.000 0.975 136 Q CA 1.795 57.398 55.803 -0.334 0.000 0.866 136 Q CB -0.558 27.942 28.738 -0.395 0.000 0.915 136 Q HN 0.736 nan 8.270 nan 0.000 0.440 137 G N -0.614 107.976 108.800 -0.351 0.000 2.448 137 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 137 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 137 G C 0.766 175.590 174.900 -0.126 0.000 1.127 137 G CA 0.694 45.646 45.100 -0.246 0.000 0.766 137 G HN 0.403 nan 8.290 nan 0.000 0.552 138 Y N 0.330 120.575 120.300 -0.092 0.000 2.242 138 Y HA -0.067 4.482 4.550 -0.001 0.000 0.291 138 Y C 2.984 178.881 175.900 -0.004 0.000 1.137 138 Y CA 0.803 58.897 58.100 -0.010 0.000 1.181 138 Y CB -0.284 38.199 38.460 0.037 0.000 0.989 138 Y HN 0.054 nan 8.280 nan 0.000 0.527 139 V N -0.647 119.313 119.914 0.078 0.000 2.295 139 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 139 V C 2.042 178.235 176.094 0.165 0.000 1.049 139 V CA 1.621 63.961 62.300 0.067 0.000 1.024 139 V CB -0.823 30.991 31.823 -0.014 0.000 0.648 139 V HN 0.255 nan 8.190 nan 0.000 0.447 140 F N 1.638 121.633 119.950 0.075 0.000 2.120 140 F HA -0.111 4.416 4.527 0.000 0.000 0.300 140 F C 2.454 178.268 175.800 0.023 0.000 1.095 140 F CA 1.183 59.208 58.000 0.041 0.000 1.249 140 F CB -1.802 37.214 39.000 0.027 0.000 0.995 140 F HN 0.212 nan 8.300 nan 0.000 0.480 141 G N 0.120 109.036 108.800 0.194 0.000 2.459 141 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 141 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 141 G C 1.935 176.884 174.900 0.082 0.000 1.183 141 G CA 1.357 46.515 45.100 0.097 0.000 0.776 141 G HN 0.271 nan 8.290 nan 0.000 0.552 142 V N 0.988 120.965 119.914 0.104 0.000 2.287 142 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 142 V C 2.840 178.936 176.094 0.003 0.000 1.053 142 V CA 2.102 64.444 62.300 0.070 0.000 1.027 142 V CB -0.398 31.488 31.823 0.106 0.000 0.646 142 V HN 0.352 nan 8.190 nan 0.000 0.447 143 E N 0.223 120.447 120.200 0.041 0.000 2.118 143 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 143 E C 2.301 178.861 176.600 -0.067 0.000 0.992 143 E CA 1.606 57.989 56.400 -0.029 0.000 0.804 143 E CB -0.313 29.453 29.700 0.110 0.000 0.741 143 E HN 0.591 nan 8.360 nan 0.000 0.458 144 R N 0.737 121.235 120.500 -0.004 0.000 2.090 144 R HA -0.055 4.284 4.340 -0.001 0.000 0.228 144 R C 2.247 178.530 176.300 -0.028 0.000 1.110 144 R CA 0.749 56.842 56.100 -0.012 0.000 0.973 144 R CB -0.235 30.073 30.300 0.013 0.000 0.869 144 R HN 0.017 nan 8.270 nan 0.000 0.440 145 I N 1.324 121.879 120.570 -0.025 0.000 2.226 145 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 145 I C 2.317 178.399 176.117 -0.059 0.000 1.100 145 I CA 1.593 62.879 61.300 -0.024 0.000 1.374 145 I CB -1.507 36.491 38.000 -0.004 0.000 1.057 145 I HN 0.372 nan 8.210 nan 0.000 0.413 146 A N 0.795 123.533 122.820 -0.137 0.000 1.902 146 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 146 A C 2.558 180.063 177.584 -0.132 0.000 1.181 146 A CA 2.092 53.995 52.037 -0.223 0.000 0.623 146 A CB -0.787 17.817 19.000 -0.660 0.000 0.818 146 A HN 0.415 nan 8.150 nan 0.000 0.443 147 A N -0.593 122.164 122.820 -0.105 0.000 1.930 147 A HA 0.051 4.370 4.320 -0.001 0.000 0.217 147 A C 2.170 179.741 177.584 -0.022 0.000 1.175 147 A CA 1.385 53.396 52.037 -0.043 0.000 0.627 147 A CB -0.476 18.506 19.000 -0.029 0.000 0.815 147 A HN 0.465 nan 8.150 nan 0.000 0.443 148 L N -1.087 120.122 121.223 -0.022 0.000 2.095 148 L HA -0.091 4.249 4.340 -0.001 0.000 0.204 148 L C 3.027 179.896 176.870 -0.003 0.000 1.080 148 L CA 0.964 55.799 54.840 -0.008 0.000 0.759 148 L CB -0.447 41.609 42.059 -0.005 0.000 0.914 148 L HN 0.415 nan 8.230 nan 0.000 0.439 149 A N 0.199 123.015 122.820 -0.006 0.000 2.014 149 A HA 0.075 4.395 4.320 -0.001 0.000 0.218 149 A C 1.588 179.176 177.584 0.006 0.000 1.163 149 A CA 0.889 52.928 52.037 0.003 0.000 0.652 149 A CB -1.037 17.967 19.000 0.006 0.000 0.808 149 A HN 0.368 nan 8.150 nan 0.000 0.449 150 G N 0.000 108.801 108.800 0.002 0.000 5.446 150 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 150 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 150 G CA 0.000 45.107 45.100 0.012 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925