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 2ew6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALLEIIHYPS KILRTISKEV VSFDAKLHQQ LDDMYETMIA SEGIGLAAIQ DATA SEQUENCE VGLPLRMLII NLPQEDGVQH KEDCLEIINP KFIETGGSMM YKEGCLSVPG DATA SEQUENCE FYEEVERFEK VKIEYQNRFA EVKVLEASEL LAVAIQHEID HLNGVLFVDK DATA SEQUENCE LSILKRKKFE KELKEL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.016 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 L N 1.733 122.962 121.223 0.011 0.000 2.380 3 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 3 L C -0.415 176.455 176.870 -0.001 0.000 1.138 3 L CA -0.145 54.698 54.840 0.004 0.000 0.832 3 L CB 0.717 42.779 42.059 0.004 0.000 1.124 3 L HN 0.625 nan 8.230 nan 0.000 0.454 4 L N 2.608 123.826 121.223 -0.008 0.000 2.330 4 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 4 L C 0.082 176.938 176.870 -0.022 0.000 1.013 4 L CA -0.705 54.126 54.840 -0.015 0.000 0.816 4 L CB 1.906 43.952 42.059 -0.021 0.000 1.287 4 L HN 0.565 nan 8.230 nan 0.000 0.435 5 E N 2.157 122.342 120.200 -0.025 0.000 2.344 5 E HA 0.272 4.622 4.350 -0.000 0.000 0.270 5 E C -0.970 175.585 176.600 -0.076 0.000 1.021 5 E CA -0.396 55.985 56.400 -0.033 0.000 0.887 5 E CB 0.881 30.568 29.700 -0.022 0.000 0.997 5 E HN 0.383 nan 8.360 nan 0.000 0.429 6 I N 5.069 125.569 120.570 -0.118 0.000 2.396 6 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 6 I C 0.087 175.958 176.117 -0.410 0.000 0.999 6 I CA -0.903 60.262 61.300 -0.225 0.000 1.310 6 I CB 1.015 38.886 38.000 -0.214 0.000 1.404 6 I HN 0.485 nan 8.210 nan 0.000 0.496 7 I N 5.747 126.127 120.570 -0.315 0.000 2.395 7 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 7 I C 0.297 176.229 176.117 -0.308 0.000 1.023 7 I CA -0.184 60.963 61.300 -0.256 0.000 1.350 7 I CB 0.206 38.141 38.000 -0.109 0.000 1.409 7 I HN 0.446 nan 8.210 nan 0.000 0.507 8 H N 4.741 123.848 119.070 0.062 0.000 2.573 8 H HA 0.223 4.779 4.556 -0.000 0.000 0.351 8 H C -0.679 174.731 175.328 0.136 0.000 1.163 8 H CA -0.613 55.502 56.048 0.111 0.000 1.205 8 H CB 1.606 31.428 29.762 0.101 0.000 1.605 8 H HN 0.512 nan 8.280 nan 0.000 0.525 9 Y N 4.217 124.639 120.300 0.202 0.000 2.578 9 Y HA 0.048 4.598 4.550 -0.000 0.000 0.339 9 Y C -1.477 174.489 175.900 0.110 0.000 1.231 9 Y CA -1.084 57.097 58.100 0.136 0.000 1.461 9 Y CB 0.739 39.291 38.460 0.154 0.000 1.323 9 Y HN 0.401 nan 8.280 nan 0.000 0.590 10 P HA 0.064 nan 4.420 nan 0.000 0.248 10 P C -0.511 176.588 177.300 -0.336 0.000 1.708 10 P CA -0.143 62.393 63.100 -0.939 0.000 1.062 10 P CB -0.043 30.983 31.700 -1.124 0.000 1.562 11 S N 1.071 116.693 115.700 -0.129 0.000 2.563 11 S HA -0.044 4.426 4.470 -0.000 0.000 0.294 11 S C 1.330 175.899 174.600 -0.052 0.000 1.279 11 S CA -0.083 58.080 58.200 -0.062 0.000 1.069 11 S CB 0.364 63.558 63.200 -0.010 0.000 0.828 11 S HN 0.189 nan 8.310 nan 0.000 0.497 12 K N 4.100 124.471 120.400 -0.049 0.000 2.439 12 K HA 0.065 4.385 4.320 -0.000 0.000 0.197 12 K C 1.538 178.132 176.600 -0.009 0.000 1.041 12 K CA 0.717 56.986 56.287 -0.031 0.000 0.970 12 K CB -0.124 32.357 32.500 -0.032 0.000 0.773 12 K HN 0.781 nan 8.250 nan 0.000 0.479 13 I N 0.914 121.479 120.570 -0.008 0.000 2.394 13 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 13 I C 1.595 177.720 176.117 0.013 0.000 1.136 13 I CA 0.950 62.248 61.300 -0.003 0.000 1.425 13 I CB -0.060 37.933 38.000 -0.011 0.000 1.079 13 I HN 0.172 nan 8.210 nan 0.000 0.425 14 L N 0.321 121.562 121.223 0.030 0.000 2.551 14 L HA -0.064 4.276 4.340 -0.000 0.000 0.228 14 L C 1.930 178.846 176.870 0.077 0.000 1.153 14 L CA 0.385 55.268 54.840 0.071 0.000 0.851 14 L CB -0.401 41.728 42.059 0.117 0.000 0.959 14 L HN 0.200 nan 8.230 nan 0.000 0.451 15 R N -0.780 119.747 120.500 0.045 0.000 2.334 15 R HA 0.165 4.505 4.340 -0.000 0.000 0.216 15 R C 0.476 176.794 176.300 0.030 0.000 0.905 15 R CA 0.035 56.158 56.100 0.037 0.000 1.064 15 R CB -0.536 29.777 30.300 0.022 0.000 1.046 15 R HN 0.116 nan 8.270 nan 0.000 0.508 16 T N 1.682 116.253 114.554 0.028 0.000 2.926 16 T HA 0.218 4.568 4.350 -0.000 0.000 0.307 16 T C 0.794 175.510 174.700 0.027 0.000 1.059 16 T CA 0.135 62.247 62.100 0.021 0.000 1.122 16 T CB 1.147 70.023 68.868 0.013 0.000 0.972 16 T HN -0.007 nan 8.240 nan 0.000 0.545 17 I N 2.809 123.392 120.570 0.022 0.000 2.297 17 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 17 I C 0.708 176.836 176.117 0.019 0.000 1.033 17 I CA -0.373 60.941 61.300 0.025 0.000 1.253 17 I CB 0.930 38.944 38.000 0.023 0.000 1.396 17 I HN 0.577 nan 8.210 nan 0.000 0.476 18 S N 6.216 121.929 115.700 0.022 0.000 2.585 18 S HA 0.275 4.745 4.470 -0.000 0.000 0.273 18 S C 0.114 174.719 174.600 0.009 0.000 1.339 18 S CA -0.636 57.570 58.200 0.011 0.000 1.028 18 S CB 0.699 63.905 63.200 0.011 0.000 0.906 18 S HN 0.371 nan 8.310 nan 0.000 0.528 19 K N 2.053 122.452 120.400 -0.002 0.000 2.118 19 K HA 0.331 4.651 4.320 -0.000 0.000 0.254 19 K C 0.151 176.744 176.600 -0.011 0.000 0.961 19 K CA -0.603 55.681 56.287 -0.004 0.000 0.876 19 K CB 0.714 33.209 32.500 -0.009 0.000 1.077 19 K HN 0.621 nan 8.250 nan 0.000 0.440 20 E N 0.806 121.005 120.200 -0.002 0.000 2.437 20 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 20 E C -0.298 176.276 176.600 -0.043 0.000 1.030 20 E CA -0.043 56.356 56.400 -0.002 0.000 0.934 20 E CB 0.679 30.394 29.700 0.025 0.000 0.943 20 E HN 0.106 nan 8.360 nan 0.000 0.444 21 V N 3.594 123.456 119.914 -0.088 0.000 2.498 21 V HA 0.001 4.121 4.120 -0.000 0.000 0.279 21 V C 0.769 176.738 176.094 -0.207 0.000 1.048 21 V CA 0.124 62.278 62.300 -0.243 0.000 0.967 21 V CB 1.427 32.967 31.823 -0.470 0.000 0.988 21 V HN 0.587 nan 8.190 nan 0.000 0.473 22 V N 3.972 123.783 119.914 -0.172 0.000 3.484 22 V HA 0.202 4.321 4.120 -0.000 0.000 0.252 22 V C 0.870 176.987 176.094 0.038 0.000 1.282 22 V CA 0.955 63.255 62.300 0.000 0.000 1.104 22 V CB 1.239 33.074 31.823 0.020 0.000 0.868 22 V HN 0.892 nan 8.190 nan 0.000 0.457 23 S N 0.215 115.845 115.700 -0.116 0.000 2.566 23 S HA 0.585 5.055 4.470 -0.000 0.000 0.324 23 S C -0.862 173.651 174.600 -0.145 0.000 1.081 23 S CA -0.375 57.814 58.200 -0.018 0.000 1.105 23 S CB 0.649 63.834 63.200 -0.026 0.000 0.981 23 S HN 0.205 nan 8.310 nan 0.000 0.464 24 F N 3.241 123.186 119.950 -0.008 0.000 2.467 24 F HA 0.315 4.842 4.527 -0.000 0.000 0.349 24 F C 0.463 176.194 175.800 -0.115 0.000 1.182 24 F CA -0.749 57.245 58.000 -0.010 0.000 1.279 24 F CB -0.005 39.041 39.000 0.077 0.000 1.626 24 F HN 0.641 nan 8.300 nan 0.000 0.596 25 D N 0.141 120.451 120.400 -0.151 0.000 2.627 25 D HA 0.526 5.166 4.640 -0.000 0.000 0.259 25 D C 1.151 177.114 176.300 -0.562 0.000 1.164 25 D CA -0.690 53.157 54.000 -0.256 0.000 1.087 25 D CB 0.403 41.135 40.800 -0.114 0.000 1.217 25 D HN 0.109 nan 8.370 nan 0.000 0.630 26 A N -0.798 121.836 122.820 -0.309 0.000 1.969 26 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 26 A C 1.917 179.430 177.584 -0.120 0.000 1.169 26 A CA 1.743 53.662 52.037 -0.197 0.000 0.635 26 A CB -0.850 18.124 19.000 -0.044 0.000 0.810 26 A HN 0.561 nan 8.150 nan 0.000 0.445 27 K N -0.451 119.881 120.400 -0.113 0.000 2.057 27 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 27 K C 1.876 178.438 176.600 -0.064 0.000 1.050 27 K CA 1.120 57.367 56.287 -0.066 0.000 0.935 27 K CB -0.206 32.257 32.500 -0.062 0.000 0.715 27 K HN 0.399 nan 8.250 nan 0.000 0.439 28 L N 1.138 122.293 121.223 -0.114 0.000 2.093 28 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 28 L C 1.808 178.712 176.870 0.055 0.000 1.085 28 L CA 1.879 56.676 54.840 -0.072 0.000 0.755 28 L CB -0.748 41.230 42.059 -0.136 0.000 0.904 28 L HN 0.416 nan 8.230 nan 0.000 0.435 29 H N -1.350 117.701 119.070 -0.032 0.000 2.389 29 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 29 H C 2.131 177.448 175.328 -0.018 0.000 1.081 29 H CA 1.088 57.115 56.048 -0.035 0.000 1.345 29 H CB 0.392 30.145 29.762 -0.015 0.000 1.393 29 H HN 0.299 nan 8.280 nan 0.000 0.520 30 Q N 1.270 121.136 119.800 0.110 0.000 2.167 30 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 30 Q C 2.050 178.076 176.000 0.044 0.000 0.970 30 Q CA 1.320 57.161 55.803 0.064 0.000 0.855 30 Q CB 0.130 28.892 28.738 0.040 0.000 0.911 30 Q HN 0.514 nan 8.270 nan 0.000 0.438 31 Q N -0.431 119.387 119.800 0.030 0.000 2.050 31 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 31 Q C 2.116 178.130 176.000 0.025 0.000 0.980 31 Q CA 1.480 57.291 55.803 0.014 0.000 0.840 31 Q CB -0.137 28.597 28.738 -0.007 0.000 0.898 31 Q HN 0.380 nan 8.270 nan 0.000 0.424 32 L N 0.843 122.085 121.223 0.033 0.000 2.083 32 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 32 L C 1.803 178.709 176.870 0.060 0.000 1.083 32 L CA 0.903 55.763 54.840 0.034 0.000 0.752 32 L CB -0.342 41.724 42.059 0.013 0.000 0.899 32 L HN 0.210 nan 8.230 nan 0.000 0.433 33 D N -0.190 120.245 120.400 0.057 0.000 2.117 33 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 33 D C 1.742 178.102 176.300 0.100 0.000 0.982 33 D CA 1.109 55.156 54.000 0.078 0.000 0.828 33 D CB -0.177 40.657 40.800 0.056 0.000 0.967 33 D HN 0.290 nan 8.370 nan 0.000 0.464 34 D N 0.014 120.452 120.400 0.063 0.000 2.178 34 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 34 D C 2.126 178.449 176.300 0.040 0.000 0.974 34 D CA 0.499 54.526 54.000 0.046 0.000 0.841 34 D CB -0.147 40.667 40.800 0.024 0.000 0.953 34 D HN 0.248 nan 8.370 nan 0.000 0.478 35 M N -0.820 118.807 119.600 0.046 0.000 2.175 35 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 35 M C 2.062 178.386 176.300 0.040 0.000 1.063 35 M CA 1.010 56.327 55.300 0.028 0.000 1.119 35 M CB -0.171 32.445 32.600 0.026 0.000 1.377 35 M HN 0.021 nan 8.290 nan 0.000 0.415 36 Y N 0.891 121.182 120.300 -0.014 0.000 2.200 36 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 36 Y C 2.354 178.250 175.900 -0.007 0.000 1.137 36 Y CA 2.019 60.112 58.100 -0.012 0.000 1.163 36 Y CB -0.152 38.302 38.460 -0.010 0.000 0.988 36 Y HN 0.265 nan 8.280 nan 0.000 0.518 37 E N -1.037 119.202 120.200 0.066 0.000 2.077 37 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 37 E C 1.863 178.424 176.600 -0.065 0.000 0.989 37 E CA 1.839 58.244 56.400 0.009 0.000 0.800 37 E CB -0.084 29.651 29.700 0.059 0.000 0.746 37 E HN 0.454 nan 8.360 nan 0.000 0.452 38 T N 1.131 115.655 114.554 -0.051 0.000 2.777 38 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 38 T C 1.785 176.432 174.700 -0.089 0.000 1.040 38 T CA 1.386 63.453 62.100 -0.054 0.000 1.141 38 T CB -0.193 68.653 68.868 -0.037 0.000 0.868 38 T HN 0.264 nan 8.240 nan 0.000 0.444 39 M N 0.712 120.230 119.600 -0.137 0.000 2.086 39 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 39 M C 1.808 177.991 176.300 -0.194 0.000 1.067 39 M CA 1.687 56.892 55.300 -0.159 0.000 1.116 39 M CB -0.184 32.300 32.600 -0.194 0.000 1.348 39 M HN 0.083 nan 8.290 nan 0.000 0.407 40 I N 1.095 121.479 120.570 -0.309 0.000 2.226 40 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 40 I C 2.790 178.827 176.117 -0.134 0.000 1.100 40 I CA 1.524 62.665 61.300 -0.266 0.000 1.374 40 I CB -2.009 35.777 38.000 -0.357 0.000 1.057 40 I HN 0.391 nan 8.210 nan 0.000 0.413 41 A N -0.116 122.642 122.820 -0.104 0.000 1.940 41 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 41 A C 2.365 179.929 177.584 -0.033 0.000 1.176 41 A CA 1.932 53.938 52.037 -0.051 0.000 0.631 41 A CB -0.609 18.370 19.000 -0.034 0.000 0.814 41 A HN 0.404 nan 8.150 nan 0.000 0.446 42 S N -0.797 114.882 115.700 -0.035 0.000 2.597 42 S HA 0.221 4.691 4.470 -0.000 0.000 0.224 42 S C -0.196 174.399 174.600 -0.008 0.000 0.955 42 S CA 0.101 58.298 58.200 -0.005 0.000 0.933 42 S CB -0.250 62.959 63.200 0.015 0.000 0.788 42 S HN 0.616 nan 8.310 nan 0.000 0.488 43 E N 0.649 120.827 120.200 -0.038 0.000 2.252 43 E HA -0.155 4.195 4.350 -0.000 0.000 0.218 43 E C 0.284 176.864 176.600 -0.033 0.000 1.253 43 E CA 0.247 56.623 56.400 -0.040 0.000 0.705 43 E CB -1.639 28.050 29.700 -0.018 0.000 1.172 43 E HN 0.540 nan 8.360 nan 0.000 0.369 44 G N 0.174 108.941 108.800 -0.055 0.000 2.471 44 G HA2 0.627 4.587 3.960 -0.000 0.000 0.332 44 G HA3 0.627 4.587 3.960 -0.000 0.000 0.332 44 G C 0.803 175.665 174.900 -0.064 0.000 1.176 44 G CA -0.419 44.655 45.100 -0.043 0.000 0.949 44 G HN 0.274 nan 8.290 nan 0.000 0.488 45 I N -2.269 118.271 120.570 -0.050 0.000 4.181 45 I HA 0.482 4.652 4.170 -0.000 0.000 0.331 45 I C 0.677 176.774 176.117 -0.034 0.000 1.312 45 I CA -0.209 61.064 61.300 -0.045 0.000 1.146 45 I CB 0.834 38.810 38.000 -0.040 0.000 1.074 45 I HN 0.474 nan 8.210 nan 0.000 0.402 46 G N 1.984 110.765 108.800 -0.031 0.000 2.667 46 G HA2 0.666 4.626 3.960 -0.000 0.000 0.298 46 G HA3 0.666 4.626 3.960 -0.000 0.000 0.298 46 G C -2.070 172.842 174.900 0.019 0.000 1.377 46 G CA -0.493 44.607 45.100 0.001 0.000 0.964 46 G HN 0.084 nan 8.290 nan 0.000 0.493 47 L N 1.012 122.249 121.223 0.022 0.000 2.565 47 L HA 0.815 5.155 4.340 -0.000 0.000 0.261 47 L C -0.280 176.580 176.870 -0.016 0.000 0.932 47 L CA -0.425 54.410 54.840 -0.008 0.000 0.878 47 L CB 1.763 43.801 42.059 -0.035 0.000 1.333 47 L HN 1.046 nan 8.230 nan 0.000 0.409 48 A N 3.096 125.873 122.820 -0.072 0.000 2.294 48 A HA 0.817 5.137 4.320 -0.000 0.000 0.330 48 A C 1.050 178.582 177.584 -0.088 0.000 1.133 48 A CA 0.016 52.017 52.037 -0.061 0.000 0.836 48 A CB 1.280 20.251 19.000 -0.049 0.000 1.190 48 A HN 1.313 nan 8.150 nan 0.000 0.492 49 A N 0.876 123.665 122.820 -0.051 0.000 1.908 49 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 49 A C 1.680 179.226 177.584 -0.063 0.000 1.181 49 A CA 2.182 54.189 52.037 -0.050 0.000 0.627 49 A CB -1.043 17.935 19.000 -0.036 0.000 0.818 49 A HN 1.167 nan 8.150 nan 0.000 0.445 50 I N -0.989 119.544 120.570 -0.062 0.000 2.567 50 I HA -0.219 3.951 4.170 -0.000 0.000 0.257 50 I C 2.013 178.075 176.117 -0.093 0.000 1.184 50 I CA 1.362 62.627 61.300 -0.058 0.000 1.451 50 I CB -1.075 36.910 38.000 -0.025 0.000 1.089 50 I HN 0.322 nan 8.210 nan 0.000 0.441 51 Q N 0.847 120.553 119.800 -0.156 0.000 2.439 51 Q HA -0.033 4.307 4.340 -0.000 0.000 0.211 51 Q C 1.431 177.353 176.000 -0.130 0.000 0.978 51 Q CA 1.455 57.151 55.803 -0.178 0.000 0.897 51 Q CB 0.043 28.633 28.738 -0.247 0.000 0.956 51 Q HN 0.740 nan 8.270 nan 0.000 0.483 52 V N -5.871 113.985 119.914 -0.096 0.000 3.159 52 V HA 0.534 4.654 4.120 -0.000 0.000 0.333 52 V C 0.788 176.848 176.094 -0.057 0.000 1.424 52 V CA 0.197 62.452 62.300 -0.075 0.000 1.125 52 V CB 0.295 32.083 31.823 -0.058 0.000 1.075 52 V HN 0.213 nan 8.190 nan 0.000 0.482 53 G N 1.228 109.995 108.800 -0.056 0.000 2.141 53 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.242 53 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.242 53 G C -0.142 174.738 174.900 -0.034 0.000 0.982 53 G CA 0.334 45.410 45.100 -0.040 0.000 0.662 53 G HN 0.594 nan 8.290 nan 0.000 0.527 54 L N 1.730 122.931 121.223 -0.037 0.000 2.264 54 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 54 L C -1.637 175.215 176.870 -0.031 0.000 1.039 54 L CA -2.062 52.757 54.840 -0.034 0.000 0.829 54 L CB 1.509 43.546 42.059 -0.036 0.000 1.211 54 L HN -0.080 nan 8.230 nan 0.000 0.427 55 P HA 0.111 nan 4.420 nan 0.000 0.232 55 P C -0.627 176.660 177.300 -0.021 0.000 1.738 55 P CA 0.268 63.358 63.100 -0.017 0.000 0.948 55 P CB -0.078 31.615 31.700 -0.013 0.000 1.943 56 L N 0.890 122.096 121.223 -0.028 0.000 2.346 56 L HA 0.458 4.798 4.340 -0.000 0.000 0.274 56 L C 1.086 177.941 176.870 -0.025 0.000 1.007 56 L CA -1.086 53.732 54.840 -0.037 0.000 0.818 56 L CB 2.356 44.379 42.059 -0.060 0.000 1.284 56 L HN -0.107 nan 8.230 nan 0.000 0.424 57 R N 4.557 125.045 120.500 -0.021 0.000 3.268 57 R HA 0.312 4.652 4.340 -0.000 0.000 0.217 57 R C -0.618 175.677 176.300 -0.008 0.000 1.568 57 R CA 0.059 56.157 56.100 -0.003 0.000 1.322 57 R CB -0.266 30.040 30.300 0.011 0.000 1.280 57 R HN 0.561 nan 8.270 nan 0.000 0.667 58 M N 0.402 119.993 119.600 -0.014 0.000 2.465 58 M HA 0.576 5.056 4.480 -0.000 0.000 0.284 58 M C -1.819 174.470 176.300 -0.018 0.000 1.212 58 M CA -1.392 53.898 55.300 -0.017 0.000 0.910 58 M CB 2.221 34.805 32.600 -0.026 0.000 1.725 58 M HN 0.143 nan 8.290 nan 0.000 0.477 59 L N 1.195 122.402 121.223 -0.027 0.000 2.540 59 L HA 0.927 5.266 4.340 -0.000 0.000 0.256 59 L C -1.420 175.433 176.870 -0.028 0.000 1.001 59 L CA -0.815 54.013 54.840 -0.019 0.000 0.843 59 L CB 1.919 43.975 42.059 -0.005 0.000 1.436 59 L HN 0.931 nan 8.230 nan 0.000 0.410 60 I N -0.736 119.832 120.570 -0.003 0.000 2.646 60 I HA 0.832 5.001 4.170 -0.000 0.000 0.299 60 I C -1.128 174.999 176.117 0.017 0.000 1.036 60 I CA -0.903 60.405 61.300 0.013 0.000 1.074 60 I CB 2.240 40.284 38.000 0.074 0.000 1.258 60 I HN 0.577 nan 8.210 nan 0.000 0.430 61 I N 3.623 124.202 120.570 0.016 0.000 2.571 61 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 61 I C -1.207 174.937 176.117 0.045 0.000 1.115 61 I CA -0.377 60.931 61.300 0.013 0.000 1.045 61 I CB 2.165 40.153 38.000 -0.021 0.000 1.238 61 I HN 0.608 nan 8.210 nan 0.000 0.424 62 N N 7.153 125.886 118.700 0.054 0.000 2.640 62 N HA 0.411 5.151 4.740 -0.000 0.000 0.262 62 N C -1.377 174.157 175.510 0.041 0.000 1.174 62 N CA -0.344 52.755 53.050 0.082 0.000 0.791 62 N CB 0.919 39.521 38.487 0.191 0.000 1.279 62 N HN 0.481 nan 8.380 nan 0.000 0.535 63 L N 2.902 124.142 121.223 0.028 0.000 2.397 63 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 63 L C -1.547 175.337 176.870 0.024 0.000 1.148 63 L CA -1.492 53.357 54.840 0.015 0.000 0.825 63 L CB 0.498 42.564 42.059 0.011 0.000 1.117 63 L HN 0.329 nan 8.230 nan 0.000 0.456 64 P HA 0.110 nan 4.420 nan 0.000 0.274 64 P C -1.206 176.113 177.300 0.030 0.000 1.231 64 P CA -0.505 62.599 63.100 0.007 0.000 0.790 64 P CB 1.060 32.752 31.700 -0.013 0.000 0.951 65 Q N 1.191 121.024 119.800 0.054 0.000 2.681 65 Q HA 0.235 4.575 4.340 -0.000 0.000 0.174 65 Q C 1.213 177.244 176.000 0.052 0.000 1.063 65 Q CA -0.606 55.238 55.803 0.068 0.000 0.880 65 Q CB 0.117 28.923 28.738 0.113 0.000 3.009 65 Q HN 0.330 nan 8.270 nan 0.000 0.427 66 E N 1.143 121.376 120.200 0.054 0.000 2.026 66 E HA -0.295 4.055 4.350 -0.000 0.000 0.206 66 E C 1.470 178.093 176.600 0.037 0.000 1.028 66 E CA 2.031 58.455 56.400 0.039 0.000 0.845 66 E CB -0.429 29.293 29.700 0.037 0.000 0.772 66 E HN 0.761 nan 8.360 nan 0.000 0.462 67 D N -0.559 119.873 120.400 0.053 0.000 2.280 67 D HA -0.126 4.514 4.640 -0.000 0.000 0.206 67 D C 1.352 177.666 176.300 0.024 0.000 0.988 67 D CA 1.252 55.280 54.000 0.046 0.000 0.886 67 D CB -0.443 40.405 40.800 0.079 0.000 0.914 67 D HN 0.452 nan 8.370 nan 0.000 0.473 68 G N -0.885 107.926 108.800 0.019 0.000 2.157 68 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.239 68 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.239 68 G C 0.259 175.144 174.900 -0.025 0.000 0.982 68 G CA 0.402 45.500 45.100 -0.002 0.000 0.650 68 G HN 1.049 nan 8.290 nan 0.000 0.527 69 V N -2.540 117.348 119.914 -0.043 0.000 2.850 69 V HA 0.872 4.992 4.120 -0.000 0.000 0.315 69 V C -0.005 175.972 176.094 -0.195 0.000 1.064 69 V CA -1.071 61.151 62.300 -0.129 0.000 0.979 69 V CB 1.758 33.468 31.823 -0.187 0.000 1.039 69 V HN 0.293 nan 8.190 nan 0.000 0.452 70 Q N 2.029 121.696 119.800 -0.221 0.000 2.257 70 Q HA 0.499 4.839 4.340 -0.000 0.000 0.255 70 Q C -1.135 174.697 176.000 -0.281 0.000 0.920 70 Q CA -0.446 55.265 55.803 -0.152 0.000 0.927 70 Q CB 1.241 29.952 28.738 -0.045 0.000 1.229 70 Q HN 0.800 nan 8.270 nan 0.000 0.433 71 H N 2.177 121.291 119.070 0.074 0.000 2.708 71 H HA 0.089 4.645 4.556 -0.000 0.000 0.320 71 H C 0.238 175.605 175.328 0.065 0.000 0.991 71 H CA -0.376 55.711 56.048 0.064 0.000 1.243 71 H CB 1.478 31.261 29.762 0.035 0.000 1.446 71 H HN 0.674 nan 8.280 nan 0.000 0.502 72 K N 2.315 122.808 120.400 0.156 0.000 2.304 72 K HA -0.241 4.079 4.320 -0.000 0.000 0.204 72 K C 0.768 177.343 176.600 -0.041 0.000 1.044 72 K CA 1.596 57.872 56.287 -0.019 0.000 0.932 72 K CB 0.404 32.795 32.500 -0.182 0.000 0.735 72 K HN 0.393 nan 8.250 nan 0.000 0.468 73 E N 0.838 121.061 120.200 0.038 0.000 2.160 73 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 73 E C 1.023 177.637 176.600 0.023 0.000 0.991 73 E CA 1.448 57.858 56.400 0.017 0.000 0.810 73 E CB -0.015 29.698 29.700 0.022 0.000 0.742 73 E HN 0.395 nan 8.360 nan 0.000 0.466 74 D N -0.751 119.684 120.400 0.059 0.000 2.339 74 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 74 D C -0.011 176.318 176.300 0.049 0.000 1.050 74 D CA -0.001 54.032 54.000 0.056 0.000 0.856 74 D CB -0.392 40.455 40.800 0.078 0.000 0.922 74 D HN 0.117 nan 8.370 nan 0.000 0.518 75 C N 1.822 121.144 119.300 0.036 0.000 2.633 75 C HA 0.148 4.608 4.460 -0.000 0.000 0.415 75 C C 0.480 175.479 174.990 0.015 0.000 1.393 75 C CA -0.440 58.606 59.018 0.046 0.000 1.700 75 C CB -1.239 26.496 27.740 -0.009 0.000 2.541 75 C HN 0.187 nan 8.230 nan 0.000 0.603 76 L N 6.524 127.757 121.223 0.017 0.000 2.275 76 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 76 L C 0.215 177.062 176.870 -0.039 0.000 1.046 76 L CA 0.202 55.033 54.840 -0.016 0.000 0.805 76 L CB 0.960 42.986 42.059 -0.055 0.000 1.193 76 L HN 0.668 nan 8.230 nan 0.000 0.426 77 E N 5.250 125.428 120.200 -0.036 0.000 2.149 77 E HA 0.327 4.677 4.350 -0.000 0.000 0.255 77 E C -0.814 175.753 176.600 -0.055 0.000 0.888 77 E CA -0.362 56.015 56.400 -0.038 0.000 0.742 77 E CB 1.787 31.468 29.700 -0.031 0.000 1.164 77 E HN 0.463 nan 8.360 nan 0.000 0.422 78 I N 1.201 121.663 120.570 -0.180 0.000 2.354 78 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 78 I C -0.880 175.211 176.117 -0.042 0.000 0.989 78 I CA -0.688 60.433 61.300 -0.299 0.000 1.188 78 I CB 0.839 38.346 38.000 -0.821 0.000 1.342 78 I HN 0.338 nan 8.210 nan 0.000 0.457 79 I N 5.490 126.149 120.570 0.150 0.000 2.569 79 I HA 0.397 4.567 4.170 -0.000 0.000 0.296 79 I C -0.291 175.938 176.117 0.186 0.000 1.028 79 I CA -0.919 60.472 61.300 0.152 0.000 1.082 79 I CB 1.673 39.815 38.000 0.237 0.000 1.264 79 I HN 0.681 nan 8.210 nan 0.000 0.429 80 N N 2.610 121.377 118.700 0.112 0.000 2.705 80 N HA -0.125 4.615 4.740 -0.000 0.000 0.255 80 N C -2.396 173.175 175.510 0.101 0.000 1.008 80 N CA 0.311 53.424 53.050 0.105 0.000 0.742 80 N CB -1.420 37.156 38.487 0.147 0.000 0.906 80 N HN 0.424 nan 8.380 nan 0.000 0.541 81 P HA 0.320 nan 4.420 nan 0.000 0.274 81 P C -0.095 177.181 177.300 -0.040 0.000 1.237 81 P CA 0.144 63.249 63.100 0.009 0.000 0.793 81 P CB 0.999 32.631 31.700 -0.115 0.000 0.977 82 K N 1.289 121.643 120.400 -0.078 0.000 2.543 82 K HA 0.472 4.792 4.320 -0.000 0.000 0.255 82 K C -1.334 175.208 176.600 -0.096 0.000 0.934 82 K CA -0.466 55.795 56.287 -0.044 0.000 0.810 82 K CB 0.955 33.472 32.500 0.029 0.000 1.315 82 K HN 0.167 nan 8.250 nan 0.000 0.433 83 F N 4.669 124.636 119.950 0.029 0.000 2.456 83 F HA 0.280 4.807 4.527 -0.000 0.000 0.358 83 F C 1.354 177.147 175.800 -0.013 0.000 1.095 83 F CA -0.038 57.962 58.000 0.001 0.000 1.216 83 F CB 0.592 39.575 39.000 -0.028 0.000 1.125 83 F HN 0.461 nan 8.300 nan 0.000 0.549 84 I N 0.898 121.563 120.570 0.158 0.000 3.339 84 I HA 0.063 4.233 4.170 -0.000 0.000 0.285 84 I C -0.002 176.145 176.117 0.051 0.000 1.201 84 I CA 0.427 61.775 61.300 0.079 0.000 1.434 84 I CB 0.148 38.175 38.000 0.045 0.000 1.152 84 I HN 0.600 nan 8.210 nan 0.000 0.443 85 E N 0.772 121.003 120.200 0.053 0.000 2.380 85 E HA 0.438 4.788 4.350 -0.000 0.000 0.281 85 E C -1.064 175.463 176.600 -0.121 0.000 0.999 85 E CA -0.864 55.511 56.400 -0.042 0.000 0.800 85 E CB 1.855 31.535 29.700 -0.032 0.000 1.228 85 E HN -0.010 nan 8.360 nan 0.000 0.436 86 T N -0.955 113.403 114.554 -0.328 0.000 2.909 86 T HA 0.864 5.214 4.350 -0.000 0.000 0.299 86 T C -0.035 174.382 174.700 -0.472 0.000 1.073 86 T CA -0.360 61.355 62.100 -0.642 0.000 0.999 86 T CB 1.861 69.726 68.868 -1.672 0.000 1.098 86 T HN 0.914 nan 8.240 nan 0.000 0.477 87 G N -0.900 107.743 108.800 -0.262 0.000 2.677 87 G HA2 0.810 4.770 3.960 -0.000 0.000 0.291 87 G HA3 0.810 4.770 3.960 -0.000 0.000 0.291 87 G C 0.123 175.125 174.900 0.169 0.000 1.435 87 G CA 0.118 45.211 45.100 -0.012 0.000 0.826 87 G HN 1.831 nan 8.290 nan 0.000 0.491 88 G N -0.753 108.143 108.800 0.160 0.000 2.750 88 G HA2 0.389 4.349 3.960 -0.000 0.000 0.228 88 G HA3 0.389 4.349 3.960 -0.000 0.000 0.228 88 G C 0.120 175.124 174.900 0.173 0.000 1.367 88 G CA 0.681 45.867 45.100 0.143 0.000 0.871 88 G HN 2.323 nan 8.290 nan 0.000 0.560 89 S N -1.095 114.660 115.700 0.091 0.000 2.556 89 S HA 0.738 5.208 4.470 -0.000 0.000 0.280 89 S C -0.546 174.072 174.600 0.030 0.000 1.141 89 S CA 0.583 58.798 58.200 0.026 0.000 0.883 89 S CB 0.831 64.025 63.200 -0.009 0.000 1.103 89 S HN 2.117 nan 8.310 nan 0.000 0.453 90 M N 2.499 122.112 119.600 0.021 0.000 2.682 90 M HA 0.642 5.122 4.480 -0.000 0.000 0.272 90 M C -1.892 174.442 176.300 0.057 0.000 1.232 90 M CA -0.990 54.341 55.300 0.051 0.000 0.849 90 M CB 1.789 34.446 32.600 0.095 0.000 1.695 90 M HN 0.443 nan 8.290 nan 0.000 0.481 91 M N 2.044 121.683 119.600 0.066 0.000 2.238 91 M HA 0.501 4.981 4.480 -0.000 0.000 0.350 91 M C -1.821 174.545 176.300 0.111 0.000 1.138 91 M CA -0.272 55.065 55.300 0.062 0.000 1.040 91 M CB 0.754 33.365 32.600 0.018 0.000 1.639 91 M HN 0.787 nan 8.290 nan 0.000 0.451 92 Y N 1.276 121.563 120.300 -0.023 0.000 2.386 92 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 92 Y C -0.184 175.689 175.900 -0.046 0.000 1.002 92 Y CA -0.863 57.217 58.100 -0.034 0.000 1.068 92 Y CB 1.740 40.179 38.460 -0.034 0.000 1.203 92 Y HN 0.633 nan 8.280 nan 0.000 0.443 93 K N 4.548 124.868 120.400 -0.134 0.000 2.339 93 K HA 0.247 4.567 4.320 -0.000 0.000 0.286 93 K C -0.847 175.740 176.600 -0.022 0.000 1.050 93 K CA 0.074 56.315 56.287 -0.077 0.000 0.956 93 K CB 0.532 32.947 32.500 -0.142 0.000 0.990 93 K HN 0.722 nan 8.250 nan 0.000 0.475 94 E N 1.680 121.821 120.200 -0.099 0.000 2.281 94 E HA 0.525 4.875 4.350 -0.000 0.000 0.262 94 E C -0.420 175.854 176.600 -0.544 0.000 0.933 94 E CA -1.290 54.921 56.400 -0.315 0.000 0.809 94 E CB 2.003 31.429 29.700 -0.458 0.000 1.242 94 E HN 0.740 nan 8.360 nan 0.000 0.418 95 G N -0.402 108.072 108.800 -0.543 0.000 2.798 95 G HA2 0.591 4.551 3.960 -0.000 0.000 0.286 95 G HA3 0.591 4.551 3.960 -0.000 0.000 0.286 95 G C -1.600 173.057 174.900 -0.405 0.000 1.389 95 G CA -0.446 44.413 45.100 -0.402 0.000 0.894 95 G HN 0.565 nan 8.290 nan 0.000 0.488 96 C N 0.308 119.570 119.300 -0.063 0.000 3.046 96 C HA 0.388 4.848 4.460 -0.000 0.000 0.388 96 C C 1.384 176.490 174.990 0.194 0.000 1.041 96 C CA -0.606 58.519 59.018 0.178 0.000 1.241 96 C CB 0.229 28.278 27.740 0.515 0.000 1.638 96 C HN 0.763 nan 8.230 nan 0.000 0.539 97 L N 2.907 124.230 121.223 0.166 0.000 2.265 97 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 97 L C 2.163 179.161 176.870 0.213 0.000 1.117 97 L CA 1.464 56.392 54.840 0.147 0.000 0.782 97 L CB -0.149 41.954 42.059 0.074 0.000 0.914 97 L HN 0.798 nan 8.230 nan 0.000 0.441 98 S N -1.212 114.625 115.700 0.229 0.000 2.558 98 S HA 0.082 4.552 4.470 -0.000 0.000 0.217 98 S C 0.747 175.572 174.600 0.376 0.000 0.975 98 S CA 0.140 58.495 58.200 0.258 0.000 0.912 98 S CB 0.432 63.746 63.200 0.191 0.000 0.776 98 S HN 0.132 nan 8.310 nan 0.000 0.526 99 V N 3.214 123.333 119.914 0.342 0.000 2.575 99 V HA 0.246 4.366 4.120 -0.000 0.000 0.281 99 V C -2.674 173.552 176.094 0.220 0.000 1.087 99 V CA -1.803 60.674 62.300 0.296 0.000 1.193 99 V CB 0.413 32.402 31.823 0.277 0.000 1.426 99 V HN 0.133 nan 8.190 nan 0.000 0.623 100 P HA 0.178 nan 4.420 nan 0.000 0.265 100 P C 1.061 178.389 177.300 0.046 0.000 1.193 100 P CA 1.686 64.835 63.100 0.082 0.000 0.765 100 P CB 1.253 32.998 31.700 0.075 0.000 0.823 101 G N 1.940 110.721 108.800 -0.032 0.000 2.195 101 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 101 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 101 G C -0.362 174.530 174.900 -0.013 0.000 0.984 101 G CA -0.083 45.041 45.100 0.040 0.000 0.633 101 G HN 0.577 nan 8.290 nan 0.000 0.525 102 F N 1.476 121.199 119.950 -0.379 0.000 2.467 102 F HA 0.771 5.298 4.527 -0.000 0.000 0.336 102 F C -0.822 174.694 175.800 -0.472 0.000 1.123 102 F CA -1.954 55.917 58.000 -0.215 0.000 0.964 102 F CB 1.130 40.185 39.000 0.092 0.000 1.136 102 F HN 0.055 nan 8.300 nan 0.000 0.447 103 Y N 3.580 123.508 120.300 -0.620 0.000 2.406 103 Y HA 0.630 5.180 4.550 -0.000 0.000 0.340 103 Y C -0.533 174.960 175.900 -0.678 0.000 0.975 103 Y CA -0.947 56.866 58.100 -0.479 0.000 1.056 103 Y CB 2.083 40.389 38.460 -0.258 0.000 1.210 103 Y HN 0.559 nan 8.280 nan 0.000 0.448 104 E N 0.813 120.878 120.200 -0.224 0.000 2.392 104 E HA 0.326 4.676 4.350 -0.000 0.000 0.279 104 E C -1.620 175.000 176.600 0.033 0.000 0.964 104 E CA -0.831 55.498 56.400 -0.119 0.000 0.777 104 E CB 1.566 31.213 29.700 -0.089 0.000 1.249 104 E HN 0.619 nan 8.360 nan 0.000 0.449 105 E N 0.824 121.038 120.200 0.023 0.000 2.360 105 E HA 0.383 4.733 4.350 -0.000 0.000 0.269 105 E C -0.701 175.951 176.600 0.086 0.000 1.022 105 E CA -0.204 56.219 56.400 0.037 0.000 0.887 105 E CB 1.171 30.876 29.700 0.008 0.000 0.990 105 E HN 0.157 nan 8.360 nan 0.000 0.426 106 V N 2.603 122.577 119.914 0.100 0.000 2.876 106 V HA 0.166 4.286 4.120 -0.000 0.000 0.312 106 V C -0.311 175.817 176.094 0.058 0.000 1.085 106 V CA -0.871 61.488 62.300 0.098 0.000 0.945 106 V CB 2.007 33.922 31.823 0.153 0.000 1.017 106 V HN 0.670 nan 8.190 nan 0.000 0.428 107 E N 3.936 124.140 120.200 0.007 0.000 2.259 107 E HA 0.460 4.810 4.350 -0.000 0.000 0.281 107 E C -0.760 175.780 176.600 -0.099 0.000 1.037 107 E CA -0.542 55.833 56.400 -0.041 0.000 0.854 107 E CB 0.617 30.272 29.700 -0.074 0.000 1.051 107 E HN 0.449 nan 8.360 nan 0.000 0.409 108 R N 3.181 123.625 120.500 -0.094 0.000 2.867 108 R HA 0.339 4.679 4.340 -0.000 0.000 0.268 108 R C -0.788 175.427 176.300 -0.142 0.000 1.014 108 R CA -0.908 55.108 56.100 -0.139 0.000 0.946 108 R CB 0.758 31.041 30.300 -0.030 0.000 1.208 108 R HN 0.500 nan 8.270 nan 0.000 0.477 109 F N 1.596 121.530 119.950 -0.026 0.000 2.518 109 F HA 0.015 4.542 4.527 -0.000 0.000 0.359 109 F C 2.044 177.840 175.800 -0.006 0.000 1.118 109 F CA 0.150 58.134 58.000 -0.026 0.000 1.287 109 F CB 0.848 39.816 39.000 -0.054 0.000 1.132 109 F HN 0.579 nan 8.300 nan 0.000 0.587 110 E N 1.030 121.347 120.200 0.195 0.000 2.435 110 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 110 E C 0.108 176.769 176.600 0.101 0.000 1.029 110 E CA 0.359 56.828 56.400 0.115 0.000 0.865 110 E CB 0.416 30.171 29.700 0.092 0.000 0.833 110 E HN 0.499 nan 8.360 nan 0.000 0.510 111 K N 1.017 121.489 120.400 0.121 0.000 2.525 111 K HA 0.363 4.683 4.320 -0.000 0.000 0.254 111 K C -1.551 175.086 176.600 0.062 0.000 0.934 111 K CA -0.771 55.562 56.287 0.077 0.000 0.802 111 K CB 2.512 35.042 32.500 0.050 0.000 1.295 111 K HN 0.056 nan 8.250 nan 0.000 0.433 112 V N -0.149 119.813 119.914 0.080 0.000 2.971 112 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 112 V C -1.628 174.529 176.094 0.105 0.000 1.130 112 V CA -0.946 61.420 62.300 0.111 0.000 0.964 112 V CB 1.848 33.843 31.823 0.287 0.000 1.029 112 V HN 0.824 nan 8.190 nan 0.000 0.427 113 K N 2.740 123.207 120.400 0.111 0.000 2.376 113 K HA 0.807 5.127 4.320 -0.000 0.000 0.257 113 K C -1.629 175.021 176.600 0.084 0.000 0.939 113 K CA -0.615 55.718 56.287 0.077 0.000 0.809 113 K CB 1.885 34.413 32.500 0.047 0.000 1.121 113 K HN 0.865 nan 8.250 nan 0.000 0.425 114 I N 1.921 122.517 120.570 0.043 0.000 2.846 114 I HA 0.397 4.567 4.170 -0.000 0.000 0.307 114 I C -1.232 174.929 176.117 0.073 0.000 1.053 114 I CA -0.458 60.832 61.300 -0.017 0.000 1.050 114 I CB 2.123 40.038 38.000 -0.141 0.000 1.239 114 I HN 0.741 nan 8.210 nan 0.000 0.439 115 E N 4.775 125.013 120.200 0.062 0.000 2.248 115 E HA 0.532 4.882 4.350 -0.000 0.000 0.267 115 E C -1.913 174.766 176.600 0.132 0.000 0.877 115 E CA -0.436 55.989 56.400 0.043 0.000 0.759 115 E CB 1.808 31.507 29.700 -0.002 0.000 1.182 115 E HN 0.512 nan 8.360 nan 0.000 0.418 116 Y N 0.412 120.692 120.300 -0.033 0.000 2.953 116 Y HA 0.449 4.999 4.550 -0.000 0.000 0.321 116 Y C -1.568 174.335 175.900 0.005 0.000 1.514 116 Y CA -1.037 57.055 58.100 -0.013 0.000 1.091 116 Y CB 1.014 39.459 38.460 -0.025 0.000 1.700 116 Y HN 0.353 nan 8.280 nan 0.000 0.436 117 Q N 1.260 121.178 119.800 0.197 0.000 2.397 117 Q HA 0.376 4.716 4.340 -0.000 0.000 0.275 117 Q C -1.244 174.913 176.000 0.262 0.000 1.090 117 Q CA -1.302 54.540 55.803 0.065 0.000 0.809 117 Q CB 2.443 31.214 28.738 0.054 0.000 1.362 117 Q HN 0.771 nan 8.270 nan 0.000 0.431 118 N N 0.156 118.925 118.700 0.115 0.000 2.431 118 N HA 0.093 4.833 4.740 -0.000 0.000 0.289 118 N C 0.564 176.124 175.510 0.082 0.000 1.277 118 N CA -0.507 52.625 53.050 0.135 0.000 0.972 118 N CB 0.337 38.872 38.487 0.079 0.000 1.143 118 N HN 0.633 nan 8.380 nan 0.000 0.578 119 R N -1.583 118.834 120.500 -0.139 0.000 2.285 119 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 119 R C 0.231 176.449 176.300 -0.136 0.000 1.068 119 R CA 1.164 57.154 56.100 -0.183 0.000 1.004 119 R CB -0.723 29.183 30.300 -0.657 0.000 0.873 119 R HN 0.521 nan 8.270 nan 0.000 0.467 120 F N 0.334 120.352 119.950 0.114 0.000 2.641 120 F HA 0.456 4.983 4.527 -0.000 0.000 0.302 120 F C 1.108 176.783 175.800 -0.208 0.000 1.098 120 F CA 0.065 58.090 58.000 0.042 0.000 1.318 120 F CB 0.877 39.874 39.000 -0.004 0.000 1.035 120 F HN 0.174 nan 8.300 nan 0.000 0.551 121 A N -0.177 122.387 122.820 -0.427 0.000 3.021 121 A HA -0.266 4.054 4.320 -0.000 0.000 0.257 121 A C 0.347 177.690 177.584 -0.402 0.000 1.277 121 A CA 0.644 52.084 52.037 -0.995 0.000 1.012 121 A CB -2.366 15.932 19.000 -1.170 0.000 1.147 121 A HN 0.508 nan 8.150 nan 0.000 0.861 122 E N 0.173 120.272 120.200 -0.169 0.000 2.316 122 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 122 E C 0.100 176.606 176.600 -0.157 0.000 1.029 122 E CA -0.342 55.990 56.400 -0.112 0.000 0.871 122 E CB 1.227 30.911 29.700 -0.026 0.000 1.022 122 E HN 0.324 nan 8.360 nan 0.000 0.418 123 V N 4.653 124.470 119.914 -0.161 0.000 2.572 123 V HA 0.074 4.194 4.120 -0.000 0.000 0.291 123 V C 0.327 176.261 176.094 -0.266 0.000 1.039 123 V CA 0.146 62.327 62.300 -0.199 0.000 1.055 123 V CB 0.403 32.143 31.823 -0.138 0.000 0.969 123 V HN 0.558 nan 8.190 nan 0.000 0.482 124 K N 3.511 123.632 120.400 -0.466 0.000 2.435 124 K HA 0.722 5.042 4.320 -0.000 0.000 0.251 124 K C -1.361 174.959 176.600 -0.467 0.000 0.954 124 K CA -0.729 55.237 56.287 -0.536 0.000 0.820 124 K CB 2.636 34.608 32.500 -0.880 0.000 1.292 124 K HN 0.341 nan 8.250 nan 0.000 0.436 125 V N 2.509 122.287 119.914 -0.226 0.000 2.540 125 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 125 V C -1.056 175.043 176.094 0.008 0.000 1.035 125 V CA -0.952 61.297 62.300 -0.085 0.000 0.873 125 V CB 1.814 33.606 31.823 -0.051 0.000 0.992 125 V HN 0.606 nan 8.190 nan 0.000 0.428 126 L N 4.148 125.431 121.223 0.100 0.000 2.436 126 L HA 0.655 4.995 4.340 -0.000 0.000 0.268 126 L C -0.553 176.367 176.870 0.083 0.000 0.974 126 L CA -0.087 54.827 54.840 0.124 0.000 0.826 126 L CB 2.035 44.238 42.059 0.240 0.000 1.291 126 L HN 0.815 nan 8.230 nan 0.000 0.406 127 E N 3.904 124.140 120.200 0.059 0.000 2.191 127 E HA 0.845 5.195 4.350 -0.000 0.000 0.274 127 E C -1.470 175.157 176.600 0.046 0.000 0.948 127 E CA -0.580 55.849 56.400 0.048 0.000 0.802 127 E CB 1.654 31.375 29.700 0.035 0.000 1.137 127 E HN 0.864 nan 8.360 nan 0.000 0.397 128 A N 2.644 125.492 122.820 0.047 0.000 2.587 128 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 128 A C -1.089 176.519 177.584 0.039 0.000 1.087 128 A CA -0.394 51.666 52.037 0.038 0.000 0.692 128 A CB 1.789 20.807 19.000 0.030 0.000 1.291 128 A HN 0.711 nan 8.150 nan 0.000 0.407 129 S N -0.043 115.672 115.700 0.026 0.000 2.685 129 S HA 0.836 5.306 4.470 -0.000 0.000 0.282 129 S C 0.032 174.632 174.600 0.001 0.000 1.159 129 S CA 0.161 58.376 58.200 0.025 0.000 0.833 129 S CB 0.912 64.132 63.200 0.033 0.000 1.151 129 S HN 1.164 nan 8.310 nan 0.000 0.485 130 E N -0.851 119.350 120.200 0.001 0.000 3.374 130 E HA -0.302 4.048 4.350 -0.000 0.000 0.319 130 E C 0.898 177.398 176.600 -0.168 0.000 1.492 130 E CA 0.947 57.338 56.400 -0.015 0.000 1.899 130 E CB -1.019 28.709 29.700 0.047 0.000 1.894 130 E HN 0.552 nan 8.360 nan 0.000 0.484 131 L N 0.448 121.590 121.223 -0.135 0.000 2.043 131 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 131 L C 2.368 179.129 176.870 -0.182 0.000 1.075 131 L CA 2.316 57.017 54.840 -0.231 0.000 0.752 131 L CB -0.628 41.417 42.059 -0.023 0.000 0.891 131 L HN 0.550 nan 8.230 nan 0.000 0.432 132 L N -0.446 120.725 121.223 -0.087 0.000 2.083 132 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 132 L C 2.470 179.308 176.870 -0.052 0.000 1.083 132 L CA 2.015 56.821 54.840 -0.056 0.000 0.752 132 L CB -1.062 40.985 42.059 -0.020 0.000 0.899 132 L HN 0.286 nan 8.230 nan 0.000 0.433 133 A N -1.415 121.377 122.820 -0.048 0.000 1.930 133 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 133 A C 2.256 179.833 177.584 -0.012 0.000 1.175 133 A CA 1.760 53.799 52.037 0.004 0.000 0.627 133 A CB -0.926 18.092 19.000 0.029 0.000 0.815 133 A HN 0.292 nan 8.150 nan 0.000 0.443 134 V N -0.228 119.598 119.914 -0.147 0.000 2.307 134 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 134 V C 3.071 179.116 176.094 -0.082 0.000 1.045 134 V CA 1.869 64.054 62.300 -0.192 0.000 1.024 134 V CB -1.166 30.316 31.823 -0.569 0.000 0.651 134 V HN 0.600 nan 8.190 nan 0.000 0.449 135 A N -0.138 122.617 122.820 -0.109 0.000 1.908 135 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 135 A C 2.181 179.789 177.584 0.040 0.000 1.181 135 A CA 2.005 54.013 52.037 -0.048 0.000 0.627 135 A CB -0.573 18.386 19.000 -0.069 0.000 0.818 135 A HN 0.512 nan 8.150 nan 0.000 0.445 136 I N -0.689 119.895 120.570 0.023 0.000 2.179 136 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 136 I C 2.842 179.031 176.117 0.121 0.000 1.088 136 I CA 1.733 63.050 61.300 0.028 0.000 1.357 136 I CB -0.489 37.509 38.000 -0.002 0.000 1.051 136 I HN 0.451 nan 8.210 nan 0.000 0.409 137 Q N -0.508 119.415 119.800 0.204 0.000 2.084 137 Q HA -0.282 4.058 4.340 -0.000 0.000 0.202 137 Q C 2.130 178.247 176.000 0.196 0.000 0.978 137 Q CA 1.955 57.936 55.803 0.297 0.000 0.844 137 Q CB -0.337 28.550 28.738 0.248 0.000 0.898 137 Q HN 0.585 nan 8.270 nan 0.000 0.426 138 H N 0.658 119.755 119.070 0.045 0.000 2.293 138 H HA -0.115 4.440 4.556 -0.000 0.000 0.300 138 H C 1.898 177.234 175.328 0.014 0.000 1.082 138 H CA 1.624 57.671 56.048 -0.002 0.000 1.308 138 H CB 0.330 30.074 29.762 -0.029 0.000 1.375 138 H HN 0.089 nan 8.280 nan 0.000 0.495 139 E N 0.554 120.906 120.200 0.253 0.000 2.077 139 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 139 E C 2.549 179.232 176.600 0.138 0.000 0.989 139 E CA 1.081 57.628 56.400 0.245 0.000 0.800 139 E CB -0.276 29.527 29.700 0.170 0.000 0.746 139 E HN 0.620 nan 8.360 nan 0.000 0.452 140 I N 1.467 122.094 120.570 0.094 0.000 2.361 140 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 140 I C 1.763 177.934 176.117 0.089 0.000 1.133 140 I CA 0.966 62.317 61.300 0.085 0.000 1.413 140 I CB -0.175 37.883 38.000 0.097 0.000 1.073 140 I HN -0.036 nan 8.210 nan 0.000 0.424 141 D N -0.009 120.411 120.400 0.033 0.000 2.149 141 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 141 D C 2.083 178.344 176.300 -0.065 0.000 0.990 141 D CA 1.204 55.177 54.000 -0.045 0.000 0.839 141 D CB -0.287 40.415 40.800 -0.162 0.000 0.948 141 D HN 0.377 nan 8.370 nan 0.000 0.460 142 H N 0.364 119.414 119.070 -0.034 0.000 2.387 142 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 142 H C 2.304 177.632 175.328 0.001 0.000 1.099 142 H CA 0.631 56.665 56.048 -0.023 0.000 1.315 142 H CB -0.249 29.503 29.762 -0.016 0.000 1.380 142 H HN 0.216 nan 8.280 nan 0.000 0.513 143 L N 0.111 121.415 121.223 0.135 0.000 2.265 143 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 143 L C 0.889 177.798 176.870 0.064 0.000 1.117 143 L CA 1.233 56.121 54.840 0.081 0.000 0.782 143 L CB -0.356 41.740 42.059 0.061 0.000 0.914 143 L HN 0.283 nan 8.230 nan 0.000 0.441 144 N N -0.584 118.153 118.700 0.062 0.000 2.214 144 N HA 0.169 4.909 4.740 -0.000 0.000 0.214 144 N C 0.897 176.431 175.510 0.039 0.000 1.132 144 N CA 0.409 53.488 53.050 0.049 0.000 0.856 144 N CB 0.865 39.383 38.487 0.052 0.000 1.020 144 N HN 0.307 nan 8.380 nan 0.000 0.509 145 G N 0.751 109.582 108.800 0.052 0.000 2.176 145 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 145 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 145 G C -0.266 174.651 174.900 0.028 0.000 1.024 145 G CA -0.071 45.060 45.100 0.052 0.000 0.755 145 G HN 0.173 nan 8.290 nan 0.000 0.507 146 V N 1.029 120.936 119.914 -0.012 0.000 2.459 146 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 146 V C 0.686 176.671 176.094 -0.182 0.000 1.029 146 V CA -0.774 61.485 62.300 -0.069 0.000 0.874 146 V CB 1.760 33.542 31.823 -0.068 0.000 0.985 146 V HN 0.323 nan 8.190 nan 0.000 0.438 147 L N 4.019 125.157 121.223 -0.141 0.000 2.334 147 L HA 0.453 4.793 4.340 -0.000 0.000 0.272 147 L C 1.198 177.960 176.870 -0.179 0.000 1.020 147 L CA -0.668 54.062 54.840 -0.184 0.000 0.812 147 L CB 1.441 43.449 42.059 -0.086 0.000 1.264 147 L HN 0.807 nan 8.230 nan 0.000 0.439 148 F N 1.173 120.974 119.950 -0.248 0.000 2.333 148 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 148 F C 1.724 177.441 175.800 -0.138 0.000 1.083 148 F CA 0.887 58.803 58.000 -0.139 0.000 1.395 148 F CB -1.045 37.962 39.000 0.012 0.000 1.056 148 F HN 0.208 nan 8.300 nan 0.000 0.529 149 V N -1.858 117.436 119.914 -1.032 0.000 3.141 149 V HA -0.115 4.005 4.120 -0.000 0.000 0.265 149 V C 1.456 177.276 176.094 -0.456 0.000 1.126 149 V CA 1.708 63.423 62.300 -0.976 0.000 1.141 149 V CB -0.909 30.001 31.823 -1.523 0.000 0.743 149 V HN 0.192 nan 8.190 nan 0.000 0.492 150 D N 1.464 121.692 120.400 -0.288 0.000 2.234 150 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 150 D C 1.902 178.145 176.300 -0.095 0.000 0.962 150 D CA 1.172 55.088 54.000 -0.139 0.000 0.855 150 D CB -0.090 40.656 40.800 -0.090 0.000 0.951 150 D HN 0.583 nan 8.370 nan 0.000 0.500 151 K N 0.178 120.524 120.400 -0.089 0.000 2.417 151 K HA 0.187 4.507 4.320 -0.000 0.000 0.196 151 K C 0.522 177.106 176.600 -0.026 0.000 1.023 151 K CA -0.130 56.131 56.287 -0.044 0.000 1.122 151 K CB 0.681 33.170 32.500 -0.018 0.000 0.850 151 K HN 0.074 nan 8.250 nan 0.000 0.521 152 L N 2.549 123.744 121.223 -0.047 0.000 2.456 152 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 152 L C 1.020 177.892 176.870 0.003 0.000 1.189 152 L CA -0.325 54.510 54.840 -0.008 0.000 0.846 152 L CB 0.530 42.577 42.059 -0.020 0.000 1.111 152 L HN 0.185 nan 8.230 nan 0.000 0.475 153 S N 2.326 118.039 115.700 0.021 0.000 2.587 153 S HA 0.140 4.610 4.470 -0.000 0.000 0.260 153 S C 1.264 175.877 174.600 0.023 0.000 1.353 153 S CA -0.580 57.630 58.200 0.017 0.000 0.995 153 S CB 0.643 63.856 63.200 0.021 0.000 0.912 153 S HN 0.506 nan 8.310 nan 0.000 0.568 154 I N 0.257 120.837 120.570 0.018 0.000 2.194 154 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 154 I C 2.373 178.508 176.117 0.030 0.000 1.093 154 I CA 1.330 62.642 61.300 0.020 0.000 1.355 154 I CB -0.563 37.445 38.000 0.014 0.000 1.046 154 I HN 0.582 nan 8.210 nan 0.000 0.413 155 L N 0.920 122.163 121.223 0.034 0.000 2.023 155 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 155 L C 2.294 179.204 176.870 0.067 0.000 1.073 155 L CA 1.902 56.768 54.840 0.043 0.000 0.745 155 L CB -0.692 41.390 42.059 0.037 0.000 0.900 155 L HN -0.010 nan 8.230 nan 0.000 0.435 156 K N -0.087 120.361 120.400 0.079 0.000 2.360 156 K HA -0.150 4.170 4.320 -0.000 0.000 0.201 156 K C 2.201 178.897 176.600 0.161 0.000 1.046 156 K CA 0.917 57.282 56.287 0.131 0.000 0.945 156 K CB -0.400 32.173 32.500 0.123 0.000 0.750 156 K HN 0.395 nan 8.250 nan 0.000 0.464 157 R N 1.135 121.693 120.500 0.098 0.000 2.090 157 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 157 R C 1.665 178.022 176.300 0.094 0.000 1.110 157 R CA 1.012 57.164 56.100 0.086 0.000 0.973 157 R CB 0.227 30.554 30.300 0.044 0.000 0.869 157 R HN -0.068 nan 8.270 nan 0.000 0.440 158 K N 0.770 121.212 120.400 0.070 0.000 2.103 158 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 158 K C 1.836 178.467 176.600 0.051 0.000 1.052 158 K CA 1.097 57.409 56.287 0.042 0.000 0.945 158 K CB -0.239 32.281 32.500 0.033 0.000 0.722 158 K HN 0.189 nan 8.250 nan 0.000 0.443 159 K N 0.529 120.995 120.400 0.111 0.000 2.103 159 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 159 K C 2.072 178.778 176.600 0.177 0.000 1.048 159 K CA 1.008 57.393 56.287 0.163 0.000 0.930 159 K CB -0.182 32.459 32.500 0.234 0.000 0.716 159 K HN 0.105 nan 8.250 nan 0.000 0.444 160 F N 1.692 121.582 119.950 -0.100 0.000 2.113 160 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 160 F C 1.817 177.386 175.800 -0.385 0.000 1.103 160 F CA 1.452 59.103 58.000 -0.581 0.000 1.248 160 F CB 0.128 38.651 39.000 -0.795 0.000 0.999 160 F HN 0.103 nan 8.300 nan 0.000 0.475 161 E N 0.349 120.339 120.200 -0.351 0.000 2.153 161 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 161 E C 2.044 178.488 176.600 -0.260 0.000 0.988 161 E CA 1.204 57.382 56.400 -0.371 0.000 0.811 161 E CB -0.241 29.357 29.700 -0.169 0.000 0.746 161 E HN 0.437 nan 8.360 nan 0.000 0.466 162 K N 1.443 121.756 120.400 -0.146 0.000 2.001 162 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 162 K C 1.832 178.380 176.600 -0.087 0.000 1.048 162 K CA 1.322 57.561 56.287 -0.080 0.000 0.932 162 K CB 0.065 32.557 32.500 -0.013 0.000 0.715 162 K HN 0.026 nan 8.250 nan 0.000 0.437 163 E N 0.890 121.050 120.200 -0.066 0.000 2.338 163 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 163 E C 1.959 178.484 176.600 -0.125 0.000 1.007 163 E CA 0.488 56.878 56.400 -0.018 0.000 0.849 163 E CB 0.032 29.825 29.700 0.155 0.000 0.774 163 E HN 0.335 nan 8.360 nan 0.000 0.506 164 L N 0.928 121.958 121.223 -0.322 0.000 2.068 164 L HA -0.124 4.216 4.340 -0.000 0.000 0.204 164 L C 1.872 178.620 176.870 -0.205 0.000 1.076 164 L CA 1.272 55.883 54.840 -0.381 0.000 0.753 164 L CB 0.063 41.692 42.059 -0.716 0.000 0.910 164 L HN -0.061 nan 8.230 nan 0.000 0.439 165 K N -0.465 119.828 120.400 -0.178 0.000 2.362 165 K HA -0.196 4.124 4.320 -0.000 0.000 0.200 165 K C 1.772 178.330 176.600 -0.071 0.000 1.046 165 K CA 0.850 57.072 56.287 -0.109 0.000 0.952 165 K CB 0.074 32.517 32.500 -0.094 0.000 0.753 165 K HN 0.205 nan 8.250 nan 0.000 0.466 166 E N 1.362 121.522 120.200 -0.066 0.000 2.106 166 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 166 E C 0.698 177.285 176.600 -0.022 0.000 0.984 166 E CA 0.572 56.954 56.400 -0.030 0.000 0.806 166 E CB 0.101 29.796 29.700 -0.009 0.000 0.750 166 E HN 0.188 nan 8.360 nan 0.000 0.458 167 L N 0.000 121.205 121.223 -0.031 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 167 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502