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 3kzz_1_A DATA FIRST_RESID 4 DATA SEQUENCE DCEMKRTTLD SPLGKLELSG CEQGLHEIIF LGXXXXXXXX XXXXXXXXXX DATA SEQUENCE GGPEPLMQAT AWLNAYFHQP EAIEEFPVPA LHHPVFQQES FTRQVLWKLL DATA SEQUENCE KVVKFGEVIS YSHLAALAGN PAATAAVKTA LSGNPVPILI PAHRVVQGDL DATA SEQUENCE DVGGYEGGLA VKEWLLAHEG HRLGKR 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.327 176.300 0.044 0.000 2.045 4 D CA 0.000 54.018 54.000 0.029 0.000 0.868 4 D CB 0.000 40.823 40.800 0.039 0.000 0.688 5 C N 1.021 120.356 119.300 0.057 0.000 0.169 5 C HA -0.092 4.382 4.460 0.024 0.000 0.017 5 C C -0.411 174.571 174.990 -0.014 0.000 0.171 5 C CA -0.586 58.465 59.018 0.055 0.000 0.501 5 C CB -0.485 27.313 27.740 0.098 0.000 3.212 5 C HN 0.439 nan 8.230 nan 0.000 1.118 6 E N 3.735 123.926 120.200 -0.015 0.000 1.944 6 E HA 0.202 4.567 4.350 0.024 0.000 0.272 6 E C 0.146 176.711 176.600 -0.060 0.000 1.195 6 E CA 0.152 56.535 56.400 -0.029 0.000 0.926 6 E CB 0.365 30.055 29.700 -0.016 0.000 1.051 6 E HN 0.409 nan 8.360 nan 0.000 0.404 7 M N 2.259 121.813 119.600 -0.076 0.000 2.120 7 M HA 0.205 4.699 4.480 0.024 0.000 0.354 7 M C 0.357 176.624 176.300 -0.055 0.000 1.287 7 M CA -0.101 55.137 55.300 -0.103 0.000 1.103 7 M CB 0.466 32.999 32.600 -0.111 0.000 1.623 7 M HN 0.015 nan 8.290 nan 0.000 0.471 8 K N 3.895 124.267 120.400 -0.047 0.000 2.182 8 K HA 0.537 4.871 4.320 0.024 0.000 0.262 8 K C -0.612 175.982 176.600 -0.011 0.000 0.957 8 K CA -0.564 55.711 56.287 -0.020 0.000 0.842 8 K CB 1.801 34.296 32.500 -0.008 0.000 1.099 8 K HN 0.680 nan 8.250 nan 0.000 0.438 9 R N 1.120 121.619 120.500 -0.001 0.000 2.787 9 R HA 0.442 4.796 4.340 0.024 0.000 0.271 9 R C -0.394 175.913 176.300 0.012 0.000 0.993 9 R CA -0.833 55.272 56.100 0.008 0.000 0.993 9 R CB 2.000 32.304 30.300 0.007 0.000 1.155 9 R HN 0.616 nan 8.270 nan 0.000 0.486 10 T N -0.149 114.414 114.554 0.016 0.000 2.840 10 T HA 0.411 4.775 4.350 0.024 0.000 0.317 10 T C -1.287 173.421 174.700 0.014 0.000 1.401 10 T CA -0.379 61.731 62.100 0.018 0.000 1.028 10 T CB 2.116 71.000 68.868 0.026 0.000 1.317 10 T HN 0.517 nan 8.240 nan 0.000 0.495 11 T N 2.567 117.128 114.554 0.011 0.000 2.907 11 T HA 0.805 5.169 4.350 0.024 0.000 0.292 11 T C -1.565 173.139 174.700 0.006 0.000 1.043 11 T CA -0.601 61.499 62.100 0.002 0.000 1.003 11 T CB 1.532 70.397 68.868 -0.004 0.000 1.084 11 T HN 0.644 nan 8.240 nan 0.000 0.483 12 L N 1.942 123.162 121.223 -0.006 0.000 2.493 12 L HA 0.519 4.873 4.340 0.024 0.000 0.265 12 L C -1.421 175.434 176.870 -0.025 0.000 0.954 12 L CA -0.512 54.332 54.840 0.006 0.000 0.844 12 L CB 2.011 44.093 42.059 0.039 0.000 1.302 12 L HN 0.493 nan 8.230 nan 0.000 0.405 13 D N 2.249 122.636 120.400 -0.021 0.000 2.341 13 D HA 0.609 5.264 4.640 0.024 0.000 0.245 13 D C -0.402 175.847 176.300 -0.085 0.000 1.106 13 D CA 0.457 54.424 54.000 -0.055 0.000 0.905 13 D CB 1.621 42.397 40.800 -0.041 0.000 1.202 13 D HN 0.665 nan 8.370 nan 0.000 0.426 14 S N 0.144 115.721 115.700 -0.205 0.000 2.588 14 S HA 0.430 4.914 4.470 0.024 0.000 0.269 14 S C -2.603 171.700 174.600 -0.496 0.000 1.157 14 S CA -1.027 56.884 58.200 -0.482 0.000 0.824 14 S CB 1.913 64.688 63.200 -0.708 0.000 1.126 14 S HN -0.015 nan 8.310 nan 0.000 0.464 15 P HA 0.162 nan 4.420 nan 0.000 0.228 15 P C 0.638 177.590 177.300 -0.580 0.000 1.151 15 P CA 0.747 63.543 63.100 -0.506 0.000 0.770 15 P CB -0.036 31.392 31.700 -0.453 0.000 0.786 16 L N -2.255 118.616 121.223 -0.586 0.000 2.700 16 L HA 0.362 4.717 4.340 0.024 0.000 0.234 16 L C 1.069 177.852 176.870 -0.145 0.000 1.156 16 L CA -0.147 54.483 54.840 -0.350 0.000 0.946 16 L CB -0.541 41.448 42.059 -0.116 0.000 1.216 16 L HN 0.079 nan 8.230 nan 0.000 0.493 17 G N 0.401 109.086 108.800 -0.192 0.000 2.610 17 G HA2 -0.187 3.787 3.960 0.024 0.000 0.304 17 G HA3 -0.187 3.787 3.960 0.024 0.000 0.304 17 G C -0.598 174.231 174.900 -0.119 0.000 1.309 17 G CA -0.878 44.156 45.100 -0.109 0.000 0.906 17 G HN 0.055 nan 8.290 nan 0.000 0.521 18 K N 0.028 120.383 120.400 -0.076 0.000 2.368 18 K HA 0.396 4.731 4.320 0.024 0.000 0.282 18 K C 0.157 176.687 176.600 -0.116 0.000 1.035 18 K CA 0.081 56.320 56.287 -0.080 0.000 0.973 18 K CB 0.459 32.933 32.500 -0.044 0.000 0.957 18 K HN 0.384 nan 8.250 nan 0.000 0.474 19 L N 2.752 123.887 121.223 -0.147 0.000 2.322 19 L HA 0.328 4.683 4.340 0.024 0.000 0.281 19 L C 0.133 176.943 176.870 -0.100 0.000 1.014 19 L CA -0.553 54.162 54.840 -0.209 0.000 0.815 19 L CB 1.494 43.407 42.059 -0.245 0.000 1.247 19 L HN 0.605 nan 8.230 nan 0.000 0.421 20 E N 3.561 123.714 120.200 -0.078 0.000 2.133 20 E HA 0.448 4.812 4.350 0.024 0.000 0.274 20 E C -1.538 175.057 176.600 -0.008 0.000 0.930 20 E CA -0.849 55.536 56.400 -0.024 0.000 0.770 20 E CB 1.341 31.040 29.700 -0.002 0.000 1.104 20 E HN 0.357 nan 8.360 nan 0.000 0.403 21 L N 3.352 124.581 121.223 0.010 0.000 2.309 21 L HA 0.365 4.719 4.340 0.024 0.000 0.282 21 L C -0.065 176.831 176.870 0.043 0.000 1.036 21 L CA -0.301 54.559 54.840 0.034 0.000 0.806 21 L CB 1.668 43.752 42.059 0.043 0.000 1.220 21 L HN 0.475 nan 8.230 nan 0.000 0.429 22 S N 0.530 116.269 115.700 0.065 0.000 2.526 22 S HA 1.009 5.493 4.470 0.024 0.000 0.293 22 S C -0.338 174.307 174.600 0.074 0.000 1.092 22 S CA -0.411 57.820 58.200 0.052 0.000 0.980 22 S CB 2.089 65.315 63.200 0.045 0.000 1.048 22 S HN 0.936 nan 8.310 nan 0.000 0.483 23 G N -0.269 108.534 108.800 0.004 0.000 2.623 23 G HA2 0.640 4.615 3.960 0.024 0.000 0.290 23 G HA3 0.640 4.615 3.960 0.024 0.000 0.290 23 G C -0.647 174.209 174.900 -0.072 0.000 1.437 23 G CA -0.185 44.929 45.100 0.024 0.000 0.798 23 G HN 1.664 nan 8.290 nan 0.000 0.488 24 C N -1.081 118.214 119.300 -0.008 0.000 3.119 24 C HA 0.824 5.298 4.460 0.024 0.000 0.359 24 C C 1.593 176.589 174.990 0.009 0.000 1.486 24 C CA 0.066 59.072 59.018 -0.020 0.000 1.556 24 C CB 1.281 29.019 27.740 -0.003 0.000 2.063 24 C HN 1.067 nan 8.230 nan 0.000 0.454 25 E N 0.206 120.394 120.200 -0.020 0.000 2.338 25 E HA -0.187 4.177 4.350 0.024 0.000 0.197 25 E C 1.599 178.166 176.600 -0.055 0.000 1.007 25 E CA 1.377 57.761 56.400 -0.027 0.000 0.849 25 E CB -0.244 29.439 29.700 -0.029 0.000 0.774 25 E HN 0.797 nan 8.360 nan 0.000 0.506 26 Q N 0.397 120.122 119.800 -0.125 0.000 2.398 26 Q HA 0.214 4.568 4.340 0.024 0.000 0.204 26 Q C 0.373 176.327 176.000 -0.077 0.000 0.932 26 Q CA 0.586 56.257 55.803 -0.219 0.000 0.916 26 Q CB 1.027 29.377 28.738 -0.648 0.000 1.024 26 Q HN 0.349 nan 8.270 nan 0.000 0.504 27 G N 0.149 108.987 108.800 0.064 0.000 2.340 27 G HA2 0.206 4.181 3.960 0.024 0.000 0.298 27 G HA3 0.206 4.181 3.960 0.024 0.000 0.298 27 G C -2.049 173.000 174.900 0.249 0.000 1.498 27 G CA -1.104 44.087 45.100 0.151 0.000 0.847 27 G HN 0.026 nan 8.290 nan 0.000 0.594 28 L N 1.035 122.354 121.223 0.161 0.000 2.540 28 L HA 0.333 4.687 4.340 0.024 0.000 0.276 28 L C 1.297 178.343 176.870 0.294 0.000 1.212 28 L CA 0.614 55.561 54.840 0.179 0.000 0.893 28 L CB 0.031 42.132 42.059 0.069 0.000 1.138 28 L HN 0.756 nan 8.230 nan 0.000 0.491 29 H N 2.905 122.070 119.070 0.158 0.000 2.368 29 H HA 0.297 4.868 4.556 0.025 0.000 0.311 29 H C -0.204 175.271 175.328 0.245 0.000 1.042 29 H CA 0.303 56.492 56.048 0.234 0.000 1.377 29 H CB 0.826 30.696 29.762 0.180 0.000 1.473 29 H HN 0.620 nan 8.280 nan 0.000 0.593 30 E N 0.798 121.175 120.200 0.295 0.000 2.340 30 E HA 0.439 4.803 4.350 0.024 0.000 0.273 30 E C -1.236 175.435 176.600 0.119 0.000 0.891 30 E CA -0.465 56.052 56.400 0.195 0.000 0.757 30 E CB 3.317 33.133 29.700 0.193 0.000 1.231 30 E HN 0.107 nan 8.360 nan 0.000 0.439 31 I N 3.283 123.907 120.570 0.090 0.000 2.410 31 I HA 0.414 4.598 4.170 0.024 0.000 0.286 31 I C -0.687 175.466 176.117 0.060 0.000 1.009 31 I CA -0.435 60.889 61.300 0.040 0.000 1.111 31 I CB 1.091 39.102 38.000 0.017 0.000 1.262 31 I HN 0.283 nan 8.210 nan 0.000 0.443 32 I N 5.516 126.099 120.570 0.021 0.000 2.474 32 I HA 0.372 4.556 4.170 0.024 0.000 0.294 32 I C -0.762 175.360 176.117 0.008 0.000 1.005 32 I CA -0.563 60.794 61.300 0.095 0.000 1.113 32 I CB 1.911 39.965 38.000 0.090 0.000 1.289 32 I HN 0.322 nan 8.210 nan 0.000 0.436 33 F N 5.776 125.741 119.950 0.025 0.000 2.413 33 F HA 0.257 4.798 4.527 0.023 0.000 0.359 33 F C 1.168 176.970 175.800 0.005 0.000 1.122 33 F CA -0.391 57.618 58.000 0.015 0.000 1.160 33 F CB 0.653 39.662 39.000 0.014 0.000 1.146 33 F HN 0.370 nan 8.300 nan 0.000 0.514 34 L N 3.625 124.904 121.223 0.093 0.000 2.610 34 L HA 0.163 4.517 4.340 0.024 0.000 0.232 34 L C 1.360 178.269 176.870 0.065 0.000 1.149 34 L CA 0.424 55.301 54.840 0.061 0.000 0.872 34 L CB -1.204 40.865 42.059 0.018 0.000 0.992 34 L HN 0.944 nan 8.230 nan 0.000 0.447 55 G N 0.452 109.283 108.800 0.051 0.000 3.039 55 G HA2 0.637 4.611 3.960 0.024 0.000 0.159 55 G HA3 0.637 4.611 3.960 0.024 0.000 0.159 55 G C -0.918 174.005 174.900 0.040 0.000 1.284 55 G CA 0.026 45.148 45.100 0.038 0.000 0.996 55 G HN -0.035 nan 8.290 nan 0.000 0.592 56 P HA 0.077 nan 4.420 nan 0.000 0.231 56 P C 0.398 177.715 177.300 0.027 0.000 1.168 56 P CA 0.386 63.501 63.100 0.024 0.000 0.779 56 P CB 0.210 31.918 31.700 0.013 0.000 0.844 57 E N 1.546 121.763 120.200 0.029 0.000 2.442 57 E HA -0.030 4.335 4.350 0.024 0.000 0.262 57 E C -1.536 175.088 176.600 0.040 0.000 1.004 57 E CA -1.219 55.199 56.400 0.029 0.000 0.928 57 E CB 0.304 30.021 29.700 0.028 0.000 0.937 57 E HN 0.001 nan 8.360 nan 0.000 0.446 58 P HA -0.156 nan 4.420 nan 0.000 0.215 58 P C 0.987 178.322 177.300 0.058 0.000 1.153 58 P CA 0.620 63.746 63.100 0.044 0.000 0.853 58 P CB 0.108 31.836 31.700 0.047 0.000 0.788 59 L N -1.739 119.519 121.223 0.058 0.000 2.131 59 L HA -0.100 4.255 4.340 0.024 0.000 0.210 59 L C 2.118 179.034 176.870 0.075 0.000 1.092 59 L CA 1.908 56.786 54.840 0.064 0.000 0.759 59 L CB -1.042 41.047 42.059 0.050 0.000 0.903 59 L HN -0.060 nan 8.230 nan 0.000 0.435 60 M N -1.807 117.837 119.600 0.074 0.000 2.236 60 M HA -0.097 4.397 4.480 0.024 0.000 0.266 60 M C 2.151 178.526 176.300 0.125 0.000 1.070 60 M CA 1.208 56.561 55.300 0.089 0.000 1.137 60 M CB -1.101 31.542 32.600 0.072 0.000 1.378 60 M HN 0.308 nan 8.290 nan 0.000 0.426 61 Q N 0.041 119.913 119.800 0.121 0.000 2.124 61 Q HA -0.095 4.260 4.340 0.024 0.000 0.202 61 Q C 2.187 178.317 176.000 0.217 0.000 0.977 61 Q CA 1.750 57.653 55.803 0.167 0.000 0.850 61 Q CB -0.217 28.595 28.738 0.123 0.000 0.901 61 Q HN 0.560 nan 8.270 nan 0.000 0.429 62 A N 0.325 123.236 122.820 0.153 0.000 1.898 62 A HA -0.148 4.187 4.320 0.024 0.000 0.216 62 A C 2.219 179.929 177.584 0.210 0.000 1.181 62 A CA 1.716 53.846 52.037 0.155 0.000 0.620 62 A CB -0.739 18.308 19.000 0.080 0.000 0.819 62 A HN 0.309 nan 8.150 nan 0.000 0.442 63 T N 0.442 115.097 114.554 0.168 0.000 2.746 63 T HA -0.026 4.338 4.350 0.024 0.000 0.267 63 T C 2.192 177.006 174.700 0.190 0.000 1.039 63 T CA 1.574 63.771 62.100 0.162 0.000 1.142 63 T CB -0.415 68.525 68.868 0.120 0.000 0.866 63 T HN 0.576 nan 8.240 nan 0.000 0.444 64 A N 0.202 123.155 122.820 0.223 0.000 1.930 64 A HA -0.052 4.283 4.320 0.024 0.000 0.217 64 A C 2.053 179.709 177.584 0.121 0.000 1.175 64 A CA 1.222 53.406 52.037 0.245 0.000 0.627 64 A CB -1.096 18.135 19.000 0.386 0.000 0.815 64 A HN 0.685 nan 8.150 nan 0.000 0.443 65 W N 0.527 121.868 121.300 0.067 0.000 2.355 65 W HA -0.152 4.524 4.660 0.026 0.000 0.309 65 W C 1.810 178.280 176.519 -0.082 0.000 1.206 65 W CA 1.945 59.272 57.345 -0.031 0.000 1.284 65 W CB -0.204 29.298 29.460 0.070 0.000 1.145 65 W HN 0.246 nan 8.180 nan 0.000 0.502 66 L N 0.575 122.017 121.223 0.365 0.000 2.093 66 L HA -0.229 4.126 4.340 0.024 0.000 0.208 66 L C 2.273 179.231 176.870 0.147 0.000 1.085 66 L CA 1.087 56.087 54.840 0.267 0.000 0.755 66 L CB -0.891 41.358 42.059 0.317 0.000 0.904 66 L HN 0.055 nan 8.230 nan 0.000 0.435 67 N N 0.126 118.902 118.700 0.127 0.000 2.188 67 N HA -0.108 4.646 4.740 0.024 0.000 0.184 67 N C 1.868 177.379 175.510 0.001 0.000 1.018 67 N CA 1.388 54.556 53.050 0.197 0.000 0.858 67 N CB -0.063 38.544 38.487 0.200 0.000 0.989 67 N HN 0.286 nan 8.380 nan 0.000 0.426 68 A N 0.299 122.887 122.820 -0.388 0.000 1.902 68 A HA -0.188 4.146 4.320 0.024 0.000 0.217 68 A C 2.119 179.394 177.584 -0.514 0.000 1.181 68 A CA 1.030 52.664 52.037 -0.672 0.000 0.623 68 A CB -1.020 16.969 19.000 -1.685 0.000 0.818 68 A HN 0.413 nan 8.150 nan 0.000 0.443 69 Y N -0.601 119.269 120.300 -0.716 0.000 2.151 69 Y HA -0.270 4.294 4.550 0.024 0.000 0.284 69 Y C 1.849 177.563 175.900 -0.310 0.000 1.166 69 Y CA 2.276 59.996 58.100 -0.633 0.000 1.163 69 Y CB -0.364 37.591 38.460 -0.841 0.000 0.974 69 Y HN 0.284 nan 8.280 nan 0.000 0.511 70 F N -1.739 118.105 119.950 -0.177 0.000 2.270 70 F HA 0.011 4.553 4.527 0.025 0.000 0.295 70 F C 1.935 177.493 175.800 -0.404 0.000 1.087 70 F CA 1.766 59.531 58.000 -0.391 0.000 1.365 70 F CB -0.418 38.198 39.000 -0.640 0.000 1.056 70 F HN 0.135 nan 8.300 nan 0.000 0.506 71 H N -2.790 116.365 119.070 0.142 0.000 3.058 71 H HA 0.223 4.793 4.556 0.024 0.000 0.258 71 H C 0.771 176.094 175.328 -0.008 0.000 1.015 71 H CA 0.139 56.236 56.048 0.080 0.000 1.210 71 H CB 0.672 30.476 29.762 0.071 0.000 1.481 71 H HN 0.106 nan 8.280 nan 0.000 0.492 72 Q N 1.356 121.143 119.800 -0.021 0.000 2.563 72 Q HA 0.147 4.502 4.340 0.024 0.000 0.367 72 Q C -2.163 173.704 176.000 -0.222 0.000 0.845 72 Q CA -1.704 54.049 55.803 -0.083 0.000 1.077 72 Q CB 0.945 29.662 28.738 -0.036 0.000 1.409 72 Q HN 0.182 nan 8.270 nan 0.000 0.396 73 P HA -0.212 nan 4.420 nan 0.000 0.220 73 P C 0.968 177.900 177.300 -0.612 0.000 1.148 73 P CA 1.100 63.874 63.100 -0.543 0.000 0.803 73 P CB 0.219 31.561 31.700 -0.596 0.000 0.782 74 E N 1.015 120.983 120.200 -0.385 0.000 2.209 74 E HA -0.148 4.216 4.350 0.024 0.000 0.196 74 E C 1.521 177.996 176.600 -0.208 0.000 0.993 74 E CA 1.635 57.860 56.400 -0.293 0.000 0.819 74 E CB -1.048 28.548 29.700 -0.173 0.000 0.745 74 E HN 0.226 nan 8.360 nan 0.000 0.477 75 A N 0.512 123.242 122.820 -0.150 0.000 2.308 75 A HA 0.233 4.567 4.320 0.024 0.000 0.217 75 A C 1.870 179.474 177.584 0.034 0.000 1.216 75 A CA -0.091 51.943 52.037 -0.006 0.000 0.864 75 A CB -0.344 18.744 19.000 0.146 0.000 0.902 75 A HN 0.188 nan 8.150 nan 0.000 0.499 76 I N 0.999 121.460 120.570 -0.182 0.000 2.248 76 I HA -0.247 3.938 4.170 0.024 0.000 0.248 76 I C 1.885 178.023 176.117 0.036 0.000 1.107 76 I CA 1.810 62.972 61.300 -0.229 0.000 1.373 76 I CB -0.187 37.569 38.000 -0.406 0.000 1.055 76 I HN 0.474 nan 8.210 nan 0.000 0.418 77 E N -0.124 120.108 120.200 0.053 0.000 2.409 77 E HA -0.202 4.163 4.350 0.024 0.000 0.198 77 E C 1.739 178.422 176.600 0.139 0.000 1.024 77 E CA 0.859 57.334 56.400 0.125 0.000 0.861 77 E CB -0.154 29.588 29.700 0.070 0.000 0.788 77 E HN 0.663 nan 8.360 nan 0.000 0.521 78 E N 0.062 120.349 120.200 0.145 0.000 2.299 78 E HA -0.002 4.362 4.350 0.024 0.000 0.193 78 E C -0.054 176.566 176.600 0.033 0.000 0.998 78 E CA 0.131 56.567 56.400 0.060 0.000 0.851 78 E CB 0.125 29.818 29.700 -0.012 0.000 0.795 78 E HN 0.112 nan 8.360 nan 0.000 0.492 79 F N 1.903 121.886 119.950 0.055 0.000 2.427 79 F HA 0.191 4.732 4.527 0.023 0.000 0.352 79 F C -1.894 174.052 175.800 0.243 0.000 1.100 79 F CA -2.780 55.294 58.000 0.125 0.000 1.191 79 F CB 0.489 39.535 39.000 0.076 0.000 1.128 79 F HN -0.197 nan 8.300 nan 0.000 0.533 80 P HA 0.016 nan 4.420 nan 0.000 0.265 80 P C -0.734 176.719 177.300 0.257 0.000 1.193 80 P CA -0.089 63.133 63.100 0.204 0.000 0.765 80 P CB 0.494 32.261 31.700 0.111 0.000 0.823 81 V N 6.295 126.276 119.914 0.112 0.000 2.488 81 V HA 0.193 4.327 4.120 0.024 0.000 0.277 81 V C -1.536 174.513 176.094 -0.074 0.000 1.046 81 V CA -1.381 60.875 62.300 -0.074 0.000 0.986 81 V CB 0.351 32.078 31.823 -0.159 0.000 0.989 81 V HN 0.614 nan 8.190 nan 0.000 0.475 82 P HA 0.210 nan 4.420 nan 0.000 0.269 82 P C -0.279 176.966 177.300 -0.091 0.000 1.215 82 P CA -0.178 62.890 63.100 -0.053 0.000 0.780 82 P CB 0.656 32.334 31.700 -0.036 0.000 0.898 83 A N 2.949 125.739 122.820 -0.051 0.000 2.483 83 A HA 0.360 4.694 4.320 0.024 0.000 0.238 83 A C 0.128 177.685 177.584 -0.046 0.000 1.070 83 A CA -0.142 51.865 52.037 -0.050 0.000 0.770 83 A CB -0.431 18.563 19.000 -0.010 0.000 1.008 83 A HN 0.529 nan 8.150 nan 0.000 0.497 84 L N 1.591 122.767 121.223 -0.078 0.000 2.346 84 L HA 0.417 4.771 4.340 0.024 0.000 0.276 84 L C 0.738 177.676 176.870 0.113 0.000 1.006 84 L CA -0.349 54.414 54.840 -0.128 0.000 0.817 84 L CB 1.661 43.303 42.059 -0.695 0.000 1.272 84 L HN 0.986 nan 8.230 nan 0.000 0.421 85 H N 1.491 120.584 119.070 0.038 0.000 3.230 85 H HA 0.086 4.655 4.556 0.023 0.000 0.259 85 H C 0.174 175.251 175.328 -0.418 0.000 1.195 85 H CA -0.397 55.632 56.048 -0.032 0.000 1.112 85 H CB 0.782 30.595 29.762 0.084 0.000 1.638 85 H HN 0.632 nan 8.280 nan 0.000 0.624 86 H N 2.532 121.373 119.070 -0.383 0.000 3.016 86 H HA -0.037 4.533 4.556 0.023 0.000 0.345 86 H C -1.770 173.355 175.328 -0.340 0.000 1.066 86 H CA -0.637 55.157 56.048 -0.425 0.000 1.390 86 H CB 1.461 31.201 29.762 -0.036 0.000 1.344 86 H HN 0.168 nan 8.280 nan 0.000 0.605 87 P HA -0.170 nan 4.420 nan 0.000 0.219 87 P C 1.641 178.823 177.300 -0.197 0.000 1.146 87 P CA 0.713 63.593 63.100 -0.368 0.000 0.808 87 P CB 0.180 31.653 31.700 -0.379 0.000 0.779 88 V N -1.740 118.135 119.914 -0.064 0.000 2.720 88 V HA -0.183 3.952 4.120 0.024 0.000 0.256 88 V C 1.374 177.094 176.094 -0.624 0.000 1.082 88 V CA 1.676 63.746 62.300 -0.384 0.000 1.101 88 V CB -1.023 30.463 31.823 -0.563 0.000 0.693 88 V HN -0.012 nan 8.190 nan 0.000 0.479 89 F N -0.670 119.194 119.950 -0.144 0.000 2.749 89 F HA 0.190 4.730 4.527 0.021 0.000 0.300 89 F C 2.222 177.942 175.800 -0.133 0.000 1.103 89 F CA 0.225 58.110 58.000 -0.192 0.000 1.342 89 F CB -0.189 38.817 39.000 0.009 0.000 1.098 89 F HN 0.178 nan 8.300 nan 0.000 0.586 90 Q N -0.430 119.346 119.800 -0.040 0.000 2.389 90 Q HA 0.030 4.384 4.340 0.024 0.000 0.204 90 Q C 0.254 176.229 176.000 -0.042 0.000 0.944 90 Q CA 0.663 56.444 55.803 -0.037 0.000 0.908 90 Q CB 0.302 28.958 28.738 -0.137 0.000 1.002 90 Q HN 0.233 nan 8.270 nan 0.000 0.493 91 Q N 0.251 119.985 119.800 -0.109 0.000 2.397 91 Q HA 0.223 4.578 4.340 0.024 0.000 0.275 91 Q C -1.264 174.645 176.000 -0.152 0.000 1.090 91 Q CA -0.361 55.384 55.803 -0.096 0.000 0.809 91 Q CB 1.960 30.645 28.738 -0.087 0.000 1.362 91 Q HN 0.129 nan 8.270 nan 0.000 0.431 92 E N 1.309 121.448 120.200 -0.101 0.000 2.417 92 E HA 0.218 4.583 4.350 0.024 0.000 0.261 92 E C -0.802 175.733 176.600 -0.108 0.000 1.000 92 E CA 0.282 56.617 56.400 -0.109 0.000 0.919 92 E CB 0.459 30.140 29.700 -0.031 0.000 0.955 92 E HN 0.645 nan 8.360 nan 0.000 0.455 93 S N 3.110 118.728 115.700 -0.136 0.000 2.595 93 S HA 0.127 4.611 4.470 0.024 0.000 0.270 93 S C -0.013 174.564 174.600 -0.039 0.000 1.145 93 S CA -0.848 57.310 58.200 -0.070 0.000 0.825 93 S CB 0.357 63.498 63.200 -0.099 0.000 1.107 93 S HN 0.557 nan 8.310 nan 0.000 0.461 94 F N 1.922 121.816 119.950 -0.093 0.000 2.171 94 F HA 0.029 4.566 4.527 0.017 0.000 0.300 94 F C 2.298 178.044 175.800 -0.090 0.000 1.090 94 F CA 2.402 60.361 58.000 -0.068 0.000 1.293 94 F CB -0.737 38.236 39.000 -0.045 0.000 1.013 94 F HN 0.727 nan 8.300 nan 0.000 0.486 95 T N 0.509 114.996 114.554 -0.112 0.000 2.746 95 T HA -0.209 4.155 4.350 0.024 0.000 0.267 95 T C 2.071 176.563 174.700 -0.347 0.000 1.039 95 T CA 1.600 63.561 62.100 -0.232 0.000 1.142 95 T CB -0.334 68.441 68.868 -0.155 0.000 0.866 95 T HN 0.269 nan 8.240 nan 0.000 0.444 96 R N 0.608 120.880 120.500 -0.380 0.000 2.081 96 R HA -0.095 4.260 4.340 0.024 0.000 0.235 96 R C 2.564 178.601 176.300 -0.437 0.000 1.131 96 R CA 1.163 56.938 56.100 -0.541 0.000 0.960 96 R CB -0.097 29.777 30.300 -0.710 0.000 0.856 96 R HN 0.263 nan 8.270 nan 0.000 0.436 97 Q N 0.058 119.665 119.800 -0.321 0.000 2.084 97 Q HA -0.131 4.223 4.340 0.024 0.000 0.202 97 Q C 2.223 178.110 176.000 -0.189 0.000 0.978 97 Q CA 1.503 57.208 55.803 -0.164 0.000 0.844 97 Q CB -0.283 28.369 28.738 -0.143 0.000 0.898 97 Q HN 0.260 nan 8.270 nan 0.000 0.426 98 V N 1.361 121.028 119.914 -0.412 0.000 2.255 98 V HA -0.285 3.849 4.120 0.024 0.000 0.247 98 V C 2.469 178.505 176.094 -0.097 0.000 1.051 98 V CA 1.738 63.846 62.300 -0.319 0.000 1.018 98 V CB -0.707 30.874 31.823 -0.404 0.000 0.641 98 V HN 0.266 nan 8.190 nan 0.000 0.445 99 L N -2.066 119.119 121.223 -0.064 0.000 2.027 99 L HA -0.149 4.206 4.340 0.024 0.000 0.206 99 L C 2.542 179.564 176.870 0.252 0.000 1.074 99 L CA 1.603 56.499 54.840 0.093 0.000 0.745 99 L CB -0.671 41.467 42.059 0.132 0.000 0.898 99 L HN 0.377 nan 8.230 nan 0.000 0.433 100 W N 1.070 122.415 121.300 0.076 0.000 2.335 100 W HA -0.162 4.506 4.660 0.012 0.000 0.311 100 W C 2.668 179.182 176.519 -0.008 0.000 1.213 100 W CA 0.825 58.192 57.345 0.036 0.000 1.274 100 W CB -0.572 28.914 29.460 0.043 0.000 1.148 100 W HN 0.036 nan 8.180 nan 0.000 0.498 101 K N -0.201 120.329 120.400 0.217 0.000 2.097 101 K HA -0.127 4.207 4.320 0.024 0.000 0.205 101 K C 1.929 178.569 176.600 0.067 0.000 1.050 101 K CA 0.801 57.154 56.287 0.109 0.000 0.938 101 K CB -1.133 31.408 32.500 0.068 0.000 0.718 101 K HN 0.153 nan 8.250 nan 0.000 0.442 102 L N 1.542 122.800 121.223 0.058 0.000 2.017 102 L HA -0.157 4.197 4.340 0.024 0.000 0.208 102 L C 2.190 179.080 176.870 0.033 0.000 1.073 102 L CA 1.381 56.240 54.840 0.031 0.000 0.745 102 L CB -0.834 41.236 42.059 0.019 0.000 0.894 102 L HN 0.062 nan 8.230 nan 0.000 0.432 103 L N 0.191 121.444 121.223 0.050 0.000 2.012 103 L HA -0.248 4.106 4.340 0.024 0.000 0.210 103 L C 2.606 179.485 176.870 0.014 0.000 1.073 103 L CA 2.525 57.377 54.840 0.020 0.000 0.748 103 L CB -0.951 41.112 42.059 0.006 0.000 0.891 103 L HN 0.527 nan 8.230 nan 0.000 0.431 104 K N -1.591 118.818 120.400 0.013 0.000 2.103 104 K HA -0.076 4.258 4.320 0.024 0.000 0.204 104 K C 1.572 178.185 176.600 0.022 0.000 1.052 104 K CA 1.764 58.049 56.287 -0.003 0.000 0.945 104 K CB 0.057 32.543 32.500 -0.023 0.000 0.722 104 K HN 0.308 nan 8.250 nan 0.000 0.443 105 V N 0.572 120.504 119.914 0.031 0.000 2.922 105 V HA 0.066 4.200 4.120 0.024 0.000 0.242 105 V C 0.411 176.530 176.094 0.041 0.000 1.094 105 V CA 0.114 62.434 62.300 0.034 0.000 1.106 105 V CB 1.342 33.184 31.823 0.032 0.000 0.799 105 V HN 0.006 nan 8.190 nan 0.000 0.474 106 V N 3.053 122.989 119.914 0.037 0.000 2.348 106 V HA 0.378 4.512 4.120 0.024 0.000 0.270 106 V C 0.092 176.222 176.094 0.059 0.000 1.037 106 V CA -0.680 61.637 62.300 0.029 0.000 0.872 106 V CB 0.867 32.682 31.823 -0.012 0.000 1.002 106 V HN 0.237 nan 8.190 nan 0.000 0.464 107 K N 2.687 123.139 120.400 0.087 0.000 2.109 107 K HA 0.443 4.777 4.320 0.024 0.000 0.243 107 K C -0.226 176.495 176.600 0.202 0.000 1.006 107 K CA -1.081 55.301 56.287 0.158 0.000 0.917 107 K CB 1.041 33.631 32.500 0.149 0.000 1.081 107 K HN 0.453 nan 8.250 nan 0.000 0.468 108 F N 0.952 120.976 119.950 0.122 0.000 2.612 108 F HA 0.101 4.642 4.527 0.023 0.000 0.389 108 F C 1.351 177.194 175.800 0.071 0.000 1.055 108 F CA 2.031 60.105 58.000 0.123 0.000 1.232 108 F CB -0.187 38.866 39.000 0.088 0.000 1.044 108 F HN 0.818 nan 8.300 nan 0.000 0.560 109 G N 3.472 112.236 108.800 -0.060 0.000 2.176 109 G HA2 -0.246 3.728 3.960 0.024 0.000 0.253 109 G HA3 -0.246 3.728 3.960 0.024 0.000 0.253 109 G C -0.001 174.993 174.900 0.156 0.000 0.979 109 G CA 0.170 45.304 45.100 0.057 0.000 0.641 109 G HN 0.648 nan 8.290 nan 0.000 0.530 110 E N -0.582 119.670 120.200 0.087 0.000 2.249 110 E HA 0.696 5.060 4.350 0.024 0.000 0.263 110 E C 0.179 176.727 176.600 -0.087 0.000 0.950 110 E CA -0.507 55.939 56.400 0.077 0.000 0.827 110 E CB 2.719 32.452 29.700 0.055 0.000 1.220 110 E HN 0.787 nan 8.360 nan 0.000 0.411 111 V N -1.097 118.744 119.914 -0.121 0.000 3.074 111 V HA 0.746 4.880 4.120 0.024 0.000 0.314 111 V C -0.662 175.364 176.094 -0.114 0.000 1.117 111 V CA -0.833 61.331 62.300 -0.227 0.000 1.014 111 V CB 1.833 33.413 31.823 -0.404 0.000 1.057 111 V HN 0.745 nan 8.190 nan 0.000 0.438 112 I N 1.584 122.068 120.570 -0.144 0.000 2.865 112 I HA 0.686 4.870 4.170 0.024 0.000 0.302 112 I C 0.192 176.195 176.117 -0.190 0.000 1.140 112 I CA -0.351 60.894 61.300 -0.093 0.000 1.021 112 I CB 2.577 40.556 38.000 -0.035 0.000 1.233 112 I HN 1.134 nan 8.210 nan 0.000 0.427 113 S N 4.004 119.579 115.700 -0.207 0.000 2.617 113 S HA 0.269 4.753 4.470 0.024 0.000 0.269 113 S C 0.805 175.285 174.600 -0.199 0.000 1.292 113 S CA -0.207 57.816 58.200 -0.296 0.000 1.010 113 S CB 0.807 63.763 63.200 -0.406 0.000 0.944 113 S HN 0.630 nan 8.310 nan 0.000 0.536 114 Y N 1.213 121.482 120.300 -0.051 0.000 2.151 114 Y HA -0.184 4.380 4.550 0.022 0.000 0.284 114 Y C 3.188 179.105 175.900 0.028 0.000 1.166 114 Y CA 1.807 59.907 58.100 -0.001 0.000 1.163 114 Y CB -0.669 37.795 38.460 0.008 0.000 0.974 114 Y HN 0.772 nan 8.280 nan 0.000 0.511 115 S N -0.809 114.981 115.700 0.149 0.000 2.356 115 S HA -0.218 4.267 4.470 0.024 0.000 0.223 115 S C 1.657 176.397 174.600 0.234 0.000 1.032 115 S CA 1.548 59.839 58.200 0.152 0.000 1.005 115 S CB -0.489 62.770 63.200 0.098 0.000 0.867 115 S HN 0.602 nan 8.310 nan 0.000 0.449 116 H N -0.348 118.763 119.070 0.069 0.000 2.423 116 H HA -0.009 4.561 4.556 0.024 0.000 0.297 116 H C 2.069 177.433 175.328 0.059 0.000 1.075 116 H CA 1.101 57.181 56.048 0.052 0.000 1.342 116 H CB -0.039 29.739 29.762 0.027 0.000 1.395 116 H HN 0.283 nan 8.280 nan 0.000 0.530 117 L N 1.139 122.468 121.223 0.176 0.000 2.093 117 L HA -0.024 4.330 4.340 0.024 0.000 0.208 117 L C 2.471 179.428 176.870 0.145 0.000 1.085 117 L CA 1.507 56.418 54.840 0.118 0.000 0.755 117 L CB -0.764 41.341 42.059 0.076 0.000 0.904 117 L HN 0.171 nan 8.230 nan 0.000 0.435 118 A N -0.265 122.685 122.820 0.216 0.000 1.883 118 A HA -0.167 4.167 4.320 0.024 0.000 0.217 118 A C 2.466 180.222 177.584 0.288 0.000 1.186 118 A CA 2.067 54.301 52.037 0.328 0.000 0.624 118 A CB -1.205 17.971 19.000 0.294 0.000 0.822 118 A HN 0.572 nan 8.150 nan 0.000 0.444 119 A N -0.623 122.316 122.820 0.197 0.000 1.877 119 A HA -0.020 4.314 4.320 0.024 0.000 0.216 119 A C 2.114 179.774 177.584 0.127 0.000 1.186 119 A CA 1.712 53.837 52.037 0.147 0.000 0.620 119 A CB -0.693 18.367 19.000 0.100 0.000 0.822 119 A HN 0.727 nan 8.150 nan 0.000 0.443 120 L N 0.000 121.288 121.223 0.108 0.000 2.043 120 L HA -0.143 4.212 4.340 0.024 0.000 0.212 120 L C 2.450 179.368 176.870 0.080 0.000 1.075 120 L CA 2.322 57.209 54.840 0.079 0.000 0.752 120 L CB -0.699 41.399 42.059 0.065 0.000 0.891 120 L HN 0.340 nan 8.230 nan 0.000 0.432 121 A N -1.517 121.350 122.820 0.079 0.000 2.235 121 A HA 0.389 4.723 4.320 0.024 0.000 0.208 121 A C 1.697 179.407 177.584 0.209 0.000 1.172 121 A CA 0.764 52.809 52.037 0.013 0.000 0.786 121 A CB -0.841 17.933 19.000 -0.377 0.000 0.804 121 A HN 0.943 nan 8.150 nan 0.000 0.479 122 G N -1.218 107.733 108.800 0.251 0.000 2.163 122 G HA2 -0.192 3.783 3.960 0.024 0.000 0.213 122 G HA3 -0.192 3.783 3.960 0.024 0.000 0.213 122 G C -0.158 174.868 174.900 0.210 0.000 0.991 122 G CA 0.170 45.402 45.100 0.220 0.000 0.653 122 G HN 0.660 nan 8.290 nan 0.000 0.518 123 N N 0.788 119.649 118.700 0.269 0.000 2.707 123 N HA 0.449 5.203 4.740 0.024 0.000 0.249 123 N C -2.956 172.592 175.510 0.064 0.000 1.299 123 N CA -1.424 51.652 53.050 0.044 0.000 0.769 123 N CB 1.735 40.018 38.487 -0.340 0.000 1.236 123 N HN 0.028 nan 8.380 nan 0.000 0.524 124 P HA 0.125 nan 4.420 nan 0.000 0.266 124 P C 0.218 177.545 177.300 0.045 0.000 1.195 124 P CA 0.653 63.797 63.100 0.074 0.000 0.768 124 P CB 0.763 32.495 31.700 0.054 0.000 0.838 125 A N 2.623 125.484 122.820 0.069 0.000 3.553 125 A HA -0.197 4.138 4.320 0.024 0.000 0.261 125 A C 1.175 178.772 177.584 0.022 0.000 1.096 125 A CA 0.940 53.005 52.037 0.046 0.000 1.308 125 A CB -2.574 16.438 19.000 0.021 0.000 1.084 125 A HN 0.676 nan 8.150 nan 0.000 0.914 126 A N 0.945 123.772 122.820 0.012 0.000 3.074 126 A HA 0.495 4.829 4.320 0.024 0.000 0.251 126 A C 1.674 179.287 177.584 0.048 0.000 1.695 126 A CA 1.450 53.465 52.037 -0.037 0.000 1.343 126 A CB -1.339 17.530 19.000 -0.217 0.000 1.078 126 A HN 1.728 nan 8.150 nan 0.000 0.644 127 T N -1.896 112.686 114.554 0.047 0.000 2.708 127 T HA -0.167 4.197 4.350 0.024 0.000 0.266 127 T C 1.911 176.592 174.700 -0.031 0.000 1.037 127 T CA 1.636 63.766 62.100 0.050 0.000 1.146 127 T CB -0.443 68.448 68.868 0.037 0.000 0.865 127 T HN 0.664 nan 8.240 nan 0.000 0.435 128 A N 1.922 124.710 122.820 -0.052 0.000 1.933 128 A HA 0.359 4.693 4.320 0.024 0.000 0.218 128 A C 2.851 180.409 177.584 -0.043 0.000 1.175 128 A CA 1.910 53.898 52.037 -0.081 0.000 0.628 128 A CB -1.411 17.548 19.000 -0.068 0.000 0.814 128 A HN 0.817 nan 8.150 nan 0.000 0.444 129 A N -0.538 122.279 122.820 -0.005 0.000 1.933 129 A HA -0.002 4.332 4.320 0.024 0.000 0.218 129 A C 2.214 179.908 177.584 0.184 0.000 1.175 129 A CA 1.740 53.813 52.037 0.060 0.000 0.628 129 A CB -0.897 18.093 19.000 -0.016 0.000 0.814 129 A HN 0.374 nan 8.150 nan 0.000 0.444 130 V N 0.118 120.167 119.914 0.226 0.000 2.343 130 V HA -0.302 3.833 4.120 0.024 0.000 0.247 130 V C 2.471 178.613 176.094 0.080 0.000 1.051 130 V CA 2.452 64.876 62.300 0.207 0.000 1.036 130 V CB -0.671 31.303 31.823 0.251 0.000 0.654 130 V HN 0.569 nan 8.190 nan 0.000 0.451 131 K N -0.358 120.009 120.400 -0.055 0.000 2.057 131 K HA -0.159 4.176 4.320 0.024 0.000 0.207 131 K C 2.228 178.788 176.600 -0.067 0.000 1.049 131 K CA 1.933 58.124 56.287 -0.158 0.000 0.931 131 K CB -0.511 31.786 32.500 -0.338 0.000 0.714 131 K HN 0.460 nan 8.250 nan 0.000 0.440 132 T N 1.116 115.641 114.554 -0.047 0.000 2.684 132 T HA -0.181 4.183 4.350 0.024 0.000 0.267 132 T C 1.998 176.681 174.700 -0.029 0.000 1.036 132 T CA 1.447 63.526 62.100 -0.036 0.000 1.148 132 T CB -0.337 68.517 68.868 -0.025 0.000 0.863 132 T HN 0.348 nan 8.240 nan 0.000 0.436 133 A N 1.416 124.235 122.820 -0.002 0.000 1.883 133 A HA -0.058 4.277 4.320 0.024 0.000 0.217 133 A C 2.324 179.873 177.584 -0.057 0.000 1.186 133 A CA 1.427 53.441 52.037 -0.038 0.000 0.624 133 A CB -0.976 17.998 19.000 -0.043 0.000 0.822 133 A HN 0.493 nan 8.150 nan 0.000 0.444 134 L N 0.458 121.672 121.223 -0.015 0.000 2.083 134 L HA -0.196 4.158 4.340 0.024 0.000 0.209 134 L C 2.990 179.831 176.870 -0.048 0.000 1.083 134 L CA 1.590 56.428 54.840 -0.003 0.000 0.752 134 L CB -0.580 41.531 42.059 0.087 0.000 0.899 134 L HN 0.642 nan 8.230 nan 0.000 0.433 135 S N -0.097 115.568 115.700 -0.059 0.000 2.419 135 S HA -0.110 4.374 4.470 0.024 0.000 0.233 135 S C 1.882 176.422 174.600 -0.100 0.000 1.016 135 S CA 0.985 59.131 58.200 -0.091 0.000 0.974 135 S CB -0.725 62.428 63.200 -0.077 0.000 0.786 135 S HN 0.430 nan 8.310 nan 0.000 0.492 136 G N 1.379 110.119 108.800 -0.101 0.000 2.920 136 G HA2 0.038 4.012 3.960 0.024 0.000 0.208 136 G HA3 0.038 4.012 3.960 0.024 0.000 0.208 136 G C 0.398 175.193 174.900 -0.176 0.000 1.159 136 G CA -0.380 44.642 45.100 -0.130 0.000 0.784 136 G HN 0.538 nan 8.290 nan 0.000 0.535 137 N N 1.648 120.267 118.700 -0.134 0.000 2.414 137 N HA 0.067 4.821 4.740 0.024 0.000 0.268 137 N C -1.004 174.441 175.510 -0.109 0.000 1.286 137 N CA -1.580 51.405 53.050 -0.108 0.000 0.896 137 N CB 1.578 40.044 38.487 -0.034 0.000 1.093 137 N HN 0.024 nan 8.380 nan 0.000 0.480 138 P HA 0.022 nan 4.420 nan 0.000 0.251 138 P C -0.157 177.161 177.300 0.030 0.000 1.223 138 P CA 0.431 63.451 63.100 -0.132 0.000 0.796 138 P CB 0.258 31.711 31.700 -0.411 0.000 1.068 139 V N -2.658 117.297 119.914 0.068 0.000 2.468 139 V HA 0.416 4.550 4.120 0.024 0.000 0.256 139 V C -2.840 173.298 176.094 0.073 0.000 0.998 139 V CA -2.706 59.638 62.300 0.074 0.000 1.114 139 V CB 0.572 32.427 31.823 0.054 0.000 1.378 139 V HN -0.123 nan 8.190 nan 0.000 0.573 140 P HA 0.340 nan 4.420 nan 0.000 0.270 140 P C 1.282 178.694 177.300 0.187 0.000 1.227 140 P CA 0.456 63.671 63.100 0.193 0.000 0.788 140 P CB 1.595 33.461 31.700 0.277 0.000 0.926 141 I N -2.887 117.823 120.570 0.235 0.000 4.608 141 I HA -0.422 3.762 4.170 0.024 0.000 0.051 141 I C 1.886 178.029 176.117 0.043 0.000 0.619 141 I CA 1.687 63.045 61.300 0.096 0.000 0.844 141 I CB -1.750 36.190 38.000 -0.099 0.000 0.772 141 I HN 0.292 nan 8.210 nan 0.000 0.161 142 L N 1.756 122.911 121.223 -0.113 0.000 1.989 142 L HA 0.081 4.435 4.340 0.024 0.000 0.211 142 L C 1.166 177.858 176.870 -0.297 0.000 1.071 142 L CA 2.083 56.612 54.840 -0.517 0.000 0.749 142 L CB -0.161 41.548 42.059 -0.584 0.000 0.890 142 L HN 0.256 nan 8.230 nan 0.000 0.431 143 I N 2.598 123.100 120.570 -0.113 0.000 2.301 143 I HA 0.182 4.367 4.170 0.024 0.000 0.292 143 I C -1.927 174.219 176.117 0.049 0.000 1.046 143 I CA -1.505 59.783 61.300 -0.019 0.000 1.282 143 I CB 0.772 38.798 38.000 0.043 0.000 1.409 143 I HN 0.169 nan 8.210 nan 0.000 0.484 144 P HA 0.133 nan 4.420 nan 0.000 0.225 144 P C 0.631 177.849 177.300 -0.137 0.000 1.813 144 P CA -0.115 62.951 63.100 -0.056 0.000 1.013 144 P CB 0.737 32.334 31.700 -0.172 0.000 1.961 145 A N 2.624 125.497 122.820 0.089 0.000 2.024 145 A HA -0.209 4.125 4.320 0.024 0.000 0.220 145 A C 1.975 179.676 177.584 0.195 0.000 1.164 145 A CA 1.275 53.391 52.037 0.132 0.000 0.643 145 A CB -1.520 17.580 19.000 0.167 0.000 0.806 145 A HN 0.580 nan 8.150 nan 0.000 0.451 146 H N -0.822 118.398 119.070 0.251 0.000 2.543 146 H HA 0.024 4.594 4.556 0.025 0.000 0.286 146 H C 1.347 176.634 175.328 -0.069 0.000 1.037 146 H CA 1.233 57.310 56.048 0.047 0.000 1.250 146 H CB -0.316 29.404 29.762 -0.069 0.000 1.373 146 H HN 0.532 nan 8.280 nan 0.000 0.580 147 R N 0.952 121.170 120.500 -0.470 0.000 2.317 147 R HA 0.226 4.580 4.340 0.024 0.000 0.208 147 R C -0.140 175.991 176.300 -0.282 0.000 0.914 147 R CA -0.043 55.828 56.100 -0.381 0.000 1.060 147 R CB 0.928 30.995 30.300 -0.389 0.000 1.015 147 R HN 0.042 nan 8.270 nan 0.000 0.498 148 V N 2.639 122.404 119.914 -0.248 0.000 2.333 148 V HA 0.242 4.376 4.120 0.024 0.000 0.274 148 V C 0.316 176.063 176.094 -0.579 0.000 1.028 148 V CA -0.786 61.297 62.300 -0.362 0.000 0.851 148 V CB 1.124 32.786 31.823 -0.268 0.000 1.000 148 V HN -0.056 nan 8.190 nan 0.000 0.456 149 V N 2.719 122.262 119.914 -0.618 0.000 3.103 149 V HA 0.585 4.719 4.120 0.024 0.000 0.318 149 V C 0.842 176.590 176.094 -0.577 0.000 1.114 149 V CA -0.558 61.446 62.300 -0.493 0.000 1.020 149 V CB 1.998 33.665 31.823 -0.261 0.000 1.085 149 V HN 0.593 nan 8.190 nan 0.000 0.446 150 Q N 1.333 121.042 119.800 -0.151 0.000 2.083 150 Q HA 0.387 4.742 4.340 0.024 0.000 0.198 150 Q C 0.733 176.726 176.000 -0.012 0.000 0.969 150 Q CA 1.844 57.704 55.803 0.095 0.000 0.838 150 Q CB -0.225 28.625 28.738 0.188 0.000 0.900 150 Q HN 1.363 nan 8.270 nan 0.000 0.436 151 G N -1.539 107.228 108.800 -0.054 0.000 2.428 151 G HA2 0.081 4.055 3.960 0.024 0.000 0.304 151 G HA3 0.081 4.055 3.960 0.024 0.000 0.304 151 G C -0.798 174.078 174.900 -0.041 0.000 1.303 151 G CA -0.094 44.971 45.100 -0.060 0.000 0.825 151 G HN 0.031 nan 8.290 nan 0.000 0.484 152 D N -1.084 119.303 120.400 -0.022 0.000 2.158 152 D HA -0.058 4.597 4.640 0.024 0.000 0.197 152 D C 1.786 178.094 176.300 0.014 0.000 0.995 152 D CA 1.334 55.336 54.000 0.003 0.000 0.846 152 D CB 0.045 40.852 40.800 0.011 0.000 0.941 152 D HN 0.182 nan 8.370 nan 0.000 0.456 153 L N -0.624 120.604 121.223 0.009 0.000 3.168 153 L HA 0.315 4.669 4.340 0.024 0.000 0.277 153 L C -0.481 176.397 176.870 0.013 0.000 1.245 153 L CA -0.307 54.541 54.840 0.014 0.000 1.035 153 L CB 0.684 42.751 42.059 0.013 0.000 1.399 153 L HN -0.082 nan 8.230 nan 0.000 0.580 154 D N -0.215 120.190 120.400 0.008 0.000 2.479 154 D HA 0.062 4.717 4.640 0.024 0.000 0.246 154 D C 0.377 176.680 176.300 0.005 0.000 1.336 154 D CA -0.176 53.833 54.000 0.016 0.000 0.967 154 D CB 2.377 43.195 40.800 0.029 0.000 1.275 154 D HN -0.199 nan 8.370 nan 0.000 0.577 155 V N 3.472 123.389 119.914 0.004 0.000 2.913 155 V HA 0.191 4.325 4.120 0.024 0.000 0.260 155 V C 1.354 177.454 176.094 0.010 0.000 1.098 155 V CA 2.129 64.417 62.300 -0.020 0.000 1.121 155 V CB -1.009 30.802 31.823 -0.019 0.000 0.714 155 V HN 0.915 nan 8.190 nan 0.000 0.487 156 G N -0.811 108.037 108.800 0.080 0.000 2.512 156 G HA2 0.000 3.975 3.960 0.024 0.000 0.240 156 G HA3 0.000 3.975 3.960 0.024 0.000 0.240 156 G C 0.263 175.282 174.900 0.199 0.000 1.246 156 G CA -0.265 44.958 45.100 0.205 0.000 0.919 156 G HN 1.375 nan 8.290 nan 0.000 0.577 157 G N -2.189 106.790 108.800 0.299 0.000 2.735 157 G HA2 0.821 4.795 3.960 0.024 0.000 0.301 157 G HA3 0.821 4.795 3.960 0.024 0.000 0.301 157 G C -1.575 173.522 174.900 0.329 0.000 1.279 157 G CA 0.030 45.266 45.100 0.226 0.000 1.019 157 G HN 1.628 nan 8.290 nan 0.000 0.497 158 Y N -1.040 119.296 120.300 0.060 0.000 2.620 158 Y HA 0.324 4.888 4.550 0.023 0.000 0.331 158 Y C -1.042 174.860 175.900 0.003 0.000 1.173 158 Y CA -0.959 57.166 58.100 0.041 0.000 1.076 158 Y CB 1.790 40.271 38.460 0.035 0.000 1.336 158 Y HN 0.417 nan 8.280 nan 0.000 0.459 159 E N 2.077 122.033 120.200 -0.406 0.000 2.257 159 E HA 0.412 4.777 4.350 0.024 0.000 0.278 159 E C 0.778 177.265 176.600 -0.188 0.000 1.049 159 E CA 1.017 57.251 56.400 -0.276 0.000 0.876 159 E CB 0.734 30.238 29.700 -0.325 0.000 1.035 159 E HN 0.927 nan 8.360 nan 0.000 0.419 160 G N 2.520 111.278 108.800 -0.071 0.000 2.157 160 G HA2 -0.143 3.831 3.960 0.024 0.000 0.248 160 G HA3 -0.143 3.831 3.960 0.024 0.000 0.248 160 G C 0.583 175.504 174.900 0.036 0.000 0.979 160 G CA 0.231 45.313 45.100 -0.030 0.000 0.650 160 G HN 1.169 nan 8.290 nan 0.000 0.529 161 G N -1.879 106.975 108.800 0.090 0.000 2.662 161 G HA2 0.094 4.068 3.960 0.024 0.000 0.686 161 G HA3 0.094 4.068 3.960 0.024 0.000 0.686 161 G C 0.531 175.513 174.900 0.137 0.000 1.271 161 G CA -0.066 45.093 45.100 0.098 0.000 0.816 161 G HN 1.054 nan 8.290 nan 0.000 0.608 162 L N 0.845 122.117 121.223 0.082 0.000 2.376 162 L HA 0.093 4.447 4.340 0.024 0.000 0.219 162 L C 3.174 180.044 176.870 0.000 0.000 1.133 162 L CA 1.714 56.578 54.840 0.040 0.000 0.816 162 L CB -0.534 41.547 42.059 0.035 0.000 0.933 162 L HN 0.908 nan 8.230 nan 0.000 0.449 163 A N -0.279 122.557 122.820 0.027 0.000 1.902 163 A HA -0.145 4.189 4.320 0.024 0.000 0.217 163 A C 2.283 179.898 177.584 0.051 0.000 1.181 163 A CA 1.693 53.754 52.037 0.040 0.000 0.623 163 A CB -0.629 18.394 19.000 0.039 0.000 0.818 163 A HN 0.190 nan 8.150 nan 0.000 0.443 164 V N 0.162 120.082 119.914 0.009 0.000 2.379 164 V HA -0.226 3.908 4.120 0.024 0.000 0.245 164 V C 2.499 178.532 176.094 -0.102 0.000 1.044 164 V CA 2.217 64.523 62.300 0.010 0.000 1.036 164 V CB -0.627 31.195 31.823 -0.001 0.000 0.664 164 V HN 0.676 nan 8.190 nan 0.000 0.453 165 K N 0.274 120.403 120.400 -0.451 0.000 2.032 165 K HA -0.251 4.083 4.320 0.024 0.000 0.209 165 K C 2.091 178.572 176.600 -0.198 0.000 1.048 165 K CA 2.117 58.011 56.287 -0.656 0.000 0.927 165 K CB -0.119 31.832 32.500 -0.915 0.000 0.712 165 K HN 0.552 nan 8.250 nan 0.000 0.441 166 E N -0.911 119.238 120.200 -0.086 0.000 2.208 166 E HA -0.179 4.185 4.350 0.024 0.000 0.193 166 E C 1.566 178.198 176.600 0.052 0.000 0.988 166 E CA 0.815 57.208 56.400 -0.011 0.000 0.828 166 E CB -0.122 29.584 29.700 0.009 0.000 0.763 166 E HN 0.452 nan 8.360 nan 0.000 0.478 167 W N 1.299 122.570 121.300 -0.049 0.000 2.355 167 W HA -0.157 4.517 4.660 0.023 0.000 0.309 167 W C 1.628 178.164 176.519 0.027 0.000 1.206 167 W CA 1.231 58.577 57.345 0.001 0.000 1.284 167 W CB -0.104 29.362 29.460 0.010 0.000 1.145 167 W HN -0.036 nan 8.180 nan 0.000 0.502 168 L N 0.182 121.560 121.223 0.259 0.000 2.046 168 L HA -0.261 4.093 4.340 0.024 0.000 0.208 168 L C 2.484 179.330 176.870 -0.040 0.000 1.077 168 L CA 1.281 56.179 54.840 0.096 0.000 0.747 168 L CB -1.032 40.935 42.059 -0.154 0.000 0.896 168 L HN 0.058 nan 8.230 nan 0.000 0.432 169 L N -0.612 120.598 121.223 -0.022 0.000 2.083 169 L HA -0.185 4.170 4.340 0.024 0.000 0.209 169 L C 2.827 179.638 176.870 -0.098 0.000 1.083 169 L CA 1.043 55.858 54.840 -0.041 0.000 0.752 169 L CB -0.697 41.340 42.059 -0.037 0.000 0.899 169 L HN 0.251 nan 8.230 nan 0.000 0.433 170 A N -0.529 122.193 122.820 -0.164 0.000 1.898 170 A HA -0.278 4.056 4.320 0.024 0.000 0.216 170 A C 2.119 179.524 177.584 -0.298 0.000 1.181 170 A CA 1.691 53.599 52.037 -0.215 0.000 0.620 170 A CB -0.815 18.035 19.000 -0.250 0.000 0.819 170 A HN 0.515 nan 8.150 nan 0.000 0.442 171 H N 0.331 119.040 119.070 -0.600 0.000 2.390 171 H HA -0.100 4.470 4.556 0.023 0.000 0.298 171 H C 1.485 176.618 175.328 -0.325 0.000 1.106 171 H CA 2.065 57.767 56.048 -0.575 0.000 1.297 171 H CB -0.066 29.206 29.762 -0.816 0.000 1.375 171 H HN 0.598 nan 8.280 nan 0.000 0.509 172 E N -0.986 118.952 120.200 -0.437 0.000 2.489 172 E HA 0.121 4.486 4.350 0.024 0.000 0.193 172 E C 1.081 177.562 176.600 -0.199 0.000 1.057 172 E CA 0.306 56.355 56.400 -0.584 0.000 0.866 172 E CB 0.427 29.632 29.700 -0.825 0.000 0.916 172 E HN 0.709 nan 8.360 nan 0.000 0.500 173 G N 1.897 110.608 108.800 -0.149 0.000 2.148 173 G HA2 -0.295 3.679 3.960 0.024 0.000 0.254 173 G HA3 -0.295 3.679 3.960 0.024 0.000 0.254 173 G C 0.068 174.934 174.900 -0.057 0.000 0.981 173 G CA 0.181 45.231 45.100 -0.083 0.000 0.670 173 G HN 0.460 nan 8.290 nan 0.000 0.528 174 H N 0.477 119.480 119.070 -0.112 0.000 2.652 174 H HA 0.312 4.883 4.556 0.024 0.000 0.349 174 H C 1.773 177.061 175.328 -0.067 0.000 1.099 174 H CA 0.350 56.349 56.048 -0.081 0.000 1.417 174 H CB 0.729 30.440 29.762 -0.085 0.000 1.457 174 H HN 0.303 nan 8.280 nan 0.000 0.568 175 R N 3.726 124.048 120.500 -0.295 0.000 2.117 175 R HA -0.115 4.239 4.340 0.024 0.000 0.243 175 R C 1.356 177.699 176.300 0.072 0.000 1.143 175 R CA 1.405 57.441 56.100 -0.107 0.000 0.968 175 R CB -0.060 30.129 30.300 -0.185 0.000 0.863 175 R HN 0.640 nan 8.270 nan 0.000 0.444 176 L N 0.592 121.999 121.223 0.306 0.000 2.610 176 L HA 0.143 4.497 4.340 0.024 0.000 0.232 176 L C 1.214 178.124 176.870 0.068 0.000 1.149 176 L CA 0.010 54.945 54.840 0.158 0.000 0.872 176 L CB -0.126 41.999 42.059 0.111 0.000 0.992 176 L HN 0.229 nan 8.230 nan 0.000 0.447 177 G N 0.581 109.421 108.800 0.066 0.000 2.507 177 G HA2 0.410 4.384 3.960 0.024 0.000 0.271 177 G HA3 0.410 4.384 3.960 0.024 0.000 0.271 177 G C -0.501 174.395 174.900 -0.008 0.000 1.189 177 G CA -0.288 44.813 45.100 0.002 0.000 0.859 177 G HN 0.109 nan 8.290 nan 0.000 0.542 178 K N 1.050 121.443 120.400 -0.011 0.000 2.581 178 K HA 0.271 4.606 4.320 0.024 0.000 0.249 178 K C -0.189 176.426 176.600 0.024 0.000 0.966 178 K CA -0.899 55.392 56.287 0.007 0.000 0.811 178 K CB 2.219 34.735 32.500 0.026 0.000 1.223 178 K HN 0.311 nan 8.250 nan 0.000 0.438 179 R N 0.000 120.508 120.500 0.014 0.000 2.786 179 R HA 0.000 4.354 4.340 0.024 0.000 0.208 179 R CA 0.000 56.141 56.100 0.068 0.000 0.921 179 R CB 0.000 30.323 30.300 0.038 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535