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_D 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 DATA SEQUENCE A 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 R N 1.049 121.558 120.500 0.015 0.000 2.357 2 R HA 0.653 4.993 4.340 0.000 0.000 0.296 2 R C 0.948 177.256 176.300 0.013 0.000 1.052 2 R CA -0.393 55.713 56.100 0.010 0.000 0.988 2 R CB 1.263 31.567 30.300 0.007 0.000 1.025 2 R HN 0.617 nan 8.270 nan 0.000 0.469 3 S N 1.833 117.539 115.700 0.009 0.000 2.693 3 S HA 0.161 4.631 4.470 0.000 0.000 0.276 3 S C 1.077 175.687 174.600 0.016 0.000 1.192 3 S CA -0.760 57.448 58.200 0.013 0.000 0.994 3 S CB 0.820 64.028 63.200 0.013 0.000 1.012 3 S HN 0.477 nan 8.310 nan 0.000 0.550 4 L N 1.150 122.387 121.223 0.023 0.000 2.127 4 L HA -0.011 4.329 4.340 0.000 0.000 0.211 4 L C 2.838 179.725 176.870 0.029 0.000 1.089 4 L CA 2.235 57.094 54.840 0.032 0.000 0.757 4 L CB -1.393 40.695 42.059 0.049 0.000 0.899 4 L HN 0.969 nan 8.230 nan 0.000 0.434 5 A N -0.717 122.117 122.820 0.024 0.000 1.930 5 A HA -0.181 4.139 4.320 0.000 0.000 0.217 5 A C 2.011 179.599 177.584 0.006 0.000 1.175 5 A CA 2.014 54.062 52.037 0.018 0.000 0.627 5 A CB -0.614 18.395 19.000 0.016 0.000 0.815 5 A HN 0.613 nan 8.150 nan 0.000 0.443 6 N N -1.241 117.459 118.700 0.000 0.000 2.325 6 N HA 0.421 5.162 4.740 0.000 0.000 0.182 6 N C -0.027 175.466 175.510 -0.029 0.000 1.088 6 N CA 0.370 53.413 53.050 -0.012 0.000 0.879 6 N CB 0.472 38.954 38.487 -0.009 0.000 0.983 6 N HN 0.464 nan 8.380 nan 0.000 0.471 7 A N 0.980 123.782 122.820 -0.029 0.000 2.574 7 A HA 0.506 4.826 4.320 0.000 0.000 0.297 7 A C -2.775 174.780 177.584 -0.049 0.000 1.062 7 A CA -1.349 50.645 52.037 -0.071 0.000 0.686 7 A CB 1.308 20.263 19.000 -0.075 0.000 1.285 7 A HN -0.186 nan 8.150 nan 0.000 0.403 8 P HA 0.388 nan 4.420 nan 0.000 0.274 8 P C -0.627 176.743 177.300 0.117 0.000 1.237 8 P CA -0.018 63.089 63.100 0.011 0.000 0.793 8 P CB 0.544 32.248 31.700 0.007 0.000 0.977 9 I N 1.753 122.407 120.570 0.139 0.000 2.352 9 I HA 0.197 4.367 4.170 0.000 0.000 0.290 9 I C 0.999 177.221 176.117 0.176 0.000 1.036 9 I CA -0.702 60.686 61.300 0.147 0.000 1.336 9 I CB 0.689 38.751 38.000 0.102 0.000 1.407 9 I HN 0.270 nan 8.210 nan 0.000 0.497 10 M N 8.399 128.073 119.600 0.123 0.000 2.188 10 M HA 0.299 4.779 4.480 0.000 0.000 0.354 10 M C -0.748 175.529 176.300 -0.039 0.000 1.342 10 M CA 0.364 55.627 55.300 -0.060 0.000 1.117 10 M CB 0.222 32.606 32.600 -0.360 0.000 1.670 10 M HN 0.288 nan 8.290 nan 0.000 0.466 11 I N 7.886 128.424 120.570 -0.054 0.000 2.337 11 I HA 0.270 4.440 4.170 0.000 0.000 0.285 11 I C -0.981 174.979 176.117 -0.262 0.000 1.041 11 I CA -0.263 60.977 61.300 -0.100 0.000 1.199 11 I CB -0.140 37.827 38.000 -0.054 0.000 1.370 11 I HN 0.681 nan 8.210 nan 0.000 0.470 12 L N 6.679 127.812 121.223 -0.151 0.000 2.287 12 L HA 0.451 4.792 4.340 0.000 0.000 0.287 12 L C 0.016 176.841 176.870 -0.074 0.000 1.022 12 L CA -0.307 54.481 54.840 -0.087 0.000 0.814 12 L CB 1.136 43.205 42.059 0.016 0.000 1.217 12 L HN 0.511 nan 8.230 nan 0.000 0.420 13 N N 2.402 121.057 118.700 -0.075 0.000 2.372 13 N HA 0.369 5.109 4.740 0.000 0.000 0.285 13 N C 0.057 175.596 175.510 0.049 0.000 1.008 13 N CA -0.251 52.782 53.050 -0.028 0.000 0.880 13 N CB 2.693 41.128 38.487 -0.087 0.000 1.239 13 N HN 0.703 nan 8.380 nan 0.000 0.484 14 G N 1.708 110.531 108.800 0.038 0.000 2.494 14 G HA2 0.284 4.244 3.960 0.000 0.000 0.270 14 G HA3 0.284 4.244 3.960 0.000 0.000 0.270 14 G C -2.443 172.445 174.900 -0.020 0.000 1.423 14 G CA -0.754 44.369 45.100 0.039 0.000 1.055 14 G HN 0.295 nan 8.290 nan 0.000 0.536 15 P HA 0.072 nan 4.420 nan 0.000 0.271 15 P C -0.262 176.959 177.300 -0.132 0.000 1.218 15 P CA 0.080 63.080 63.100 -0.165 0.000 0.780 15 P CB 1.005 32.470 31.700 -0.391 0.000 0.901 16 N N 0.084 118.728 118.700 -0.093 0.000 2.967 16 N HA -0.164 4.576 4.740 0.000 0.000 0.218 16 N C 1.121 176.573 175.510 -0.097 0.000 0.870 16 N CA 0.980 53.973 53.050 -0.095 0.000 1.030 16 N CB -1.752 36.660 38.487 -0.124 0.000 1.027 16 N HN 0.415 nan 8.380 nan 0.000 0.603 17 L N 1.896 123.079 121.223 -0.066 0.000 2.362 17 L HA -0.077 4.264 4.340 0.000 0.000 0.219 17 L C 2.144 179.013 176.870 -0.002 0.000 1.134 17 L CA 1.258 56.073 54.840 -0.040 0.000 0.807 17 L CB -0.442 41.628 42.059 0.018 0.000 0.927 17 L HN 0.347 nan 8.230 nan 0.000 0.447 18 N N 1.188 119.896 118.700 0.013 0.000 2.272 18 N HA -0.214 4.527 4.740 0.000 0.000 0.185 18 N C 1.431 176.945 175.510 0.006 0.000 1.014 18 N CA 1.379 54.448 53.050 0.032 0.000 0.870 18 N CB -0.437 38.075 38.487 0.041 0.000 0.975 18 N HN 0.423 nan 8.380 nan 0.000 0.433 19 L N 0.154 121.363 121.223 -0.024 0.000 2.611 19 L HA 0.254 4.594 4.340 0.000 0.000 0.229 19 L C 0.438 177.281 176.870 -0.044 0.000 1.137 19 L CA -0.669 54.151 54.840 -0.033 0.000 0.901 19 L CB -0.272 41.759 42.059 -0.046 0.000 1.098 19 L HN 0.035 nan 8.230 nan 0.000 0.456 20 L N 1.441 122.638 121.223 -0.044 0.000 2.593 20 L HA 0.122 4.462 4.340 0.000 0.000 0.287 20 L C 1.238 178.110 176.870 0.002 0.000 1.243 20 L CA 1.683 56.505 54.840 -0.030 0.000 0.890 20 L CB 0.342 42.406 42.059 0.009 0.000 1.134 20 L HN 0.372 nan 8.230 nan 0.000 0.502 21 G N 2.574 111.388 108.800 0.024 0.000 2.232 21 G HA2 -0.294 3.666 3.960 0.000 0.000 0.226 21 G HA3 -0.294 3.666 3.960 0.000 0.000 0.226 21 G C 0.808 175.721 174.900 0.022 0.000 0.996 21 G CA 0.490 45.607 45.100 0.029 0.000 0.626 21 G HN 0.626 nan 8.290 nan 0.000 0.509 22 Q N -0.123 119.684 119.800 0.010 0.000 2.396 22 Q HA 0.507 4.847 4.340 0.000 0.000 0.209 22 Q C 1.419 177.429 176.000 0.016 0.000 0.906 22 Q CA 1.173 56.982 55.803 0.009 0.000 0.927 22 Q CB 0.336 29.074 28.738 0.000 0.000 1.069 22 Q HN 0.884 nan 8.270 nan 0.000 0.523 23 R N 1.150 121.664 120.500 0.022 0.000 2.855 23 R HA 0.290 4.630 4.340 0.000 0.000 0.266 23 R C -1.122 175.234 176.300 0.093 0.000 1.034 23 R CA -0.512 55.612 56.100 0.041 0.000 0.944 23 R CB -0.143 30.169 30.300 0.020 0.000 1.219 23 R HN 0.322 nan 8.270 nan 0.000 0.474 24 Q N -0.247 119.615 119.800 0.102 0.000 2.394 24 Q HA -0.122 4.219 4.340 0.000 0.000 0.369 24 Q C -1.535 174.562 176.000 0.162 0.000 1.312 24 Q CA 0.815 56.700 55.803 0.138 0.000 1.155 24 Q CB -1.136 27.712 28.738 0.183 0.000 1.311 24 Q HN 0.623 nan 8.270 nan 0.000 0.315 25 P HA -0.171 nan 4.420 nan 0.000 0.229 25 P C 1.141 178.476 177.300 0.058 0.000 1.160 25 P CA 1.431 64.583 63.100 0.088 0.000 0.777 25 P CB 0.168 31.902 31.700 0.058 0.000 0.814 26 E N 0.654 120.877 120.200 0.037 0.000 2.152 26 E HA -0.079 4.271 4.350 0.000 0.000 0.192 26 E C 2.036 178.617 176.600 -0.032 0.000 0.983 26 E CA 0.844 57.247 56.400 0.006 0.000 0.818 26 E CB -1.114 28.589 29.700 0.004 0.000 0.758 26 E HN 0.319 nan 8.360 nan 0.000 0.467 27 I N -0.774 119.763 120.570 -0.055 0.000 2.385 27 I HA -0.125 4.045 4.170 0.000 0.000 0.244 27 I C 1.744 177.640 176.117 -0.367 0.000 1.089 27 I CA 0.934 62.091 61.300 -0.238 0.000 1.410 27 I CB -0.201 37.622 38.000 -0.294 0.000 1.117 27 I HN -0.063 nan 8.210 nan 0.000 0.429 28 Y N 0.950 121.270 120.300 0.035 0.000 2.449 28 Y HA 0.395 4.945 4.550 0.000 0.000 0.254 28 Y C 1.325 177.248 175.900 0.037 0.000 1.140 28 Y CA 0.318 58.444 58.100 0.044 0.000 1.272 28 Y CB 0.116 38.604 38.460 0.046 0.000 1.114 28 Y HN 0.268 nan 8.280 nan 0.000 0.525 29 G N 0.429 109.307 108.800 0.131 0.000 2.725 29 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 29 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 29 G C 0.533 175.483 174.900 0.083 0.000 1.357 29 G CA -0.036 45.115 45.100 0.086 0.000 0.866 29 G HN 0.489 nan 8.290 nan 0.000 0.548 30 S N -0.763 114.968 115.700 0.052 0.000 2.629 30 S HA 0.372 4.842 4.470 0.000 0.000 0.236 30 S C 0.055 174.669 174.600 0.024 0.000 1.010 30 S CA 0.528 58.751 58.200 0.037 0.000 0.981 30 S CB 0.567 63.782 63.200 0.025 0.000 0.919 30 S HN 0.644 nan 8.310 nan 0.000 0.514 31 D N 3.503 123.919 120.400 0.027 0.000 2.313 31 D HA 0.347 4.987 4.640 0.000 0.000 0.247 31 D C 0.708 177.011 176.300 0.005 0.000 1.094 31 D CA 0.339 54.342 54.000 0.006 0.000 0.925 31 D CB 1.709 42.509 40.800 -0.001 0.000 1.188 31 D HN 0.450 nan 8.370 nan 0.000 0.430 32 T N -1.363 113.181 114.554 -0.017 0.000 2.849 32 T HA 0.194 4.544 4.350 0.000 0.000 0.276 32 T C 1.210 175.891 174.700 -0.032 0.000 0.971 32 T CA -0.730 61.359 62.100 -0.018 0.000 0.949 32 T CB 0.772 69.625 68.868 -0.026 0.000 1.093 32 T HN 0.103 nan 8.240 nan 0.000 0.545 33 L N 0.945 122.161 121.223 -0.012 0.000 2.141 33 L HA 0.195 4.535 4.340 0.000 0.000 0.209 33 L C 2.819 179.625 176.870 -0.106 0.000 1.094 33 L CA 2.060 56.908 54.840 0.014 0.000 0.763 33 L CB -1.437 40.689 42.059 0.112 0.000 0.908 33 L HN 0.939 nan 8.230 nan 0.000 0.437 34 A N -0.845 121.903 122.820 -0.120 0.000 1.908 34 A HA -0.237 4.083 4.320 0.000 0.000 0.218 34 A C 1.995 179.440 177.584 -0.231 0.000 1.181 34 A CA 1.963 53.879 52.037 -0.203 0.000 0.627 34 A CB -0.728 18.197 19.000 -0.124 0.000 0.818 34 A HN 0.473 nan 8.150 nan 0.000 0.445 35 D N -0.317 119.990 120.400 -0.155 0.000 2.144 35 D HA -0.096 4.544 4.640 0.000 0.000 0.199 35 D C 2.042 178.231 176.300 -0.185 0.000 0.984 35 D CA 1.384 55.301 54.000 -0.139 0.000 0.834 35 D CB -0.337 40.412 40.800 -0.085 0.000 0.955 35 D HN 0.247 nan 8.370 nan 0.000 0.465 36 V N 0.939 120.719 119.914 -0.224 0.000 2.358 36 V HA -0.199 3.922 4.120 0.000 0.000 0.246 36 V C 2.442 178.304 176.094 -0.386 0.000 1.047 36 V CA 1.611 63.737 62.300 -0.289 0.000 1.035 36 V CB -0.435 31.166 31.823 -0.370 0.000 0.658 36 V HN 0.213 nan 8.190 nan 0.000 0.452 37 E N 0.479 120.235 120.200 -0.741 0.000 2.110 37 E HA -0.229 4.121 4.350 0.000 0.000 0.193 37 E C 2.197 178.527 176.600 -0.449 0.000 0.988 37 E CA 1.385 57.129 56.400 -1.094 0.000 0.804 37 E CB -0.203 28.599 29.700 -1.497 0.000 0.745 37 E HN 0.572 nan 8.360 nan 0.000 0.458 38 A N 0.983 123.616 122.820 -0.311 0.000 1.898 38 A HA -0.120 4.201 4.320 0.000 0.000 0.216 38 A C 2.193 179.708 177.584 -0.116 0.000 1.181 38 A CA 0.987 52.917 52.037 -0.178 0.000 0.620 38 A CB -0.623 18.295 19.000 -0.137 0.000 0.819 38 A HN 0.313 nan 8.150 nan 0.000 0.442 39 L N -0.701 120.455 121.223 -0.111 0.000 2.042 39 L HA -0.292 4.049 4.340 0.000 0.000 0.210 39 L C 2.749 179.612 176.870 -0.011 0.000 1.076 39 L CA 1.475 56.282 54.840 -0.054 0.000 0.749 39 L CB -0.742 41.285 42.059 -0.053 0.000 0.893 39 L HN 0.502 nan 8.230 nan 0.000 0.432 40 C N -1.235 118.059 119.300 -0.010 0.000 2.432 40 C HA -0.124 4.337 4.460 0.000 0.000 0.277 40 C C 2.826 177.849 174.990 0.055 0.000 1.249 40 C CA 0.386 59.447 59.018 0.072 0.000 1.725 40 C CB -0.513 27.326 27.740 0.166 0.000 2.028 40 C HN 0.341 nan 8.230 nan 0.000 0.477 41 V N 1.474 121.389 119.914 0.002 0.000 2.287 41 V HA -0.277 3.843 4.120 0.000 0.000 0.248 41 V C 2.541 178.645 176.094 0.017 0.000 1.053 41 V CA 2.401 64.704 62.300 0.005 0.000 1.027 41 V CB -0.699 31.103 31.823 -0.036 0.000 0.646 41 V HN 0.629 nan 8.190 nan 0.000 0.447 42 K N 0.349 120.751 120.400 0.004 0.000 2.026 42 K HA -0.184 4.137 4.320 0.000 0.000 0.208 42 K C 2.183 178.806 176.600 0.039 0.000 1.048 42 K CA 1.729 58.022 56.287 0.010 0.000 0.929 42 K CB -0.420 32.078 32.500 -0.003 0.000 0.713 42 K HN 0.385 nan 8.250 nan 0.000 0.439 43 A N 1.135 123.993 122.820 0.064 0.000 1.883 43 A HA -0.122 4.198 4.320 0.000 0.000 0.217 43 A C 2.402 180.088 177.584 0.170 0.000 1.186 43 A CA 2.054 54.161 52.037 0.118 0.000 0.624 43 A CB -1.009 18.069 19.000 0.129 0.000 0.822 43 A HN 0.542 nan 8.150 nan 0.000 0.444 44 A N -0.266 122.637 122.820 0.138 0.000 1.902 44 A HA 0.171 4.491 4.320 0.000 0.000 0.217 44 A C 2.488 180.144 177.584 0.120 0.000 1.181 44 A CA 2.062 54.186 52.037 0.146 0.000 0.623 44 A CB -0.995 18.067 19.000 0.104 0.000 0.818 44 A HN 1.115 nan 8.150 nan 0.000 0.443 45 A N -0.189 122.672 122.820 0.067 0.000 1.972 45 A HA 0.193 4.513 4.320 0.000 0.000 0.219 45 A C 2.369 179.956 177.584 0.004 0.000 1.169 45 A CA 1.772 53.829 52.037 0.032 0.000 0.635 45 A CB -0.845 18.163 19.000 0.013 0.000 0.810 45 A HN 1.094 nan 8.150 nan 0.000 0.446 46 A N -1.699 121.109 122.820 -0.020 0.000 2.125 46 A HA -0.134 4.186 4.320 0.000 0.000 0.219 46 A C 1.648 179.041 177.584 -0.318 0.000 1.156 46 A CA 1.292 53.240 52.037 -0.148 0.000 0.671 46 A CB -0.618 18.286 19.000 -0.160 0.000 0.794 46 A HN 0.666 nan 8.150 nan 0.000 0.459 47 H N -1.781 117.304 119.070 0.025 0.000 2.592 47 H HA 0.281 4.837 4.556 0.000 0.000 0.279 47 H C 1.452 176.792 175.328 0.020 0.000 1.089 47 H CA 0.460 56.523 56.048 0.025 0.000 1.150 47 H CB 0.280 30.061 29.762 0.031 0.000 1.575 47 H HN 0.588 nan 8.280 nan 0.000 0.547 48 G N 1.005 109.847 108.800 0.070 0.000 2.143 48 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 48 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 48 G C 0.628 175.564 174.900 0.060 0.000 0.991 48 G CA 0.305 45.435 45.100 0.050 0.000 0.689 48 G HN 0.700 nan 8.290 nan 0.000 0.522 49 G N -1.425 107.425 108.800 0.082 0.000 2.932 49 G HA2 0.978 4.939 3.960 0.000 0.000 0.283 49 G HA3 0.978 4.939 3.960 0.000 0.000 0.283 49 G C -0.076 174.858 174.900 0.056 0.000 1.336 49 G CA 0.569 45.710 45.100 0.068 0.000 1.056 49 G HN 1.343 nan 8.290 nan 0.000 0.522 50 T N -3.109 111.475 114.554 0.050 0.000 2.865 50 T HA 0.725 5.075 4.350 0.000 0.000 0.294 50 T C -0.575 174.166 174.700 0.068 0.000 1.119 50 T CA -0.418 61.709 62.100 0.046 0.000 1.007 50 T CB 1.377 70.260 68.868 0.026 0.000 1.225 50 T HN 1.578 nan 8.240 nan 0.000 0.515 51 V N -1.361 118.599 119.914 0.076 0.000 2.823 51 V HA 0.800 4.920 4.120 0.000 0.000 0.312 51 V C -1.530 174.635 176.094 0.119 0.000 1.072 51 V CA -0.829 61.541 62.300 0.116 0.000 0.937 51 V CB 1.928 33.838 31.823 0.145 0.000 1.013 51 V HN 1.023 nan 8.190 nan 0.000 0.430 52 D N 3.368 123.856 120.400 0.146 0.000 2.462 52 D HA 0.321 4.962 4.640 0.000 0.000 0.249 52 D C -1.144 175.209 176.300 0.088 0.000 1.117 52 D CA -0.350 53.721 54.000 0.119 0.000 0.900 52 D CB 0.771 41.692 40.800 0.203 0.000 1.039 52 D HN 0.541 nan 8.370 nan 0.000 0.516 53 F N 3.637 123.554 119.950 -0.055 0.000 2.420 53 F HA 0.463 4.990 4.527 0.000 0.000 0.352 53 F C 0.169 175.902 175.800 -0.112 0.000 1.108 53 F CA -0.213 57.750 58.000 -0.062 0.000 1.162 53 F CB 0.486 39.458 39.000 -0.047 0.000 1.118 53 F HN 0.155 nan 8.300 nan 0.000 0.510 54 R N 4.007 124.342 120.500 -0.274 0.000 2.808 54 R HA 0.449 4.790 4.340 0.000 0.000 0.272 54 R C -1.512 174.725 176.300 -0.106 0.000 0.995 54 R CA -1.206 54.756 56.100 -0.230 0.000 0.917 54 R CB 2.343 32.295 30.300 -0.580 0.000 1.217 54 R HN 0.505 nan 8.270 nan 0.000 0.471 55 Q N 1.243 121.132 119.800 0.148 0.000 2.345 55 Q HA 0.504 4.844 4.340 0.000 0.000 0.275 55 Q C -1.796 174.429 176.000 0.376 0.000 1.063 55 Q CA -0.288 55.644 55.803 0.215 0.000 0.819 55 Q CB 2.789 31.608 28.738 0.135 0.000 1.356 55 Q HN 0.633 nan 8.270 nan 0.000 0.418 56 S N 2.116 117.971 115.700 0.259 0.000 2.547 56 S HA 0.448 4.919 4.470 0.000 0.000 0.270 56 S C -0.584 174.095 174.600 0.132 0.000 1.150 56 S CA -0.460 57.844 58.200 0.174 0.000 0.850 56 S CB 0.970 64.136 63.200 -0.056 0.000 1.118 56 S HN 0.677 nan 8.310 nan 0.000 0.461 57 N N 1.427 120.215 118.700 0.147 0.000 2.353 57 N HA 0.100 4.840 4.740 0.000 0.000 0.185 57 N C -0.501 175.045 175.510 0.060 0.000 1.098 57 N CA 0.396 53.474 53.050 0.048 0.000 0.872 57 N CB -0.024 38.437 38.487 -0.042 0.000 0.970 57 N HN 0.582 nan 8.380 nan 0.000 0.467 58 H N 0.770 119.871 119.070 0.051 0.000 2.597 58 H HA 0.075 4.631 4.556 0.000 0.000 0.303 58 H C 0.875 176.124 175.328 -0.132 0.000 1.057 58 H CA -0.157 55.876 56.048 -0.025 0.000 1.261 58 H CB 1.875 31.553 29.762 -0.139 0.000 1.397 58 H HN 0.248 nan 8.280 nan 0.000 0.461 59 E N 3.333 123.400 120.200 -0.223 0.000 2.097 59 E HA -0.156 4.195 4.350 0.000 0.000 0.196 59 E C 1.954 178.355 176.600 -0.332 0.000 1.000 59 E CA 1.313 57.371 56.400 -0.569 0.000 0.804 59 E CB -0.066 29.069 29.700 -0.943 0.000 0.740 59 E HN 0.892 nan 8.360 nan 0.000 0.454 60 G N 0.702 109.355 108.800 -0.245 0.000 2.422 60 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 60 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 60 G C 1.424 176.133 174.900 -0.318 0.000 1.146 60 G CA 0.818 45.775 45.100 -0.238 0.000 0.769 60 G HN 0.412 nan 8.290 nan 0.000 0.547 61 E N 0.015 119.991 120.200 -0.373 0.000 2.072 61 E HA -0.046 4.304 4.350 0.000 0.000 0.191 61 E C 2.501 178.587 176.600 -0.858 0.000 0.985 61 E CA 0.412 56.393 56.400 -0.699 0.000 0.801 61 E CB -0.182 29.039 29.700 -0.800 0.000 0.750 61 E HN 0.457 nan 8.360 nan 0.000 0.452 62 L N 0.267 121.185 121.223 -0.509 0.000 2.012 62 L HA -0.211 4.129 4.340 0.000 0.000 0.210 62 L C 2.543 179.296 176.870 -0.196 0.000 1.073 62 L CA 0.905 55.594 54.840 -0.252 0.000 0.748 62 L CB -0.549 41.460 42.059 -0.083 0.000 0.891 62 L HN 0.106 nan 8.230 nan 0.000 0.431 63 V N -0.126 119.626 119.914 -0.269 0.000 2.255 63 V HA -0.315 3.805 4.120 0.000 0.000 0.247 63 V C 2.189 178.023 176.094 -0.433 0.000 1.051 63 V CA 2.067 64.177 62.300 -0.317 0.000 1.018 63 V CB -0.588 31.032 31.823 -0.339 0.000 0.641 63 V HN 0.441 nan 8.190 nan 0.000 0.445 64 D N -0.988 119.174 120.400 -0.397 0.000 2.158 64 D HA -0.199 4.441 4.640 0.000 0.000 0.197 64 D C 1.922 178.241 176.300 0.031 0.000 0.995 64 D CA 1.294 55.136 54.000 -0.263 0.000 0.846 64 D CB -0.265 40.406 40.800 -0.215 0.000 0.941 64 D HN 0.551 nan 8.370 nan 0.000 0.456 65 W N 0.850 122.088 121.300 -0.104 0.000 2.436 65 W HA 0.120 4.780 4.660 0.000 0.000 0.284 65 W C 2.316 178.797 176.519 -0.063 0.000 1.225 65 W CA -0.240 57.063 57.345 -0.069 0.000 1.271 65 W CB -1.014 28.399 29.460 -0.078 0.000 1.114 65 W HN 0.025 nan 8.180 nan 0.000 0.559 66 I N -0.805 119.855 120.570 0.150 0.000 2.226 66 I HA -0.324 3.846 4.170 0.000 0.000 0.245 66 I C 2.389 178.633 176.117 0.212 0.000 1.100 66 I CA 1.472 62.843 61.300 0.120 0.000 1.374 66 I CB -0.671 37.380 38.000 0.085 0.000 1.057 66 I HN 0.040 nan 8.210 nan 0.000 0.413 67 H N 0.252 119.359 119.070 0.062 0.000 2.352 67 H HA -0.183 4.373 4.556 0.000 0.000 0.299 67 H C 2.134 177.508 175.328 0.078 0.000 1.097 67 H CA 1.235 57.317 56.048 0.057 0.000 1.311 67 H CB 0.074 29.864 29.762 0.047 0.000 1.377 67 H HN 0.416 nan 8.280 nan 0.000 0.504 68 E N 0.566 120.909 120.200 0.238 0.000 2.077 68 E HA -0.152 4.198 4.350 0.000 0.000 0.193 68 E C 2.484 179.201 176.600 0.195 0.000 0.989 68 E CA 0.665 57.179 56.400 0.190 0.000 0.800 68 E CB -0.034 29.775 29.700 0.181 0.000 0.746 68 E HN 0.434 nan 8.360 nan 0.000 0.452 69 A N 1.341 124.229 122.820 0.114 0.000 1.972 69 A HA -0.205 4.115 4.320 0.000 0.000 0.219 69 A C 1.980 179.669 177.584 0.175 0.000 1.169 69 A CA 1.209 53.317 52.037 0.119 0.000 0.635 69 A CB -0.395 18.550 19.000 -0.091 0.000 0.810 69 A HN 0.110 nan 8.150 nan 0.000 0.446 70 R N -0.579 119.995 120.500 0.123 0.000 2.105 70 R HA -0.064 4.277 4.340 0.000 0.000 0.239 70 R C 1.613 177.963 176.300 0.084 0.000 1.135 70 R CA 1.586 57.737 56.100 0.085 0.000 0.967 70 R CB -0.407 29.921 30.300 0.047 0.000 0.861 70 R HN 0.528 nan 8.270 nan 0.000 0.442 71 L N -0.287 120.996 121.223 0.100 0.000 2.463 71 L HA 0.088 4.428 4.340 0.000 0.000 0.219 71 L C 1.211 178.118 176.870 0.061 0.000 1.088 71 L CA 0.493 55.374 54.840 0.069 0.000 0.849 71 L CB 0.053 42.148 42.059 0.060 0.000 1.012 71 L HN 0.188 nan 8.230 nan 0.000 0.468 72 N N -2.197 116.567 118.700 0.105 0.000 2.168 72 N HA 0.112 4.852 4.740 0.000 0.000 0.216 72 N C -0.117 175.234 175.510 -0.264 0.000 1.259 72 N CA 0.018 53.034 53.050 -0.057 0.000 0.902 72 N CB 0.964 39.379 38.487 -0.121 0.000 1.079 72 N HN 0.295 nan 8.380 nan 0.000 0.507 73 H N -0.463 118.615 119.070 0.013 0.000 2.651 73 H HA 0.257 4.813 4.556 0.000 0.000 0.353 73 H C 1.144 176.481 175.328 0.014 0.000 1.178 73 H CA -0.809 55.246 56.048 0.012 0.000 1.224 73 H CB 1.428 31.197 29.762 0.012 0.000 1.702 73 H HN 0.083 nan 8.280 nan 0.000 0.550 74 C N -0.809 118.562 119.300 0.118 0.000 2.696 74 C HA 0.714 5.175 4.460 0.000 0.000 0.264 74 C C 0.984 176.015 174.990 0.069 0.000 1.288 74 C CA 0.355 59.415 59.018 0.069 0.000 1.717 74 C CB -1.161 26.605 27.740 0.044 0.000 1.893 74 C HN 0.925 nan 8.230 nan 0.000 0.577 75 G N -0.089 108.768 108.800 0.094 0.000 2.328 75 G HA2 0.509 4.469 3.960 0.000 0.000 0.295 75 G HA3 0.509 4.469 3.960 0.000 0.000 0.295 75 G C -1.924 173.007 174.900 0.052 0.000 1.413 75 G CA -0.697 44.439 45.100 0.060 0.000 0.817 75 G HN 0.261 nan 8.290 nan 0.000 0.546 76 I N -0.003 120.581 120.570 0.024 0.000 2.533 76 I HA 0.471 4.641 4.170 0.000 0.000 0.290 76 I C -0.489 175.626 176.117 -0.004 0.000 1.056 76 I CA -1.186 60.114 61.300 0.000 0.000 1.057 76 I CB 2.490 40.481 38.000 -0.013 0.000 1.240 76 I HN 0.249 nan 8.210 nan 0.000 0.423 77 V N 6.916 126.827 119.914 -0.006 0.000 2.328 77 V HA 0.434 4.554 4.120 0.000 0.000 0.278 77 V C -0.196 175.865 176.094 -0.055 0.000 1.021 77 V CA -0.434 61.853 62.300 -0.021 0.000 0.838 77 V CB 1.575 33.412 31.823 0.024 0.000 0.999 77 V HN 0.510 nan 8.190 nan 0.000 0.447 78 I N 4.746 125.261 120.570 -0.091 0.000 2.433 78 I HA 0.544 4.714 4.170 0.000 0.000 0.292 78 I C -0.572 175.436 176.117 -0.181 0.000 1.001 78 I CA -0.444 60.797 61.300 -0.098 0.000 1.119 78 I CB 1.715 39.681 38.000 -0.056 0.000 1.289 78 I HN 0.596 nan 8.210 nan 0.000 0.438 79 N N 9.225 127.829 118.700 -0.159 0.000 2.706 79 N HA 0.426 5.166 4.740 0.000 0.000 0.240 79 N C -2.306 173.140 175.510 -0.107 0.000 1.039 79 N CA -2.466 50.448 53.050 -0.226 0.000 0.888 79 N CB 1.472 39.858 38.487 -0.169 0.000 1.128 79 N HN 0.295 nan 8.380 nan 0.000 0.512 80 P HA 0.059 nan 4.420 nan 0.000 0.230 80 P C 0.628 177.929 177.300 0.003 0.000 1.158 80 P CA 0.790 63.892 63.100 0.002 0.000 0.769 80 P CB 0.183 31.902 31.700 0.032 0.000 0.807 81 A N 0.629 123.451 122.820 0.004 0.000 5.395 81 A HA -0.329 3.991 4.320 0.000 0.000 0.324 81 A C 2.064 179.637 177.584 -0.019 0.000 1.813 81 A CA 2.190 54.247 52.037 0.034 0.000 0.714 81 A CB -2.181 16.805 19.000 -0.022 0.000 1.374 81 A HN 0.296 nan 8.150 nan 0.000 0.390 82 A N -3.030 119.742 122.820 -0.079 0.000 2.019 82 A HA 0.132 4.453 4.320 0.000 0.000 0.219 82 A C 1.743 179.332 177.584 0.008 0.000 1.164 82 A CA 2.376 54.414 52.037 0.003 0.000 0.644 82 A CB -0.692 18.268 19.000 -0.065 0.000 0.805 82 A HN 1.133 nan 8.150 nan 0.000 0.449 83 Y N 0.954 121.269 120.300 0.025 0.000 2.574 83 Y HA -0.068 4.482 4.550 0.000 0.000 0.294 83 Y C 2.667 178.563 175.900 -0.007 0.000 1.142 83 Y CA 0.323 58.433 58.100 0.018 0.000 1.314 83 Y CB -0.973 37.485 38.460 -0.003 0.000 0.991 83 Y HN 0.275 nan 8.280 nan 0.000 0.555 84 S N -0.827 114.862 115.700 -0.019 0.000 2.370 84 S HA -0.192 4.278 4.470 0.000 0.000 0.226 84 S C 1.521 176.049 174.600 -0.120 0.000 1.033 84 S CA 1.582 59.695 58.200 -0.146 0.000 1.011 84 S CB -0.317 62.668 63.200 -0.358 0.000 0.852 84 S HN 0.606 nan 8.310 nan 0.000 0.457 85 H N 0.439 119.640 119.070 0.219 0.000 2.525 85 H HA 0.135 4.691 4.556 0.000 0.000 0.275 85 H C 2.308 177.868 175.328 0.386 0.000 0.984 85 H CA 1.645 57.833 56.048 0.233 0.000 1.264 85 H CB -0.294 29.609 29.762 0.235 0.000 1.432 85 H HN 0.617 nan 8.280 nan 0.000 0.549 86 T N -3.311 111.526 114.554 0.472 0.000 2.955 86 T HA 0.104 4.454 4.350 0.000 0.000 0.251 86 T C 1.088 175.922 174.700 0.223 0.000 1.002 86 T CA -0.144 62.194 62.100 0.396 0.000 0.970 86 T CB 0.017 69.063 68.868 0.296 0.000 1.091 86 T HN 0.024 nan 8.240 nan 0.000 0.495 87 S N 1.586 117.395 115.700 0.183 0.000 2.592 87 S HA 0.428 4.898 4.470 0.000 0.000 0.305 87 S C 1.190 175.660 174.600 -0.216 0.000 1.118 87 S CA -0.597 57.570 58.200 -0.055 0.000 1.075 87 S CB 0.187 63.351 63.200 -0.061 0.000 1.107 87 S HN 0.262 nan 8.310 nan 0.000 0.503 88 V N 5.282 124.928 119.914 -0.447 0.000 2.407 88 V HA -0.165 3.955 4.120 0.000 0.000 0.248 88 V C 2.712 178.681 176.094 -0.209 0.000 1.055 88 V CA 2.191 64.218 62.300 -0.456 0.000 1.049 88 V CB -1.137 30.416 31.823 -0.450 0.000 0.662 88 V HN 0.891 nan 8.190 nan 0.000 0.455 89 A N -0.106 122.608 122.820 -0.177 0.000 1.908 89 A HA -0.199 4.121 4.320 0.000 0.000 0.218 89 A C 2.191 179.715 177.584 -0.099 0.000 1.181 89 A CA 2.024 53.982 52.037 -0.131 0.000 0.627 89 A CB -0.506 18.401 19.000 -0.156 0.000 0.818 89 A HN 0.515 nan 8.150 nan 0.000 0.445 90 I N -0.898 119.612 120.570 -0.100 0.000 2.353 90 I HA -0.168 4.002 4.170 0.000 0.000 0.248 90 I C 2.381 178.491 176.117 -0.012 0.000 1.119 90 I CA 0.928 62.194 61.300 -0.057 0.000 1.417 90 I CB -0.162 37.812 38.000 -0.042 0.000 1.078 90 I HN 0.437 nan 8.210 nan 0.000 0.421 91 L N 0.808 122.026 121.223 -0.009 0.000 2.046 91 L HA -0.231 4.109 4.340 0.000 0.000 0.208 91 L C 1.846 178.727 176.870 0.019 0.000 1.077 91 L CA 2.072 56.928 54.840 0.026 0.000 0.747 91 L CB -0.836 41.251 42.059 0.047 0.000 0.896 91 L HN 0.149 nan 8.230 nan 0.000 0.432 92 D N 0.018 120.415 120.400 -0.005 0.000 2.178 92 D HA -0.088 4.552 4.640 0.000 0.000 0.202 92 D C 2.226 178.550 176.300 0.040 0.000 0.974 92 D CA 1.394 55.400 54.000 0.010 0.000 0.841 92 D CB -0.164 40.633 40.800 -0.006 0.000 0.953 92 D HN 0.529 nan 8.370 nan 0.000 0.478 93 A N 0.640 123.492 122.820 0.054 0.000 1.902 93 A HA -0.120 4.200 4.320 0.000 0.000 0.217 93 A C 2.331 179.974 177.584 0.099 0.000 1.181 93 A CA 0.892 53.004 52.037 0.126 0.000 0.623 93 A CB -0.759 18.292 19.000 0.085 0.000 0.818 93 A HN 0.217 nan 8.150 nan 0.000 0.443 94 L N -0.311 120.948 121.223 0.060 0.000 2.131 94 L HA -0.161 4.179 4.340 0.000 0.000 0.210 94 L C 1.890 178.785 176.870 0.041 0.000 1.092 94 L CA 0.977 55.846 54.840 0.049 0.000 0.759 94 L CB -0.557 41.525 42.059 0.038 0.000 0.903 94 L HN 0.320 nan 8.230 nan 0.000 0.435 95 N N -0.565 118.158 118.700 0.037 0.000 2.459 95 N HA -0.105 4.635 4.740 0.000 0.000 0.181 95 N C 1.838 177.360 175.510 0.020 0.000 1.046 95 N CA 1.483 54.550 53.050 0.029 0.000 0.904 95 N CB -0.237 38.267 38.487 0.028 0.000 0.964 95 N HN 0.414 nan 8.380 nan 0.000 0.444 96 T N -3.817 110.750 114.554 0.021 0.000 3.118 96 T HA 0.039 4.389 4.350 0.000 0.000 0.260 96 T C 0.975 175.672 174.700 -0.005 0.000 1.139 96 T CA -0.016 62.081 62.100 -0.004 0.000 1.085 96 T CB -0.450 68.395 68.868 -0.038 0.000 0.934 96 T HN 0.109 nan 8.240 nan 0.000 0.518 97 C N 2.134 121.440 119.300 0.011 0.000 3.164 97 C HA 0.369 4.829 4.460 0.000 0.000 0.250 97 C C 1.232 176.233 174.990 0.017 0.000 1.151 97 C CA -1.063 57.963 59.018 0.013 0.000 1.449 97 C CB -0.439 27.313 27.740 0.020 0.000 1.825 97 C HN 0.373 nan 8.230 nan 0.000 0.478 98 D N 2.044 122.452 120.400 0.013 0.000 2.192 98 D HA -0.156 4.484 4.640 0.000 0.000 0.189 98 D C 2.042 178.352 176.300 0.015 0.000 1.007 98 D CA 2.345 56.354 54.000 0.014 0.000 0.859 98 D CB -0.063 40.743 40.800 0.011 0.000 0.936 98 D HN 0.797 nan 8.370 nan 0.000 0.447 99 G N -0.183 108.626 108.800 0.015 0.000 2.572 99 G HA2 -0.053 3.908 3.960 0.000 0.000 0.216 99 G HA3 -0.053 3.908 3.960 0.000 0.000 0.216 99 G C 0.662 175.573 174.900 0.019 0.000 1.133 99 G CA -0.311 44.798 45.100 0.015 0.000 0.791 99 G HN 0.194 nan 8.290 nan 0.000 0.538 100 L N 2.355 123.592 121.223 0.023 0.000 2.562 100 L HA 0.299 4.639 4.340 0.000 0.000 0.271 100 L C -2.081 174.804 176.870 0.024 0.000 1.167 100 L CA -1.895 52.962 54.840 0.029 0.000 0.917 100 L CB 0.539 42.620 42.059 0.036 0.000 1.187 100 L HN -0.129 nan 8.230 nan 0.000 0.482 101 P HA 0.151 nan 4.420 nan 0.000 0.271 101 P C -1.234 176.076 177.300 0.017 0.000 1.220 101 P CA 0.007 63.117 63.100 0.017 0.000 0.768 101 P CB 0.869 32.577 31.700 0.014 0.000 0.848 102 V N 4.866 124.788 119.914 0.012 0.000 2.638 102 V HA 0.375 4.495 4.120 0.000 0.000 0.306 102 V C -0.259 175.835 176.094 0.000 0.000 1.052 102 V CA -0.626 61.678 62.300 0.007 0.000 0.885 102 V CB 2.555 34.384 31.823 0.010 0.000 0.999 102 V HN 0.175 nan 8.190 nan 0.000 0.424 103 V N 3.756 123.663 119.914 -0.011 0.000 2.483 103 V HA 0.432 4.552 4.120 0.000 0.000 0.297 103 V C -0.126 175.935 176.094 -0.055 0.000 1.027 103 V CA -0.651 61.638 62.300 -0.018 0.000 0.855 103 V CB 1.826 33.645 31.823 -0.007 0.000 0.995 103 V HN 0.954 nan 8.190 nan 0.000 0.424 104 E N 3.606 123.770 120.200 -0.059 0.000 2.259 104 E HA 0.588 4.938 4.350 0.000 0.000 0.281 104 E C -1.443 175.047 176.600 -0.184 0.000 1.027 104 E CA -0.332 55.992 56.400 -0.126 0.000 0.838 104 E CB 1.688 31.349 29.700 -0.065 0.000 1.066 104 E HN 0.487 nan 8.360 nan 0.000 0.401 105 V N 5.249 124.947 119.914 -0.361 0.000 2.604 105 V HA 0.302 4.422 4.120 0.000 0.000 0.305 105 V C -0.754 174.974 176.094 -0.610 0.000 1.043 105 V CA -0.797 61.258 62.300 -0.408 0.000 0.888 105 V CB 1.817 33.289 31.823 -0.585 0.000 0.995 105 V HN 0.703 nan 8.190 nan 0.000 0.429 106 H N 4.659 123.667 119.070 -0.102 0.000 2.658 106 H HA 0.473 5.029 4.556 0.000 0.000 0.337 106 H C 0.765 176.081 175.328 -0.019 0.000 1.009 106 H CA -0.477 55.547 56.048 -0.039 0.000 1.231 106 H CB 2.381 32.126 29.762 -0.028 0.000 1.508 106 H HN 0.510 nan 8.280 nan 0.000 0.517 107 I N 1.453 122.104 120.570 0.135 0.000 2.127 107 I HA -0.224 3.946 4.170 0.000 0.000 0.241 107 I C 1.403 177.516 176.117 -0.007 0.000 1.075 107 I CA 1.179 62.550 61.300 0.119 0.000 1.334 107 I CB 0.015 38.188 38.000 0.288 0.000 1.040 107 I HN 0.412 nan 8.210 nan 0.000 0.405 108 S N 1.157 116.800 115.700 -0.095 0.000 2.617 108 S HA 0.104 4.574 4.470 0.000 0.000 0.269 108 S C 0.158 174.709 174.600 -0.082 0.000 1.292 108 S CA -0.730 57.349 58.200 -0.201 0.000 1.010 108 S CB 1.085 64.057 63.200 -0.380 0.000 0.944 108 S HN 0.246 nan 8.310 nan 0.000 0.536 109 N N 1.836 120.484 118.700 -0.088 0.000 2.508 109 N HA 0.096 4.836 4.740 0.000 0.000 0.253 109 N C 1.172 176.600 175.510 -0.136 0.000 1.145 109 N CA -0.714 52.303 53.050 -0.054 0.000 0.973 109 N CB -0.472 38.008 38.487 -0.011 0.000 1.305 109 N HN 0.778 nan 8.380 nan 0.000 0.506 110 I N 0.399 120.811 120.570 -0.262 0.000 2.423 110 I HA -0.228 3.942 4.170 0.000 0.000 0.254 110 I C 1.121 176.992 176.117 -0.409 0.000 1.151 110 I CA 1.201 62.282 61.300 -0.365 0.000 1.421 110 I CB -0.346 37.364 38.000 -0.483 0.000 1.079 110 I HN 0.367 nan 8.210 nan 0.000 0.431 111 H N 1.421 120.386 119.070 -0.176 0.000 2.521 111 H HA -0.005 4.551 4.556 0.000 0.000 0.286 111 H C 1.519 176.661 175.328 -0.310 0.000 1.034 111 H CA 1.144 56.962 56.048 -0.384 0.000 1.278 111 H CB -0.152 29.437 29.762 -0.289 0.000 1.386 111 H HN 0.657 nan 8.280 nan 0.000 0.567 112 Q N 0.317 120.075 119.800 -0.071 0.000 2.360 112 Q HA 0.113 4.453 4.340 0.000 0.000 0.202 112 Q C 0.805 176.804 176.000 -0.001 0.000 0.915 112 Q CA 0.002 55.787 55.803 -0.030 0.000 0.943 112 Q CB 0.856 29.574 28.738 -0.034 0.000 1.064 112 Q HN 0.369 nan 8.270 nan 0.000 0.511 113 R N 0.462 120.967 120.500 0.009 0.000 2.751 113 R HA 0.269 4.609 4.340 0.000 0.000 0.217 113 R C -0.231 176.010 176.300 -0.099 0.000 1.436 113 R CA -0.817 55.248 56.100 -0.059 0.000 1.006 113 R CB 0.329 30.544 30.300 -0.141 0.000 2.065 113 R HN -0.016 nan 8.270 nan 0.000 0.525 114 E N 1.500 121.491 120.200 -0.348 0.000 2.418 114 E HA -0.013 4.337 4.350 0.000 0.000 0.261 114 E C -1.901 174.210 176.600 -0.816 0.000 1.070 114 E CA -0.891 55.198 56.400 -0.519 0.000 0.931 114 E CB 0.105 29.372 29.700 -0.720 0.000 0.954 114 E HN 0.242 nan 8.360 nan 0.000 0.439 115 P HA -0.202 nan 4.420 nan 0.000 0.216 115 P C 0.822 177.705 177.300 -0.696 0.000 1.150 115 P CA 1.200 63.724 63.100 -0.959 0.000 0.843 115 P CB -0.049 31.441 31.700 -0.350 0.000 0.787 116 F N -0.795 118.930 119.950 -0.374 0.000 2.451 116 F HA 0.020 4.547 4.527 0.000 0.000 0.299 116 F C 1.661 177.213 175.800 -0.414 0.000 1.101 116 F CA 0.682 58.514 58.000 -0.279 0.000 1.436 116 F CB -1.210 37.673 39.000 -0.193 0.000 1.074 116 F HN -0.227 nan 8.300 nan 0.000 0.553 117 R N -0.254 119.676 120.500 -0.950 0.000 2.297 117 R HA 0.064 4.404 4.340 0.000 0.000 0.197 117 R C 1.462 177.592 176.300 -0.283 0.000 0.943 117 R CA 0.620 56.142 56.100 -0.963 0.000 1.038 117 R CB -0.693 29.157 30.300 -0.750 0.000 0.957 117 R HN 0.548 nan 8.270 nan 0.000 0.484 118 H N -0.987 117.936 119.070 -0.245 0.000 2.457 118 H HA -0.039 4.517 4.556 0.000 0.000 0.294 118 H C 0.661 176.000 175.328 0.020 0.000 1.064 118 H CA 0.351 56.331 56.048 -0.113 0.000 1.330 118 H CB 0.199 29.959 29.762 -0.003 0.000 1.395 118 H HN 0.142 nan 8.280 nan 0.000 0.541 119 H N 0.596 119.729 119.070 0.105 0.000 2.458 119 H HA 0.297 4.853 4.556 0.000 0.000 0.330 119 H C -0.944 174.450 175.328 0.110 0.000 1.111 119 H CA -0.341 55.745 56.048 0.064 0.000 1.245 119 H CB 1.781 31.526 29.762 -0.030 0.000 1.456 119 H HN 0.061 nan 8.280 nan 0.000 0.488 120 S N 4.292 119.584 115.700 -0.679 0.000 2.532 120 S HA 0.185 4.656 4.470 0.000 0.000 0.299 120 S C 0.020 174.196 174.600 -0.707 0.000 1.105 120 S CA -0.652 57.246 58.200 -0.502 0.000 1.018 120 S CB 0.676 63.773 63.200 -0.171 0.000 1.021 120 S HN 0.597 nan 8.310 nan 0.000 0.483 121 Y N 3.225 123.325 120.300 -0.332 0.000 2.293 121 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 121 Y C 2.332 178.202 175.900 -0.049 0.000 1.137 121 Y CA 1.200 59.244 58.100 -0.093 0.000 1.202 121 Y CB -0.285 38.204 38.460 0.048 0.000 0.990 121 Y HN 0.590 nan 8.280 nan 0.000 0.537 122 V N -1.363 118.606 119.914 0.091 0.000 2.626 122 V HA -0.234 3.887 4.120 0.000 0.000 0.252 122 V C 2.106 178.226 176.094 0.044 0.000 1.067 122 V CA 1.863 64.203 62.300 0.066 0.000 1.081 122 V CB -0.689 31.161 31.823 0.045 0.000 0.686 122 V HN 0.331 nan 8.190 nan 0.000 0.468 123 S N 0.601 116.312 115.700 0.018 0.000 2.419 123 S HA -0.218 4.252 4.470 0.000 0.000 0.235 123 S C 1.946 176.567 174.600 0.035 0.000 1.019 123 S CA 1.398 59.612 58.200 0.024 0.000 0.982 123 S CB -0.293 62.913 63.200 0.010 0.000 0.789 123 S HN 0.804 nan 8.310 nan 0.000 0.490 124 Q N 0.844 120.675 119.800 0.050 0.000 2.369 124 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 124 Q C 1.861 177.896 176.000 0.057 0.000 0.963 124 Q CA 0.961 56.804 55.803 0.065 0.000 0.894 124 Q CB -0.211 28.585 28.738 0.097 0.000 0.965 124 Q HN 0.432 nan 8.270 nan 0.000 0.475 125 R N 1.305 121.837 120.500 0.054 0.000 2.221 125 R HA 0.287 4.627 4.340 0.000 0.000 0.195 125 R C 0.340 176.660 176.300 0.032 0.000 0.956 125 R CA 0.795 56.921 56.100 0.043 0.000 1.064 125 R CB -0.204 30.124 30.300 0.046 0.000 1.049 125 R HN 0.132 nan 8.270 nan 0.000 0.534 126 A N 1.472 124.310 122.820 0.029 0.000 2.540 126 A HA 0.051 4.372 4.320 0.000 0.000 0.239 126 A C 0.219 177.814 177.584 0.018 0.000 1.061 126 A CA 0.237 52.286 52.037 0.019 0.000 0.758 126 A CB 0.119 19.128 19.000 0.015 0.000 0.991 126 A HN 0.482 nan 8.150 nan 0.000 0.502 127 D N 1.752 122.160 120.400 0.013 0.000 2.084 127 D HA -0.017 4.623 4.640 0.000 0.000 0.194 127 D C 1.051 177.357 176.300 0.011 0.000 0.990 127 D CA 2.087 56.093 54.000 0.011 0.000 0.826 127 D CB 0.010 40.815 40.800 0.008 0.000 0.971 127 D HN 0.691 nan 8.370 nan 0.000 0.453 128 G N -0.730 108.076 108.800 0.010 0.000 2.574 128 G HA2 0.526 4.486 3.960 0.000 0.000 0.299 128 G HA3 0.526 4.486 3.960 0.000 0.000 0.299 128 G C -1.388 173.523 174.900 0.018 0.000 1.298 128 G CA -0.379 44.728 45.100 0.012 0.000 0.952 128 G HN -0.023 nan 8.290 nan 0.000 0.477 129 V N 0.517 120.450 119.914 0.031 0.000 2.569 129 V HA 0.484 4.605 4.120 0.000 0.000 0.301 129 V C -0.596 175.542 176.094 0.073 0.000 1.044 129 V CA -0.686 61.646 62.300 0.054 0.000 0.874 129 V CB 1.638 33.511 31.823 0.084 0.000 1.002 129 V HN 0.597 nan 8.190 nan 0.000 0.424 130 V N 3.813 123.770 119.914 0.073 0.000 2.409 130 V HA 0.912 5.032 4.120 0.000 0.000 0.291 130 V C 0.223 176.391 176.094 0.124 0.000 1.020 130 V CA -0.248 62.115 62.300 0.105 0.000 0.848 130 V CB 1.665 33.565 31.823 0.128 0.000 0.990 130 V HN 1.050 nan 8.190 nan 0.000 0.430 131 A N 3.176 126.084 122.820 0.148 0.000 2.414 131 A HA 0.789 5.110 4.320 0.000 0.000 0.306 131 A C 0.773 178.423 177.584 0.110 0.000 1.054 131 A CA -0.032 52.098 52.037 0.155 0.000 0.724 131 A CB 1.612 20.715 19.000 0.172 0.000 1.267 131 A HN 2.006 nan 8.150 nan 0.000 0.418 132 G N -0.265 108.579 108.800 0.074 0.000 2.153 132 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 132 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 132 G C 0.646 175.576 174.900 0.051 0.000 0.994 132 G CA 0.554 45.676 45.100 0.036 0.000 0.698 132 G HN 1.275 nan 8.290 nan 0.000 0.521 133 C N 0.962 120.306 119.300 0.074 0.000 2.614 133 C HA 0.615 5.075 4.460 0.000 0.000 0.299 133 C C 2.020 177.018 174.990 0.013 0.000 1.293 133 C CA 0.241 59.307 59.018 0.081 0.000 1.713 133 C CB -1.440 26.413 27.740 0.188 0.000 1.890 133 C HN 1.926 nan 8.230 nan 0.000 0.602 134 G N 1.388 110.200 108.800 0.021 0.000 2.601 134 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 134 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 134 G C 0.786 175.733 174.900 0.078 0.000 1.294 134 G CA 0.499 45.620 45.100 0.034 0.000 0.912 134 G HN 1.007 nan 8.290 nan 0.000 0.574 135 V N -1.882 118.096 119.914 0.107 0.000 2.759 135 V HA -0.062 4.058 4.120 0.000 0.000 0.256 135 V C 2.471 178.625 176.094 0.100 0.000 1.080 135 V CA 2.959 65.371 62.300 0.187 0.000 1.101 135 V CB -0.610 31.265 31.823 0.087 0.000 0.698 135 V HN 0.883 nan 8.190 nan 0.000 0.477 136 Q N 1.238 120.997 119.800 -0.068 0.000 2.181 136 Q HA -0.116 4.224 4.340 0.000 0.000 0.205 136 Q C 2.182 177.838 176.000 -0.573 0.000 0.980 136 Q CA 1.942 57.560 55.803 -0.307 0.000 0.862 136 Q CB -0.676 27.844 28.738 -0.362 0.000 0.905 136 Q HN 0.746 nan 8.270 nan 0.000 0.429 137 G N -0.530 108.075 108.800 -0.325 0.000 2.462 137 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 137 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 137 G C 0.736 175.564 174.900 -0.121 0.000 1.121 137 G CA 0.880 45.850 45.100 -0.217 0.000 0.758 137 G HN 0.412 nan 8.290 nan 0.000 0.559 138 Y N 0.293 120.538 120.300 -0.092 0.000 2.242 138 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 138 Y C 2.965 178.860 175.900 -0.009 0.000 1.137 138 Y CA 0.733 58.824 58.100 -0.015 0.000 1.181 138 Y CB -0.420 38.061 38.460 0.035 0.000 0.989 138 Y HN 0.061 nan 8.280 nan 0.000 0.527 139 V N -0.754 119.207 119.914 0.079 0.000 2.343 139 V HA -0.281 3.839 4.120 0.000 0.000 0.247 139 V C 1.999 178.187 176.094 0.156 0.000 1.051 139 V CA 1.521 63.860 62.300 0.065 0.000 1.036 139 V CB -0.772 31.035 31.823 -0.027 0.000 0.654 139 V HN 0.244 nan 8.190 nan 0.000 0.451 140 F N 1.565 121.559 119.950 0.073 0.000 2.134 140 F HA -0.026 4.502 4.527 0.000 0.000 0.299 140 F C 2.435 178.247 175.800 0.019 0.000 1.097 140 F CA 1.028 59.051 58.000 0.039 0.000 1.264 140 F CB -1.744 37.271 39.000 0.025 0.000 1.001 140 F HN 0.203 nan 8.300 nan 0.000 0.479 141 G N 0.069 108.978 108.800 0.183 0.000 2.421 141 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 141 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 141 G C 1.943 176.892 174.900 0.082 0.000 1.171 141 G CA 1.200 46.353 45.100 0.089 0.000 0.775 141 G HN 0.258 nan 8.290 nan 0.000 0.543 142 V N 0.864 120.841 119.914 0.105 0.000 2.332 142 V HA -0.207 3.913 4.120 0.000 0.000 0.248 142 V C 2.722 178.830 176.094 0.024 0.000 1.055 142 V CA 2.345 64.695 62.300 0.083 0.000 1.038 142 V CB -0.520 31.375 31.823 0.119 0.000 0.651 142 V HN 0.498 nan 8.190 nan 0.000 0.450 143 E N -0.289 119.946 120.200 0.059 0.000 2.110 143 E HA -0.270 4.081 4.350 0.000 0.000 0.193 143 E C 2.363 178.932 176.600 -0.052 0.000 0.988 143 E CA 1.283 57.675 56.400 -0.014 0.000 0.804 143 E CB -0.167 29.601 29.700 0.113 0.000 0.745 143 E HN 0.397 nan 8.360 nan 0.000 0.458 144 R N 1.038 121.541 120.500 0.005 0.000 2.075 144 R HA -0.105 4.236 4.340 0.000 0.000 0.232 144 R C 2.074 178.357 176.300 -0.028 0.000 1.126 144 R CA 1.067 57.160 56.100 -0.011 0.000 0.963 144 R CB -0.294 30.013 30.300 0.011 0.000 0.858 144 R HN 0.076 nan 8.270 nan 0.000 0.435 145 I N 1.013 121.572 120.570 -0.020 0.000 2.179 145 I HA -0.186 3.984 4.170 0.000 0.000 0.242 145 I C 2.272 178.357 176.117 -0.052 0.000 1.088 145 I CA 1.629 62.918 61.300 -0.018 0.000 1.357 145 I CB -1.564 36.439 38.000 0.004 0.000 1.051 145 I HN 0.335 nan 8.210 nan 0.000 0.409 146 A N 0.967 123.717 122.820 -0.117 0.000 1.892 146 A HA -0.203 4.118 4.320 0.000 0.000 0.218 146 A C 2.574 180.076 177.584 -0.136 0.000 1.188 146 A CA 2.429 54.347 52.037 -0.199 0.000 0.631 146 A CB -0.901 17.759 19.000 -0.566 0.000 0.822 146 A HN 0.435 nan 8.150 nan 0.000 0.447 147 A N -0.613 122.134 122.820 -0.120 0.000 1.902 147 A HA 0.004 4.324 4.320 0.000 0.000 0.217 147 A C 2.163 179.728 177.584 -0.031 0.000 1.181 147 A CA 1.498 53.500 52.037 -0.059 0.000 0.623 147 A CB -0.533 18.441 19.000 -0.045 0.000 0.818 147 A HN 0.479 nan 8.150 nan 0.000 0.443 148 L N -1.188 120.019 121.223 -0.027 0.000 2.179 148 L HA -0.073 4.267 4.340 0.000 0.000 0.208 148 L C 2.950 179.816 176.870 -0.006 0.000 1.096 148 L CA 0.831 55.664 54.840 -0.012 0.000 0.779 148 L CB -0.364 41.691 42.059 -0.006 0.000 0.922 148 L HN 0.430 nan 8.230 nan 0.000 0.443 149 A N 0.102 122.916 122.820 -0.009 0.000 1.935 149 A HA 0.136 4.456 4.320 0.000 0.000 0.214 149 A C 1.835 179.421 177.584 0.002 0.000 1.178 149 A CA 0.929 52.966 52.037 0.001 0.000 0.640 149 A CB -0.868 18.135 19.000 0.005 0.000 0.825 149 A HN 0.357 nan 8.150 nan 0.000 0.447 150 G N -0.731 108.068 108.800 -0.002 0.000 2.421 150 G HA2 0.443 4.403 3.960 0.000 0.000 0.238 150 G HA3 0.443 4.403 3.960 0.000 0.000 0.238 150 G C 0.256 175.161 174.900 0.008 0.000 1.544 150 G CA 0.592 45.696 45.100 0.007 0.000 1.044 150 G HN 1.255 nan 8.290 nan 0.000 0.537 151 A N 0.000 122.827 122.820 0.011 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.043 52.037 0.010 0.000 0.836 151 A CB 0.000 19.006 19.000 0.011 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486