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 2p7l_1_E DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 I N 2.126 122.687 120.570 -0.015 0.000 2.416 2 I HA 0.227 4.393 4.170 -0.006 0.000 0.288 2 I C 0.925 177.035 176.117 -0.012 0.000 1.051 2 I CA 0.186 61.476 61.300 -0.017 0.000 1.375 2 I CB 1.227 39.211 38.000 -0.027 0.000 1.407 2 I HN 0.932 nan 8.210 nan 0.000 0.516 3 S N 4.098 119.794 115.700 -0.006 0.000 2.387 3 S HA 0.178 4.644 4.470 -0.006 0.000 0.226 3 S C 0.947 175.546 174.600 -0.001 0.000 1.026 3 S CA 0.888 59.088 58.200 0.000 0.000 0.972 3 S CB 0.227 63.432 63.200 0.010 0.000 0.814 3 S HN 0.985 nan 8.310 nan 0.000 0.477 4 G N 0.228 109.024 108.800 -0.006 0.000 2.368 4 G HA2 0.307 4.264 3.960 -0.006 0.000 0.269 4 G HA3 0.307 4.264 3.960 -0.006 0.000 0.269 4 G C -1.990 172.898 174.900 -0.019 0.000 1.291 4 G CA -0.906 44.188 45.100 -0.010 0.000 0.903 4 G HN 0.211 nan 8.290 nan 0.000 0.483 5 L N 1.397 122.609 121.223 -0.017 0.000 2.319 5 L HA 0.686 5.022 4.340 -0.006 0.000 0.280 5 L C 1.613 178.484 176.870 0.002 0.000 1.099 5 L CA 1.089 55.907 54.840 -0.037 0.000 0.828 5 L CB 1.436 43.472 42.059 -0.039 0.000 1.150 5 L HN 0.765 nan 8.230 nan 0.000 0.442 6 S N 4.114 119.788 115.700 -0.043 0.000 2.355 6 S HA 0.129 4.595 4.470 -0.006 0.000 0.216 6 S C 0.242 174.874 174.600 0.055 0.000 1.037 6 S CA 0.788 59.017 58.200 0.049 0.000 0.955 6 S CB -0.133 63.062 63.200 -0.008 0.000 0.877 6 S HN 0.907 nan 8.310 nan 0.000 0.488 7 H N -1.668 117.223 119.070 -0.298 0.000 2.935 7 H HA 0.427 4.979 4.556 -0.006 0.000 0.297 7 H C -1.766 173.350 175.328 -0.353 0.000 1.423 7 H CA -0.924 54.846 56.048 -0.463 0.000 1.161 7 H CB 0.011 28.974 29.762 -1.333 0.000 1.841 7 H HN 0.288 nan 8.280 nan 0.000 0.506 8 I N 1.448 121.883 120.570 -0.225 0.000 2.474 8 I HA 0.332 4.498 4.170 -0.006 0.000 0.294 8 I C -0.271 175.815 176.117 -0.052 0.000 1.005 8 I CA -0.512 60.681 61.300 -0.178 0.000 1.113 8 I CB 2.225 40.167 38.000 -0.097 0.000 1.289 8 I HN 0.522 nan 8.210 nan 0.000 0.436 9 T N 6.877 121.401 114.554 -0.050 0.000 2.807 9 T HA 0.674 5.020 4.350 -0.006 0.000 0.279 9 T C -0.437 174.277 174.700 0.023 0.000 0.993 9 T CA -0.470 61.652 62.100 0.037 0.000 0.970 9 T CB 1.136 70.039 68.868 0.059 0.000 0.950 9 T HN 0.262 nan 8.240 nan 0.000 0.441 10 L N 3.545 124.798 121.223 0.050 0.000 2.370 10 L HA 0.634 4.970 4.340 -0.006 0.000 0.266 10 L C -0.821 176.122 176.870 0.122 0.000 1.002 10 L CA -1.308 53.531 54.840 -0.003 0.000 0.818 10 L CB 1.886 43.790 42.059 -0.258 0.000 1.325 10 L HN 0.369 nan 8.230 nan 0.000 0.418 11 I N 3.292 123.991 120.570 0.214 0.000 2.412 11 I HA 0.570 4.736 4.170 -0.006 0.000 0.296 11 I C -0.067 176.229 176.117 0.298 0.000 0.987 11 I CA -0.656 60.775 61.300 0.219 0.000 1.180 11 I CB 1.790 39.892 38.000 0.170 0.000 1.340 11 I HN 0.315 nan 8.210 nan 0.000 0.455 12 V N 2.908 122.962 119.914 0.234 0.000 2.971 12 V HA 0.508 4.624 4.120 -0.006 0.000 0.309 12 V C 0.661 176.854 176.094 0.165 0.000 1.130 12 V CA -0.983 61.458 62.300 0.235 0.000 0.964 12 V CB 2.218 34.200 31.823 0.264 0.000 1.029 12 V HN 0.795 nan 8.190 nan 0.000 0.427 13 K N 0.854 121.337 120.400 0.138 0.000 2.097 13 K HA -0.050 4.267 4.320 -0.006 0.000 0.205 13 K C 0.385 177.037 176.600 0.086 0.000 1.050 13 K CA 1.837 58.181 56.287 0.094 0.000 0.938 13 K CB 0.213 32.754 32.500 0.068 0.000 0.718 13 K HN 0.922 nan 8.250 nan 0.000 0.442 14 D N 0.579 121.040 120.400 0.101 0.000 2.389 14 D HA 0.011 4.647 4.640 -0.006 0.000 0.256 14 D C 0.527 176.902 176.300 0.125 0.000 1.239 14 D CA -0.297 53.752 54.000 0.082 0.000 0.925 14 D CB 1.321 42.137 40.800 0.027 0.000 1.145 14 D HN -0.002 nan 8.370 nan 0.000 0.542 15 L N 4.696 126.001 121.223 0.137 0.000 2.043 15 L HA -0.118 4.218 4.340 -0.006 0.000 0.212 15 L C 1.559 178.539 176.870 0.183 0.000 1.075 15 L CA 1.954 56.902 54.840 0.180 0.000 0.752 15 L CB -0.690 41.470 42.059 0.169 0.000 0.891 15 L HN 0.436 nan 8.230 nan 0.000 0.432 16 N N -0.993 117.785 118.700 0.130 0.000 2.069 16 N HA -0.228 4.508 4.740 -0.006 0.000 0.191 16 N C 1.703 177.292 175.510 0.132 0.000 1.031 16 N CA 1.519 54.641 53.050 0.120 0.000 0.852 16 N CB -0.106 38.424 38.487 0.072 0.000 1.018 16 N HN 0.385 nan 8.380 nan 0.000 0.423 17 K N 0.185 120.643 120.400 0.097 0.000 2.026 17 K HA -0.057 4.259 4.320 -0.006 0.000 0.208 17 K C 2.104 178.884 176.600 0.299 0.000 1.048 17 K CA 1.395 57.731 56.287 0.082 0.000 0.929 17 K CB -0.209 32.202 32.500 -0.150 0.000 0.713 17 K HN 0.171 nan 8.250 nan 0.000 0.439 18 T N 0.795 115.551 114.554 0.337 0.000 2.746 18 T HA -0.127 4.219 4.350 -0.006 0.000 0.267 18 T C 1.913 176.817 174.700 0.339 0.000 1.039 18 T CA 1.765 64.115 62.100 0.417 0.000 1.142 18 T CB -0.383 68.681 68.868 0.326 0.000 0.866 18 T HN 0.277 nan 8.240 nan 0.000 0.444 19 T N 2.093 116.809 114.554 0.270 0.000 2.684 19 T HA -0.082 4.264 4.350 -0.006 0.000 0.267 19 T C 2.415 177.232 174.700 0.195 0.000 1.036 19 T CA 1.272 63.518 62.100 0.243 0.000 1.148 19 T CB -0.606 68.488 68.868 0.378 0.000 0.863 19 T HN 0.452 nan 8.240 nan 0.000 0.436 20 A N 1.052 124.002 122.820 0.217 0.000 1.902 20 A HA -0.048 4.269 4.320 -0.006 0.000 0.217 20 A C 2.025 179.708 177.584 0.165 0.000 1.181 20 A CA 1.539 53.679 52.037 0.172 0.000 0.623 20 A CB -0.973 18.125 19.000 0.164 0.000 0.818 20 A HN 0.517 nan 8.150 nan 0.000 0.443 21 F N 0.703 120.717 119.950 0.107 0.000 2.075 21 F HA -0.155 4.368 4.527 -0.006 0.000 0.297 21 F C 1.879 177.600 175.800 -0.130 0.000 1.113 21 F CA 1.893 59.908 58.000 0.026 0.000 1.218 21 F CB -0.362 38.693 39.000 0.092 0.000 0.984 21 F HN 0.140 nan 8.300 nan 0.000 0.472 22 L N -0.014 121.129 121.223 -0.133 0.000 2.046 22 L HA -0.232 4.104 4.340 -0.006 0.000 0.208 22 L C 2.538 179.269 176.870 -0.232 0.000 1.077 22 L CA 1.570 56.236 54.840 -0.290 0.000 0.747 22 L CB -0.897 40.970 42.059 -0.320 0.000 0.896 22 L HN 0.269 nan 8.230 nan 0.000 0.432 23 Q N -0.492 119.246 119.800 -0.103 0.000 2.167 23 Q HA -0.141 4.196 4.340 -0.006 0.000 0.202 23 Q C 1.972 177.919 176.000 -0.089 0.000 0.970 23 Q CA 1.036 56.829 55.803 -0.017 0.000 0.855 23 Q CB -0.022 28.765 28.738 0.080 0.000 0.911 23 Q HN 0.492 nan 8.270 nan 0.000 0.438 24 N N 0.625 119.232 118.700 -0.156 0.000 2.092 24 N HA -0.108 4.628 4.740 -0.006 0.000 0.189 24 N C 1.689 177.018 175.510 -0.302 0.000 1.040 24 N CA 0.952 53.890 53.050 -0.187 0.000 0.845 24 N CB -0.102 38.296 38.487 -0.149 0.000 1.017 24 N HN 0.147 nan 8.380 nan 0.000 0.426 25 I N -0.248 119.979 120.570 -0.571 0.000 2.480 25 I HA 0.026 4.192 4.170 -0.006 0.000 0.251 25 I C 0.864 176.679 176.117 -0.504 0.000 1.124 25 I CA 1.003 61.892 61.300 -0.684 0.000 1.444 25 I CB -0.041 37.240 38.000 -1.200 0.000 1.098 25 I HN -0.004 nan 8.210 nan 0.000 0.428 26 F N 0.439 120.196 119.950 -0.321 0.000 2.641 26 F HA 0.262 4.785 4.527 -0.007 0.000 0.302 26 F C 0.586 176.273 175.800 -0.188 0.000 1.098 26 F CA -0.544 57.275 58.000 -0.301 0.000 1.318 26 F CB -0.326 38.388 39.000 -0.476 0.000 1.035 26 F HN -0.044 nan 8.300 nan 0.000 0.551 27 N N 1.173 119.873 118.700 -0.000 0.000 2.716 27 N HA -0.216 4.521 4.740 -0.006 0.000 0.250 27 N C -0.011 175.532 175.510 0.055 0.000 1.033 27 N CA 0.583 53.642 53.050 0.015 0.000 0.727 27 N CB -1.204 37.296 38.487 0.021 0.000 0.950 27 N HN 0.339 nan 8.380 nan 0.000 0.541 28 A N 0.264 123.128 122.820 0.073 0.000 2.488 28 A HA 0.216 4.533 4.320 -0.006 0.000 0.249 28 A C 0.687 178.424 177.584 0.255 0.000 1.083 28 A CA -0.090 52.041 52.037 0.158 0.000 0.768 28 A CB 0.256 19.316 19.000 0.101 0.000 1.017 28 A HN 0.366 nan 8.150 nan 0.000 0.496 29 E N 2.701 123.055 120.200 0.257 0.000 2.046 29 E HA 0.220 4.566 4.350 -0.006 0.000 0.279 29 E C -0.102 176.631 176.600 0.223 0.000 0.989 29 E CA -0.351 56.170 56.400 0.202 0.000 0.798 29 E CB 0.431 30.203 29.700 0.119 0.000 1.086 29 E HN 0.711 nan 8.360 nan 0.000 0.399 30 E N 4.940 125.232 120.200 0.153 0.000 2.366 30 E HA 0.030 4.376 4.350 -0.006 0.000 0.266 30 E C 0.677 177.222 176.600 -0.092 0.000 1.015 30 E CA 0.066 56.363 56.400 -0.171 0.000 0.906 30 E CB 0.555 30.132 29.700 -0.205 0.000 0.979 30 E HN 0.762 nan 8.360 nan 0.000 0.443 31 I N 1.959 122.477 120.570 -0.087 0.000 4.403 31 I HA 0.345 4.511 4.170 -0.006 0.000 0.331 31 I C -0.580 175.575 176.117 0.064 0.000 1.327 31 I CA -0.550 60.754 61.300 0.007 0.000 1.175 31 I CB 0.531 38.556 38.000 0.041 0.000 1.165 31 I HN 0.418 nan 8.210 nan 0.000 0.413 32 Y N 1.047 121.248 120.300 -0.164 0.000 2.581 32 Y HA 0.700 5.246 4.550 -0.006 0.000 0.337 32 Y C -1.397 174.300 175.900 -0.338 0.000 1.108 32 Y CA -0.883 57.074 58.100 -0.238 0.000 1.033 32 Y CB 2.035 40.324 38.460 -0.287 0.000 1.318 32 Y HN 0.023 nan 8.280 nan 0.000 0.459 33 S N 3.022 118.016 115.700 -1.177 0.000 2.535 33 S HA 0.828 5.294 4.470 -0.006 0.000 0.272 33 S C -1.739 172.282 174.600 -0.964 0.000 1.149 33 S CA 0.100 57.783 58.200 -0.861 0.000 0.888 33 S CB 0.876 63.822 63.200 -0.424 0.000 1.110 33 S HN 1.379 nan 8.310 nan 0.000 0.463 34 S N 2.055 117.394 115.700 -0.602 0.000 2.596 34 S HA 0.984 5.451 4.470 -0.006 0.000 0.270 34 S C -0.173 174.345 174.600 -0.137 0.000 1.155 34 S CA -0.261 57.734 58.200 -0.342 0.000 0.827 34 S CB 0.904 63.952 63.200 -0.252 0.000 1.130 34 S HN 2.280 nan 8.310 nan 0.000 0.467 35 G N 0.182 108.955 108.800 -0.045 0.000 2.435 35 G HA2 0.367 4.323 3.960 -0.006 0.000 0.603 35 G HA3 0.367 4.323 3.960 -0.006 0.000 0.603 35 G C -2.177 172.746 174.900 0.037 0.000 1.496 35 G CA -0.326 44.782 45.100 0.012 0.000 0.896 35 G HN 0.987 nan 8.290 nan 0.000 0.657 36 D N 0.980 121.432 120.400 0.087 0.000 2.354 36 D HA 0.274 4.910 4.640 -0.006 0.000 0.230 36 D C 0.978 177.352 176.300 0.124 0.000 1.361 36 D CA -0.739 53.326 54.000 0.108 0.000 0.992 36 D CB 1.506 42.415 40.800 0.183 0.000 1.409 36 D HN 0.282 nan 8.370 nan 0.000 0.573 37 K N 1.375 121.821 120.400 0.077 0.000 2.147 37 K HA -0.090 4.227 4.320 -0.006 0.000 0.205 37 K C 1.498 178.151 176.600 0.087 0.000 1.049 37 K CA 1.684 58.012 56.287 0.069 0.000 0.936 37 K CB -0.137 32.390 32.500 0.045 0.000 0.722 37 K HN 0.586 nan 8.250 nan 0.000 0.446 38 T N -2.104 112.504 114.554 0.091 0.000 3.072 38 T HA -0.061 4.285 4.350 -0.006 0.000 0.266 38 T C 1.389 176.204 174.700 0.192 0.000 1.127 38 T CA 0.360 62.516 62.100 0.093 0.000 1.107 38 T CB -0.183 68.708 68.868 0.039 0.000 0.910 38 T HN 0.022 nan 8.240 nan 0.000 0.513 39 F N 1.709 121.661 119.950 0.003 0.000 2.678 39 F HA 0.505 5.029 4.527 -0.006 0.000 0.305 39 F C 0.960 176.766 175.800 0.009 0.000 1.090 39 F CA -1.701 56.302 58.000 0.005 0.000 1.272 39 F CB -0.453 38.549 39.000 0.003 0.000 1.060 39 F HN 0.154 nan 8.300 nan 0.000 0.576 40 S N 1.239 117.010 115.700 0.118 0.000 3.706 40 S HA -0.196 4.271 4.470 -0.006 0.000 0.363 40 S C -0.291 174.295 174.600 -0.023 0.000 0.999 40 S CA 0.399 58.614 58.200 0.024 0.000 1.143 40 S CB -1.789 61.406 63.200 -0.008 0.000 0.902 40 S HN 0.281 nan 8.310 nan 0.000 0.476 41 L N 1.942 123.176 121.223 0.020 0.000 2.372 41 L HA 0.421 4.758 4.340 -0.006 0.000 0.274 41 L C 0.698 177.591 176.870 0.039 0.000 0.988 41 L CA -0.588 54.257 54.840 0.008 0.000 0.833 41 L CB 1.925 43.998 42.059 0.023 0.000 1.236 41 L HN 0.376 nan 8.230 nan 0.000 0.410 42 S N 2.234 117.956 115.700 0.036 0.000 2.584 42 S HA 0.297 4.763 4.470 -0.006 0.000 0.270 42 S C -0.021 174.610 174.600 0.052 0.000 1.346 42 S CA -0.798 57.430 58.200 0.048 0.000 1.018 42 S CB 0.863 64.094 63.200 0.052 0.000 0.899 42 S HN 0.458 nan 8.310 nan 0.000 0.542 43 K N 0.898 121.330 120.400 0.054 0.000 2.258 43 K HA 0.340 4.656 4.320 -0.006 0.000 0.264 43 K C 0.061 176.703 176.600 0.069 0.000 1.007 43 K CA -0.190 56.124 56.287 0.046 0.000 0.941 43 K CB 0.409 32.937 32.500 0.047 0.000 0.966 43 K HN 0.839 nan 8.250 nan 0.000 0.480 44 E N 1.250 121.475 120.200 0.041 0.000 2.363 44 E HA 0.251 4.597 4.350 -0.006 0.000 0.281 44 E C -1.728 174.873 176.600 0.002 0.000 0.953 44 E CA -0.723 55.729 56.400 0.087 0.000 0.778 44 E CB 1.561 31.334 29.700 0.122 0.000 1.220 44 E HN 0.416 nan 8.360 nan 0.000 0.431 45 K N 2.908 123.387 120.400 0.132 0.000 2.477 45 K HA 0.483 4.800 4.320 -0.006 0.000 0.255 45 K C -1.205 175.599 176.600 0.341 0.000 0.952 45 K CA -0.747 55.550 56.287 0.016 0.000 0.826 45 K CB 1.851 34.319 32.500 -0.054 0.000 1.331 45 K HN 0.373 nan 8.250 nan 0.000 0.437 46 F N 1.462 121.453 119.950 0.068 0.000 2.508 46 F HA 0.545 5.068 4.527 -0.006 0.000 0.325 46 F C -0.372 175.381 175.800 -0.079 0.000 1.090 46 F CA -1.094 57.050 58.000 0.240 0.000 0.945 46 F CB 1.290 40.479 39.000 0.316 0.000 1.156 46 F HN 0.303 nan 8.300 nan 0.000 0.463 47 F N 2.058 122.285 119.950 0.461 0.000 2.620 47 F HA 0.561 5.085 4.527 -0.005 0.000 0.320 47 F C -1.038 174.908 175.800 0.245 0.000 1.069 47 F CA -1.071 57.102 58.000 0.287 0.000 0.953 47 F CB 1.616 40.754 39.000 0.230 0.000 1.322 47 F HN 0.094 nan 8.300 nan 0.000 0.479 48 L N 2.935 124.376 121.223 0.364 0.000 2.319 48 L HA 0.610 4.946 4.340 -0.006 0.000 0.281 48 L C -0.998 175.977 176.870 0.176 0.000 1.005 48 L CA -0.320 54.655 54.840 0.226 0.000 0.828 48 L CB 0.986 43.126 42.059 0.135 0.000 1.227 48 L HN 0.400 nan 8.230 nan 0.000 0.415 49 I N 5.144 125.787 120.570 0.121 0.000 2.439 49 I HA 0.419 4.585 4.170 -0.006 0.000 0.283 49 I C 0.712 176.821 176.117 -0.013 0.000 1.023 49 I CA -0.958 60.334 61.300 -0.012 0.000 1.100 49 I CB 1.705 39.601 38.000 -0.174 0.000 1.238 49 I HN 0.769 nan 8.210 nan 0.000 0.445 50 A N 4.700 127.508 122.820 -0.019 0.000 2.596 50 A HA -0.120 4.196 4.320 -0.006 0.000 0.300 50 A C 1.471 179.089 177.584 0.057 0.000 1.495 50 A CA 1.066 53.111 52.037 0.013 0.000 0.769 50 A CB -1.774 17.224 19.000 -0.003 0.000 1.047 50 A HN 1.863 nan 8.150 nan 0.000 0.436 51 G N -2.728 106.110 108.800 0.064 0.000 2.168 51 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.263 51 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.263 51 G C 0.097 175.064 174.900 0.112 0.000 0.977 51 G CA 0.662 45.807 45.100 0.076 0.000 0.659 51 G HN 1.551 nan 8.290 nan 0.000 0.533 52 L N -0.817 120.489 121.223 0.140 0.000 2.309 52 L HA 0.553 4.889 4.340 -0.006 0.000 0.282 52 L C 0.462 177.494 176.870 0.270 0.000 1.036 52 L CA -1.281 53.669 54.840 0.184 0.000 0.806 52 L CB 1.016 43.186 42.059 0.186 0.000 1.220 52 L HN 0.162 nan 8.230 nan 0.000 0.429 53 W N 6.048 127.383 121.300 0.059 0.000 2.387 53 W HA 0.398 5.054 4.660 -0.005 0.000 0.310 53 W C -1.133 175.438 176.519 0.086 0.000 1.181 53 W CA -0.950 56.418 57.345 0.040 0.000 1.333 53 W CB 0.328 29.766 29.460 -0.036 0.000 1.286 53 W HN 0.173 nan 8.180 nan 0.000 0.455 54 I N 7.558 128.389 120.570 0.435 0.000 2.378 54 I HA 0.193 4.360 4.170 -0.006 0.000 0.291 54 I C -0.364 175.984 176.117 0.385 0.000 0.992 54 I CA -1.114 60.359 61.300 0.289 0.000 1.154 54 I CB 0.426 38.606 38.000 0.300 0.000 1.315 54 I HN 0.252 nan 8.210 nan 0.000 0.448 55 C N 6.957 126.380 119.300 0.204 0.000 2.281 55 C HA 0.592 5.048 4.460 -0.006 0.000 0.325 55 C C 0.217 175.423 174.990 0.360 0.000 1.282 55 C CA -0.735 58.499 59.018 0.361 0.000 1.640 55 C CB 0.563 28.371 27.740 0.113 0.000 2.288 55 C HN 0.407 nan 8.230 nan 0.000 0.507 56 I N 4.038 124.891 120.570 0.471 0.000 2.362 56 I HA 0.436 4.603 4.170 -0.006 0.000 0.289 56 I C -0.095 176.209 176.117 0.312 0.000 0.994 56 I CA -0.516 61.000 61.300 0.359 0.000 1.158 56 I CB 1.137 39.388 38.000 0.417 0.000 1.315 56 I HN 0.644 nan 8.210 nan 0.000 0.451 57 M N 4.707 124.450 119.600 0.237 0.000 2.364 57 M HA 0.367 4.843 4.480 -0.006 0.000 0.334 57 M C 0.067 176.469 176.300 0.170 0.000 1.107 57 M CA -0.533 54.885 55.300 0.195 0.000 0.988 57 M CB 2.354 35.055 32.600 0.168 0.000 1.673 57 M HN 0.436 nan 8.290 nan 0.000 0.441 58 E N 1.558 121.845 120.200 0.145 0.000 2.223 58 E HA 0.584 4.930 4.350 -0.006 0.000 0.282 58 E C -0.524 176.137 176.600 0.102 0.000 1.046 58 E CA -0.222 56.254 56.400 0.126 0.000 0.857 58 E CB 0.879 30.643 29.700 0.108 0.000 1.055 58 E HN 0.844 nan 8.360 nan 0.000 0.409 59 G N 2.879 111.738 108.800 0.099 0.000 2.559 59 G HA2 0.088 4.044 3.960 -0.006 0.000 0.291 59 G HA3 0.088 4.044 3.960 -0.006 0.000 0.291 59 G C -0.692 174.251 174.900 0.071 0.000 1.424 59 G CA -0.582 44.565 45.100 0.078 0.000 0.786 59 G HN 0.529 nan 8.290 nan 0.000 0.485 60 D N 0.238 120.670 120.400 0.054 0.000 2.388 60 D HA 0.163 4.799 4.640 -0.006 0.000 0.221 60 D C 0.617 176.938 176.300 0.036 0.000 1.133 60 D CA 0.237 54.262 54.000 0.043 0.000 0.831 60 D CB 0.969 41.788 40.800 0.031 0.000 0.962 60 D HN 0.201 nan 8.370 nan 0.000 0.502 61 S N 1.031 116.758 115.700 0.044 0.000 2.474 61 S HA 0.336 4.802 4.470 -0.006 0.000 0.276 61 S C -0.494 174.123 174.600 0.028 0.000 1.227 61 S CA -0.524 57.696 58.200 0.035 0.000 1.050 61 S CB 0.393 63.619 63.200 0.044 0.000 0.939 61 S HN 0.140 nan 8.310 nan 0.000 0.490 62 L N 4.997 126.222 121.223 0.003 0.000 2.381 62 L HA 0.608 4.944 4.340 -0.006 0.000 0.274 62 L C -0.547 176.298 176.870 -0.042 0.000 0.988 62 L CA -0.360 54.463 54.840 -0.028 0.000 0.824 62 L CB 2.025 44.065 42.059 -0.032 0.000 1.263 62 L HN 0.670 nan 8.230 nan 0.000 0.410 63 Q N 2.874 122.630 119.800 -0.073 0.000 2.259 63 Q HA 0.327 4.663 4.340 -0.006 0.000 0.246 63 Q C -0.560 175.396 176.000 -0.073 0.000 0.920 63 Q CA -0.324 55.443 55.803 -0.061 0.000 0.895 63 Q CB 1.042 29.743 28.738 -0.062 0.000 1.220 63 Q HN 0.627 nan 8.270 nan 0.000 0.439 64 E N 3.223 123.394 120.200 -0.048 0.000 2.392 64 E HA 0.093 4.439 4.350 -0.006 0.000 0.259 64 E C -0.794 175.781 176.600 -0.042 0.000 1.108 64 E CA -0.177 56.194 56.400 -0.047 0.000 0.916 64 E CB 0.518 30.200 29.700 -0.029 0.000 0.989 64 E HN 0.554 nan 8.360 nan 0.000 0.432 65 R N 0.559 121.031 120.500 -0.045 0.000 2.489 65 R HA 0.217 4.553 4.340 -0.006 0.000 0.287 65 R C 0.224 176.555 176.300 0.051 0.000 1.053 65 R CA 0.524 56.624 56.100 -0.001 0.000 1.036 65 R CB 0.444 30.713 30.300 -0.051 0.000 0.966 65 R HN 0.823 nan 8.270 nan 0.000 0.432 66 T N -1.571 113.041 114.554 0.097 0.000 2.787 66 T HA 0.104 4.451 4.350 -0.006 0.000 0.297 66 T C -0.227 174.583 174.700 0.183 0.000 1.221 66 T CA -0.762 61.406 62.100 0.112 0.000 1.006 66 T CB 0.701 69.611 68.868 0.069 0.000 1.328 66 T HN 0.535 nan 8.240 nan 0.000 0.509 67 Y N 1.094 121.418 120.300 0.041 0.000 2.529 67 Y HA 0.350 4.899 4.550 -0.002 0.000 0.290 67 Y C 0.773 176.787 175.900 0.190 0.000 1.177 67 Y CA -0.851 57.297 58.100 0.081 0.000 1.305 67 Y CB -0.435 38.050 38.460 0.043 0.000 1.047 67 Y HN 0.531 nan 8.280 nan 0.000 0.522 68 N N 2.867 121.601 118.700 0.057 0.000 2.447 68 N HA 0.017 4.754 4.740 -0.006 0.000 0.263 68 N C -0.456 175.001 175.510 -0.089 0.000 1.226 68 N CA 0.843 53.850 53.050 -0.070 0.000 0.906 68 N CB 0.100 38.558 38.487 -0.049 0.000 1.060 68 N HN 0.530 nan 8.380 nan 0.000 0.468 69 H N -0.032 118.850 119.070 -0.314 0.000 2.932 69 H HA 0.405 4.958 4.556 -0.005 0.000 0.307 69 H C -1.217 173.893 175.328 -0.363 0.000 1.391 69 H CA -0.718 55.116 56.048 -0.358 0.000 1.130 69 H CB 0.663 30.181 29.762 -0.407 0.000 1.836 69 H HN 0.209 nan 8.280 nan 0.000 0.522 70 I N 1.155 121.535 120.570 -0.316 0.000 2.412 70 I HA 0.563 4.729 4.170 -0.006 0.000 0.296 70 I C -0.061 175.870 176.117 -0.309 0.000 0.987 70 I CA -0.815 60.240 61.300 -0.408 0.000 1.180 70 I CB 1.692 39.417 38.000 -0.458 0.000 1.340 70 I HN 0.723 nan 8.210 nan 0.000 0.455 71 A N 6.609 129.192 122.820 -0.395 0.000 2.319 71 A HA 0.733 5.049 4.320 -0.006 0.000 0.310 71 A C -1.055 176.309 177.584 -0.366 0.000 1.152 71 A CA -0.349 51.534 52.037 -0.257 0.000 0.783 71 A CB 0.488 19.406 19.000 -0.136 0.000 1.184 71 A HN 0.547 nan 8.150 nan 0.000 0.474 72 F N 0.541 120.465 119.950 -0.043 0.000 2.399 72 F HA 0.488 5.011 4.527 -0.006 0.000 0.328 72 F C 0.820 176.592 175.800 -0.048 0.000 1.084 72 F CA -0.194 57.760 58.000 -0.078 0.000 1.053 72 F CB 1.683 40.597 39.000 -0.144 0.000 1.209 72 F HN 0.663 nan 8.300 nan 0.000 0.502 73 Q N 4.158 124.059 119.800 0.168 0.000 2.274 73 Q HA 0.596 4.932 4.340 -0.006 0.000 0.256 73 Q C -0.905 175.116 176.000 0.035 0.000 0.927 73 Q CA -0.369 55.485 55.803 0.085 0.000 0.939 73 Q CB 0.940 29.720 28.738 0.070 0.000 1.201 73 Q HN 0.621 nan 8.270 nan 0.000 0.426 74 I N -0.823 119.742 120.570 -0.008 0.000 3.457 74 I HA 0.562 4.728 4.170 -0.006 0.000 0.307 74 I C -0.854 175.256 176.117 -0.012 0.000 1.138 74 I CA -1.386 59.904 61.300 -0.016 0.000 0.974 74 I CB 1.975 39.930 38.000 -0.074 0.000 1.324 74 I HN 0.397 nan 8.210 nan 0.000 0.485 75 Q N 0.774 120.588 119.800 0.023 0.000 2.215 75 Q HA 0.414 4.750 4.340 -0.006 0.000 0.256 75 Q C 0.711 176.715 176.000 0.006 0.000 0.972 75 Q CA -0.609 55.199 55.803 0.008 0.000 0.889 75 Q CB 1.981 30.736 28.738 0.028 0.000 1.281 75 Q HN 0.815 nan 8.270 nan 0.000 0.456 76 S N 1.393 117.085 115.700 -0.013 0.000 2.370 76 S HA -0.194 4.273 4.470 -0.006 0.000 0.226 76 S C 1.109 175.718 174.600 0.016 0.000 1.033 76 S CA 1.758 59.953 58.200 -0.009 0.000 1.011 76 S CB 0.053 63.245 63.200 -0.014 0.000 0.852 76 S HN 0.536 nan 8.310 nan 0.000 0.457 77 E N 1.253 121.465 120.200 0.019 0.000 2.472 77 E HA -0.055 4.291 4.350 -0.006 0.000 0.200 77 E C 1.415 178.036 176.600 0.036 0.000 1.046 77 E CA 0.598 57.011 56.400 0.022 0.000 0.871 77 E CB -0.190 29.519 29.700 0.015 0.000 0.806 77 E HN 0.634 nan 8.360 nan 0.000 0.533 78 E N -0.172 120.069 120.200 0.069 0.000 2.473 78 E HA 0.042 4.388 4.350 -0.006 0.000 0.204 78 E C 1.606 178.311 176.600 0.175 0.000 0.994 78 E CA 0.102 56.575 56.400 0.122 0.000 0.945 78 E CB 0.398 30.235 29.700 0.228 0.000 0.990 78 E HN 0.049 nan 8.360 nan 0.000 0.493 79 V N 2.432 122.419 119.914 0.122 0.000 2.278 79 V HA -0.321 3.796 4.120 -0.006 0.000 0.251 79 V C 1.843 177.999 176.094 0.104 0.000 1.062 79 V CA 2.186 64.556 62.300 0.116 0.000 1.038 79 V CB -0.460 31.400 31.823 0.062 0.000 0.646 79 V HN 0.240 nan 8.190 nan 0.000 0.447 80 D N -0.250 120.186 120.400 0.060 0.000 2.092 80 D HA -0.168 4.469 4.640 -0.006 0.000 0.193 80 D C 2.254 178.561 176.300 0.011 0.000 0.994 80 D CA 1.533 55.552 54.000 0.032 0.000 0.828 80 D CB -0.218 40.590 40.800 0.015 0.000 0.963 80 D HN 0.593 nan 8.370 nan 0.000 0.450 81 E N -0.187 120.004 120.200 -0.016 0.000 2.058 81 E HA -0.191 4.156 4.350 -0.006 0.000 0.194 81 E C 2.257 178.773 176.600 -0.140 0.000 0.997 81 E CA 0.787 57.125 56.400 -0.102 0.000 0.801 81 E CB -0.305 29.294 29.700 -0.167 0.000 0.746 81 E HN 0.428 nan 8.360 nan 0.000 0.450 82 Y N 1.164 121.431 120.300 -0.056 0.000 2.256 82 Y HA -0.210 4.336 4.550 -0.006 0.000 0.288 82 Y C 2.741 178.570 175.900 -0.119 0.000 1.155 82 Y CA 1.494 59.541 58.100 -0.089 0.000 1.203 82 Y CB -0.207 38.225 38.460 -0.047 0.000 0.980 82 Y HN 0.033 nan 8.280 nan 0.000 0.530 83 T N -0.725 113.871 114.554 0.070 0.000 2.746 83 T HA -0.210 4.136 4.350 -0.006 0.000 0.267 83 T C 1.696 176.375 174.700 -0.034 0.000 1.039 83 T CA 1.592 63.702 62.100 0.016 0.000 1.142 83 T CB -0.212 68.679 68.868 0.039 0.000 0.866 83 T HN 0.231 nan 8.240 nan 0.000 0.444 84 E N 1.354 121.528 120.200 -0.043 0.000 2.077 84 E HA -0.080 4.266 4.350 -0.006 0.000 0.193 84 E C 2.362 178.907 176.600 -0.092 0.000 0.989 84 E CA 1.245 57.610 56.400 -0.059 0.000 0.800 84 E CB -0.106 29.557 29.700 -0.062 0.000 0.746 84 E HN 0.291 nan 8.360 nan 0.000 0.452 85 R N -0.157 120.264 120.500 -0.132 0.000 2.081 85 R HA -0.076 4.260 4.340 -0.006 0.000 0.235 85 R C 2.529 178.715 176.300 -0.189 0.000 1.131 85 R CA 1.546 57.544 56.100 -0.172 0.000 0.960 85 R CB -0.454 29.706 30.300 -0.234 0.000 0.856 85 R HN 0.327 nan 8.270 nan 0.000 0.436 86 I N 0.915 121.352 120.570 -0.222 0.000 2.315 86 I HA -0.259 3.908 4.170 -0.006 0.000 0.248 86 I C 2.142 178.163 176.117 -0.161 0.000 1.117 86 I CA 1.350 62.457 61.300 -0.322 0.000 1.404 86 I CB -0.163 37.565 38.000 -0.453 0.000 1.071 86 I HN 0.095 nan 8.210 nan 0.000 0.419 87 K N 0.905 121.250 120.400 -0.092 0.000 2.147 87 K HA -0.118 4.198 4.320 -0.006 0.000 0.205 87 K C 2.193 178.780 176.600 -0.022 0.000 1.049 87 K CA 1.378 57.645 56.287 -0.033 0.000 0.936 87 K CB -0.233 32.256 32.500 -0.018 0.000 0.722 87 K HN 0.313 nan 8.250 nan 0.000 0.446 88 A N 1.186 123.979 122.820 -0.044 0.000 2.015 88 A HA -0.077 4.239 4.320 -0.006 0.000 0.219 88 A C 1.950 179.533 177.584 -0.001 0.000 1.163 88 A CA 1.028 53.048 52.037 -0.028 0.000 0.646 88 A CB -0.448 18.521 19.000 -0.051 0.000 0.806 88 A HN 0.166 nan 8.150 nan 0.000 0.448 89 L N -1.457 119.762 121.223 -0.006 0.000 2.395 89 L HA 0.101 4.437 4.340 -0.006 0.000 0.218 89 L C 1.942 178.891 176.870 0.133 0.000 1.130 89 L CA 0.612 55.493 54.840 0.069 0.000 0.826 89 L CB -0.483 41.613 42.059 0.063 0.000 0.941 89 L HN 0.556 nan 8.230 nan 0.000 0.451 90 G N 0.494 109.350 108.800 0.092 0.000 2.189 90 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.267 90 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.267 90 G C 0.492 175.486 174.900 0.155 0.000 0.975 90 G CA 0.377 45.547 45.100 0.115 0.000 0.644 90 G HN 0.294 nan 8.290 nan 0.000 0.537 91 V N -1.605 118.409 119.914 0.166 0.000 3.003 91 V HA 0.663 4.780 4.120 -0.006 0.000 0.305 91 V C 0.826 177.044 176.094 0.207 0.000 1.078 91 V CA -0.346 62.065 62.300 0.186 0.000 1.083 91 V CB 1.531 33.456 31.823 0.169 0.000 1.039 91 V HN 0.503 nan 8.190 nan 0.000 0.481 92 E N 3.254 123.600 120.200 0.243 0.000 2.480 92 E HA 0.225 4.572 4.350 -0.006 0.000 0.258 92 E C -0.479 176.332 176.600 0.352 0.000 0.984 92 E CA -0.099 56.468 56.400 0.277 0.000 0.930 92 E CB 0.445 30.325 29.700 0.300 0.000 0.936 92 E HN 0.822 nan 8.360 nan 0.000 0.466 93 M N 4.648 124.407 119.600 0.265 0.000 2.327 93 M HA 0.338 4.814 4.480 -0.006 0.000 0.298 93 M C -1.398 175.027 176.300 0.208 0.000 1.065 93 M CA -0.737 54.719 55.300 0.261 0.000 0.916 93 M CB 1.503 34.215 32.600 0.186 0.000 1.630 93 M HN 0.277 nan 8.290 nan 0.000 0.442 94 K N 5.455 125.982 120.400 0.212 0.000 2.276 94 K HA 0.396 4.712 4.320 -0.006 0.000 0.283 94 K C -2.321 174.366 176.600 0.145 0.000 1.044 94 K CA -1.445 54.937 56.287 0.157 0.000 0.944 94 K CB 0.319 32.891 32.500 0.120 0.000 1.012 94 K HN 0.483 nan 8.250 nan 0.000 0.472 95 P HA -0.043 nan 4.420 nan 0.000 0.268 95 P C -0.598 176.763 177.300 0.101 0.000 1.204 95 P CA -0.017 63.138 63.100 0.091 0.000 0.768 95 P CB 0.594 32.332 31.700 0.065 0.000 0.842 96 E N 3.632 123.897 120.200 0.108 0.000 2.417 96 E HA -0.004 4.343 4.350 -0.006 0.000 0.261 96 E C 0.230 176.885 176.600 0.092 0.000 1.000 96 E CA -0.428 56.045 56.400 0.121 0.000 0.919 96 E CB 0.436 30.201 29.700 0.109 0.000 0.955 96 E HN 0.343 nan 8.360 nan 0.000 0.455 97 R N 4.324 124.883 120.500 0.099 0.000 2.536 97 R HA 0.530 4.866 4.340 -0.006 0.000 0.279 97 R C -2.220 174.123 176.300 0.072 0.000 1.001 97 R CA -1.877 54.264 56.100 0.067 0.000 1.027 97 R CB 0.253 30.580 30.300 0.045 0.000 1.096 97 R HN 0.347 nan 8.270 nan 0.000 0.502 98 P HA 0.141 nan 4.420 nan 0.000 0.276 98 P C -1.005 176.330 177.300 0.057 0.000 1.243 98 P CA -0.245 62.885 63.100 0.050 0.000 0.768 98 P CB 1.071 32.792 31.700 0.036 0.000 0.856 99 R N 1.911 122.452 120.500 0.069 0.000 2.596 99 R HA 0.420 4.757 4.340 -0.006 0.000 0.267 99 R C -0.110 176.226 176.300 0.061 0.000 1.026 99 R CA -0.960 55.187 56.100 0.078 0.000 1.087 99 R CB 1.094 31.459 30.300 0.110 0.000 1.132 99 R HN 0.236 nan 8.270 nan 0.000 0.531 100 V N 2.959 122.909 119.914 0.060 0.000 2.999 100 V HA -0.130 3.986 4.120 -0.006 0.000 0.307 100 V C 1.773 177.896 176.094 0.048 0.000 1.084 100 V CA 0.485 62.813 62.300 0.046 0.000 1.155 100 V CB 1.253 33.102 31.823 0.044 0.000 0.975 100 V HN 0.900 nan 8.190 nan 0.000 0.490 101 Q N 2.452 122.274 119.800 0.037 0.000 2.197 101 Q HA -0.181 4.156 4.340 -0.006 0.000 0.207 101 Q C 1.905 177.928 176.000 0.038 0.000 0.984 101 Q CA 2.146 57.969 55.803 0.034 0.000 0.869 101 Q CB -0.257 28.497 28.738 0.026 0.000 0.906 101 Q HN 1.041 nan 8.270 nan 0.000 0.426 102 G N 0.180 109.004 108.800 0.040 0.000 2.424 102 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.214 102 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.214 102 G C 0.619 175.557 174.900 0.063 0.000 1.202 102 G CA 0.674 45.800 45.100 0.044 0.000 0.793 102 G HN 0.621 nan 8.290 nan 0.000 0.534 103 E N -0.000 120.247 120.200 0.079 0.000 2.468 103 E HA 0.408 4.754 4.350 -0.006 0.000 0.263 103 E C 1.201 177.886 176.600 0.141 0.000 1.192 103 E CA 0.303 56.780 56.400 0.127 0.000 1.016 103 E CB -0.395 29.385 29.700 0.132 0.000 0.980 103 E HN 0.505 nan 8.360 nan 0.000 0.467 104 G N -0.525 108.410 108.800 0.226 0.000 3.287 104 G HA2 0.412 4.368 3.960 -0.006 0.000 0.172 104 G HA3 0.412 4.368 3.960 -0.006 0.000 0.172 104 G C 0.271 175.212 174.900 0.068 0.000 1.922 104 G CA 0.533 45.673 45.100 0.068 0.000 0.952 104 G HN 0.719 nan 8.290 nan 0.000 0.520 105 R N -1.438 119.040 120.500 -0.037 0.000 2.604 105 R HA 0.583 4.919 4.340 -0.006 0.000 0.281 105 R C -1.561 174.783 176.300 0.073 0.000 1.020 105 R CA -0.251 55.873 56.100 0.041 0.000 0.899 105 R CB 1.944 32.247 30.300 0.005 0.000 1.205 105 R HN 0.483 nan 8.270 nan 0.000 0.450 106 S N 3.804 119.602 115.700 0.163 0.000 2.569 106 S HA 0.658 5.124 4.470 -0.006 0.000 0.280 106 S C -1.072 173.564 174.600 0.060 0.000 1.111 106 S CA -0.787 57.478 58.200 0.109 0.000 0.887 106 S CB 1.380 64.665 63.200 0.141 0.000 1.095 106 S HN 0.557 nan 8.310 nan 0.000 0.476 107 I N -0.425 120.092 120.570 -0.089 0.000 2.647 107 I HA 0.722 4.888 4.170 -0.006 0.000 0.295 107 I C -1.911 174.149 176.117 -0.094 0.000 1.078 107 I CA -0.962 60.375 61.300 0.061 0.000 1.048 107 I CB 1.577 39.659 38.000 0.138 0.000 1.239 107 I HN 0.497 nan 8.210 nan 0.000 0.421 108 Y N 4.950 125.352 120.300 0.169 0.000 2.499 108 Y HA 0.809 5.358 4.550 -0.001 0.000 0.347 108 Y C -0.429 175.588 175.900 0.196 0.000 0.987 108 Y CA -0.919 57.222 58.100 0.068 0.000 1.044 108 Y CB 2.178 40.580 38.460 -0.096 0.000 1.245 108 Y HN 0.695 nan 8.280 nan 0.000 0.461 109 F N -1.084 118.906 119.950 0.066 0.000 2.744 109 F HA 0.703 5.226 4.527 -0.007 0.000 0.311 109 F C -2.321 173.496 175.800 0.027 0.000 1.144 109 F CA -1.922 56.109 58.000 0.051 0.000 0.938 109 F CB 0.974 40.067 39.000 0.154 0.000 1.292 109 F HN 0.336 nan 8.300 nan 0.000 0.444 110 Y N 1.173 121.654 120.300 0.300 0.000 2.534 110 Y HA 0.437 4.982 4.550 -0.008 0.000 0.329 110 Y C 0.374 176.327 175.900 0.089 0.000 1.154 110 Y CA -0.417 57.777 58.100 0.157 0.000 1.192 110 Y CB 0.999 39.498 38.460 0.066 0.000 1.275 110 Y HN 0.767 nan 8.280 nan 0.000 0.491 111 D N -0.231 120.218 120.400 0.083 0.000 2.406 111 D HA 0.097 4.734 4.640 -0.006 0.000 0.288 111 D C -0.074 175.868 176.300 -0.596 0.000 1.186 111 D CA -0.157 53.391 54.000 -0.754 0.000 1.098 111 D CB -0.088 40.471 40.800 -0.402 0.000 1.160 111 D HN 0.447 nan 8.370 nan 0.000 0.561 112 F N -1.337 118.523 119.950 -0.150 0.000 2.664 112 F HA 0.315 4.838 4.527 -0.007 0.000 0.303 112 F C 0.064 175.850 175.800 -0.024 0.000 1.092 112 F CA -0.453 57.508 58.000 -0.065 0.000 1.305 112 F CB 0.213 39.173 39.000 -0.066 0.000 1.054 112 F HN -0.024 nan 8.300 nan 0.000 0.565 113 D N -0.458 120.005 120.400 0.104 0.000 2.945 113 D HA 0.146 4.783 4.640 -0.006 0.000 0.366 113 D C -0.132 176.018 176.300 -0.250 0.000 1.352 113 D CA -0.130 53.866 54.000 -0.006 0.000 0.810 113 D CB -0.149 40.713 40.800 0.104 0.000 1.170 113 D HN -0.137 nan 8.370 nan 0.000 0.461 114 N N 0.448 119.056 118.700 -0.152 0.000 2.713 114 N HA -0.212 4.525 4.740 -0.006 0.000 0.251 114 N C -0.963 174.498 175.510 -0.082 0.000 1.117 114 N CA 0.845 53.795 53.050 -0.166 0.000 0.770 114 N CB -1.729 36.635 38.487 -0.204 0.000 1.137 114 N HN 0.584 nan 8.380 nan 0.000 0.566 115 H N -0.060 119.070 119.070 0.099 0.000 2.668 115 H HA 0.384 4.938 4.556 -0.005 0.000 0.303 115 H C 0.408 175.662 175.328 -0.123 0.000 1.074 115 H CA -0.634 55.372 56.048 -0.069 0.000 1.406 115 H CB 0.880 30.566 29.762 -0.126 0.000 1.442 115 H HN 0.090 nan 8.280 nan 0.000 0.482 116 L N 4.762 125.882 121.223 -0.171 0.000 2.275 116 L HA 0.372 4.709 4.340 -0.006 0.000 0.288 116 L C -1.482 175.025 176.870 -0.605 0.000 1.046 116 L CA -0.015 54.582 54.840 -0.405 0.000 0.805 116 L CB -0.190 41.666 42.059 -0.339 0.000 1.193 116 L HN 0.432 nan 8.230 nan 0.000 0.426 117 F N 3.186 122.886 119.950 -0.417 0.000 2.507 117 F HA 0.593 5.117 4.527 -0.006 0.000 0.327 117 F C 0.156 175.683 175.800 -0.454 0.000 1.068 117 F CA -0.514 57.244 58.000 -0.404 0.000 0.965 117 F CB 1.741 40.436 39.000 -0.507 0.000 1.192 117 F HN 0.475 nan 8.300 nan 0.000 0.476 118 E N 2.561 122.716 120.200 -0.076 0.000 2.292 118 E HA 0.513 4.860 4.350 -0.006 0.000 0.272 118 E C -1.914 174.664 176.600 -0.036 0.000 0.881 118 E CA -0.621 55.613 56.400 -0.277 0.000 0.754 118 E CB 1.822 31.258 29.700 -0.440 0.000 1.201 118 E HN 0.593 nan 8.360 nan 0.000 0.425 119 L N 4.052 125.245 121.223 -0.049 0.000 2.298 119 L HA 0.413 4.750 4.340 -0.006 0.000 0.284 119 L C -0.737 176.136 176.870 0.005 0.000 1.013 119 L CA -0.822 54.037 54.840 0.032 0.000 0.824 119 L CB 1.278 43.347 42.059 0.017 0.000 1.221 119 L HN 0.548 nan 8.230 nan 0.000 0.418 120 H N 2.873 121.905 119.070 -0.063 0.000 2.547 120 H HA 0.633 5.186 4.556 -0.006 0.000 0.342 120 H C -0.724 174.597 175.328 -0.012 0.000 1.048 120 H CA -0.422 55.598 56.048 -0.047 0.000 1.204 120 H CB 1.799 31.534 29.762 -0.044 0.000 1.493 120 H HN 0.650 nan 8.280 nan 0.000 0.511 121 A N 3.914 126.386 122.820 -0.580 0.000 2.260 121 A HA 0.679 4.995 4.320 -0.006 0.000 0.312 121 A C 0.047 177.279 177.584 -0.587 0.000 1.321 121 A CA 0.153 51.950 52.037 -0.400 0.000 0.928 121 A CB -0.339 18.544 19.000 -0.196 0.000 1.158 121 A HN 1.209 nan 8.150 nan 0.000 0.542 122 G N 1.474 110.083 108.800 -0.318 0.000 2.462 122 G HA2 0.466 4.423 3.960 -0.006 0.000 0.424 122 G HA3 0.466 4.423 3.960 -0.006 0.000 0.424 122 G C -0.337 174.595 174.900 0.054 0.000 1.573 122 G CA -0.182 44.841 45.100 -0.128 0.000 0.913 122 G HN 1.681 nan 8.290 nan 0.000 0.672 123 T N 0.005 114.594 114.554 0.058 0.000 2.770 123 T HA 0.517 4.863 4.350 -0.006 0.000 0.281 123 T C 1.724 176.475 174.700 0.084 0.000 0.981 123 T CA 0.330 62.471 62.100 0.069 0.000 0.955 123 T CB 1.233 70.123 68.868 0.038 0.000 1.060 123 T HN 1.476 nan 8.240 nan 0.000 0.531 124 L N 1.316 122.571 121.223 0.054 0.000 2.072 124 L HA 0.165 4.502 4.340 -0.006 0.000 0.205 124 L C 3.015 179.904 176.870 0.032 0.000 1.079 124 L CA 2.651 57.512 54.840 0.036 0.000 0.752 124 L CB -1.754 40.313 42.059 0.014 0.000 0.906 124 L HN 1.031 nan 8.230 nan 0.000 0.436 125 E N 0.096 120.312 120.200 0.027 0.000 2.023 125 E HA -0.305 4.041 4.350 -0.006 0.000 0.196 125 E C 1.936 178.553 176.600 0.027 0.000 1.003 125 E CA 1.851 58.264 56.400 0.022 0.000 0.809 125 E CB -1.189 28.522 29.700 0.018 0.000 0.755 125 E HN 0.770 nan 8.360 nan 0.000 0.449 126 E N -0.552 119.668 120.200 0.034 0.000 2.209 126 E HA -0.205 4.141 4.350 -0.006 0.000 0.196 126 E C 2.282 178.909 176.600 0.045 0.000 0.993 126 E CA 1.295 57.716 56.400 0.036 0.000 0.819 126 E CB -0.113 29.609 29.700 0.037 0.000 0.745 126 E HN 0.340 nan 8.360 nan 0.000 0.477 127 R N 0.925 121.457 120.500 0.054 0.000 2.299 127 R HA 0.033 4.369 4.340 -0.006 0.000 0.197 127 R C 0.957 177.277 176.300 0.034 0.000 0.971 127 R CA 0.580 56.713 56.100 0.055 0.000 1.030 127 R CB 0.150 30.489 30.300 0.064 0.000 0.932 127 R HN 0.117 nan 8.270 nan 0.000 0.477 128 L N 0.118 121.356 121.223 0.026 0.000 3.289 128 L HA 0.387 4.723 4.340 -0.006 0.000 0.291 128 L C -0.002 176.878 176.870 0.016 0.000 1.279 128 L CA -0.331 54.520 54.840 0.018 0.000 1.025 128 L CB 0.669 42.735 42.059 0.012 0.000 1.413 128 L HN 0.048 nan 8.230 nan 0.000 0.593 129 K N 2.597 123.009 120.400 0.019 0.000 2.336 129 K HA 0.547 4.863 4.320 -0.006 0.000 0.290 129 K C 0.398 177.007 176.600 0.014 0.000 1.067 129 K CA -0.007 56.290 56.287 0.016 0.000 0.962 129 K CB -0.026 32.485 32.500 0.018 0.000 1.008 129 K HN 0.633 nan 8.250 nan 0.000 0.467 130 R N 0.000 120.506 120.500 0.011 0.000 2.786 130 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 130 R CA 0.000 56.105 56.100 0.009 0.000 0.921 130 R CB 0.000 30.306 30.300 0.009 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535