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 1n2m_1_C DATA FIRST_RESID 3 DATA SEQUENCE AEINPLHAYF KLPNTVSLVA GSSEGETPLN AFDGALLNAG IGNVNLIRIS DATA SEQUENCE AIMPPEAEIV PLPKLPMGAL VPTAYGYIIS DVPGETISAA ISVAIPKDKS DATA SEQUENCE LCGLIMEYEG KCSKKEAEKT VREMAKIGFE MRGWELDRIE SIAVEHTVEK DATA SEQUENCE LGCAFAAAAL WYK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.008 0.000 1.274 3 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 3 A CB 0.000 19.023 19.000 0.039 0.000 0.831 4 E N 0.030 120.232 120.200 0.002 0.000 2.354 4 E HA 0.576 4.944 4.350 0.030 0.000 0.269 4 E C -0.969 175.597 176.600 -0.056 0.000 1.036 4 E CA 0.197 56.607 56.400 0.017 0.000 0.876 4 E CB 1.655 31.373 29.700 0.031 0.000 1.009 4 E HN 0.514 nan 8.360 nan 0.000 0.416 5 I N 2.319 122.857 120.570 -0.053 0.000 2.722 5 I HA 0.193 4.380 4.170 0.030 0.000 0.292 5 I C -1.793 174.294 176.117 -0.049 0.000 1.267 5 I CA -0.700 60.515 61.300 -0.141 0.000 1.036 5 I CB 1.976 39.721 38.000 -0.425 0.000 1.281 5 I HN 0.366 nan 8.210 nan 0.000 0.423 6 N N 8.251 126.915 118.700 -0.061 0.000 2.558 6 N HA 0.460 5.217 4.740 0.030 0.000 0.242 6 N C -2.303 173.171 175.510 -0.061 0.000 0.979 6 N CA -2.417 50.596 53.050 -0.061 0.000 0.931 6 N CB 1.794 40.188 38.487 -0.156 0.000 1.122 6 N HN 0.291 nan 8.380 nan 0.000 0.508 7 P HA -0.054 nan 4.420 nan 0.000 0.221 7 P C 1.175 178.490 177.300 0.025 0.000 1.145 7 P CA 0.951 64.076 63.100 0.041 0.000 0.795 7 P CB 0.387 32.182 31.700 0.158 0.000 0.775 8 L N -2.561 118.664 121.223 0.002 0.000 2.313 8 L HA -0.091 4.266 4.340 0.030 0.000 0.214 8 L C 2.192 179.171 176.870 0.181 0.000 1.119 8 L CA 1.187 56.052 54.840 0.042 0.000 0.809 8 L CB -0.713 41.325 42.059 -0.035 0.000 0.933 8 L HN 0.203 nan 8.230 nan 0.000 0.449 9 H N -0.705 118.375 119.070 0.016 0.000 2.460 9 H HA 0.245 4.824 4.556 0.039 0.000 0.297 9 H C 1.362 176.645 175.328 -0.074 0.000 1.023 9 H CA 0.297 56.363 56.048 0.031 0.000 1.321 9 H CB 0.477 30.256 29.762 0.029 0.000 1.455 9 H HN 0.231 nan 8.280 nan 0.000 0.539 10 A N 1.865 124.581 122.820 -0.173 0.000 3.118 10 A HA 0.042 4.380 4.320 0.030 0.000 0.256 10 A C 0.827 177.878 177.584 -0.889 0.000 1.667 10 A CA -0.443 51.075 52.037 -0.864 0.000 1.338 10 A CB -1.472 17.153 19.000 -0.625 0.000 1.127 10 A HN 0.599 nan 8.150 nan 0.000 0.634 11 Y N -0.841 119.122 120.300 -0.563 0.000 2.333 11 Y HA -0.183 4.383 4.550 0.027 0.000 0.290 11 Y C 1.231 177.016 175.900 -0.192 0.000 1.144 11 Y CA 1.300 59.255 58.100 -0.241 0.000 1.228 11 Y CB -1.031 37.400 38.460 -0.048 0.000 0.985 11 Y HN 0.511 nan 8.280 nan 0.000 0.542 12 F N 0.517 120.134 119.950 -0.554 0.000 2.780 12 F HA 0.308 4.856 4.527 0.036 0.000 0.299 12 F C 0.788 176.511 175.800 -0.128 0.000 1.146 12 F CA -0.669 57.124 58.000 -0.345 0.000 1.428 12 F CB -0.339 38.348 39.000 -0.522 0.000 1.115 12 F HN -0.084 nan 8.300 nan 0.000 0.583 13 K N 1.777 122.019 120.400 -0.264 0.000 2.414 13 K HA 0.384 4.722 4.320 0.030 0.000 0.251 13 K C -1.289 175.369 176.600 0.096 0.000 1.037 13 K CA -0.691 55.578 56.287 -0.030 0.000 0.980 13 K CB 0.445 32.871 32.500 -0.124 0.000 1.280 13 K HN 0.065 nan 8.250 nan 0.000 0.451 14 L N 5.350 126.644 121.223 0.118 0.000 2.371 14 L HA 0.361 4.718 4.340 0.030 0.000 0.272 14 L C -2.094 174.782 176.870 0.010 0.000 1.124 14 L CA -1.878 53.014 54.840 0.085 0.000 0.816 14 L CB 0.517 42.604 42.059 0.047 0.000 1.129 14 L HN 0.534 nan 8.230 nan 0.000 0.448 15 P HA 0.077 nan 4.420 nan 0.000 0.267 15 P C -0.412 176.689 177.300 -0.332 0.000 1.200 15 P CA 0.122 62.743 63.100 -0.798 0.000 0.772 15 P CB 0.415 31.772 31.700 -0.572 0.000 0.855 16 N N -0.749 117.773 118.700 -0.296 0.000 2.170 16 N HA 0.070 4.828 4.740 0.030 0.000 0.222 16 N C -0.538 174.933 175.510 -0.065 0.000 1.218 16 N CA -0.189 52.797 53.050 -0.106 0.000 0.889 16 N CB -0.101 38.364 38.487 -0.038 0.000 1.083 16 N HN 0.380 nan 8.380 nan 0.000 0.520 17 T N -3.192 111.313 114.554 -0.081 0.000 2.896 17 T HA 0.695 5.062 4.350 0.030 0.000 0.297 17 T C -1.084 173.628 174.700 0.020 0.000 1.108 17 T CA -0.891 61.208 62.100 -0.000 0.000 1.004 17 T CB 2.011 70.912 68.868 0.055 0.000 1.159 17 T HN 0.005 nan 8.240 nan 0.000 0.499 18 V N 0.812 120.751 119.914 0.042 0.000 2.808 18 V HA 0.789 4.927 4.120 0.030 0.000 0.308 18 V C -1.391 174.734 176.094 0.053 0.000 1.099 18 V CA -0.305 62.025 62.300 0.050 0.000 0.920 18 V CB 2.227 34.074 31.823 0.040 0.000 1.014 18 V HN 1.211 nan 8.190 nan 0.000 0.425 19 S N 7.090 122.823 115.700 0.055 0.000 2.594 19 S HA 0.658 5.145 4.470 0.030 0.000 0.296 19 S C -0.847 173.773 174.600 0.032 0.000 1.124 19 S CA -0.564 57.661 58.200 0.042 0.000 1.011 19 S CB 1.497 64.722 63.200 0.042 0.000 1.016 19 S HN 0.730 nan 8.310 nan 0.000 0.485 20 L N 3.770 125.007 121.223 0.023 0.000 2.265 20 L HA 0.675 5.033 4.340 0.030 0.000 0.288 20 L C -0.081 176.797 176.870 0.013 0.000 1.058 20 L CA -0.729 54.119 54.840 0.014 0.000 0.809 20 L CB 0.692 42.757 42.059 0.009 0.000 1.179 20 L HN 0.486 nan 8.230 nan 0.000 0.429 21 V N 0.553 120.474 119.914 0.012 0.000 3.040 21 V HA 1.049 5.187 4.120 0.030 0.000 0.312 21 V C -0.489 175.618 176.094 0.022 0.000 1.115 21 V CA -0.613 61.704 62.300 0.029 0.000 0.998 21 V CB 1.870 33.726 31.823 0.056 0.000 1.042 21 V HN 0.873 nan 8.190 nan 0.000 0.433 22 A N 0.708 123.561 122.820 0.055 0.000 2.604 22 A HA 1.060 5.398 4.320 0.030 0.000 0.295 22 A C -0.245 177.402 177.584 0.106 0.000 1.067 22 A CA -0.068 52.010 52.037 0.069 0.000 0.683 22 A CB 1.542 20.558 19.000 0.026 0.000 1.281 22 A HN 2.516 nan 8.150 nan 0.000 0.407 23 G N -0.535 108.353 108.800 0.147 0.000 2.523 23 G HA2 0.803 4.781 3.960 0.030 0.000 0.291 23 G HA3 0.803 4.781 3.960 0.030 0.000 0.291 23 G C -0.776 174.169 174.900 0.075 0.000 1.450 23 G CA 0.390 45.541 45.100 0.084 0.000 0.790 23 G HN 2.130 nan 8.290 nan 0.000 0.496 24 S N -1.625 114.089 115.700 0.023 0.000 2.607 24 S HA 0.917 5.404 4.470 0.030 0.000 0.273 24 S C -0.751 173.771 174.600 -0.130 0.000 1.148 24 S CA -0.012 58.160 58.200 -0.048 0.000 0.833 24 S CB 1.856 65.109 63.200 0.089 0.000 1.130 24 S HN 2.211 nan 8.310 nan 0.000 0.470 25 S N -0.005 115.479 115.700 -0.361 0.000 2.586 25 S HA 0.420 4.908 4.470 0.030 0.000 0.277 25 S C -1.941 172.477 174.600 -0.304 0.000 1.131 25 S CA -0.604 57.453 58.200 -0.238 0.000 0.848 25 S CB 1.377 64.488 63.200 -0.148 0.000 1.091 25 S HN 0.743 nan 8.310 nan 0.000 0.453 26 E N 0.717 120.869 120.200 -0.079 0.000 2.314 26 E HA 0.682 5.050 4.350 0.030 0.000 0.262 26 E C 0.324 176.908 176.600 -0.025 0.000 1.093 26 E CA -0.183 56.215 56.400 -0.003 0.000 0.908 26 E CB 1.463 31.215 29.700 0.087 0.000 1.091 26 E HN 0.888 nan 8.360 nan 0.000 0.425 27 G N 0.106 108.903 108.800 -0.005 0.000 2.673 27 G HA2 0.185 4.163 3.960 0.030 0.000 0.292 27 G HA3 0.185 4.163 3.960 0.030 0.000 0.292 27 G C -0.105 174.798 174.900 0.005 0.000 1.450 27 G CA -0.517 44.579 45.100 -0.008 0.000 0.837 27 G HN 0.378 nan 8.290 nan 0.000 0.505 28 E N -0.866 119.335 120.200 0.002 0.000 2.358 28 E HA 0.060 4.428 4.350 0.030 0.000 0.195 28 E C 1.145 177.749 176.600 0.008 0.000 1.010 28 E CA 1.262 57.665 56.400 0.005 0.000 0.856 28 E CB 0.268 29.969 29.700 0.001 0.000 0.795 28 E HN 0.617 nan 8.360 nan 0.000 0.504 29 T N -4.243 110.316 114.554 0.008 0.000 2.841 29 T HA 0.240 4.608 4.350 0.030 0.000 0.296 29 T C -2.574 172.139 174.700 0.021 0.000 1.166 29 T CA -1.883 60.224 62.100 0.012 0.000 1.007 29 T CB 1.918 70.790 68.868 0.006 0.000 1.253 29 T HN -0.379 nan 8.240 nan 0.000 0.511 30 P HA -0.007 nan 4.420 nan 0.000 0.215 30 P C 1.624 178.957 177.300 0.056 0.000 1.153 30 P CA 0.328 63.458 63.100 0.049 0.000 0.853 30 P CB 0.038 31.764 31.700 0.045 0.000 0.788 31 L N -0.556 120.681 121.223 0.023 0.000 2.093 31 L HA -0.052 4.306 4.340 0.030 0.000 0.208 31 L C 1.766 178.667 176.870 0.052 0.000 1.085 31 L CA 1.846 56.702 54.840 0.025 0.000 0.755 31 L CB -1.239 40.810 42.059 -0.016 0.000 0.904 31 L HN -0.087 nan 8.230 nan 0.000 0.435 32 N N -0.166 118.545 118.700 0.019 0.000 2.188 32 N HA -0.105 4.653 4.740 0.030 0.000 0.184 32 N C 1.772 177.271 175.510 -0.019 0.000 1.018 32 N CA 1.342 54.389 53.050 -0.005 0.000 0.858 32 N CB -0.127 38.354 38.487 -0.011 0.000 0.989 32 N HN 0.484 nan 8.380 nan 0.000 0.426 33 A N 0.783 123.605 122.820 0.003 0.000 1.898 33 A HA -0.109 4.229 4.320 0.030 0.000 0.216 33 A C 2.057 179.617 177.584 -0.040 0.000 1.181 33 A CA 0.758 52.781 52.037 -0.024 0.000 0.620 33 A CB -0.871 18.130 19.000 0.002 0.000 0.819 33 A HN 0.265 nan 8.150 nan 0.000 0.442 34 F N 1.268 121.131 119.950 -0.145 0.000 2.095 34 F HA -0.202 4.326 4.527 0.002 0.000 0.298 34 F C 1.899 177.511 175.800 -0.314 0.000 1.104 34 F CA 2.206 60.064 58.000 -0.237 0.000 1.232 34 F CB -0.408 38.424 39.000 -0.281 0.000 0.987 34 F HN 0.363 nan 8.300 nan 0.000 0.475 35 D N -0.264 120.036 120.400 -0.166 0.000 2.104 35 D HA -0.150 4.508 4.640 0.030 0.000 0.194 35 D C 2.469 178.582 176.300 -0.312 0.000 0.994 35 D CA 1.773 55.620 54.000 -0.255 0.000 0.830 35 D CB -0.905 39.834 40.800 -0.103 0.000 0.959 35 D HN 0.351 nan 8.370 nan 0.000 0.452 36 G N -0.147 108.520 108.800 -0.222 0.000 2.432 36 G HA2 -0.169 3.809 3.960 0.030 0.000 0.219 36 G HA3 -0.169 3.809 3.960 0.030 0.000 0.219 36 G C 1.683 176.430 174.900 -0.255 0.000 1.135 36 G CA 1.117 46.100 45.100 -0.195 0.000 0.767 36 G HN 0.444 nan 8.290 nan 0.000 0.550 37 A N 0.585 123.197 122.820 -0.347 0.000 1.930 37 A HA 0.152 4.490 4.320 0.030 0.000 0.217 37 A C 2.415 179.692 177.584 -0.512 0.000 1.175 37 A CA 1.062 52.881 52.037 -0.363 0.000 0.627 37 A CB -0.328 18.465 19.000 -0.346 0.000 0.815 37 A HN 0.344 nan 8.150 nan 0.000 0.443 38 L N -0.684 120.044 121.223 -0.825 0.000 2.017 38 L HA -0.196 4.162 4.340 0.030 0.000 0.208 38 L C 2.592 179.205 176.870 -0.428 0.000 1.073 38 L CA 1.205 55.533 54.840 -0.853 0.000 0.745 38 L CB -0.740 40.771 42.059 -0.913 0.000 0.894 38 L HN 0.367 nan 8.230 nan 0.000 0.432 39 L N -0.158 120.864 121.223 -0.334 0.000 2.046 39 L HA -0.251 4.107 4.340 0.030 0.000 0.208 39 L C 2.535 179.313 176.870 -0.154 0.000 1.077 39 L CA 1.466 56.181 54.840 -0.208 0.000 0.747 39 L CB -0.699 41.258 42.059 -0.171 0.000 0.896 39 L HN 0.442 nan 8.230 nan 0.000 0.432 40 N N 0.356 118.965 118.700 -0.151 0.000 2.244 40 N HA -0.160 4.598 4.740 0.030 0.000 0.183 40 N C 1.688 177.161 175.510 -0.062 0.000 1.016 40 N CA 1.246 54.243 53.050 -0.088 0.000 0.866 40 N CB 0.184 38.629 38.487 -0.071 0.000 0.980 40 N HN 0.321 nan 8.380 nan 0.000 0.430 41 A N -0.090 122.683 122.820 -0.079 0.000 2.167 41 A HA 0.251 4.588 4.320 0.030 0.000 0.214 41 A C 1.500 179.064 177.584 -0.033 0.000 1.151 41 A CA 1.132 53.164 52.037 -0.008 0.000 0.735 41 A CB -0.402 18.657 19.000 0.098 0.000 0.802 41 A HN 0.473 nan 8.150 nan 0.000 0.467 42 G N -0.539 108.212 108.800 -0.082 0.000 2.157 42 G HA2 -0.238 3.740 3.960 0.030 0.000 0.239 42 G HA3 -0.238 3.740 3.960 0.030 0.000 0.239 42 G C 0.485 175.319 174.900 -0.109 0.000 0.982 42 G CA 0.343 45.394 45.100 -0.082 0.000 0.650 42 G HN 1.341 nan 8.290 nan 0.000 0.527 43 I N -2.785 117.698 120.570 -0.145 0.000 3.491 43 I HA 0.598 4.786 4.170 0.030 0.000 0.332 43 I C 1.355 177.328 176.117 -0.240 0.000 1.565 43 I CA 0.142 61.337 61.300 -0.175 0.000 1.050 43 I CB 0.317 38.239 38.000 -0.131 0.000 1.348 43 I HN 0.016 nan 8.210 nan 0.000 0.506 44 G N 1.390 110.050 108.800 -0.234 0.000 2.650 44 G HA2 -0.045 3.932 3.960 0.030 0.000 0.214 44 G HA3 -0.045 3.932 3.960 0.030 0.000 0.214 44 G C 0.677 175.463 174.900 -0.189 0.000 1.136 44 G CA 0.161 45.110 45.100 -0.251 0.000 0.789 44 G HN 0.422 nan 8.290 nan 0.000 0.536 45 N N 0.199 118.806 118.700 -0.155 0.000 2.467 45 N HA 0.212 4.970 4.740 0.030 0.000 0.278 45 N C -0.340 175.102 175.510 -0.113 0.000 1.306 45 N CA -0.024 52.954 53.050 -0.119 0.000 0.905 45 N CB 1.658 40.087 38.487 -0.096 0.000 1.236 45 N HN 0.255 nan 8.380 nan 0.000 0.509 46 V N -2.529 117.307 119.914 -0.130 0.000 3.102 46 V HA 0.584 4.721 4.120 0.030 0.000 0.312 46 V C -0.390 175.654 176.094 -0.083 0.000 1.135 46 V CA -1.125 61.106 62.300 -0.116 0.000 1.022 46 V CB 2.358 34.080 31.823 -0.170 0.000 1.056 46 V HN -0.074 nan 8.190 nan 0.000 0.436 47 N N 2.499 121.172 118.700 -0.045 0.000 2.406 47 N HA 0.433 5.191 4.740 0.030 0.000 0.251 47 N C -0.775 174.749 175.510 0.023 0.000 1.069 47 N CA -0.101 52.945 53.050 -0.007 0.000 0.947 47 N CB 1.352 39.846 38.487 0.012 0.000 1.111 47 N HN 0.651 nan 8.380 nan 0.000 0.497 48 L N 3.918 125.166 121.223 0.042 0.000 2.281 48 L HA 0.397 4.755 4.340 0.030 0.000 0.285 48 L C 0.430 177.411 176.870 0.184 0.000 1.074 48 L CA -0.318 54.593 54.840 0.118 0.000 0.817 48 L CB 0.657 42.786 42.059 0.117 0.000 1.168 48 L HN 0.305 nan 8.230 nan 0.000 0.434 49 I N 4.498 125.177 120.570 0.182 0.000 2.306 49 I HA 0.263 4.451 4.170 0.030 0.000 0.288 49 I C 0.523 176.752 176.117 0.186 0.000 1.036 49 I CA -0.458 60.937 61.300 0.158 0.000 1.221 49 I CB 1.062 39.134 38.000 0.119 0.000 1.385 49 I HN 0.576 nan 8.210 nan 0.000 0.472 50 R N 7.226 127.834 120.500 0.179 0.000 2.449 50 R HA 0.332 4.689 4.340 0.030 0.000 0.296 50 R C -0.331 175.983 176.300 0.024 0.000 1.047 50 R CA -0.011 56.131 56.100 0.069 0.000 1.018 50 R CB 0.455 30.696 30.300 -0.098 0.000 0.962 50 R HN 0.663 nan 8.270 nan 0.000 0.428 51 I N 0.769 121.348 120.570 0.015 0.000 2.863 51 I HA 0.343 4.531 4.170 0.030 0.000 0.311 51 I C 0.995 177.102 176.117 -0.017 0.000 1.026 51 I CA -0.784 60.527 61.300 0.018 0.000 1.077 51 I CB 2.277 40.305 38.000 0.047 0.000 1.262 51 I HN 0.623 nan 8.210 nan 0.000 0.461 52 S N 2.549 118.246 115.700 -0.005 0.000 2.453 52 S HA 0.309 4.796 4.470 0.030 0.000 0.231 52 S C 1.006 175.603 174.600 -0.005 0.000 1.005 52 S CA 0.257 58.449 58.200 -0.014 0.000 0.949 52 S CB -0.200 62.996 63.200 -0.006 0.000 0.774 52 S HN 2.044 nan 8.310 nan 0.000 0.510 53 A N 0.449 123.277 122.820 0.013 0.000 4.288 53 A HA 0.160 4.497 4.320 0.030 0.000 0.214 53 A C -0.492 177.119 177.584 0.046 0.000 1.140 53 A CA -0.484 51.570 52.037 0.028 0.000 0.816 53 A CB -1.905 17.107 19.000 0.020 0.000 0.932 53 A HN 0.355 nan 8.150 nan 0.000 0.427 54 I N 1.619 122.223 120.570 0.056 0.000 2.499 54 I HA 0.453 4.641 4.170 0.030 0.000 0.288 54 I C 0.293 176.458 176.117 0.080 0.000 1.048 54 I CA -0.486 60.860 61.300 0.077 0.000 1.062 54 I CB 1.830 39.874 38.000 0.074 0.000 1.238 54 I HN 0.766 nan 8.210 nan 0.000 0.426 55 M N 8.313 127.973 119.600 0.100 0.000 2.108 55 M HA 0.417 4.914 4.480 0.030 0.000 0.354 55 M C -2.422 173.927 176.300 0.082 0.000 1.229 55 M CA -1.202 54.147 55.300 0.082 0.000 1.081 55 M CB 1.264 33.918 32.600 0.091 0.000 1.606 55 M HN 0.147 nan 8.290 nan 0.000 0.467 56 P HA 0.138 nan 4.420 nan 0.000 0.266 56 P C -2.575 174.751 177.300 0.044 0.000 1.195 56 P CA -0.450 62.675 63.100 0.043 0.000 0.768 56 P CB -0.236 31.471 31.700 0.012 0.000 0.838 57 P HA -0.068 nan 4.420 nan 0.000 0.266 57 P C 0.267 177.577 177.300 0.018 0.000 1.193 57 P CA 0.879 63.995 63.100 0.026 0.000 0.770 57 P CB 0.104 31.807 31.700 0.004 0.000 0.836 58 E N -1.848 118.361 120.200 0.016 0.000 3.916 58 E HA -0.249 4.119 4.350 0.030 0.000 0.331 58 E C 0.310 176.918 176.600 0.013 0.000 0.729 58 E CA 1.373 57.779 56.400 0.012 0.000 1.222 58 E CB -2.161 27.543 29.700 0.006 0.000 1.633 58 E HN 0.639 nan 8.360 nan 0.000 0.437 59 A N 1.420 124.249 122.820 0.016 0.000 2.477 59 A HA 0.227 4.565 4.320 0.030 0.000 0.246 59 A C 0.443 178.037 177.584 0.017 0.000 1.078 59 A CA 0.417 52.459 52.037 0.009 0.000 0.770 59 A CB 0.287 19.291 19.000 0.006 0.000 1.011 59 A HN 0.201 nan 8.150 nan 0.000 0.494 60 E N 2.152 122.361 120.200 0.015 0.000 2.204 60 E HA 0.400 4.768 4.350 0.030 0.000 0.276 60 E C -0.740 175.875 176.600 0.026 0.000 0.974 60 E CA -0.752 55.660 56.400 0.020 0.000 0.815 60 E CB 0.652 30.365 29.700 0.021 0.000 1.119 60 E HN 0.539 nan 8.360 nan 0.000 0.393 61 I N 5.596 126.181 120.570 0.025 0.000 2.379 61 I HA 0.103 4.290 4.170 0.030 0.000 0.290 61 I C 0.275 176.409 176.117 0.029 0.000 1.063 61 I CA -0.115 61.201 61.300 0.027 0.000 1.351 61 I CB 0.041 38.053 38.000 0.019 0.000 1.410 61 I HN 0.316 nan 8.210 nan 0.000 0.505 62 V N 5.447 125.384 119.914 0.038 0.000 3.040 62 V HA 0.680 4.818 4.120 0.030 0.000 0.312 62 V C -2.814 173.304 176.094 0.040 0.000 1.115 62 V CA -2.521 59.804 62.300 0.041 0.000 0.998 62 V CB 1.833 33.690 31.823 0.056 0.000 1.042 62 V HN 0.405 nan 8.190 nan 0.000 0.433 63 P HA 0.247 nan 4.420 nan 0.000 0.269 63 P C -0.371 176.948 177.300 0.032 0.000 1.209 63 P CA -0.231 62.886 63.100 0.027 0.000 0.776 63 P CB 0.377 32.091 31.700 0.022 0.000 0.876 64 L N 6.032 127.266 121.223 0.018 0.000 2.628 64 L HA 0.095 4.453 4.340 0.030 0.000 0.274 64 L C -2.030 174.842 176.870 0.003 0.000 1.209 64 L CA -0.609 54.233 54.840 0.004 0.000 0.930 64 L CB -0.793 41.253 42.059 -0.022 0.000 1.183 64 L HN 0.352 nan 8.230 nan 0.000 0.492 65 P HA 0.182 nan 4.420 nan 0.000 0.277 65 P C -1.289 175.998 177.300 -0.022 0.000 1.271 65 P CA -0.578 62.548 63.100 0.043 0.000 0.795 65 P CB 0.398 32.193 31.700 0.158 0.000 1.101 66 K N 0.898 121.302 120.400 0.006 0.000 2.363 66 K HA 0.219 4.556 4.320 0.030 0.000 0.289 66 K C -0.319 176.249 176.600 -0.055 0.000 1.063 66 K CA -0.019 56.254 56.287 -0.025 0.000 0.967 66 K CB -0.334 32.170 32.500 0.007 0.000 0.987 66 K HN 0.339 nan 8.250 nan 0.000 0.473 67 L N 5.680 126.806 121.223 -0.160 0.000 2.292 67 L HA 0.321 4.679 4.340 0.030 0.000 0.284 67 L C -1.965 174.820 176.870 -0.142 0.000 1.065 67 L CA -2.355 52.318 54.840 -0.278 0.000 0.806 67 L CB 0.685 42.455 42.059 -0.482 0.000 1.175 67 L HN 0.350 nan 8.230 nan 0.000 0.431 68 P HA 0.158 nan 4.420 nan 0.000 0.271 68 P C -0.342 176.929 177.300 -0.048 0.000 1.216 68 P CA -0.196 62.899 63.100 -0.009 0.000 0.776 68 P CB 0.496 32.237 31.700 0.069 0.000 0.881 69 M N 1.754 121.331 119.600 -0.039 0.000 2.251 69 M HA 0.140 4.637 4.480 0.030 0.000 0.343 69 M C 1.509 177.789 176.300 -0.032 0.000 1.245 69 M CA 1.240 56.511 55.300 -0.049 0.000 1.061 69 M CB -0.431 32.145 32.600 -0.039 0.000 1.723 69 M HN 0.817 nan 8.290 nan 0.000 0.449 70 G N 1.488 110.262 108.800 -0.043 0.000 2.179 70 G HA2 -0.219 3.758 3.960 0.030 0.000 0.260 70 G HA3 -0.219 3.758 3.960 0.030 0.000 0.260 70 G C 0.276 175.172 174.900 -0.007 0.000 0.977 70 G CA 0.070 45.156 45.100 -0.023 0.000 0.641 70 G HN 1.111 nan 8.290 nan 0.000 0.533 71 A N 0.052 122.859 122.820 -0.021 0.000 2.531 71 A HA 0.533 4.871 4.320 0.030 0.000 0.236 71 A C 0.721 178.327 177.584 0.036 0.000 1.062 71 A CA 0.404 52.456 52.037 0.025 0.000 0.760 71 A CB 0.198 19.138 19.000 -0.100 0.000 0.995 71 A HN 0.960 nan 8.150 nan 0.000 0.501 72 L N 3.322 124.629 121.223 0.139 0.000 2.282 72 L HA 0.270 4.628 4.340 0.030 0.000 0.287 72 L C -0.702 176.318 176.870 0.249 0.000 1.075 72 L CA -0.416 54.506 54.840 0.137 0.000 0.839 72 L CB 0.736 42.859 42.059 0.107 0.000 1.219 72 L HN 0.432 nan 8.230 nan 0.000 0.434 73 V N 5.292 125.297 119.914 0.153 0.000 2.328 73 V HA 0.279 4.416 4.120 0.030 0.000 0.278 73 V C -2.147 174.064 176.094 0.195 0.000 1.021 73 V CA -1.954 60.459 62.300 0.187 0.000 0.838 73 V CB 1.258 33.064 31.823 -0.028 0.000 0.999 73 V HN 0.532 nan 8.190 nan 0.000 0.447 74 P HA 0.248 nan 4.420 nan 0.000 0.270 74 P C -0.390 177.012 177.300 0.169 0.000 1.242 74 P CA 0.408 63.612 63.100 0.173 0.000 0.768 74 P CB 0.339 32.127 31.700 0.146 0.000 0.820 75 T N 2.300 116.972 114.554 0.196 0.000 2.921 75 T HA 0.614 4.981 4.350 0.030 0.000 0.297 75 T C -0.546 174.301 174.700 0.245 0.000 1.013 75 T CA -0.532 61.711 62.100 0.239 0.000 0.990 75 T CB 1.671 70.736 68.868 0.329 0.000 1.023 75 T HN 0.215 nan 8.240 nan 0.000 0.447 76 A N 3.422 126.340 122.820 0.163 0.000 2.289 76 A HA 0.804 5.142 4.320 0.030 0.000 0.298 76 A C -0.836 176.833 177.584 0.143 0.000 1.208 76 A CA -0.500 51.582 52.037 0.076 0.000 0.845 76 A CB -0.126 18.902 19.000 0.047 0.000 1.125 76 A HN 0.912 nan 8.150 nan 0.000 0.517 77 Y N -0.278 120.038 120.300 0.027 0.000 2.638 77 Y HA 0.785 5.332 4.550 -0.004 0.000 0.335 77 Y C -0.145 175.767 175.900 0.019 0.000 1.155 77 Y CA -0.956 57.109 58.100 -0.059 0.000 1.046 77 Y CB 0.834 39.246 38.460 -0.081 0.000 1.303 77 Y HN 0.883 nan 8.280 nan 0.000 0.460 78 G N 0.859 109.772 108.800 0.188 0.000 2.638 78 G HA2 0.615 4.593 3.960 0.030 0.000 0.302 78 G HA3 0.615 4.593 3.960 0.030 0.000 0.302 78 G C -2.252 172.830 174.900 0.303 0.000 1.365 78 G CA -0.966 44.239 45.100 0.175 0.000 0.987 78 G HN 1.201 nan 8.290 nan 0.000 0.495 79 Y N -0.162 120.260 120.300 0.203 0.000 2.638 79 Y HA 0.819 5.401 4.550 0.054 0.000 0.335 79 Y C -1.556 174.431 175.900 0.145 0.000 1.155 79 Y CA -1.678 56.577 58.100 0.258 0.000 1.046 79 Y CB 1.938 40.750 38.460 0.588 0.000 1.303 79 Y HN 0.679 nan 8.280 nan 0.000 0.460 80 I N 3.303 123.924 120.570 0.085 0.000 2.644 80 I HA 0.607 4.795 4.170 0.030 0.000 0.291 80 I C -1.961 174.229 176.117 0.121 0.000 1.180 80 I CA -0.976 60.293 61.300 -0.052 0.000 1.040 80 I CB 1.699 39.649 38.000 -0.084 0.000 1.255 80 I HN 0.755 nan 8.210 nan 0.000 0.422 81 I N 5.971 126.602 120.570 0.101 0.000 2.474 81 I HA 0.501 4.689 4.170 0.030 0.000 0.294 81 I C -0.464 175.693 176.117 0.066 0.000 1.005 81 I CA -0.534 60.843 61.300 0.128 0.000 1.113 81 I CB 2.071 40.181 38.000 0.182 0.000 1.289 81 I HN 0.513 nan 8.210 nan 0.000 0.436 82 S N 2.924 118.664 115.700 0.067 0.000 2.540 82 S HA 0.381 4.869 4.470 0.030 0.000 0.275 82 S C -0.851 173.783 174.600 0.057 0.000 1.123 82 S CA -0.712 57.520 58.200 0.053 0.000 0.907 82 S CB 1.380 64.612 63.200 0.052 0.000 1.081 82 S HN 0.723 nan 8.310 nan 0.000 0.476 83 D N 2.522 122.948 120.400 0.043 0.000 2.559 83 D HA 0.201 4.859 4.640 0.030 0.000 0.234 83 D C -0.256 176.065 176.300 0.034 0.000 1.226 83 D CA -0.148 53.876 54.000 0.040 0.000 0.830 83 D CB 0.166 40.984 40.800 0.032 0.000 1.028 83 D HN 0.216 nan 8.370 nan 0.000 0.492 84 V N 1.574 121.510 119.914 0.036 0.000 2.333 84 V HA 0.333 4.471 4.120 0.030 0.000 0.274 84 V C -2.212 173.900 176.094 0.031 0.000 1.028 84 V CA -1.762 60.555 62.300 0.028 0.000 0.851 84 V CB 1.400 33.237 31.823 0.023 0.000 1.000 84 V HN -0.044 nan 8.190 nan 0.000 0.456 85 P HA 0.181 nan 4.420 nan 0.000 0.265 85 P C 1.110 178.419 177.300 0.014 0.000 1.193 85 P CA 1.440 64.553 63.100 0.021 0.000 0.765 85 P CB 0.695 32.404 31.700 0.016 0.000 0.823 86 G N 1.863 110.668 108.800 0.008 0.000 2.267 86 G HA2 -0.309 3.669 3.960 0.030 0.000 0.257 86 G HA3 -0.309 3.669 3.960 0.030 0.000 0.257 86 G C 0.347 175.250 174.900 0.005 0.000 0.998 86 G CA 0.280 45.380 45.100 -0.000 0.000 0.620 86 G HN 0.629 nan 8.290 nan 0.000 0.529 87 E N 1.788 121.998 120.200 0.018 0.000 2.417 87 E HA 0.467 4.835 4.350 0.030 0.000 0.261 87 E C 0.216 176.834 176.600 0.030 0.000 1.000 87 E CA 0.547 56.961 56.400 0.024 0.000 0.919 87 E CB 0.262 29.980 29.700 0.031 0.000 0.955 87 E HN 0.166 nan 8.360 nan 0.000 0.455 88 T N 6.516 121.085 114.554 0.025 0.000 2.728 88 T HA 0.409 4.777 4.350 0.030 0.000 0.296 88 T C 0.025 174.752 174.700 0.045 0.000 0.940 88 T CA -0.500 61.617 62.100 0.030 0.000 1.013 88 T CB -0.203 68.676 68.868 0.019 0.000 0.912 88 T HN 0.468 nan 8.240 nan 0.000 0.484 89 I N 0.029 120.642 120.570 0.071 0.000 2.603 89 I HA 0.875 5.062 4.170 0.030 0.000 0.300 89 I C -0.340 175.821 176.117 0.073 0.000 1.017 89 I CA -0.732 60.606 61.300 0.063 0.000 1.098 89 I CB 2.253 40.297 38.000 0.073 0.000 1.279 89 I HN 0.363 nan 8.210 nan 0.000 0.437 90 S N 2.681 118.404 115.700 0.039 0.000 2.595 90 S HA 0.925 5.413 4.470 0.030 0.000 0.281 90 S C -0.832 173.771 174.600 0.005 0.000 1.117 90 S CA -0.682 57.546 58.200 0.047 0.000 0.873 90 S CB 2.035 65.276 63.200 0.068 0.000 1.108 90 S HN 1.012 nan 8.310 nan 0.000 0.477 91 A N 0.835 123.673 122.820 0.030 0.000 2.486 91 A HA 0.969 5.307 4.320 0.030 0.000 0.300 91 A C -1.016 176.587 177.584 0.031 0.000 1.048 91 A CA -0.597 51.443 52.037 0.005 0.000 0.696 91 A CB 1.511 20.525 19.000 0.023 0.000 1.278 91 A HN 1.306 nan 8.150 nan 0.000 0.405 92 A N 1.432 124.279 122.820 0.045 0.000 2.572 92 A HA 0.810 5.148 4.320 0.030 0.000 0.295 92 A C -1.432 176.176 177.584 0.040 0.000 1.072 92 A CA -0.355 51.716 52.037 0.057 0.000 0.691 92 A CB 1.153 20.222 19.000 0.115 0.000 1.291 92 A HN 0.802 nan 8.150 nan 0.000 0.404 93 I N 1.356 121.936 120.570 0.016 0.000 2.686 93 I HA 0.611 4.799 4.170 0.030 0.000 0.295 93 I C -0.109 176.016 176.117 0.014 0.000 1.114 93 I CA -0.165 61.141 61.300 0.010 0.000 1.038 93 I CB 2.297 40.285 38.000 -0.020 0.000 1.238 93 I HN 0.925 nan 8.210 nan 0.000 0.420 94 S N 4.558 120.269 115.700 0.017 0.000 2.549 94 S HA 0.820 5.307 4.470 0.030 0.000 0.280 94 S C -1.165 173.443 174.600 0.014 0.000 1.109 94 S CA -0.663 57.542 58.200 0.008 0.000 0.905 94 S CB 2.355 65.555 63.200 0.001 0.000 1.081 94 S HN 0.221 nan 8.310 nan 0.000 0.477 95 V N 1.687 121.603 119.914 0.004 0.000 2.419 95 V HA 0.723 4.860 4.120 0.030 0.000 0.287 95 V C 0.256 176.337 176.094 -0.021 0.000 1.017 95 V CA -0.630 61.680 62.300 0.017 0.000 0.844 95 V CB 0.995 32.832 31.823 0.025 0.000 1.011 95 V HN 1.217 nan 8.190 nan 0.000 0.429 96 A N 6.689 129.491 122.820 -0.030 0.000 2.354 96 A HA 0.757 5.095 4.320 0.030 0.000 0.281 96 A C -0.288 177.180 177.584 -0.193 0.000 1.174 96 A CA -0.119 51.783 52.037 -0.226 0.000 0.828 96 A CB -0.016 18.771 19.000 -0.354 0.000 1.099 96 A HN 0.792 nan 8.150 nan 0.000 0.516 97 I N 5.450 125.883 120.570 -0.228 0.000 2.336 97 I HA 0.326 4.514 4.170 0.030 0.000 0.292 97 I C -1.965 174.106 176.117 -0.076 0.000 0.991 97 I CA -2.180 59.084 61.300 -0.060 0.000 1.227 97 I CB 2.150 40.130 38.000 -0.033 0.000 1.366 97 I HN 0.498 nan 8.210 nan 0.000 0.466 98 P HA 0.204 nan 4.420 nan 0.000 0.281 98 P C -0.333 177.048 177.300 0.136 0.000 1.249 98 P CA -0.535 62.773 63.100 0.345 0.000 0.810 98 P CB 1.569 33.531 31.700 0.437 0.000 1.008 99 K N 0.021 120.494 120.400 0.122 0.000 2.062 99 K HA -0.065 4.273 4.320 0.030 0.000 0.205 99 K C 0.720 177.334 176.600 0.023 0.000 1.051 99 K CA 1.007 57.326 56.287 0.053 0.000 0.941 99 K CB -0.197 32.334 32.500 0.051 0.000 0.719 99 K HN 0.506 nan 8.250 nan 0.000 0.440 100 D N 1.490 121.892 120.400 0.004 0.000 2.344 100 D HA -0.006 4.651 4.640 0.030 0.000 0.253 100 D C 0.515 176.780 176.300 -0.058 0.000 1.255 100 D CA 0.130 54.096 54.000 -0.057 0.000 0.894 100 D CB 0.811 41.529 40.800 -0.135 0.000 1.067 100 D HN -0.167 nan 8.370 nan 0.000 0.492 101 K N 1.637 122.016 120.400 -0.035 0.000 2.442 101 K HA -0.088 4.250 4.320 0.030 0.000 0.198 101 K C 1.678 178.252 176.600 -0.044 0.000 1.044 101 K CA 0.446 56.720 56.287 -0.023 0.000 0.948 101 K CB -0.372 32.122 32.500 -0.010 0.000 0.762 101 K HN 0.458 nan 8.250 nan 0.000 0.472 102 S N -0.160 115.493 115.700 -0.079 0.000 2.522 102 S HA 0.039 4.527 4.470 0.030 0.000 0.227 102 S C 0.969 175.485 174.600 -0.140 0.000 0.986 102 S CA -0.138 58.008 58.200 -0.090 0.000 0.929 102 S CB -0.224 62.919 63.200 -0.094 0.000 0.769 102 S HN 0.097 nan 8.310 nan 0.000 0.529 103 L N 1.855 122.954 121.223 -0.206 0.000 2.399 103 L HA 0.440 4.797 4.340 0.030 0.000 0.265 103 L C 0.939 177.753 176.870 -0.094 0.000 1.089 103 L CA -1.261 53.370 54.840 -0.348 0.000 0.802 103 L CB 0.996 42.607 42.059 -0.746 0.000 1.180 103 L HN 0.427 nan 8.230 nan 0.000 0.454 104 C N -0.290 119.023 119.300 0.023 0.000 2.500 104 C HA 0.766 5.244 4.460 0.030 0.000 0.367 104 C C 0.725 175.927 174.990 0.352 0.000 1.283 104 C CA -0.714 58.418 59.018 0.191 0.000 2.456 104 C CB 0.201 28.074 27.740 0.222 0.000 2.457 104 C HN 0.830 nan 8.230 nan 0.000 0.632 105 G N 0.228 109.202 108.800 0.290 0.000 2.437 105 G HA2 0.568 4.546 3.960 0.030 0.000 0.319 105 G HA3 0.568 4.546 3.960 0.030 0.000 0.319 105 G C -1.349 173.748 174.900 0.329 0.000 1.158 105 G CA -0.566 44.748 45.100 0.357 0.000 0.899 105 G HN 0.934 nan 8.290 nan 0.000 0.502 106 L N 0.919 122.377 121.223 0.391 0.000 2.322 106 L HA 0.642 5.000 4.340 0.030 0.000 0.281 106 L C -0.489 176.470 176.870 0.149 0.000 1.014 106 L CA -0.780 54.211 54.840 0.251 0.000 0.815 106 L CB 1.396 43.638 42.059 0.305 0.000 1.247 106 L HN 0.393 nan 8.230 nan 0.000 0.421 107 I N 5.905 126.533 120.570 0.095 0.000 2.362 107 I HA 0.402 4.590 4.170 0.030 0.000 0.289 107 I C -0.417 175.728 176.117 0.047 0.000 0.994 107 I CA -0.400 60.938 61.300 0.063 0.000 1.158 107 I CB 1.438 39.471 38.000 0.054 0.000 1.315 107 I HN 0.457 nan 8.210 nan 0.000 0.451 108 M N 5.445 125.069 119.600 0.041 0.000 2.528 108 M HA 0.436 4.934 4.480 0.030 0.000 0.321 108 M C -0.600 175.726 176.300 0.042 0.000 1.153 108 M CA -0.697 54.626 55.300 0.038 0.000 0.951 108 M CB 1.983 34.604 32.600 0.035 0.000 1.705 108 M HN 0.533 nan 8.290 nan 0.000 0.451 109 E N 1.471 121.701 120.200 0.051 0.000 2.288 109 E HA 0.709 5.077 4.350 0.030 0.000 0.268 109 E C -1.794 174.883 176.600 0.129 0.000 0.885 109 E CA -0.769 55.667 56.400 0.059 0.000 0.767 109 E CB 2.472 32.183 29.700 0.018 0.000 1.220 109 E HN 0.506 nan 8.360 nan 0.000 0.427 110 Y N 0.889 121.176 120.300 -0.020 0.000 2.519 110 Y HA 0.412 4.981 4.550 0.032 0.000 0.336 110 Y C -1.861 174.030 175.900 -0.014 0.000 1.089 110 Y CA -0.650 57.438 58.100 -0.019 0.000 1.025 110 Y CB 1.761 40.211 38.460 -0.016 0.000 1.318 110 Y HN 0.780 nan 8.280 nan 0.000 0.452 111 E N 3.920 123.600 120.200 -0.867 0.000 2.383 111 E HA 0.811 5.178 4.350 0.030 0.000 0.275 111 E C -1.245 174.843 176.600 -0.854 0.000 0.918 111 E CA -0.817 55.208 56.400 -0.625 0.000 0.764 111 E CB 2.275 31.796 29.700 -0.299 0.000 1.252 111 E HN 1.054 nan 8.360 nan 0.000 0.449 112 G N 0.870 109.397 108.800 -0.455 0.000 2.356 112 G HA2 0.308 4.285 3.960 0.030 0.000 0.294 112 G HA3 0.308 4.285 3.960 0.030 0.000 0.294 112 G C -1.514 173.337 174.900 -0.081 0.000 1.423 112 G CA -1.038 43.901 45.100 -0.268 0.000 0.806 112 G HN 0.289 nan 8.290 nan 0.000 0.527 113 K N 0.551 120.936 120.400 -0.026 0.000 2.142 113 K HA 0.499 4.837 4.320 0.030 0.000 0.250 113 K C -0.038 176.585 176.600 0.038 0.000 1.148 113 K CA -0.143 56.150 56.287 0.010 0.000 1.040 113 K CB -0.308 32.197 32.500 0.009 0.000 1.569 113 K HN 0.799 nan 8.250 nan 0.000 0.361 114 C N -1.513 117.818 119.300 0.052 0.000 3.284 114 C HA 0.570 5.047 4.460 0.030 0.000 0.348 114 C C 0.201 175.230 174.990 0.065 0.000 1.448 114 C CA -1.258 57.802 59.018 0.070 0.000 1.223 114 C CB 0.896 28.708 27.740 0.120 0.000 1.588 114 C HN 0.622 nan 8.230 nan 0.000 0.451 115 S N 0.477 116.213 115.700 0.060 0.000 2.624 115 S HA 0.268 4.756 4.470 0.030 0.000 0.263 115 S C 0.871 175.508 174.600 0.062 0.000 1.287 115 S CA 0.264 58.494 58.200 0.050 0.000 0.990 115 S CB 0.833 64.055 63.200 0.035 0.000 0.950 115 S HN 1.156 nan 8.310 nan 0.000 0.561 116 K N 1.094 121.525 120.400 0.051 0.000 2.097 116 K HA -0.127 4.211 4.320 0.030 0.000 0.206 116 K C 1.857 178.486 176.600 0.049 0.000 1.049 116 K CA 1.371 57.691 56.287 0.054 0.000 0.933 116 K CB -0.279 32.247 32.500 0.042 0.000 0.717 116 K HN 0.670 nan 8.250 nan 0.000 0.442 117 K N 0.616 121.037 120.400 0.035 0.000 2.026 117 K HA -0.189 4.149 4.320 0.030 0.000 0.208 117 K C 2.214 178.828 176.600 0.022 0.000 1.048 117 K CA 1.760 58.061 56.287 0.023 0.000 0.929 117 K CB -0.111 32.398 32.500 0.015 0.000 0.713 117 K HN 0.305 nan 8.250 nan 0.000 0.439 118 E N 0.812 121.031 120.200 0.032 0.000 2.072 118 E HA -0.185 4.183 4.350 0.030 0.000 0.191 118 E C 2.015 178.635 176.600 0.033 0.000 0.985 118 E CA 0.967 57.381 56.400 0.024 0.000 0.801 118 E CB -0.030 29.695 29.700 0.042 0.000 0.750 118 E HN 0.313 nan 8.360 nan 0.000 0.452 119 A N 1.247 124.139 122.820 0.120 0.000 1.883 119 A HA -0.277 4.061 4.320 0.030 0.000 0.217 119 A C 2.071 179.722 177.584 0.112 0.000 1.186 119 A CA 1.909 54.088 52.037 0.237 0.000 0.624 119 A CB -0.707 18.442 19.000 0.249 0.000 0.822 119 A HN 0.449 nan 8.150 nan 0.000 0.444 120 E N -0.291 119.947 120.200 0.063 0.000 2.077 120 E HA -0.238 4.130 4.350 0.030 0.000 0.193 120 E C 2.091 178.683 176.600 -0.014 0.000 0.989 120 E CA 1.546 57.962 56.400 0.027 0.000 0.800 120 E CB -0.131 29.581 29.700 0.021 0.000 0.746 120 E HN 0.623 nan 8.360 nan 0.000 0.452 121 K N -0.339 120.044 120.400 -0.029 0.000 2.026 121 K HA -0.146 4.192 4.320 0.030 0.000 0.208 121 K C 2.049 178.590 176.600 -0.099 0.000 1.048 121 K CA 1.905 58.160 56.287 -0.053 0.000 0.929 121 K CB -0.149 32.322 32.500 -0.048 0.000 0.713 121 K HN 0.097 nan 8.250 nan 0.000 0.439 122 T N 0.690 115.141 114.554 -0.171 0.000 2.708 122 T HA -0.138 4.229 4.350 0.030 0.000 0.266 122 T C 1.771 176.326 174.700 -0.241 0.000 1.037 122 T CA 1.385 63.297 62.100 -0.313 0.000 1.146 122 T CB -0.256 68.174 68.868 -0.729 0.000 0.865 122 T HN 0.080 nan 8.240 nan 0.000 0.435 123 V N 1.337 121.161 119.914 -0.149 0.000 2.515 123 V HA -0.136 4.002 4.120 0.030 0.000 0.250 123 V C 2.531 178.604 176.094 -0.036 0.000 1.058 123 V CA 1.621 63.897 62.300 -0.039 0.000 1.064 123 V CB -0.425 31.431 31.823 0.056 0.000 0.675 123 V HN 0.380 nan 8.190 nan 0.000 0.461 124 R N -0.418 120.055 120.500 -0.045 0.000 2.090 124 R HA -0.153 4.204 4.340 0.030 0.000 0.228 124 R C 2.261 178.533 176.300 -0.047 0.000 1.110 124 R CA 1.534 57.609 56.100 -0.041 0.000 0.973 124 R CB -0.245 30.032 30.300 -0.039 0.000 0.869 124 R HN 0.486 nan 8.270 nan 0.000 0.440 125 E N 1.043 121.206 120.200 -0.061 0.000 2.072 125 E HA -0.131 4.236 4.350 0.030 0.000 0.191 125 E C 1.841 178.415 176.600 -0.044 0.000 0.985 125 E CA 1.415 57.781 56.400 -0.056 0.000 0.801 125 E CB -0.037 29.618 29.700 -0.074 0.000 0.750 125 E HN 0.186 nan 8.360 nan 0.000 0.452 126 M N -0.250 119.319 119.600 -0.052 0.000 2.108 126 M HA -0.160 4.338 4.480 0.030 0.000 0.261 126 M C 2.291 178.592 176.300 0.001 0.000 1.066 126 M CA 1.782 57.064 55.300 -0.029 0.000 1.107 126 M CB -0.309 32.276 32.600 -0.026 0.000 1.356 126 M HN 0.236 nan 8.290 nan 0.000 0.406 127 A N 0.225 123.048 122.820 0.004 0.000 1.902 127 A HA -0.204 4.134 4.320 0.030 0.000 0.217 127 A C 2.148 179.761 177.584 0.048 0.000 1.181 127 A CA 1.946 54.002 52.037 0.030 0.000 0.623 127 A CB -0.659 18.336 19.000 -0.007 0.000 0.818 127 A HN 0.466 nan 8.150 nan 0.000 0.443 128 K N -0.287 120.115 120.400 0.005 0.000 2.057 128 K HA -0.093 4.245 4.320 0.030 0.000 0.207 128 K C 1.798 178.436 176.600 0.063 0.000 1.049 128 K CA 1.588 57.885 56.287 0.017 0.000 0.931 128 K CB -0.313 32.180 32.500 -0.012 0.000 0.714 128 K HN 0.495 nan 8.250 nan 0.000 0.440 129 I N 0.630 121.218 120.570 0.030 0.000 2.226 129 I HA -0.191 3.997 4.170 0.030 0.000 0.245 129 I C 2.416 178.542 176.117 0.014 0.000 1.100 129 I CA 1.351 62.659 61.300 0.014 0.000 1.374 129 I CB -0.508 37.486 38.000 -0.010 0.000 1.057 129 I HN 0.388 nan 8.210 nan 0.000 0.413 130 G N 0.367 109.189 108.800 0.037 0.000 2.422 130 G HA2 -0.254 3.723 3.960 0.030 0.000 0.218 130 G HA3 -0.254 3.723 3.960 0.030 0.000 0.218 130 G C 1.501 176.368 174.900 -0.055 0.000 1.146 130 G CA 0.522 45.618 45.100 -0.006 0.000 0.769 130 G HN 0.221 nan 8.290 nan 0.000 0.547 131 F N 1.076 120.954 119.950 -0.120 0.000 2.259 131 F HA 0.134 4.678 4.527 0.028 0.000 0.298 131 F C 2.712 178.449 175.800 -0.105 0.000 1.088 131 F CA 1.053 58.987 58.000 -0.110 0.000 1.358 131 F CB -0.004 39.007 39.000 0.019 0.000 1.040 131 F HN 0.229 nan 8.300 nan 0.000 0.505 132 E N -0.558 119.688 120.200 0.076 0.000 2.152 132 E HA -0.189 4.179 4.350 0.030 0.000 0.192 132 E C 2.183 178.749 176.600 -0.057 0.000 0.983 132 E CA 1.059 57.472 56.400 0.023 0.000 0.818 132 E CB -0.196 29.520 29.700 0.028 0.000 0.758 132 E HN 0.409 nan 8.360 nan 0.000 0.467 133 M N 0.061 119.597 119.600 -0.107 0.000 2.229 133 M HA -0.108 4.390 4.480 0.030 0.000 0.264 133 M C 2.039 178.204 176.300 -0.225 0.000 1.063 133 M CA 1.369 56.584 55.300 -0.141 0.000 1.114 133 M CB 0.000 32.514 32.600 -0.143 0.000 1.387 133 M HN -0.048 nan 8.290 nan 0.000 0.420 134 R N -0.336 119.926 120.500 -0.397 0.000 2.210 134 R HA 0.115 4.473 4.340 0.030 0.000 0.203 134 R C 1.171 177.272 176.300 -0.332 0.000 1.010 134 R CA 0.661 56.380 56.100 -0.635 0.000 1.008 134 R CB 0.082 29.422 30.300 -1.600 0.000 0.923 134 R HN 0.533 nan 8.270 nan 0.000 0.469 135 G N 0.508 109.219 108.800 -0.148 0.000 2.176 135 G HA2 -0.199 3.779 3.960 0.030 0.000 0.252 135 G HA3 -0.199 3.779 3.960 0.030 0.000 0.252 135 G C -0.586 174.458 174.900 0.239 0.000 1.024 135 G CA -0.109 45.023 45.100 0.053 0.000 0.755 135 G HN 0.124 nan 8.290 nan 0.000 0.507 136 W N 0.415 121.685 121.300 -0.049 0.000 2.375 136 W HA 0.621 5.298 4.660 0.028 0.000 0.336 136 W C 0.541 177.177 176.519 0.196 0.000 1.160 136 W CA -1.745 55.587 57.345 -0.022 0.000 1.266 136 W CB 0.545 29.822 29.460 -0.304 0.000 1.195 136 W HN 0.020 nan 8.180 nan 0.000 0.599 137 E N 2.336 122.778 120.200 0.402 0.000 2.257 137 E HA 0.089 4.457 4.350 0.030 0.000 0.278 137 E C -0.581 176.255 176.600 0.393 0.000 1.049 137 E CA -0.692 55.890 56.400 0.304 0.000 0.876 137 E CB 1.173 30.970 29.700 0.161 0.000 1.035 137 E HN 0.216 nan 8.360 nan 0.000 0.419 138 L N 3.914 125.291 121.223 0.255 0.000 2.290 138 L HA 0.093 4.451 4.340 0.030 0.000 0.284 138 L C 0.997 177.834 176.870 -0.055 0.000 1.078 138 L CA 0.367 55.176 54.840 -0.052 0.000 0.815 138 L CB 0.814 42.754 42.059 -0.198 0.000 1.162 138 L HN 0.465 nan 8.230 nan 0.000 0.435 139 D N 4.594 124.941 120.400 -0.088 0.000 2.144 139 D HA -0.016 4.642 4.640 0.030 0.000 0.207 139 D C 0.263 176.517 176.300 -0.076 0.000 0.970 139 D CA 0.716 54.687 54.000 -0.048 0.000 0.853 139 D CB 0.580 41.365 40.800 -0.025 0.000 1.007 139 D HN 0.713 nan 8.370 nan 0.000 0.469 140 R N -1.100 119.326 120.500 -0.123 0.000 2.752 140 R HA 0.479 4.836 4.340 0.030 0.000 0.277 140 R C -1.614 174.603 176.300 -0.139 0.000 1.024 140 R CA -0.758 55.279 56.100 -0.106 0.000 0.866 140 R CB 0.419 30.682 30.300 -0.061 0.000 1.278 140 R HN -0.078 nan 8.270 nan 0.000 0.473 141 I N 1.283 121.792 120.570 -0.102 0.000 2.447 141 I HA 0.316 4.504 4.170 0.030 0.000 0.287 141 I C -0.503 175.583 176.117 -0.052 0.000 1.023 141 I CA -0.960 60.284 61.300 -0.092 0.000 1.083 141 I CB 2.148 40.094 38.000 -0.090 0.000 1.245 141 I HN 0.432 nan 8.210 nan 0.000 0.434 142 E N 5.187 125.364 120.200 -0.038 0.000 2.197 142 E HA 0.526 4.894 4.350 0.030 0.000 0.281 142 E C -0.740 175.852 176.600 -0.013 0.000 0.995 142 E CA -0.225 56.163 56.400 -0.019 0.000 0.808 142 E CB 2.173 31.868 29.700 -0.010 0.000 1.093 142 E HN 0.690 nan 8.360 nan 0.000 0.394 143 S N 2.463 118.158 115.700 -0.008 0.000 2.651 143 S HA 0.798 5.286 4.470 0.030 0.000 0.279 143 S C -0.425 174.177 174.600 0.002 0.000 1.148 143 S CA -0.885 57.314 58.200 -0.002 0.000 0.837 143 S CB 1.880 65.078 63.200 -0.004 0.000 1.138 143 S HN 0.499 nan 8.310 nan 0.000 0.478 144 I N -0.149 120.424 120.570 0.006 0.000 2.918 144 I HA 0.768 4.956 4.170 0.030 0.000 0.301 144 I C -1.528 174.598 176.117 0.014 0.000 1.312 144 I CA -0.692 60.613 61.300 0.009 0.000 1.007 144 I CB 1.948 39.951 38.000 0.005 0.000 1.281 144 I HN 1.233 nan 8.210 nan 0.000 0.440 145 A N 4.865 127.698 122.820 0.021 0.000 2.609 145 A HA 0.872 5.210 4.320 0.030 0.000 0.291 145 A C -2.039 175.567 177.584 0.037 0.000 1.096 145 A CA -0.542 51.515 52.037 0.033 0.000 0.684 145 A CB 2.036 21.064 19.000 0.045 0.000 1.282 145 A HN 0.768 nan 8.150 nan 0.000 0.412 146 V N 0.338 120.281 119.914 0.049 0.000 3.048 146 V HA 0.708 4.846 4.120 0.030 0.000 0.303 146 V C -1.531 174.609 176.094 0.076 0.000 1.214 146 V CA -0.175 62.162 62.300 0.061 0.000 0.984 146 V CB 2.071 33.937 31.823 0.070 0.000 1.054 146 V HN 1.278 nan 8.190 nan 0.000 0.430 147 E N 4.007 124.256 120.200 0.081 0.000 2.288 147 E HA 0.683 5.051 4.350 0.030 0.000 0.268 147 E C -1.570 175.107 176.600 0.128 0.000 0.885 147 E CA -0.844 55.611 56.400 0.091 0.000 0.767 147 E CB 2.394 32.129 29.700 0.059 0.000 1.220 147 E HN 0.828 nan 8.360 nan 0.000 0.427 148 H N 0.619 119.708 119.070 0.032 0.000 2.667 148 H HA 0.365 4.941 4.556 0.034 0.000 0.353 148 H C -1.368 173.975 175.328 0.025 0.000 1.072 148 H CA -0.520 55.545 56.048 0.029 0.000 1.214 148 H CB 2.216 32.000 29.762 0.037 0.000 1.600 148 H HN 0.516 nan 8.280 nan 0.000 0.527 149 T N 5.351 119.677 114.554 -0.380 0.000 2.781 149 T HA 0.207 4.575 4.350 0.030 0.000 0.305 149 T C -0.206 174.344 174.700 -0.250 0.000 1.001 149 T CA -0.656 61.321 62.100 -0.205 0.000 0.950 149 T CB 0.317 69.090 68.868 -0.158 0.000 0.955 149 T HN 0.366 nan 8.240 nan 0.000 0.471 150 V N 4.652 124.572 119.914 0.010 0.000 2.557 150 V HA -0.006 4.131 4.120 0.030 0.000 0.301 150 V C 1.337 177.455 176.094 0.040 0.000 1.026 150 V CA 0.602 62.971 62.300 0.114 0.000 1.137 150 V CB 0.237 32.134 31.823 0.124 0.000 0.917 150 V HN 0.912 nan 8.190 nan 0.000 0.484 151 E N 3.032 123.273 120.200 0.068 0.000 2.110 151 E HA 0.040 4.407 4.350 0.030 0.000 0.193 151 E C 1.372 177.998 176.600 0.044 0.000 0.950 151 E CA 0.606 57.028 56.400 0.036 0.000 0.840 151 E CB 0.329 30.052 29.700 0.038 0.000 0.809 151 E HN 0.677 nan 8.360 nan 0.000 0.465 152 K N -0.954 119.483 120.400 0.062 0.000 2.606 152 K HA 0.243 4.581 4.320 0.030 0.000 0.199 152 K C -0.603 176.029 176.600 0.054 0.000 1.403 152 K CA -0.095 56.220 56.287 0.047 0.000 1.011 152 K CB 1.102 33.624 32.500 0.037 0.000 1.623 152 K HN -0.119 nan 8.250 nan 0.000 0.512 153 L N 0.892 122.155 121.223 0.067 0.000 2.661 153 L HA 0.534 4.892 4.340 0.030 0.000 0.263 153 L C -1.358 175.547 176.870 0.059 0.000 0.956 153 L CA -0.241 54.635 54.840 0.059 0.000 0.918 153 L CB 1.653 43.735 42.059 0.039 0.000 1.280 153 L HN 0.176 nan 8.230 nan 0.000 0.416 154 G N 2.238 111.077 108.800 0.066 0.000 2.569 154 G HA2 0.683 4.661 3.960 0.030 0.000 0.300 154 G HA3 0.683 4.661 3.960 0.030 0.000 0.300 154 G C -1.652 173.204 174.900 -0.073 0.000 1.269 154 G CA -0.554 44.510 45.100 -0.059 0.000 0.959 154 G HN 0.805 nan 8.290 nan 0.000 0.478 155 C N 0.473 119.646 119.300 -0.212 0.000 2.535 155 C HA 0.854 5.332 4.460 0.030 0.000 0.319 155 C C 0.160 175.124 174.990 -0.044 0.000 1.171 155 C CA -0.121 58.886 59.018 -0.018 0.000 1.394 155 C CB 0.239 28.025 27.740 0.076 0.000 1.990 155 C HN 1.182 nan 8.230 nan 0.000 0.466 156 A N 4.952 127.833 122.820 0.102 0.000 2.304 156 A HA 0.840 5.178 4.320 0.030 0.000 0.323 156 A C -1.128 176.607 177.584 0.251 0.000 1.195 156 A CA -0.347 51.769 52.037 0.132 0.000 0.826 156 A CB 0.615 19.687 19.000 0.120 0.000 1.184 156 A HN 1.286 nan 8.150 nan 0.000 0.496 157 F N 2.271 122.242 119.950 0.034 0.000 2.569 157 F HA 0.714 5.258 4.527 0.027 0.000 0.312 157 F C -0.285 175.535 175.800 0.033 0.000 1.109 157 F CA -0.313 57.718 58.000 0.051 0.000 0.919 157 F CB 1.813 40.743 39.000 -0.117 0.000 1.211 157 F HN 0.814 nan 8.300 nan 0.000 0.446 158 A N 4.202 126.635 122.820 -0.646 0.000 2.422 158 A HA 0.982 5.319 4.320 0.030 0.000 0.302 158 A C -1.668 175.517 177.584 -0.666 0.000 1.041 158 A CA -0.093 51.659 52.037 -0.476 0.000 0.708 158 A CB 1.308 20.210 19.000 -0.163 0.000 1.257 158 A HN 1.646 nan 8.150 nan 0.000 0.414 159 A N 0.530 123.097 122.820 -0.421 0.000 2.587 159 A HA 0.916 5.253 4.320 0.030 0.000 0.293 159 A C -0.540 177.023 177.584 -0.035 0.000 1.087 159 A CA -0.013 51.900 52.037 -0.207 0.000 0.692 159 A CB 1.408 20.311 19.000 -0.163 0.000 1.291 159 A HN 2.446 nan 8.150 nan 0.000 0.407 160 A N 0.690 123.528 122.820 0.031 0.000 2.360 160 A HA 0.710 5.047 4.320 0.030 0.000 0.309 160 A C 0.091 177.722 177.584 0.079 0.000 1.311 160 A CA 0.229 52.294 52.037 0.046 0.000 0.805 160 A CB 0.076 19.102 19.000 0.044 0.000 1.144 160 A HN 2.224 nan 8.150 nan 0.000 0.486 161 A N 3.415 126.281 122.820 0.076 0.000 2.309 161 A HA 0.621 4.959 4.320 0.030 0.000 0.290 161 A C -0.081 177.565 177.584 0.105 0.000 1.206 161 A CA -0.276 51.816 52.037 0.091 0.000 0.850 161 A CB 0.006 19.035 19.000 0.048 0.000 1.118 161 A HN 0.814 nan 8.150 nan 0.000 0.523 162 L N 3.265 124.561 121.223 0.122 0.000 2.305 162 L HA 0.375 4.733 4.340 0.030 0.000 0.281 162 L C 0.206 177.199 176.870 0.205 0.000 1.085 162 L CA -0.181 54.714 54.840 0.091 0.000 0.813 162 L CB 0.740 42.817 42.059 0.030 0.000 1.157 162 L HN 0.873 nan 8.230 nan 0.000 0.436 163 W N 2.715 123.885 121.300 -0.216 0.000 3.483 163 W HA 0.429 5.107 4.660 0.029 0.000 0.378 163 W C -1.581 174.661 176.519 -0.462 0.000 1.097 163 W CA -0.664 56.544 57.345 -0.228 0.000 1.075 163 W CB 1.988 31.443 29.460 -0.010 0.000 1.534 163 W HN 0.162 nan 8.180 nan 0.000 0.610 164 Y N 1.979 121.883 120.300 -0.660 0.000 2.536 164 Y HA 0.474 5.039 4.550 0.024 0.000 0.347 164 Y C 0.094 175.844 175.900 -0.250 0.000 1.000 164 Y CA -0.828 56.985 58.100 -0.479 0.000 1.051 164 Y CB 2.451 40.508 38.460 -0.672 0.000 1.259 164 Y HN 0.102 nan 8.280 nan 0.000 0.468 165 K N 0.000 120.414 120.400 0.024 0.000 2.780 165 K HA 0.000 4.338 4.320 0.030 0.000 0.191 165 K CA 0.000 56.311 56.287 0.040 0.000 0.838 165 K CB 0.000 32.528 32.500 0.047 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543