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 1hbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTAEDKKLI QQAWEKAASH QEEFGAEALT RMFTTYPQTK TYFPHFDLSP DATA SEQUENCE GSDQVRGHGK KVLGALGNAV KNVDNLSQAM AELSNLHAYN LRVDPVNFKL DATA SEQUENCE LSQCIQVVLA VHMGKDYTPE VHAAFDKFLS AVSAVLAEKY R 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 L N 2.323 123.545 121.223 -0.001 0.000 2.474 2 L HA 0.264 4.589 4.340 -0.025 0.000 0.259 2 L C 0.667 177.543 176.870 0.010 0.000 1.232 2 L CA 0.455 55.304 54.840 0.014 0.000 0.821 2 L CB 1.277 43.361 42.059 0.041 0.000 1.108 2 L HN 0.727 nan 8.230 nan 0.000 0.495 3 T N -0.635 113.927 114.554 0.014 0.000 3.560 3 T HA 0.473 4.808 4.350 -0.025 0.000 0.350 3 T C 0.424 175.129 174.700 0.009 0.000 1.264 3 T CA -0.087 62.019 62.100 0.010 0.000 0.924 3 T CB 0.390 69.265 68.868 0.012 0.000 1.997 3 T HN 0.668 nan 8.240 nan 0.000 0.553 4 A N -0.538 122.287 122.820 0.008 0.000 1.949 4 A HA 0.345 4.650 4.320 -0.025 0.000 0.200 4 A C 1.979 179.569 177.584 0.009 0.000 2.254 4 A CA 0.101 52.142 52.037 0.007 0.000 1.206 4 A CB -0.870 18.133 19.000 0.005 0.000 1.110 4 A HN 0.666 nan 8.150 nan 0.000 0.628 5 E N 0.634 120.840 120.200 0.010 0.000 2.208 5 E HA -0.282 4.053 4.350 -0.025 0.000 0.202 5 E C 1.176 177.786 176.600 0.017 0.000 1.014 5 E CA 1.813 58.221 56.400 0.012 0.000 0.819 5 E CB -0.267 29.439 29.700 0.010 0.000 0.735 5 E HN 0.474 nan 8.360 nan 0.000 0.469 6 D N 0.142 120.553 120.400 0.018 0.000 2.149 6 D HA -0.138 4.488 4.640 -0.025 0.000 0.198 6 D C 1.856 178.166 176.300 0.016 0.000 0.990 6 D CA 0.944 54.960 54.000 0.026 0.000 0.839 6 D CB -0.159 40.659 40.800 0.030 0.000 0.948 6 D HN 0.193 nan 8.370 nan 0.000 0.460 7 K N 0.485 120.887 120.400 0.003 0.000 2.152 7 K HA -0.163 4.142 4.320 -0.025 0.000 0.206 7 K C 2.127 178.723 176.600 -0.006 0.000 1.048 7 K CA 1.235 57.512 56.287 -0.018 0.000 0.933 7 K CB 0.048 32.542 32.500 -0.010 0.000 0.721 7 K HN -0.031 nan 8.250 nan 0.000 0.447 8 K N 1.127 121.535 120.400 0.013 0.000 2.116 8 K HA 0.011 4.316 4.320 -0.025 0.000 0.203 8 K C 1.939 178.565 176.600 0.044 0.000 1.052 8 K CA 0.690 56.993 56.287 0.026 0.000 0.952 8 K CB -0.588 31.926 32.500 0.024 0.000 0.729 8 K HN 0.206 nan 8.250 nan 0.000 0.446 9 L N 1.135 122.387 121.223 0.048 0.000 2.005 9 L HA -0.006 4.319 4.340 -0.025 0.000 0.207 9 L C 2.772 179.716 176.870 0.123 0.000 1.072 9 L CA 2.145 57.029 54.840 0.073 0.000 0.744 9 L CB -0.686 41.416 42.059 0.070 0.000 0.895 9 L HN 0.418 nan 8.230 nan 0.000 0.433 10 I N -2.245 118.398 120.570 0.122 0.000 2.454 10 I HA -0.240 3.915 4.170 -0.025 0.000 0.254 10 I C 2.690 178.908 176.117 0.168 0.000 1.156 10 I CA 1.406 62.816 61.300 0.184 0.000 1.433 10 I CB -1.024 36.875 38.000 -0.168 0.000 1.082 10 I HN 0.288 nan 8.210 nan 0.000 0.432 11 Q N 1.832 121.691 119.800 0.098 0.000 2.172 11 Q HA -0.202 4.123 4.340 -0.025 0.000 0.200 11 Q C 2.243 178.356 176.000 0.187 0.000 0.964 11 Q CA 1.637 57.527 55.803 0.145 0.000 0.855 11 Q CB -0.855 27.931 28.738 0.081 0.000 0.918 11 Q HN 0.847 nan 8.270 nan 0.000 0.444 12 Q N -0.522 119.357 119.800 0.131 0.000 1.990 12 Q HA -0.003 4.322 4.340 -0.025 0.000 0.200 12 Q C 2.351 178.413 176.000 0.103 0.000 0.980 12 Q CA 1.831 57.691 55.803 0.096 0.000 0.832 12 Q CB -0.448 28.332 28.738 0.070 0.000 0.897 12 Q HN 0.600 nan 8.270 nan 0.000 0.427 13 A N 1.142 124.038 122.820 0.127 0.000 1.940 13 A HA -0.218 4.088 4.320 -0.025 0.000 0.219 13 A C 1.938 179.591 177.584 0.115 0.000 1.176 13 A CA 1.391 53.467 52.037 0.066 0.000 0.631 13 A CB -1.570 17.426 19.000 -0.007 0.000 0.814 13 A HN 0.848 nan 8.150 nan 0.000 0.446 14 W N 0.633 121.971 121.300 0.063 0.000 2.379 14 W HA -0.201 4.468 4.660 0.015 0.000 0.307 14 W C 2.336 178.900 176.519 0.076 0.000 1.200 14 W CA 2.268 59.671 57.345 0.097 0.000 1.297 14 W CB -0.240 29.271 29.460 0.085 0.000 1.140 14 W HN 0.526 nan 8.180 nan 0.000 0.507 15 E N 1.370 121.528 120.200 -0.070 0.000 2.233 15 E HA -0.336 4.000 4.350 -0.025 0.000 0.199 15 E C 1.533 178.002 176.600 -0.219 0.000 1.004 15 E CA 2.170 58.460 56.400 -0.183 0.000 0.819 15 E CB -0.819 28.865 29.700 -0.026 0.000 0.738 15 E HN 0.303 nan 8.360 nan 0.000 0.478 16 K N -0.125 120.183 120.400 -0.152 0.000 2.044 16 K HA 0.304 4.609 4.320 -0.025 0.000 0.204 16 K C 2.284 178.805 176.600 -0.132 0.000 1.049 16 K CA 1.473 57.699 56.287 -0.103 0.000 0.945 16 K CB -0.471 32.004 32.500 -0.042 0.000 0.724 16 K HN 0.310 nan 8.250 nan 0.000 0.440 17 A N 0.782 123.495 122.820 -0.178 0.000 1.929 17 A HA 0.105 4.410 4.320 -0.025 0.000 0.216 17 A C 2.350 179.579 177.584 -0.591 0.000 1.176 17 A CA 1.592 53.554 52.037 -0.124 0.000 0.628 17 A CB -1.047 17.982 19.000 0.048 0.000 0.816 17 A HN 0.410 nan 8.150 nan 0.000 0.444 18 A N -0.601 121.524 122.820 -1.158 0.000 2.093 18 A HA 0.001 4.306 4.320 -0.025 0.000 0.222 18 A C 2.230 179.559 177.584 -0.426 0.000 1.162 18 A CA 2.368 53.805 52.037 -1.001 0.000 0.655 18 A CB -0.915 17.469 19.000 -1.026 0.000 0.805 18 A HN 0.998 nan 8.150 nan 0.000 0.461 19 S N -1.802 113.712 115.700 -0.310 0.000 2.556 19 S HA 0.308 4.763 4.470 -0.025 0.000 0.216 19 S C 0.753 175.013 174.600 -0.567 0.000 0.970 19 S CA 0.313 58.325 58.200 -0.314 0.000 0.912 19 S CB -0.079 62.964 63.200 -0.262 0.000 0.790 19 S HN 0.625 nan 8.310 nan 0.000 0.504 20 H N 0.199 118.903 119.070 -0.610 0.000 2.750 20 H HA 0.265 4.805 4.556 -0.027 0.000 0.239 20 H C 1.221 176.189 175.328 -0.600 0.000 1.210 20 H CA -0.493 55.089 56.048 -0.776 0.000 0.936 20 H CB -0.184 28.657 29.762 -1.535 0.000 2.074 20 H HN 0.383 nan 8.280 nan 0.000 0.622 21 Q N 0.879 120.547 119.800 -0.220 0.000 2.082 21 Q HA -0.242 4.083 4.340 -0.025 0.000 0.211 21 Q C 1.165 177.182 176.000 0.028 0.000 1.002 21 Q CA 2.190 57.979 55.803 -0.023 0.000 0.868 21 Q CB 0.037 28.799 28.738 0.039 0.000 0.931 21 Q HN 0.644 nan 8.270 nan 0.000 0.414 22 E N 0.240 120.429 120.200 -0.018 0.000 2.077 22 E HA -0.180 4.155 4.350 -0.025 0.000 0.193 22 E C 2.062 178.685 176.600 0.039 0.000 0.989 22 E CA 0.961 57.369 56.400 0.014 0.000 0.800 22 E CB 0.030 29.722 29.700 -0.014 0.000 0.746 22 E HN 0.357 nan 8.360 nan 0.000 0.452 23 E N 0.309 120.512 120.200 0.005 0.000 2.033 23 E HA -0.103 4.232 4.350 -0.025 0.000 0.189 23 E C 2.068 178.810 176.600 0.237 0.000 0.979 23 E CA 0.679 57.122 56.400 0.072 0.000 0.802 23 E CB -0.246 29.457 29.700 0.005 0.000 0.763 23 E HN 0.211 nan 8.360 nan 0.000 0.449 24 F N 1.308 121.266 119.950 0.014 0.000 2.134 24 F HA -0.048 4.462 4.527 -0.029 0.000 0.299 24 F C 2.550 178.380 175.800 0.050 0.000 1.097 24 F CA 1.140 59.153 58.000 0.022 0.000 1.264 24 F CB -1.468 37.532 39.000 -0.001 0.000 1.001 24 F HN 0.070 nan 8.300 nan 0.000 0.479 25 G N -0.529 108.427 108.800 0.259 0.000 2.421 25 G HA2 -0.162 3.783 3.960 -0.025 0.000 0.216 25 G HA3 -0.162 3.783 3.960 -0.025 0.000 0.216 25 G C 1.925 176.897 174.900 0.120 0.000 1.171 25 G CA 1.104 46.302 45.100 0.164 0.000 0.775 25 G HN 0.451 nan 8.290 nan 0.000 0.543 26 A N 0.504 123.399 122.820 0.125 0.000 1.902 26 A HA -0.029 4.276 4.320 -0.025 0.000 0.217 26 A C 2.162 179.808 177.584 0.103 0.000 1.181 26 A CA 2.009 54.113 52.037 0.111 0.000 0.623 26 A CB -0.455 18.606 19.000 0.100 0.000 0.818 26 A HN 0.465 nan 8.150 nan 0.000 0.443 27 E N -0.255 120.016 120.200 0.119 0.000 2.106 27 E HA -0.098 4.237 4.350 -0.025 0.000 0.192 27 E C 2.180 178.804 176.600 0.040 0.000 0.984 27 E CA 0.842 57.297 56.400 0.092 0.000 0.806 27 E CB -0.211 29.569 29.700 0.134 0.000 0.750 27 E HN 0.552 nan 8.360 nan 0.000 0.458 28 A N 0.852 123.695 122.820 0.040 0.000 1.858 28 A HA -0.191 4.114 4.320 -0.025 0.000 0.216 28 A C 2.058 179.601 177.584 -0.068 0.000 1.190 28 A CA 1.215 53.250 52.037 -0.004 0.000 0.617 28 A CB -0.639 18.378 19.000 0.029 0.000 0.827 28 A HN 0.245 nan 8.150 nan 0.000 0.443 29 L N -0.090 121.082 121.223 -0.086 0.000 2.046 29 L HA -0.133 4.192 4.340 -0.025 0.000 0.208 29 L C 2.755 179.446 176.870 -0.299 0.000 1.077 29 L CA 2.415 57.078 54.840 -0.294 0.000 0.747 29 L CB -1.351 40.631 42.059 -0.128 0.000 0.896 29 L HN 0.397 nan 8.230 nan 0.000 0.432 30 T N -1.015 113.543 114.554 0.006 0.000 2.720 30 T HA -0.208 4.128 4.350 -0.025 0.000 0.268 30 T C 2.084 176.808 174.700 0.041 0.000 1.037 30 T CA 1.314 63.487 62.100 0.122 0.000 1.144 30 T CB -0.169 68.763 68.868 0.106 0.000 0.864 30 T HN 0.275 nan 8.240 nan 0.000 0.444 31 R N 0.324 120.808 120.500 -0.027 0.000 2.081 31 R HA 0.051 4.376 4.340 -0.025 0.000 0.235 31 R C 2.581 178.830 176.300 -0.085 0.000 1.131 31 R CA 1.362 57.430 56.100 -0.053 0.000 0.960 31 R CB -0.395 29.870 30.300 -0.058 0.000 0.856 31 R HN 0.397 nan 8.270 nan 0.000 0.436 32 M N 0.172 119.703 119.600 -0.114 0.000 2.065 32 M HA -0.185 4.280 4.480 -0.025 0.000 0.259 32 M C 1.482 177.773 176.300 -0.015 0.000 1.069 32 M CA 1.869 57.136 55.300 -0.056 0.000 1.110 32 M CB -0.109 32.375 32.600 -0.194 0.000 1.328 32 M HN -0.001 nan 8.290 nan 0.000 0.405 33 F N 0.412 120.412 119.950 0.084 0.000 2.161 33 F HA -0.170 4.343 4.527 -0.024 0.000 0.300 33 F C 2.511 178.331 175.800 0.034 0.000 1.089 33 F CA 1.742 59.788 58.000 0.077 0.000 1.282 33 F CB -1.647 37.383 39.000 0.050 0.000 1.010 33 F HN 0.224 nan 8.300 nan 0.000 0.485 34 T N -1.471 113.175 114.554 0.154 0.000 2.770 34 T HA -0.109 4.226 4.350 -0.025 0.000 0.263 34 T C 2.028 176.698 174.700 -0.050 0.000 1.039 34 T CA 1.898 64.029 62.100 0.052 0.000 1.142 34 T CB -0.505 68.373 68.868 0.017 0.000 0.868 34 T HN 0.207 nan 8.240 nan 0.000 0.435 35 T N 0.561 114.999 114.554 -0.194 0.000 2.896 35 T HA 0.027 4.362 4.350 -0.025 0.000 0.263 35 T C -0.056 174.329 174.700 -0.526 0.000 1.050 35 T CA 0.810 62.634 62.100 -0.461 0.000 1.140 35 T CB -0.164 68.241 68.868 -0.772 0.000 0.877 35 T HN 0.378 nan 8.240 nan 0.000 0.457 36 Y N 0.350 120.686 120.300 0.059 0.000 2.747 36 Y HA 0.370 4.905 4.550 -0.025 0.000 0.362 36 Y C -2.164 173.812 175.900 0.126 0.000 1.026 36 Y CA -3.434 54.709 58.100 0.072 0.000 1.135 36 Y CB 0.617 39.105 38.460 0.047 0.000 1.175 36 Y HN 0.072 nan 8.280 nan 0.000 0.643 37 P HA -0.311 nan 4.420 nan 0.000 0.218 37 P C 1.743 179.178 177.300 0.225 0.000 1.154 37 P CA 1.974 65.192 63.100 0.198 0.000 0.872 37 P CB 0.295 32.069 31.700 0.124 0.000 0.790 38 Q N -0.162 119.764 119.800 0.209 0.000 2.248 38 Q HA -0.200 4.125 4.340 -0.025 0.000 0.208 38 Q C 1.467 177.628 176.000 0.268 0.000 0.984 38 Q CA 2.620 58.538 55.803 0.192 0.000 0.875 38 Q CB -2.013 26.819 28.738 0.157 0.000 0.910 38 Q HN 0.337 nan 8.270 nan 0.000 0.433 39 T N -1.321 113.441 114.554 0.346 0.000 2.962 39 T HA -0.018 4.317 4.350 -0.025 0.000 0.270 39 T C 1.597 176.678 174.700 0.634 0.000 1.088 39 T CA 1.014 63.392 62.100 0.463 0.000 1.127 39 T CB -0.063 69.031 68.868 0.377 0.000 0.883 39 T HN 0.371 nan 8.240 nan 0.000 0.493 40 K N 0.901 121.597 120.400 0.493 0.000 2.211 40 K HA -0.074 4.231 4.320 -0.025 0.000 0.204 40 K C 2.394 179.144 176.600 0.250 0.000 1.047 40 K CA 1.529 57.997 56.287 0.302 0.000 0.935 40 K CB -0.588 31.972 32.500 0.101 0.000 0.728 40 K HN 0.331 nan 8.250 nan 0.000 0.452 41 T N 0.544 115.214 114.554 0.192 0.000 2.822 41 T HA -0.173 4.162 4.350 -0.025 0.000 0.270 41 T C 1.148 175.776 174.700 -0.121 0.000 1.064 41 T CA 1.348 63.452 62.100 0.007 0.000 1.131 41 T CB -0.247 68.576 68.868 -0.076 0.000 0.858 41 T HN 0.269 nan 8.240 nan 0.000 0.483 42 Y N -0.792 119.482 120.300 -0.043 0.000 2.544 42 Y HA 0.267 4.804 4.550 -0.021 0.000 0.286 42 Y C 0.471 176.053 175.900 -0.530 0.000 1.141 42 Y CA -0.158 57.747 58.100 -0.324 0.000 1.299 42 Y CB 0.060 38.225 38.460 -0.492 0.000 1.030 42 Y HN 0.182 nan 8.280 nan 0.000 0.543 43 F N 0.770 120.766 119.950 0.077 0.000 2.627 43 F HA 0.342 4.851 4.527 -0.029 0.000 0.329 43 F C -1.783 174.062 175.800 0.075 0.000 1.378 43 F CA -2.305 55.661 58.000 -0.056 0.000 1.134 43 F CB 0.603 39.326 39.000 -0.462 0.000 1.229 43 F HN -0.116 nan 8.300 nan 0.000 0.537 44 P HA -0.178 nan 4.420 nan 0.000 0.223 44 P C 1.126 178.594 177.300 0.280 0.000 1.151 44 P CA 1.506 64.720 63.100 0.191 0.000 0.787 44 P CB -0.051 31.692 31.700 0.072 0.000 0.788 45 H N -2.671 116.478 119.070 0.133 0.000 2.551 45 H HA 0.177 4.717 4.556 -0.027 0.000 0.266 45 H C 0.471 175.995 175.328 0.327 0.000 0.964 45 H CA -0.745 55.418 56.048 0.192 0.000 1.180 45 H CB -1.178 28.697 29.762 0.187 0.000 1.408 45 H HN 0.002 nan 8.280 nan 0.000 0.563 46 F N 2.050 121.881 119.950 -0.198 0.000 2.370 46 F HA 0.243 4.754 4.527 -0.027 0.000 0.324 46 F C 0.403 176.123 175.800 -0.134 0.000 1.116 46 F CA -1.405 56.460 58.000 -0.225 0.000 1.123 46 F CB 0.985 39.825 39.000 -0.267 0.000 1.238 46 F HN 0.019 nan 8.300 nan 0.000 0.536 47 D N 1.957 122.339 120.400 -0.030 0.000 2.359 47 D HA 0.221 4.846 4.640 -0.025 0.000 0.230 47 D C -0.074 176.192 176.300 -0.058 0.000 1.118 47 D CA -0.237 53.735 54.000 -0.047 0.000 0.844 47 D CB 0.548 41.301 40.800 -0.078 0.000 1.059 47 D HN 0.153 nan 8.370 nan 0.000 0.493 48 L N 2.918 124.094 121.223 -0.079 0.000 2.715 48 L HA 0.207 4.532 4.340 -0.025 0.000 0.238 48 L C 0.306 177.137 176.870 -0.066 0.000 1.212 48 L CA 0.133 54.881 54.840 -0.153 0.000 1.017 48 L CB -1.490 40.374 42.059 -0.324 0.000 1.269 48 L HN 0.286 nan 8.230 nan 0.000 0.452 49 S N 0.930 116.609 115.700 -0.035 0.000 2.549 49 S HA 0.167 4.622 4.470 -0.025 0.000 0.279 49 S C -1.108 173.501 174.600 0.015 0.000 1.321 49 S CA -0.806 57.388 58.200 -0.009 0.000 1.054 49 S CB 0.968 64.160 63.200 -0.014 0.000 0.899 49 S HN 0.148 nan 8.310 nan 0.000 0.497 50 P HA -0.131 nan 4.420 nan 0.000 0.218 50 P C 1.182 178.509 177.300 0.044 0.000 1.152 50 P CA 1.120 64.251 63.100 0.053 0.000 0.857 50 P CB 0.034 31.761 31.700 0.044 0.000 0.787 51 G N -1.552 107.262 108.800 0.024 0.000 3.284 51 G HA2 0.040 3.986 3.960 -0.025 0.000 0.236 51 G HA3 0.040 3.986 3.960 -0.025 0.000 0.236 51 G C 0.205 175.105 174.900 0.001 0.000 1.158 51 G CA -0.015 45.095 45.100 0.016 0.000 0.774 51 G HN 0.294 nan 8.290 nan 0.000 0.545 52 S N 0.065 115.761 115.700 -0.006 0.000 2.558 52 S HA -0.024 4.431 4.470 -0.025 0.000 0.293 52 S C 1.209 175.779 174.600 -0.050 0.000 1.292 52 S CA 0.201 58.376 58.200 -0.040 0.000 1.063 52 S CB 0.574 63.736 63.200 -0.062 0.000 0.831 52 S HN 0.319 nan 8.310 nan 0.000 0.499 53 D N 3.329 123.686 120.400 -0.072 0.000 2.178 53 D HA -0.073 4.552 4.640 -0.025 0.000 0.202 53 D C 2.057 178.290 176.300 -0.113 0.000 0.974 53 D CA 1.430 55.388 54.000 -0.070 0.000 0.841 53 D CB 0.012 40.770 40.800 -0.070 0.000 0.953 53 D HN 0.670 nan 8.370 nan 0.000 0.478 54 Q N 0.112 119.781 119.800 -0.218 0.000 1.993 54 Q HA -0.120 4.205 4.340 -0.025 0.000 0.202 54 Q C 2.326 178.158 176.000 -0.280 0.000 0.984 54 Q CA 1.013 56.551 55.803 -0.443 0.000 0.837 54 Q CB -0.155 28.076 28.738 -0.845 0.000 0.902 54 Q HN 0.169 nan 8.270 nan 0.000 0.423 55 V N 1.047 120.892 119.914 -0.115 0.000 2.231 55 V HA -0.377 3.728 4.120 -0.025 0.000 0.248 55 V C 2.803 178.981 176.094 0.140 0.000 1.054 55 V CA 2.668 65.046 62.300 0.130 0.000 1.015 55 V CB -1.281 30.628 31.823 0.144 0.000 0.638 55 V HN 0.500 nan 8.190 nan 0.000 0.444 56 R N 0.395 120.936 120.500 0.068 0.000 2.091 56 R HA -0.158 4.168 4.340 -0.025 0.000 0.238 56 R C 2.410 178.756 176.300 0.078 0.000 1.136 56 R CA 2.245 58.386 56.100 0.067 0.000 0.959 56 R CB -2.034 28.286 30.300 0.033 0.000 0.856 56 R HN 0.653 nan 8.270 nan 0.000 0.437 57 G N -0.583 108.253 108.800 0.060 0.000 2.408 57 G HA2 -0.278 3.667 3.960 -0.025 0.000 0.217 57 G HA3 -0.278 3.667 3.960 -0.025 0.000 0.217 57 G C 1.651 176.658 174.900 0.179 0.000 1.150 57 G CA 1.171 46.319 45.100 0.079 0.000 0.776 57 G HN 0.731 nan 8.290 nan 0.000 0.542 58 H N 0.819 119.963 119.070 0.124 0.000 2.307 58 H HA 0.046 4.588 4.556 -0.024 0.000 0.303 58 H C 2.764 178.206 175.328 0.191 0.000 1.073 58 H CA 1.676 57.864 56.048 0.233 0.000 1.338 58 H CB -0.741 29.270 29.762 0.415 0.000 1.389 58 H HN 0.195 nan 8.280 nan 0.000 0.503 59 G N 0.097 108.970 108.800 0.123 0.000 2.505 59 G HA2 -0.388 3.557 3.960 -0.025 0.000 0.220 59 G HA3 -0.388 3.557 3.960 -0.025 0.000 0.220 59 G C 1.970 176.906 174.900 0.060 0.000 1.145 59 G CA 2.086 47.218 45.100 0.054 0.000 0.761 59 G HN 0.674 nan 8.290 nan 0.000 0.571 60 K N 0.530 120.978 120.400 0.081 0.000 2.148 60 K HA 0.055 4.360 4.320 -0.025 0.000 0.204 60 K C 2.331 178.987 176.600 0.092 0.000 1.050 60 K CA 1.846 58.185 56.287 0.087 0.000 0.942 60 K CB -0.476 nan 32.500 nan 0.000 0.724 60 K HN 0.475 nan 8.250 nan 0.000 0.446 61 K N -0.023 120.424 120.400 0.079 0.000 2.103 61 K HA 0.021 4.326 4.320 -0.025 0.000 0.204 61 K C 2.191 178.823 176.600 0.053 0.000 1.052 61 K CA 1.028 57.367 56.287 0.088 0.000 0.945 61 K CB -0.136 32.453 32.500 0.148 0.000 0.722 61 K HN 0.146 nan 8.250 nan 0.000 0.443 62 V N 1.264 121.157 119.914 -0.034 0.000 2.237 62 V HA -0.241 3.864 4.120 -0.025 0.000 0.245 62 V C 2.054 178.202 176.094 0.090 0.000 1.046 62 V CA 1.578 63.871 62.300 -0.012 0.000 1.007 62 V CB -0.355 31.422 31.823 -0.076 0.000 0.638 62 V HN 0.199 nan 8.190 nan 0.000 0.445 63 L N 0.947 122.261 121.223 0.150 0.000 2.191 63 L HA -0.039 4.286 4.340 -0.025 0.000 0.212 63 L C 2.408 179.462 176.870 0.307 0.000 1.103 63 L CA 2.014 57.025 54.840 0.286 0.000 0.769 63 L CB -1.289 40.980 42.059 0.349 0.000 0.908 63 L HN 0.368 nan 8.230 nan 0.000 0.438 64 G N -1.397 107.527 108.800 0.207 0.000 2.402 64 G HA2 -0.206 3.739 3.960 -0.025 0.000 0.216 64 G HA3 -0.206 3.739 3.960 -0.025 0.000 0.216 64 G C 1.714 176.678 174.900 0.108 0.000 1.162 64 G CA 0.697 45.907 45.100 0.183 0.000 0.777 64 G HN 0.483 nan 8.290 nan 0.000 0.539 65 A N 0.643 123.510 122.820 0.078 0.000 1.902 65 A HA 0.088 4.393 4.320 -0.025 0.000 0.217 65 A C 2.433 180.004 177.584 -0.022 0.000 1.181 65 A CA 1.240 53.297 52.037 0.033 0.000 0.623 65 A CB -0.449 18.576 19.000 0.043 0.000 0.818 65 A HN 0.345 nan 8.150 nan 0.000 0.443 66 L N -0.701 120.510 121.223 -0.019 0.000 2.046 66 L HA -0.154 4.171 4.340 -0.025 0.000 0.208 66 L C 2.842 179.507 176.870 -0.342 0.000 1.077 66 L CA 1.093 55.889 54.840 -0.073 0.000 0.747 66 L CB -0.849 41.242 42.059 0.053 0.000 0.896 66 L HN 0.514 nan 8.230 nan 0.000 0.432 67 G N 0.415 108.903 108.800 -0.520 0.000 2.446 67 G HA2 -0.369 3.576 3.960 -0.025 0.000 0.217 67 G HA3 -0.369 3.576 3.960 -0.025 0.000 0.217 67 G C 1.337 176.014 174.900 -0.371 0.000 1.168 67 G CA 1.126 45.732 45.100 -0.823 0.000 0.771 67 G HN 0.469 nan 8.290 nan 0.000 0.551 68 N N 1.506 120.122 118.700 -0.140 0.000 2.381 68 N HA 0.088 4.814 4.740 -0.025 0.000 0.182 68 N C 2.190 177.657 175.510 -0.072 0.000 1.025 68 N CA 1.603 54.612 53.050 -0.068 0.000 0.888 68 N CB -0.407 38.072 38.487 -0.013 0.000 0.965 68 N HN 0.257 nan 8.380 nan 0.000 0.438 69 A N 0.237 123.013 122.820 -0.074 0.000 1.898 69 A HA 0.004 4.309 4.320 -0.025 0.000 0.216 69 A C 2.411 180.035 177.584 0.066 0.000 1.181 69 A CA 1.491 53.529 52.037 0.003 0.000 0.620 69 A CB -0.845 18.156 19.000 0.003 0.000 0.819 69 A HN 0.155 nan 8.150 nan 0.000 0.442 70 V N 0.259 120.125 119.914 -0.080 0.000 2.287 70 V HA -0.271 3.834 4.120 -0.025 0.000 0.248 70 V C 2.722 178.728 176.094 -0.146 0.000 1.053 70 V CA 2.319 64.461 62.300 -0.263 0.000 1.027 70 V CB -0.926 30.527 31.823 -0.617 0.000 0.646 70 V HN 0.533 nan 8.190 nan 0.000 0.447 71 K N -0.135 120.189 120.400 -0.127 0.000 2.103 71 K HA -0.069 4.236 4.320 -0.025 0.000 0.207 71 K C 1.218 177.802 176.600 -0.027 0.000 1.048 71 K CA 1.233 57.489 56.287 -0.053 0.000 0.930 71 K CB -0.508 31.976 32.500 -0.026 0.000 0.716 71 K HN 0.699 nan 8.250 nan 0.000 0.444 72 N N 0.429 119.116 118.700 -0.022 0.000 2.610 72 N HA 0.090 4.815 4.740 -0.025 0.000 0.309 72 N C 0.325 175.838 175.510 0.005 0.000 1.536 72 N CA -0.001 53.044 53.050 -0.009 0.000 0.954 72 N CB 1.306 39.786 38.487 -0.011 0.000 1.310 72 N HN -0.035 nan 8.380 nan 0.000 0.502 73 V N 0.280 120.205 119.914 0.018 0.000 3.241 73 V HA -0.145 3.961 4.120 -0.025 0.000 0.269 73 V C -0.102 176.009 176.094 0.028 0.000 1.151 73 V CA 1.572 63.908 62.300 0.059 0.000 1.158 73 V CB -0.208 31.645 31.823 0.049 0.000 0.764 73 V HN 0.172 nan 8.190 nan 0.000 0.508 74 D N 0.932 121.337 120.400 0.008 0.000 3.035 74 D HA 0.278 4.903 4.640 -0.025 0.000 0.290 74 D C 0.203 176.499 176.300 -0.007 0.000 1.360 74 D CA 0.084 54.084 54.000 -0.000 0.000 0.862 74 D CB 0.053 40.852 40.800 -0.001 0.000 1.078 74 D HN 0.338 nan 8.370 nan 0.000 0.487 75 N N 0.434 119.125 118.700 -0.014 0.000 3.759 75 N HA -0.077 4.648 4.740 -0.025 0.000 0.118 75 N C 0.584 176.077 175.510 -0.030 0.000 0.888 75 N CA 0.035 53.073 53.050 -0.020 0.000 3.195 75 N CB -0.772 37.707 38.487 -0.014 0.000 1.225 75 N HN 0.114 nan 8.380 nan 0.000 0.809 76 L N -0.214 120.985 121.223 -0.039 0.000 2.021 76 L HA -0.206 4.119 4.340 -0.025 0.000 0.215 76 L C 2.108 178.936 176.870 -0.070 0.000 1.074 76 L CA 2.003 56.805 54.840 -0.063 0.000 0.760 76 L CB -0.663 41.338 42.059 -0.097 0.000 0.889 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 S N -0.716 114.944 115.700 -0.066 0.000 2.372 77 S HA -0.338 4.117 4.470 -0.025 0.000 0.227 77 S C 2.132 176.703 174.600 -0.048 0.000 1.044 77 S CA 2.111 60.274 58.200 -0.062 0.000 1.050 77 S CB -0.177 62.992 63.200 -0.052 0.000 0.901 77 S HN 0.597 nan 8.310 nan 0.000 0.447 78 Q N -0.635 119.143 119.800 -0.037 0.000 2.435 78 Q HA 0.466 4.791 4.340 -0.025 0.000 0.207 78 Q C 2.001 177.987 176.000 -0.023 0.000 0.956 78 Q CA 1.315 57.102 55.803 -0.026 0.000 0.917 78 Q CB -0.793 nan 28.738 nan 0.000 0.997 78 Q HN 0.783 nan 8.270 nan 0.000 0.497 79 A N -0.462 122.341 122.820 -0.029 0.000 1.973 79 A HA 0.230 4.536 4.320 -0.025 0.000 0.210 79 A C 1.970 179.539 177.584 -0.026 0.000 1.200 79 A CA 1.073 53.096 52.037 -0.024 0.000 0.707 79 A CB 0.224 19.208 19.000 -0.026 0.000 0.862 79 A HN 0.470 nan 8.150 nan 0.000 0.461 80 M N 0.204 119.777 119.600 -0.045 0.000 2.563 80 M HA 0.218 4.684 4.480 -0.025 0.000 0.231 80 M C 2.013 178.293 176.300 -0.033 0.000 1.136 80 M CA 0.634 55.905 55.300 -0.049 0.000 1.026 80 M CB -1.189 31.352 32.600 -0.099 0.000 1.597 80 M HN 0.471 nan 8.290 nan 0.000 0.495 81 A N 1.466 124.270 122.820 -0.028 0.000 1.881 81 A HA -0.269 4.036 4.320 -0.025 0.000 0.219 81 A C 2.325 179.906 177.584 -0.005 0.000 1.215 81 A CA 3.133 55.157 52.037 -0.022 0.000 0.648 81 A CB -1.134 17.856 19.000 -0.018 0.000 0.832 81 A HN 0.532 nan 8.150 nan 0.000 0.455 82 E N -0.429 119.777 120.200 0.010 0.000 2.118 82 E HA -0.100 4.235 4.350 -0.025 0.000 0.195 82 E C 1.976 178.610 176.600 0.056 0.000 0.992 82 E CA 1.443 57.859 56.400 0.026 0.000 0.804 82 E CB -0.832 28.887 29.700 0.032 0.000 0.741 82 E HN 0.644 nan 8.360 nan 0.000 0.458 83 L N 1.086 122.357 121.223 0.080 0.000 2.093 83 L HA -0.125 4.200 4.340 -0.025 0.000 0.208 83 L C 3.002 180.011 176.870 0.232 0.000 1.085 83 L CA 1.633 56.584 54.840 0.186 0.000 0.755 83 L CB -0.259 41.888 42.059 0.146 0.000 0.904 83 L HN 0.510 nan 8.230 nan 0.000 0.435 84 S N -0.857 114.882 115.700 0.066 0.000 2.383 84 S HA -0.193 4.262 4.470 -0.025 0.000 0.227 84 S C 1.639 176.240 174.600 0.003 0.000 1.026 84 S CA 1.444 59.651 58.200 0.012 0.000 0.981 84 S CB -0.676 62.480 63.200 -0.073 0.000 0.818 84 S HN 0.423 nan 8.310 nan 0.000 0.472 85 N N 1.127 119.826 118.700 -0.003 0.000 2.120 85 N HA 0.034 4.759 4.740 -0.025 0.000 0.188 85 N C 1.839 177.337 175.510 -0.021 0.000 1.024 85 N CA 1.120 54.152 53.050 -0.030 0.000 0.852 85 N CB -0.238 38.238 38.487 -0.018 0.000 1.003 85 N HN 0.344 nan 8.380 nan 0.000 0.424 86 L N -0.172 121.060 121.223 0.014 0.000 2.005 86 L HA -0.192 4.133 4.340 -0.025 0.000 0.207 86 L C 1.693 178.517 176.870 -0.076 0.000 1.072 86 L CA 1.714 56.528 54.840 -0.043 0.000 0.744 86 L CB -0.425 41.591 42.059 -0.071 0.000 0.895 86 L HN 0.373 nan 8.230 nan 0.000 0.433 87 H N -0.635 118.462 119.070 0.044 0.000 2.357 87 H HA -0.059 4.480 4.556 -0.029 0.000 0.301 87 H C 2.102 177.469 175.328 0.066 0.000 1.082 87 H CA 1.536 57.645 56.048 0.103 0.000 1.342 87 H CB -0.105 29.811 29.762 0.257 0.000 1.389 87 H HN 0.484 nan 8.280 nan 0.000 0.511 88 A N 0.130 122.946 122.820 -0.006 0.000 1.831 88 A HA -0.062 4.244 4.320 -0.025 0.000 0.213 88 A C 2.644 180.079 177.584 -0.247 0.000 1.223 88 A CA 1.710 53.468 52.037 -0.466 0.000 0.604 88 A CB -1.584 16.920 19.000 -0.827 0.000 0.878 88 A HN 0.515 nan 8.150 nan 0.000 0.450 89 Y N 0.045 120.245 120.300 -0.167 0.000 2.092 89 Y HA -0.223 4.312 4.550 -0.025 0.000 0.282 89 Y C 2.481 178.360 175.900 -0.036 0.000 1.126 89 Y CA 2.009 60.058 58.100 -0.084 0.000 1.111 89 Y CB -1.223 37.195 38.460 -0.071 0.000 0.987 89 Y HN 0.497 nan 8.280 nan 0.000 0.489 90 N N 0.264 118.941 118.700 -0.040 0.000 2.106 90 N HA -0.094 4.631 4.740 -0.025 0.000 0.188 90 N C 1.745 177.235 175.510 -0.033 0.000 1.029 90 N CA 1.793 54.819 53.050 -0.039 0.000 0.848 90 N CB -0.507 37.947 38.487 -0.054 0.000 1.007 90 N HN 0.619 nan 8.380 nan 0.000 0.423 91 L N 0.047 121.256 121.223 -0.023 0.000 2.307 91 L HA 0.202 4.527 4.340 -0.025 0.000 0.211 91 L C 0.083 177.021 176.870 0.113 0.000 1.099 91 L CA 0.013 54.861 54.840 0.013 0.000 0.816 91 L CB 0.038 42.084 42.059 -0.023 0.000 0.952 91 L HN 0.011 nan 8.230 nan 0.000 0.455 92 R N 0.233 120.828 120.500 0.158 0.000 3.336 92 R HA -0.116 4.210 4.340 -0.025 0.000 0.260 92 R C -0.704 175.805 176.300 0.348 0.000 1.032 92 R CA 0.152 56.412 56.100 0.266 0.000 0.693 92 R CB -2.761 27.637 30.300 0.162 0.000 1.134 92 R HN 0.098 nan 8.270 nan 0.000 0.433 93 V N 1.502 121.630 119.914 0.357 0.000 2.479 93 V HA 0.005 4.110 4.120 -0.025 0.000 0.281 93 V C 1.235 177.384 176.094 0.093 0.000 1.031 93 V CA -0.324 62.067 62.300 0.151 0.000 1.038 93 V CB 1.160 32.860 31.823 -0.205 0.000 0.981 93 V HN 0.156 nan 8.190 nan 0.000 0.478 94 D N 7.233 127.659 120.400 0.043 0.000 2.450 94 D HA 0.072 4.697 4.640 -0.025 0.000 0.247 94 D C -1.455 174.759 176.300 -0.143 0.000 1.162 94 D CA -1.675 52.294 54.000 -0.051 0.000 0.879 94 D CB 1.797 42.602 40.800 0.009 0.000 1.163 94 D HN 0.245 nan 8.370 nan 0.000 0.472 95 P HA -0.167 nan 4.420 nan 0.000 0.218 95 P C 1.509 178.844 177.300 0.057 0.000 1.146 95 P CA 0.547 63.724 63.100 0.129 0.000 0.813 95 P CB 0.304 32.017 31.700 0.022 0.000 0.778 96 V N -0.337 119.545 119.914 -0.054 0.000 2.469 96 V HA -0.297 3.808 4.120 -0.025 0.000 0.251 96 V C 1.813 177.825 176.094 -0.136 0.000 1.064 96 V CA 2.143 64.398 62.300 -0.074 0.000 1.066 96 V CB -1.509 30.266 31.823 -0.079 0.000 0.667 96 V HN 0.229 nan 8.190 nan 0.000 0.461 97 N N -0.347 118.213 118.700 -0.233 0.000 2.309 97 N HA -0.119 4.606 4.740 -0.025 0.000 0.182 97 N C 1.623 176.941 175.510 -0.320 0.000 1.018 97 N CA 1.081 53.930 53.050 -0.336 0.000 0.876 97 N CB -0.248 37.950 38.487 -0.481 0.000 0.972 97 N HN 0.411 nan 8.380 nan 0.000 0.434 98 F N 1.502 121.375 119.950 -0.128 0.000 2.216 98 F HA -0.067 4.450 4.527 -0.016 0.000 0.300 98 F C 2.162 177.898 175.800 -0.107 0.000 1.085 98 F CA 0.896 58.826 58.000 -0.117 0.000 1.326 98 F CB -0.097 38.836 39.000 -0.111 0.000 1.027 98 F HN -0.101 nan 8.300 nan 0.000 0.497 99 K N 0.403 120.834 120.400 0.052 0.000 2.097 99 K HA -0.061 4.244 4.320 -0.025 0.000 0.205 99 K C 2.203 178.764 176.600 -0.066 0.000 1.050 99 K CA 0.969 57.252 56.287 -0.006 0.000 0.938 99 K CB -0.882 31.597 32.500 -0.034 0.000 0.718 99 K HN 0.328 nan 8.250 nan 0.000 0.442 100 L N 0.396 121.511 121.223 -0.180 0.000 2.017 100 L HA -0.182 4.143 4.340 -0.025 0.000 0.208 100 L C 2.461 179.293 176.870 -0.063 0.000 1.073 100 L CA 0.731 55.389 54.840 -0.304 0.000 0.745 100 L CB -0.607 41.114 42.059 -0.564 0.000 0.894 100 L HN 0.084 nan 8.230 nan 0.000 0.432 101 L N -0.341 120.855 121.223 -0.044 0.000 2.056 101 L HA -0.141 4.184 4.340 -0.025 0.000 0.207 101 L C 2.624 179.523 176.870 0.050 0.000 1.078 101 L CA 1.671 56.516 54.840 0.008 0.000 0.749 101 L CB -0.545 41.517 42.059 0.006 0.000 0.901 101 L HN 0.070 nan 8.230 nan 0.000 0.433 102 S N -0.820 114.914 115.700 0.057 0.000 2.370 102 S HA -0.244 4.211 4.470 -0.025 0.000 0.226 102 S C 1.883 176.544 174.600 0.102 0.000 1.033 102 S CA 1.368 59.618 58.200 0.083 0.000 1.011 102 S CB -0.330 62.909 63.200 0.065 0.000 0.852 102 S HN 0.554 nan 8.310 nan 0.000 0.457 103 Q N -0.008 119.844 119.800 0.087 0.000 2.079 103 Q HA -0.116 4.209 4.340 -0.025 0.000 0.200 103 Q C 2.349 178.395 176.000 0.076 0.000 0.974 103 Q CA 1.206 57.069 55.803 0.100 0.000 0.840 103 Q CB -0.298 28.514 28.738 0.124 0.000 0.898 103 Q HN 0.561 nan 8.270 nan 0.000 0.430 104 C N 0.167 119.519 119.300 0.086 0.000 2.425 104 C HA -0.092 4.353 4.460 -0.025 0.000 0.277 104 C C 2.620 177.605 174.990 -0.009 0.000 1.280 104 C CA 0.294 59.335 59.018 0.038 0.000 1.744 104 C CB -0.960 26.808 27.740 0.047 0.000 1.989 104 C HN 0.496 nan 8.230 nan 0.000 0.491 105 I N 0.451 121.040 120.570 0.030 0.000 2.226 105 I HA -0.259 3.896 4.170 -0.025 0.000 0.245 105 I C 2.663 178.750 176.117 -0.049 0.000 1.100 105 I CA 1.550 62.872 61.300 0.038 0.000 1.374 105 I CB -0.617 37.480 38.000 0.162 0.000 1.057 105 I HN 0.494 nan 8.210 nan 0.000 0.413 106 Q N 0.020 119.808 119.800 -0.020 0.000 2.167 106 Q HA -0.133 4.192 4.340 -0.025 0.000 0.202 106 Q C 2.414 178.211 176.000 -0.338 0.000 0.970 106 Q CA 1.202 56.910 55.803 -0.158 0.000 0.855 106 Q CB -0.023 28.721 28.738 0.010 0.000 0.911 106 Q HN 0.382 nan 8.270 nan 0.000 0.438 107 V N 0.202 119.993 119.914 -0.205 0.000 2.427 107 V HA -0.206 3.900 4.120 -0.025 0.000 0.248 107 V C 2.191 178.097 176.094 -0.312 0.000 1.051 107 V CA 1.228 63.395 62.300 -0.223 0.000 1.048 107 V CB -0.311 31.435 31.823 -0.129 0.000 0.666 107 V HN 0.174 nan 8.190 nan 0.000 0.456 108 V N -0.471 119.262 119.914 -0.301 0.000 2.343 108 V HA -0.222 3.883 4.120 -0.025 0.000 0.247 108 V C 2.342 178.113 176.094 -0.538 0.000 1.051 108 V CA 1.658 63.736 62.300 -0.371 0.000 1.036 108 V CB -0.469 31.176 31.823 -0.297 0.000 0.654 108 V HN 0.388 nan 8.190 nan 0.000 0.451 109 L N 0.294 121.152 121.223 -0.607 0.000 2.056 109 L HA -0.061 4.264 4.340 -0.025 0.000 0.207 109 L C 2.582 179.024 176.870 -0.713 0.000 1.078 109 L CA 2.215 56.625 54.840 -0.717 0.000 0.749 109 L CB -1.289 40.251 42.059 -0.866 0.000 0.901 109 L HN 0.287 nan 8.230 nan 0.000 0.433 110 A N -1.182 121.162 122.820 -0.793 0.000 1.930 110 A HA -0.129 4.176 4.320 -0.025 0.000 0.217 110 A C 2.390 179.777 177.584 -0.329 0.000 1.175 110 A CA 1.684 53.407 52.037 -0.524 0.000 0.627 110 A CB -0.852 17.924 19.000 -0.373 0.000 0.815 110 A HN 0.202 nan 8.150 nan 0.000 0.443 111 V N -0.305 119.366 119.914 -0.405 0.000 2.407 111 V HA -0.210 3.896 4.120 -0.025 0.000 0.248 111 V C 2.207 178.016 176.094 -0.475 0.000 1.055 111 V CA 2.002 64.037 62.300 -0.442 0.000 1.049 111 V CB -0.893 30.582 31.823 -0.579 0.000 0.662 111 V HN 0.674 nan 8.190 nan 0.000 0.455 112 H N -1.920 116.996 119.070 -0.256 0.000 2.595 112 H HA 0.261 4.802 4.556 -0.025 0.000 0.265 112 H C 1.894 177.135 175.328 -0.144 0.000 0.953 112 H CA 0.698 56.633 56.048 -0.188 0.000 1.197 112 H CB 0.402 30.028 29.762 -0.227 0.000 1.438 112 H HN 0.406 nan 8.280 nan 0.000 0.531 113 M N -0.547 119.004 119.600 -0.081 0.000 2.367 113 M HA 0.185 4.650 4.480 -0.025 0.000 0.256 113 M C 1.476 177.773 176.300 -0.006 0.000 1.091 113 M CA 0.378 55.659 55.300 -0.032 0.000 1.049 113 M CB 1.109 33.692 32.600 -0.027 0.000 1.406 113 M HN 0.240 nan 8.290 nan 0.000 0.498 114 G N 1.895 110.673 108.800 -0.038 0.000 2.661 114 G HA2 -0.511 3.435 3.960 -0.025 0.000 0.327 114 G HA3 -0.511 3.435 3.960 -0.025 0.000 0.327 114 G C 0.998 175.919 174.900 0.034 0.000 1.320 114 G CA 1.720 46.812 45.100 -0.014 0.000 0.997 114 G HN 0.412 nan 8.290 nan 0.000 0.543 115 K N -0.517 119.899 120.400 0.026 0.000 2.228 115 K HA -0.157 4.148 4.320 -0.025 0.000 0.205 115 K C 2.143 178.768 176.600 0.043 0.000 1.045 115 K CA 2.592 58.899 56.287 0.032 0.000 0.931 115 K CB -0.805 31.706 32.500 0.018 0.000 0.727 115 K HN 0.672 nan 8.250 nan 0.000 0.458 116 D N -1.645 118.784 120.400 0.048 0.000 2.350 116 D HA -0.052 4.573 4.640 -0.025 0.000 0.216 116 D C -0.095 176.258 176.300 0.089 0.000 0.968 116 D CA 0.429 54.460 54.000 0.052 0.000 0.894 116 D CB -0.059 40.765 40.800 0.040 0.000 0.909 116 D HN 0.548 nan 8.370 nan 0.000 0.520 117 Y N 2.831 123.105 120.300 -0.043 0.000 2.636 117 Y HA 0.083 4.617 4.550 -0.027 0.000 0.334 117 Y C 0.450 176.350 175.900 0.001 0.000 1.286 117 Y CA -0.847 57.222 58.100 -0.052 0.000 1.688 117 Y CB -0.656 37.741 38.460 -0.105 0.000 1.662 117 Y HN -0.230 nan 8.280 nan 0.000 0.465 118 T N 2.105 116.577 114.554 -0.136 0.000 2.828 118 T HA 0.220 4.555 4.350 -0.025 0.000 0.290 118 T C -1.608 173.003 174.700 -0.148 0.000 1.019 118 T CA -1.793 60.246 62.100 -0.101 0.000 1.031 118 T CB 1.380 70.216 68.868 -0.053 0.000 1.001 118 T HN 0.213 nan 8.240 nan 0.000 0.531 119 P HA -0.144 nan 4.420 nan 0.000 0.216 119 P C 1.417 178.669 177.300 -0.081 0.000 1.154 119 P CA 1.320 64.378 63.100 -0.069 0.000 0.865 119 P CB 0.055 31.724 31.700 -0.053 0.000 0.789 120 E N -0.850 119.312 120.200 -0.063 0.000 2.051 120 E HA -0.114 4.222 4.350 -0.025 0.000 0.192 120 E C 1.975 178.555 176.600 -0.033 0.000 0.991 120 E CA 1.141 57.517 56.400 -0.040 0.000 0.799 120 E CB -0.673 29.013 29.700 -0.024 0.000 0.748 120 E HN 0.076 nan 8.360 nan 0.000 0.449 121 V N 1.022 120.890 119.914 -0.076 0.000 2.358 121 V HA -0.278 3.827 4.120 -0.025 0.000 0.246 121 V C 2.302 178.347 176.094 -0.082 0.000 1.047 121 V CA 2.159 64.420 62.300 -0.065 0.000 1.035 121 V CB -0.725 31.031 31.823 -0.111 0.000 0.658 121 V HN 0.386 nan 8.190 nan 0.000 0.452 122 H N 0.318 119.099 119.070 -0.481 0.000 2.319 122 H HA -0.218 4.322 4.556 -0.026 0.000 0.297 122 H C 2.258 177.564 175.328 -0.037 0.000 1.097 122 H CA 1.612 57.399 56.048 -0.435 0.000 1.285 122 H CB 0.055 29.549 29.762 -0.446 0.000 1.368 122 H HN 0.417 nan 8.280 nan 0.000 0.495 123 A N 0.901 123.759 122.820 0.064 0.000 1.902 123 A HA -0.112 4.193 4.320 -0.025 0.000 0.217 123 A C 2.576 180.220 177.584 0.101 0.000 1.181 123 A CA 1.555 53.608 52.037 0.027 0.000 0.623 123 A CB -1.136 17.841 19.000 -0.038 0.000 0.818 123 A HN 0.630 nan 8.150 nan 0.000 0.443 124 A N -1.681 121.208 122.820 0.116 0.000 1.898 124 A HA 0.014 4.319 4.320 -0.025 0.000 0.216 124 A C 2.014 179.720 177.584 0.203 0.000 1.181 124 A CA 1.480 53.595 52.037 0.130 0.000 0.620 124 A CB -0.646 18.421 19.000 0.112 0.000 0.819 124 A HN 0.496 nan 8.150 nan 0.000 0.442 125 F N 0.498 120.539 119.950 0.153 0.000 2.186 125 F HA -0.097 4.420 4.527 -0.017 0.000 0.299 125 F C 1.914 177.881 175.800 0.278 0.000 1.090 125 F CA 1.715 59.862 58.000 0.245 0.000 1.307 125 F CB -0.269 38.905 39.000 0.291 0.000 1.019 125 F HN 0.413 nan 8.300 nan 0.000 0.489 126 D N -0.441 120.169 120.400 0.350 0.000 2.144 126 D HA -0.176 4.450 4.640 -0.025 0.000 0.199 126 D C 2.050 178.413 176.300 0.106 0.000 0.984 126 D CA 1.361 55.507 54.000 0.244 0.000 0.834 126 D CB 0.053 41.010 40.800 0.261 0.000 0.955 126 D HN 0.201 nan 8.370 nan 0.000 0.465 127 K N -0.635 119.819 120.400 0.091 0.000 2.025 127 K HA -0.102 4.203 4.320 -0.025 0.000 0.207 127 K C 2.004 178.608 176.600 0.007 0.000 1.049 127 K CA 0.886 57.196 56.287 0.039 0.000 0.933 127 K CB -0.359 32.169 32.500 0.047 0.000 0.714 127 K HN 0.183 nan 8.250 nan 0.000 0.438 128 F N 2.260 122.115 119.950 -0.157 0.000 2.095 128 F HA -0.194 4.309 4.527 -0.040 0.000 0.298 128 F C 1.797 177.442 175.800 -0.258 0.000 1.104 128 F CA 1.410 59.259 58.000 -0.252 0.000 1.232 128 F CB -0.319 38.423 39.000 -0.430 0.000 0.987 128 F HN -0.110 nan 8.300 nan 0.000 0.475 129 L N 0.026 121.047 121.223 -0.337 0.000 2.046 129 L HA -0.232 4.093 4.340 -0.025 0.000 0.208 129 L C 2.714 179.422 176.870 -0.271 0.000 1.077 129 L CA 1.586 56.215 54.840 -0.352 0.000 0.747 129 L CB -1.000 41.006 42.059 -0.089 0.000 0.896 129 L HN 0.322 nan 8.230 nan 0.000 0.432 130 S N -0.015 115.590 115.700 -0.158 0.000 2.382 130 S HA -0.148 4.307 4.470 -0.025 0.000 0.228 130 S C 2.147 176.636 174.600 -0.185 0.000 1.027 130 S CA 0.831 58.954 58.200 -0.128 0.000 0.991 130 S CB -0.474 62.689 63.200 -0.062 0.000 0.823 130 S HN 0.381 nan 8.310 nan 0.000 0.469 131 A N 1.719 124.408 122.820 -0.219 0.000 1.877 131 A HA 0.063 4.368 4.320 -0.025 0.000 0.216 131 A C 2.429 179.829 177.584 -0.306 0.000 1.186 131 A CA 1.610 53.513 52.037 -0.224 0.000 0.620 131 A CB -1.163 17.719 19.000 -0.196 0.000 0.822 131 A HN 0.411 nan 8.150 nan 0.000 0.443 132 V N -0.008 119.634 119.914 -0.453 0.000 2.343 132 V HA -0.221 3.884 4.120 -0.025 0.000 0.247 132 V C 2.786 178.618 176.094 -0.436 0.000 1.051 132 V CA 2.334 64.344 62.300 -0.482 0.000 1.036 132 V CB -0.727 30.702 31.823 -0.658 0.000 0.654 132 V HN 0.561 nan 8.190 nan 0.000 0.451 133 S N 0.036 115.488 115.700 -0.412 0.000 2.382 133 S HA -0.141 4.315 4.470 -0.025 0.000 0.228 133 S C 2.194 176.478 174.600 -0.527 0.000 1.027 133 S CA 1.312 59.198 58.200 -0.523 0.000 0.991 133 S CB -0.406 62.633 63.200 -0.268 0.000 0.823 133 S HN 0.660 nan 8.310 nan 0.000 0.469 134 A N 0.995 123.623 122.820 -0.320 0.000 1.898 134 A HA -0.022 4.283 4.320 -0.025 0.000 0.216 134 A C 2.223 179.674 177.584 -0.221 0.000 1.181 134 A CA 1.336 53.239 52.037 -0.222 0.000 0.620 134 A CB -0.737 18.171 19.000 -0.154 0.000 0.819 134 A HN 0.356 nan 8.150 nan 0.000 0.442 135 V N 0.076 119.841 119.914 -0.248 0.000 2.970 135 V HA -0.123 3.982 4.120 -0.025 0.000 0.260 135 V C 2.205 178.158 176.094 -0.236 0.000 1.100 135 V CA 1.260 63.437 62.300 -0.205 0.000 1.122 135 V CB -0.530 31.177 31.823 -0.192 0.000 0.721 135 V HN 0.532 nan 8.190 nan 0.000 0.483 136 L N -0.257 120.734 121.223 -0.386 0.000 2.375 136 L HA 0.182 4.507 4.340 -0.025 0.000 0.215 136 L C 1.920 178.629 176.870 -0.269 0.000 1.108 136 L CA 1.007 55.588 54.840 -0.432 0.000 0.830 136 L CB -0.213 41.340 42.059 -0.845 0.000 0.959 136 L HN 0.351 nan 8.230 nan 0.000 0.457 137 A N -1.266 121.436 122.820 -0.197 0.000 2.594 137 A HA 0.126 4.431 4.320 -0.025 0.000 0.287 137 A C 1.550 179.232 177.584 0.163 0.000 1.227 137 A CA -0.273 51.901 52.037 0.229 0.000 0.952 137 A CB -0.004 19.171 19.000 0.291 0.000 1.161 137 A HN 0.211 nan 8.150 nan 0.000 0.524 138 E N 0.238 120.425 120.200 -0.022 0.000 2.216 138 E HA -0.005 4.330 4.350 -0.025 0.000 0.192 138 E C 0.797 177.382 176.600 -0.026 0.000 0.988 138 E CA 0.497 56.882 56.400 -0.024 0.000 0.834 138 E CB 0.131 29.791 29.700 -0.066 0.000 0.772 138 E HN 0.284 nan 8.360 nan 0.000 0.479 139 K N 0.641 120.982 120.400 -0.097 0.000 2.596 139 K HA 0.030 4.335 4.320 -0.025 0.000 0.211 139 K C -0.745 175.740 176.600 -0.192 0.000 1.046 139 K CA -0.155 56.053 56.287 -0.131 0.000 1.202 139 K CB 0.037 32.439 32.500 -0.163 0.000 0.925 139 K HN 0.114 nan 8.250 nan 0.000 0.486 140 Y N 1.981 122.286 120.300 0.009 0.000 2.683 140 Y HA -0.013 4.524 4.550 -0.023 0.000 0.355 140 Y C 1.149 177.058 175.900 0.016 0.000 1.199 140 Y CA 0.450 58.563 58.100 0.021 0.000 1.654 140 Y CB -0.226 38.251 38.460 0.029 0.000 1.361 140 Y HN 0.180 nan 8.280 nan 0.000 0.493 141 R N 0.000 120.578 120.500 0.130 0.000 2.786 141 R HA 0.000 4.325 4.340 -0.025 0.000 0.208 141 R CA 0.000 56.158 56.100 0.097 0.000 0.921 141 R CB 0.000 30.325 30.300 0.041 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535