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 1ote_1_A DATA FIRST_RESID 4 DATA SEQUENCE VAFGSEDIEN TLAKMDDGQL DGLAFGAIQL DGDGNILQYN AAQGDITGRD DATA SEQUENCE PKQVIGKNFF KDVAPCTDSP EFYGKFKEGV ASGNLNTMFE YTFDYQMTPT DATA SEQUENCE KVKVHMKKAL SGDSYWVFVK RV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.176 176.094 0.137 0.000 1.182 4 V CA 0.000 62.324 62.300 0.039 0.000 1.235 4 V CB 0.000 31.836 31.823 0.022 0.000 1.184 5 A N 3.880 126.730 122.820 0.050 0.000 2.327 5 A HA 0.833 5.153 4.320 0.000 0.000 0.283 5 A C -0.503 176.983 177.584 -0.164 0.000 1.127 5 A CA -0.474 51.590 52.037 0.045 0.000 0.810 5 A CB 0.647 19.649 19.000 0.004 0.000 1.066 5 A HN 1.505 nan 8.150 nan 0.000 0.492 6 F N 2.304 121.975 119.950 -0.465 0.000 2.623 6 F HA 0.341 4.869 4.527 0.001 0.000 0.383 6 F C 1.432 176.946 175.800 -0.477 0.000 1.077 6 F CA 1.684 59.159 58.000 -0.876 0.000 1.268 6 F CB 0.294 38.916 39.000 -0.630 0.000 1.053 6 F HN 1.255 nan 8.300 nan 0.000 0.571 7 G N 3.003 111.207 108.800 -0.993 0.000 2.159 7 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 7 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 7 G C 0.313 174.974 174.900 -0.399 0.000 0.977 7 G CA 0.144 44.798 45.100 -0.743 0.000 0.652 7 G HN 0.869 nan 8.290 nan 0.000 0.531 8 S N 0.791 116.303 115.700 -0.314 0.000 2.563 8 S HA 0.258 4.728 4.470 0.000 0.000 0.284 8 S C 1.598 176.127 174.600 -0.118 0.000 1.331 8 S CA 0.441 58.534 58.200 -0.179 0.000 1.047 8 S CB 0.818 63.924 63.200 -0.156 0.000 0.859 8 S HN 0.562 nan 8.310 nan 0.000 0.514 9 E N 1.717 121.870 120.200 -0.078 0.000 2.204 9 E HA -0.183 4.167 4.350 0.000 0.000 0.195 9 E C 0.220 176.814 176.600 -0.010 0.000 0.990 9 E CA 1.103 57.481 56.400 -0.037 0.000 0.821 9 E CB -0.265 29.417 29.700 -0.030 0.000 0.750 9 E HN 0.747 nan 8.360 nan 0.000 0.477 10 D N 0.308 120.690 120.400 -0.028 0.000 2.696 10 D HA 0.045 4.686 4.640 0.000 0.000 0.269 10 D C 1.136 177.412 176.300 -0.040 0.000 1.319 10 D CA -0.499 53.492 54.000 -0.015 0.000 0.826 10 D CB -0.079 40.713 40.800 -0.013 0.000 1.086 10 D HN 0.043 nan 8.370 nan 0.000 0.481 11 I N 1.977 122.499 120.570 -0.079 0.000 2.248 11 I HA -0.263 3.907 4.170 0.000 0.000 0.248 11 I C 2.154 178.183 176.117 -0.147 0.000 1.107 11 I CA 1.665 62.859 61.300 -0.176 0.000 1.373 11 I CB -0.078 37.707 38.000 -0.359 0.000 1.055 11 I HN 0.152 nan 8.210 nan 0.000 0.418 12 E N -0.189 119.988 120.200 -0.039 0.000 2.274 12 E HA -0.227 4.123 4.350 0.000 0.000 0.194 12 E C 1.558 178.193 176.600 0.059 0.000 0.996 12 E CA 1.159 57.581 56.400 0.037 0.000 0.840 12 E CB -0.797 29.020 29.700 0.195 0.000 0.772 12 E HN 0.494 nan 8.360 nan 0.000 0.491 13 N N 0.898 119.613 118.700 0.026 0.000 2.106 13 N HA -0.076 4.664 4.740 0.000 0.000 0.188 13 N C 1.701 177.219 175.510 0.013 0.000 1.029 13 N CA 2.299 55.366 53.050 0.029 0.000 0.848 13 N CB -0.627 37.868 38.487 0.013 0.000 1.007 13 N HN 0.200 nan 8.380 nan 0.000 0.423 14 T N 0.710 115.249 114.554 -0.025 0.000 2.737 14 T HA -0.036 4.314 4.350 0.000 0.000 0.265 14 T C 1.711 176.387 174.700 -0.041 0.000 1.038 14 T CA 0.693 62.771 62.100 -0.036 0.000 1.144 14 T CB -0.242 68.589 68.868 -0.062 0.000 0.866 14 T HN 0.030 nan 8.240 nan 0.000 0.434 15 L N 1.013 122.179 121.223 -0.094 0.000 2.376 15 L HA 0.194 4.535 4.340 0.000 0.000 0.219 15 L C 2.574 179.509 176.870 0.108 0.000 1.133 15 L CA 0.705 55.478 54.840 -0.112 0.000 0.816 15 L CB -0.799 40.960 42.059 -0.500 0.000 0.933 15 L HN 0.213 nan 8.230 nan 0.000 0.449 16 A N -0.884 122.025 122.820 0.148 0.000 2.121 16 A HA -0.161 4.159 4.320 0.000 0.000 0.218 16 A C 2.214 179.870 177.584 0.119 0.000 1.154 16 A CA 1.225 53.375 52.037 0.189 0.000 0.679 16 A CB -0.333 18.752 19.000 0.142 0.000 0.795 16 A HN 0.403 nan 8.150 nan 0.000 0.458 17 K N -1.034 119.412 120.400 0.076 0.000 2.361 17 K HA 0.222 4.542 4.320 0.000 0.000 0.196 17 K C 0.117 176.747 176.600 0.050 0.000 1.039 17 K CA 0.145 56.462 56.287 0.050 0.000 1.001 17 K CB 0.108 32.624 32.500 0.027 0.000 0.795 17 K HN 0.470 nan 8.250 nan 0.000 0.495 18 M N 2.319 121.957 119.600 0.063 0.000 2.233 18 M HA 0.057 4.537 4.480 0.000 0.000 0.355 18 M C 0.001 176.349 176.300 0.081 0.000 1.191 18 M CA -0.542 54.790 55.300 0.054 0.000 1.101 18 M CB 0.996 33.616 32.600 0.034 0.000 1.592 18 M HN 0.079 nan 8.290 nan 0.000 0.461 19 D N 2.224 122.659 120.400 0.057 0.000 2.530 19 D HA 0.073 4.713 4.640 0.000 0.000 0.282 19 D C -0.475 175.862 176.300 0.062 0.000 1.204 19 D CA -0.476 53.560 54.000 0.060 0.000 1.093 19 D CB 0.167 40.992 40.800 0.041 0.000 1.154 19 D HN 0.582 nan 8.370 nan 0.000 0.593 20 D N -1.269 119.164 120.400 0.054 0.000 2.482 20 D HA 0.267 4.907 4.640 0.000 0.000 0.244 20 D C 0.987 177.307 176.300 0.034 0.000 1.242 20 D CA 0.281 54.310 54.000 0.048 0.000 1.097 20 D CB -0.096 40.729 40.800 0.041 0.000 1.109 20 D HN 0.703 nan 8.370 nan 0.000 0.510 21 G N 2.432 111.250 108.800 0.030 0.000 4.077 21 G HA2 -0.247 3.713 3.960 0.000 0.000 0.199 21 G HA3 -0.247 3.713 3.960 0.000 0.000 0.199 21 G C 1.020 175.921 174.900 0.002 0.000 1.302 21 G CA 0.011 45.120 45.100 0.015 0.000 0.918 21 G HN 0.392 nan 8.290 nan 0.000 0.369 22 Q N 0.158 119.960 119.800 0.003 0.000 2.170 22 Q HA 0.101 4.441 4.340 0.000 0.000 0.203 22 Q C 2.481 178.459 176.000 -0.037 0.000 0.976 22 Q CA 1.493 57.286 55.803 -0.016 0.000 0.858 22 Q CB -0.008 28.725 28.738 -0.008 0.000 0.907 22 Q HN 0.444 nan 8.270 nan 0.000 0.433 23 L N 1.280 122.496 121.223 -0.012 0.000 2.141 23 L HA -0.151 4.189 4.340 0.000 0.000 0.209 23 L C 1.317 178.150 176.870 -0.061 0.000 1.094 23 L CA 1.599 56.421 54.840 -0.030 0.000 0.763 23 L CB -0.154 41.940 42.059 0.058 0.000 0.908 23 L HN 0.086 nan 8.230 nan 0.000 0.437 24 D N -0.764 119.620 120.400 -0.026 0.000 2.310 24 D HA -0.069 4.572 4.640 0.000 0.000 0.212 24 D C 1.907 178.170 176.300 -0.062 0.000 0.965 24 D CA 1.150 55.131 54.000 -0.031 0.000 0.879 24 D CB -0.138 40.661 40.800 -0.001 0.000 0.921 24 D HN 0.459 nan 8.370 nan 0.000 0.510 25 G N -0.172 108.581 108.800 -0.078 0.000 3.042 25 G HA2 0.140 4.100 3.960 0.000 0.000 0.212 25 G HA3 0.140 4.100 3.960 0.000 0.000 0.212 25 G C 0.662 175.474 174.900 -0.147 0.000 1.166 25 G CA -0.285 44.763 45.100 -0.087 0.000 0.767 25 G HN 0.164 nan 8.290 nan 0.000 0.546 26 L N 0.426 121.502 121.223 -0.245 0.000 2.467 26 L HA 0.280 4.620 4.340 0.000 0.000 0.270 26 L C 1.856 178.505 176.870 -0.368 0.000 1.205 26 L CA -0.369 54.203 54.840 -0.447 0.000 0.828 26 L CB 1.072 42.600 42.059 -0.886 0.000 1.101 26 L HN 0.106 nan 8.230 nan 0.000 0.479 27 A N 2.792 125.423 122.820 -0.316 0.000 2.206 27 A HA 0.121 4.441 4.320 0.000 0.000 0.211 27 A C 0.283 177.871 177.584 0.008 0.000 1.158 27 A CA 0.464 52.452 52.037 -0.082 0.000 0.761 27 A CB -0.493 18.544 19.000 0.061 0.000 0.801 27 A HN 0.578 nan 8.150 nan 0.000 0.473 28 F N -3.577 116.385 119.950 0.020 0.000 2.603 28 F HA 0.742 5.269 4.527 -0.000 0.000 0.317 28 F C 0.401 176.255 175.800 0.089 0.000 1.066 28 F CA -1.548 56.489 58.000 0.061 0.000 0.941 28 F CB 0.472 39.572 39.000 0.166 0.000 1.291 28 F HN -0.025 nan 8.300 nan 0.000 0.472 29 G N 0.339 109.321 108.800 0.303 0.000 2.398 29 G HA2 0.483 4.443 3.960 0.000 0.000 0.246 29 G HA3 0.483 4.443 3.960 0.000 0.000 0.246 29 G C -1.111 174.020 174.900 0.385 0.000 1.289 29 G CA -0.053 45.173 45.100 0.210 0.000 0.869 29 G HN 1.155 nan 8.290 nan 0.000 0.543 30 A N 2.433 125.377 122.820 0.206 0.000 2.375 30 A HA 0.704 5.024 4.320 0.000 0.000 0.295 30 A C -0.508 177.184 177.584 0.181 0.000 1.066 30 A CA -0.555 51.706 52.037 0.374 0.000 0.722 30 A CB 1.031 20.265 19.000 0.390 0.000 1.206 30 A HN 0.653 nan 8.150 nan 0.000 0.435 31 I N 1.413 122.065 120.570 0.136 0.000 2.509 31 I HA 0.421 4.591 4.170 0.000 0.000 0.293 31 I C -0.033 176.110 176.117 0.043 0.000 1.020 31 I CA -0.451 60.850 61.300 0.002 0.000 1.088 31 I CB 2.208 40.066 38.000 -0.237 0.000 1.267 31 I HN 0.743 nan 8.210 nan 0.000 0.430 32 Q N 6.149 125.895 119.800 -0.090 0.000 2.316 32 Q HA 0.672 5.012 4.340 0.000 0.000 0.264 32 Q C -1.714 174.140 176.000 -0.242 0.000 0.987 32 Q CA -0.653 54.890 55.803 -0.433 0.000 0.852 32 Q CB 1.917 30.177 28.738 -0.798 0.000 1.287 32 Q HN 0.589 nan 8.270 nan 0.000 0.448 33 L N 2.622 123.742 121.223 -0.171 0.000 2.341 33 L HA 0.459 4.799 4.340 0.000 0.000 0.267 33 L C -0.183 176.779 176.870 0.153 0.000 1.009 33 L CA -1.133 53.707 54.840 0.000 0.000 0.819 33 L CB 1.688 43.768 42.059 0.035 0.000 1.323 33 L HN 0.773 nan 8.230 nan 0.000 0.425 34 D N 0.661 121.167 120.400 0.176 0.000 2.447 34 D HA 0.113 4.753 4.640 0.000 0.000 0.265 34 D C 1.208 177.800 176.300 0.488 0.000 1.250 34 D CA -0.212 53.942 54.000 0.256 0.000 1.046 34 D CB 0.634 41.519 40.800 0.141 0.000 1.095 34 D HN 0.558 nan 8.370 nan 0.000 0.555 35 G N -1.221 107.837 108.800 0.430 0.000 2.471 35 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 35 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 35 G C 0.778 175.871 174.900 0.321 0.000 1.125 35 G CA 0.420 45.695 45.100 0.292 0.000 0.775 35 G HN 0.480 nan 8.290 nan 0.000 0.548 36 D N -0.117 120.472 120.400 0.315 0.000 2.350 36 D HA 0.172 4.812 4.640 0.000 0.000 0.213 36 D C 1.944 178.465 176.300 0.368 0.000 1.031 36 D CA 0.853 55.034 54.000 0.302 0.000 0.861 36 D CB 0.232 41.143 40.800 0.185 0.000 0.926 36 D HN 0.373 nan 8.370 nan 0.000 0.520 37 G N 1.102 110.132 108.800 0.384 0.000 2.141 37 G HA2 -0.239 3.721 3.960 0.000 0.000 0.231 37 G HA3 -0.239 3.721 3.960 0.000 0.000 0.231 37 G C 0.095 175.029 174.900 0.057 0.000 0.984 37 G CA -0.504 44.720 45.100 0.206 0.000 0.660 37 G HN 0.173 nan 8.290 nan 0.000 0.525 38 N N 0.347 119.099 118.700 0.087 0.000 2.518 38 N HA 0.338 5.078 4.740 0.000 0.000 0.266 38 N C 0.625 176.138 175.510 0.004 0.000 1.196 38 N CA 0.092 53.162 53.050 0.034 0.000 0.947 38 N CB 0.897 39.410 38.487 0.043 0.000 1.098 38 N HN 0.327 nan 8.380 nan 0.000 0.450 39 I N 2.906 123.470 120.570 -0.010 0.000 2.379 39 I HA 0.016 4.186 4.170 0.000 0.000 0.290 39 I C 1.500 177.613 176.117 -0.007 0.000 1.063 39 I CA -0.167 61.127 61.300 -0.009 0.000 1.351 39 I CB 0.647 38.662 38.000 0.024 0.000 1.410 39 I HN 0.361 nan 8.210 nan 0.000 0.505 40 L N 5.302 126.509 121.223 -0.027 0.000 2.221 40 L HA 0.165 4.505 4.340 0.000 0.000 0.202 40 L C 0.617 177.486 176.870 -0.002 0.000 1.074 40 L CA 0.638 55.458 54.840 -0.033 0.000 0.795 40 L CB -0.158 41.848 42.059 -0.089 0.000 0.960 40 L HN 0.625 nan 8.230 nan 0.000 0.458 41 Q N -1.308 118.502 119.800 0.017 0.000 2.421 41 Q HA 0.454 4.795 4.340 0.000 0.000 0.280 41 Q C -1.872 174.251 176.000 0.205 0.000 1.085 41 Q CA -0.619 55.245 55.803 0.101 0.000 0.807 41 Q CB 3.157 31.967 28.738 0.119 0.000 1.405 41 Q HN -0.034 nan 8.270 nan 0.000 0.419 42 Y N 2.294 122.635 120.300 0.067 0.000 2.287 42 Y HA 0.216 4.766 4.550 -0.000 0.000 0.321 42 Y C -1.247 174.702 175.900 0.082 0.000 1.173 42 Y CA -0.828 57.316 58.100 0.074 0.000 1.124 42 Y CB 0.948 39.434 38.460 0.044 0.000 1.201 42 Y HN 0.820 nan 8.280 nan 0.000 0.421 43 N N 3.076 121.808 118.700 0.053 0.000 2.448 43 N HA 0.464 5.204 4.740 0.000 0.000 0.274 43 N C 0.715 176.266 175.510 0.068 0.000 1.239 43 N CA 0.099 53.189 53.050 0.068 0.000 0.982 43 N CB 1.128 39.624 38.487 0.016 0.000 1.199 43 N HN 0.605 nan 8.380 nan 0.000 0.576 44 A N -0.054 122.797 122.820 0.052 0.000 1.930 44 A HA 0.087 4.408 4.320 0.000 0.000 0.217 44 A C 2.150 179.760 177.584 0.044 0.000 1.175 44 A CA 1.999 54.072 52.037 0.060 0.000 0.627 44 A CB -1.389 17.632 19.000 0.035 0.000 0.815 44 A HN 0.875 nan 8.150 nan 0.000 0.443 45 A N -0.870 121.951 122.820 0.002 0.000 1.933 45 A HA -0.188 4.132 4.320 0.000 0.000 0.218 45 A C 2.136 179.740 177.584 0.032 0.000 1.175 45 A CA 2.094 54.134 52.037 0.005 0.000 0.628 45 A CB -0.444 18.534 19.000 -0.036 0.000 0.814 45 A HN 0.544 nan 8.150 nan 0.000 0.444 46 Q N -0.158 119.635 119.800 -0.011 0.000 2.079 46 Q HA 0.003 4.343 4.340 0.000 0.000 0.200 46 Q C 1.955 178.010 176.000 0.091 0.000 0.974 46 Q CA 2.032 57.806 55.803 -0.048 0.000 0.840 46 Q CB -0.961 27.508 28.738 -0.450 0.000 0.898 46 Q HN 0.472 nan 8.270 nan 0.000 0.430 47 G N 0.082 108.998 108.800 0.194 0.000 2.432 47 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 47 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 47 G C 0.985 175.979 174.900 0.157 0.000 1.135 47 G CA 0.964 46.230 45.100 0.277 0.000 0.767 47 G HN 0.367 nan 8.290 nan 0.000 0.550 48 D N 0.462 120.928 120.400 0.110 0.000 2.219 48 D HA -0.038 4.602 4.640 0.000 0.000 0.205 48 D C 2.453 178.808 176.300 0.091 0.000 0.970 48 D CA 0.412 54.462 54.000 0.082 0.000 0.851 48 D CB -0.026 40.808 40.800 0.057 0.000 0.943 48 D HN 0.404 nan 8.370 nan 0.000 0.488 49 I N 0.427 121.067 120.570 0.117 0.000 2.406 49 I HA -0.152 4.018 4.170 0.000 0.000 0.249 49 I C 2.211 178.427 176.117 0.165 0.000 1.122 49 I CA 1.353 62.737 61.300 0.140 0.000 1.431 49 I CB -0.066 38.040 38.000 0.178 0.000 1.087 49 I HN 0.046 nan 8.210 nan 0.000 0.424 50 T N -3.063 111.601 114.554 0.183 0.000 3.001 50 T HA 0.305 4.656 4.350 0.000 0.000 0.251 50 T C 1.543 176.312 174.700 0.116 0.000 1.040 50 T CA 0.461 62.668 62.100 0.178 0.000 0.985 50 T CB 0.762 69.764 68.868 0.224 0.000 1.011 50 T HN 0.444 nan 8.240 nan 0.000 0.509 51 G N 1.579 110.442 108.800 0.105 0.000 2.148 51 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 51 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 51 G C -0.012 174.914 174.900 0.043 0.000 0.981 51 G CA -0.224 44.911 45.100 0.059 0.000 0.670 51 G HN 0.651 nan 8.290 nan 0.000 0.528 52 R N 0.558 121.104 120.500 0.076 0.000 2.404 52 R HA 0.517 4.857 4.340 0.000 0.000 0.291 52 R C -0.181 176.124 176.300 0.008 0.000 1.025 52 R CA -0.974 55.128 56.100 0.003 0.000 0.991 52 R CB 0.800 31.059 30.300 -0.069 0.000 1.053 52 R HN 0.218 nan 8.270 nan 0.000 0.479 53 D N 3.789 124.162 120.400 -0.046 0.000 2.346 53 D HA 0.087 4.727 4.640 0.000 0.000 0.260 53 D C -1.615 174.638 176.300 -0.079 0.000 1.252 53 D CA -2.057 51.924 54.000 -0.031 0.000 0.895 53 D CB 1.182 41.960 40.800 -0.037 0.000 1.097 53 D HN 0.193 nan 8.370 nan 0.000 0.489 54 P HA -0.163 nan 4.420 nan 0.000 0.217 54 P C 0.931 178.217 177.300 -0.025 0.000 1.148 54 P CA 1.307 64.440 63.100 0.054 0.000 0.828 54 P CB 0.219 32.059 31.700 0.234 0.000 0.783 55 K N -0.462 119.931 120.400 -0.012 0.000 2.288 55 K HA -0.111 4.209 4.320 0.000 0.000 0.201 55 K C 2.011 178.581 176.600 -0.050 0.000 1.048 55 K CA 0.840 57.117 56.287 -0.015 0.000 0.956 55 K CB -0.245 32.254 32.500 -0.001 0.000 0.746 55 K HN 0.335 nan 8.250 nan 0.000 0.461 56 Q N 1.345 121.094 119.800 -0.085 0.000 2.376 56 Q HA -0.048 4.292 4.340 0.000 0.000 0.206 56 Q C 1.809 177.730 176.000 -0.130 0.000 0.921 56 Q CA 0.421 56.169 55.803 -0.091 0.000 0.911 56 Q CB 0.435 29.122 28.738 -0.085 0.000 1.032 56 Q HN 0.189 nan 8.270 nan 0.000 0.510 57 V N -1.192 118.591 119.914 -0.218 0.000 3.235 57 V HA 0.110 4.230 4.120 0.000 0.000 0.259 57 V C 1.104 177.100 176.094 -0.164 0.000 1.133 57 V CA -0.220 61.924 62.300 -0.260 0.000 1.128 57 V CB -0.437 31.064 31.823 -0.537 0.000 0.757 57 V HN 0.070 nan 8.190 nan 0.000 0.469 58 I N 2.804 123.306 120.570 -0.112 0.000 2.826 58 I HA 0.316 4.486 4.170 0.000 0.000 0.295 58 I C 1.666 177.758 176.117 -0.041 0.000 1.213 58 I CA 1.736 63.008 61.300 -0.047 0.000 1.436 58 I CB -0.580 37.409 38.000 -0.017 0.000 1.348 58 I HN 0.557 nan 8.210 nan 0.000 0.570 59 G N 5.768 114.552 108.800 -0.027 0.000 2.241 59 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 59 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 59 G C 0.578 175.462 174.900 -0.027 0.000 0.998 59 G CA -0.184 44.903 45.100 -0.021 0.000 0.621 59 G HN 0.555 nan 8.290 nan 0.000 0.519 60 K N 0.628 121.001 120.400 -0.044 0.000 2.138 60 K HA 0.297 4.617 4.320 0.000 0.000 0.251 60 K C 0.101 176.673 176.600 -0.045 0.000 1.015 60 K CA -0.507 55.748 56.287 -0.053 0.000 0.917 60 K CB 0.423 32.875 32.500 -0.080 0.000 1.021 60 K HN 0.192 nan 8.250 nan 0.000 0.485 61 N N 1.795 120.459 118.700 -0.059 0.000 2.434 61 N HA 0.006 4.746 4.740 0.000 0.000 0.272 61 N C 0.318 175.744 175.510 -0.140 0.000 1.040 61 N CA -0.035 52.978 53.050 -0.061 0.000 0.956 61 N CB 0.542 39.007 38.487 -0.037 0.000 1.108 61 N HN 0.482 nan 8.380 nan 0.000 0.481 62 F N 4.482 124.196 119.950 -0.393 0.000 2.134 62 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 62 F C 1.001 176.374 175.800 -0.711 0.000 1.097 62 F CA 1.542 59.174 58.000 -0.614 0.000 1.264 62 F CB -0.027 38.454 39.000 -0.865 0.000 1.001 62 F HN 0.504 nan 8.300 nan 0.000 0.479 63 F N 0.239 119.943 119.950 -0.409 0.000 2.416 63 F HA 0.074 4.602 4.527 0.000 0.000 0.296 63 F C 2.365 177.851 175.800 -0.523 0.000 1.099 63 F CA 1.090 58.704 58.000 -0.644 0.000 1.427 63 F CB -0.705 37.668 39.000 -1.045 0.000 1.079 63 F HN -0.111 nan 8.300 nan 0.000 0.536 64 K N -0.071 120.191 120.400 -0.230 0.000 2.128 64 K HA -0.055 4.265 4.320 0.000 0.000 0.202 64 K C 1.054 177.521 176.600 -0.222 0.000 1.050 64 K CA 1.454 57.628 56.287 -0.188 0.000 0.966 64 K CB 0.124 32.559 32.500 -0.108 0.000 0.759 64 K HN 0.079 nan 8.250 nan 0.000 0.454 65 D N -0.373 119.890 120.400 -0.230 0.000 2.525 65 D HA -0.016 4.624 4.640 0.000 0.000 0.248 65 D C 1.921 178.086 176.300 -0.226 0.000 1.000 65 D CA 0.567 54.451 54.000 -0.193 0.000 0.923 65 D CB 0.329 41.051 40.800 -0.130 0.000 1.101 65 D HN 0.015 nan 8.370 nan 0.000 0.493 66 V N 1.017 120.747 119.914 -0.306 0.000 2.500 66 V HA 0.153 4.273 4.120 0.000 0.000 0.243 66 V C 1.256 177.116 176.094 -0.390 0.000 1.039 66 V CA 1.250 63.376 62.300 -0.289 0.000 1.053 66 V CB -0.023 31.630 31.823 -0.283 0.000 0.695 66 V HN 0.183 nan 8.190 nan 0.000 0.463 67 A N 0.434 122.808 122.820 -0.744 0.000 3.248 67 A HA 0.509 4.829 4.320 0.000 0.000 0.315 67 A C -1.537 175.638 177.584 -0.681 0.000 0.974 67 A CA -0.834 50.683 52.037 -0.868 0.000 0.939 67 A CB 0.215 18.178 19.000 -1.729 0.000 1.061 67 A HN 0.325 nan 8.150 nan 0.000 0.481 68 P HA -0.117 nan 4.420 nan 0.000 0.226 68 P C 1.633 178.789 177.300 -0.240 0.000 1.153 68 P CA 1.406 64.253 63.100 -0.422 0.000 0.777 68 P CB -0.420 30.945 31.700 -0.558 0.000 0.794 69 C N -1.344 117.861 119.300 -0.159 0.000 2.437 69 C HA 0.003 4.463 4.460 0.000 0.000 0.283 69 C C 2.558 177.673 174.990 0.209 0.000 1.424 69 C CA 1.146 60.203 59.018 0.065 0.000 1.782 69 C CB -2.362 25.491 27.740 0.189 0.000 1.833 69 C HN 0.328 nan 8.230 nan 0.000 0.532 70 T N -2.882 111.633 114.554 -0.065 0.000 3.113 70 T HA -0.005 4.345 4.350 0.000 0.000 0.256 70 T C 0.450 175.178 174.700 0.046 0.000 1.131 70 T CA 0.849 62.822 62.100 -0.213 0.000 1.074 70 T CB -0.616 67.633 68.868 -1.032 0.000 0.944 70 T HN 0.502 nan 8.240 nan 0.000 0.516 71 D N 3.006 123.431 120.400 0.042 0.000 2.498 71 D HA 0.283 4.924 4.640 0.000 0.000 0.229 71 D C -0.339 176.072 176.300 0.185 0.000 1.188 71 D CA -0.025 54.034 54.000 0.099 0.000 1.028 71 D CB -0.336 40.447 40.800 -0.029 0.000 1.087 71 D HN 0.591 nan 8.370 nan 0.000 0.510 72 S N 1.781 117.632 115.700 0.253 0.000 2.565 72 S HA 0.471 4.941 4.470 0.000 0.000 0.269 72 S C -2.445 172.256 174.600 0.167 0.000 1.153 72 S CA -1.120 57.208 58.200 0.213 0.000 0.835 72 S CB 1.906 65.279 63.200 0.290 0.000 1.122 72 S HN -0.066 nan 8.310 nan 0.000 0.462 73 P HA -0.043 nan 4.420 nan 0.000 0.218 73 P C 0.756 178.075 177.300 0.032 0.000 1.148 73 P CA 1.335 64.453 63.100 0.030 0.000 0.822 73 P CB 0.013 31.722 31.700 0.015 0.000 0.784 74 E N -2.853 117.405 120.200 0.097 0.000 2.347 74 E HA -0.055 4.295 4.350 0.000 0.000 0.196 74 E C 1.259 177.783 176.600 -0.126 0.000 1.008 74 E CA 0.773 57.190 56.400 0.028 0.000 0.852 74 E CB -0.343 29.488 29.700 0.219 0.000 0.783 74 E HN 0.272 nan 8.360 nan 0.000 0.505 75 F N -1.830 118.075 119.950 -0.075 0.000 2.043 75 F HA 0.106 4.633 4.527 -0.000 0.000 0.236 75 F C 1.564 177.443 175.800 0.130 0.000 1.117 75 F CA -0.360 57.614 58.000 -0.043 0.000 1.263 75 F CB -0.744 38.198 39.000 -0.097 0.000 1.642 75 F HN -0.092 nan 8.300 nan 0.000 0.518 76 Y N 1.555 122.029 120.300 0.290 0.000 2.207 76 Y HA -0.018 4.532 4.550 0.000 0.000 0.287 76 Y C 2.236 178.074 175.900 -0.103 0.000 1.156 76 Y CA 1.771 59.711 58.100 -0.266 0.000 1.182 76 Y CB -1.058 37.055 38.460 -0.579 0.000 0.979 76 Y HN 0.200 nan 8.280 nan 0.000 0.521 77 G N -0.175 108.582 108.800 -0.072 0.000 2.422 77 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 77 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 77 G C 1.804 176.640 174.900 -0.106 0.000 1.146 77 G CA 0.796 45.787 45.100 -0.182 0.000 0.769 77 G HN 0.384 nan 8.290 nan 0.000 0.547 78 K N -0.633 119.750 120.400 -0.029 0.000 2.097 78 K HA 0.022 4.342 4.320 0.000 0.000 0.205 78 K C 2.102 178.727 176.600 0.041 0.000 1.050 78 K CA 0.789 57.060 56.287 -0.026 0.000 0.938 78 K CB -0.262 32.187 32.500 -0.087 0.000 0.718 78 K HN 0.346 nan 8.250 nan 0.000 0.442 79 F N 3.168 123.116 119.950 -0.002 0.000 2.069 79 F HA -0.272 4.255 4.527 0.000 0.000 0.298 79 F C 2.390 178.112 175.800 -0.131 0.000 1.113 79 F CA 1.708 59.718 58.000 0.016 0.000 1.214 79 F CB -0.156 38.977 39.000 0.221 0.000 0.978 79 F HN -0.157 nan 8.300 nan 0.000 0.474 80 K N 0.972 121.292 120.400 -0.134 0.000 2.097 80 K HA -0.237 4.083 4.320 0.000 0.000 0.206 80 K C 1.714 178.142 176.600 -0.286 0.000 1.049 80 K CA 2.135 58.249 56.287 -0.289 0.000 0.933 80 K CB -0.703 31.610 32.500 -0.311 0.000 0.717 80 K HN 0.484 nan 8.250 nan 0.000 0.442 81 E N -0.029 120.046 120.200 -0.208 0.000 2.077 81 E HA -0.127 4.224 4.350 0.000 0.000 0.193 81 E C 2.085 178.581 176.600 -0.174 0.000 0.989 81 E CA 1.288 57.592 56.400 -0.159 0.000 0.800 81 E CB -0.294 29.340 29.700 -0.109 0.000 0.746 81 E HN 0.627 nan 8.360 nan 0.000 0.452 82 G N 0.870 109.542 108.800 -0.214 0.000 2.403 82 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 82 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 82 G C 1.747 176.459 174.900 -0.313 0.000 1.154 82 G CA 0.806 45.780 45.100 -0.210 0.000 0.784 82 G HN 0.302 nan 8.290 nan 0.000 0.538 83 V N 0.036 119.594 119.914 -0.593 0.000 2.667 83 V HA 0.213 4.333 4.120 0.000 0.000 0.252 83 V C 2.745 178.681 176.094 -0.262 0.000 1.065 83 V CA 2.022 63.952 62.300 -0.616 0.000 1.083 83 V CB -0.364 30.799 31.823 -1.100 0.000 0.692 83 V HN 0.360 nan 8.190 nan 0.000 0.468 84 A N 1.279 123.964 122.820 -0.225 0.000 1.897 84 A HA -0.086 4.234 4.320 0.000 0.000 0.215 84 A C 2.565 180.099 177.584 -0.082 0.000 1.181 84 A CA 2.059 54.020 52.037 -0.126 0.000 0.620 84 A CB -0.929 18.001 19.000 -0.116 0.000 0.821 84 A HN 0.972 nan 8.150 nan 0.000 0.443 85 S N -1.743 113.907 115.700 -0.083 0.000 2.453 85 S HA 0.301 4.772 4.470 0.000 0.000 0.231 85 S C 1.590 176.176 174.600 -0.023 0.000 1.005 85 S CA 1.275 59.447 58.200 -0.047 0.000 0.949 85 S CB -0.438 62.735 63.200 -0.044 0.000 0.774 85 S HN 1.942 nan 8.310 nan 0.000 0.510 86 G N 1.664 110.452 108.800 -0.019 0.000 2.159 86 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 86 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 86 G C 0.088 175.008 174.900 0.033 0.000 0.977 86 G CA 0.254 45.368 45.100 0.025 0.000 0.652 86 G HN 0.691 nan 8.290 nan 0.000 0.531 87 N N -0.291 118.419 118.700 0.017 0.000 2.679 87 N HA 0.360 5.100 4.740 0.000 0.000 0.302 87 N C 0.089 175.619 175.510 0.034 0.000 1.941 87 N CA -0.745 52.324 53.050 0.031 0.000 0.875 87 N CB 0.119 38.619 38.487 0.021 0.000 1.278 87 N HN 0.236 nan 8.380 nan 0.000 0.490 88 L N 2.335 123.585 121.223 0.044 0.000 2.477 88 L HA 0.281 4.621 4.340 0.000 0.000 0.272 88 L C -0.638 176.284 176.870 0.087 0.000 1.157 88 L CA 0.571 55.437 54.840 0.043 0.000 0.889 88 L CB 0.100 42.179 42.059 0.033 0.000 1.158 88 L HN 0.377 nan 8.230 nan 0.000 0.473 89 N N 2.700 121.461 118.700 0.103 0.000 3.112 89 N HA 0.244 4.984 4.740 0.000 0.000 0.231 89 N C -1.574 174.044 175.510 0.181 0.000 1.385 89 N CA -0.114 53.028 53.050 0.154 0.000 0.790 89 N CB 0.857 39.425 38.487 0.134 0.000 1.563 89 N HN 0.637 nan 8.380 nan 0.000 0.613 90 T N 2.531 117.236 114.554 0.252 0.000 2.923 90 T HA 0.648 4.998 4.350 0.000 0.000 0.311 90 T C -1.380 173.501 174.700 0.301 0.000 1.183 90 T CA -0.407 61.843 62.100 0.250 0.000 1.020 90 T CB 0.828 69.843 68.868 0.246 0.000 1.165 90 T HN 0.284 nan 8.240 nan 0.000 0.482 91 M N 4.556 124.287 119.600 0.218 0.000 2.395 91 M HA 0.721 5.201 4.480 0.000 0.000 0.307 91 M C -1.407 175.011 176.300 0.196 0.000 1.091 91 M CA -0.758 54.593 55.300 0.085 0.000 0.919 91 M CB 1.962 34.529 32.600 -0.054 0.000 1.662 91 M HN 0.727 nan 8.290 nan 0.000 0.440 92 F N -1.174 118.825 119.950 0.081 0.000 2.741 92 F HA 0.621 5.148 4.527 0.000 0.000 0.311 92 F C -1.093 174.773 175.800 0.110 0.000 1.149 92 F CA -1.183 56.867 58.000 0.083 0.000 0.930 92 F CB 0.966 40.015 39.000 0.081 0.000 1.312 92 F HN 0.434 nan 8.300 nan 0.000 0.450 93 E N 0.525 120.889 120.200 0.273 0.000 2.283 93 E HA 0.501 4.851 4.350 0.000 0.000 0.271 93 E C -1.896 174.955 176.600 0.418 0.000 1.031 93 E CA -0.710 55.807 56.400 0.196 0.000 0.868 93 E CB 2.008 31.776 29.700 0.114 0.000 1.094 93 E HN 0.634 nan 8.360 nan 0.000 0.401 94 Y N -0.514 119.850 120.300 0.106 0.000 2.656 94 Y HA 0.205 4.755 4.550 -0.000 0.000 0.334 94 Y C -1.108 174.801 175.900 0.016 0.000 1.179 94 Y CA -0.535 57.677 58.100 0.187 0.000 1.050 94 Y CB 2.260 40.970 38.460 0.416 0.000 1.308 94 Y HN 0.357 nan 8.280 nan 0.000 0.456 95 T N 4.509 119.039 114.554 -0.041 0.000 2.779 95 T HA 0.496 4.846 4.350 0.000 0.000 0.280 95 T C -1.398 173.515 174.700 0.356 0.000 0.987 95 T CA -0.359 61.768 62.100 0.046 0.000 0.966 95 T CB 0.203 69.064 68.868 -0.012 0.000 0.933 95 T HN 0.217 nan 8.240 nan 0.000 0.442 96 F N 3.768 123.862 119.950 0.241 0.000 2.415 96 F HA 0.411 4.938 4.527 -0.000 0.000 0.348 96 F C 0.936 176.823 175.800 0.145 0.000 1.119 96 F CA -1.849 56.288 58.000 0.229 0.000 1.069 96 F CB 1.359 40.491 39.000 0.220 0.000 1.124 96 F HN 0.616 nan 8.300 nan 0.000 0.472 97 D N 0.513 121.101 120.400 0.313 0.000 2.567 97 D HA 0.002 4.642 4.640 0.000 0.000 0.268 97 D C -0.739 175.666 176.300 0.175 0.000 1.448 97 D CA -0.086 54.032 54.000 0.197 0.000 0.811 97 D CB -1.049 39.844 40.800 0.155 0.000 1.192 97 D HN 0.251 nan 8.370 nan 0.000 0.488 98 Y N 2.793 123.110 120.300 0.027 0.000 2.383 98 Y HA 0.317 4.867 4.550 0.001 0.000 0.344 98 Y C 0.612 176.497 175.900 -0.025 0.000 0.986 98 Y CA -0.083 58.004 58.100 -0.021 0.000 1.175 98 Y CB 0.469 38.883 38.460 -0.078 0.000 1.152 98 Y HN 0.000 nan 8.280 nan 0.000 0.511 99 Q N 5.087 124.568 119.800 -0.532 0.000 2.435 99 Q HA -0.245 4.095 4.340 0.000 0.000 0.312 99 Q C -0.948 174.950 176.000 -0.170 0.000 1.333 99 Q CA 1.261 56.815 55.803 -0.415 0.000 0.883 99 Q CB -1.408 26.960 28.738 -0.616 0.000 1.170 99 Q HN 0.780 nan 8.270 nan 0.000 0.443 100 M N -4.401 115.156 119.600 -0.071 0.000 2.603 100 M HA 0.475 4.955 4.480 0.000 0.000 0.275 100 M C -0.634 175.684 176.300 0.029 0.000 1.226 100 M CA -1.076 54.227 55.300 0.004 0.000 0.870 100 M CB 1.537 34.173 32.600 0.061 0.000 1.716 100 M HN -0.153 nan 8.290 nan 0.000 0.482 101 T N 2.554 117.131 114.554 0.038 0.000 2.902 101 T HA 0.244 4.594 4.350 0.000 0.000 0.301 101 T C -2.473 172.270 174.700 0.073 0.000 1.012 101 T CA -0.133 61.994 62.100 0.044 0.000 1.151 101 T CB -0.349 68.542 68.868 0.037 0.000 0.946 101 T HN 0.416 nan 8.240 nan 0.000 0.542 102 P HA 0.156 nan 4.420 nan 0.000 0.262 102 P C -0.626 176.722 177.300 0.081 0.000 1.199 102 P CA 0.093 63.247 63.100 0.089 0.000 0.763 102 P CB 0.289 32.027 31.700 0.063 0.000 0.790 103 T N 4.152 118.770 114.554 0.106 0.000 2.881 103 T HA 0.229 4.579 4.350 0.000 0.000 0.291 103 T C -0.322 174.391 174.700 0.022 0.000 0.990 103 T CA -0.856 61.288 62.100 0.073 0.000 0.976 103 T CB 1.050 69.984 68.868 0.110 0.000 0.970 103 T HN 0.127 nan 8.240 nan 0.000 0.438 104 K N 3.219 123.614 120.400 -0.009 0.000 2.368 104 K HA 0.481 4.801 4.320 0.000 0.000 0.282 104 K C 0.044 176.586 176.600 -0.097 0.000 1.035 104 K CA -0.094 56.165 56.287 -0.046 0.000 0.973 104 K CB 0.790 33.273 32.500 -0.030 0.000 0.957 104 K HN 0.584 nan 8.250 nan 0.000 0.474 105 V N 0.035 119.852 119.914 -0.162 0.000 3.160 105 V HA 0.586 4.706 4.120 0.000 0.000 0.310 105 V C -0.934 175.066 176.094 -0.157 0.000 1.181 105 V CA -1.243 60.932 62.300 -0.208 0.000 1.047 105 V CB 1.959 33.550 31.823 -0.388 0.000 1.068 105 V HN 0.597 nan 8.190 nan 0.000 0.441 106 K N 1.065 121.356 120.400 -0.181 0.000 2.206 106 K HA 0.780 5.100 4.320 0.000 0.000 0.264 106 K C -1.307 175.260 176.600 -0.055 0.000 0.967 106 K CA -0.451 55.752 56.287 -0.140 0.000 0.844 106 K CB 1.754 34.141 32.500 -0.189 0.000 1.099 106 K HN 0.760 nan 8.250 nan 0.000 0.441 107 V N 4.234 124.049 119.914 -0.165 0.000 2.555 107 V HA 0.339 4.459 4.120 0.000 0.000 0.302 107 V C -0.757 175.248 176.094 -0.149 0.000 1.038 107 V CA -0.796 61.363 62.300 -0.234 0.000 0.887 107 V CB 1.471 32.766 31.823 -0.879 0.000 0.991 107 V HN 0.838 nan 8.190 nan 0.000 0.434 108 H N 5.275 124.321 119.070 -0.041 0.000 2.727 108 H HA 0.587 5.143 4.556 -0.000 0.000 0.330 108 H C -1.176 174.143 175.328 -0.014 0.000 0.986 108 H CA -0.909 55.071 56.048 -0.113 0.000 1.251 108 H CB 1.371 30.913 29.762 -0.367 0.000 1.493 108 H HN 0.574 nan 8.280 nan 0.000 0.515 109 M N 4.558 124.167 119.600 0.015 0.000 2.300 109 M HA 0.260 4.740 4.480 0.000 0.000 0.348 109 M C -0.869 175.380 176.300 -0.086 0.000 1.151 109 M CA -0.478 54.810 55.300 -0.020 0.000 1.046 109 M CB 1.770 34.480 32.600 0.182 0.000 1.647 109 M HN 0.458 nan 8.290 nan 0.000 0.451 110 K N 2.557 122.904 120.400 -0.088 0.000 2.550 110 K HA 0.273 4.593 4.320 0.000 0.000 0.252 110 K C -1.187 175.513 176.600 0.167 0.000 0.943 110 K CA -0.734 55.560 56.287 0.011 0.000 0.806 110 K CB 1.824 34.275 32.500 -0.082 0.000 1.289 110 K HN 0.545 nan 8.250 nan 0.000 0.435 111 K N 2.911 123.415 120.400 0.172 0.000 2.485 111 K HA 0.299 4.619 4.320 0.000 0.000 0.277 111 K C -0.399 176.281 176.600 0.132 0.000 0.990 111 K CA 0.154 56.533 56.287 0.154 0.000 0.994 111 K CB 0.592 33.169 32.500 0.129 0.000 0.906 111 K HN 0.660 nan 8.250 nan 0.000 0.488 112 A N 4.155 126.946 122.820 -0.048 0.000 2.272 112 A HA 0.197 4.517 4.320 0.000 0.000 0.275 112 A C 1.269 178.865 177.584 0.019 0.000 1.096 112 A CA -0.540 51.535 52.037 0.062 0.000 0.822 112 A CB 0.275 19.131 19.000 -0.239 0.000 1.088 112 A HN 0.913 nan 8.150 nan 0.000 0.495 113 L N 0.873 122.151 121.223 0.092 0.000 2.275 113 L HA -0.158 4.182 4.340 0.000 0.000 0.215 113 L C 2.686 179.548 176.870 -0.013 0.000 1.119 113 L CA 1.605 56.471 54.840 0.044 0.000 0.790 113 L CB -0.622 41.481 42.059 0.074 0.000 0.919 113 L HN 0.965 nan 8.230 nan 0.000 0.443 114 S N -0.293 115.372 115.700 -0.057 0.000 2.399 114 S HA -0.102 4.368 4.470 0.000 0.000 0.231 114 S C 1.767 176.309 174.600 -0.097 0.000 1.022 114 S CA 0.916 59.067 58.200 -0.081 0.000 0.983 114 S CB -0.342 62.784 63.200 -0.122 0.000 0.803 114 S HN 0.555 nan 8.310 nan 0.000 0.480 115 G N 1.729 110.442 108.800 -0.146 0.000 2.176 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 115 G C 0.139 174.924 174.900 -0.191 0.000 0.979 115 G CA 0.636 45.654 45.100 -0.136 0.000 0.641 115 G HN 0.832 nan 8.290 nan 0.000 0.530 116 D N -0.837 119.386 120.400 -0.294 0.000 2.525 116 D HA 0.418 5.058 4.640 0.000 0.000 0.231 116 D C 0.644 176.712 176.300 -0.387 0.000 1.216 116 D CA 0.740 54.606 54.000 -0.223 0.000 0.813 116 D CB 0.366 41.109 40.800 -0.094 0.000 1.108 116 D HN 0.898 nan 8.370 nan 0.000 0.524 117 S N -0.764 114.451 115.700 -0.808 0.000 2.564 117 S HA 0.709 5.179 4.470 0.000 0.000 0.274 117 S C -1.630 172.275 174.600 -1.160 0.000 1.124 117 S CA -0.850 56.906 58.200 -0.740 0.000 0.869 117 S CB 1.306 64.239 63.200 -0.445 0.000 1.105 117 S HN 0.106 nan 8.310 nan 0.000 0.472 118 Y N -0.339 119.811 120.300 -0.251 0.000 2.457 118 Y HA 0.597 5.147 4.550 -0.000 0.000 0.343 118 Y C -1.029 174.695 175.900 -0.293 0.000 0.994 118 Y CA -0.881 57.125 58.100 -0.156 0.000 1.031 118 Y CB 1.275 39.792 38.460 0.096 0.000 1.246 118 Y HN 0.783 nan 8.280 nan 0.000 0.449 119 W N 2.149 123.396 121.300 -0.087 0.000 2.438 119 W HA 0.717 5.377 4.660 0.000 0.000 0.324 119 W C -1.068 175.136 176.519 -0.524 0.000 1.119 119 W CA -0.901 56.176 57.345 -0.447 0.000 1.221 119 W CB 1.526 30.424 29.460 -0.937 0.000 1.253 119 W HN 0.128 nan 8.180 nan 0.000 0.555 120 V N 4.524 124.282 119.914 -0.261 0.000 2.378 120 V HA 0.380 4.500 4.120 0.000 0.000 0.288 120 V C -0.703 175.266 176.094 -0.208 0.000 1.016 120 V CA -0.940 61.229 62.300 -0.217 0.000 0.840 120 V CB 0.209 31.951 31.823 -0.134 0.000 0.994 120 V HN 0.235 nan 8.190 nan 0.000 0.431 121 F N 3.750 123.798 119.950 0.164 0.000 2.450 121 F HA 0.790 5.317 4.527 -0.000 0.000 0.332 121 F C 0.107 176.150 175.800 0.405 0.000 1.093 121 F CA -1.086 57.071 58.000 0.262 0.000 1.003 121 F CB 1.967 40.971 39.000 0.008 0.000 1.151 121 F HN 0.162 nan 8.300 nan 0.000 0.474 122 V N 2.619 122.920 119.914 0.645 0.000 2.760 122 V HA 0.577 4.697 4.120 0.000 0.000 0.309 122 V C -0.827 175.368 176.094 0.167 0.000 1.077 122 V CA -1.181 61.350 62.300 0.385 0.000 0.910 122 V CB 2.286 34.333 31.823 0.375 0.000 1.008 122 V HN 0.787 nan 8.190 nan 0.000 0.424 123 K N 2.974 123.262 120.400 -0.187 0.000 2.482 123 K HA 0.762 5.082 4.320 0.000 0.000 0.257 123 K C -0.829 175.646 176.600 -0.207 0.000 0.969 123 K CA -1.155 54.978 56.287 -0.255 0.000 0.842 123 K CB 2.501 34.674 32.500 -0.545 0.000 1.359 123 K HN 0.439 nan 8.250 nan 0.000 0.441 124 R N 0.690 121.116 120.500 -0.123 0.000 2.694 124 R HA 0.257 4.598 4.340 0.000 0.000 0.268 124 R C 0.350 176.574 176.300 -0.126 0.000 1.061 124 R CA -0.415 55.627 56.100 -0.095 0.000 1.133 124 R CB 0.833 31.106 30.300 -0.046 0.000 1.020 124 R HN 0.598 nan 8.270 nan 0.000 0.475 125 V N 0.000 119.855 119.914 -0.098 0.000 2.409 125 V HA 0.000 4.120 4.120 0.000 0.000 0.244 125 V CA 0.000 62.250 62.300 -0.083 0.000 1.235 125 V CB 0.000 31.774 31.823 -0.081 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556