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 3gqp_1_B DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.777 175.800 -0.039 0.000 0.967 2 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 2 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 3 L N 1.384 122.588 121.223 -0.033 0.000 2.418 3 L HA 0.532 4.882 4.340 0.016 0.000 0.265 3 L C 1.001 177.788 176.870 -0.137 0.000 1.143 3 L CA 0.312 55.090 54.840 -0.103 0.000 0.809 3 L CB 1.172 43.183 42.059 -0.079 0.000 1.124 3 L HN 0.322 nan 8.230 nan 0.000 0.456 4 T N -0.077 114.391 114.554 -0.143 0.000 2.881 4 T HA 0.546 4.906 4.350 0.016 0.000 0.278 4 T C 1.041 175.688 174.700 -0.089 0.000 0.982 4 T CA -0.157 61.870 62.100 -0.121 0.000 0.989 4 T CB 1.119 69.914 68.868 -0.122 0.000 1.058 4 T HN 0.652 nan 8.240 nan 0.000 0.529 5 A N -0.016 122.761 122.820 -0.071 0.000 1.898 5 A HA -0.036 4.293 4.320 0.016 0.000 0.216 5 A C 2.253 179.805 177.584 -0.053 0.000 1.181 5 A CA 1.696 53.700 52.037 -0.055 0.000 0.620 5 A CB -1.153 17.822 19.000 -0.043 0.000 0.819 5 A HN 1.033 nan 8.150 nan 0.000 0.442 6 E N -0.205 119.962 120.200 -0.055 0.000 2.160 6 E HA -0.243 4.117 4.350 0.016 0.000 0.195 6 E C 1.832 178.397 176.600 -0.058 0.000 0.991 6 E CA 1.477 57.847 56.400 -0.049 0.000 0.810 6 E CB -0.081 29.590 29.700 -0.048 0.000 0.742 6 E HN 0.770 nan 8.360 nan 0.000 0.466 7 E N 0.229 120.382 120.200 -0.077 0.000 2.033 7 E HA -0.117 4.243 4.350 0.016 0.000 0.189 7 E C 2.072 178.601 176.600 -0.118 0.000 0.979 7 E CA 0.957 57.298 56.400 -0.098 0.000 0.802 7 E CB 0.130 29.763 29.700 -0.112 0.000 0.763 7 E HN 0.155 nan 8.360 nan 0.000 0.449 8 K N 0.180 120.516 120.400 -0.107 0.000 2.113 8 K HA -0.161 4.169 4.320 0.016 0.000 0.208 8 K C 2.184 178.742 176.600 -0.071 0.000 1.047 8 K CA 1.211 57.437 56.287 -0.103 0.000 0.928 8 K CB -0.345 32.109 32.500 -0.076 0.000 0.716 8 K HN 0.161 nan 8.250 nan 0.000 0.446 9 G N 1.819 110.590 108.800 -0.049 0.000 2.433 9 G HA2 -0.222 3.748 3.960 0.016 0.000 0.216 9 G HA3 -0.222 3.748 3.960 0.016 0.000 0.216 9 G C 1.538 176.435 174.900 -0.005 0.000 1.186 9 G CA 0.632 45.719 45.100 -0.021 0.000 0.779 9 G HN 0.087 nan 8.290 nan 0.000 0.543 10 L N 0.084 121.297 121.223 -0.016 0.000 2.012 10 L HA -0.112 4.237 4.340 0.016 0.000 0.210 10 L C 3.013 179.927 176.870 0.073 0.000 1.073 10 L CA 0.667 55.521 54.840 0.022 0.000 0.748 10 L CB -0.730 41.331 42.059 0.003 0.000 0.891 10 L HN 0.098 nan 8.230 nan 0.000 0.431 11 V N 0.195 120.049 119.914 -0.100 0.000 2.223 11 V HA -0.270 3.860 4.120 0.016 0.000 0.244 11 V C 2.258 178.364 176.094 0.020 0.000 1.045 11 V CA 2.089 64.189 62.300 -0.333 0.000 1.000 11 V CB -0.665 30.796 31.823 -0.602 0.000 0.635 11 V HN 0.469 nan 8.190 nan 0.000 0.445 12 N N 0.842 119.545 118.700 0.004 0.000 2.166 12 N HA -0.109 4.641 4.740 0.016 0.000 0.186 12 N C 1.855 177.467 175.510 0.170 0.000 1.019 12 N CA 1.554 54.662 53.050 0.098 0.000 0.856 12 N CB -0.908 37.601 38.487 0.036 0.000 0.993 12 N HN 0.513 nan 8.380 nan 0.000 0.426 13 G N 1.294 110.164 108.800 0.118 0.000 2.459 13 G HA2 -0.224 3.745 3.960 0.016 0.000 0.217 13 G HA3 -0.224 3.745 3.960 0.016 0.000 0.217 13 G C 1.566 176.535 174.900 0.115 0.000 1.183 13 G CA 0.641 45.802 45.100 0.103 0.000 0.776 13 G HN 0.266 nan 8.290 nan 0.000 0.552 14 L N -0.665 120.654 121.223 0.161 0.000 2.093 14 L HA 0.125 4.475 4.340 0.016 0.000 0.208 14 L C 2.391 179.333 176.870 0.121 0.000 1.085 14 L CA 1.288 56.154 54.840 0.044 0.000 0.755 14 L CB -0.365 41.739 42.059 0.075 0.000 0.904 14 L HN 0.482 nan 8.230 nan 0.000 0.435 15 W N 0.108 121.500 121.300 0.154 0.000 2.402 15 W HA -0.095 4.574 4.660 0.015 0.000 0.286 15 W C 1.909 178.491 176.519 0.106 0.000 1.221 15 W CA 1.196 58.639 57.345 0.162 0.000 1.257 15 W CB -0.297 29.287 29.460 0.207 0.000 1.120 15 W HN 0.365 nan 8.180 nan 0.000 0.551 16 G N 0.527 109.457 108.800 0.217 0.000 2.535 16 G HA2 -0.250 3.720 3.960 0.016 0.000 0.218 16 G HA3 -0.250 3.720 3.960 0.016 0.000 0.218 16 G C 1.429 176.355 174.900 0.044 0.000 1.122 16 G CA 0.508 45.678 45.100 0.117 0.000 0.769 16 G HN 0.236 nan 8.290 nan 0.000 0.549 17 K N -0.225 120.198 120.400 0.038 0.000 2.358 17 K HA 0.244 4.573 4.320 0.016 0.000 0.200 17 K C 0.092 176.750 176.600 0.097 0.000 1.030 17 K CA -0.317 56.023 56.287 0.089 0.000 1.097 17 K CB 1.199 33.804 32.500 0.176 0.000 0.862 17 K HN 0.104 nan 8.250 nan 0.000 0.534 18 V N 2.450 122.298 119.914 -0.109 0.000 2.686 18 V HA -0.002 4.128 4.120 0.016 0.000 0.295 18 V C 0.502 176.438 176.094 -0.264 0.000 1.055 18 V CA -0.423 61.713 62.300 -0.273 0.000 1.050 18 V CB 0.986 32.293 31.823 -0.859 0.000 0.984 18 V HN 0.234 nan 8.190 nan 0.000 0.482 19 N N 3.710 122.259 118.700 -0.251 0.000 2.868 19 N HA 0.072 4.821 4.740 0.016 0.000 0.252 19 N C 0.847 176.241 175.510 -0.193 0.000 1.130 19 N CA 0.095 53.038 53.050 -0.179 0.000 1.026 19 N CB 1.152 39.569 38.487 -0.116 0.000 1.335 19 N HN 0.556 nan 8.380 nan 0.000 0.516 20 V N 2.619 122.429 119.914 -0.173 0.000 2.453 20 V HA -0.241 3.889 4.120 0.016 0.000 0.252 20 V C 1.314 177.371 176.094 -0.062 0.000 1.068 20 V CA 1.881 64.114 62.300 -0.111 0.000 1.070 20 V CB -0.071 31.727 31.823 -0.041 0.000 0.664 20 V HN 0.511 nan 8.190 nan 0.000 0.461 21 D N -0.631 119.736 120.400 -0.054 0.000 2.149 21 D HA -0.184 4.465 4.640 0.016 0.000 0.198 21 D C 2.079 178.359 176.300 -0.034 0.000 0.990 21 D CA 1.915 55.894 54.000 -0.034 0.000 0.839 21 D CB 0.145 40.927 40.800 -0.030 0.000 0.948 21 D HN 0.683 nan 8.370 nan 0.000 0.460 22 E N -0.317 119.855 120.200 -0.047 0.000 2.152 22 E HA -0.021 4.338 4.350 0.016 0.000 0.195 22 E C 2.182 178.753 176.600 -0.048 0.000 0.934 22 E CA -0.009 56.379 56.400 -0.020 0.000 0.869 22 E CB 0.466 30.189 29.700 0.038 0.000 0.842 22 E HN -0.112 nan 8.360 nan 0.000 0.472 23 V N 1.054 120.878 119.914 -0.151 0.000 2.469 23 V HA -0.205 3.925 4.120 0.016 0.000 0.251 23 V C 2.251 178.264 176.094 -0.135 0.000 1.064 23 V CA 1.935 64.084 62.300 -0.252 0.000 1.066 23 V CB -0.936 30.612 31.823 -0.459 0.000 0.667 23 V HN 0.429 nan 8.190 nan 0.000 0.461 24 G N 0.363 109.112 108.800 -0.085 0.000 2.434 24 G HA2 -0.124 3.846 3.960 0.016 0.000 0.214 24 G HA3 -0.124 3.846 3.960 0.016 0.000 0.214 24 G C 1.684 176.567 174.900 -0.029 0.000 1.202 24 G CA 0.838 45.920 45.100 -0.031 0.000 0.788 24 G HN 0.558 nan 8.290 nan 0.000 0.539 25 G N 0.378 109.164 108.800 -0.023 0.000 2.503 25 G HA2 -0.216 3.754 3.960 0.016 0.000 0.221 25 G HA3 -0.216 3.754 3.960 0.016 0.000 0.221 25 G C 1.639 176.529 174.900 -0.017 0.000 1.131 25 G CA 1.318 46.410 45.100 -0.015 0.000 0.756 25 G HN 0.528 nan 8.290 nan 0.000 0.572 26 E N 0.128 120.317 120.200 -0.018 0.000 2.047 26 E HA 0.027 4.387 4.350 0.016 0.000 0.191 26 E C 2.984 179.568 176.600 -0.026 0.000 0.987 26 E CA 0.698 57.092 56.400 -0.010 0.000 0.799 26 E CB -0.154 29.565 29.700 0.033 0.000 0.752 26 E HN 0.400 nan 8.360 nan 0.000 0.449 27 A N 1.047 123.844 122.820 -0.039 0.000 1.877 27 A HA -0.171 4.159 4.320 0.016 0.000 0.216 27 A C 2.127 179.703 177.584 -0.013 0.000 1.186 27 A CA 1.066 53.084 52.037 -0.032 0.000 0.620 27 A CB -0.557 18.413 19.000 -0.050 0.000 0.822 27 A HN 0.249 nan 8.150 nan 0.000 0.443 28 L N 0.184 121.394 121.223 -0.022 0.000 2.017 28 L HA 0.008 4.358 4.340 0.016 0.000 0.208 28 L C 2.411 179.252 176.870 -0.049 0.000 1.073 28 L CA 2.379 57.194 54.840 -0.041 0.000 0.745 28 L CB -1.242 40.770 42.059 -0.078 0.000 0.894 28 L HN 0.305 nan 8.230 nan 0.000 0.432 29 G N -0.665 108.114 108.800 -0.036 0.000 2.491 29 G HA2 -0.319 3.651 3.960 0.016 0.000 0.218 29 G HA3 -0.319 3.651 3.960 0.016 0.000 0.218 29 G C 1.797 176.673 174.900 -0.040 0.000 1.180 29 G CA 0.959 46.040 45.100 -0.032 0.000 0.774 29 G HN 0.403 nan 8.290 nan 0.000 0.562 30 R N -0.608 119.867 120.500 -0.041 0.000 2.096 30 R HA 0.005 4.354 4.340 0.016 0.000 0.235 30 R C 2.534 178.808 176.300 -0.044 0.000 1.127 30 R CA 1.061 57.126 56.100 -0.058 0.000 0.968 30 R CB -0.467 29.799 30.300 -0.058 0.000 0.861 30 R HN 0.386 nan 8.270 nan 0.000 0.440 31 L N 1.107 122.340 121.223 0.017 0.000 2.012 31 L HA -0.178 4.171 4.340 0.016 0.000 0.210 31 L C 1.869 178.754 176.870 0.025 0.000 1.073 31 L CA 1.744 56.642 54.840 0.097 0.000 0.748 31 L CB -0.223 41.901 42.059 0.108 0.000 0.891 31 L HN 0.143 nan 8.230 nan 0.000 0.431 32 L N -2.082 119.133 121.223 -0.014 0.000 2.291 32 L HA -0.099 4.251 4.340 0.016 0.000 0.214 32 L C 2.250 179.080 176.870 -0.066 0.000 1.120 32 L CA 0.400 55.227 54.840 -0.021 0.000 0.799 32 L CB -0.642 41.414 42.059 -0.005 0.000 0.925 32 L HN 0.148 nan 8.230 nan 0.000 0.446 33 V N -0.658 119.201 119.914 -0.091 0.000 2.300 33 V HA -0.148 3.981 4.120 0.016 0.000 0.241 33 V C 2.408 178.378 176.094 -0.206 0.000 1.034 33 V CA 1.115 63.345 62.300 -0.117 0.000 1.021 33 V CB 0.054 31.815 31.823 -0.103 0.000 0.662 33 V HN 0.115 nan 8.190 nan 0.000 0.458 34 V N -1.183 118.545 119.914 -0.309 0.000 2.343 34 V HA -0.177 3.953 4.120 0.016 0.000 0.247 34 V C 0.805 176.400 176.094 -0.832 0.000 1.051 34 V CA 1.532 63.476 62.300 -0.594 0.000 1.036 34 V CB -0.635 30.714 31.823 -0.791 0.000 0.654 34 V HN 0.615 nan 8.190 nan 0.000 0.451 35 Y N -0.544 119.531 120.300 -0.374 0.000 2.863 35 Y HA 0.399 4.957 4.550 0.013 0.000 0.348 35 Y C -1.857 173.594 175.900 -0.748 0.000 1.028 35 Y CA -2.862 54.726 58.100 -0.853 0.000 1.213 35 Y CB 0.472 38.287 38.460 -1.074 0.000 1.120 35 Y HN 0.168 nan 8.280 nan 0.000 0.598 36 P HA -0.186 nan 4.420 nan 0.000 0.218 36 P C 1.408 178.729 177.300 0.035 0.000 1.148 36 P CA 1.611 64.659 63.100 -0.087 0.000 0.822 36 P CB -0.021 31.686 31.700 0.011 0.000 0.784 37 W N 0.827 122.218 121.300 0.152 0.000 2.321 37 W HA -0.249 4.418 4.660 0.012 0.000 0.306 37 W C 1.797 178.440 176.519 0.207 0.000 1.217 37 W CA 2.147 59.576 57.345 0.140 0.000 1.257 37 W CB -2.785 26.753 29.460 0.130 0.000 1.145 37 W HN -0.025 nan 8.180 nan 0.000 0.509 38 T N -1.211 113.409 114.554 0.110 0.000 2.822 38 T HA -0.350 4.010 4.350 0.016 0.000 0.270 38 T C 1.592 176.574 174.700 0.470 0.000 1.064 38 T CA 2.008 64.344 62.100 0.393 0.000 1.131 38 T CB -0.854 68.124 68.868 0.183 0.000 0.858 38 T HN 0.554 nan 8.240 nan 0.000 0.483 39 Q N 0.872 120.834 119.800 0.270 0.000 2.197 39 Q HA -0.182 4.168 4.340 0.016 0.000 0.207 39 Q C 2.497 178.595 176.000 0.164 0.000 0.984 39 Q CA 1.790 57.736 55.803 0.238 0.000 0.869 39 Q CB -0.345 28.472 28.738 0.132 0.000 0.906 39 Q HN 0.767 nan 8.270 nan 0.000 0.426 40 R N 0.249 120.787 120.500 0.064 0.000 2.159 40 R HA -0.166 4.183 4.340 0.016 0.000 0.237 40 R C 1.366 177.492 176.300 -0.290 0.000 1.131 40 R CA 1.553 57.571 56.100 -0.137 0.000 0.982 40 R CB -0.295 29.867 30.300 -0.229 0.000 0.868 40 R HN 0.179 nan 8.270 nan 0.000 0.453 41 F N -0.560 119.303 119.950 -0.146 0.000 2.558 41 F HA 0.119 4.656 4.527 0.016 0.000 0.298 41 F C 0.419 175.764 175.800 -0.758 0.000 1.119 41 F CA 0.381 58.110 58.000 -0.452 0.000 1.451 41 F CB 0.246 38.875 39.000 -0.618 0.000 1.091 41 F HN -0.073 nan 8.300 nan 0.000 0.563 42 F N -0.392 119.506 119.950 -0.088 0.000 2.831 42 F HA 0.266 4.802 4.527 0.015 0.000 0.355 42 F C 1.099 176.792 175.800 -0.177 0.000 1.341 42 F CA -0.757 56.995 58.000 -0.414 0.000 1.201 42 F CB -0.393 38.197 39.000 -0.682 0.000 1.058 42 F HN -0.107 nan 8.300 nan 0.000 0.514 43 E N 0.028 120.251 120.200 0.038 0.000 2.208 43 E HA -0.138 4.222 4.350 0.016 0.000 0.193 43 E C 2.223 178.915 176.600 0.154 0.000 0.988 43 E CA 1.288 57.739 56.400 0.085 0.000 0.828 43 E CB 0.072 29.791 29.700 0.033 0.000 0.763 43 E HN 0.389 nan 8.360 nan 0.000 0.478 44 S N -0.056 115.766 115.700 0.203 0.000 2.507 44 S HA -0.072 4.408 4.470 0.016 0.000 0.235 44 S C 1.368 176.229 174.600 0.435 0.000 0.988 44 S CA 0.403 58.773 58.200 0.284 0.000 0.944 44 S CB -0.189 63.185 63.200 0.291 0.000 0.762 44 S HN 0.096 nan 8.310 nan 0.000 0.526 45 F N 2.310 122.332 119.950 0.120 0.000 2.664 45 F HA 0.437 4.974 4.527 0.016 0.000 0.296 45 F C 1.959 177.802 175.800 0.072 0.000 1.125 45 F CA -0.253 57.811 58.000 0.106 0.000 1.444 45 F CB -0.347 38.737 39.000 0.140 0.000 1.114 45 F HN 0.519 nan 8.300 nan 0.000 0.576 46 G N -0.253 108.697 108.800 0.249 0.000 2.545 46 G HA2 -0.204 3.765 3.960 0.016 0.000 0.211 46 G HA3 -0.204 3.765 3.960 0.016 0.000 0.211 46 G C -1.000 173.971 174.900 0.119 0.000 1.167 46 G CA -0.380 44.805 45.100 0.141 0.000 1.151 46 G HN 0.079 nan 8.290 nan 0.000 0.581 47 D N 1.183 121.635 120.400 0.088 0.000 2.358 47 D HA 0.495 5.145 4.640 0.016 0.000 0.258 47 D C 0.638 176.983 176.300 0.075 0.000 1.223 47 D CA -0.065 53.976 54.000 0.068 0.000 0.886 47 D CB 0.821 41.648 40.800 0.046 0.000 1.120 47 D HN 0.284 nan 8.370 nan 0.000 0.482 48 L N 2.966 124.232 121.223 0.071 0.000 3.289 48 L HA 0.112 4.462 4.340 0.016 0.000 0.291 48 L C 1.716 178.611 176.870 0.043 0.000 1.279 48 L CA -0.003 54.875 54.840 0.064 0.000 1.025 48 L CB -0.044 42.066 42.059 0.086 0.000 1.413 48 L HN 0.397 nan 8.230 nan 0.000 0.593 49 S N -2.051 113.670 115.700 0.035 0.000 2.607 49 S HA 0.190 4.670 4.470 0.016 0.000 0.224 49 S C 0.777 175.386 174.600 0.015 0.000 0.969 49 S CA 0.330 58.546 58.200 0.026 0.000 0.927 49 S CB -0.221 62.994 63.200 0.025 0.000 0.772 49 S HN 0.428 nan 8.310 nan 0.000 0.533 50 S N -1.310 114.397 115.700 0.011 0.000 2.611 50 S HA 0.770 5.250 4.470 0.016 0.000 0.268 50 S C 0.677 175.272 174.600 -0.007 0.000 1.156 50 S CA -0.448 57.752 58.200 -0.000 0.000 0.817 50 S CB 0.827 64.026 63.200 -0.001 0.000 1.122 50 S HN 0.353 nan 8.310 nan 0.000 0.466 51 A N 1.238 124.046 122.820 -0.019 0.000 1.865 51 A HA -0.065 4.265 4.320 0.016 0.000 0.217 51 A C 1.649 179.220 177.584 -0.021 0.000 1.191 51 A CA 2.310 54.330 52.037 -0.029 0.000 0.623 51 A CB -1.524 17.450 19.000 -0.042 0.000 0.826 51 A HN 0.876 nan 8.150 nan 0.000 0.444 52 D N 0.188 120.577 120.400 -0.018 0.000 2.126 52 D HA -0.173 4.477 4.640 0.016 0.000 0.190 52 D C 2.239 178.536 176.300 -0.005 0.000 1.001 52 D CA 1.909 55.901 54.000 -0.013 0.000 0.841 52 D CB -0.661 40.132 40.800 -0.011 0.000 0.949 52 D HN 0.445 nan 8.370 nan 0.000 0.446 53 A N 0.565 123.386 122.820 0.002 0.000 1.865 53 A HA -0.184 4.146 4.320 0.016 0.000 0.217 53 A C 2.458 180.053 177.584 0.018 0.000 1.191 53 A CA 1.397 53.441 52.037 0.012 0.000 0.623 53 A CB -0.860 18.151 19.000 0.019 0.000 0.826 53 A HN 0.246 nan 8.150 nan 0.000 0.444 54 I N -0.748 119.831 120.570 0.016 0.000 2.226 54 I HA -0.250 3.929 4.170 0.016 0.000 0.245 54 I C 2.380 178.503 176.117 0.010 0.000 1.100 54 I CA 1.118 62.431 61.300 0.020 0.000 1.374 54 I CB -0.291 37.714 38.000 0.007 0.000 1.057 54 I HN 0.252 nan 8.210 nan 0.000 0.413 55 M N 0.082 119.679 119.600 -0.004 0.000 2.319 55 M HA -0.058 4.432 4.480 0.016 0.000 0.265 55 M C 2.357 178.654 176.300 -0.006 0.000 1.068 55 M CA 1.344 56.637 55.300 -0.011 0.000 1.118 55 M CB -1.336 31.250 32.600 -0.022 0.000 1.395 55 M HN 0.336 nan 8.290 nan 0.000 0.435 56 S N -0.722 114.977 115.700 -0.002 0.000 2.575 56 S HA 0.053 4.533 4.470 0.016 0.000 0.215 56 S C 0.741 175.343 174.600 0.004 0.000 0.966 56 S CA -0.454 57.745 58.200 -0.002 0.000 0.911 56 S CB -0.382 62.816 63.200 -0.003 0.000 0.780 56 S HN 0.396 nan 8.310 nan 0.000 0.514 57 N N 1.838 120.547 118.700 0.014 0.000 2.431 57 N HA 0.230 4.980 4.740 0.016 0.000 0.265 57 N C 1.200 176.711 175.510 0.002 0.000 1.184 57 N CA 0.615 53.678 53.050 0.021 0.000 0.943 57 N CB 1.290 39.812 38.487 0.058 0.000 1.080 57 N HN 0.351 nan 8.380 nan 0.000 0.477 58 A N 5.639 128.448 122.820 -0.018 0.000 1.933 58 A HA -0.149 4.181 4.320 0.016 0.000 0.218 58 A C 2.035 179.568 177.584 -0.085 0.000 1.175 58 A CA 1.134 53.147 52.037 -0.041 0.000 0.628 58 A CB -0.113 18.863 19.000 -0.041 0.000 0.814 58 A HN 0.654 nan 8.150 nan 0.000 0.444 59 K N -0.198 120.114 120.400 -0.146 0.000 2.026 59 K HA -0.062 4.268 4.320 0.016 0.000 0.208 59 K C 2.025 178.468 176.600 -0.261 0.000 1.048 59 K CA 1.339 57.395 56.287 -0.386 0.000 0.929 59 K CB -1.126 30.972 32.500 -0.670 0.000 0.713 59 K HN 0.350 nan 8.250 nan 0.000 0.439 60 V N 2.027 121.958 119.914 0.029 0.000 2.287 60 V HA -0.259 3.871 4.120 0.016 0.000 0.248 60 V C 2.365 178.501 176.094 0.070 0.000 1.053 60 V CA 1.781 64.175 62.300 0.156 0.000 1.027 60 V CB -0.407 31.481 31.823 0.107 0.000 0.646 60 V HN 0.345 nan 8.190 nan 0.000 0.447 61 K N 0.071 120.483 120.400 0.020 0.000 2.063 61 K HA -0.166 4.163 4.320 0.016 0.000 0.208 61 K C 2.295 178.902 176.600 0.012 0.000 1.048 61 K CA 1.601 57.892 56.287 0.006 0.000 0.928 61 K CB -0.420 32.077 32.500 -0.006 0.000 0.713 61 K HN 0.492 nan 8.250 nan 0.000 0.442 62 A N 0.799 123.620 122.820 0.003 0.000 1.872 62 A HA -0.195 4.135 4.320 0.016 0.000 0.214 62 A C 1.963 179.600 177.584 0.089 0.000 1.187 62 A CA 1.670 53.717 52.037 0.017 0.000 0.614 62 A CB -0.728 18.257 19.000 -0.025 0.000 0.826 62 A HN 0.354 nan 8.150 nan 0.000 0.442 63 H N -0.043 119.036 119.070 0.015 0.000 2.421 63 H HA -0.009 4.557 4.556 0.016 0.000 0.298 63 H C 2.065 177.474 175.328 0.135 0.000 1.087 63 H CA 1.459 57.588 56.048 0.135 0.000 1.330 63 H CB -0.541 29.423 29.762 0.338 0.000 1.388 63 H HN 0.337 nan 8.280 nan 0.000 0.526 64 G N 0.132 108.918 108.800 -0.023 0.000 2.422 64 G HA2 -0.226 3.744 3.960 0.016 0.000 0.218 64 G HA3 -0.226 3.744 3.960 0.016 0.000 0.218 64 G C 1.720 176.605 174.900 -0.026 0.000 1.140 64 G CA 0.555 45.611 45.100 -0.073 0.000 0.775 64 G HN 0.370 nan 8.290 nan 0.000 0.545 65 K N 0.271 120.675 120.400 0.008 0.000 2.026 65 K HA -0.050 4.280 4.320 0.016 0.000 0.208 65 K C 2.571 179.211 176.600 0.067 0.000 1.048 65 K CA 1.310 57.619 56.287 0.037 0.000 0.929 65 K CB -0.121 32.401 32.500 0.036 0.000 0.713 65 K HN 0.167 nan 8.250 nan 0.000 0.439 66 K N 0.318 120.758 120.400 0.067 0.000 2.063 66 K HA -0.129 4.201 4.320 0.016 0.000 0.208 66 K C 1.953 178.614 176.600 0.102 0.000 1.048 66 K CA 1.323 57.671 56.287 0.102 0.000 0.928 66 K CB -0.074 32.532 32.500 0.175 0.000 0.713 66 K HN -0.050 nan 8.250 nan 0.000 0.442 67 V N 1.235 121.161 119.914 0.020 0.000 2.407 67 V HA -0.217 3.913 4.120 0.016 0.000 0.248 67 V C 2.074 178.369 176.094 0.336 0.000 1.055 67 V CA 1.362 63.735 62.300 0.122 0.000 1.049 67 V CB -0.318 31.528 31.823 0.039 0.000 0.662 67 V HN 0.255 nan 8.190 nan 0.000 0.455 68 L N 0.270 121.661 121.223 0.280 0.000 2.179 68 L HA 0.019 4.369 4.340 0.016 0.000 0.208 68 L C 2.159 179.292 176.870 0.439 0.000 1.096 68 L CA 1.544 56.624 54.840 0.400 0.000 0.779 68 L CB -0.735 41.454 42.059 0.217 0.000 0.922 68 L HN 0.246 nan 8.230 nan 0.000 0.443 69 N N -0.535 118.331 118.700 0.276 0.000 2.149 69 N HA -0.184 4.566 4.740 0.016 0.000 0.188 69 N C 2.051 177.678 175.510 0.195 0.000 1.019 69 N CA 1.529 54.715 53.050 0.226 0.000 0.857 69 N CB -0.300 38.272 38.487 0.142 0.000 0.997 69 N HN 0.583 nan 8.380 nan 0.000 0.426 70 S N -0.609 115.203 115.700 0.187 0.000 2.414 70 S HA 0.016 4.495 4.470 0.016 0.000 0.227 70 S C 1.961 176.648 174.600 0.146 0.000 1.022 70 S CA 0.271 58.529 58.200 0.097 0.000 0.958 70 S CB -0.547 62.722 63.200 0.114 0.000 0.797 70 S HN 0.147 nan 8.310 nan 0.000 0.493 71 F N 2.569 122.647 119.950 0.214 0.000 2.146 71 F HA 0.024 4.561 4.527 0.016 0.000 0.298 71 F C 2.948 178.696 175.800 -0.086 0.000 1.096 71 F CA 1.312 59.377 58.000 0.109 0.000 1.275 71 F CB -0.743 38.329 39.000 0.121 0.000 1.008 71 F HN 0.187 nan 8.300 nan 0.000 0.480 72 S N -0.108 115.753 115.700 0.269 0.000 2.370 72 S HA -0.214 4.266 4.470 0.016 0.000 0.226 72 S C 1.618 176.231 174.600 0.021 0.000 1.033 72 S CA 1.611 59.909 58.200 0.163 0.000 1.011 72 S CB -0.420 63.017 63.200 0.396 0.000 0.852 72 S HN 0.360 nan 8.310 nan 0.000 0.457 73 D N 1.105 121.512 120.400 0.011 0.000 2.144 73 D HA -0.043 4.606 4.640 0.016 0.000 0.199 73 D C 2.140 178.353 176.300 -0.145 0.000 0.984 73 D CA 1.200 55.138 54.000 -0.103 0.000 0.834 73 D CB -0.907 39.769 40.800 -0.205 0.000 0.955 73 D HN 0.462 nan 8.370 nan 0.000 0.465 74 G N 0.922 109.690 108.800 -0.054 0.000 2.446 74 G HA2 -0.219 3.750 3.960 0.016 0.000 0.217 74 G HA3 -0.219 3.750 3.960 0.016 0.000 0.217 74 G C 1.792 176.674 174.900 -0.029 0.000 1.168 74 G CA 0.412 45.573 45.100 0.101 0.000 0.771 74 G HN 0.252 nan 8.290 nan 0.000 0.551 75 L N 0.310 121.456 121.223 -0.128 0.000 2.017 75 L HA -0.095 4.255 4.340 0.016 0.000 0.208 75 L C 2.977 179.781 176.870 -0.110 0.000 1.073 75 L CA 1.323 56.052 54.840 -0.185 0.000 0.745 75 L CB -0.299 41.544 42.059 -0.361 0.000 0.894 75 L HN 0.117 nan 8.230 nan 0.000 0.432 76 K N -0.158 120.192 120.400 -0.083 0.000 2.209 76 K HA -0.084 4.246 4.320 0.016 0.000 0.204 76 K C 0.744 177.310 176.600 -0.056 0.000 1.048 76 K CA 0.968 57.223 56.287 -0.053 0.000 0.940 76 K CB -0.437 32.041 32.500 -0.036 0.000 0.729 76 K HN 0.404 nan 8.250 nan 0.000 0.451 77 N N 1.079 119.738 118.700 -0.068 0.000 2.535 77 N HA 0.099 4.849 4.740 0.016 0.000 0.294 77 N C 0.628 176.116 175.510 -0.036 0.000 1.408 77 N CA -0.094 52.920 53.050 -0.061 0.000 0.927 77 N CB 0.588 39.017 38.487 -0.096 0.000 1.276 77 N HN -0.008 nan 8.380 nan 0.000 0.505 78 I N 0.627 121.174 120.570 -0.038 0.000 2.756 78 I HA -0.138 4.042 4.170 0.016 0.000 0.262 78 I C 0.997 177.108 176.117 -0.010 0.000 1.225 78 I CA 1.260 62.542 61.300 -0.029 0.000 1.472 78 I CB -0.071 37.893 38.000 -0.061 0.000 1.094 78 I HN 0.062 nan 8.210 nan 0.000 0.454 79 D N -0.074 120.319 120.400 -0.012 0.000 2.339 79 D HA -0.032 4.618 4.640 0.016 0.000 0.217 79 D C 0.332 176.630 176.300 -0.005 0.000 1.050 79 D CA 0.593 54.594 54.000 0.001 0.000 0.856 79 D CB 0.425 41.224 40.800 -0.001 0.000 0.922 79 D HN 0.223 nan 8.370 nan 0.000 0.518 80 D N 0.034 120.426 120.400 -0.014 0.000 3.060 80 D HA 0.119 4.768 4.640 0.016 0.000 0.326 80 D C 1.322 177.615 176.300 -0.013 0.000 1.253 80 D CA -0.147 53.839 54.000 -0.024 0.000 0.737 80 D CB -0.047 40.733 40.800 -0.033 0.000 1.260 80 D HN -0.091 nan 8.370 nan 0.000 0.542 81 L N 0.338 121.569 121.223 0.015 0.000 2.017 81 L HA -0.077 4.273 4.340 0.016 0.000 0.208 81 L C 2.342 179.273 176.870 0.102 0.000 1.073 81 L CA 0.978 55.879 54.840 0.102 0.000 0.745 81 L CB -0.189 41.920 42.059 0.083 0.000 0.894 81 L HN 0.109 nan 8.230 nan 0.000 0.432 82 K N -0.010 120.379 120.400 -0.018 0.000 2.089 82 K HA -0.194 4.135 4.320 0.016 0.000 0.210 82 K C 2.051 178.636 176.600 -0.023 0.000 1.048 82 K CA 1.519 57.757 56.287 -0.083 0.000 0.926 82 K CB -0.480 31.842 32.500 -0.298 0.000 0.714 82 K HN 0.455 nan 8.250 nan 0.000 0.448 83 G N 0.294 109.074 108.800 -0.034 0.000 2.394 83 G HA2 -0.206 3.763 3.960 0.016 0.000 0.214 83 G HA3 -0.206 3.763 3.960 0.016 0.000 0.214 83 G C 1.565 176.433 174.900 -0.053 0.000 1.176 83 G CA 0.768 45.847 45.100 -0.035 0.000 0.786 83 G HN 0.368 nan 8.290 nan 0.000 0.533 84 A N 0.019 122.785 122.820 -0.090 0.000 1.933 84 A HA 0.173 4.503 4.320 0.016 0.000 0.218 84 A C 1.848 179.214 177.584 -0.365 0.000 1.175 84 A CA 1.029 52.919 52.037 -0.244 0.000 0.628 84 A CB -0.391 18.414 19.000 -0.325 0.000 0.814 84 A HN 0.312 nan 8.150 nan 0.000 0.444 85 F N -0.918 118.979 119.950 -0.088 0.000 2.664 85 F HA 0.389 4.927 4.527 0.018 0.000 0.303 85 F C 2.178 177.950 175.800 -0.047 0.000 1.092 85 F CA -0.110 57.830 58.000 -0.100 0.000 1.305 85 F CB -0.075 38.827 39.000 -0.162 0.000 1.054 85 F HN 0.240 nan 8.300 nan 0.000 0.565 86 A N 0.534 123.411 122.820 0.096 0.000 1.865 86 A HA -0.185 4.145 4.320 0.016 0.000 0.217 86 A C 2.449 180.089 177.584 0.094 0.000 1.191 86 A CA 1.539 53.636 52.037 0.099 0.000 0.623 86 A CB -0.282 18.753 19.000 0.059 0.000 0.826 86 A HN 0.117 nan 8.150 nan 0.000 0.444 87 K N -0.138 120.295 120.400 0.054 0.000 2.057 87 K HA -0.040 4.289 4.320 0.016 0.000 0.207 87 K C 1.909 178.567 176.600 0.095 0.000 1.049 87 K CA 1.190 57.510 56.287 0.054 0.000 0.931 87 K CB -0.730 31.783 32.500 0.022 0.000 0.714 87 K HN 0.528 nan 8.250 nan 0.000 0.440 88 L N 1.115 122.413 121.223 0.124 0.000 2.201 88 L HA -0.102 4.248 4.340 0.016 0.000 0.212 88 L C 2.718 179.742 176.870 0.257 0.000 1.105 88 L CA 0.609 55.579 54.840 0.216 0.000 0.775 88 L CB -0.321 41.871 42.059 0.222 0.000 0.913 88 L HN 0.172 nan 8.230 nan 0.000 0.440 89 S N -0.155 115.657 115.700 0.187 0.000 2.345 89 S HA -0.245 4.235 4.470 0.016 0.000 0.220 89 S C 1.943 176.653 174.600 0.182 0.000 1.031 89 S CA 1.527 59.863 58.200 0.226 0.000 0.996 89 S CB -0.072 63.274 63.200 0.244 0.000 0.882 89 S HN 0.420 nan 8.310 nan 0.000 0.445 90 E N -0.059 120.212 120.200 0.118 0.000 2.085 90 E HA -0.195 4.165 4.350 0.016 0.000 0.194 90 E C 2.077 178.681 176.600 0.007 0.000 0.994 90 E CA 1.359 57.787 56.400 0.046 0.000 0.801 90 E CB -0.225 29.512 29.700 0.061 0.000 0.743 90 E HN 0.448 nan 8.360 nan 0.000 0.453 91 L N 0.389 121.649 121.223 0.063 0.000 1.994 91 L HA -0.193 4.157 4.340 0.016 0.000 0.208 91 L C 2.021 178.846 176.870 -0.075 0.000 1.071 91 L CA 2.124 56.962 54.840 -0.004 0.000 0.745 91 L CB -0.555 41.516 42.059 0.019 0.000 0.892 91 L HN 0.160 nan 8.230 nan 0.000 0.431 92 H N -1.840 117.236 119.070 0.010 0.000 2.387 92 H HA -0.189 4.377 4.556 0.016 0.000 0.299 92 H C 2.386 177.682 175.328 -0.053 0.000 1.099 92 H CA 1.827 57.925 56.048 0.083 0.000 1.315 92 H CB -0.768 29.191 29.762 0.329 0.000 1.380 92 H HN 0.567 nan 8.280 nan 0.000 0.513 93 C N 0.625 119.741 119.300 -0.306 0.000 2.610 93 C HA -0.117 4.353 4.460 0.016 0.000 0.285 93 C C 2.175 176.941 174.990 -0.374 0.000 1.267 93 C CA 1.320 59.868 59.018 -0.783 0.000 1.716 93 C CB -0.552 26.405 27.740 -1.306 0.000 2.117 93 C HN 0.563 nan 8.230 nan 0.000 0.481 94 D N 0.051 120.284 120.400 -0.278 0.000 2.269 94 D HA -0.027 4.623 4.640 0.016 0.000 0.208 94 D C 2.180 178.326 176.300 -0.256 0.000 0.963 94 D CA 0.987 54.891 54.000 -0.161 0.000 0.864 94 D CB -0.236 40.538 40.800 -0.044 0.000 0.936 94 D HN 0.546 nan 8.370 nan 0.000 0.505 95 K N -0.430 119.754 120.400 -0.360 0.000 2.367 95 K HA 0.259 4.589 4.320 0.016 0.000 0.198 95 K C 1.969 178.235 176.600 -0.556 0.000 1.132 95 K CA 0.151 56.222 56.287 -0.360 0.000 0.941 95 K CB 0.552 32.941 32.500 -0.186 0.000 1.052 95 K HN 0.151 nan 8.250 nan 0.000 0.507 96 L N 0.199 121.127 121.223 -0.493 0.000 2.515 96 L HA 0.173 4.523 4.340 0.016 0.000 0.223 96 L C -0.235 176.577 176.870 -0.096 0.000 1.079 96 L CA 0.047 54.718 54.840 -0.280 0.000 0.857 96 L CB -0.323 41.585 42.059 -0.253 0.000 1.050 96 L HN 0.246 nan 8.230 nan 0.000 0.476 97 H N -0.958 118.177 119.070 0.109 0.000 2.826 97 H HA -0.097 4.469 4.556 0.016 0.000 0.306 97 H C -0.297 175.208 175.328 0.294 0.000 1.235 97 H CA 0.179 56.329 56.048 0.169 0.000 1.150 97 H CB -2.228 27.615 29.762 0.136 0.000 1.409 97 H HN 0.091 nan 8.280 nan 0.000 0.420 98 V N 1.291 121.361 119.914 0.260 0.000 2.432 98 V HA 0.037 4.167 4.120 0.016 0.000 0.271 98 V C 1.147 177.268 176.094 0.045 0.000 1.046 98 V CA -0.515 61.796 62.300 0.017 0.000 0.945 98 V CB 1.699 33.451 31.823 -0.118 0.000 0.992 98 V HN 0.263 nan 8.190 nan 0.000 0.471 99 D N 7.542 127.925 120.400 -0.029 0.000 2.472 99 D HA 0.049 4.699 4.640 0.016 0.000 0.248 99 D C -1.453 174.483 176.300 -0.606 0.000 1.174 99 D CA -1.558 52.326 54.000 -0.193 0.000 0.883 99 D CB 1.720 42.461 40.800 -0.099 0.000 1.149 99 D HN 0.255 nan 8.370 nan 0.000 0.488 100 P HA -0.131 nan 4.420 nan 0.000 0.223 100 P C 1.031 177.808 177.300 -0.871 0.000 1.144 100 P CA 0.593 62.825 63.100 -1.446 0.000 0.783 100 P CB 0.328 31.461 31.700 -0.945 0.000 0.771 101 E N -0.183 119.729 120.200 -0.480 0.000 2.147 101 E HA -0.199 4.161 4.350 0.016 0.000 0.199 101 E C 1.654 178.137 176.600 -0.196 0.000 1.005 101 E CA 1.024 57.270 56.400 -0.257 0.000 0.810 101 E CB -0.882 28.713 29.700 -0.174 0.000 0.736 101 E HN 0.384 nan 8.360 nan 0.000 0.460 102 N N 0.091 118.650 118.700 -0.236 0.000 2.309 102 N HA -0.114 4.636 4.740 0.016 0.000 0.182 102 N C 1.682 177.192 175.510 -0.000 0.000 1.018 102 N CA 0.577 53.576 53.050 -0.085 0.000 0.876 102 N CB -0.298 38.175 38.487 -0.024 0.000 0.972 102 N HN 0.148 nan 8.380 nan 0.000 0.434 103 F N 1.867 121.779 119.950 -0.063 0.000 2.161 103 F HA -0.078 4.459 4.527 0.016 0.000 0.300 103 F C 2.359 178.143 175.800 -0.028 0.000 1.089 103 F CA 0.702 58.663 58.000 -0.065 0.000 1.282 103 F CB -0.801 38.120 39.000 -0.133 0.000 1.010 103 F HN -0.005 nan 8.300 nan 0.000 0.485 104 R N 0.079 120.654 120.500 0.123 0.000 2.092 104 R HA -0.100 4.249 4.340 0.016 0.000 0.231 104 R C 2.267 178.594 176.300 0.045 0.000 1.119 104 R CA 1.062 57.206 56.100 0.074 0.000 0.970 104 R CB -0.650 29.666 30.300 0.025 0.000 0.864 104 R HN 0.307 nan 8.270 nan 0.000 0.440 105 L N 0.319 121.529 121.223 -0.021 0.000 2.046 105 L HA -0.196 4.154 4.340 0.016 0.000 0.208 105 L C 2.343 179.213 176.870 0.001 0.000 1.077 105 L CA 0.825 55.584 54.840 -0.135 0.000 0.747 105 L CB -0.408 41.411 42.059 -0.400 0.000 0.896 105 L HN 0.197 nan 8.230 nan 0.000 0.432 106 L N 0.187 121.458 121.223 0.080 0.000 2.109 106 L HA -0.009 4.341 4.340 0.016 0.000 0.207 106 L C 2.337 179.286 176.870 0.132 0.000 1.086 106 L CA 1.885 56.807 54.840 0.136 0.000 0.760 106 L CB -1.070 41.109 42.059 0.200 0.000 0.910 106 L HN 0.113 nan 8.230 nan 0.000 0.437 107 G N -0.589 108.309 108.800 0.164 0.000 2.442 107 G HA2 -0.300 3.670 3.960 0.016 0.000 0.219 107 G HA3 -0.300 3.670 3.960 0.016 0.000 0.219 107 G C 1.417 176.370 174.900 0.088 0.000 1.141 107 G CA 0.813 45.999 45.100 0.145 0.000 0.763 107 G HN 0.450 nan 8.290 nan 0.000 0.554 108 N N 0.055 118.812 118.700 0.095 0.000 2.354 108 N HA -0.025 4.724 4.740 0.016 0.000 0.179 108 N C 2.219 177.784 175.510 0.092 0.000 1.021 108 N CA 0.482 53.593 53.050 0.102 0.000 0.887 108 N CB -0.018 38.536 38.487 0.111 0.000 0.974 108 N HN 0.194 nan 8.380 nan 0.000 0.437 109 V N 1.197 121.167 119.914 0.093 0.000 2.379 109 V HA -0.125 4.005 4.120 0.016 0.000 0.245 109 V C 2.291 178.384 176.094 -0.002 0.000 1.044 109 V CA 0.774 63.117 62.300 0.072 0.000 1.036 109 V CB -0.382 31.505 31.823 0.107 0.000 0.664 109 V HN 0.167 nan 8.190 nan 0.000 0.453 110 L N 0.051 121.251 121.223 -0.038 0.000 2.012 110 L HA -0.149 4.201 4.340 0.016 0.000 0.210 110 L C 2.395 179.194 176.870 -0.118 0.000 1.073 110 L CA 1.955 56.721 54.840 -0.123 0.000 0.748 110 L CB -0.696 41.199 42.059 -0.273 0.000 0.891 110 L HN 0.130 nan 8.230 nan 0.000 0.431 111 V N -0.938 118.950 119.914 -0.042 0.000 2.252 111 V HA -0.414 3.716 4.120 0.016 0.000 0.249 111 V C 2.673 178.688 176.094 -0.130 0.000 1.056 111 V CA 2.080 64.369 62.300 -0.018 0.000 1.022 111 V CB -0.853 31.072 31.823 0.170 0.000 0.641 111 V HN 0.675 nan 8.190 nan 0.000 0.445 112 C N -0.801 118.475 119.300 -0.040 0.000 2.413 112 C HA -0.132 4.338 4.460 0.016 0.000 0.276 112 C C 2.732 177.679 174.990 -0.072 0.000 1.248 112 C CA 0.989 59.983 59.018 -0.039 0.000 1.742 112 C CB -0.969 26.768 27.740 -0.006 0.000 2.017 112 C HN 0.456 nan 8.230 nan 0.000 0.481 113 V N 0.982 120.849 119.914 -0.078 0.000 2.343 113 V HA -0.219 3.911 4.120 0.016 0.000 0.247 113 V C 2.356 178.396 176.094 -0.090 0.000 1.051 113 V CA 1.840 64.122 62.300 -0.029 0.000 1.036 113 V CB -0.644 31.138 31.823 -0.068 0.000 0.654 113 V HN 0.559 nan 8.190 nan 0.000 0.451 114 L N 0.123 121.172 121.223 -0.291 0.000 2.042 114 L HA -0.196 4.154 4.340 0.016 0.000 0.210 114 L C 2.727 179.237 176.870 -0.600 0.000 1.076 114 L CA 1.659 56.222 54.840 -0.461 0.000 0.749 114 L CB -0.844 40.744 42.059 -0.785 0.000 0.893 114 L HN 0.379 nan 8.230 nan 0.000 0.432 115 A N -1.169 121.227 122.820 -0.706 0.000 1.898 115 A HA -0.262 4.068 4.320 0.016 0.000 0.216 115 A C 2.274 179.820 177.584 -0.063 0.000 1.181 115 A CA 1.545 53.362 52.037 -0.366 0.000 0.620 115 A CB -0.892 18.065 19.000 -0.072 0.000 0.819 115 A HN 0.505 nan 8.150 nan 0.000 0.442 116 H N -1.773 117.220 119.070 -0.128 0.000 2.389 116 H HA -0.144 4.422 4.556 0.016 0.000 0.299 116 H C 2.030 177.253 175.328 -0.175 0.000 1.081 116 H CA 1.851 57.834 56.048 -0.110 0.000 1.345 116 H CB 0.069 29.778 29.762 -0.088 0.000 1.393 116 H HN 0.654 nan 8.280 nan 0.000 0.520 117 H N -1.045 117.801 119.070 -0.372 0.000 2.363 117 H HA -0.050 4.515 4.556 0.015 0.000 0.301 117 H C 1.106 176.028 175.328 -0.678 0.000 1.074 117 H CA 1.789 57.462 56.048 -0.624 0.000 1.354 117 H CB 0.044 29.317 29.762 -0.814 0.000 1.397 117 H HN 0.278 nan 8.280 nan 0.000 0.516 118 F N -0.715 119.180 119.950 -0.093 0.000 2.678 118 F HA 0.257 4.793 4.527 0.015 0.000 0.305 118 F C 1.903 177.679 175.800 -0.040 0.000 1.090 118 F CA 0.363 58.331 58.000 -0.053 0.000 1.272 118 F CB 0.067 39.062 39.000 -0.009 0.000 1.060 118 F HN 0.259 nan 8.300 nan 0.000 0.576 119 G N 1.290 110.103 108.800 0.021 0.000 2.684 119 G HA2 -0.425 3.545 3.960 0.016 0.000 0.342 119 G HA3 -0.425 3.545 3.960 0.016 0.000 0.342 119 G C 0.973 175.944 174.900 0.118 0.000 1.316 119 G CA 1.137 46.200 45.100 -0.062 0.000 0.994 119 G HN 0.536 nan 8.290 nan 0.000 0.541 120 H N 0.745 119.885 119.070 0.116 0.000 2.545 120 H HA 0.044 4.610 4.556 0.016 0.000 0.282 120 H C 1.968 177.370 175.328 0.123 0.000 1.020 120 H CA 0.497 56.611 56.048 0.110 0.000 1.243 120 H CB 0.129 29.932 29.762 0.068 0.000 1.377 120 H HN 0.343 nan 8.280 nan 0.000 0.581 121 D N 0.624 121.173 120.400 0.248 0.000 2.219 121 D HA -0.131 4.519 4.640 0.016 0.000 0.205 121 D C 0.369 176.796 176.300 0.212 0.000 0.970 121 D CA 0.642 54.762 54.000 0.200 0.000 0.851 121 D CB -0.225 40.696 40.800 0.202 0.000 0.943 121 D HN 0.241 nan 8.370 nan 0.000 0.488 122 F N 2.509 122.514 119.950 0.092 0.000 2.678 122 F HA 0.087 4.622 4.527 0.014 0.000 0.358 122 F C 0.182 176.023 175.800 0.070 0.000 1.256 122 F CA -0.887 57.143 58.000 0.050 0.000 1.278 122 F CB -1.185 37.857 39.000 0.069 0.000 1.681 122 F HN -0.295 nan 8.300 nan 0.000 0.661 123 N N 4.453 123.120 118.700 -0.055 0.000 2.236 123 N HA -0.101 4.648 4.740 0.016 0.000 0.238 123 N C -1.528 173.868 175.510 -0.190 0.000 1.244 123 N CA -0.228 52.770 53.050 -0.087 0.000 0.848 123 N CB 0.102 38.540 38.487 -0.082 0.000 1.094 123 N HN 0.197 nan 8.380 nan 0.000 0.448 124 P HA -0.202 nan 4.420 nan 0.000 0.216 124 P C 0.840 178.068 177.300 -0.120 0.000 1.150 124 P CA 1.369 64.410 63.100 -0.097 0.000 0.843 124 P CB 0.199 31.873 31.700 -0.042 0.000 0.787 125 Q N -0.825 118.913 119.800 -0.104 0.000 2.079 125 Q HA -0.065 4.284 4.340 0.016 0.000 0.200 125 Q C 2.165 178.099 176.000 -0.111 0.000 0.974 125 Q CA 1.299 57.050 55.803 -0.086 0.000 0.840 125 Q CB -1.097 27.606 28.738 -0.059 0.000 0.898 125 Q HN 0.201 nan 8.270 nan 0.000 0.430 126 V N 1.626 121.437 119.914 -0.171 0.000 2.307 126 V HA -0.266 3.864 4.120 0.016 0.000 0.245 126 V C 2.538 178.458 176.094 -0.290 0.000 1.045 126 V CA 1.933 64.136 62.300 -0.163 0.000 1.024 126 V CB -0.759 30.943 31.823 -0.201 0.000 0.651 126 V HN 0.383 nan 8.190 nan 0.000 0.449 127 Q N 0.279 119.616 119.800 -0.772 0.000 2.045 127 Q HA -0.297 4.053 4.340 0.016 0.000 0.206 127 Q C 2.262 178.213 176.000 -0.082 0.000 0.991 127 Q CA 2.528 57.971 55.803 -0.600 0.000 0.851 127 Q CB -0.344 28.129 28.738 -0.441 0.000 0.911 127 Q HN 0.618 nan 8.270 nan 0.000 0.418 128 A N 0.380 123.154 122.820 -0.077 0.000 1.972 128 A HA -0.111 4.219 4.320 0.016 0.000 0.219 128 A C 2.182 179.771 177.584 0.007 0.000 1.169 128 A CA 1.738 53.767 52.037 -0.013 0.000 0.635 128 A CB -0.748 18.235 19.000 -0.027 0.000 0.810 128 A HN 0.580 nan 8.150 nan 0.000 0.446 129 A N -1.660 121.157 122.820 -0.006 0.000 1.930 129 A HA 0.143 4.473 4.320 0.016 0.000 0.215 129 A C 1.879 179.426 177.584 -0.063 0.000 1.176 129 A CA 1.128 53.134 52.037 -0.052 0.000 0.632 129 A CB -0.566 18.378 19.000 -0.093 0.000 0.819 129 A HN 0.449 nan 8.150 nan 0.000 0.445 130 F N 0.057 120.011 119.950 0.008 0.000 2.367 130 F HA -0.090 4.446 4.527 0.015 0.000 0.298 130 F C 2.650 178.501 175.800 0.084 0.000 1.094 130 F CA 1.145 59.194 58.000 0.082 0.000 1.409 130 F CB 0.072 39.200 39.000 0.214 0.000 1.064 130 F HN 0.175 nan 8.300 nan 0.000 0.528 131 Q N 0.674 120.610 119.800 0.226 0.000 2.084 131 Q HA -0.190 4.160 4.340 0.016 0.000 0.202 131 Q C 2.127 178.186 176.000 0.098 0.000 0.978 131 Q CA 1.346 57.241 55.803 0.153 0.000 0.844 131 Q CB -0.409 28.396 28.738 0.112 0.000 0.898 131 Q HN 0.431 nan 8.270 nan 0.000 0.426 132 K N 0.001 120.434 120.400 0.055 0.000 2.026 132 K HA -0.093 4.237 4.320 0.016 0.000 0.208 132 K C 2.256 178.863 176.600 0.013 0.000 1.048 132 K CA 1.250 57.550 56.287 0.023 0.000 0.929 132 K CB -0.200 32.293 32.500 -0.012 0.000 0.713 132 K HN -0.006 nan 8.250 nan 0.000 0.439 133 V N 1.682 121.585 119.914 -0.019 0.000 2.231 133 V HA -0.278 3.852 4.120 0.016 0.000 0.248 133 V C 2.493 178.626 176.094 0.066 0.000 1.054 133 V CA 2.228 64.516 62.300 -0.020 0.000 1.015 133 V CB -0.777 30.979 31.823 -0.111 0.000 0.638 133 V HN 0.300 nan 8.190 nan 0.000 0.444 134 V N -0.471 119.528 119.914 0.142 0.000 2.407 134 V HA -0.155 3.974 4.120 0.016 0.000 0.248 134 V C 2.446 178.602 176.094 0.103 0.000 1.055 134 V CA 2.061 64.481 62.300 0.200 0.000 1.049 134 V CB -1.294 30.654 31.823 0.209 0.000 0.662 134 V HN 0.412 nan 8.190 nan 0.000 0.455 135 A N 1.321 124.184 122.820 0.072 0.000 1.877 135 A HA 0.050 4.380 4.320 0.016 0.000 0.216 135 A C 2.459 180.043 177.584 0.001 0.000 1.186 135 A CA 2.056 54.117 52.037 0.040 0.000 0.620 135 A CB -1.640 17.388 19.000 0.046 0.000 0.822 135 A HN 0.768 nan 8.150 nan 0.000 0.443 136 G N -0.493 108.303 108.800 -0.006 0.000 2.476 136 G HA2 -0.175 3.795 3.960 0.016 0.000 0.218 136 G HA3 -0.175 3.795 3.960 0.016 0.000 0.218 136 G C 1.525 176.347 174.900 -0.131 0.000 1.164 136 G CA 1.417 46.493 45.100 -0.040 0.000 0.768 136 G HN 0.337 nan 8.290 nan 0.000 0.560 137 V N 1.453 121.245 119.914 -0.204 0.000 2.307 137 V HA -0.082 4.048 4.120 0.016 0.000 0.245 137 V C 3.333 179.100 176.094 -0.545 0.000 1.045 137 V CA 1.953 63.926 62.300 -0.544 0.000 1.024 137 V CB -0.887 30.540 31.823 -0.661 0.000 0.651 137 V HN 0.490 nan 8.190 nan 0.000 0.449 138 A N 0.285 122.950 122.820 -0.259 0.000 1.883 138 A HA -0.317 4.013 4.320 0.016 0.000 0.217 138 A C 2.056 179.615 177.584 -0.042 0.000 1.186 138 A CA 2.492 54.466 52.037 -0.104 0.000 0.624 138 A CB -0.973 18.070 19.000 0.072 0.000 0.822 138 A HN 0.693 nan 8.150 nan 0.000 0.444 139 N N -0.219 118.451 118.700 -0.050 0.000 2.104 139 N HA -0.121 4.629 4.740 0.016 0.000 0.190 139 N C 1.990 177.491 175.510 -0.015 0.000 1.024 139 N CA 1.050 54.093 53.050 -0.012 0.000 0.853 139 N CB -0.235 38.246 38.487 -0.010 0.000 1.008 139 N HN 0.526 nan 8.380 nan 0.000 0.424 140 A N 1.169 123.921 122.820 -0.113 0.000 1.873 140 A HA -0.052 4.278 4.320 0.016 0.000 0.215 140 A C 2.092 179.650 177.584 -0.043 0.000 1.186 140 A CA 0.943 52.935 52.037 -0.075 0.000 0.616 140 A CB -0.677 18.280 19.000 -0.072 0.000 0.823 140 A HN 0.176 nan 8.150 nan 0.000 0.442 141 L N -0.771 120.285 121.223 -0.279 0.000 2.265 141 L HA -0.139 4.211 4.340 0.016 0.000 0.215 141 L C 2.728 179.656 176.870 0.096 0.000 1.117 141 L CA 0.780 55.439 54.840 -0.302 0.000 0.782 141 L CB -0.238 41.197 42.059 -1.040 0.000 0.914 141 L HN 0.444 nan 8.230 nan 0.000 0.441 142 A N -1.975 120.948 122.820 0.173 0.000 2.178 142 A HA -0.138 4.192 4.320 0.016 0.000 0.211 142 A C 2.130 179.855 177.584 0.234 0.000 1.157 142 A CA 0.363 52.501 52.037 0.169 0.000 0.780 142 A CB -0.630 18.399 19.000 0.047 0.000 0.828 142 A HN 0.411 nan 8.150 nan 0.000 0.476 143 H N 0.562 119.725 119.070 0.154 0.000 2.357 143 H HA -0.014 4.552 4.556 0.016 0.000 0.301 143 H C 0.655 176.103 175.328 0.200 0.000 1.082 143 H CA 1.352 57.483 56.048 0.138 0.000 1.342 143 H CB 0.246 30.059 29.762 0.084 0.000 1.389 143 H HN 0.222 nan 8.280 nan 0.000 0.511 144 K N 0.635 121.220 120.400 0.309 0.000 2.476 144 K HA -0.003 4.327 4.320 0.016 0.000 0.196 144 K C -0.397 176.353 176.600 0.251 0.000 1.025 144 K CA -0.131 56.292 56.287 0.227 0.000 1.138 144 K CB -0.487 32.136 32.500 0.204 0.000 0.860 144 K HN 0.318 nan 8.250 nan 0.000 0.515 145 Y N 1.779 122.136 120.300 0.095 0.000 2.442 145 Y HA -0.051 4.509 4.550 0.018 0.000 0.330 145 Y C 1.148 177.082 175.900 0.056 0.000 1.129 145 Y CA -0.048 58.078 58.100 0.043 0.000 1.365 145 Y CB 0.372 38.845 38.460 0.021 0.000 1.233 145 Y HN 0.271 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.115 119.070 0.074 0.000 2.539 146 H HA 0.000 4.566 4.556 0.016 0.000 0.296 146 H CA 0.000 56.073 56.048 0.041 0.000 1.023 146 H CB 0.000 29.765 29.762 0.006 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496