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 1c7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVTVTYDPSN APSFQQEIAN AAQIWNSSVR NVQLRAGGNA DFSYYEGNDS DATA SEQUENCE RGSYAQTDGH GRGYIFLDYQ QNQQYDSTRV TAHETGHVLG LPDHYQGPcS DATA SEQUENCE ELMSGGGPGP ScTNPYPNAQ ERSRVNALWA NG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.727 174.700 0.045 0.000 1.109 1 T CA 0.000 62.127 62.100 0.046 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 V N 2.490 122.431 119.914 0.045 0.000 2.612 2 V HA 0.696 4.815 4.120 -0.001 0.000 0.301 2 V C 0.286 176.353 176.094 -0.045 0.000 1.046 2 V CA -0.448 61.877 62.300 0.040 0.000 0.946 2 V CB 2.121 34.035 31.823 0.150 0.000 1.003 2 V HN 1.013 nan 8.190 nan 0.000 0.459 3 T N 3.368 117.908 114.554 -0.023 0.000 2.771 3 T HA 0.551 4.901 4.350 -0.001 0.000 0.281 3 T C -0.500 174.174 174.700 -0.042 0.000 0.982 3 T CA -0.279 61.795 62.100 -0.044 0.000 0.978 3 T CB 1.412 70.271 68.868 -0.015 0.000 0.930 3 T HN 0.347 nan 8.240 nan 0.000 0.447 4 V N 3.847 123.721 119.914 -0.067 0.000 2.398 4 V HA 0.451 4.571 4.120 -0.001 0.000 0.286 4 V C 0.351 176.495 176.094 0.084 0.000 1.026 4 V CA -0.683 61.623 62.300 0.010 0.000 0.868 4 V CB 1.855 33.649 31.823 -0.048 0.000 0.982 4 V HN 0.938 nan 8.190 nan 0.000 0.443 5 T N 5.341 119.932 114.554 0.061 0.000 2.795 5 T HA 0.619 4.968 4.350 -0.001 0.000 0.282 5 T C -0.724 173.901 174.700 -0.125 0.000 0.980 5 T CA -0.168 61.899 62.100 -0.054 0.000 1.012 5 T CB 0.681 69.503 68.868 -0.077 0.000 0.936 5 T HN 0.635 nan 8.240 nan 0.000 0.457 6 Y N 0.154 120.258 120.300 -0.326 0.000 2.562 6 Y HA 0.785 5.335 4.550 -0.001 0.000 0.343 6 Y C -0.676 175.038 175.900 -0.310 0.000 1.025 6 Y CA -1.698 56.020 58.100 -0.636 0.000 1.082 6 Y CB 1.248 39.067 38.460 -1.069 0.000 1.264 6 Y HN 0.370 nan 8.280 nan 0.000 0.478 7 D N 3.089 123.419 120.400 -0.117 0.000 2.453 7 D HA 0.347 4.987 4.640 -0.001 0.000 0.238 7 D C -2.259 174.095 176.300 0.091 0.000 1.088 7 D CA -2.761 51.200 54.000 -0.065 0.000 0.854 7 D CB 1.891 42.643 40.800 -0.080 0.000 1.076 7 D HN 0.443 nan 8.370 nan 0.000 0.533 8 P HA 0.012 nan 4.420 nan 0.000 0.261 8 P C 0.918 178.221 177.300 0.006 0.000 1.268 8 P CA 0.126 63.300 63.100 0.122 0.000 0.833 8 P CB 0.255 32.035 31.700 0.135 0.000 1.231 9 S N -0.256 115.426 115.700 -0.029 0.000 2.447 9 S HA -0.051 4.419 4.470 -0.001 0.000 0.233 9 S C 1.503 176.077 174.600 -0.043 0.000 1.006 9 S CA 0.609 58.789 58.200 -0.035 0.000 0.957 9 S CB -1.145 62.035 63.200 -0.035 0.000 0.773 9 S HN 0.075 nan 8.310 nan 0.000 0.507 10 N N 1.882 120.514 118.700 -0.114 0.000 2.370 10 N HA 0.277 5.017 4.740 -0.001 0.000 0.198 10 N C -0.043 175.438 175.510 -0.047 0.000 1.156 10 N CA 0.624 53.611 53.050 -0.105 0.000 0.839 10 N CB 0.616 38.949 38.487 -0.257 0.000 0.989 10 N HN 0.570 nan 8.380 nan 0.000 0.468 11 A N 1.459 124.274 122.820 -0.007 0.000 3.204 11 A HA 0.321 4.640 4.320 -0.001 0.000 0.327 11 A C -1.550 176.102 177.584 0.114 0.000 0.998 11 A CA -1.056 51.041 52.037 0.101 0.000 0.891 11 A CB 0.810 19.881 19.000 0.118 0.000 1.061 11 A HN -0.104 nan 8.150 nan 0.000 0.478 12 P HA -0.112 nan 4.420 nan 0.000 0.222 12 P C 1.122 178.405 177.300 -0.028 0.000 1.147 12 P CA 1.282 64.395 63.100 0.021 0.000 0.790 12 P CB 0.259 31.969 31.700 0.018 0.000 0.780 13 S N -1.358 114.306 115.700 -0.059 0.000 2.562 13 S HA 0.099 4.569 4.470 -0.001 0.000 0.221 13 S C 0.806 175.078 174.600 -0.547 0.000 0.975 13 S CA 0.479 58.490 58.200 -0.314 0.000 0.918 13 S CB -0.559 62.372 63.200 -0.448 0.000 0.772 13 S HN 0.127 nan 8.310 nan 0.000 0.531 14 F N 1.217 121.154 119.950 -0.021 0.000 2.698 14 F HA 0.351 4.877 4.527 -0.001 0.000 0.304 14 F C 1.722 177.461 175.800 -0.101 0.000 1.108 14 F CA -0.586 57.379 58.000 -0.059 0.000 1.263 14 F CB 0.240 39.191 39.000 -0.083 0.000 1.013 14 F HN -0.050 nan 8.300 nan 0.000 0.532 15 Q N 0.288 120.099 119.800 0.018 0.000 2.050 15 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 15 Q C 2.151 178.142 176.000 -0.014 0.000 0.980 15 Q CA 1.505 57.303 55.803 -0.009 0.000 0.840 15 Q CB -0.322 28.406 28.738 -0.017 0.000 0.898 15 Q HN 0.406 nan 8.270 nan 0.000 0.424 16 Q N 0.657 120.449 119.800 -0.012 0.000 2.119 16 Q HA -0.130 4.209 4.340 -0.001 0.000 0.201 16 Q C 1.689 177.686 176.000 -0.005 0.000 0.972 16 Q CA 1.271 57.068 55.803 -0.010 0.000 0.847 16 Q CB 0.085 28.814 28.738 -0.015 0.000 0.903 16 Q HN 0.236 nan 8.270 nan 0.000 0.433 17 E N -0.214 120.000 120.200 0.022 0.000 2.152 17 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 17 E C 2.030 178.598 176.600 -0.053 0.000 0.983 17 E CA 0.736 57.151 56.400 0.025 0.000 0.818 17 E CB -0.067 29.709 29.700 0.127 0.000 0.758 17 E HN 0.484 nan 8.360 nan 0.000 0.467 18 I N 1.124 121.616 120.570 -0.131 0.000 2.252 18 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 18 I C 2.494 178.496 176.117 -0.192 0.000 1.102 18 I CA 1.030 62.135 61.300 -0.325 0.000 1.385 18 I CB -0.326 37.334 38.000 -0.567 0.000 1.064 18 I HN -0.013 nan 8.210 nan 0.000 0.414 19 A N 1.054 123.831 122.820 -0.072 0.000 1.908 19 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 19 A C 2.035 179.620 177.584 0.003 0.000 1.181 19 A CA 2.340 54.382 52.037 0.008 0.000 0.627 19 A CB -1.140 17.875 19.000 0.024 0.000 0.818 19 A HN 0.516 nan 8.150 nan 0.000 0.445 20 N N 0.022 118.712 118.700 -0.016 0.000 2.069 20 N HA -0.101 4.638 4.740 -0.001 0.000 0.191 20 N C 1.962 177.458 175.510 -0.023 0.000 1.031 20 N CA 1.119 54.158 53.050 -0.019 0.000 0.852 20 N CB -0.264 38.203 38.487 -0.034 0.000 1.018 20 N HN 0.508 nan 8.380 nan 0.000 0.423 21 A N 1.070 123.874 122.820 -0.026 0.000 1.930 21 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 21 A C 2.307 179.963 177.584 0.120 0.000 1.175 21 A CA 1.534 53.586 52.037 0.025 0.000 0.627 21 A CB -0.710 18.320 19.000 0.050 0.000 0.815 21 A HN 0.350 nan 8.150 nan 0.000 0.443 22 A N -0.884 121.971 122.820 0.059 0.000 1.898 22 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 22 A C 2.147 179.824 177.584 0.154 0.000 1.181 22 A CA 2.036 54.142 52.037 0.115 0.000 0.620 22 A CB -0.476 18.553 19.000 0.049 0.000 0.819 22 A HN 0.519 nan 8.150 nan 0.000 0.442 23 Q N 0.063 119.922 119.800 0.098 0.000 2.119 23 Q HA -0.055 4.285 4.340 -0.001 0.000 0.201 23 Q C 1.692 177.742 176.000 0.083 0.000 0.972 23 Q CA 1.684 57.539 55.803 0.087 0.000 0.847 23 Q CB -0.488 28.286 28.738 0.060 0.000 0.903 23 Q HN 0.685 nan 8.270 nan 0.000 0.433 24 I N -1.098 119.496 120.570 0.041 0.000 2.179 24 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 24 I C 1.658 177.757 176.117 -0.031 0.000 1.088 24 I CA 1.319 62.610 61.300 -0.015 0.000 1.357 24 I CB -0.297 37.588 38.000 -0.191 0.000 1.051 24 I HN 0.321 nan 8.210 nan 0.000 0.409 25 W N 0.968 122.285 121.300 0.028 0.000 2.379 25 W HA -0.175 4.485 4.660 0.001 0.000 0.307 25 W C 2.539 179.063 176.519 0.008 0.000 1.200 25 W CA 0.712 58.063 57.345 0.010 0.000 1.297 25 W CB -0.485 28.962 29.460 -0.021 0.000 1.140 25 W HN 0.094 nan 8.180 nan 0.000 0.507 26 N N -0.082 118.763 118.700 0.241 0.000 2.223 26 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 26 N C 1.793 177.367 175.510 0.105 0.000 1.016 26 N CA 1.896 55.033 53.050 0.145 0.000 0.863 26 N CB -0.979 37.576 38.487 0.113 0.000 0.983 26 N HN 0.143 nan 8.380 nan 0.000 0.429 27 S N -1.389 114.366 115.700 0.092 0.000 2.522 27 S HA 0.148 4.618 4.470 -0.001 0.000 0.227 27 S C 1.750 176.376 174.600 0.043 0.000 0.986 27 S CA 0.539 58.773 58.200 0.058 0.000 0.929 27 S CB 0.089 63.322 63.200 0.055 0.000 0.769 27 S HN 0.062 nan 8.310 nan 0.000 0.529 28 S N 0.401 116.139 115.700 0.063 0.000 2.499 28 S HA 0.353 4.823 4.470 -0.001 0.000 0.225 28 S C 0.563 175.217 174.600 0.090 0.000 1.050 28 S CA 0.203 58.428 58.200 0.041 0.000 0.928 28 S CB 0.633 63.819 63.200 -0.024 0.000 0.803 28 S HN 0.667 nan 8.310 nan 0.000 0.506 29 V N -0.230 119.768 119.914 0.140 0.000 2.960 29 V HA 0.645 4.765 4.120 -0.001 0.000 0.315 29 V C 0.478 176.622 176.094 0.083 0.000 1.087 29 V CA -0.950 61.431 62.300 0.136 0.000 0.982 29 V CB 2.124 34.066 31.823 0.198 0.000 1.039 29 V HN 0.090 nan 8.190 nan 0.000 0.437 30 R N 1.003 121.546 120.500 0.072 0.000 2.167 30 R HA 0.272 4.612 4.340 -0.001 0.000 0.201 30 R C 1.460 177.788 176.300 0.047 0.000 1.024 30 R CA 1.087 57.220 56.100 0.054 0.000 1.053 30 R CB 0.251 30.584 30.300 0.056 0.000 0.987 30 R HN 0.925 nan 8.270 nan 0.000 0.493 31 N N -0.469 118.269 118.700 0.063 0.000 2.353 31 N HA 0.025 4.765 4.740 -0.001 0.000 0.185 31 N C -0.692 174.835 175.510 0.028 0.000 1.098 31 N CA -0.116 52.985 53.050 0.085 0.000 0.872 31 N CB 1.455 40.041 38.487 0.164 0.000 0.970 31 N HN -0.097 nan 8.380 nan 0.000 0.467 32 V N 0.570 120.419 119.914 -0.109 0.000 2.971 32 V HA 0.352 4.472 4.120 -0.001 0.000 0.309 32 V C -1.823 174.142 176.094 -0.216 0.000 1.130 32 V CA -0.606 61.498 62.300 -0.327 0.000 0.964 32 V CB 2.275 33.523 31.823 -0.959 0.000 1.029 32 V HN -0.098 nan 8.190 nan 0.000 0.427 33 Q N 4.380 124.069 119.800 -0.185 0.000 2.397 33 Q HA 0.605 4.944 4.340 -0.001 0.000 0.275 33 Q C -1.557 174.408 176.000 -0.058 0.000 1.090 33 Q CA -0.544 55.213 55.803 -0.075 0.000 0.809 33 Q CB 2.794 31.520 28.738 -0.020 0.000 1.362 33 Q HN 0.745 nan 8.270 nan 0.000 0.431 34 L N 1.786 123.035 121.223 0.044 0.000 2.317 34 L HA 0.621 4.960 4.340 -0.001 0.000 0.281 34 L C -0.031 176.961 176.870 0.203 0.000 1.024 34 L CA -0.732 54.213 54.840 0.174 0.000 0.810 34 L CB 1.066 43.288 42.059 0.271 0.000 1.240 34 L HN 0.225 nan 8.230 nan 0.000 0.427 35 R N 1.947 122.523 120.500 0.127 0.000 2.673 35 R HA 0.629 4.969 4.340 -0.001 0.000 0.281 35 R C -0.903 175.098 176.300 -0.500 0.000 0.991 35 R CA -0.870 55.188 56.100 -0.070 0.000 0.896 35 R CB 2.199 32.456 30.300 -0.072 0.000 1.201 35 R HN 0.702 nan 8.270 nan 0.000 0.457 36 A N 1.013 123.393 122.820 -0.733 0.000 2.388 36 A HA 0.724 5.044 4.320 -0.001 0.000 0.257 36 A C 0.377 177.688 177.584 -0.457 0.000 1.095 36 A CA 0.631 52.089 52.037 -0.965 0.000 0.791 36 A CB 0.606 19.196 19.000 -0.684 0.000 1.029 36 A HN 0.826 nan 8.150 nan 0.000 0.489 37 G N -0.077 108.497 108.800 -0.376 0.000 2.321 37 G HA2 0.582 4.541 3.960 -0.001 0.000 0.296 37 G HA3 0.582 4.541 3.960 -0.001 0.000 0.296 37 G C -0.123 174.685 174.900 -0.153 0.000 1.287 37 G CA -0.013 44.963 45.100 -0.207 0.000 0.846 37 G HN 1.359 nan 8.290 nan 0.000 0.508 38 G N -1.261 107.480 108.800 -0.099 0.000 2.562 38 G HA2 0.436 4.396 3.960 -0.001 0.000 0.275 38 G HA3 0.436 4.396 3.960 -0.001 0.000 0.275 38 G C 0.276 175.147 174.900 -0.048 0.000 1.196 38 G CA 0.440 45.501 45.100 -0.065 0.000 0.908 38 G HN 1.271 nan 8.290 nan 0.000 0.524 39 N N -1.456 117.229 118.700 -0.026 0.000 2.705 39 N HA -0.147 4.592 4.740 -0.001 0.000 0.255 39 N C 0.414 175.922 175.510 -0.004 0.000 1.008 39 N CA 0.743 53.790 53.050 -0.006 0.000 0.742 39 N CB -1.283 37.204 38.487 0.000 0.000 0.906 39 N HN 1.010 nan 8.380 nan 0.000 0.541 40 A N -0.213 122.597 122.820 -0.016 0.000 2.386 40 A HA 0.248 4.567 4.320 -0.001 0.000 0.248 40 A C 1.229 178.837 177.584 0.040 0.000 1.082 40 A CA -0.153 51.868 52.037 -0.026 0.000 0.789 40 A CB 0.517 19.470 19.000 -0.078 0.000 1.025 40 A HN 0.236 nan 8.150 nan 0.000 0.490 41 D N -0.057 120.392 120.400 0.080 0.000 2.162 41 D HA 0.086 4.725 4.640 -0.001 0.000 0.203 41 D C 0.230 176.703 176.300 0.288 0.000 0.967 41 D CA 1.709 55.818 54.000 0.181 0.000 0.840 41 D CB -0.033 40.909 40.800 0.237 0.000 0.972 41 D HN 0.594 nan 8.370 nan 0.000 0.482 42 F N -1.129 118.859 119.950 0.065 0.000 2.662 42 F HA 0.659 5.185 4.527 -0.001 0.000 0.312 42 F C -0.948 174.879 175.800 0.044 0.000 1.113 42 F CA -1.061 56.967 58.000 0.046 0.000 0.951 42 F CB 1.517 40.498 39.000 -0.032 0.000 1.344 42 F HN -0.438 nan 8.300 nan 0.000 0.462 43 S N 0.079 115.837 115.700 0.097 0.000 2.569 43 S HA 0.609 5.079 4.470 -0.001 0.000 0.280 43 S C -1.907 172.621 174.600 -0.120 0.000 1.111 43 S CA -0.741 57.422 58.200 -0.062 0.000 0.887 43 S CB 1.587 64.784 63.200 -0.005 0.000 1.095 43 S HN 0.597 nan 8.310 nan 0.000 0.476 44 Y N 0.644 120.828 120.300 -0.193 0.000 2.409 44 Y HA 0.653 5.203 4.550 -0.001 0.000 0.339 44 Y C -0.571 175.016 175.900 -0.522 0.000 1.033 44 Y CA -0.508 57.490 58.100 -0.169 0.000 1.094 44 Y CB 1.036 39.429 38.460 -0.111 0.000 1.210 44 Y HN 0.606 nan 8.280 nan 0.000 0.456 45 Y N 0.142 120.505 120.300 0.105 0.000 2.665 45 Y HA 0.517 5.066 4.550 -0.001 0.000 0.336 45 Y C -0.505 175.228 175.900 -0.279 0.000 1.085 45 Y CA -1.405 56.677 58.100 -0.030 0.000 1.096 45 Y CB 2.201 40.660 38.460 -0.002 0.000 1.301 45 Y HN 0.558 nan 8.280 nan 0.000 0.493 46 E N -0.095 119.979 120.200 -0.209 0.000 2.408 46 E HA 0.848 5.197 4.350 -0.001 0.000 0.275 46 E C -0.735 175.428 176.600 -0.727 0.000 0.935 46 E CA -1.101 54.956 56.400 -0.571 0.000 0.775 46 E CB 2.900 32.581 29.700 -0.031 0.000 1.277 46 E HN 0.834 nan 8.360 nan 0.000 0.455 47 G N 0.943 109.071 108.800 -1.120 0.000 2.360 47 G HA2 0.123 4.082 3.960 -0.001 0.000 0.276 47 G HA3 0.123 4.082 3.960 -0.001 0.000 0.276 47 G C -1.628 173.050 174.900 -0.370 0.000 1.256 47 G CA -0.883 43.885 45.100 -0.554 0.000 0.890 47 G HN 0.418 nan 8.290 nan 0.000 0.486 48 N N 1.554 120.367 118.700 0.188 0.000 2.392 48 N HA 0.555 5.295 4.740 -0.001 0.000 0.283 48 N C -1.826 173.869 175.510 0.308 0.000 1.003 48 N CA -0.242 52.960 53.050 0.253 0.000 0.892 48 N CB 2.098 40.730 38.487 0.242 0.000 1.193 48 N HN 0.552 nan 8.380 nan 0.000 0.487 49 D N 0.352 120.934 120.400 0.303 0.000 2.763 49 D HA 0.048 4.687 4.640 -0.001 0.000 0.235 49 D C 0.748 177.144 176.300 0.160 0.000 1.334 49 D CA -0.313 53.795 54.000 0.179 0.000 0.950 49 D CB 1.207 42.083 40.800 0.125 0.000 1.433 49 D HN 0.436 nan 8.370 nan 0.000 0.580 50 S N 3.365 119.126 115.700 0.103 0.000 2.469 50 S HA -0.142 4.328 4.470 -0.001 0.000 0.238 50 S C 1.484 176.128 174.600 0.073 0.000 0.998 50 S CA 0.582 58.835 58.200 0.089 0.000 0.957 50 S CB -0.073 63.164 63.200 0.061 0.000 0.764 50 S HN 0.506 nan 8.310 nan 0.000 0.514 51 R N 1.377 121.915 120.500 0.064 0.000 2.280 51 R HA 0.292 4.632 4.340 -0.001 0.000 0.207 51 R C 1.443 177.792 176.300 0.081 0.000 1.043 51 R CA 0.428 56.555 56.100 0.046 0.000 1.006 51 R CB -0.564 29.742 30.300 0.010 0.000 0.885 51 R HN 0.613 nan 8.270 nan 0.000 0.467 52 G N -0.173 108.710 108.800 0.138 0.000 2.582 52 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.222 52 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.222 52 G C -0.590 174.466 174.900 0.259 0.000 1.311 52 G CA -0.596 44.592 45.100 0.145 0.000 0.915 52 G HN 0.175 nan 8.290 nan 0.000 0.528 53 S N -0.106 115.700 115.700 0.178 0.000 2.593 53 S HA 0.689 5.158 4.470 -0.001 0.000 0.269 53 S C -0.196 174.573 174.600 0.283 0.000 1.334 53 S CA 0.942 59.246 58.200 0.173 0.000 1.015 53 S CB 0.783 64.008 63.200 0.042 0.000 0.912 53 S HN 1.620 nan 8.310 nan 0.000 0.541 54 Y N -2.095 118.334 120.300 0.215 0.000 2.689 54 Y HA 0.770 5.319 4.550 -0.001 0.000 0.333 54 Y C -1.044 174.924 175.900 0.113 0.000 1.208 54 Y CA -1.684 56.500 58.100 0.141 0.000 1.055 54 Y CB 0.713 39.211 38.460 0.064 0.000 1.304 54 Y HN 0.671 nan 8.280 nan 0.000 0.455 55 A N 1.592 124.560 122.820 0.247 0.000 2.356 55 A HA 0.650 4.969 4.320 -0.001 0.000 0.310 55 A C -1.439 176.115 177.584 -0.051 0.000 1.075 55 A CA -0.746 51.315 52.037 0.039 0.000 0.746 55 A CB 1.716 20.735 19.000 0.031 0.000 1.221 55 A HN 0.718 nan 8.150 nan 0.000 0.443 56 Q N 1.359 120.983 119.800 -0.294 0.000 2.466 56 Q HA 0.589 4.928 4.340 -0.001 0.000 0.242 56 Q C -0.513 175.302 176.000 -0.308 0.000 1.046 56 Q CA 0.208 55.774 55.803 -0.394 0.000 0.841 56 Q CB 0.990 29.195 28.738 -0.889 0.000 1.193 56 Q HN 0.804 nan 8.270 nan 0.000 0.508 57 T N 1.536 115.983 114.554 -0.179 0.000 2.889 57 T HA 0.232 4.581 4.350 -0.001 0.000 0.315 57 T C -0.300 174.349 174.700 -0.085 0.000 1.291 57 T CA -0.422 61.602 62.100 -0.126 0.000 1.028 57 T CB 0.854 69.634 68.868 -0.148 0.000 1.235 57 T HN 0.648 nan 8.240 nan 0.000 0.491 58 D N 1.252 121.623 120.400 -0.048 0.000 2.363 58 D HA 0.184 4.823 4.640 -0.001 0.000 0.226 58 D C 1.534 177.817 176.300 -0.029 0.000 1.020 58 D CA 0.991 54.972 54.000 -0.032 0.000 0.892 58 D CB -0.539 40.258 40.800 -0.004 0.000 0.900 58 D HN 1.186 nan 8.370 nan 0.000 0.531 59 G N 0.139 108.918 108.800 -0.034 0.000 2.168 59 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.263 59 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.263 59 G C 0.245 175.177 174.900 0.054 0.000 0.977 59 G CA 0.562 45.652 45.100 -0.016 0.000 0.659 59 G HN 0.656 nan 8.290 nan 0.000 0.533 60 H N -1.275 117.756 119.070 -0.065 0.000 2.716 60 H HA 0.482 5.037 4.556 -0.001 0.000 0.230 60 H C 1.321 176.757 175.328 0.179 0.000 1.401 60 H CA 1.009 57.010 56.048 -0.077 0.000 1.168 60 H CB -0.081 29.506 29.762 -0.292 0.000 1.935 60 H HN 1.136 nan 8.280 nan 0.000 0.538 61 G N 1.005 109.880 108.800 0.124 0.000 2.213 61 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.226 61 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.226 61 G C 0.259 175.205 174.900 0.076 0.000 0.992 61 G CA -0.215 44.945 45.100 0.100 0.000 0.632 61 G HN 0.448 nan 8.290 nan 0.000 0.511 62 R N -0.110 120.425 120.500 0.057 0.000 2.740 62 R HA 0.659 4.999 4.340 -0.001 0.000 0.282 62 R C 0.589 176.928 176.300 0.066 0.000 0.969 62 R CA 0.193 56.361 56.100 0.114 0.000 0.918 62 R CB 1.934 32.299 30.300 0.109 0.000 1.175 62 R HN 1.231 nan 8.270 nan 0.000 0.464 63 G N 1.090 109.987 108.800 0.161 0.000 2.225 63 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.203 63 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.203 63 G C -1.930 173.140 174.900 0.284 0.000 1.335 63 G CA -0.293 44.889 45.100 0.137 0.000 1.183 63 G HN 0.642 nan 8.290 nan 0.000 0.488 64 Y N -1.455 118.927 120.300 0.137 0.000 2.638 64 Y HA 0.845 5.394 4.550 -0.001 0.000 0.335 64 Y C -0.926 175.030 175.900 0.093 0.000 1.155 64 Y CA -1.726 56.482 58.100 0.180 0.000 1.046 64 Y CB 1.065 39.722 38.460 0.329 0.000 1.303 64 Y HN 0.688 nan 8.280 nan 0.000 0.460 65 I N 2.724 123.447 120.570 0.254 0.000 2.465 65 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 65 I C -1.490 174.764 176.117 0.227 0.000 1.014 65 I CA -0.772 60.580 61.300 0.088 0.000 1.093 65 I CB 2.054 40.001 38.000 -0.087 0.000 1.267 65 I HN 0.673 nan 8.210 nan 0.000 0.431 66 F N 7.255 127.091 119.950 -0.191 0.000 2.411 66 F HA 0.551 5.078 4.527 -0.001 0.000 0.352 66 F C -0.996 174.616 175.800 -0.314 0.000 1.123 66 F CA -0.506 57.302 58.000 -0.320 0.000 1.044 66 F CB 0.826 39.298 39.000 -0.880 0.000 1.135 66 F HN 0.205 nan 8.300 nan 0.000 0.461 67 L N 5.847 126.670 121.223 -0.666 0.000 2.265 67 L HA 0.278 4.617 4.340 -0.001 0.000 0.289 67 L C -0.654 175.792 176.870 -0.707 0.000 1.033 67 L CA -0.757 53.690 54.840 -0.655 0.000 0.814 67 L CB 1.118 42.562 42.059 -1.025 0.000 1.203 67 L HN 0.578 nan 8.230 nan 0.000 0.423 68 D N 1.408 121.640 120.400 -0.280 0.000 2.256 68 D HA 0.083 4.722 4.640 -0.001 0.000 0.250 68 D C 0.630 176.971 176.300 0.069 0.000 1.093 68 D CA -0.078 53.879 54.000 -0.071 0.000 0.882 68 D CB 0.935 41.839 40.800 0.173 0.000 1.185 68 D HN 0.244 nan 8.370 nan 0.000 0.437 69 Y N 1.420 121.828 120.300 0.181 0.000 2.181 69 Y HA -0.151 4.398 4.550 -0.001 0.000 0.288 69 Y C 2.266 178.276 175.900 0.183 0.000 1.146 69 Y CA 0.867 59.099 58.100 0.220 0.000 1.164 69 Y CB -0.454 38.101 38.460 0.157 0.000 0.982 69 Y HN 0.485 nan 8.280 nan 0.000 0.515 70 Q N 0.136 120.129 119.800 0.322 0.000 2.046 70 Q HA -0.218 4.121 4.340 -0.001 0.000 0.200 70 Q C 2.343 178.485 176.000 0.236 0.000 0.975 70 Q CA 1.487 57.432 55.803 0.236 0.000 0.836 70 Q CB -0.611 28.243 28.738 0.193 0.000 0.896 70 Q HN 0.619 nan 8.270 nan 0.000 0.428 71 Q N 0.283 120.217 119.800 0.223 0.000 2.124 71 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 71 Q C 1.430 177.594 176.000 0.272 0.000 0.977 71 Q CA 1.059 57.002 55.803 0.233 0.000 0.850 71 Q CB 0.086 28.874 28.738 0.083 0.000 0.901 71 Q HN 0.364 nan 8.270 nan 0.000 0.429 72 N N -0.174 118.674 118.700 0.246 0.000 2.494 72 N HA -0.087 4.652 4.740 -0.001 0.000 0.182 72 N C 1.255 176.919 175.510 0.257 0.000 1.076 72 N CA 0.688 53.903 53.050 0.276 0.000 0.908 72 N CB 0.190 38.921 38.487 0.407 0.000 0.967 72 N HN 0.423 nan 8.380 nan 0.000 0.449 73 Q N -0.177 119.756 119.800 0.223 0.000 2.297 73 Q HA 0.062 4.402 4.340 -0.001 0.000 0.203 73 Q C 1.320 177.383 176.000 0.104 0.000 0.931 73 Q CA 0.604 56.492 55.803 0.141 0.000 0.885 73 Q CB 0.292 29.098 28.738 0.113 0.000 0.991 73 Q HN 0.107 nan 8.270 nan 0.000 0.498 74 Q N -0.847 119.032 119.800 0.132 0.000 2.269 74 Q HA 0.073 4.413 4.340 -0.001 0.000 0.201 74 Q C -0.221 175.687 176.000 -0.153 0.000 0.946 74 Q CA 0.949 56.752 55.803 -0.001 0.000 0.877 74 Q CB 0.340 29.098 28.738 0.033 0.000 0.963 74 Q HN 0.310 nan 8.270 nan 0.000 0.472 75 Y N -0.111 120.213 120.300 0.040 0.000 2.587 75 Y HA 0.258 4.807 4.550 -0.001 0.000 0.337 75 Y C 0.353 176.273 175.900 0.032 0.000 1.065 75 Y CA -1.446 56.670 58.100 0.026 0.000 1.126 75 Y CB 0.957 39.427 38.460 0.017 0.000 1.279 75 Y HN -0.143 nan 8.280 nan 0.000 0.489 76 D N 0.641 121.145 120.400 0.174 0.000 2.401 76 D HA -0.066 4.573 4.640 -0.001 0.000 0.254 76 D C 0.872 177.239 176.300 0.112 0.000 1.192 76 D CA 0.455 54.517 54.000 0.103 0.000 0.885 76 D CB 1.371 42.205 40.800 0.057 0.000 1.147 76 D HN 0.649 nan 8.370 nan 0.000 0.478 77 S N 2.579 118.347 115.700 0.114 0.000 2.423 77 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 77 S C 1.687 176.331 174.600 0.074 0.000 1.014 77 S CA 1.490 59.768 58.200 0.130 0.000 0.965 77 S CB 0.144 63.475 63.200 0.218 0.000 0.785 77 S HN 0.640 nan 8.310 nan 0.000 0.495 78 T N 1.635 116.211 114.554 0.037 0.000 2.777 78 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 78 T C 1.888 176.576 174.700 -0.020 0.000 1.040 78 T CA 1.345 63.438 62.100 -0.012 0.000 1.141 78 T CB -0.303 68.525 68.868 -0.067 0.000 0.868 78 T HN 0.452 nan 8.240 nan 0.000 0.444 79 R N 0.822 121.316 120.500 -0.010 0.000 2.081 79 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 79 R C 2.312 178.647 176.300 0.059 0.000 1.131 79 R CA 1.173 57.276 56.100 0.005 0.000 0.960 79 R CB -0.580 29.730 30.300 0.016 0.000 0.856 79 R HN 0.229 nan 8.270 nan 0.000 0.436 80 V N 0.555 120.501 119.914 0.052 0.000 2.295 80 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 80 V C 2.195 178.350 176.094 0.102 0.000 1.049 80 V CA 2.382 64.713 62.300 0.053 0.000 1.024 80 V CB -0.582 31.249 31.823 0.014 0.000 0.648 80 V HN 0.498 nan 8.190 nan 0.000 0.447 81 T N 0.246 114.836 114.554 0.060 0.000 2.777 81 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 81 T C 2.052 176.848 174.700 0.159 0.000 1.040 81 T CA 1.463 63.608 62.100 0.075 0.000 1.141 81 T CB -0.389 68.475 68.868 -0.007 0.000 0.868 81 T HN 0.557 nan 8.240 nan 0.000 0.444 82 A N 1.047 123.952 122.820 0.142 0.000 1.930 82 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 82 A C 1.970 179.748 177.584 0.323 0.000 1.175 82 A CA 2.137 54.317 52.037 0.238 0.000 0.627 82 A CB -0.901 18.102 19.000 0.006 0.000 0.815 82 A HN 0.699 nan 8.150 nan 0.000 0.443 83 H N -0.113 119.023 119.070 0.110 0.000 2.267 83 H HA -0.116 4.439 4.556 -0.001 0.000 0.297 83 H C 1.936 177.235 175.328 -0.048 0.000 1.080 83 H CA 2.025 58.098 56.048 0.041 0.000 1.278 83 H CB 0.028 29.799 29.762 0.014 0.000 1.365 83 H HN 0.360 nan 8.280 nan 0.000 0.489 84 E N -0.243 120.014 120.200 0.096 0.000 2.153 84 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 84 E C 2.311 178.871 176.600 -0.067 0.000 0.988 84 E CA 1.462 57.891 56.400 0.048 0.000 0.811 84 E CB -0.491 29.318 29.700 0.181 0.000 0.746 84 E HN 0.575 nan 8.360 nan 0.000 0.466 85 T N 0.406 114.962 114.554 0.003 0.000 2.833 85 T HA -0.099 4.251 4.350 -0.001 0.000 0.269 85 T C 1.876 176.353 174.700 -0.373 0.000 1.054 85 T CA 1.230 63.246 62.100 -0.140 0.000 1.135 85 T CB -0.455 68.453 68.868 0.066 0.000 0.869 85 T HN 0.372 nan 8.240 nan 0.000 0.466 86 G N 1.191 109.841 108.800 -0.251 0.000 2.450 86 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 86 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 86 G C 1.356 176.033 174.900 -0.372 0.000 1.130 86 G CA 0.670 45.552 45.100 -0.363 0.000 0.760 86 G HN 0.507 nan 8.290 nan 0.000 0.557 87 H N -0.060 118.859 119.070 -0.252 0.000 2.389 87 H HA 0.006 4.562 4.556 -0.001 0.000 0.299 87 H C 2.808 177.997 175.328 -0.231 0.000 1.081 87 H CA 1.081 57.003 56.048 -0.210 0.000 1.345 87 H CB -0.470 29.189 29.762 -0.170 0.000 1.393 87 H HN 0.220 nan 8.280 nan 0.000 0.520 88 V N 1.209 120.985 119.914 -0.230 0.000 2.515 88 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 88 V C 2.541 178.486 176.094 -0.247 0.000 1.058 88 V CA 1.091 63.173 62.300 -0.363 0.000 1.064 88 V CB -0.460 30.868 31.823 -0.825 0.000 0.675 88 V HN 0.273 nan 8.190 nan 0.000 0.461 89 L N -0.062 120.987 121.223 -0.290 0.000 2.492 89 L HA 0.247 4.586 4.340 -0.001 0.000 0.223 89 L C 1.740 178.694 176.870 0.139 0.000 1.132 89 L CA 1.028 55.817 54.840 -0.085 0.000 0.850 89 L CB -0.181 41.572 42.059 -0.511 0.000 0.966 89 L HN 0.551 nan 8.230 nan 0.000 0.454 90 G N -0.453 108.353 108.800 0.009 0.000 2.205 90 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.180 90 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.180 90 G C 0.061 174.970 174.900 0.015 0.000 1.004 90 G CA -0.648 44.468 45.100 0.025 0.000 0.670 90 G HN 0.092 nan 8.290 nan 0.000 0.496 91 L N 2.560 123.786 121.223 0.004 0.000 2.334 91 L HA 0.508 4.847 4.340 -0.001 0.000 0.277 91 L C -1.594 175.339 176.870 0.106 0.000 1.075 91 L CA -2.025 52.829 54.840 0.024 0.000 0.804 91 L CB 1.359 43.422 42.059 0.006 0.000 1.174 91 L HN 0.001 nan 8.230 nan 0.000 0.438 92 P HA 0.157 nan 4.420 nan 0.000 0.281 92 P C -1.183 176.210 177.300 0.155 0.000 1.264 92 P CA -0.696 62.471 63.100 0.111 0.000 0.824 92 P CB 0.917 32.626 31.700 0.015 0.000 1.092 93 D N 0.505 120.996 120.400 0.152 0.000 2.455 93 D HA -0.015 4.624 4.640 -0.001 0.000 0.241 93 D C 0.171 176.407 176.300 -0.107 0.000 1.138 93 D CA 1.022 55.011 54.000 -0.018 0.000 0.877 93 D CB 0.123 40.668 40.800 -0.425 0.000 1.187 93 D HN 0.496 nan 8.370 nan 0.000 0.451 94 H N 3.148 122.107 119.070 -0.185 0.000 2.490 94 H HA 0.026 4.581 4.556 -0.001 0.000 0.230 94 H C 0.093 175.414 175.328 -0.011 0.000 1.417 94 H CA -0.410 55.575 56.048 -0.105 0.000 1.449 94 H CB 0.004 29.761 29.762 -0.008 0.000 1.649 94 H HN 0.366 nan 8.280 nan 0.000 0.519 95 Y N 1.056 121.329 120.300 -0.045 0.000 2.403 95 Y HA -0.212 4.338 4.550 -0.001 0.000 0.291 95 Y C 2.683 178.490 175.900 -0.155 0.000 1.143 95 Y CA 0.931 58.992 58.100 -0.066 0.000 1.257 95 Y CB 0.065 38.508 38.460 -0.028 0.000 0.984 95 Y HN 0.607 nan 8.280 nan 0.000 0.550 96 Q N 0.533 120.229 119.800 -0.174 0.000 2.444 96 Q HA 0.128 4.467 4.340 -0.001 0.000 0.206 96 Q C 0.965 176.832 176.000 -0.222 0.000 0.948 96 Q CA 0.638 56.336 55.803 -0.175 0.000 0.946 96 Q CB -0.421 28.220 28.738 -0.161 0.000 1.027 96 Q HN 0.332 nan 8.270 nan 0.000 0.513 97 G N 3.204 111.810 108.800 -0.324 0.000 2.572 97 G HA2 0.370 4.329 3.960 -0.001 0.000 0.261 97 G HA3 0.370 4.329 3.960 -0.001 0.000 0.261 97 G C -2.371 172.544 174.900 0.025 0.000 1.197 97 G CA -0.883 44.173 45.100 -0.074 0.000 0.870 97 G HN 0.185 nan 8.290 nan 0.000 0.548 98 P HA 0.091 nan 4.420 nan 0.000 0.279 98 P C 1.074 178.414 177.300 0.066 0.000 1.282 98 P CA -0.561 62.573 63.100 0.057 0.000 0.788 98 P CB 1.272 33.006 31.700 0.057 0.000 1.139 99 c N 0.489 119.123 118.600 0.057 0.000 2.410 99 c HA -0.113 4.456 4.570 -0.001 0.000 0.281 99 c C 2.937 177.065 174.090 0.063 0.000 1.318 99 c CA 1.905 58.270 56.329 0.059 0.000 1.776 99 c CB -2.095 40.445 42.510 0.049 0.000 1.942 99 c HN 0.715 nan 8.230 nan 0.000 0.508 100 S N -0.300 115.437 115.700 0.061 0.000 2.507 100 S HA -0.031 4.438 4.470 -0.001 0.000 0.235 100 S C 0.433 175.075 174.600 0.070 0.000 0.988 100 S CA 0.598 58.835 58.200 0.061 0.000 0.944 100 S CB -0.552 62.679 63.200 0.050 0.000 0.762 100 S HN 0.811 nan 8.310 nan 0.000 0.526 101 E N 0.801 121.054 120.200 0.088 0.000 2.167 101 E HA 0.259 4.608 4.350 -0.001 0.000 0.284 101 E C 0.454 177.124 176.600 0.117 0.000 1.016 101 E CA -0.390 56.077 56.400 0.111 0.000 0.817 101 E CB 1.360 31.157 29.700 0.162 0.000 1.080 101 E HN 0.166 nan 8.360 nan 0.000 0.397 102 L N 4.374 125.659 121.223 0.103 0.000 2.141 102 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 102 L C 1.501 178.531 176.870 0.266 0.000 1.094 102 L CA 1.699 56.616 54.840 0.129 0.000 0.763 102 L CB 0.028 42.117 42.059 0.050 0.000 0.908 102 L HN 0.622 nan 8.230 nan 0.000 0.437 103 M N -0.775 118.964 119.600 0.231 0.000 2.618 103 M HA 0.089 4.568 4.480 -0.001 0.000 0.240 103 M C 2.063 178.572 176.300 0.349 0.000 1.123 103 M CA 0.845 56.310 55.300 0.274 0.000 1.060 103 M CB -1.532 31.134 32.600 0.110 0.000 1.535 103 M HN 0.541 nan 8.290 nan 0.000 0.507 104 S N -1.004 114.849 115.700 0.256 0.000 2.522 104 S HA 0.255 4.725 4.470 -0.001 0.000 0.227 104 S C 1.470 176.161 174.600 0.152 0.000 0.986 104 S CA 0.392 58.709 58.200 0.194 0.000 0.929 104 S CB -0.493 62.778 63.200 0.118 0.000 0.769 104 S HN 0.592 nan 8.310 nan 0.000 0.529 105 G N 1.582 110.381 108.800 -0.002 0.000 2.583 105 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.292 105 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.292 105 G C 0.823 175.604 174.900 -0.199 0.000 1.203 105 G CA 0.087 44.908 45.100 -0.465 0.000 0.987 105 G HN 1.233 nan 8.290 nan 0.000 0.554 106 G N 0.960 109.613 108.800 -0.246 0.000 2.920 106 G HA2 0.402 4.361 3.960 -0.001 0.000 0.208 106 G HA3 0.402 4.361 3.960 -0.001 0.000 0.208 106 G C 1.670 176.557 174.900 -0.021 0.000 1.159 106 G CA 1.532 46.505 45.100 -0.212 0.000 0.784 106 G HN 1.650 nan 8.290 nan 0.000 0.535 107 G N 1.977 110.780 108.800 0.004 0.000 2.491 107 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 107 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 107 G C 0.137 175.068 174.900 0.052 0.000 1.180 107 G CA 1.063 46.182 45.100 0.032 0.000 0.774 107 G HN 0.446 nan 8.290 nan 0.000 0.562 108 P HA 0.232 nan 4.420 nan 0.000 0.237 108 P C 0.905 178.254 177.300 0.081 0.000 1.178 108 P CA 1.137 64.275 63.100 0.063 0.000 0.766 108 P CB 0.021 31.758 31.700 0.061 0.000 0.876 109 G N 0.207 109.096 108.800 0.149 0.000 2.661 109 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.685 109 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.685 109 G C -2.346 172.612 174.900 0.097 0.000 1.298 109 G CA -0.382 44.807 45.100 0.149 0.000 0.855 109 G HN -0.139 nan 8.290 nan 0.000 0.560 110 P HA 0.004 nan 4.420 nan 0.000 0.233 110 P C 1.834 179.067 177.300 -0.111 0.000 1.167 110 P CA 1.775 64.684 63.100 -0.318 0.000 0.770 110 P CB -0.075 31.261 31.700 -0.608 0.000 0.837 111 S N -1.697 113.968 115.700 -0.058 0.000 2.481 111 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 111 S C 1.050 175.653 174.600 0.005 0.000 0.996 111 S CA -0.109 58.076 58.200 -0.025 0.000 0.942 111 S CB -1.474 61.715 63.200 -0.017 0.000 0.768 111 S HN 0.216 nan 8.310 nan 0.000 0.520 112 c N 3.933 122.551 118.600 0.030 0.000 2.373 112 c HA 0.655 5.224 4.570 -0.001 0.000 0.354 112 c C 1.751 175.870 174.090 0.049 0.000 1.249 112 c CA 0.155 56.511 56.329 0.045 0.000 1.784 112 c CB -0.267 42.281 42.510 0.063 0.000 2.408 112 c HN 0.640 nan 8.230 nan 0.000 0.542 113 T N 1.462 116.035 114.554 0.031 0.000 3.044 113 T HA 0.126 4.475 4.350 -0.001 0.000 0.260 113 T C 0.349 175.045 174.700 -0.007 0.000 1.019 113 T CA -0.210 61.901 62.100 0.019 0.000 0.921 113 T CB -0.533 68.340 68.868 0.009 0.000 1.053 113 T HN 0.701 nan 8.240 nan 0.000 0.533 114 N N 4.014 122.718 118.700 0.006 0.000 2.440 114 N HA 0.128 4.867 4.740 -0.001 0.000 0.265 114 N C -1.620 173.841 175.510 -0.081 0.000 1.239 114 N CA -1.589 51.454 53.050 -0.011 0.000 0.909 114 N CB 1.120 39.634 38.487 0.045 0.000 1.066 114 N HN 0.119 nan 8.380 nan 0.000 0.474 115 P HA 0.086 nan 4.420 nan 0.000 0.275 115 P C -0.871 176.181 177.300 -0.414 0.000 1.310 115 P CA 0.092 63.001 63.100 -0.319 0.000 0.904 115 P CB 0.029 31.481 31.700 -0.413 0.000 1.381 116 Y N 2.723 122.931 120.300 -0.152 0.000 2.323 116 Y HA 0.362 4.913 4.550 0.001 0.000 0.331 116 Y C -1.649 174.103 175.900 -0.247 0.000 1.092 116 Y CA -2.918 55.041 58.100 -0.236 0.000 1.150 116 Y CB 0.623 38.989 38.460 -0.157 0.000 1.200 116 Y HN -0.074 nan 8.280 nan 0.000 0.472 117 P HA 0.007 nan 4.420 nan 0.000 0.271 117 P C -0.853 176.419 177.300 -0.046 0.000 1.218 117 P CA -0.318 62.679 63.100 -0.171 0.000 0.780 117 P CB 0.941 32.414 31.700 -0.378 0.000 0.901 118 N N 1.121 119.824 118.700 0.005 0.000 2.366 118 N HA 0.161 4.901 4.740 -0.001 0.000 0.277 118 N C 1.231 176.751 175.510 0.016 0.000 1.275 118 N CA -0.212 52.846 53.050 0.014 0.000 0.964 118 N CB -0.693 37.813 38.487 0.031 0.000 1.167 118 N HN 0.328 nan 8.380 nan 0.000 0.568 119 A N -0.629 122.199 122.820 0.013 0.000 1.908 119 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 119 A C 1.979 179.584 177.584 0.034 0.000 1.181 119 A CA 1.703 53.751 52.037 0.018 0.000 0.627 119 A CB -0.866 18.140 19.000 0.010 0.000 0.818 119 A HN 0.710 nan 8.150 nan 0.000 0.445 120 Q N -0.049 119.772 119.800 0.034 0.000 2.083 120 Q HA -0.090 4.250 4.340 -0.001 0.000 0.198 120 Q C 1.855 177.889 176.000 0.057 0.000 0.969 120 Q CA 1.749 57.574 55.803 0.036 0.000 0.838 120 Q CB -0.354 28.397 28.738 0.022 0.000 0.900 120 Q HN 0.806 nan 8.270 nan 0.000 0.436 121 E N 0.336 120.579 120.200 0.072 0.000 2.077 121 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 121 E C 2.053 178.758 176.600 0.175 0.000 0.989 121 E CA 0.907 57.380 56.400 0.122 0.000 0.800 121 E CB -0.088 29.692 29.700 0.132 0.000 0.746 121 E HN 0.257 nan 8.360 nan 0.000 0.452 122 R N 0.363 120.947 120.500 0.141 0.000 2.083 122 R HA -0.107 4.232 4.340 -0.001 0.000 0.237 122 R C 2.632 179.017 176.300 0.142 0.000 1.137 122 R CA 1.358 57.556 56.100 0.164 0.000 0.951 122 R CB -0.475 29.882 30.300 0.095 0.000 0.851 122 R HN 0.012 nan 8.270 nan 0.000 0.434 123 S N 0.349 116.107 115.700 0.097 0.000 2.382 123 S HA -0.111 4.358 4.470 -0.001 0.000 0.228 123 S C 1.928 176.583 174.600 0.091 0.000 1.027 123 S CA 1.154 59.403 58.200 0.081 0.000 0.991 123 S CB -0.007 63.225 63.200 0.054 0.000 0.823 123 S HN 0.259 nan 8.310 nan 0.000 0.469 124 R N 0.100 120.656 120.500 0.093 0.000 2.075 124 R HA -0.015 4.324 4.340 -0.001 0.000 0.232 124 R C 2.258 178.633 176.300 0.126 0.000 1.126 124 R CA 1.457 57.607 56.100 0.084 0.000 0.963 124 R CB -0.701 29.637 30.300 0.064 0.000 0.858 124 R HN 0.329 nan 8.270 nan 0.000 0.435 125 V N 2.096 122.116 119.914 0.177 0.000 2.343 125 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 125 V C 1.891 178.159 176.094 0.290 0.000 1.051 125 V CA 1.704 64.151 62.300 0.246 0.000 1.036 125 V CB -0.565 31.386 31.823 0.214 0.000 0.654 125 V HN 0.330 nan 8.190 nan 0.000 0.451 126 N N 0.544 119.367 118.700 0.205 0.000 2.104 126 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 126 N C 1.868 177.481 175.510 0.171 0.000 1.024 126 N CA 1.782 54.943 53.050 0.184 0.000 0.853 126 N CB -0.440 38.123 38.487 0.126 0.000 1.008 126 N HN 0.513 nan 8.380 nan 0.000 0.424 127 A N 0.959 123.852 122.820 0.122 0.000 1.930 127 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 127 A C 2.361 179.978 177.584 0.056 0.000 1.175 127 A CA 0.722 52.805 52.037 0.076 0.000 0.627 127 A CB -0.622 18.404 19.000 0.043 0.000 0.815 127 A HN 0.220 nan 8.150 nan 0.000 0.443 128 L N -2.906 118.352 121.223 0.059 0.000 2.265 128 L HA -0.157 4.183 4.340 -0.001 0.000 0.215 128 L C 1.793 178.540 176.870 -0.204 0.000 1.117 128 L CA 0.781 55.566 54.840 -0.093 0.000 0.782 128 L CB -0.246 41.751 42.059 -0.104 0.000 0.914 128 L HN 0.636 nan 8.230 nan 0.000 0.441 129 W N -1.926 119.422 121.300 0.080 0.000 3.132 129 W HA 0.320 4.979 4.660 -0.001 0.000 0.364 129 W C 2.093 178.650 176.519 0.064 0.000 1.129 129 W CA 0.164 57.564 57.345 0.091 0.000 1.815 129 W CB -0.037 29.437 29.460 0.022 0.000 1.099 129 W HN -0.040 nan 8.180 nan 0.000 0.605 130 A N 0.932 123.861 122.820 0.181 0.000 1.940 130 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 130 A C 1.571 179.214 177.584 0.097 0.000 1.176 130 A CA 1.494 53.605 52.037 0.122 0.000 0.631 130 A CB -0.371 18.673 19.000 0.073 0.000 0.814 130 A HN 0.263 nan 8.150 nan 0.000 0.446 131 N N -0.318 118.424 118.700 0.070 0.000 2.328 131 N HA 0.348 5.087 4.740 -0.001 0.000 0.247 131 N C 0.605 176.162 175.510 0.078 0.000 1.165 131 N CA 0.800 53.881 53.050 0.051 0.000 0.873 131 N CB 0.634 39.123 38.487 0.003 0.000 1.125 131 N HN 0.627 nan 8.380 nan 0.000 0.513 132 G N 0.000 108.897 108.800 0.161 0.000 5.446 132 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 132 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 132 G CA 0.000 45.246 45.100 0.243 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925