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 2cdp_1_A DATA FIRST_RESID 1 DATA SEQUENCE STASIAVEAE NFNAVGGTFS DGQAQPVSVY TVNGNTAINY VNQGDYADYT DATA SEQUENCE IAVAQAGNYT ISYQAGSGVT GGSIEFLVNE NGSWASKTVT AVPNQGWDNF DATA SEQUENCE QPLNGGSVYL SAGTHQVRLH GAGSNNWQWN LDKFTLSN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.557 174.600 -0.072 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 2 T N 3.279 117.799 114.554 -0.057 0.000 2.934 2 T HA 0.585 4.935 4.350 0.000 0.000 0.306 2 T C 0.124 174.802 174.700 -0.037 0.000 1.042 2 T CA 1.030 63.095 62.100 -0.059 0.000 1.145 2 T CB 0.889 69.736 68.868 -0.035 0.000 0.982 2 T HN 1.272 nan 8.240 nan 0.000 0.544 3 A N 2.103 124.904 122.820 -0.032 0.000 2.599 3 A HA 0.703 5.023 4.320 0.000 0.000 0.294 3 A C -0.622 177.015 177.584 0.089 0.000 1.055 3 A CA -0.759 51.306 52.037 0.048 0.000 0.683 3 A CB 1.820 20.894 19.000 0.123 0.000 1.278 3 A HN 0.727 nan 8.150 nan 0.000 0.412 4 S N 0.699 116.460 115.700 0.101 0.000 2.603 4 S HA 0.689 5.159 4.470 0.000 0.000 0.274 4 S C -1.557 173.067 174.600 0.041 0.000 1.168 4 S CA -0.406 57.839 58.200 0.075 0.000 0.963 4 S CB 0.401 63.615 63.200 0.024 0.000 1.078 4 S HN 0.742 nan 8.310 nan 0.000 0.477 5 I N 3.886 124.464 120.570 0.014 0.000 2.439 5 I HA 0.568 4.738 4.170 0.000 0.000 0.283 5 I C 0.053 176.089 176.117 -0.136 0.000 1.023 5 I CA -0.737 60.526 61.300 -0.061 0.000 1.100 5 I CB 1.691 39.634 38.000 -0.095 0.000 1.238 5 I HN 0.709 nan 8.210 nan 0.000 0.445 6 A N 6.527 129.254 122.820 -0.155 0.000 2.290 6 A HA 0.820 5.140 4.320 0.000 0.000 0.310 6 A C -0.544 176.843 177.584 -0.329 0.000 1.202 6 A CA -0.456 51.447 52.037 -0.223 0.000 0.837 6 A CB 1.045 19.960 19.000 -0.142 0.000 1.139 6 A HN 0.457 nan 8.150 nan 0.000 0.509 7 V N 3.318 122.883 119.914 -0.582 0.000 2.444 7 V HA 0.288 4.408 4.120 0.000 0.000 0.294 7 V C -0.419 175.389 176.094 -0.476 0.000 1.022 7 V CA -0.820 61.089 62.300 -0.652 0.000 0.850 7 V CB 1.600 32.703 31.823 -1.201 0.000 0.992 7 V HN 0.904 nan 8.190 nan 0.000 0.426 8 E N 2.813 122.888 120.200 -0.209 0.000 2.257 8 E HA 0.293 4.643 4.350 0.000 0.000 0.278 8 E C 1.141 177.784 176.600 0.071 0.000 1.049 8 E CA 0.202 56.556 56.400 -0.076 0.000 0.876 8 E CB 1.809 31.484 29.700 -0.041 0.000 1.035 8 E HN 0.772 nan 8.360 nan 0.000 0.419 9 A N 4.671 127.582 122.820 0.152 0.000 1.940 9 A HA -0.230 4.090 4.320 0.000 0.000 0.219 9 A C 1.709 179.632 177.584 0.566 0.000 1.176 9 A CA 1.639 53.928 52.037 0.420 0.000 0.631 9 A CB -0.327 18.913 19.000 0.400 0.000 0.814 9 A HN 0.644 nan 8.150 nan 0.000 0.446 10 E N 0.085 120.466 120.200 0.302 0.000 2.409 10 E HA -0.145 4.205 4.350 0.000 0.000 0.198 10 E C 0.002 176.505 176.600 -0.163 0.000 1.024 10 E CA 0.859 57.360 56.400 0.168 0.000 0.861 10 E CB -0.546 29.203 29.700 0.082 0.000 0.788 10 E HN 0.493 nan 8.360 nan 0.000 0.521 11 N N 1.236 119.960 118.700 0.040 0.000 2.327 11 N HA 0.111 4.851 4.740 0.000 0.000 0.231 11 N C -0.408 175.105 175.510 0.005 0.000 1.130 11 N CA -0.288 52.726 53.050 -0.060 0.000 0.845 11 N CB -0.406 38.103 38.487 0.036 0.000 1.073 11 N HN 0.188 nan 8.380 nan 0.000 0.496 12 F N -0.810 119.212 119.950 0.120 0.000 2.539 12 F HA 0.205 4.732 4.527 0.000 0.000 0.340 12 F C 1.380 177.090 175.800 -0.149 0.000 1.185 12 F CA -0.655 57.136 58.000 -0.347 0.000 1.333 12 F CB 0.330 39.045 39.000 -0.476 0.000 1.152 12 F HN -0.215 nan 8.300 nan 0.000 0.602 13 N N 0.807 119.550 118.700 0.073 0.000 2.300 13 N HA 0.263 5.003 4.740 0.000 0.000 0.179 13 N C -0.125 175.508 175.510 0.206 0.000 1.016 13 N CA 1.088 54.205 53.050 0.111 0.000 0.876 13 N CB 0.116 38.659 38.487 0.093 0.000 0.979 13 N HN 0.816 nan 8.380 nan 0.000 0.432 14 A N -0.778 122.184 122.820 0.237 0.000 2.605 14 A HA 0.597 4.917 4.320 0.000 0.000 0.294 14 A C -1.239 176.265 177.584 -0.132 0.000 1.062 14 A CA -0.685 51.432 52.037 0.133 0.000 0.682 14 A CB 0.881 19.947 19.000 0.111 0.000 1.278 14 A HN -0.027 nan 8.150 nan 0.000 0.410 15 V N -1.459 118.252 119.914 -0.338 0.000 3.040 15 V HA 1.065 5.185 4.120 0.000 0.000 0.312 15 V C 0.085 175.783 176.094 -0.659 0.000 1.115 15 V CA -0.051 61.861 62.300 -0.646 0.000 0.998 15 V CB 1.445 32.731 31.823 -0.895 0.000 1.042 15 V HN 2.222 nan 8.190 nan 0.000 0.433 16 G N -0.609 107.506 108.800 -1.142 0.000 2.677 16 G HA2 0.940 4.900 3.960 0.000 0.000 0.291 16 G HA3 0.940 4.900 3.960 0.000 0.000 0.291 16 G C -0.444 173.969 174.900 -0.811 0.000 1.435 16 G CA -0.209 44.267 45.100 -1.040 0.000 0.826 16 G HN 2.087 nan 8.290 nan 0.000 0.491 17 G N -1.559 107.047 108.800 -0.324 0.000 2.343 17 G HA2 0.513 4.473 3.960 0.000 0.000 0.298 17 G HA3 0.513 4.473 3.960 0.000 0.000 0.298 17 G C 0.358 175.214 174.900 -0.075 0.000 1.644 17 G CA 0.893 45.904 45.100 -0.148 0.000 0.958 17 G HN 1.533 nan 8.290 nan 0.000 0.702 18 T N -1.116 113.428 114.554 -0.016 0.000 3.031 18 T HA 0.268 4.618 4.350 0.000 0.000 0.254 18 T C 1.169 175.853 174.700 -0.027 0.000 1.060 18 T CA 0.371 62.459 62.100 -0.019 0.000 1.135 18 T CB 0.003 68.868 68.868 -0.004 0.000 0.896 18 T HN 0.817 nan 8.240 nan 0.000 0.472 19 F N 3.902 123.759 119.950 -0.155 0.000 2.602 19 F HA 0.266 4.793 4.527 0.000 0.000 0.385 19 F C 0.069 175.765 175.800 -0.174 0.000 1.063 19 F CA -0.335 57.550 58.000 -0.190 0.000 1.233 19 F CB 0.323 39.145 39.000 -0.296 0.000 1.067 19 F HN 0.011 nan 8.300 nan 0.000 0.564 20 S N 5.265 120.631 115.700 -0.556 0.000 2.416 20 S HA 0.064 4.534 4.470 0.000 0.000 0.302 20 S C 0.339 174.853 174.600 -0.143 0.000 1.120 20 S CA -0.337 57.683 58.200 -0.300 0.000 1.067 20 S CB 0.124 63.133 63.200 -0.317 0.000 1.057 20 S HN 0.683 nan 8.310 nan 0.000 0.518 21 D N 1.297 121.731 120.400 0.057 0.000 2.433 21 D HA 0.199 4.839 4.640 0.000 0.000 0.211 21 D C 1.238 177.589 176.300 0.085 0.000 1.114 21 D CA 0.135 54.257 54.000 0.203 0.000 0.837 21 D CB -0.357 40.603 40.800 0.267 0.000 0.984 21 D HN 0.616 nan 8.370 nan 0.000 0.505 22 G N 0.090 108.885 108.800 -0.010 0.000 2.155 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 22 G C 0.151 174.985 174.900 -0.110 0.000 0.983 22 G CA 0.320 45.394 45.100 -0.044 0.000 0.676 22 G HN 0.390 nan 8.290 nan 0.000 0.528 23 Q N -0.899 118.799 119.800 -0.169 0.000 2.180 23 Q HA 0.764 5.104 4.340 0.000 0.000 0.241 23 Q C 1.595 177.509 176.000 -0.145 0.000 0.970 23 Q CA 0.027 55.691 55.803 -0.233 0.000 0.919 23 Q CB 0.921 29.416 28.738 -0.405 0.000 1.222 23 Q HN 0.513 nan 8.270 nan 0.000 0.482 24 A N 0.572 123.317 122.820 -0.125 0.000 1.898 24 A HA -0.104 4.216 4.320 0.000 0.000 0.216 24 A C 0.647 178.184 177.584 -0.077 0.000 1.181 24 A CA 1.338 53.328 52.037 -0.079 0.000 0.620 24 A CB 0.205 19.173 19.000 -0.054 0.000 0.819 24 A HN 0.514 nan 8.150 nan 0.000 0.442 25 Q N -1.892 117.852 119.800 -0.093 0.000 2.348 25 Q HA 0.358 4.698 4.340 0.000 0.000 0.271 25 Q C -2.225 173.689 176.000 -0.144 0.000 1.067 25 Q CA -2.152 53.591 55.803 -0.100 0.000 0.839 25 Q CB 1.308 30.009 28.738 -0.062 0.000 1.354 25 Q HN 0.052 nan 8.270 nan 0.000 0.447 26 P HA -0.046 nan 4.420 nan 0.000 0.225 26 P C -0.097 177.078 177.300 -0.208 0.000 1.148 26 P CA 0.792 63.776 63.100 -0.193 0.000 0.779 26 P CB 0.411 31.963 31.700 -0.247 0.000 0.780 27 V N -1.272 118.503 119.914 -0.232 0.000 2.760 27 V HA 0.356 4.477 4.120 0.000 0.000 0.309 27 V C -0.096 175.944 176.094 -0.089 0.000 1.077 27 V CA -0.489 61.699 62.300 -0.185 0.000 0.910 27 V CB 2.389 34.018 31.823 -0.323 0.000 1.008 27 V HN -0.180 nan 8.190 nan 0.000 0.424 28 S N 1.920 117.655 115.700 0.058 0.000 2.689 28 S HA 0.817 5.287 4.470 0.000 0.000 0.306 28 S C -0.731 174.039 174.600 0.284 0.000 1.104 28 S CA -0.661 57.620 58.200 0.136 0.000 0.973 28 S CB 2.211 65.448 63.200 0.061 0.000 1.121 28 S HN 0.467 nan 8.310 nan 0.000 0.523 29 V N 2.254 122.347 119.914 0.298 0.000 2.555 29 V HA 0.654 4.774 4.120 0.000 0.000 0.302 29 V C -0.938 175.388 176.094 0.388 0.000 1.038 29 V CA -0.575 61.932 62.300 0.345 0.000 0.887 29 V CB 0.916 32.892 31.823 0.255 0.000 0.991 29 V HN 0.930 nan 8.190 nan 0.000 0.434 30 Y N 1.329 121.731 120.300 0.171 0.000 2.689 30 Y HA 0.869 5.419 4.550 0.000 0.000 0.333 30 Y C -0.673 175.315 175.900 0.146 0.000 1.190 30 Y CA -0.902 57.287 58.100 0.149 0.000 1.063 30 Y CB 2.101 40.657 38.460 0.159 0.000 1.294 30 Y HN 0.417 nan 8.280 nan 0.000 0.466 31 T N 2.025 116.525 114.554 -0.090 0.000 2.893 31 T HA 0.595 4.945 4.350 0.000 0.000 0.293 31 T C -1.853 172.775 174.700 -0.120 0.000 1.027 31 T CA -0.740 61.251 62.100 -0.183 0.000 0.988 31 T CB 1.684 70.531 68.868 -0.034 0.000 1.043 31 T HN 0.763 nan 8.240 nan 0.000 0.461 32 V N 3.891 123.738 119.914 -0.112 0.000 2.711 32 V HA 0.416 4.536 4.120 0.000 0.000 0.304 32 V C -0.964 175.172 176.094 0.069 0.000 1.097 32 V CA -0.698 61.625 62.300 0.039 0.000 0.906 32 V CB 1.557 33.456 31.823 0.126 0.000 1.015 32 V HN 0.951 nan 8.190 nan 0.000 0.427 33 N N 4.579 123.318 118.700 0.066 0.000 2.721 33 N HA -0.199 4.541 4.740 0.000 0.000 0.249 33 N C 1.101 176.641 175.510 0.051 0.000 1.072 33 N CA 1.976 55.064 53.050 0.063 0.000 0.710 33 N CB -1.276 37.261 38.487 0.084 0.000 0.993 33 N HN 1.885 nan 8.380 nan 0.000 0.547 34 G N -1.286 107.532 108.800 0.031 0.000 2.212 34 G HA2 -0.369 3.591 3.960 0.000 0.000 0.266 34 G HA3 -0.369 3.591 3.960 0.000 0.000 0.266 34 G C -0.025 174.874 174.900 -0.002 0.000 0.978 34 G CA 0.515 45.624 45.100 0.015 0.000 0.632 34 G HN 0.625 nan 8.290 nan 0.000 0.537 35 N N 1.294 119.997 118.700 0.005 0.000 2.414 35 N HA 0.493 5.233 4.740 0.000 0.000 0.256 35 N C -0.294 175.147 175.510 -0.117 0.000 1.029 35 N CA 0.063 53.088 53.050 -0.041 0.000 0.948 35 N CB 1.066 39.569 38.487 0.028 0.000 1.102 35 N HN 0.123 nan 8.380 nan 0.000 0.496 36 T N 1.664 116.146 114.554 -0.120 0.000 2.845 36 T HA 0.650 5.000 4.350 0.000 0.000 0.288 36 T C -0.124 174.498 174.700 -0.131 0.000 0.980 36 T CA -0.410 61.619 62.100 -0.117 0.000 1.071 36 T CB 1.122 69.962 68.868 -0.046 0.000 0.941 36 T HN 0.565 nan 8.240 nan 0.000 0.487 37 A N 2.759 125.515 122.820 -0.107 0.000 2.593 37 A HA 0.841 5.161 4.320 0.000 0.000 0.290 37 A C -0.744 177.039 177.584 0.331 0.000 1.126 37 A CA -1.041 51.022 52.037 0.044 0.000 0.695 37 A CB 1.094 20.095 19.000 0.003 0.000 1.290 37 A HN 0.949 nan 8.150 nan 0.000 0.414 38 I N -0.149 120.681 120.570 0.434 0.000 2.428 38 I HA 0.723 4.893 4.170 0.000 0.000 0.296 38 I C -0.384 176.026 176.117 0.488 0.000 0.985 38 I CA -0.629 60.953 61.300 0.471 0.000 1.260 38 I CB 1.499 39.754 38.000 0.425 0.000 1.389 38 I HN 0.805 nan 8.210 nan 0.000 0.484 39 N N 3.144 122.052 118.700 0.347 0.000 3.387 39 N HA 0.320 5.060 4.740 0.000 0.000 0.322 39 N C -0.416 175.163 175.510 0.116 0.000 1.588 39 N CA -0.995 52.127 53.050 0.119 0.000 0.778 39 N CB 0.135 38.473 38.487 -0.248 0.000 1.883 39 N HN 0.799 nan 8.380 nan 0.000 0.628 40 Y N -1.802 118.419 120.300 -0.132 0.000 3.491 40 Y HA -0.166 4.384 4.550 0.000 0.000 0.215 40 Y C -0.320 175.450 175.900 -0.218 0.000 1.219 40 Y CA 0.378 58.449 58.100 -0.049 0.000 1.485 40 Y CB -1.708 36.728 38.460 -0.040 0.000 1.450 40 Y HN 0.327 nan 8.280 nan 0.000 0.603 41 V N 1.243 121.032 119.914 -0.209 0.000 2.389 41 V HA 0.167 4.287 4.120 0.000 0.000 0.264 41 V C 0.492 176.232 176.094 -0.590 0.000 1.049 41 V CA -0.460 61.555 62.300 -0.475 0.000 0.932 41 V CB 0.909 32.215 31.823 -0.862 0.000 1.011 41 V HN 0.319 nan 8.190 nan 0.000 0.475 42 N N 2.586 120.894 118.700 -0.655 0.000 2.502 42 N HA 0.361 5.101 4.740 0.000 0.000 0.280 42 N C -0.212 174.942 175.510 -0.593 0.000 1.223 42 N CA -0.836 51.692 53.050 -0.870 0.000 0.966 42 N CB 0.608 38.366 38.487 -1.215 0.000 1.203 42 N HN 0.733 nan 8.380 nan 0.000 0.565 43 Q N 0.165 119.638 119.800 -0.545 0.000 2.263 43 Q HA 0.152 4.492 4.340 0.000 0.000 0.289 43 Q C 0.626 176.519 176.000 -0.179 0.000 1.061 43 Q CA 0.991 56.610 55.803 -0.306 0.000 0.927 43 Q CB -0.059 28.556 28.738 -0.205 0.000 1.154 43 Q HN 0.873 nan 8.270 nan 0.000 0.378 44 G N 3.576 112.301 108.800 -0.126 0.000 2.225 44 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 44 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 44 G C -0.285 174.711 174.900 0.161 0.000 0.988 44 G CA 0.132 45.306 45.100 0.123 0.000 0.625 44 G HN 0.699 nan 8.290 nan 0.000 0.527 45 D N 0.167 120.537 120.400 -0.050 0.000 2.357 45 D HA 0.579 5.219 4.640 0.000 0.000 0.242 45 D C 0.449 176.779 176.300 0.051 0.000 1.153 45 D CA 0.971 54.896 54.000 -0.124 0.000 0.918 45 D CB 0.542 41.161 40.800 -0.302 0.000 1.181 45 D HN 0.688 nan 8.370 nan 0.000 0.435 46 Y N -2.239 118.013 120.300 -0.081 0.000 2.638 46 Y HA 0.693 5.243 4.550 -0.000 0.000 0.335 46 Y C -1.713 174.107 175.900 -0.132 0.000 1.155 46 Y CA -1.536 56.535 58.100 -0.049 0.000 1.046 46 Y CB 0.996 39.396 38.460 -0.100 0.000 1.303 46 Y HN 0.346 nan 8.280 nan 0.000 0.460 47 A N 1.727 124.628 122.820 0.135 0.000 2.381 47 A HA 0.662 4.982 4.320 0.000 0.000 0.299 47 A C -1.849 175.722 177.584 -0.021 0.000 1.049 47 A CA -0.686 51.306 52.037 -0.075 0.000 0.715 47 A CB 1.032 20.041 19.000 0.015 0.000 1.222 47 A HN 0.685 nan 8.150 nan 0.000 0.428 48 D N 0.825 121.148 120.400 -0.128 0.000 2.163 48 D HA 0.629 5.269 4.640 0.000 0.000 0.248 48 D C -1.193 174.929 176.300 -0.296 0.000 1.035 48 D CA 0.679 54.651 54.000 -0.046 0.000 0.872 48 D CB 1.054 41.947 40.800 0.154 0.000 1.183 48 D HN 0.416 nan 8.370 nan 0.000 0.445 49 Y N -0.353 120.099 120.300 0.252 0.000 2.492 49 Y HA 0.369 4.919 4.550 0.000 0.000 0.346 49 Y C 0.269 176.290 175.900 0.203 0.000 0.997 49 Y CA -0.870 57.378 58.100 0.247 0.000 1.025 49 Y CB 2.211 40.861 38.460 0.317 0.000 1.263 49 Y HN 0.028 nan 8.280 nan 0.000 0.454 50 T N 4.705 119.434 114.554 0.292 0.000 2.771 50 T HA 0.648 4.998 4.350 0.000 0.000 0.281 50 T C -0.560 174.250 174.700 0.184 0.000 0.982 50 T CA -0.427 61.793 62.100 0.199 0.000 0.978 50 T CB 0.180 69.122 68.868 0.123 0.000 0.930 50 T HN 0.360 nan 8.240 nan 0.000 0.447 51 I N 2.619 123.292 120.570 0.170 0.000 2.447 51 I HA 0.542 4.712 4.170 0.000 0.000 0.287 51 I C 0.188 176.362 176.117 0.095 0.000 1.023 51 I CA -1.174 60.206 61.300 0.133 0.000 1.083 51 I CB 1.691 39.788 38.000 0.162 0.000 1.245 51 I HN 0.618 nan 8.210 nan 0.000 0.434 52 A N 6.422 129.270 122.820 0.046 0.000 2.328 52 A HA 0.688 5.008 4.320 0.000 0.000 0.284 52 A C -0.438 177.161 177.584 0.025 0.000 1.160 52 A CA -0.301 51.748 52.037 0.020 0.000 0.818 52 A CB 0.727 19.730 19.000 0.006 0.000 1.087 52 A HN 0.479 nan 8.150 nan 0.000 0.504 53 V N 2.910 122.847 119.914 0.039 0.000 2.380 53 V HA 0.407 4.527 4.120 0.000 0.000 0.286 53 V C 0.992 177.122 176.094 0.059 0.000 1.015 53 V CA 0.193 62.517 62.300 0.041 0.000 0.834 53 V CB 0.847 32.718 31.823 0.079 0.000 1.009 53 V HN 1.145 nan 8.190 nan 0.000 0.428 54 A N 3.925 126.781 122.820 0.060 0.000 1.930 54 A HA 0.016 4.336 4.320 0.000 0.000 0.215 54 A C 1.198 178.828 177.584 0.077 0.000 1.176 54 A CA 0.926 52.996 52.037 0.056 0.000 0.632 54 A CB 0.029 19.055 19.000 0.045 0.000 0.819 54 A HN 0.713 nan 8.150 nan 0.000 0.445 55 Q N 0.038 119.910 119.800 0.120 0.000 2.348 55 Q HA 0.630 4.970 4.340 0.000 0.000 0.265 55 Q C -0.479 175.624 176.000 0.171 0.000 0.998 55 Q CA -0.060 55.817 55.803 0.124 0.000 0.831 55 Q CB 1.073 29.877 28.738 0.110 0.000 1.251 55 Q HN 0.415 nan 8.270 nan 0.000 0.456 56 A N 2.821 125.709 122.820 0.114 0.000 2.445 56 A HA 0.729 5.049 4.320 0.000 0.000 0.242 56 A C 0.395 178.010 177.584 0.052 0.000 1.075 56 A CA 0.703 52.790 52.037 0.083 0.000 0.777 56 A CB 0.096 19.171 19.000 0.125 0.000 1.013 56 A HN 1.053 nan 8.150 nan 0.000 0.493 57 G N 0.283 109.048 108.800 -0.059 0.000 2.328 57 G HA2 0.349 4.309 3.960 0.000 0.000 0.295 57 G HA3 0.349 4.309 3.960 0.000 0.000 0.295 57 G C -1.341 173.537 174.900 -0.036 0.000 1.413 57 G CA -0.799 44.265 45.100 -0.060 0.000 0.817 57 G HN 0.769 nan 8.290 nan 0.000 0.546 58 N N 0.164 118.904 118.700 0.066 0.000 2.602 58 N HA 0.386 5.126 4.740 0.000 0.000 0.238 58 N C -0.816 174.674 175.510 -0.034 0.000 1.084 58 N CA -0.271 52.853 53.050 0.123 0.000 0.952 58 N CB -0.308 38.258 38.487 0.132 0.000 1.244 58 N HN 0.373 nan 8.380 nan 0.000 0.512 59 Y N 0.893 121.141 120.300 -0.087 0.000 2.346 59 Y HA 0.136 4.686 4.550 -0.000 0.000 0.330 59 Y C 1.299 177.121 175.900 -0.130 0.000 1.178 59 Y CA -0.090 57.947 58.100 -0.105 0.000 1.331 59 Y CB 0.875 39.261 38.460 -0.123 0.000 1.253 59 Y HN 0.216 nan 8.280 nan 0.000 0.529 60 T N 4.914 119.475 114.554 0.013 0.000 2.845 60 T HA 0.442 4.792 4.350 0.000 0.000 0.288 60 T C -0.122 174.526 174.700 -0.086 0.000 0.980 60 T CA -0.521 61.544 62.100 -0.057 0.000 1.071 60 T CB 0.290 69.122 68.868 -0.059 0.000 0.941 60 T HN 0.338 nan 8.240 nan 0.000 0.487 61 I N 3.261 123.709 120.570 -0.203 0.000 2.331 61 I HA 0.366 4.536 4.170 0.000 0.000 0.292 61 I C 0.425 176.336 176.117 -0.343 0.000 0.998 61 I CA -0.446 60.657 61.300 -0.327 0.000 1.267 61 I CB 1.256 38.910 38.000 -0.577 0.000 1.386 61 I HN 0.629 nan 8.210 nan 0.000 0.476 62 S N 5.397 120.917 115.700 -0.301 0.000 2.532 62 S HA 0.657 5.127 4.470 0.000 0.000 0.299 62 S C -1.096 173.351 174.600 -0.255 0.000 1.105 62 S CA -0.776 57.276 58.200 -0.246 0.000 1.018 62 S CB 1.137 64.284 63.200 -0.089 0.000 1.021 62 S HN 0.353 nan 8.310 nan 0.000 0.483 63 Y N 0.853 121.177 120.300 0.040 0.000 2.420 63 Y HA 0.494 5.044 4.550 0.000 0.000 0.334 63 Y C 0.481 176.408 175.900 0.045 0.000 1.094 63 Y CA -0.964 57.165 58.100 0.048 0.000 1.126 63 Y CB 1.274 39.710 38.460 -0.039 0.000 1.217 63 Y HN 0.526 nan 8.280 nan 0.000 0.462 64 Q N 2.481 122.409 119.800 0.214 0.000 2.571 64 Q HA 0.610 4.950 4.340 0.000 0.000 0.222 64 Q C -0.800 175.321 176.000 0.201 0.000 1.167 64 Q CA -0.309 55.582 55.803 0.147 0.000 0.966 64 Q CB 0.982 29.730 28.738 0.017 0.000 1.274 64 Q HN 0.756 nan 8.270 nan 0.000 0.552 65 A N 0.734 123.735 122.820 0.302 0.000 2.423 65 A HA 0.974 5.294 4.320 0.000 0.000 0.304 65 A C -0.278 177.549 177.584 0.404 0.000 1.104 65 A CA -0.369 51.879 52.037 0.351 0.000 0.757 65 A CB 1.968 21.010 19.000 0.070 0.000 1.313 65 A HN 0.531 nan 8.150 nan 0.000 0.423 66 G N -0.753 108.301 108.800 0.424 0.000 2.672 66 G HA2 0.655 4.615 3.960 0.000 0.000 0.292 66 G HA3 0.655 4.615 3.960 0.000 0.000 0.292 66 G C -0.977 174.003 174.900 0.133 0.000 1.375 66 G CA 0.130 45.328 45.100 0.164 0.000 0.890 66 G HN 1.362 nan 8.290 nan 0.000 0.476 67 S N -1.630 113.988 115.700 -0.136 0.000 2.579 67 S HA 0.680 5.151 4.470 0.000 0.000 0.272 67 S C 0.581 174.586 174.600 -0.990 0.000 1.141 67 S CA 0.282 58.168 58.200 -0.523 0.000 0.843 67 S CB 1.592 64.602 63.200 -0.317 0.000 1.122 67 S HN 1.429 nan 8.310 nan 0.000 0.468 68 G N 0.653 108.149 108.800 -2.172 0.000 3.324 68 G HA2 0.450 4.410 3.960 0.000 0.000 0.251 68 G HA3 0.450 4.410 3.960 0.000 0.000 0.251 68 G C 0.087 174.509 174.900 -0.796 0.000 1.072 68 G CA 0.478 44.623 45.100 -1.591 0.000 0.787 68 G HN 1.214 nan 8.290 nan 0.000 0.537 69 V N -3.464 116.062 119.914 -0.647 0.000 3.141 69 V HA 0.805 4.925 4.120 0.000 0.000 0.312 69 V C -0.455 175.539 176.094 -0.167 0.000 1.157 69 V CA -0.855 61.302 62.300 -0.239 0.000 1.041 69 V CB 1.488 33.297 31.823 -0.023 0.000 1.071 69 V HN -0.112 nan 8.190 nan 0.000 0.441 70 T N 1.787 116.294 114.554 -0.080 0.000 2.799 70 T HA 0.673 5.023 4.350 0.000 0.000 0.286 70 T C 0.814 175.508 174.700 -0.009 0.000 0.973 70 T CA 0.717 62.789 62.100 -0.047 0.000 1.035 70 T CB 0.748 69.595 68.868 -0.035 0.000 0.932 70 T HN 2.173 nan 8.240 nan 0.000 0.469 71 G N 2.175 110.976 108.800 0.002 0.000 2.138 71 G HA2 -0.047 3.913 3.960 0.000 0.000 0.193 71 G HA3 -0.047 3.913 3.960 0.000 0.000 0.193 71 G C 0.282 175.206 174.900 0.040 0.000 0.998 71 G CA -0.445 44.666 45.100 0.019 0.000 0.668 71 G HN 1.086 nan 8.290 nan 0.000 0.516 72 G N 0.043 108.885 108.800 0.069 0.000 2.348 72 G HA2 0.767 4.727 3.960 0.000 0.000 0.312 72 G HA3 0.767 4.727 3.960 0.000 0.000 0.312 72 G C 0.064 175.089 174.900 0.209 0.000 1.126 72 G CA 0.572 45.777 45.100 0.176 0.000 0.865 72 G HN 1.589 nan 8.290 nan 0.000 0.474 73 S N 0.948 116.809 115.700 0.269 0.000 2.540 73 S HA 0.604 5.074 4.470 0.000 0.000 0.275 73 S C -0.726 173.961 174.600 0.144 0.000 1.123 73 S CA -0.830 57.440 58.200 0.116 0.000 0.907 73 S CB 1.646 64.877 63.200 0.051 0.000 1.081 73 S HN 0.505 nan 8.310 nan 0.000 0.476 74 I N 2.069 122.476 120.570 -0.272 0.000 2.304 74 I HA 0.356 4.526 4.170 0.000 0.000 0.291 74 I C 0.381 176.419 176.117 -0.130 0.000 1.018 74 I CA -0.236 60.792 61.300 -0.454 0.000 1.260 74 I CB 1.078 38.310 38.000 -1.280 0.000 1.390 74 I HN 0.770 nan 8.210 nan 0.000 0.475 75 E N 6.870 127.096 120.200 0.043 0.000 2.174 75 E HA 0.268 4.619 4.350 0.000 0.000 0.282 75 E C -1.486 175.213 176.600 0.166 0.000 0.992 75 E CA -0.647 55.835 56.400 0.138 0.000 0.803 75 E CB 1.140 30.968 29.700 0.214 0.000 1.090 75 E HN 0.476 nan 8.360 nan 0.000 0.396 76 F N 5.846 125.825 119.950 0.048 0.000 2.404 76 F HA 0.374 4.901 4.527 -0.000 0.000 0.354 76 F C -1.399 174.443 175.800 0.070 0.000 1.122 76 F CA -0.680 57.343 58.000 0.038 0.000 1.080 76 F CB 0.443 39.466 39.000 0.039 0.000 1.131 76 F HN 0.375 nan 8.300 nan 0.000 0.471 77 L N 6.018 127.259 121.223 0.031 0.000 2.323 77 L HA 0.743 5.083 4.340 0.000 0.000 0.265 77 L C -0.977 176.085 176.870 0.320 0.000 1.012 77 L CA -1.040 53.927 54.840 0.211 0.000 0.820 77 L CB 1.903 44.044 42.059 0.136 0.000 1.334 77 L HN 0.279 nan 8.230 nan 0.000 0.427 78 V N 0.603 120.784 119.914 0.446 0.000 2.656 78 V HA 0.407 4.527 4.120 0.000 0.000 0.307 78 V C -0.531 175.643 176.094 0.133 0.000 1.051 78 V CA -0.713 61.799 62.300 0.354 0.000 0.893 78 V CB 1.934 33.902 31.823 0.243 0.000 0.999 78 V HN 0.721 nan 8.190 nan 0.000 0.426 79 N N 3.692 122.160 118.700 -0.386 0.000 2.415 79 N HA 0.130 4.870 4.740 0.000 0.000 0.250 79 N C -0.230 175.056 175.510 -0.372 0.000 1.127 79 N CA -0.034 52.460 53.050 -0.926 0.000 0.945 79 N CB 0.417 37.941 38.487 -1.606 0.000 1.196 79 N HN 0.717 nan 8.380 nan 0.000 0.499 80 E N 2.682 122.751 120.200 -0.218 0.000 2.014 80 E HA 0.134 4.485 4.350 0.000 0.000 0.275 80 E C -0.464 176.071 176.600 -0.108 0.000 0.997 80 E CA -0.438 55.908 56.400 -0.091 0.000 0.804 80 E CB -0.141 29.553 29.700 -0.009 0.000 1.090 80 E HN 0.527 nan 8.360 nan 0.000 0.401 81 N N 2.579 121.216 118.700 -0.106 0.000 2.714 81 N HA -0.254 4.487 4.740 0.000 0.000 0.252 81 N C 0.599 176.037 175.510 -0.120 0.000 1.014 81 N CA 0.440 53.434 53.050 -0.093 0.000 0.735 81 N CB -0.833 37.624 38.487 -0.051 0.000 0.924 81 N HN 0.931 nan 8.380 nan 0.000 0.540 82 G N -1.424 107.261 108.800 -0.193 0.000 2.136 82 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 82 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 82 G C -0.095 174.681 174.900 -0.208 0.000 0.989 82 G CA 0.328 45.305 45.100 -0.204 0.000 0.682 82 G HN 0.878 nan 8.290 nan 0.000 0.522 83 S N -0.719 114.844 115.700 -0.227 0.000 2.647 83 S HA 0.580 5.050 4.470 0.000 0.000 0.300 83 S C -0.199 174.295 174.600 -0.178 0.000 1.129 83 S CA -0.654 57.456 58.200 -0.152 0.000 1.029 83 S CB 0.609 63.777 63.200 -0.053 0.000 1.007 83 S HN 0.426 nan 8.310 nan 0.000 0.484 84 W N 3.592 124.870 121.300 -0.037 0.000 2.264 84 W HA 0.462 5.123 4.660 0.000 0.000 0.331 84 W C 0.556 177.068 176.519 -0.012 0.000 1.364 84 W CA -0.208 57.113 57.345 -0.040 0.000 1.253 84 W CB 0.518 29.922 29.460 -0.095 0.000 1.215 84 W HN 0.793 nan 8.180 nan 0.000 0.561 85 A N 3.384 126.367 122.820 0.271 0.000 2.291 85 A HA 0.484 4.804 4.320 0.000 0.000 0.311 85 A C -0.401 177.314 177.584 0.218 0.000 1.224 85 A CA -0.637 51.513 52.037 0.188 0.000 0.821 85 A CB 1.150 20.233 19.000 0.138 0.000 1.172 85 A HN 0.411 nan 8.150 nan 0.000 0.494 86 S N 1.770 117.573 115.700 0.171 0.000 2.505 86 S HA 0.276 4.746 4.470 0.000 0.000 0.276 86 S C 0.825 175.525 174.600 0.168 0.000 1.274 86 S CA -0.290 58.009 58.200 0.166 0.000 1.053 86 S CB 0.300 63.575 63.200 0.125 0.000 0.919 86 S HN 0.634 nan 8.310 nan 0.000 0.490 87 K N 2.510 123.038 120.400 0.212 0.000 2.267 87 K HA 0.191 4.511 4.320 0.000 0.000 0.213 87 K C 0.891 177.559 176.600 0.113 0.000 1.060 87 K CA 0.810 57.200 56.287 0.172 0.000 0.935 87 K CB -0.615 32.017 32.500 0.221 0.000 1.096 87 K HN 0.786 nan 8.250 nan 0.000 0.468 88 T N -1.419 113.218 114.554 0.139 0.000 2.896 88 T HA 0.650 5.000 4.350 0.000 0.000 0.297 88 T C -0.776 174.000 174.700 0.127 0.000 1.108 88 T CA -0.810 61.346 62.100 0.092 0.000 1.004 88 T CB 2.067 70.951 68.868 0.026 0.000 1.159 88 T HN -0.176 nan 8.240 nan 0.000 0.499 89 V N 1.613 121.580 119.914 0.089 0.000 2.577 89 V HA 0.689 4.810 4.120 0.000 0.000 0.303 89 V C -0.514 175.609 176.094 0.048 0.000 1.042 89 V CA -0.683 61.662 62.300 0.075 0.000 0.872 89 V CB 2.117 33.981 31.823 0.069 0.000 0.998 89 V HN 1.187 nan 8.190 nan 0.000 0.423 90 T N 3.676 118.240 114.554 0.017 0.000 2.890 90 T HA 0.636 4.986 4.350 0.000 0.000 0.295 90 T C 0.108 174.779 174.700 -0.049 0.000 0.993 90 T CA -0.267 61.835 62.100 0.003 0.000 0.979 90 T CB 1.563 70.470 68.868 0.065 0.000 0.967 90 T HN 0.979 nan 8.240 nan 0.000 0.441 91 A N 3.013 125.823 122.820 -0.016 0.000 2.498 91 A HA 0.507 4.827 4.320 0.000 0.000 0.239 91 A C 0.278 177.840 177.584 -0.036 0.000 1.068 91 A CA -0.267 51.761 52.037 -0.014 0.000 0.766 91 A CB 0.119 19.119 19.000 0.000 0.000 1.003 91 A HN 0.705 nan 8.150 nan 0.000 0.497 92 V N 5.458 125.353 119.914 -0.031 0.000 2.350 92 V HA 0.254 4.374 4.120 0.000 0.000 0.276 92 V C -2.072 174.007 176.094 -0.025 0.000 1.028 92 V CA -1.351 60.927 62.300 -0.037 0.000 0.860 92 V CB 0.949 32.761 31.823 -0.018 0.000 0.990 92 V HN 0.804 nan 8.190 nan 0.000 0.453 93 P HA -0.009 nan 4.420 nan 0.000 0.264 93 P C -0.202 177.048 177.300 -0.082 0.000 1.183 93 P CA 0.108 63.183 63.100 -0.041 0.000 0.763 93 P CB 0.289 31.974 31.700 -0.024 0.000 0.807 94 N N 2.840 121.476 118.700 -0.107 0.000 2.555 94 N HA 0.030 4.770 4.740 0.000 0.000 0.244 94 N C -0.111 175.305 175.510 -0.157 0.000 1.114 94 N CA 0.248 53.192 53.050 -0.178 0.000 0.963 94 N CB -0.126 38.258 38.487 -0.171 0.000 1.276 94 N HN 0.323 nan 8.380 nan 0.000 0.510 95 Q N 1.384 121.087 119.800 -0.162 0.000 2.112 95 Q HA 0.345 4.685 4.340 0.000 0.000 0.222 95 Q C -0.247 175.666 176.000 -0.145 0.000 0.798 95 Q CA -0.409 55.321 55.803 -0.123 0.000 1.060 95 Q CB 0.990 29.684 28.738 -0.074 0.000 1.184 95 Q HN 0.654 nan 8.270 nan 0.000 0.475 96 G N -0.250 108.414 108.800 -0.226 0.000 3.055 96 G HA2 -0.170 3.791 3.960 0.000 0.000 0.685 96 G HA3 -0.170 3.791 3.960 0.000 0.000 0.685 96 G C -0.445 174.335 174.900 -0.199 0.000 1.212 96 G CA -0.973 44.000 45.100 -0.212 0.000 0.822 96 G HN 0.324 nan 8.290 nan 0.000 0.610 97 W N 0.193 121.424 121.300 -0.116 0.000 2.308 97 W HA -0.041 4.619 4.660 -0.000 0.000 0.301 97 W C 1.838 178.236 176.519 -0.202 0.000 1.220 97 W CA 1.470 58.745 57.345 -0.117 0.000 1.240 97 W CB 0.160 29.534 29.460 -0.143 0.000 1.142 97 W HN 0.579 nan 8.180 nan 0.000 0.521 98 D N -1.403 118.969 120.400 -0.046 0.000 2.369 98 D HA -0.026 4.614 4.640 0.000 0.000 0.211 98 D C 0.043 175.957 176.300 -0.643 0.000 1.077 98 D CA 0.394 54.194 54.000 -0.333 0.000 0.842 98 D CB -0.459 40.323 40.800 -0.031 0.000 0.947 98 D HN 0.017 nan 8.370 nan 0.000 0.509 99 N N 1.215 119.668 118.700 -0.411 0.000 2.868 99 N HA 0.016 4.757 4.740 0.000 0.000 0.252 99 N C -1.044 174.327 175.510 -0.233 0.000 1.130 99 N CA -0.313 52.579 53.050 -0.262 0.000 1.026 99 N CB -0.494 37.918 38.487 -0.124 0.000 1.335 99 N HN -0.251 nan 8.380 nan 0.000 0.516 100 F N 1.214 121.219 119.950 0.092 0.000 2.484 100 F HA 0.324 4.851 4.527 0.000 0.000 0.360 100 F C 0.979 176.817 175.800 0.064 0.000 1.101 100 F CA -0.028 58.027 58.000 0.091 0.000 1.251 100 F CB 0.684 39.743 39.000 0.100 0.000 1.132 100 F HN 0.180 nan 8.300 nan 0.000 0.570 101 Q N 3.196 123.146 119.800 0.249 0.000 2.359 101 Q HA 0.376 4.716 4.340 0.000 0.000 0.274 101 Q C -2.717 173.368 176.000 0.143 0.000 1.074 101 Q CA -2.350 53.540 55.803 0.146 0.000 0.810 101 Q CB 2.275 31.065 28.738 0.086 0.000 1.342 101 Q HN 0.236 nan 8.270 nan 0.000 0.427 102 P HA 0.101 nan 4.420 nan 0.000 0.265 102 P C -0.842 176.510 177.300 0.086 0.000 1.193 102 P CA -0.196 62.956 63.100 0.087 0.000 0.765 102 P CB 0.358 32.090 31.700 0.053 0.000 0.823 103 L N 3.360 124.646 121.223 0.107 0.000 2.441 103 L HA 0.467 4.807 4.340 0.000 0.000 0.270 103 L C -0.771 176.156 176.870 0.094 0.000 0.973 103 L CA -0.738 54.173 54.840 0.118 0.000 0.842 103 L CB 1.358 43.520 42.059 0.172 0.000 1.239 103 L HN 0.139 nan 8.230 nan 0.000 0.406 104 N N 3.027 121.754 118.700 0.044 0.000 2.452 104 N HA 0.264 5.004 4.740 0.000 0.000 0.266 104 N C 0.720 176.237 175.510 0.012 0.000 1.175 104 N CA 0.747 53.794 53.050 -0.005 0.000 0.945 104 N CB 1.640 40.122 38.487 -0.009 0.000 1.063 104 N HN 0.864 nan 8.380 nan 0.000 0.472 105 G N 1.471 110.220 108.800 -0.086 0.000 3.393 105 G HA2 0.432 4.392 3.960 0.000 0.000 0.255 105 G HA3 0.432 4.392 3.960 0.000 0.000 0.255 105 G C 0.722 175.565 174.900 -0.095 0.000 1.097 105 G CA 0.272 45.351 45.100 -0.036 0.000 0.780 105 G HN 0.974 nan 8.290 nan 0.000 0.540 106 G N 0.051 108.796 108.800 -0.091 0.000 2.584 106 G HA2 0.147 4.107 3.960 0.000 0.000 0.229 106 G HA3 0.147 4.107 3.960 0.000 0.000 0.229 106 G C 0.105 174.924 174.900 -0.134 0.000 1.320 106 G CA 0.236 45.284 45.100 -0.087 0.000 0.891 106 G HN 1.653 nan 8.290 nan 0.000 0.573 107 S N -2.082 113.550 115.700 -0.113 0.000 2.599 107 S HA 0.832 5.302 4.470 0.000 0.000 0.287 107 S C -0.836 173.693 174.600 -0.119 0.000 1.105 107 S CA 0.128 58.261 58.200 -0.112 0.000 0.899 107 S CB 2.232 65.403 63.200 -0.048 0.000 1.100 107 S HN 2.325 nan 8.310 nan 0.000 0.482 108 V N 2.100 121.952 119.914 -0.104 0.000 2.733 108 V HA 0.535 4.655 4.120 0.000 0.000 0.306 108 V C -1.943 174.178 176.094 0.046 0.000 1.084 108 V CA -0.812 61.446 62.300 -0.070 0.000 0.905 108 V CB 1.787 33.461 31.823 -0.248 0.000 1.010 108 V HN 1.018 nan 8.190 nan 0.000 0.424 109 Y N 7.028 127.332 120.300 0.006 0.000 2.393 109 Y HA 0.648 5.198 4.550 -0.000 0.000 0.338 109 Y C -0.636 175.274 175.900 0.017 0.000 1.029 109 Y CA -0.217 57.907 58.100 0.041 0.000 1.239 109 Y CB 0.846 39.324 38.460 0.031 0.000 1.170 109 Y HN 0.606 nan 8.280 nan 0.000 0.515 110 L N 7.013 127.779 121.223 -0.762 0.000 2.349 110 L HA 0.420 4.760 4.340 0.000 0.000 0.278 110 L C 0.123 176.576 176.870 -0.695 0.000 0.996 110 L CA -0.874 53.548 54.840 -0.697 0.000 0.825 110 L CB 1.692 43.399 42.059 -0.586 0.000 1.243 110 L HN 0.721 nan 8.230 nan 0.000 0.412 111 S N 2.104 117.632 115.700 -0.287 0.000 2.608 111 S HA 0.600 5.070 4.470 0.000 0.000 0.261 111 S C 0.319 175.016 174.600 0.162 0.000 1.314 111 S CA -0.660 57.558 58.200 0.031 0.000 0.992 111 S CB 1.337 64.688 63.200 0.252 0.000 0.935 111 S HN 0.669 nan 8.310 nan 0.000 0.564 112 A N 0.885 123.777 122.820 0.120 0.000 2.454 112 A HA 0.658 4.978 4.320 0.000 0.000 0.260 112 A C 0.970 178.576 177.584 0.036 0.000 1.106 112 A CA 0.312 52.404 52.037 0.091 0.000 0.780 112 A CB -0.999 18.044 19.000 0.071 0.000 1.044 112 A HN 2.009 nan 8.150 nan 0.000 0.498 113 G N 0.640 109.426 108.800 -0.023 0.000 2.332 113 G HA2 0.404 4.364 3.960 0.000 0.000 0.265 113 G HA3 0.404 4.364 3.960 0.000 0.000 0.265 113 G C -0.676 174.055 174.900 -0.281 0.000 1.329 113 G CA -0.068 44.938 45.100 -0.156 0.000 0.949 113 G HN 0.984 nan 8.290 nan 0.000 0.476 114 T N 0.773 115.087 114.554 -0.400 0.000 2.824 114 T HA 0.719 5.069 4.350 0.000 0.000 0.282 114 T C -1.073 173.358 174.700 -0.448 0.000 0.993 114 T CA -0.237 61.681 62.100 -0.303 0.000 0.967 114 T CB 1.210 69.999 68.868 -0.133 0.000 0.960 114 T HN 0.595 nan 8.240 nan 0.000 0.441 115 H N 1.313 120.399 119.070 0.026 0.000 2.600 115 H HA 0.421 4.977 4.556 -0.000 0.000 0.357 115 H C -0.439 174.934 175.328 0.075 0.000 1.106 115 H CA -1.034 55.037 56.048 0.039 0.000 1.193 115 H CB 1.182 30.977 29.762 0.054 0.000 1.594 115 H HN 0.212 nan 8.280 nan 0.000 0.526 116 Q N 2.403 122.301 119.800 0.164 0.000 2.322 116 Q HA 0.312 4.652 4.340 0.000 0.000 0.256 116 Q C -0.513 175.676 176.000 0.314 0.000 0.960 116 Q CA -0.466 55.449 55.803 0.187 0.000 0.934 116 Q CB 1.833 30.597 28.738 0.043 0.000 1.200 116 Q HN 0.332 nan 8.270 nan 0.000 0.435 117 V N 3.156 123.280 119.914 0.349 0.000 2.581 117 V HA 0.535 4.656 4.120 0.000 0.000 0.303 117 V C 0.034 176.243 176.094 0.192 0.000 1.041 117 V CA -0.824 61.594 62.300 0.196 0.000 0.907 117 V CB 2.182 33.998 31.823 -0.012 0.000 0.994 117 V HN 0.646 nan 8.190 nan 0.000 0.442 118 R N 3.996 124.434 120.500 -0.103 0.000 2.621 118 R HA 0.702 5.042 4.340 0.000 0.000 0.292 118 R C -1.797 174.360 176.300 -0.239 0.000 0.969 118 R CA -0.666 55.266 56.100 -0.280 0.000 0.887 118 R CB 1.443 31.126 30.300 -1.028 0.000 1.180 118 R HN 0.704 nan 8.270 nan 0.000 0.450 119 L N 4.123 125.346 121.223 -0.000 0.000 2.296 119 L HA 0.435 4.775 4.340 0.000 0.000 0.286 119 L C -0.693 176.352 176.870 0.290 0.000 1.023 119 L CA -0.987 53.894 54.840 0.068 0.000 0.812 119 L CB 1.474 43.588 42.059 0.092 0.000 1.223 119 L HN 0.691 nan 8.230 nan 0.000 0.421 120 H N 2.031 121.206 119.070 0.175 0.000 2.589 120 H HA 0.452 5.008 4.556 0.000 0.000 0.351 120 H C 0.084 175.606 175.328 0.325 0.000 1.074 120 H CA -0.655 55.502 56.048 0.181 0.000 1.203 120 H CB 2.111 31.876 29.762 0.004 0.000 1.558 120 H HN 0.604 nan 8.280 nan 0.000 0.522 121 G N 3.102 111.825 108.800 -0.129 0.000 2.690 121 G HA2 0.372 4.332 3.960 0.000 0.000 0.294 121 G HA3 0.372 4.332 3.960 0.000 0.000 0.294 121 G C 0.544 175.143 174.900 -0.501 0.000 0.793 121 G CA 0.171 45.126 45.100 -0.241 0.000 1.818 121 G HN 0.839 nan 8.290 nan 0.000 0.515 122 A N 2.236 124.872 122.820 -0.307 0.000 2.308 122 A HA 0.545 4.865 4.320 0.000 0.000 0.217 122 A C 1.607 179.139 177.584 -0.087 0.000 1.216 122 A CA 0.583 52.436 52.037 -0.307 0.000 0.864 122 A CB 0.157 19.116 19.000 -0.068 0.000 0.902 122 A HN 0.761 nan 8.150 nan 0.000 0.499 123 G N -0.725 108.051 108.800 -0.041 0.000 2.588 123 G HA2 0.329 4.289 3.960 0.000 0.000 0.278 123 G HA3 0.329 4.289 3.960 0.000 0.000 0.278 123 G C 1.121 176.008 174.900 -0.021 0.000 1.307 123 G CA 0.476 45.577 45.100 0.001 0.000 1.016 123 G HN 0.559 nan 8.290 nan 0.000 0.503 124 S N -1.055 114.644 115.700 -0.002 0.000 2.470 124 S HA 0.001 4.471 4.470 0.000 0.000 0.225 124 S C 1.029 175.623 174.600 -0.010 0.000 1.006 124 S CA -0.031 58.168 58.200 -0.002 0.000 0.934 124 S CB -0.201 63.006 63.200 0.011 0.000 0.778 124 S HN 0.516 nan 8.310 nan 0.000 0.517 125 N N 2.122 120.816 118.700 -0.009 0.000 2.518 125 N HA 0.147 4.887 4.740 0.000 0.000 0.266 125 N C 0.265 175.724 175.510 -0.085 0.000 1.196 125 N CA -0.072 52.980 53.050 0.003 0.000 0.947 125 N CB 0.558 39.077 38.487 0.052 0.000 1.098 125 N HN 0.088 nan 8.380 nan 0.000 0.450 126 N N 1.518 120.158 118.700 -0.099 0.000 2.132 126 N HA -0.161 4.580 4.740 0.000 0.000 0.191 126 N C -0.390 174.579 175.510 -0.901 0.000 1.015 126 N CA 1.262 54.046 53.050 -0.443 0.000 0.864 126 N CB -0.059 38.247 38.487 -0.302 0.000 1.006 126 N HN 0.510 nan 8.380 nan 0.000 0.430 127 W N -0.044 121.097 121.300 -0.265 0.000 2.606 127 W HA 0.418 5.078 4.660 -0.000 0.000 0.332 127 W C 1.248 177.736 176.519 -0.050 0.000 1.052 127 W CA -0.776 56.460 57.345 -0.182 0.000 1.223 127 W CB 1.280 30.757 29.460 0.028 0.000 1.383 127 W HN -0.198 nan 8.180 nan 0.000 0.524 128 Q N 1.513 121.376 119.800 0.105 0.000 2.563 128 Q HA 0.287 4.627 4.340 0.000 0.000 0.186 128 Q C -0.219 175.867 176.000 0.145 0.000 0.805 128 Q CA 0.826 56.555 55.803 -0.124 0.000 0.828 128 Q CB 1.058 29.364 28.738 -0.720 0.000 1.157 128 Q HN 0.668 nan 8.270 nan 0.000 0.619 129 W N -0.126 121.385 121.300 0.352 0.000 3.057 129 W HA 0.506 5.167 4.660 0.000 0.000 0.328 129 W C -1.409 175.365 176.519 0.424 0.000 1.232 129 W CA -0.766 56.786 57.345 0.344 0.000 1.187 129 W CB 0.011 29.537 29.460 0.110 0.000 1.417 129 W HN -0.071 nan 8.180 nan 0.000 0.569 130 N N 1.179 120.386 118.700 0.846 0.000 2.384 130 N HA 0.744 5.484 4.740 0.000 0.000 0.301 130 N C -1.582 174.429 175.510 0.834 0.000 1.133 130 N CA -0.663 52.867 53.050 0.801 0.000 0.853 130 N CB 2.213 41.197 38.487 0.829 0.000 1.241 130 N HN 0.480 nan 8.380 nan 0.000 0.502 131 L N 0.948 122.576 121.223 0.675 0.000 2.438 131 L HA 0.364 4.704 4.340 0.000 0.000 0.270 131 L C 0.475 177.399 176.870 0.090 0.000 0.972 131 L CA -0.378 54.691 54.840 0.382 0.000 0.831 131 L CB 1.838 44.136 42.059 0.399 0.000 1.273 131 L HN 0.484 nan 8.230 nan 0.000 0.405 132 D N 2.913 123.133 120.400 -0.300 0.000 2.144 132 D HA 0.045 4.685 4.640 0.000 0.000 0.207 132 D C -0.099 176.132 176.300 -0.115 0.000 0.970 132 D CA 1.549 55.271 54.000 -0.463 0.000 0.853 132 D CB 0.510 40.801 40.800 -0.849 0.000 1.007 132 D HN 0.676 nan 8.370 nan 0.000 0.469 133 K N -1.866 118.523 120.400 -0.018 0.000 2.658 133 K HA 0.411 4.731 4.320 0.000 0.000 0.293 133 K C -1.354 175.367 176.600 0.201 0.000 1.026 133 K CA -1.019 55.289 56.287 0.036 0.000 0.871 133 K CB 0.892 33.343 32.500 -0.081 0.000 1.524 133 K HN 0.040 nan 8.250 nan 0.000 0.400 134 F N -1.535 118.398 119.950 -0.029 0.000 2.629 134 F HA 0.789 5.316 4.527 0.000 0.000 0.316 134 F C -1.288 174.461 175.800 -0.084 0.000 1.081 134 F CA -0.790 57.184 58.000 -0.042 0.000 0.954 134 F CB 2.456 41.459 39.000 0.004 0.000 1.337 134 F HN 0.446 nan 8.300 nan 0.000 0.474 135 T N 2.717 117.269 114.554 -0.002 0.000 2.893 135 T HA 0.592 4.942 4.350 0.000 0.000 0.293 135 T C -0.988 173.718 174.700 0.010 0.000 1.027 135 T CA -0.609 61.445 62.100 -0.076 0.000 0.988 135 T CB 1.772 70.604 68.868 -0.060 0.000 1.043 135 T HN 0.614 nan 8.240 nan 0.000 0.461 136 L N 2.552 123.783 121.223 0.014 0.000 2.305 136 L HA 0.610 4.951 4.340 0.000 0.000 0.284 136 L C -0.156 176.858 176.870 0.239 0.000 1.013 136 L CA -0.586 54.305 54.840 0.085 0.000 0.819 136 L CB 1.533 43.552 42.059 -0.066 0.000 1.227 136 L HN 0.595 nan 8.230 nan 0.000 0.417 137 S N 2.396 118.234 115.700 0.231 0.000 2.502 137 S HA 0.543 5.013 4.470 0.000 0.000 0.304 137 S C -0.700 173.866 174.600 -0.058 0.000 1.097 137 S CA -0.772 57.499 58.200 0.118 0.000 1.045 137 S CB 2.058 65.268 63.200 0.017 0.000 1.019 137 S HN 0.615 nan 8.310 nan 0.000 0.481 138 N N 0.000 118.556 118.700 -0.240 0.000 1.763 138 N HA 0.000 4.740 4.740 0.000 0.000 0.220 138 N CA 0.000 52.782 53.050 -0.447 0.000 0.885 138 N CB 0.000 37.891 38.487 -0.993 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667