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 3izs_1_r DATA FIRST_RESID 1 DATA SEQUENCE MVNVPKTRKT YCKGKTCRKH TQHKVTQYKA GKASLFAQGK RRYDRKQSGF DATA SEQUENCE GGQTKPVFHK KAKTTKKVVL RLECVKCKTR AQLTLKRCKH FELGGEKKQK DATA SEQUENCE GQALQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 V N 1.663 121.519 119.914 -0.098 0.000 2.628 2 V HA 0.722 4.842 4.120 -0.000 0.000 0.306 2 V C -0.575 175.310 176.094 -0.349 0.000 1.045 2 V CA -0.727 61.477 62.300 -0.161 0.000 0.905 2 V CB 1.230 32.987 31.823 -0.110 0.000 0.997 2 V HN 0.702 nan 8.190 nan 0.000 0.436 3 N N 2.627 121.182 118.700 -0.243 0.000 2.411 3 N HA 0.472 5.212 4.740 -0.000 0.000 0.259 3 N C -0.856 174.487 175.510 -0.278 0.000 1.103 3 N CA -0.108 52.783 53.050 -0.264 0.000 0.954 3 N CB 1.160 39.564 38.487 -0.138 0.000 1.085 3 N HN 0.703 nan 8.380 nan 0.000 0.485 4 V N 5.895 125.565 119.914 -0.408 0.000 2.495 4 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 4 V C -1.974 174.050 176.094 -0.116 0.000 1.031 4 V CA -1.593 60.593 62.300 -0.190 0.000 0.871 4 V CB 1.681 33.470 31.823 -0.057 0.000 0.988 4 V HN 0.715 nan 8.190 nan 0.000 0.432 5 P HA 0.262 nan 4.420 nan 0.000 0.281 5 P C 0.176 177.497 177.300 0.034 0.000 1.249 5 P CA -0.506 62.588 63.100 -0.010 0.000 0.810 5 P CB 1.715 33.414 31.700 -0.002 0.000 1.008 6 K N 0.675 121.099 120.400 0.040 0.000 2.103 6 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 6 K C 0.187 176.831 176.600 0.074 0.000 1.052 6 K CA 1.137 57.465 56.287 0.068 0.000 0.945 6 K CB -0.132 32.401 32.500 0.056 0.000 0.722 6 K HN 0.445 nan 8.250 nan 0.000 0.443 7 T N 1.783 116.371 114.554 0.057 0.000 2.767 7 T HA 0.383 4.733 4.350 -0.000 0.000 0.284 7 T C -0.577 174.162 174.700 0.065 0.000 0.973 7 T CA -0.526 61.611 62.100 0.061 0.000 0.996 7 T CB 1.454 70.348 68.868 0.043 0.000 0.927 7 T HN 0.149 nan 8.240 nan 0.000 0.456 8 R N 1.621 122.175 120.500 0.091 0.000 2.799 8 R HA 0.494 4.834 4.340 -0.000 0.000 0.270 8 R C -0.909 175.471 176.300 0.133 0.000 1.010 8 R CA -1.097 55.059 56.100 0.094 0.000 0.916 8 R CB 2.200 32.553 30.300 0.088 0.000 1.228 8 R HN 0.396 nan 8.270 nan 0.000 0.469 9 K N 1.032 121.508 120.400 0.127 0.000 2.235 9 K HA 0.411 4.731 4.320 -0.000 0.000 0.266 9 K C -0.587 176.127 176.600 0.190 0.000 0.980 9 K CA -0.299 56.098 56.287 0.182 0.000 0.849 9 K CB 2.119 34.712 32.500 0.154 0.000 1.098 9 K HN 0.509 nan 8.250 nan 0.000 0.445 10 T N 0.874 115.573 114.554 0.241 0.000 2.762 10 T HA 0.210 4.560 4.350 -0.000 0.000 0.301 10 T C -1.668 173.113 174.700 0.136 0.000 1.299 10 T CA -0.666 61.542 62.100 0.180 0.000 1.005 10 T CB 0.544 69.382 68.868 -0.050 0.000 1.377 10 T HN 0.446 nan 8.240 nan 0.000 0.504 11 Y N 1.276 121.506 120.300 -0.117 0.000 2.425 11 Y HA 0.502 5.052 4.550 -0.000 0.000 0.331 11 Y C 0.300 176.119 175.900 -0.136 0.000 1.157 11 Y CA -0.288 57.607 58.100 -0.341 0.000 1.372 11 Y CB 0.363 38.511 38.460 -0.520 0.000 1.253 11 Y HN 0.774 nan 8.280 nan 0.000 0.536 12 C N 8.072 126.970 119.300 -0.671 0.000 2.341 12 C HA 0.304 4.764 4.460 -0.000 0.000 0.338 12 C C 1.352 175.869 174.990 -0.789 0.000 1.257 12 C CA -0.761 58.022 59.018 -0.392 0.000 1.883 12 C CB 0.256 27.880 27.740 -0.194 0.000 2.334 12 C HN 1.152 nan 8.230 nan 0.000 0.524 13 K N 3.601 123.831 120.400 -0.283 0.000 2.116 13 K HA 0.112 4.432 4.320 -0.000 0.000 0.203 13 K C 1.084 177.616 176.600 -0.112 0.000 1.052 13 K CA 0.944 57.162 56.287 -0.114 0.000 0.952 13 K CB -0.388 32.110 32.500 -0.003 0.000 0.729 13 K HN 0.900 nan 8.250 nan 0.000 0.446 14 G N 1.660 110.388 108.800 -0.121 0.000 2.474 14 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.233 14 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.233 14 G C 0.340 175.188 174.900 -0.087 0.000 1.278 14 G CA -0.043 45.008 45.100 -0.083 0.000 0.861 14 G HN 0.478 nan 8.290 nan 0.000 0.567 15 K N 0.196 120.571 120.400 -0.042 0.000 2.217 15 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 15 K C 2.129 178.712 176.600 -0.029 0.000 1.051 15 K CA 1.473 57.746 56.287 -0.022 0.000 0.952 15 K CB -0.293 32.203 32.500 -0.006 0.000 0.736 15 K HN 0.430 nan 8.250 nan 0.000 0.453 16 T N 0.026 114.555 114.554 -0.041 0.000 2.701 16 T HA -0.139 4.211 4.350 -0.000 0.000 0.263 16 T C 1.989 176.657 174.700 -0.054 0.000 1.040 16 T CA 1.510 63.585 62.100 -0.041 0.000 1.147 16 T CB -0.414 68.428 68.868 -0.043 0.000 0.865 16 T HN 0.475 nan 8.240 nan 0.000 0.426 17 C N 2.073 121.320 119.300 -0.088 0.000 2.587 17 C HA 0.226 4.686 4.460 -0.000 0.000 0.282 17 C C 1.559 176.495 174.990 -0.091 0.000 1.277 17 C CA 0.897 59.855 59.018 -0.100 0.000 1.702 17 C CB -0.657 26.990 27.740 -0.155 0.000 2.113 17 C HN 0.840 nan 8.230 nan 0.000 0.490 18 R N 1.140 121.543 120.500 -0.162 0.000 3.416 18 R HA -0.226 4.114 4.340 -0.000 0.000 0.263 18 R C -0.642 175.697 176.300 0.066 0.000 1.053 18 R CA 1.782 57.834 56.100 -0.080 0.000 0.705 18 R CB -2.769 27.570 30.300 0.066 0.000 1.124 18 R HN 0.829 nan 8.270 nan 0.000 0.444 19 K N -1.530 118.817 120.400 -0.089 0.000 2.617 19 K HA 0.453 4.773 4.320 -0.000 0.000 0.293 19 K C -1.325 175.248 176.600 -0.044 0.000 1.034 19 K CA -1.141 55.191 56.287 0.074 0.000 0.884 19 K CB 0.617 33.173 32.500 0.093 0.000 1.541 19 K HN 0.111 nan 8.250 nan 0.000 0.409 20 H N 0.033 119.221 119.070 0.196 0.000 2.764 20 H HA 0.361 4.917 4.556 -0.000 0.000 0.341 20 H C -0.211 175.186 175.328 0.114 0.000 1.072 20 H CA 0.907 57.056 56.048 0.170 0.000 1.444 20 H CB 1.315 31.164 29.762 0.145 0.000 1.458 20 H HN 0.646 nan 8.280 nan 0.000 0.572 21 T N 1.044 115.734 114.554 0.226 0.000 2.739 21 T HA 0.187 4.537 4.350 -0.000 0.000 0.303 21 T C -1.228 173.568 174.700 0.161 0.000 1.389 21 T CA -0.976 61.191 62.100 0.113 0.000 1.001 21 T CB 1.259 70.120 68.868 -0.012 0.000 1.436 21 T HN 0.693 nan 8.240 nan 0.000 0.500 22 Q N 0.988 120.805 119.800 0.028 0.000 2.327 22 Q HA 0.426 4.766 4.340 -0.000 0.000 0.254 22 Q C -1.291 174.634 176.000 -0.126 0.000 0.952 22 Q CA 0.011 55.836 55.803 0.037 0.000 0.884 22 Q CB 0.313 29.054 28.738 0.005 0.000 1.224 22 Q HN 0.692 nan 8.270 nan 0.000 0.422 23 H N 1.048 120.132 119.070 0.023 0.000 2.821 23 H HA 0.371 4.927 4.556 -0.000 0.000 0.373 23 H C -1.123 174.222 175.328 0.029 0.000 1.165 23 H CA -0.957 55.103 56.048 0.020 0.000 1.154 23 H CB 1.430 31.205 29.762 0.023 0.000 1.765 23 H HN 0.534 nan 8.280 nan 0.000 0.549 24 K N 1.106 121.578 120.400 0.120 0.000 2.244 24 K HA 0.653 4.973 4.320 -0.000 0.000 0.260 24 K C -1.140 175.532 176.600 0.120 0.000 0.951 24 K CA -0.866 55.481 56.287 0.101 0.000 0.826 24 K CB 1.861 34.396 32.500 0.060 0.000 1.108 24 K HN 0.164 nan 8.250 nan 0.000 0.433 25 V N 2.266 122.251 119.914 0.119 0.000 2.481 25 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 25 V C -0.103 176.057 176.094 0.111 0.000 1.042 25 V CA -0.330 62.043 62.300 0.122 0.000 0.928 25 V CB 1.371 33.288 31.823 0.158 0.000 0.986 25 V HN 0.990 nan 8.190 nan 0.000 0.462 26 T N 3.780 118.389 114.554 0.091 0.000 2.932 26 T HA 0.375 4.725 4.350 -0.000 0.000 0.318 26 T C -0.870 173.857 174.700 0.045 0.000 1.265 26 T CA -0.581 61.566 62.100 0.078 0.000 1.036 26 T CB 1.727 70.647 68.868 0.086 0.000 1.209 26 T HN 0.727 nan 8.240 nan 0.000 0.484 27 Q N 1.743 121.545 119.800 0.004 0.000 2.354 27 Q HA 0.344 4.684 4.340 -0.000 0.000 0.244 27 Q C -1.424 174.550 176.000 -0.043 0.000 0.969 27 Q CA -0.292 55.488 55.803 -0.039 0.000 0.885 27 Q CB 0.948 29.650 28.738 -0.060 0.000 1.241 27 Q HN 0.611 nan 8.270 nan 0.000 0.461 28 Y N 1.998 122.276 120.300 -0.036 0.000 2.426 28 Y HA 0.156 4.706 4.550 -0.000 0.000 0.325 28 Y C 0.033 175.923 175.900 -0.017 0.000 0.989 28 Y CA -0.685 57.402 58.100 -0.021 0.000 1.284 28 Y CB 0.733 39.181 38.460 -0.020 0.000 1.104 28 Y HN 0.536 nan 8.280 nan 0.000 0.481 29 K N 2.949 123.156 120.400 -0.322 0.000 2.863 29 K HA 0.715 5.035 4.320 -0.000 0.000 0.315 29 K C -0.324 176.281 176.600 0.008 0.000 1.051 29 K CA -0.377 55.832 56.287 -0.130 0.000 1.028 29 K CB 0.044 32.444 32.500 -0.166 0.000 1.129 29 K HN 0.438 nan 8.250 nan 0.000 0.459 30 A N -0.879 121.949 122.820 0.013 0.000 2.322 30 A HA 0.691 5.011 4.320 -0.000 0.000 0.327 30 A C -0.461 177.164 177.584 0.069 0.000 1.134 30 A CA -0.405 51.669 52.037 0.062 0.000 0.831 30 A CB 1.513 20.532 19.000 0.033 0.000 1.288 30 A HN 0.765 nan 8.150 nan 0.000 0.472 31 G N -0.027 108.821 108.800 0.080 0.000 2.711 31 G HA2 0.494 4.454 3.960 -0.000 0.000 0.288 31 G HA3 0.494 4.454 3.960 -0.000 0.000 0.288 31 G C -0.553 174.377 174.900 0.051 0.000 1.451 31 G CA -0.147 45.002 45.100 0.081 0.000 1.186 31 G HN 0.810 nan 8.290 nan 0.000 0.560 32 K N 2.112 122.531 120.400 0.032 0.000 3.654 32 K HA 0.792 5.112 4.320 -0.000 0.000 0.263 32 K C 0.958 177.568 176.600 0.017 0.000 1.476 32 K CA 1.012 57.313 56.287 0.023 0.000 1.369 32 K CB -0.166 32.340 32.500 0.010 0.000 2.428 32 K HN 2.006 nan 8.250 nan 0.000 0.520 33 A N 0.382 123.202 122.820 -0.001 0.000 1.510 33 A HA -0.019 4.301 4.320 -0.000 0.000 0.308 33 A C 0.346 177.930 177.584 -0.000 0.000 1.141 33 A CA 1.470 53.498 52.037 -0.015 0.000 1.400 33 A CB -1.267 17.729 19.000 -0.007 0.000 0.751 33 A HN 0.683 nan 8.150 nan 0.000 0.167 34 S N 0.065 115.745 115.700 -0.033 0.000 2.612 34 S HA 0.068 4.538 4.470 -0.000 0.000 0.096 34 S C 0.673 175.121 174.600 -0.253 0.000 0.601 34 S CA 0.435 58.649 58.200 0.024 0.000 1.518 34 S CB -0.906 62.393 63.200 0.164 0.000 0.932 34 S HN 2.422 nan 8.310 nan 0.000 0.265 35 L N 0.071 121.114 121.223 -0.300 0.000 4.610 35 L HA -0.151 4.189 4.340 -0.000 0.000 0.397 35 L C -0.463 176.005 176.870 -0.670 0.000 0.806 35 L CA 1.438 55.987 54.840 -0.484 0.000 2.169 35 L CB -1.613 40.131 42.059 -0.525 0.000 1.402 35 L HN 0.455 nan 8.230 nan 0.000 0.603 36 F N 0.692 120.651 119.950 0.014 0.000 2.733 36 F HA 0.650 5.177 4.527 0.000 0.000 0.344 36 F C 1.117 176.928 175.800 0.018 0.000 1.179 36 F CA 0.544 58.554 58.000 0.017 0.000 1.316 36 F CB -0.729 38.278 39.000 0.011 0.000 1.577 36 F HN 0.270 nan 8.300 nan 0.000 0.591 37 A N 0.627 123.456 122.820 0.014 0.000 3.423 37 A HA 0.419 4.739 4.320 -0.000 0.000 0.226 37 A C 1.467 179.064 177.584 0.022 0.000 1.055 37 A CA -0.299 51.752 52.037 0.024 0.000 0.786 37 A CB 0.426 19.429 19.000 0.004 0.000 1.400 37 A HN 0.166 nan 8.150 nan 0.000 0.673 38 Q N -0.043 119.768 119.800 0.019 0.000 2.170 38 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 38 Q C 1.529 177.540 176.000 0.019 0.000 0.976 38 Q CA 2.554 58.370 55.803 0.022 0.000 0.858 38 Q CB -1.296 27.457 28.738 0.024 0.000 0.907 38 Q HN 0.877 nan 8.270 nan 0.000 0.433 39 G N 1.395 110.194 108.800 -0.000 0.000 2.442 39 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 39 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 39 G C 1.580 176.484 174.900 0.006 0.000 1.141 39 G CA 1.046 46.142 45.100 -0.008 0.000 0.763 39 G HN 0.476 nan 8.290 nan 0.000 0.554 40 K N 0.050 120.442 120.400 -0.014 0.000 2.057 40 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 40 K C 2.748 179.392 176.600 0.074 0.000 1.050 40 K CA 0.844 57.142 56.287 0.020 0.000 0.935 40 K CB -0.084 32.426 32.500 0.015 0.000 0.715 40 K HN 0.197 nan 8.250 nan 0.000 0.439 41 R N -0.220 120.310 120.500 0.051 0.000 2.092 41 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 41 R C 2.370 178.692 176.300 0.036 0.000 1.119 41 R CA 1.406 57.532 56.100 0.042 0.000 0.970 41 R CB -0.152 30.168 30.300 0.033 0.000 0.864 41 R HN 0.081 nan 8.270 nan 0.000 0.440 42 R N -0.533 119.997 120.500 0.049 0.000 2.081 42 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 42 R C 2.100 178.432 176.300 0.054 0.000 1.131 42 R CA 1.647 57.778 56.100 0.052 0.000 0.960 42 R CB -0.429 29.909 30.300 0.062 0.000 0.856 42 R HN 0.242 nan 8.270 nan 0.000 0.436 43 Y N 1.965 122.263 120.300 -0.003 0.000 2.181 43 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 43 Y C 1.609 177.514 175.900 0.007 0.000 1.146 43 Y CA 1.574 59.671 58.100 -0.004 0.000 1.164 43 Y CB -0.195 38.253 38.460 -0.020 0.000 0.982 43 Y HN 0.055 nan 8.280 nan 0.000 0.515 44 D N -0.322 119.953 120.400 -0.208 0.000 2.117 44 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 44 D C 2.194 178.395 176.300 -0.166 0.000 0.982 44 D CA 1.219 55.085 54.000 -0.223 0.000 0.828 44 D CB -0.096 40.672 40.800 -0.054 0.000 0.967 44 D HN 0.231 nan 8.370 nan 0.000 0.464 45 R N 1.110 121.563 120.500 -0.079 0.000 2.090 45 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 45 R C 0.890 177.177 176.300 -0.023 0.000 1.110 45 R CA 0.700 56.783 56.100 -0.028 0.000 0.973 45 R CB -0.207 30.102 30.300 0.015 0.000 0.869 45 R HN 0.203 nan 8.270 nan 0.000 0.440 46 K N 2.000 122.371 120.400 -0.049 0.000 2.278 46 K HA 0.073 4.393 4.320 -0.000 0.000 0.237 46 K C -0.955 175.558 176.600 -0.146 0.000 1.229 46 K CA -0.041 56.213 56.287 -0.056 0.000 1.155 46 K CB -0.016 32.475 32.500 -0.016 0.000 1.590 46 K HN 0.087 nan 8.250 nan 0.000 0.290 47 Q N 0.714 120.426 119.800 -0.146 0.000 2.309 47 Q HA 0.203 4.543 4.340 -0.000 0.000 0.273 47 Q C -0.931 175.029 176.000 -0.066 0.000 1.040 47 Q CA -1.044 54.682 55.803 -0.129 0.000 0.834 47 Q CB 1.577 30.186 28.738 -0.215 0.000 1.345 47 Q HN 0.357 nan 8.270 nan 0.000 0.414 48 S N 1.134 116.810 115.700 -0.040 0.000 2.890 48 S HA -0.016 4.454 4.470 -0.000 0.000 0.349 48 S C 1.280 175.867 174.600 -0.022 0.000 1.211 48 S CA 1.895 60.077 58.200 -0.030 0.000 0.988 48 S CB -0.412 62.779 63.200 -0.016 0.000 0.666 48 S HN 1.209 nan 8.310 nan 0.000 0.472 49 G N 5.117 113.878 108.800 -0.065 0.000 2.815 49 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.326 49 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.326 49 G C 0.612 175.436 174.900 -0.126 0.000 1.191 49 G CA 0.916 45.926 45.100 -0.149 0.000 0.965 49 G HN 0.799 nan 8.290 nan 0.000 0.564 50 F N 1.720 121.654 119.950 -0.026 0.000 2.012 50 F HA 0.309 4.835 4.527 -0.000 0.000 0.289 50 F C 2.764 178.552 175.800 -0.019 0.000 1.185 50 F CA 3.468 61.456 58.000 -0.020 0.000 1.149 50 F CB -0.241 38.746 39.000 -0.021 0.000 0.994 50 F HN 1.410 nan 8.300 nan 0.000 0.481 51 G N -1.406 107.532 108.800 0.231 0.000 2.491 51 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.203 51 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.203 51 G C 1.077 176.070 174.900 0.156 0.000 1.052 51 G CA 0.430 45.614 45.100 0.140 0.000 0.675 51 G HN 1.403 nan 8.290 nan 0.000 0.504 52 G N 0.761 109.720 108.800 0.265 0.000 2.595 52 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.297 52 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.297 52 G C 1.278 176.207 174.900 0.047 0.000 1.181 52 G CA 2.391 47.534 45.100 0.072 0.000 0.963 52 G HN 2.084 nan 8.290 nan 0.000 0.541 53 Q N -0.395 119.416 119.800 0.018 0.000 2.364 53 Q HA 0.122 4.462 4.340 -0.000 0.000 0.207 53 Q C 2.244 178.260 176.000 0.026 0.000 0.970 53 Q CA 2.714 58.525 55.803 0.013 0.000 0.888 53 Q CB -0.523 28.218 28.738 0.005 0.000 0.951 53 Q HN 0.837 nan 8.270 nan 0.000 0.469 54 T N -0.320 114.259 114.554 0.041 0.000 2.881 54 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 54 T C 1.507 176.231 174.700 0.039 0.000 1.068 54 T CA 1.460 63.587 62.100 0.045 0.000 1.131 54 T CB -0.094 68.807 68.868 0.056 0.000 0.871 54 T HN 0.286 nan 8.240 nan 0.000 0.479 55 K N 1.214 121.636 120.400 0.037 0.000 2.044 55 K HA 0.024 4.344 4.320 -0.000 0.000 0.210 55 K C -0.965 175.602 176.600 -0.056 0.000 1.049 55 K CA 0.858 57.150 56.287 0.007 0.000 0.927 55 K CB -1.147 31.386 32.500 0.055 0.000 0.713 55 K HN 0.402 nan 8.250 nan 0.000 0.443 56 P HA -0.154 nan 4.420 nan 0.000 0.288 56 P C 0.240 177.529 177.300 -0.018 0.000 1.440 56 P CA 1.137 64.215 63.100 -0.038 0.000 1.014 56 P CB 0.022 31.719 31.700 -0.006 0.000 1.353 57 V N -4.114 115.814 119.914 0.024 0.000 0.691 57 V HA -0.376 3.744 4.120 -0.000 0.000 0.092 57 V C 0.974 177.094 176.094 0.044 0.000 0.769 57 V CA 0.937 63.281 62.300 0.074 0.000 3.097 57 V CB -2.651 29.257 31.823 0.141 0.000 0.182 57 V HN 0.641 nan 8.190 nan 0.000 0.065 58 F N 1.898 121.785 119.950 -0.106 0.000 2.582 58 F HA 0.167 4.693 4.527 -0.000 0.000 0.228 58 F C 1.162 176.773 175.800 -0.315 0.000 0.978 58 F CA 0.397 58.280 58.000 -0.196 0.000 1.136 58 F CB -1.523 37.352 39.000 -0.208 0.000 1.159 58 F HN 1.083 nan 8.300 nan 0.000 0.586 59 H N -0.690 118.142 119.070 -0.398 0.000 3.157 59 H HA -0.090 4.466 4.556 0.001 0.000 0.318 59 H C -0.596 174.817 175.328 0.142 0.000 1.049 59 H CA 1.390 57.498 56.048 0.100 0.000 1.257 59 H CB -0.201 29.561 29.762 -0.001 0.000 1.109 59 H HN 0.418 nan 8.280 nan 0.000 0.624 60 K N 1.917 122.444 120.400 0.212 0.000 2.143 60 K HA 0.173 4.493 4.320 -0.000 0.000 0.272 60 K C 0.607 177.269 176.600 0.104 0.000 1.001 60 K CA -0.676 55.694 56.287 0.138 0.000 0.915 60 K CB 1.599 34.169 32.500 0.117 0.000 1.047 60 K HN 0.432 nan 8.250 nan 0.000 0.458 61 K N 1.323 121.769 120.400 0.076 0.000 2.020 61 K HA 0.136 4.456 4.320 -0.000 0.000 0.206 61 K C 0.349 176.978 176.600 0.049 0.000 1.038 61 K CA 1.047 57.368 56.287 0.056 0.000 0.947 61 K CB 0.152 32.680 32.500 0.046 0.000 0.744 61 K HN 0.773 nan 8.250 nan 0.000 0.442 62 A N -0.908 121.939 122.820 0.045 0.000 3.901 62 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 62 A C -0.056 177.548 177.584 0.032 0.000 1.606 62 A CA 0.362 52.421 52.037 0.038 0.000 0.846 62 A CB -0.871 18.149 19.000 0.033 0.000 1.262 62 A HN 0.133 nan 8.150 nan 0.000 0.630 63 K N -3.954 116.462 120.400 0.027 0.000 3.080 63 K HA 0.272 4.592 4.320 -0.000 0.000 0.258 63 K C 0.882 177.496 176.600 0.024 0.000 2.628 63 K CA 1.929 58.232 56.287 0.026 0.000 1.553 63 K CB -0.504 32.012 32.500 0.026 0.000 2.878 63 K HN 2.419 nan 8.250 nan 0.000 0.454 64 T N -3.240 111.328 114.554 0.025 0.000 9.187 64 T HA -0.083 4.267 4.350 -0.000 0.000 0.323 64 T C -0.017 174.701 174.700 0.030 0.000 2.003 64 T CA 0.330 62.445 62.100 0.025 0.000 3.398 64 T CB -0.988 67.894 68.868 0.023 0.000 1.578 64 T HN 0.217 nan 8.240 nan 0.000 0.224 65 T N 2.256 116.830 114.554 0.032 0.000 2.942 65 T HA 0.755 5.105 4.350 -0.000 0.000 0.289 65 T C -0.399 174.322 174.700 0.036 0.000 1.044 65 T CA -0.829 61.294 62.100 0.040 0.000 1.023 65 T CB 2.602 71.495 68.868 0.041 0.000 1.123 65 T HN 0.568 nan 8.240 nan 0.000 0.512 66 K N 0.638 121.063 120.400 0.041 0.000 2.651 66 K HA 0.665 4.985 4.320 -0.000 0.000 0.283 66 K C -0.286 176.329 176.600 0.024 0.000 1.018 66 K CA -0.930 55.374 56.287 0.029 0.000 1.127 66 K CB 0.746 33.261 32.500 0.026 0.000 1.501 66 K HN 0.383 nan 8.250 nan 0.000 0.608 67 K N -0.217 120.188 120.400 0.007 0.000 2.263 67 K HA 0.369 4.689 4.320 -0.000 0.000 0.249 67 K C -1.232 175.345 176.600 -0.039 0.000 1.076 67 K CA -0.917 55.367 56.287 -0.004 0.000 0.884 67 K CB 1.636 34.133 32.500 -0.006 0.000 1.394 67 K HN 0.138 nan 8.250 nan 0.000 0.476 68 V N 1.801 121.673 119.914 -0.071 0.000 2.715 68 V HA 0.254 4.374 4.120 -0.000 0.000 0.299 68 V C -0.732 175.252 176.094 -0.184 0.000 1.054 68 V CA -0.024 62.173 62.300 -0.171 0.000 1.077 68 V CB 1.088 32.809 31.823 -0.171 0.000 0.972 68 V HN 0.521 nan 8.190 nan 0.000 0.484 69 V N 5.811 125.569 119.914 -0.260 0.000 2.454 69 V HA 0.645 4.765 4.120 -0.000 0.000 0.267 69 V C -0.931 175.053 176.094 -0.184 0.000 0.993 69 V CA -0.457 61.750 62.300 -0.155 0.000 0.836 69 V CB 0.676 32.439 31.823 -0.100 0.000 1.055 69 V HN 0.655 nan 8.190 nan 0.000 0.452 70 L N 3.446 124.584 121.223 -0.141 0.000 2.424 70 L HA 0.751 5.091 4.340 -0.000 0.000 0.258 70 L C -0.247 176.603 176.870 -0.033 0.000 0.995 70 L CA -0.902 53.866 54.840 -0.119 0.000 0.821 70 L CB 3.156 45.098 42.059 -0.195 0.000 1.383 70 L HN 0.497 nan 8.230 nan 0.000 0.410 71 R N 1.721 122.230 120.500 0.014 0.000 2.599 71 R HA 0.698 5.038 4.340 -0.000 0.000 0.295 71 R C -1.631 174.698 176.300 0.048 0.000 0.963 71 R CA -0.981 55.139 56.100 0.033 0.000 0.883 71 R CB 2.229 32.568 30.300 0.065 0.000 1.171 71 R HN 0.214 nan 8.270 nan 0.000 0.450 72 L N 2.622 123.880 121.223 0.058 0.000 2.298 72 L HA 0.356 4.696 4.340 -0.000 0.000 0.284 72 L C -0.253 176.733 176.870 0.193 0.000 1.013 72 L CA -0.102 54.808 54.840 0.116 0.000 0.824 72 L CB 1.533 43.618 42.059 0.045 0.000 1.221 72 L HN 0.529 nan 8.230 nan 0.000 0.418 73 E N 1.776 122.083 120.200 0.178 0.000 2.158 73 E HA 0.289 4.639 4.350 -0.000 0.000 0.271 73 E C -0.943 175.651 176.600 -0.010 0.000 0.911 73 E CA -0.624 55.826 56.400 0.085 0.000 0.767 73 E CB 2.086 31.817 29.700 0.051 0.000 1.120 73 E HN 0.547 nan 8.360 nan 0.000 0.405 74 C N 3.002 122.203 119.300 -0.165 0.000 2.644 74 C HA 0.143 4.603 4.460 -0.000 0.000 0.417 74 C C 1.186 176.042 174.990 -0.224 0.000 1.304 74 C CA -0.295 58.448 59.018 -0.460 0.000 2.035 74 C CB -0.322 27.189 27.740 -0.382 0.000 2.673 74 C HN 0.664 nan 8.230 nan 0.000 0.602 75 V N 5.025 124.812 119.914 -0.212 0.000 3.099 75 V HA 0.192 4.312 4.120 -0.000 0.000 0.356 75 V C 1.177 177.206 176.094 -0.108 0.000 1.364 75 V CA 0.176 62.407 62.300 -0.114 0.000 1.229 75 V CB -0.871 30.912 31.823 -0.067 0.000 1.227 75 V HN 0.965 nan 8.190 nan 0.000 0.493 76 K N 1.100 121.419 120.400 -0.135 0.000 2.225 76 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 76 K C 1.987 178.541 176.600 -0.077 0.000 1.047 76 K CA 1.671 57.903 56.287 -0.093 0.000 0.970 76 K CB 0.227 32.670 32.500 -0.094 0.000 0.939 76 K HN 0.621 nan 8.250 nan 0.000 0.472 77 C N 0.538 119.782 119.300 -0.094 0.000 2.551 77 C HA 0.382 4.842 4.460 -0.000 0.000 0.277 77 C C 0.193 175.143 174.990 -0.067 0.000 1.349 77 C CA -0.536 58.438 59.018 -0.074 0.000 1.750 77 C CB 0.217 27.910 27.740 -0.079 0.000 2.058 77 C HN 0.423 nan 8.230 nan 0.000 0.518 78 K N 1.311 121.663 120.400 -0.081 0.000 3.167 78 K HA -0.129 4.191 4.320 -0.000 0.000 0.272 78 K C -0.016 176.551 176.600 -0.055 0.000 1.137 78 K CA 1.093 57.342 56.287 -0.063 0.000 0.800 78 K CB -2.492 29.981 32.500 -0.044 0.000 1.253 78 K HN 0.687 nan 8.250 nan 0.000 0.497 79 T N 0.040 114.554 114.554 -0.066 0.000 2.889 79 T HA 0.707 5.057 4.350 -0.000 0.000 0.278 79 T C 0.392 175.066 174.700 -0.044 0.000 0.995 79 T CA -0.823 61.246 62.100 -0.052 0.000 0.966 79 T CB 1.533 70.367 68.868 -0.055 0.000 1.237 79 T HN 0.144 nan 8.240 nan 0.000 0.591 80 R N -0.753 119.737 120.500 -0.018 0.000 2.929 80 R HA 0.860 5.200 4.340 -0.000 0.000 0.259 80 R C -1.516 174.804 176.300 0.032 0.000 1.141 80 R CA -0.973 55.141 56.100 0.022 0.000 0.991 80 R CB 0.961 31.272 30.300 0.019 0.000 1.287 80 R HN 0.706 nan 8.270 nan 0.000 0.450 81 A N 0.640 123.493 122.820 0.055 0.000 2.539 81 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 81 A C -1.035 176.555 177.584 0.009 0.000 1.073 81 A CA -0.749 51.299 52.037 0.019 0.000 0.700 81 A CB 1.833 20.838 19.000 0.008 0.000 1.296 81 A HN 0.412 nan 8.150 nan 0.000 0.405 82 Q N 0.383 120.181 119.800 -0.002 0.000 2.256 82 Q HA 0.600 4.940 4.340 -0.000 0.000 0.232 82 Q C -0.695 175.297 176.000 -0.013 0.000 0.965 82 Q CA -0.184 55.612 55.803 -0.010 0.000 0.908 82 Q CB 1.298 30.026 28.738 -0.015 0.000 1.209 82 Q HN 0.662 nan 8.270 nan 0.000 0.489 83 L N -0.100 121.109 121.223 -0.022 0.000 2.322 83 L HA 0.444 4.784 4.340 -0.000 0.000 0.269 83 L C 0.607 177.464 176.870 -0.022 0.000 1.012 83 L CA -0.707 54.120 54.840 -0.022 0.000 0.815 83 L CB 1.997 44.036 42.059 -0.032 0.000 1.295 83 L HN 0.535 nan 8.230 nan 0.000 0.438 84 T N 0.999 115.545 114.554 -0.013 0.000 2.816 84 T HA 0.419 4.769 4.350 -0.000 0.000 0.282 84 T C -0.035 174.657 174.700 -0.013 0.000 0.993 84 T CA -0.462 61.632 62.100 -0.010 0.000 0.994 84 T CB 0.432 69.299 68.868 -0.003 0.000 1.025 84 T HN 0.267 nan 8.240 nan 0.000 0.529 85 L N 3.093 124.310 121.223 -0.009 0.000 2.455 85 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 85 L C 0.251 177.119 176.870 -0.003 0.000 1.174 85 L CA 0.208 55.043 54.840 -0.010 0.000 0.869 85 L CB 0.531 42.588 42.059 -0.004 0.000 1.130 85 L HN 0.571 nan 8.230 nan 0.000 0.474 86 K N 1.528 121.925 120.400 -0.006 0.000 2.533 86 K HA 0.519 4.838 4.320 -0.000 0.000 0.272 86 K C -1.223 175.382 176.600 0.009 0.000 0.985 86 K CA -0.949 55.343 56.287 0.009 0.000 0.876 86 K CB 1.645 34.155 32.500 0.017 0.000 1.452 86 K HN 0.221 nan 8.250 nan 0.000 0.439 87 R N 1.179 121.694 120.500 0.025 0.000 2.265 87 R HA 0.591 4.931 4.340 -0.000 0.000 0.319 87 R C -1.369 174.964 176.300 0.056 0.000 1.006 87 R CA -0.110 56.010 56.100 0.032 0.000 0.880 87 R CB 0.261 30.580 30.300 0.032 0.000 1.077 87 R HN 0.655 nan 8.270 nan 0.000 0.454 88 C N 3.588 122.923 119.300 0.059 0.000 3.236 88 C HA 0.474 4.934 4.460 -0.000 0.000 0.312 88 C C 0.624 175.671 174.990 0.096 0.000 1.374 88 C CA -0.862 58.221 59.018 0.107 0.000 1.455 88 C CB 2.275 30.109 27.740 0.155 0.000 1.834 88 C HN 0.945 nan 8.230 nan 0.000 0.460 89 K N 0.446 120.928 120.400 0.137 0.000 2.260 89 K HA 0.224 4.543 4.320 -0.000 0.000 0.191 89 K C 0.240 176.928 176.600 0.145 0.000 1.076 89 K CA 1.177 57.553 56.287 0.149 0.000 1.077 89 K CB -0.523 32.082 32.500 0.175 0.000 1.423 89 K HN 0.832 nan 8.250 nan 0.000 0.462 90 H N -2.570 116.544 119.070 0.072 0.000 4.071 90 H HA -0.179 4.377 4.556 0.000 0.000 0.256 90 H C -1.383 174.087 175.328 0.237 0.000 0.616 90 H CA 1.141 57.257 56.048 0.112 0.000 0.796 90 H CB -0.348 29.459 29.762 0.076 0.000 1.005 90 H HN 0.264 nan 8.280 nan 0.000 0.466 91 F N 0.513 119.988 119.950 -0.793 0.000 2.708 91 F HA 0.345 4.872 4.527 -0.000 0.000 0.309 91 F C -1.413 174.151 175.800 -0.393 0.000 1.120 91 F CA -0.543 57.224 58.000 -0.388 0.000 0.978 91 F CB 1.499 40.347 39.000 -0.253 0.000 1.283 91 F HN 0.553 nan 8.300 nan 0.000 0.439 92 E N 5.355 125.280 120.200 -0.458 0.000 2.171 92 E HA 0.680 5.030 4.350 -0.000 0.000 0.271 92 E C -1.588 174.817 176.600 -0.325 0.000 0.916 92 E CA -0.205 56.038 56.400 -0.261 0.000 0.774 92 E CB 1.739 31.346 29.700 -0.155 0.000 1.128 92 E HN 0.773 nan 8.360 nan 0.000 0.403 93 L N 0.922 122.070 121.223 -0.125 0.000 2.305 93 L HA 0.678 5.018 4.340 -0.000 0.000 0.239 93 L C 0.789 177.644 176.870 -0.025 0.000 1.146 93 L CA -0.298 54.507 54.840 -0.059 0.000 1.038 93 L CB 1.884 43.964 42.059 0.034 0.000 1.591 93 L HN 0.745 nan 8.230 nan 0.000 0.438 94 G N -1.637 107.163 108.800 0.000 0.000 3.254 94 G HA2 0.255 4.215 3.960 -0.000 0.000 0.219 94 G HA3 0.255 4.215 3.960 -0.000 0.000 0.219 94 G C 0.658 175.562 174.900 0.007 0.000 0.964 94 G CA 0.007 45.109 45.100 0.003 0.000 0.823 94 G HN 1.460 nan 8.290 nan 0.000 0.579 95 G N -0.476 108.330 108.800 0.011 0.000 2.140 95 G HA2 0.223 4.183 3.960 -0.000 0.000 0.211 95 G HA3 0.223 4.183 3.960 -0.000 0.000 0.211 95 G C -0.133 174.774 174.900 0.011 0.000 1.013 95 G CA 1.014 46.124 45.100 0.016 0.000 0.705 95 G HN 1.459 nan 8.290 nan 0.000 0.508 96 E N -1.823 118.380 120.200 0.004 0.000 5.433 96 E HA 0.306 4.656 4.350 -0.000 0.000 0.517 96 E C -0.791 175.801 176.600 -0.012 0.000 1.293 96 E CA -0.294 56.105 56.400 -0.001 0.000 2.736 96 E CB 0.136 29.837 29.700 0.001 0.000 0.937 96 E HN 0.500 nan 8.360 nan 0.000 0.287 97 K N 0.133 120.523 120.400 -0.016 0.000 4.707 97 K HA 0.081 4.401 4.320 -0.000 0.000 0.607 97 K C -0.870 175.714 176.600 -0.027 0.000 1.184 97 K CA -0.039 56.233 56.287 -0.024 0.000 0.964 97 K CB 0.096 32.575 32.500 -0.034 0.000 1.183 97 K HN 0.629 nan 8.250 nan 0.000 0.495 98 K N 0.517 120.903 120.400 -0.024 0.000 2.296 98 K HA 0.718 5.038 4.320 -0.000 0.000 0.243 98 K C -0.216 176.367 176.600 -0.028 0.000 1.082 98 K CA -0.789 55.484 56.287 -0.023 0.000 0.929 98 K CB 0.999 33.490 32.500 -0.015 0.000 1.353 98 K HN 0.274 nan 8.250 nan 0.000 0.536 99 Q N 0.416 120.201 119.800 -0.024 0.000 2.680 99 Q HA 0.205 4.545 4.340 -0.000 0.000 0.249 99 Q C -1.365 174.625 176.000 -0.018 0.000 0.669 99 Q CA -0.057 55.731 55.803 -0.025 0.000 1.046 99 Q CB 0.414 29.131 28.738 -0.034 0.000 1.458 99 Q HN 0.475 nan 8.270 nan 0.000 0.354 100 K N -0.882 119.510 120.400 -0.014 0.000 2.399 100 K HA 0.826 5.146 4.320 -0.000 0.000 0.247 100 K C 0.307 176.902 176.600 -0.009 0.000 1.036 100 K CA 0.193 56.473 56.287 -0.011 0.000 0.977 100 K CB 0.840 33.334 32.500 -0.009 0.000 1.272 100 K HN 0.354 nan 8.250 nan 0.000 0.501 101 G N -1.459 107.336 108.800 -0.007 0.000 3.217 101 G HA2 0.570 4.530 3.960 -0.000 0.000 0.213 101 G HA3 0.570 4.530 3.960 -0.000 0.000 0.213 101 G C -0.441 174.456 174.900 -0.005 0.000 1.294 101 G CA 0.804 45.900 45.100 -0.006 0.000 0.987 101 G HN 0.731 nan 8.290 nan 0.000 0.584 102 Q N -3.015 116.782 119.800 -0.004 0.000 2.569 102 Q HA 0.637 4.977 4.340 -0.000 0.000 0.293 102 Q C -0.305 175.693 176.000 -0.003 0.000 0.687 102 Q CA 1.079 56.879 55.803 -0.004 0.000 1.081 102 Q CB -0.962 nan 28.738 nan 0.000 1.217 102 Q HN 2.738 nan 8.270 nan 0.000 0.463 103 A N -2.932 119.886 122.820 -0.004 0.000 2.564 103 A HA 1.228 5.548 4.320 -0.000 0.000 0.291 103 A C 1.220 178.802 177.584 -0.003 0.000 1.102 103 A CA 2.208 54.243 52.037 -0.003 0.000 0.660 103 A CB -0.101 nan 19.000 nan 0.000 1.283 103 A HN 3.219 nan 8.150 nan 0.000 0.430 104 L N -1.962 119.260 121.223 -0.002 0.000 3.566 104 L HA 0.465 4.805 4.340 -0.000 0.000 0.071 104 L C 1.689 178.557 176.870 -0.002 0.000 4.379 104 L CA 3.517 58.356 54.840 -0.002 0.000 0.580 104 L CB -2.990 nan 42.059 nan 0.000 3.524 104 L HN 3.432 nan 8.230 nan 0.000 0.876 105 Q N -1.799 118.000 119.800 -0.002 0.000 3.149 105 Q HA 0.591 4.931 4.340 -0.000 0.000 0.055 105 Q C 0.711 176.709 176.000 -0.003 0.000 1.662 105 Q CA 1.911 57.712 55.803 -0.002 0.000 0.281 105 Q CB -2.135 nan 28.738 nan 0.000 0.584 105 Q HN 3.370 nan 8.270 nan 0.000 0.322 106 F N 0.000 119.948 119.950 -0.003 0.000 2.286 106 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 106 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 106 F CB 0.000 nan 39.000 nan 0.000 1.145 106 F HN 0.000 nan 8.300 nan 0.000 0.574