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 1zzj_1_B DATA FIRST_RESID 9 DATA SEQUENCE AMGPIITTQV TIPKDLAGSI IGKGGQRIKQ IRHESGASIK IDEPLEGSED DATA SEQUENCE RIITITGTQD QIQNAQYLLQ NSV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.000 9 A C 0.000 177.585 177.584 0.002 0.000 0.000 9 A CA 0.000 52.038 52.037 0.002 0.000 0.000 9 A CB 0.000 19.001 19.000 0.002 0.000 0.000 10 M N 1.641 121.242 119.600 0.002 0.000 2.200 10 M HA 0.192 4.672 4.480 0.000 0.000 0.265 10 M C 1.510 177.811 176.300 0.001 0.000 1.066 10 M CA 2.011 57.312 55.300 0.002 0.000 1.127 10 M CB -1.620 30.980 32.600 0.001 0.000 1.379 10 M HN 2.107 nan 8.290 nan 0.000 0.420 11 G N 1.592 110.392 108.800 0.001 0.000 2.698 11 G HA2 -0.171 3.789 3.960 0.000 0.000 0.233 11 G HA3 -0.171 3.789 3.960 0.000 0.000 0.233 11 G C -2.379 172.522 174.900 0.000 0.000 1.352 11 G CA -0.561 44.540 45.100 0.001 0.000 0.879 11 G HN 0.340 nan 8.290 nan 0.000 0.567 12 P HA 0.502 nan 4.420 nan 0.000 0.274 12 P C 0.095 177.394 177.300 -0.001 0.000 1.237 12 P CA -0.552 62.548 63.100 -0.000 0.000 0.793 12 P CB 0.551 32.251 31.700 -0.001 0.000 0.977 13 I N 2.484 123.054 120.570 -0.000 0.000 2.471 13 I HA 0.171 4.341 4.170 0.000 0.000 0.286 13 I C 0.986 177.102 176.117 -0.002 0.000 1.079 13 I CA -0.104 61.196 61.300 -0.001 0.000 1.398 13 I CB -0.397 37.603 38.000 0.001 0.000 1.403 13 I HN 0.356 nan 8.210 nan 0.000 0.530 14 I N 2.658 123.227 120.570 -0.003 0.000 3.108 14 I HA 0.649 4.819 4.170 0.000 0.000 0.312 14 I C -0.392 175.721 176.117 -0.005 0.000 1.095 14 I CA -0.659 60.639 61.300 -0.005 0.000 1.000 14 I CB 2.456 40.452 38.000 -0.006 0.000 1.229 14 I HN 0.260 nan 8.210 nan 0.000 0.454 15 T N 1.333 115.883 114.554 -0.006 0.000 2.812 15 T HA 0.471 4.821 4.350 0.000 0.000 0.282 15 T C -0.487 174.207 174.700 -0.010 0.000 0.990 15 T CA -0.354 61.742 62.100 -0.007 0.000 0.960 15 T CB 1.565 70.430 68.868 -0.005 0.000 0.948 15 T HN 0.777 nan 8.240 nan 0.000 0.438 16 T N 3.080 117.627 114.554 -0.012 0.000 2.887 16 T HA 0.540 4.890 4.350 0.000 0.000 0.288 16 T C -1.234 173.457 174.700 -0.015 0.000 1.021 16 T CA -0.629 61.462 62.100 -0.016 0.000 1.000 16 T CB 1.249 70.104 68.868 -0.022 0.000 1.034 16 T HN 0.532 nan 8.240 nan 0.000 0.467 17 Q N 1.755 121.547 119.800 -0.014 0.000 2.342 17 Q HA 0.734 5.074 4.340 0.000 0.000 0.267 17 Q C -0.964 175.027 176.000 -0.016 0.000 1.038 17 Q CA -1.024 54.771 55.803 -0.013 0.000 0.832 17 Q CB 2.445 31.177 28.738 -0.010 0.000 1.323 17 Q HN 0.643 nan 8.270 nan 0.000 0.448 18 V N -2.089 117.816 119.914 -0.015 0.000 3.114 18 V HA 0.775 4.895 4.120 0.000 0.000 0.308 18 V C -0.255 175.832 176.094 -0.011 0.000 1.168 18 V CA -0.954 61.337 62.300 -0.015 0.000 1.015 18 V CB 1.587 33.398 31.823 -0.021 0.000 1.050 18 V HN 0.899 nan 8.190 nan 0.000 0.433 19 T N 0.228 114.776 114.554 -0.010 0.000 2.944 19 T HA 0.806 5.156 4.350 0.000 0.000 0.284 19 T C -0.511 174.185 174.700 -0.007 0.000 1.010 19 T CA -0.609 61.487 62.100 -0.007 0.000 1.025 19 T CB 1.836 70.700 68.868 -0.006 0.000 1.079 19 T HN 1.099 nan 8.240 nan 0.000 0.516 20 I N 1.655 122.222 120.570 -0.004 0.000 2.607 20 I HA 0.422 4.592 4.170 0.000 0.000 0.290 20 I C -2.843 173.274 176.117 -0.002 0.000 1.129 20 I CA -3.111 58.187 61.300 -0.003 0.000 1.042 20 I CB 2.757 40.755 38.000 -0.002 0.000 1.242 20 I HN 0.500 nan 8.210 nan 0.000 0.421 21 P HA 0.037 nan 4.420 nan 0.000 0.262 21 P C -0.012 177.288 177.300 0.000 0.000 1.182 21 P CA 0.013 63.113 63.100 -0.000 0.000 0.761 21 P CB 0.434 32.134 31.700 0.000 0.000 0.795 22 K N 2.977 123.377 120.400 0.000 0.000 2.152 22 K HA -0.232 4.088 4.320 0.000 0.000 0.206 22 K C 0.812 177.413 176.600 0.001 0.000 1.048 22 K CA 1.583 57.871 56.287 0.001 0.000 0.933 22 K CB -0.521 31.979 32.500 0.001 0.000 0.721 22 K HN 0.201 nan 8.250 nan 0.000 0.447 23 D N 1.248 121.649 120.400 0.002 0.000 2.190 23 D HA -0.137 4.503 4.640 0.000 0.000 0.200 23 D C 1.753 178.055 176.300 0.003 0.000 0.992 23 D CA 1.082 55.083 54.000 0.002 0.000 0.854 23 D CB 0.009 40.810 40.800 0.002 0.000 0.936 23 D HN 0.311 nan 8.370 nan 0.000 0.462 24 L N -0.053 121.172 121.223 0.003 0.000 2.592 24 L HA 0.169 4.509 4.340 0.000 0.000 0.227 24 L C 2.180 179.053 176.870 0.004 0.000 1.127 24 L CA -0.028 54.815 54.840 0.004 0.000 0.884 24 L CB 0.076 42.137 42.059 0.004 0.000 1.065 24 L HN -0.085 nan 8.230 nan 0.000 0.457 25 A N 0.358 123.180 122.820 0.003 0.000 2.015 25 A HA -0.084 4.236 4.320 0.000 0.000 0.219 25 A C 2.324 179.911 177.584 0.005 0.000 1.163 25 A CA 1.497 53.536 52.037 0.004 0.000 0.646 25 A CB -0.806 18.196 19.000 0.003 0.000 0.806 25 A HN 0.415 nan 8.150 nan 0.000 0.448 26 G N -0.837 107.966 108.800 0.005 0.000 2.448 26 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 26 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 26 G C 1.726 176.630 174.900 0.006 0.000 1.127 26 G CA 1.212 46.315 45.100 0.005 0.000 0.766 26 G HN 0.482 nan 8.290 nan 0.000 0.552 27 S N 0.357 116.061 115.700 0.007 0.000 2.368 27 S HA -0.033 4.437 4.470 0.000 0.000 0.224 27 S C 2.231 176.837 174.600 0.011 0.000 1.029 27 S CA 0.633 58.838 58.200 0.009 0.000 0.988 27 S CB -0.064 63.142 63.200 0.009 0.000 0.838 27 S HN 0.254 nan 8.310 nan 0.000 0.462 28 I N 1.303 121.879 120.570 0.010 0.000 2.353 28 I HA 0.001 4.171 4.170 0.000 0.000 0.248 28 I C 1.989 178.113 176.117 0.012 0.000 1.119 28 I CA 0.971 62.278 61.300 0.012 0.000 1.417 28 I CB -1.261 36.745 38.000 0.010 0.000 1.078 28 I HN 0.272 nan 8.210 nan 0.000 0.421 29 I N 0.315 120.890 120.570 0.010 0.000 2.277 29 I HA 0.111 4.281 4.170 0.000 0.000 0.243 29 I C 1.263 177.386 176.117 0.009 0.000 1.094 29 I CA 0.842 62.147 61.300 0.009 0.000 1.393 29 I CB -0.580 37.425 38.000 0.007 0.000 1.078 29 I HN 0.360 nan 8.210 nan 0.000 0.417 30 G N 1.217 110.022 108.800 0.008 0.000 2.733 30 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 30 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 30 G C -0.225 174.678 174.900 0.006 0.000 1.373 30 G CA -0.289 44.816 45.100 0.008 0.000 0.838 30 G HN 0.246 nan 8.290 nan 0.000 0.588 31 K N 0.518 120.921 120.400 0.005 0.000 2.511 31 K HA 0.481 4.801 4.320 0.000 0.000 0.280 31 K C 1.929 178.531 176.600 0.004 0.000 1.008 31 K CA 1.492 57.782 56.287 0.004 0.000 1.050 31 K CB 0.180 32.682 32.500 0.004 0.000 0.889 31 K HN 2.691 nan 8.250 nan 0.000 0.484 32 G N 2.773 111.575 108.800 0.002 0.000 2.269 32 G HA2 -0.262 3.698 3.960 0.000 0.000 0.277 32 G HA3 -0.262 3.698 3.960 0.000 0.000 0.277 32 G C 1.222 176.124 174.900 0.002 0.000 1.008 32 G CA 1.073 46.173 45.100 0.002 0.000 0.774 32 G HN 2.272 nan 8.290 nan 0.000 0.511 33 G N -1.626 107.176 108.800 0.004 0.000 2.168 33 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 33 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 33 G C 1.250 176.154 174.900 0.007 0.000 0.977 33 G CA 1.335 46.438 45.100 0.005 0.000 0.659 33 G HN 0.813 nan 8.290 nan 0.000 0.533 34 Q N -0.368 119.436 119.800 0.007 0.000 2.112 34 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 34 Q C 2.484 178.493 176.000 0.015 0.000 0.987 34 Q CA 2.070 57.878 55.803 0.008 0.000 0.858 34 Q CB -0.222 28.520 28.738 0.007 0.000 0.905 34 Q HN 0.740 nan 8.270 nan 0.000 0.420 35 R N 0.893 121.402 120.500 0.015 0.000 2.062 35 R HA 0.029 4.369 4.340 0.000 0.000 0.226 35 R C 2.149 178.463 176.300 0.023 0.000 1.125 35 R CA 0.795 56.906 56.100 0.020 0.000 0.966 35 R CB -0.671 29.639 30.300 0.017 0.000 0.861 35 R HN 0.272 nan 8.270 nan 0.000 0.433 36 I N 0.934 121.516 120.570 0.020 0.000 2.163 36 I HA -0.267 3.903 4.170 0.000 0.000 0.243 36 I C 2.232 178.366 176.117 0.029 0.000 1.085 36 I CA 2.248 63.561 61.300 0.022 0.000 1.347 36 I CB -0.484 37.526 38.000 0.016 0.000 1.044 36 I HN 0.431 nan 8.210 nan 0.000 0.408 37 K N 0.379 120.794 120.400 0.025 0.000 2.113 37 K HA -0.302 4.018 4.320 0.000 0.000 0.208 37 K C 1.902 178.535 176.600 0.056 0.000 1.047 37 K CA 2.103 58.408 56.287 0.030 0.000 0.928 37 K CB -1.180 31.327 32.500 0.012 0.000 0.716 37 K HN 0.711 nan 8.250 nan 0.000 0.446 38 Q N -0.375 119.457 119.800 0.054 0.000 2.119 38 Q HA -0.010 4.330 4.340 0.000 0.000 0.201 38 Q C 2.139 178.185 176.000 0.076 0.000 0.972 38 Q CA 1.438 57.287 55.803 0.076 0.000 0.847 38 Q CB -0.214 28.556 28.738 0.054 0.000 0.903 38 Q HN 0.674 nan 8.270 nan 0.000 0.433 39 I N 0.421 121.023 120.570 0.054 0.000 2.315 39 I HA -0.256 3.914 4.170 0.000 0.000 0.248 39 I C 2.391 178.536 176.117 0.047 0.000 1.117 39 I CA 1.000 62.327 61.300 0.044 0.000 1.404 39 I CB -0.278 37.743 38.000 0.035 0.000 1.071 39 I HN 0.191 nan 8.210 nan 0.000 0.419 40 R N -0.372 120.163 120.500 0.059 0.000 2.092 40 R HA -0.166 4.174 4.340 0.000 0.000 0.231 40 R C 2.286 178.641 176.300 0.091 0.000 1.119 40 R CA 1.279 57.416 56.100 0.062 0.000 0.970 40 R CB -0.718 29.617 30.300 0.059 0.000 0.864 40 R HN 0.556 nan 8.270 nan 0.000 0.440 41 H N 0.991 120.067 119.070 0.009 0.000 2.372 41 H HA -0.039 4.517 4.556 0.000 0.000 0.301 41 H C 1.658 176.992 175.328 0.010 0.000 1.065 41 H CA 1.302 57.355 56.048 0.008 0.000 1.364 41 H CB 0.620 30.386 29.762 0.007 0.000 1.406 41 H HN 0.049 nan 8.280 nan 0.000 0.521 42 E N 0.133 120.296 120.200 -0.061 0.000 2.051 42 E HA -0.148 4.202 4.350 0.000 0.000 0.192 42 E C 2.541 179.097 176.600 -0.073 0.000 0.991 42 E CA 1.193 57.534 56.400 -0.097 0.000 0.799 42 E CB -0.499 29.191 29.700 -0.017 0.000 0.748 42 E HN 0.758 nan 8.360 nan 0.000 0.449 43 S N -0.966 114.720 115.700 -0.024 0.000 2.436 43 S HA 0.176 4.646 4.470 0.000 0.000 0.228 43 S C 2.113 176.701 174.600 -0.020 0.000 1.014 43 S CA 0.953 59.148 58.200 -0.009 0.000 0.950 43 S CB 0.035 63.244 63.200 0.014 0.000 0.784 43 S HN 0.837 nan 8.310 nan 0.000 0.504 44 G N 1.112 109.897 108.800 -0.026 0.000 2.184 44 G HA2 -0.153 3.807 3.960 0.000 0.000 0.264 44 G HA3 -0.153 3.807 3.960 0.000 0.000 0.264 44 G C 0.264 175.168 174.900 0.006 0.000 0.975 44 G CA 0.198 45.290 45.100 -0.013 0.000 0.642 44 G HN 1.320 nan 8.290 nan 0.000 0.536 45 A N 0.093 122.918 122.820 0.008 0.000 2.322 45 A HA 0.748 5.068 4.320 0.000 0.000 0.269 45 A C 0.753 178.346 177.584 0.015 0.000 1.094 45 A CA 0.726 52.769 52.037 0.009 0.000 0.807 45 A CB 0.639 19.643 19.000 0.006 0.000 1.047 45 A HN 1.008 nan 8.150 nan 0.000 0.487 46 S N 0.549 116.256 115.700 0.012 0.000 2.523 46 S HA 0.482 4.952 4.470 0.000 0.000 0.275 46 S C -0.323 174.283 174.600 0.010 0.000 1.281 46 S CA 0.058 58.266 58.200 0.013 0.000 1.050 46 S CB 0.028 63.233 63.200 0.010 0.000 0.937 46 S HN 0.456 nan 8.310 nan 0.000 0.492 47 I N 3.030 123.607 120.570 0.012 0.000 2.439 47 I HA 0.389 4.559 4.170 0.000 0.000 0.285 47 I C -0.258 175.864 176.117 0.008 0.000 1.021 47 I CA -0.499 60.806 61.300 0.009 0.000 1.091 47 I CB 1.721 39.728 38.000 0.011 0.000 1.242 47 I HN 0.404 nan 8.210 nan 0.000 0.439 48 K N 7.060 127.462 120.400 0.004 0.000 2.244 48 K HA 0.718 5.038 4.320 0.000 0.000 0.260 48 K C -1.307 175.294 176.600 0.002 0.000 0.951 48 K CA -0.460 55.829 56.287 0.004 0.000 0.826 48 K CB 1.448 33.949 32.500 0.002 0.000 1.108 48 K HN 0.535 nan 8.250 nan 0.000 0.433 49 I N 3.678 124.250 120.570 0.003 0.000 2.382 49 I HA 0.197 4.367 4.170 0.000 0.000 0.285 49 I C -0.432 175.686 176.117 0.001 0.000 1.007 49 I CA -0.937 60.364 61.300 0.002 0.000 1.142 49 I CB 1.553 39.555 38.000 0.003 0.000 1.289 49 I HN 0.586 nan 8.210 nan 0.000 0.453 50 D N 5.356 125.756 120.400 0.000 0.000 2.361 50 D HA 0.113 4.753 4.640 0.000 0.000 0.239 50 D C 0.367 176.668 176.300 0.000 0.000 1.200 50 D CA -0.095 53.905 54.000 0.000 0.000 0.915 50 D CB 0.794 41.594 40.800 -0.001 0.000 1.170 50 D HN 0.339 nan 8.370 nan 0.000 0.444 51 E N 1.177 121.378 120.200 0.000 0.000 2.418 51 E HA 0.138 4.488 4.350 0.000 0.000 0.261 51 E C -1.956 174.644 176.600 -0.000 0.000 1.070 51 E CA -1.301 55.099 56.400 0.000 0.000 0.931 51 E CB -0.453 29.247 29.700 0.000 0.000 0.954 51 E HN 0.239 nan 8.360 nan 0.000 0.439 52 P HA 0.048 nan 4.420 nan 0.000 0.268 52 P C -0.169 177.131 177.300 -0.000 0.000 1.205 52 P CA -0.067 63.032 63.100 -0.000 0.000 0.771 52 P CB 0.444 32.144 31.700 -0.000 0.000 0.858 53 L N 0.387 121.610 121.223 -0.001 0.000 2.475 53 L HA 0.278 4.618 4.340 0.000 0.000 0.250 53 L C 1.622 178.491 176.870 -0.001 0.000 1.224 53 L CA -0.083 54.756 54.840 -0.001 0.000 0.821 53 L CB -1.027 41.031 42.059 -0.001 0.000 1.141 53 L HN 0.415 nan 8.230 nan 0.000 0.494 54 E N 0.767 120.966 120.200 -0.001 0.000 2.603 54 E HA 0.332 4.682 4.350 0.000 0.000 0.242 54 E C 1.160 177.759 176.600 -0.001 0.000 1.083 54 E CA 0.405 56.805 56.400 -0.001 0.000 0.950 54 E CB -1.290 nan 29.700 nan 0.000 0.952 54 E HN 1.030 nan 8.360 nan 0.000 0.498 55 G N 1.781 110.581 108.800 -0.000 0.000 2.305 55 G HA2 -0.154 3.806 3.960 0.000 0.000 0.287 55 G HA3 -0.154 3.806 3.960 0.000 0.000 0.287 55 G C 0.552 175.451 174.900 -0.000 0.000 1.036 55 G CA 1.494 46.594 45.100 -0.000 0.000 0.887 55 G HN 1.883 nan 8.290 nan 0.000 0.505 56 S N -1.867 113.833 115.700 -0.000 0.000 2.709 56 S HA 0.744 5.214 4.470 0.000 0.000 0.302 56 S C 0.539 175.138 174.600 -0.001 0.000 1.127 56 S CA -0.228 57.972 58.200 -0.001 0.000 0.905 56 S CB 1.957 65.157 63.200 -0.001 0.000 1.151 56 S HN 0.065 nan 8.310 nan 0.000 0.510 57 E N 0.396 120.596 120.200 -0.001 0.000 2.526 57 E HA 0.212 4.562 4.350 0.000 0.000 0.208 57 E C -0.806 175.793 176.600 -0.001 0.000 0.997 57 E CA 0.004 56.404 56.400 -0.000 0.000 0.961 57 E CB 0.393 30.092 29.700 -0.000 0.000 1.030 57 E HN 0.610 nan 8.360 nan 0.000 0.483 58 D N 1.102 121.502 120.400 -0.001 0.000 2.175 58 D HA 0.293 4.933 4.640 0.000 0.000 0.248 58 D C 0.075 176.374 176.300 -0.002 0.000 1.047 58 D CA -0.149 53.850 54.000 -0.002 0.000 0.883 58 D CB 1.555 42.353 40.800 -0.002 0.000 1.180 58 D HN -0.181 nan 8.370 nan 0.000 0.438 59 R N 1.491 121.990 120.500 -0.002 0.000 2.561 59 R HA 0.503 4.843 4.340 0.000 0.000 0.297 59 R C -0.249 176.049 176.300 -0.002 0.000 0.969 59 R CA -0.760 55.339 56.100 -0.002 0.000 0.879 59 R CB 2.107 32.407 30.300 -0.001 0.000 1.178 59 R HN 0.337 nan 8.270 nan 0.000 0.445 60 I N 4.680 125.249 120.570 -0.003 0.000 2.371 60 I HA 0.250 4.420 4.170 0.000 0.000 0.290 60 I C 0.123 176.238 176.117 -0.003 0.000 1.028 60 I CA -0.304 60.994 61.300 -0.004 0.000 1.345 60 I CB 0.915 38.913 38.000 -0.004 0.000 1.407 60 I HN 0.395 nan 8.210 nan 0.000 0.501 61 I N 5.764 126.332 120.570 -0.005 0.000 2.354 61 I HA 0.263 4.433 4.170 0.000 0.000 0.292 61 I C -0.126 175.987 176.117 -0.006 0.000 0.989 61 I CA -0.276 61.021 61.300 -0.005 0.000 1.188 61 I CB 1.647 39.643 38.000 -0.006 0.000 1.342 61 I HN 0.481 nan 8.210 nan 0.000 0.457 62 T N 7.194 121.746 114.554 -0.004 0.000 2.779 62 T HA 0.611 4.961 4.350 0.000 0.000 0.280 62 T C -0.172 174.526 174.700 -0.004 0.000 0.987 62 T CA -0.325 61.772 62.100 -0.005 0.000 0.966 62 T CB 0.962 69.829 68.868 -0.003 0.000 0.933 62 T HN 0.274 nan 8.240 nan 0.000 0.442 63 I N 2.784 123.350 120.570 -0.007 0.000 2.406 63 I HA 0.428 4.598 4.170 0.000 0.000 0.290 63 I C -0.031 176.083 176.117 -0.006 0.000 0.999 63 I CA -0.665 60.630 61.300 -0.007 0.000 1.124 63 I CB 1.969 39.961 38.000 -0.013 0.000 1.289 63 I HN 0.471 nan 8.210 nan 0.000 0.441 64 T N 4.172 118.724 114.554 -0.002 0.000 2.841 64 T HA 0.796 5.146 4.350 0.000 0.000 0.285 64 T C -0.026 174.674 174.700 0.000 0.000 0.991 64 T CA -0.665 61.434 62.100 -0.002 0.000 0.966 64 T CB 1.951 70.820 68.868 0.001 0.000 0.962 64 T HN 1.009 nan 8.240 nan 0.000 0.438 65 G N 1.636 110.435 108.800 -0.001 0.000 2.321 65 G HA2 0.496 4.456 3.960 0.000 0.000 0.296 65 G HA3 0.496 4.456 3.960 0.000 0.000 0.296 65 G C -0.287 174.612 174.900 -0.001 0.000 1.287 65 G CA -0.257 44.843 45.100 0.000 0.000 0.846 65 G HN 0.848 nan 8.290 nan 0.000 0.508 66 T N -1.580 112.974 114.554 -0.000 0.000 2.748 66 T HA 0.248 4.598 4.350 0.000 0.000 0.304 66 T C 1.336 176.036 174.700 -0.001 0.000 1.041 66 T CA 0.808 62.908 62.100 -0.000 0.000 1.033 66 T CB 1.424 70.293 68.868 0.001 0.000 0.995 66 T HN 0.680 nan 8.240 nan 0.000 0.536 67 Q N 0.157 119.957 119.800 -0.001 0.000 2.096 67 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 67 Q C 1.629 177.630 176.000 0.001 0.000 0.982 67 Q CA 2.299 58.101 55.803 -0.003 0.000 0.850 67 Q CB -0.442 28.295 28.738 -0.002 0.000 0.901 67 Q HN 0.820 nan 8.270 nan 0.000 0.422 68 D N 0.167 120.572 120.400 0.008 0.000 2.104 68 D HA -0.183 4.457 4.640 0.000 0.000 0.194 68 D C 2.013 178.325 176.300 0.019 0.000 0.994 68 D CA 1.435 55.446 54.000 0.018 0.000 0.830 68 D CB -0.046 40.764 40.800 0.017 0.000 0.959 68 D HN 0.324 nan 8.370 nan 0.000 0.452 69 Q N -0.404 119.402 119.800 0.010 0.000 2.124 69 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 69 Q C 2.298 178.302 176.000 0.007 0.000 0.977 69 Q CA 0.798 56.606 55.803 0.008 0.000 0.850 69 Q CB 0.034 28.773 28.738 0.002 0.000 0.901 69 Q HN 0.389 nan 8.270 nan 0.000 0.429 70 I N 0.062 120.630 120.570 -0.003 0.000 2.353 70 I HA -0.261 3.909 4.170 0.000 0.000 0.248 70 I C 2.526 178.623 176.117 -0.034 0.000 1.119 70 I CA 0.966 62.256 61.300 -0.016 0.000 1.417 70 I CB -0.113 37.875 38.000 -0.021 0.000 1.078 70 I HN 0.263 nan 8.210 nan 0.000 0.421 71 Q N 1.267 121.049 119.800 -0.030 0.000 2.084 71 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 71 Q C 1.896 177.905 176.000 0.014 0.000 0.978 71 Q CA 2.161 57.928 55.803 -0.061 0.000 0.844 71 Q CB -0.135 28.594 28.738 -0.016 0.000 0.898 71 Q HN 0.443 nan 8.270 nan 0.000 0.426 72 N N -0.914 117.839 118.700 0.088 0.000 2.018 72 N HA -0.263 4.477 4.740 0.000 0.000 0.196 72 N C 1.663 177.233 175.510 0.100 0.000 1.043 72 N CA 1.583 54.713 53.050 0.133 0.000 0.856 72 N CB -0.251 38.276 38.487 0.068 0.000 1.042 72 N HN 0.373 nan 8.380 nan 0.000 0.423 73 A N 0.247 123.091 122.820 0.039 0.000 1.940 73 A HA -0.232 4.088 4.320 0.000 0.000 0.219 73 A C 2.081 179.668 177.584 0.004 0.000 1.176 73 A CA 1.500 53.550 52.037 0.022 0.000 0.631 73 A CB -0.664 18.340 19.000 0.006 0.000 0.814 73 A HN 0.500 nan 8.150 nan 0.000 0.446 74 Q N -1.877 117.893 119.800 -0.051 0.000 2.119 74 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 74 Q C 1.830 177.771 176.000 -0.099 0.000 0.972 74 Q CA 1.685 57.419 55.803 -0.114 0.000 0.847 74 Q CB -0.269 28.338 28.738 -0.219 0.000 0.903 74 Q HN 0.876 nan 8.270 nan 0.000 0.433 75 Y N 0.228 120.527 120.300 -0.002 0.000 2.163 75 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 75 Y C 2.065 177.965 175.900 -0.001 0.000 1.136 75 Y CA 0.756 58.855 58.100 -0.002 0.000 1.147 75 Y CB -0.014 38.444 38.460 -0.003 0.000 0.987 75 Y HN 0.064 nan 8.280 nan 0.000 0.509 76 L N -0.461 120.859 121.223 0.161 0.000 2.042 76 L HA -0.266 4.074 4.340 0.000 0.000 0.210 76 L C 2.214 179.121 176.870 0.062 0.000 1.076 76 L CA 1.168 56.062 54.840 0.090 0.000 0.749 76 L CB -0.701 41.396 42.059 0.064 0.000 0.893 76 L HN 0.299 nan 8.230 nan 0.000 0.432 77 L N -0.930 120.320 121.223 0.045 0.000 2.083 77 L HA -0.218 4.122 4.340 0.000 0.000 0.209 77 L C 2.852 179.740 176.870 0.030 0.000 1.083 77 L CA 0.918 55.773 54.840 0.026 0.000 0.752 77 L CB -0.481 41.582 42.059 0.007 0.000 0.899 77 L HN 0.316 nan 8.230 nan 0.000 0.433 78 Q N 0.117 119.943 119.800 0.044 0.000 2.050 78 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 78 Q C 1.926 177.958 176.000 0.054 0.000 0.980 78 Q CA 1.690 57.524 55.803 0.051 0.000 0.840 78 Q CB -0.638 28.147 28.738 0.079 0.000 0.898 78 Q HN 0.639 nan 8.270 nan 0.000 0.424 79 N N -0.143 118.598 118.700 0.067 0.000 2.223 79 N HA -0.095 4.645 4.740 0.000 0.000 0.185 79 N C 1.768 177.298 175.510 0.033 0.000 1.016 79 N CA 0.917 53.996 53.050 0.049 0.000 0.863 79 N CB 0.012 38.528 38.487 0.048 0.000 0.983 79 N HN 0.062 nan 8.380 nan 0.000 0.429 80 S N 0.620 116.339 115.700 0.032 0.000 2.370 80 S HA -0.058 4.412 4.470 0.000 0.000 0.226 80 S C 1.292 175.903 174.600 0.019 0.000 1.033 80 S CA 0.618 58.832 58.200 0.024 0.000 1.011 80 S CB -0.087 63.127 63.200 0.022 0.000 0.852 80 S HN 0.056 nan 8.310 nan 0.000 0.457 81 V N 0.000 119.926 119.914 0.020 0.000 2.409 81 V HA 0.000 4.120 4.120 0.000 0.000 0.244 81 V CA 0.000 62.309 62.300 0.016 0.000 1.235 81 V CB 0.000 31.832 31.823 0.015 0.000 1.184 81 V HN 0.000 nan 8.190 nan 0.000 0.556