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 3luu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDPRTQPLEI RPLXISRVXE VDWADGHTSR LTFEHLRVEC PCXXXXXXXX DATA SEQUENCE XXAQIVTGKE HVSVVEVVPV GHYAVQLHFS DGHNTGIFTW EYLRRLDAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.217 58.200 0.029 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 D N 2.148 122.567 120.400 0.033 0.000 2.347 3 D HA 0.508 5.147 4.640 -0.001 0.000 0.235 3 D C -1.765 174.547 176.300 0.019 0.000 1.149 3 D CA -1.873 52.138 54.000 0.018 0.000 0.850 3 D CB 1.736 42.543 40.800 0.011 0.000 1.061 3 D HN 0.041 nan 8.370 nan 0.000 0.487 4 P HA -0.043 nan 4.420 nan 0.000 0.220 4 P C 1.159 178.481 177.300 0.037 0.000 1.148 4 P CA 0.772 63.894 63.100 0.037 0.000 0.803 4 P CB 0.294 32.014 31.700 0.033 0.000 0.782 5 R N -0.610 119.865 120.500 -0.042 0.000 2.127 5 R HA -0.066 4.273 4.340 -0.001 0.000 0.238 5 R C 1.533 177.607 176.300 -0.377 0.000 1.134 5 R CA 1.926 57.920 56.100 -0.177 0.000 0.975 5 R CB -0.993 29.186 30.300 -0.202 0.000 0.865 5 R HN 0.331 nan 8.270 nan 0.000 0.447 6 T N -3.972 110.481 114.554 -0.167 0.000 3.174 6 T HA 0.177 4.526 4.350 -0.001 0.000 0.269 6 T C 0.392 175.213 174.700 0.202 0.000 1.017 6 T CA -0.203 61.832 62.100 -0.108 0.000 0.899 6 T CB 0.690 69.568 68.868 0.016 0.000 1.077 6 T HN 0.123 nan 8.240 nan 0.000 0.552 7 Q N 2.653 122.577 119.800 0.207 0.000 2.390 7 Q HA 0.589 4.928 4.340 -0.001 0.000 0.249 7 Q C -2.972 173.090 176.000 0.105 0.000 0.996 7 Q CA -2.508 53.352 55.803 0.095 0.000 0.899 7 Q CB 0.204 28.971 28.738 0.048 0.000 1.216 7 Q HN 0.454 nan 8.270 nan 0.000 0.465 8 P HA 0.285 nan 4.420 nan 0.000 0.280 8 P C -0.054 177.011 177.300 -0.392 0.000 1.244 8 P CA -0.248 62.506 63.100 -0.578 0.000 0.784 8 P CB 1.332 32.288 31.700 -1.240 0.000 0.913 9 L N 1.082 122.109 121.223 -0.326 0.000 2.316 9 L HA 0.315 4.654 4.340 -0.001 0.000 0.207 9 L C 1.263 178.003 176.870 -0.217 0.000 1.070 9 L CA 0.774 55.487 54.840 -0.212 0.000 0.820 9 L CB 0.061 42.036 42.059 -0.141 0.000 0.992 9 L HN 0.467 nan 8.230 nan 0.000 0.466 10 E N -0.157 119.876 120.200 -0.279 0.000 2.388 10 E HA 0.466 4.815 4.350 -0.001 0.000 0.280 10 E C -1.804 174.641 176.600 -0.258 0.000 1.019 10 E CA -0.639 55.631 56.400 -0.216 0.000 0.806 10 E CB 2.272 31.881 29.700 -0.152 0.000 1.246 10 E HN -0.093 nan 8.360 nan 0.000 0.443 11 I N 2.479 122.945 120.570 -0.174 0.000 2.498 11 I HA 0.461 4.630 4.170 -0.001 0.000 0.290 11 I C -0.593 175.477 176.117 -0.078 0.000 1.032 11 I CA -0.326 60.891 61.300 -0.138 0.000 1.073 11 I CB 1.915 39.873 38.000 -0.070 0.000 1.251 11 I HN 0.364 nan 8.210 nan 0.000 0.426 12 R N 6.143 126.605 120.500 -0.063 0.000 2.472 12 R HA 0.391 4.730 4.340 -0.001 0.000 0.294 12 R C -2.654 173.659 176.300 0.020 0.000 1.243 12 R CA -1.555 54.528 56.100 -0.029 0.000 1.023 12 R CB 1.419 31.692 30.300 -0.045 0.000 1.157 12 R HN 0.281 nan 8.270 nan 0.000 0.530 13 P HA 0.157 nan 4.420 nan 0.000 0.287 13 P C -0.470 176.950 177.300 0.201 0.000 1.307 13 P CA -0.070 63.152 63.100 0.202 0.000 0.777 13 P CB 0.936 32.728 31.700 0.154 0.000 0.883 17 S N 2.522 118.165 115.700 -0.094 0.000 2.522 17 S HA 0.075 4.544 4.470 -0.001 0.000 0.227 17 S C 0.862 175.317 174.600 -0.241 0.000 0.986 17 S CA 0.245 58.366 58.200 -0.132 0.000 0.929 17 S CB -0.118 63.011 63.200 -0.118 0.000 0.769 17 S HN 0.421 nan 8.310 nan 0.000 0.529 18 R N -0.122 120.132 120.500 -0.409 0.000 3.332 18 R HA -0.097 4.242 4.340 -0.001 0.000 0.263 18 R C -0.980 174.650 176.300 -1.117 0.000 1.053 18 R CA 0.525 56.129 56.100 -0.827 0.000 0.705 18 R CB -2.680 27.462 30.300 -0.263 0.000 1.166 18 R HN 0.419 nan 8.270 nan 0.000 0.427 22 V N 2.022 121.789 119.914 -0.245 0.000 2.525 22 V HA 0.293 4.413 4.120 -0.001 0.000 0.299 22 V C -0.909 174.763 176.094 -0.704 0.000 1.034 22 V CA -0.937 61.044 62.300 -0.533 0.000 0.863 22 V CB 1.961 33.322 31.823 -0.769 0.000 0.999 22 V HN 0.583 nan 8.190 nan 0.000 0.423 23 D N 3.456 123.503 120.400 -0.588 0.000 2.225 23 D HA 0.427 5.066 4.640 -0.001 0.000 0.248 23 D C -0.624 175.381 176.300 -0.493 0.000 1.096 23 D CA 0.180 53.931 54.000 -0.414 0.000 0.863 23 D CB 1.449 42.108 40.800 -0.235 0.000 1.156 23 D HN 0.458 nan 8.370 nan 0.000 0.450 24 W N 0.068 121.334 121.300 -0.057 0.000 2.736 24 W HA 0.504 5.163 4.660 -0.002 0.000 0.355 24 W C 1.116 177.617 176.519 -0.030 0.000 1.102 24 W CA -1.023 56.295 57.345 -0.045 0.000 1.164 24 W CB 1.087 30.561 29.460 0.022 0.000 1.422 24 W HN 0.382 nan 8.180 nan 0.000 0.572 25 A N 0.498 123.465 122.820 0.245 0.000 2.119 25 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 25 A C 1.515 179.164 177.584 0.108 0.000 1.153 25 A CA 1.760 53.868 52.037 0.119 0.000 0.692 25 A CB -0.698 18.349 19.000 0.078 0.000 0.799 25 A HN 0.681 nan 8.150 nan 0.000 0.458 26 D N -1.586 118.897 120.400 0.138 0.000 2.352 26 D HA 0.199 4.839 4.640 -0.001 0.000 0.232 26 D C 1.173 177.545 176.300 0.120 0.000 1.055 26 D CA 0.916 54.974 54.000 0.098 0.000 0.891 26 D CB -0.633 40.204 40.800 0.062 0.000 0.897 26 D HN 0.707 nan 8.370 nan 0.000 0.529 27 G N 0.069 108.955 108.800 0.143 0.000 2.176 27 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.253 27 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.253 27 G C 0.103 175.110 174.900 0.177 0.000 0.979 27 G CA 0.346 45.520 45.100 0.123 0.000 0.641 27 G HN 0.719 nan 8.290 nan 0.000 0.530 28 H N 1.110 120.271 119.070 0.151 0.000 2.629 28 H HA 0.638 5.193 4.556 -0.002 0.000 0.357 28 H C 0.037 175.521 175.328 0.260 0.000 1.121 28 H CA 1.122 57.283 56.048 0.188 0.000 1.406 28 H CB 0.918 30.792 29.762 0.186 0.000 1.456 28 H HN 0.060 nan 8.280 nan 0.000 0.579 29 T N 3.975 118.264 114.554 -0.441 0.000 2.786 29 T HA 0.294 4.643 4.350 -0.001 0.000 0.283 29 T C -0.500 173.913 174.700 -0.478 0.000 0.992 29 T CA -0.819 61.083 62.100 -0.330 0.000 0.954 29 T CB 0.772 69.516 68.868 -0.206 0.000 0.934 29 T HN 0.570 nan 8.240 nan 0.000 0.440 30 S N 3.127 118.770 115.700 -0.096 0.000 2.565 30 S HA 0.420 4.889 4.470 -0.001 0.000 0.274 30 S C 0.256 174.871 174.600 0.024 0.000 1.309 30 S CA -0.805 57.457 58.200 0.103 0.000 1.043 30 S CB 0.610 64.076 63.200 0.442 0.000 0.939 30 S HN 0.477 nan 8.310 nan 0.000 0.504 31 R N 2.299 122.830 120.500 0.051 0.000 2.358 31 R HA 0.400 4.740 4.340 -0.001 0.000 0.309 31 R C -1.327 175.019 176.300 0.077 0.000 1.026 31 R CA -0.272 55.845 56.100 0.028 0.000 0.909 31 R CB 0.707 31.006 30.300 -0.002 0.000 1.153 31 R HN 0.469 nan 8.270 nan 0.000 0.515 32 L N 2.852 124.128 121.223 0.088 0.000 2.287 32 L HA 0.346 4.685 4.340 -0.001 0.000 0.287 32 L C 0.773 177.719 176.870 0.127 0.000 1.022 32 L CA -0.790 54.130 54.840 0.133 0.000 0.814 32 L CB 1.922 44.048 42.059 0.110 0.000 1.217 32 L HN 0.595 nan 8.230 nan 0.000 0.420 33 T N -1.191 113.456 114.554 0.154 0.000 2.926 33 T HA 0.083 4.432 4.350 -0.001 0.000 0.307 33 T C 1.297 176.164 174.700 0.278 0.000 1.059 33 T CA -0.355 61.809 62.100 0.106 0.000 1.122 33 T CB 0.558 69.480 68.868 0.089 0.000 0.972 33 T HN 0.245 nan 8.240 nan 0.000 0.545 34 F N 0.663 120.682 119.950 0.115 0.000 2.120 34 F HA -0.049 4.477 4.527 -0.001 0.000 0.300 34 F C 2.485 178.402 175.800 0.195 0.000 1.095 34 F CA 1.415 59.519 58.000 0.173 0.000 1.249 34 F CB -1.146 37.949 39.000 0.158 0.000 0.995 34 F HN 0.875 nan 8.300 nan 0.000 0.480 35 E N -0.574 119.818 120.200 0.320 0.000 2.038 35 E HA -0.276 4.073 4.350 -0.001 0.000 0.195 35 E C 2.323 179.051 176.600 0.213 0.000 1.000 35 E CA 1.541 58.057 56.400 0.192 0.000 0.803 35 E CB -0.504 29.261 29.700 0.109 0.000 0.750 35 E HN 0.593 nan 8.360 nan 0.000 0.448 36 H N 0.103 119.244 119.070 0.118 0.000 2.319 36 H HA -0.132 4.422 4.556 -0.002 0.000 0.299 36 H C 2.409 177.838 175.328 0.168 0.000 1.092 36 H CA 1.412 57.527 56.048 0.111 0.000 1.302 36 H CB 0.031 29.852 29.762 0.097 0.000 1.373 36 H HN 0.181 nan 8.280 nan 0.000 0.497 37 L N 0.140 121.511 121.223 0.247 0.000 2.042 37 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 37 L C 2.865 179.950 176.870 0.358 0.000 1.076 37 L CA 1.386 56.400 54.840 0.289 0.000 0.749 37 L CB -0.314 41.886 42.059 0.236 0.000 0.893 37 L HN 0.196 nan 8.230 nan 0.000 0.432 38 R N 0.532 121.086 120.500 0.090 0.000 2.066 38 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 38 R C 2.104 178.310 176.300 -0.157 0.000 1.131 38 R CA 2.054 57.908 56.100 -0.411 0.000 0.955 38 R CB -0.828 29.135 30.300 -0.563 0.000 0.851 38 R HN 0.368 nan 8.270 nan 0.000 0.432 39 V N -1.386 118.527 119.914 -0.002 0.000 2.809 39 V HA 0.061 4.180 4.120 -0.001 0.000 0.256 39 V C 0.937 177.077 176.094 0.076 0.000 1.080 39 V CA 1.521 63.831 62.300 0.016 0.000 1.102 39 V CB -0.313 31.538 31.823 0.047 0.000 0.705 39 V HN 0.193 nan 8.190 nan 0.000 0.475 40 E N -0.010 120.289 120.200 0.166 0.000 2.444 40 E HA 0.164 4.513 4.350 -0.001 0.000 0.191 40 E C 0.605 177.350 176.600 0.241 0.000 1.041 40 E CA 0.121 56.647 56.400 0.210 0.000 0.883 40 E CB 0.207 30.036 29.700 0.214 0.000 1.024 40 E HN 0.651 nan 8.360 nan 0.000 0.470 41 C N 3.223 122.634 119.300 0.186 0.000 2.616 41 C HA 0.024 4.483 4.460 -0.001 0.000 0.402 41 C C -0.838 174.088 174.990 -0.106 0.000 1.436 41 C CA -1.323 57.767 59.018 0.120 0.000 1.521 41 C CB -0.051 27.834 27.740 0.242 0.000 2.413 41 C HN 0.176 nan 8.230 nan 0.000 0.617 42 P HA -0.013 nan 4.420 nan 0.000 0.217 42 P C 0.803 177.985 177.300 -0.196 0.000 1.148 42 P CA 1.771 64.641 63.100 -0.383 0.000 0.828 42 P CB -0.150 31.150 31.700 -0.667 0.000 0.783 55 Q N 2.680 122.479 119.800 -0.001 0.000 2.260 55 Q HA 0.682 5.021 4.340 -0.001 0.000 0.242 55 Q C -0.991 175.007 176.000 -0.002 0.000 0.932 55 Q CA -0.219 55.582 55.803 -0.003 0.000 0.891 55 Q CB 1.301 30.035 28.738 -0.006 0.000 1.222 55 Q HN 0.677 nan 8.270 nan 0.000 0.453 56 I N 1.985 122.552 120.570 -0.004 0.000 2.328 56 I HA 0.222 4.392 4.170 -0.001 0.000 0.287 56 I C -0.681 175.432 176.117 -0.007 0.000 1.012 56 I CA -0.998 60.300 61.300 -0.004 0.000 1.195 56 I CB 1.759 39.757 38.000 -0.004 0.000 1.350 56 I HN 0.320 nan 8.210 nan 0.000 0.464 57 V N 5.630 125.540 119.914 -0.006 0.000 2.350 57 V HA 0.503 4.623 4.120 -0.001 0.000 0.276 57 V C 0.182 176.270 176.094 -0.011 0.000 1.028 57 V CA -0.075 62.217 62.300 -0.012 0.000 0.860 57 V CB 1.210 33.027 31.823 -0.010 0.000 0.990 57 V HN 0.825 nan 8.190 nan 0.000 0.453 58 T N 2.624 117.169 114.554 -0.015 0.000 2.681 58 T HA 0.650 4.999 4.350 -0.001 0.000 0.296 58 T C 0.624 175.317 174.700 -0.011 0.000 1.157 58 T CA 0.613 62.706 62.100 -0.011 0.000 1.025 58 T CB 1.551 70.415 68.868 -0.007 0.000 1.441 58 T HN 1.538 nan 8.240 nan 0.000 0.504 59 G N 1.632 110.430 108.800 -0.003 0.000 2.136 59 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.242 59 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.242 59 G C 0.353 175.262 174.900 0.015 0.000 0.989 59 G CA 0.479 45.584 45.100 0.009 0.000 0.682 59 G HN 0.573 nan 8.290 nan 0.000 0.522 60 K N 0.484 120.886 120.400 0.003 0.000 2.478 60 K HA 0.153 4.472 4.320 -0.001 0.000 0.205 60 K C 1.869 178.483 176.600 0.023 0.000 1.033 60 K CA 0.475 56.767 56.287 0.009 0.000 1.091 60 K CB 0.484 32.966 32.500 -0.030 0.000 0.844 60 K HN 0.699 nan 8.250 nan 0.000 0.507 61 E N -0.080 120.108 120.200 -0.019 0.000 2.204 61 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 61 E C 0.450 176.957 176.600 -0.156 0.000 0.990 61 E CA 1.397 57.735 56.400 -0.104 0.000 0.821 61 E CB -0.228 29.354 29.700 -0.196 0.000 0.750 61 E HN 0.458 nan 8.360 nan 0.000 0.477 62 H N -0.026 119.085 119.070 0.068 0.000 2.529 62 H HA 0.258 4.813 4.556 -0.002 0.000 0.277 62 H C -0.019 175.377 175.328 0.113 0.000 1.004 62 H CA -0.345 55.752 56.048 0.082 0.000 1.167 62 H CB 0.829 30.626 29.762 0.059 0.000 1.445 62 H HN -0.099 nan 8.280 nan 0.000 0.554 63 V N 1.799 121.835 119.914 0.203 0.000 2.686 63 V HA 0.134 4.253 4.120 -0.001 0.000 0.295 63 V C 0.489 176.759 176.094 0.293 0.000 1.055 63 V CA -0.254 62.171 62.300 0.209 0.000 1.050 63 V CB 1.392 33.294 31.823 0.131 0.000 0.984 63 V HN 0.405 nan 8.190 nan 0.000 0.482 64 S N 3.281 119.136 115.700 0.258 0.000 2.600 64 S HA 0.698 5.167 4.470 -0.001 0.000 0.300 64 S C -0.856 173.660 174.600 -0.139 0.000 1.087 64 S CA -0.844 57.467 58.200 0.185 0.000 0.965 64 S CB 1.860 65.200 63.200 0.234 0.000 1.089 64 S HN 0.364 nan 8.310 nan 0.000 0.496 65 V N 3.236 122.594 119.914 -0.927 0.000 2.408 65 V HA 0.165 4.284 4.120 -0.001 0.000 0.267 65 V C 1.392 177.174 176.094 -0.521 0.000 1.047 65 V CA -0.021 61.740 62.300 -0.899 0.000 0.937 65 V CB 0.646 31.708 31.823 -1.268 0.000 0.999 65 V HN 0.924 nan 8.190 nan 0.000 0.472 66 V N 1.760 121.497 119.914 -0.294 0.000 2.878 66 V HA 0.325 4.445 4.120 -0.001 0.000 0.250 66 V C 0.603 176.600 176.094 -0.162 0.000 1.075 66 V CA 0.832 63.038 62.300 -0.157 0.000 1.096 66 V CB -0.092 31.687 31.823 -0.074 0.000 0.724 66 V HN 0.825 nan 8.190 nan 0.000 0.467 67 E N -1.041 119.045 120.200 -0.190 0.000 2.390 67 E HA 0.618 4.967 4.350 -0.001 0.000 0.280 67 E C -2.075 174.445 176.600 -0.132 0.000 0.992 67 E CA -0.595 55.707 56.400 -0.165 0.000 0.790 67 E CB 2.986 32.542 29.700 -0.240 0.000 1.248 67 E HN 0.044 nan 8.360 nan 0.000 0.447 68 V N 3.139 122.989 119.914 -0.106 0.000 2.407 68 V HA 0.424 4.544 4.120 -0.001 0.000 0.291 68 V C -0.781 175.290 176.094 -0.039 0.000 1.018 68 V CA -0.691 61.557 62.300 -0.087 0.000 0.842 68 V CB 1.574 33.345 31.823 -0.086 0.000 0.996 68 V HN 0.436 nan 8.190 nan 0.000 0.426 69 V N 7.492 127.398 119.914 -0.014 0.000 2.444 69 V HA 0.458 4.577 4.120 -0.001 0.000 0.294 69 V C -2.390 173.683 176.094 -0.034 0.000 1.022 69 V CA -2.077 60.218 62.300 -0.009 0.000 0.850 69 V CB 2.227 34.070 31.823 0.032 0.000 0.992 69 V HN 0.680 nan 8.190 nan 0.000 0.426 70 P HA 0.227 nan 4.420 nan 0.000 0.271 70 P C -0.770 176.471 177.300 -0.098 0.000 1.216 70 P CA -0.090 62.995 63.100 -0.024 0.000 0.776 70 P CB 0.881 32.614 31.700 0.056 0.000 0.881 71 V N 3.430 123.218 119.914 -0.211 0.000 2.326 71 V HA 0.517 4.637 4.120 -0.001 0.000 0.281 71 V C 1.061 176.978 176.094 -0.295 0.000 1.015 71 V CA 0.419 62.557 62.300 -0.270 0.000 0.823 71 V CB 0.266 31.853 31.823 -0.393 0.000 1.009 71 V HN 1.022 nan 8.190 nan 0.000 0.436 72 G N 4.275 112.999 108.800 -0.126 0.000 2.594 72 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.297 72 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.297 72 G C 0.501 175.329 174.900 -0.119 0.000 1.273 72 G CA 0.717 45.767 45.100 -0.085 0.000 0.974 72 G HN 0.736 nan 8.290 nan 0.000 0.552 73 H N 0.062 119.284 119.070 0.253 0.000 2.586 73 H HA 0.209 4.764 4.556 -0.001 0.000 0.273 73 H C 1.837 177.467 175.328 0.503 0.000 0.997 73 H CA 1.384 57.630 56.048 0.329 0.000 1.177 73 H CB 0.196 30.121 29.762 0.272 0.000 1.471 73 H HN 0.674 nan 8.280 nan 0.000 0.538 74 Y N -1.245 119.211 120.300 0.260 0.000 2.430 74 Y HA 0.684 5.233 4.550 -0.002 0.000 0.248 74 Y C 0.446 176.059 175.900 -0.479 0.000 1.108 74 Y CA -0.198 57.969 58.100 0.111 0.000 1.264 74 Y CB 0.570 39.078 38.460 0.081 0.000 1.172 74 Y HN 0.015 nan 8.280 nan 0.000 0.520 75 A N 0.569 122.697 122.820 -1.153 0.000 2.588 75 A HA 0.788 5.107 4.320 -0.001 0.000 0.290 75 A C -1.422 175.563 177.584 -0.998 0.000 1.136 75 A CA -0.227 51.048 52.037 -1.270 0.000 0.681 75 A CB 1.198 19.540 19.000 -1.097 0.000 1.282 75 A HN 0.554 nan 8.150 nan 0.000 0.421 76 V N -1.873 117.601 119.914 -0.734 0.000 2.823 76 V HA 0.767 4.886 4.120 -0.001 0.000 0.312 76 V C -0.492 175.496 176.094 -0.177 0.000 1.072 76 V CA -0.667 61.414 62.300 -0.365 0.000 0.937 76 V CB 1.508 33.192 31.823 -0.231 0.000 1.013 76 V HN 1.029 nan 8.190 nan 0.000 0.430 77 Q N 2.722 122.443 119.800 -0.131 0.000 2.278 77 Q HA 0.627 4.966 4.340 -0.001 0.000 0.257 77 Q C -1.517 174.402 176.000 -0.135 0.000 0.928 77 Q CA -0.644 55.096 55.803 -0.104 0.000 0.932 77 Q CB 1.602 30.267 28.738 -0.121 0.000 1.221 77 Q HN 0.863 nan 8.270 nan 0.000 0.434 78 L N 4.546 125.658 121.223 -0.185 0.000 2.295 78 L HA 0.439 4.778 4.340 -0.001 0.000 0.285 78 L C -0.182 176.325 176.870 -0.604 0.000 1.035 78 L CA -0.780 53.792 54.840 -0.448 0.000 0.806 78 L CB 1.150 42.761 42.059 -0.747 0.000 1.214 78 L HN 0.595 nan 8.230 nan 0.000 0.426 79 H N 3.632 122.397 119.070 -0.508 0.000 2.488 79 H HA 0.382 4.938 4.556 -0.001 0.000 0.322 79 H C -0.905 174.155 175.328 -0.447 0.000 1.078 79 H CA -0.332 55.508 56.048 -0.346 0.000 1.260 79 H CB 1.506 31.150 29.762 -0.197 0.000 1.425 79 H HN 0.310 nan 8.280 nan 0.000 0.471 80 F N 0.323 120.296 119.950 0.037 0.000 2.483 80 F HA 0.059 4.586 4.527 -0.000 0.000 0.329 80 F C 1.772 177.599 175.800 0.045 0.000 1.064 80 F CA -0.687 57.329 58.000 0.026 0.000 0.986 80 F CB 1.534 40.591 39.000 0.095 0.000 1.218 80 F HN 0.488 nan 8.300 nan 0.000 0.484 81 S N -0.997 114.850 115.700 0.245 0.000 2.522 81 S HA -0.133 4.336 4.470 -0.001 0.000 0.227 81 S C 0.956 175.643 174.600 0.144 0.000 0.986 81 S CA 0.876 59.166 58.200 0.151 0.000 0.929 81 S CB -0.595 62.680 63.200 0.126 0.000 0.769 81 S HN 0.709 nan 8.310 nan 0.000 0.529 82 D N 0.396 120.900 120.400 0.172 0.000 2.319 82 D HA 0.251 4.891 4.640 -0.001 0.000 0.230 82 D C 1.404 177.786 176.300 0.137 0.000 1.094 82 D CA 0.564 54.640 54.000 0.125 0.000 0.856 82 D CB -0.563 40.288 40.800 0.085 0.000 0.915 82 D HN 0.555 nan 8.370 nan 0.000 0.517 83 G N 0.082 108.980 108.800 0.164 0.000 2.213 83 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.236 83 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.236 83 G C 0.102 175.110 174.900 0.180 0.000 0.991 83 G CA 0.152 45.339 45.100 0.144 0.000 0.629 83 G HN 0.702 nan 8.290 nan 0.000 0.517 84 H N 0.756 119.910 119.070 0.141 0.000 2.848 84 H HA 0.546 5.101 4.556 -0.001 0.000 0.317 84 H C 1.015 176.471 175.328 0.214 0.000 1.046 84 H CA 1.905 58.045 56.048 0.152 0.000 1.470 84 H CB 0.466 30.298 29.762 0.116 0.000 1.483 84 H HN 0.726 nan 8.280 nan 0.000 0.548 85 N N 2.473 120.946 118.700 -0.377 0.000 1.938 85 N HA 0.052 4.791 4.740 -0.001 0.000 0.225 85 N C 0.299 175.519 175.510 -0.484 0.000 1.400 85 N CA 0.270 53.065 53.050 -0.425 0.000 0.772 85 N CB 0.102 38.445 38.487 -0.240 0.000 1.124 85 N HN 0.589 nan 8.380 nan 0.000 0.513 86 T N -0.668 113.610 114.554 -0.460 0.000 2.698 86 T HA 0.551 4.900 4.350 -0.001 0.000 0.295 86 T C 1.068 175.553 174.700 -0.359 0.000 1.007 86 T CA 0.722 62.624 62.100 -0.331 0.000 0.980 86 T CB 0.734 69.492 68.868 -0.183 0.000 1.036 86 T HN 1.602 nan 8.240 nan 0.000 0.526 87 G N 0.791 109.500 108.800 -0.152 0.000 2.698 87 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.360 87 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.360 87 G C -0.713 174.190 174.900 0.005 0.000 1.005 87 G CA -0.970 44.116 45.100 -0.024 0.000 1.293 87 G HN 0.540 nan 8.290 nan 0.000 0.590 88 I N 2.104 122.586 120.570 -0.148 0.000 2.315 88 I HA 0.500 4.669 4.170 -0.001 0.000 0.291 88 I C -0.151 175.861 176.117 -0.174 0.000 1.006 88 I CA -0.921 60.315 61.300 -0.106 0.000 1.265 88 I CB 0.723 38.636 38.000 -0.144 0.000 1.387 88 I HN 0.227 nan 8.210 nan 0.000 0.475 89 F N 4.113 123.965 119.950 -0.163 0.000 2.402 89 F HA 0.285 4.811 4.527 -0.000 0.000 0.355 89 F C 1.135 176.817 175.800 -0.198 0.000 1.123 89 F CA -0.758 57.208 58.000 -0.057 0.000 1.021 89 F CB 1.432 40.475 39.000 0.071 0.000 1.160 89 F HN 0.428 nan 8.300 nan 0.000 0.451 90 T N -1.308 113.268 114.554 0.038 0.000 2.860 90 T HA 0.026 4.375 4.350 -0.001 0.000 0.299 90 T C 1.154 175.934 174.700 0.135 0.000 1.045 90 T CA -0.494 61.583 62.100 -0.038 0.000 1.071 90 T CB 0.679 69.627 68.868 0.133 0.000 0.985 90 T HN 0.684 nan 8.240 nan 0.000 0.537 91 W N 0.183 121.666 121.300 0.305 0.000 2.321 91 W HA -0.098 4.562 4.660 0.000 0.000 0.306 91 W C 3.034 179.698 176.519 0.241 0.000 1.217 91 W CA 0.770 58.344 57.345 0.381 0.000 1.257 91 W CB -0.590 29.107 29.460 0.394 0.000 1.145 91 W HN 0.761 nan 8.180 nan 0.000 0.509 92 E N 0.087 120.515 120.200 0.380 0.000 2.058 92 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 92 E C 1.704 178.430 176.600 0.211 0.000 0.997 92 E CA 1.786 58.309 56.400 0.204 0.000 0.801 92 E CB -0.973 28.833 29.700 0.176 0.000 0.746 92 E HN 0.508 nan 8.360 nan 0.000 0.450 93 Y N 0.688 121.072 120.300 0.141 0.000 2.145 93 Y HA -0.107 4.442 4.550 -0.001 0.000 0.286 93 Y C 2.152 178.169 175.900 0.195 0.000 1.145 93 Y CA 1.938 60.117 58.100 0.132 0.000 1.148 93 Y CB -0.438 38.087 38.460 0.109 0.000 0.981 93 Y HN 0.141 nan 8.280 nan 0.000 0.507 94 L N -0.518 120.904 121.223 0.331 0.000 2.012 94 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 94 L C 2.623 179.627 176.870 0.224 0.000 1.073 94 L CA 1.708 56.737 54.840 0.316 0.000 0.748 94 L CB -0.534 41.871 42.059 0.577 0.000 0.891 94 L HN 0.080 nan 8.230 nan 0.000 0.431 95 R N 0.515 121.090 120.500 0.126 0.000 2.091 95 R HA -0.151 4.189 4.340 -0.001 0.000 0.238 95 R C 2.328 178.581 176.300 -0.078 0.000 1.136 95 R CA 1.557 57.572 56.100 -0.141 0.000 0.959 95 R CB -0.342 29.627 30.300 -0.553 0.000 0.856 95 R HN 0.156 nan 8.270 nan 0.000 0.437 96 R N -0.343 120.115 120.500 -0.069 0.000 2.096 96 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 96 R C 2.150 178.398 176.300 -0.088 0.000 1.127 96 R CA 1.507 57.563 56.100 -0.073 0.000 0.968 96 R CB -0.349 29.919 30.300 -0.053 0.000 0.861 96 R HN 0.253 nan 8.270 nan 0.000 0.440 97 L N 0.341 121.472 121.223 -0.154 0.000 2.265 97 L HA -0.176 4.163 4.340 -0.001 0.000 0.215 97 L C 1.677 178.571 176.870 0.040 0.000 1.117 97 L CA 0.750 55.505 54.840 -0.140 0.000 0.782 97 L CB -0.371 41.498 42.059 -0.317 0.000 0.914 97 L HN 0.145 nan 8.230 nan 0.000 0.441 98 D N 0.292 120.735 120.400 0.073 0.000 2.221 98 D HA -0.151 4.488 4.640 -0.001 0.000 0.204 98 D C 1.852 178.217 176.300 0.108 0.000 0.982 98 D CA 1.381 55.465 54.000 0.140 0.000 0.857 98 D CB 0.312 41.220 40.800 0.179 0.000 0.934 98 D HN 0.337 nan 8.370 nan 0.000 0.475 99 A N -0.430 122.426 122.820 0.060 0.000 2.382 99 A HA 0.237 4.556 4.320 -0.001 0.000 0.228 99 A C 0.693 178.309 177.584 0.054 0.000 1.217 99 A CA 0.028 52.091 52.037 0.043 0.000 0.923 99 A CB 0.280 19.283 19.000 0.004 0.000 0.979 99 A HN 0.313 nan 8.150 nan 0.000 0.515 100 E N 0.000 120.247 120.200 0.078 0.000 2.725 100 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 100 E CA 0.000 56.449 56.400 0.082 0.000 0.976 100 E CB 0.000 29.726 29.700 0.043 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440