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 1ff0_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPIMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.619 120.428 119.800 0.015 0.000 2.331 2 Q HA 0.684 5.023 4.340 -0.002 0.000 0.267 2 Q C -1.197 174.814 176.000 0.018 0.000 1.006 2 Q CA -0.704 55.106 55.803 0.013 0.000 0.818 2 Q CB 1.263 30.014 28.738 0.021 0.000 1.276 2 Q HN 0.394 nan 8.270 nan 0.000 0.450 3 I N 4.046 124.620 120.570 0.007 0.000 2.382 3 I HA 0.259 4.428 4.170 -0.002 0.000 0.286 3 I C 0.480 176.595 176.117 -0.002 0.000 1.002 3 I CA -0.748 60.559 61.300 0.010 0.000 1.135 3 I CB 1.749 39.747 38.000 -0.003 0.000 1.288 3 I HN 0.721 nan 8.210 nan 0.000 0.448 4 T N 3.612 118.179 114.554 0.021 0.000 2.788 4 T HA 0.436 4.785 4.350 -0.002 0.000 0.287 4 T C 0.466 175.105 174.700 -0.103 0.000 1.007 4 T CA -0.526 61.550 62.100 -0.039 0.000 1.005 4 T CB 1.239 70.158 68.868 0.086 0.000 1.012 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N -0.089 120.954 121.223 -0.300 0.000 3.017 5 L HA 0.331 4.670 4.340 -0.002 0.000 0.255 5 L C 1.091 177.820 176.870 -0.235 0.000 1.247 5 L CA -0.590 54.103 54.840 -0.244 0.000 1.038 5 L CB -0.306 41.606 42.059 -0.246 0.000 1.380 5 L HN 0.768 nan 8.230 nan 0.000 0.548 6 W N 1.686 122.980 121.300 -0.010 0.000 2.374 6 W HA -0.098 4.560 4.660 -0.004 0.000 0.288 6 W C 1.313 177.826 176.519 -0.011 0.000 1.218 6 W CA 0.408 57.747 57.345 -0.010 0.000 1.245 6 W CB 0.144 29.599 29.460 -0.007 0.000 1.126 6 W HN 0.136 nan 8.180 nan 0.000 0.545 7 K N -0.471 120.043 120.400 0.189 0.000 2.433 7 K HA 0.538 4.857 4.320 -0.002 0.000 0.252 7 K C -0.428 176.201 176.600 0.049 0.000 1.015 7 K CA -1.084 55.266 56.287 0.105 0.000 0.860 7 K CB 0.927 33.486 32.500 0.099 0.000 1.359 7 K HN -0.288 nan 8.250 nan 0.000 0.452 8 R N 1.641 122.159 120.500 0.029 0.000 2.504 8 R HA 0.045 4.384 4.340 -0.002 0.000 0.291 8 R C -1.878 174.427 176.300 0.008 0.000 0.974 8 R CA -1.021 55.084 56.100 0.008 0.000 1.077 8 R CB -0.166 30.137 30.300 0.005 0.000 0.926 8 R HN 0.470 nan 8.270 nan 0.000 0.407 9 P HA 0.019 nan 4.420 nan 0.000 0.256 9 P C -0.792 176.505 177.300 -0.004 0.000 1.688 9 P CA 0.339 63.436 63.100 -0.004 0.000 1.162 9 P CB 0.190 31.879 31.700 -0.018 0.000 1.870 10 L N 3.830 125.055 121.223 0.004 0.000 2.309 10 L HA 0.578 4.917 4.340 -0.002 0.000 0.282 10 L C 0.776 177.649 176.870 0.005 0.000 1.036 10 L CA -0.958 53.883 54.840 0.002 0.000 0.806 10 L CB 1.851 43.913 42.059 0.005 0.000 1.220 10 L HN 0.141 nan 8.230 nan 0.000 0.429 11 V N -1.037 118.878 119.914 0.002 0.000 3.130 11 V HA 0.604 4.723 4.120 -0.002 0.000 0.310 11 V C -0.149 175.949 176.094 0.007 0.000 1.158 11 V CA -0.659 61.645 62.300 0.006 0.000 1.029 11 V CB 1.864 33.690 31.823 0.005 0.000 1.057 11 V HN 0.637 nan 8.190 nan 0.000 0.436 12 T N 3.986 118.547 114.554 0.011 0.000 2.869 12 T HA 0.695 5.043 4.350 -0.002 0.000 0.295 12 T C -0.022 174.685 174.700 0.012 0.000 0.987 12 T CA 0.189 62.294 62.100 0.010 0.000 1.109 12 T CB 0.471 69.346 68.868 0.011 0.000 0.932 12 T HN 0.944 nan 8.240 nan 0.000 0.518 13 I N -0.392 120.181 120.570 0.006 0.000 3.002 13 I HA 0.790 4.959 4.170 -0.002 0.000 0.310 13 I C -0.742 175.375 176.117 0.000 0.000 1.087 13 I CA -1.342 59.962 61.300 0.006 0.000 1.017 13 I CB 2.328 40.328 38.000 0.001 0.000 1.226 13 I HN 0.353 nan 8.210 nan 0.000 0.443 14 K N 4.568 124.968 120.400 0.000 0.000 2.463 14 K HA 0.708 5.027 4.320 -0.002 0.000 0.255 14 K C -1.849 174.743 176.600 -0.013 0.000 0.942 14 K CA -0.639 55.644 56.287 -0.007 0.000 0.814 14 K CB 2.035 34.533 32.500 -0.003 0.000 1.122 14 K HN 0.820 nan 8.250 nan 0.000 0.425 15 I N 2.620 123.176 120.570 -0.024 0.000 2.692 15 I HA 0.374 4.542 4.170 -0.002 0.000 0.293 15 I C 0.318 176.404 176.117 -0.051 0.000 1.200 15 I CA 0.016 61.293 61.300 -0.038 0.000 1.036 15 I CB 1.852 39.825 38.000 -0.046 0.000 1.258 15 I HN 0.867 nan 8.210 nan 0.000 0.421 16 G N 4.549 113.314 108.800 -0.059 0.000 2.258 16 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.274 16 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.274 16 G C 1.039 175.913 174.900 -0.044 0.000 1.021 16 G CA 0.541 45.602 45.100 -0.065 0.000 0.798 16 G HN 2.146 nan 8.290 nan 0.000 0.507 17 G N -2.128 106.653 108.800 -0.031 0.000 2.148 17 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.254 17 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.254 17 G C 0.105 174.992 174.900 -0.021 0.000 0.981 17 G CA 1.127 46.214 45.100 -0.022 0.000 0.670 17 G HN 1.202 nan 8.290 nan 0.000 0.528 18 Q N -0.821 118.964 119.800 -0.025 0.000 2.377 18 Q HA 0.700 5.039 4.340 -0.002 0.000 0.271 18 Q C -0.152 175.836 176.000 -0.019 0.000 1.077 18 Q CA -0.885 54.904 55.803 -0.023 0.000 0.820 18 Q CB 2.134 30.855 28.738 -0.028 0.000 1.347 18 Q HN 0.261 nan 8.270 nan 0.000 0.444 19 L N 2.231 123.445 121.223 -0.014 0.000 2.289 19 L HA 0.540 4.879 4.340 -0.002 0.000 0.285 19 L C -0.292 176.571 176.870 -0.011 0.000 1.049 19 L CA -0.234 54.600 54.840 -0.010 0.000 0.804 19 L CB 0.887 42.942 42.059 -0.006 0.000 1.195 19 L HN 0.477 nan 8.230 nan 0.000 0.428 20 K N 2.140 122.533 120.400 -0.010 0.000 2.495 20 K HA 0.480 4.799 4.320 -0.002 0.000 0.268 20 K C -1.307 175.289 176.600 -0.007 0.000 1.008 20 K CA -1.046 55.235 56.287 -0.011 0.000 0.882 20 K CB 2.360 34.850 32.500 -0.016 0.000 1.443 20 K HN 0.316 nan 8.250 nan 0.000 0.447 21 E N 0.859 121.055 120.200 -0.006 0.000 2.175 21 E HA 0.551 4.900 4.350 -0.002 0.000 0.278 21 E C -1.127 175.469 176.600 -0.006 0.000 0.969 21 E CA -0.525 55.873 56.400 -0.004 0.000 0.796 21 E CB 1.938 31.637 29.700 -0.002 0.000 1.104 21 E HN 0.653 nan 8.360 nan 0.000 0.395 22 A N 2.687 125.504 122.820 -0.005 0.000 2.454 22 A HA 0.578 4.897 4.320 -0.002 0.000 0.302 22 A C -1.244 176.335 177.584 -0.008 0.000 1.079 22 A CA -0.748 51.284 52.037 -0.008 0.000 0.731 22 A CB 1.189 20.184 19.000 -0.008 0.000 1.299 22 A HN 0.456 nan 8.150 nan 0.000 0.413 23 L N 1.693 122.910 121.223 -0.011 0.000 2.276 23 L HA 0.486 4.825 4.340 -0.002 0.000 0.286 23 L C -0.679 176.182 176.870 -0.015 0.000 1.061 23 L CA -0.151 54.682 54.840 -0.013 0.000 0.807 23 L CB 0.520 42.570 42.059 -0.015 0.000 1.177 23 L HN 0.579 nan 8.230 nan 0.000 0.429 24 L N 5.119 126.331 121.223 -0.017 0.000 2.385 24 L HA 0.247 4.586 4.340 -0.002 0.000 0.281 24 L C -0.417 176.439 176.870 -0.023 0.000 1.106 24 L CA -0.040 54.787 54.840 -0.021 0.000 0.856 24 L CB 0.251 42.295 42.059 -0.025 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 1.935 122.322 120.400 -0.022 0.000 2.461 25 D HA 0.113 4.752 4.640 -0.002 0.000 0.240 25 D C 1.198 177.485 176.300 -0.022 0.000 1.094 25 D CA -0.389 53.597 54.000 -0.024 0.000 0.868 25 D CB 1.469 42.254 40.800 -0.024 0.000 1.062 25 D HN 0.565 nan 8.370 nan 0.000 0.530 26 T N -0.218 114.322 114.554 -0.023 0.000 3.035 26 T HA 0.030 4.379 4.350 -0.002 0.000 0.268 26 T C 1.611 176.301 174.700 -0.017 0.000 1.109 26 T CA 0.563 62.652 62.100 -0.017 0.000 1.119 26 T CB 0.096 68.956 68.868 -0.014 0.000 0.900 26 T HN 0.301 nan 8.240 nan 0.000 0.503 27 G N 0.482 109.268 108.800 -0.024 0.000 3.141 27 G HA2 0.541 4.500 3.960 -0.002 0.000 0.218 27 G HA3 0.541 4.500 3.960 -0.002 0.000 0.218 27 G C 0.304 175.188 174.900 -0.027 0.000 1.170 27 G CA -0.027 45.058 45.100 -0.026 0.000 0.769 27 G HN 0.796 nan 8.290 nan 0.000 0.546 28 A N 0.179 122.985 122.820 -0.023 0.000 2.287 28 A HA 0.565 4.884 4.320 -0.002 0.000 0.317 28 A C 0.496 178.072 177.584 -0.012 0.000 1.220 28 A CA -0.491 51.533 52.037 -0.022 0.000 0.835 28 A CB 1.115 20.102 19.000 -0.022 0.000 1.180 28 A HN 0.015 nan 8.150 nan 0.000 0.500 29 D N 0.874 121.268 120.400 -0.009 0.000 2.117 29 D HA -0.036 4.603 4.640 -0.002 0.000 0.198 29 D C 0.245 176.549 176.300 0.006 0.000 0.982 29 D CA 1.617 55.618 54.000 0.001 0.000 0.828 29 D CB 0.312 41.115 40.800 0.006 0.000 0.967 29 D HN 0.668 nan 8.370 nan 0.000 0.464 30 D N -0.996 119.408 120.400 0.007 0.000 2.553 30 D HA 0.280 4.919 4.640 -0.002 0.000 0.249 30 D C -0.520 175.786 176.300 0.010 0.000 1.062 30 D CA -0.349 53.659 54.000 0.015 0.000 1.085 30 D CB 1.855 42.670 40.800 0.026 0.000 1.350 30 D HN -0.212 nan 8.370 nan 0.000 0.575 31 T N 0.636 115.200 114.554 0.017 0.000 2.767 31 T HA 0.420 4.769 4.350 -0.002 0.000 0.284 31 T C -0.235 174.475 174.700 0.017 0.000 0.973 31 T CA -0.514 61.594 62.100 0.013 0.000 0.996 31 T CB 1.099 69.976 68.868 0.015 0.000 0.927 31 T HN 0.036 nan 8.240 nan 0.000 0.456 32 V N 5.417 125.335 119.914 0.006 0.000 2.407 32 V HA 0.480 4.599 4.120 -0.002 0.000 0.291 32 V C -0.470 175.621 176.094 -0.004 0.000 1.018 32 V CA -0.946 61.357 62.300 0.006 0.000 0.842 32 V CB 1.311 33.133 31.823 -0.002 0.000 0.996 32 V HN 0.718 nan 8.190 nan 0.000 0.426 33 I N 3.546 124.113 120.570 -0.005 0.000 2.562 33 I HA 0.394 4.563 4.170 -0.002 0.000 0.301 33 I C 0.737 176.839 176.117 -0.024 0.000 1.003 33 I CA -0.739 60.550 61.300 -0.019 0.000 1.127 33 I CB 2.016 39.998 38.000 -0.031 0.000 1.304 33 I HN 0.887 nan 8.210 nan 0.000 0.446 34 E N 3.225 123.409 120.200 -0.027 0.000 2.459 34 E HA -0.076 4.273 4.350 -0.002 0.000 0.264 34 E C -0.231 176.345 176.600 -0.039 0.000 1.055 34 E CA -0.421 55.961 56.400 -0.029 0.000 0.957 34 E CB 0.550 30.234 29.700 -0.026 0.000 0.952 34 E HN 0.435 nan 8.360 nan 0.000 0.448 35 E N 2.976 123.152 120.200 -0.039 0.000 2.694 35 E HA -0.040 4.308 4.350 -0.002 0.000 0.250 35 E C -0.567 176.000 176.600 -0.055 0.000 0.963 35 E CA 0.798 57.168 56.400 -0.050 0.000 0.949 35 E CB 0.064 29.737 29.700 -0.044 0.000 0.911 35 E HN 0.540 nan 8.360 nan 0.000 0.500 36 M N 1.687 121.243 119.600 -0.073 0.000 2.465 36 M HA 0.385 4.864 4.480 -0.002 0.000 0.284 36 M C -0.954 175.289 176.300 -0.095 0.000 1.212 36 M CA -0.745 54.508 55.300 -0.078 0.000 0.910 36 M CB 1.959 34.506 32.600 -0.087 0.000 1.725 36 M HN 0.057 nan 8.290 nan 0.000 0.477 37 S N 2.707 118.364 115.700 -0.072 0.000 4.175 37 S HA 0.285 4.754 4.470 -0.002 0.000 0.193 37 S C -0.242 174.312 174.600 -0.078 0.000 1.373 37 S CA -0.488 57.678 58.200 -0.056 0.000 0.908 37 S CB -1.021 62.164 63.200 -0.025 0.000 1.547 37 S HN 0.489 nan 8.310 nan 0.000 0.440 38 L N 5.045 126.168 121.223 -0.166 0.000 2.410 38 L HA 0.330 4.669 4.340 -0.002 0.000 0.273 38 L C -1.639 175.173 176.870 -0.097 0.000 1.144 38 L CA -1.570 53.111 54.840 -0.264 0.000 0.863 38 L CB 0.070 41.717 42.059 -0.688 0.000 1.140 38 L HN 0.229 nan 8.230 nan 0.000 0.463 39 P HA 0.508 nan 4.420 nan 0.000 0.276 39 P C -0.186 177.239 177.300 0.208 0.000 1.244 39 P CA 0.008 63.168 63.100 0.099 0.000 0.801 39 P CB 1.167 32.900 31.700 0.056 0.000 1.006 40 G N 0.142 109.093 108.800 0.252 0.000 2.498 40 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.651 40 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.651 40 G C -0.922 174.181 174.900 0.338 0.000 1.284 40 G CA -0.855 44.408 45.100 0.272 0.000 0.950 40 G HN 0.755 nan 8.290 nan 0.000 0.511 41 R N 0.138 120.754 120.500 0.194 0.000 2.539 41 R HA 0.693 5.032 4.340 -0.002 0.000 0.275 41 R C 0.408 176.719 176.300 0.017 0.000 1.077 41 R CA 0.261 56.385 56.100 0.039 0.000 1.097 41 R CB 0.301 30.586 30.300 -0.024 0.000 1.018 41 R HN 0.951 nan 8.270 nan 0.000 0.483 42 W N 1.504 122.642 121.300 -0.270 0.000 3.025 42 W HA 0.486 5.146 4.660 -0.000 0.000 0.343 42 W C -1.551 174.809 176.519 -0.266 0.000 1.246 42 W CA -0.989 56.061 57.345 -0.491 0.000 1.178 42 W CB 0.858 29.715 29.460 -1.005 0.000 1.463 42 W HN 0.441 nan 8.180 nan 0.000 0.578 43 K N 2.949 123.397 120.400 0.080 0.000 2.397 43 K HA 0.418 4.737 4.320 -0.002 0.000 0.253 43 K C -2.561 174.199 176.600 0.266 0.000 0.932 43 K CA -1.808 54.494 56.287 0.024 0.000 0.795 43 K CB 2.746 35.240 32.500 -0.010 0.000 1.159 43 K HN 0.017 nan 8.250 nan 0.000 0.424 44 P HA 0.151 nan 4.420 nan 0.000 0.282 44 P C -0.680 176.709 177.300 0.147 0.000 1.274 44 P CA -0.147 63.141 63.100 0.313 0.000 0.770 44 P CB 0.381 32.255 31.700 0.291 0.000 0.867 45 I N -0.079 120.568 120.570 0.129 0.000 3.343 45 I HA 0.651 4.819 4.170 -0.002 0.000 0.315 45 I C -0.974 175.202 176.117 0.098 0.000 1.153 45 I CA -2.035 59.320 61.300 0.093 0.000 0.952 45 I CB 2.356 40.407 38.000 0.086 0.000 1.287 45 I HN 0.075 nan 8.210 nan 0.000 0.472 46 M N 2.684 122.350 119.600 0.110 0.000 2.395 46 M HA 0.581 5.060 4.480 -0.002 0.000 0.307 46 M C -1.446 175.023 176.300 0.282 0.000 1.091 46 M CA -0.608 54.795 55.300 0.171 0.000 0.919 46 M CB 2.626 35.297 32.600 0.118 0.000 1.662 46 M HN 0.566 nan 8.290 nan 0.000 0.440 47 I N 1.126 121.866 120.570 0.283 0.000 2.828 47 I HA 0.925 5.094 4.170 -0.002 0.000 0.302 47 I C -0.359 175.722 176.117 -0.060 0.000 1.101 47 I CA -0.025 61.377 61.300 0.169 0.000 1.031 47 I CB 2.425 40.463 38.000 0.064 0.000 1.231 47 I HN 0.723 nan 8.210 nan 0.000 0.427 48 G N 2.190 110.700 108.800 -0.484 0.000 2.749 48 G HA2 0.804 4.763 3.960 -0.002 0.000 0.300 48 G HA3 0.804 4.763 3.960 -0.002 0.000 0.300 48 G C -0.894 173.677 174.900 -0.547 0.000 1.352 48 G CA -0.167 44.436 45.100 -0.828 0.000 0.789 48 G HN 1.124 nan 8.290 nan 0.000 0.509 49 G N -1.379 107.136 108.800 -0.476 0.000 2.539 49 G HA2 0.374 4.332 3.960 -0.002 0.000 0.138 49 G HA3 0.374 4.332 3.960 -0.002 0.000 0.138 49 G C -1.015 173.774 174.900 -0.184 0.000 1.148 49 G CA -0.636 44.307 45.100 -0.262 0.000 1.057 49 G HN 0.761 nan 8.290 nan 0.000 0.511 50 I N 2.288 122.790 120.570 -0.113 0.000 2.598 50 I HA 0.324 4.493 4.170 -0.002 0.000 0.284 50 I C 1.579 177.659 176.117 -0.062 0.000 1.140 50 I CA 2.019 63.276 61.300 -0.071 0.000 1.420 50 I CB 0.696 38.666 38.000 -0.051 0.000 1.387 50 I HN 1.484 nan 8.210 nan 0.000 0.553 51 G N 3.685 112.462 108.800 -0.038 0.000 2.213 51 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.236 51 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.236 51 G C 0.500 175.400 174.900 0.000 0.000 0.991 51 G CA -0.177 44.912 45.100 -0.017 0.000 0.629 51 G HN 1.512 nan 8.290 nan 0.000 0.517 52 G N -1.291 107.492 108.800 -0.027 0.000 2.297 52 G HA2 0.410 4.368 3.960 -0.002 0.000 0.209 52 G HA3 0.410 4.368 3.960 -0.002 0.000 0.209 52 G C -0.591 174.269 174.900 -0.066 0.000 1.267 52 G CA -0.117 45.012 45.100 0.050 0.000 1.127 52 G HN 1.087 nan 8.290 nan 0.000 0.498 53 F N 0.736 120.688 119.950 0.003 0.000 2.523 53 F HA 0.851 5.377 4.527 -0.001 0.000 0.329 53 F C 0.966 176.769 175.800 0.004 0.000 1.061 53 F CA -0.370 57.632 58.000 0.005 0.000 0.967 53 F CB 1.872 40.876 39.000 0.007 0.000 1.218 53 F HN 0.663 nan 8.300 nan 0.000 0.480 54 I N -1.371 119.311 120.570 0.188 0.000 2.865 54 I HA 0.581 4.749 4.170 -0.002 0.000 0.302 54 I C -1.459 174.724 176.117 0.110 0.000 1.140 54 I CA -1.218 60.147 61.300 0.108 0.000 1.021 54 I CB 2.392 40.420 38.000 0.047 0.000 1.233 54 I HN 0.395 nan 8.210 nan 0.000 0.427 55 K N 3.802 124.246 120.400 0.072 0.000 2.234 55 K HA 0.624 4.943 4.320 -0.002 0.000 0.282 55 K C -0.542 176.077 176.600 0.032 0.000 1.039 55 K CA -0.602 55.721 56.287 0.060 0.000 0.928 55 K CB 1.792 34.320 32.500 0.047 0.000 1.039 55 K HN 0.581 nan 8.250 nan 0.000 0.470 56 V N -0.318 119.617 119.914 0.036 0.000 3.160 56 V HA 0.572 4.691 4.120 -0.002 0.000 0.310 56 V C -0.933 175.156 176.094 -0.009 0.000 1.181 56 V CA -1.395 60.908 62.300 0.006 0.000 1.047 56 V CB 1.993 33.836 31.823 0.033 0.000 1.068 56 V HN 0.681 nan 8.190 nan 0.000 0.441 57 R N 1.446 121.905 120.500 -0.068 0.000 2.343 57 R HA 0.483 4.822 4.340 -0.002 0.000 0.320 57 R C -0.756 175.551 176.300 0.012 0.000 0.956 57 R CA -0.453 55.568 56.100 -0.133 0.000 0.836 57 R CB 1.947 31.871 30.300 -0.628 0.000 1.151 57 R HN 0.899 nan 8.270 nan 0.000 0.450 58 Q N 3.606 123.438 119.800 0.054 0.000 2.322 58 Q HA 0.176 4.515 4.340 -0.002 0.000 0.256 58 Q C -1.383 174.618 176.000 0.002 0.000 0.960 58 Q CA -0.305 55.544 55.803 0.078 0.000 0.934 58 Q CB 0.606 29.393 28.738 0.082 0.000 1.200 58 Q HN 0.500 nan 8.270 nan 0.000 0.435 59 Y N 2.489 122.858 120.300 0.115 0.000 2.341 59 Y HA 0.305 4.853 4.550 -0.003 0.000 0.337 59 Y C -0.208 175.737 175.900 0.075 0.000 1.014 59 Y CA -0.755 57.413 58.100 0.113 0.000 1.111 59 Y CB 1.486 39.996 38.460 0.084 0.000 1.194 59 Y HN 0.599 nan 8.280 nan 0.000 0.462 60 D N 2.514 123.035 120.400 0.201 0.000 2.217 60 D HA 0.170 4.809 4.640 -0.002 0.000 0.248 60 D C -0.215 176.156 176.300 0.118 0.000 1.008 60 D CA -0.212 53.864 54.000 0.128 0.000 0.914 60 D CB 1.176 42.025 40.800 0.082 0.000 1.182 60 D HN 0.468 nan 8.370 nan 0.000 0.451 61 Q N 0.114 119.964 119.800 0.083 0.000 2.453 61 Q HA -0.166 4.172 4.340 -0.002 0.000 0.294 61 Q C -0.502 175.535 176.000 0.063 0.000 1.295 61 Q CA 0.602 56.443 55.803 0.064 0.000 0.853 61 Q CB -1.116 27.655 28.738 0.056 0.000 1.193 61 Q HN 0.430 nan 8.270 nan 0.000 0.461 62 I N 1.140 121.748 120.570 0.065 0.000 2.371 62 I HA 0.238 4.406 4.170 -0.002 0.000 0.290 62 I C 1.298 177.428 176.117 0.021 0.000 1.028 62 I CA -0.657 60.666 61.300 0.038 0.000 1.345 62 I CB 0.612 38.628 38.000 0.026 0.000 1.407 62 I HN 0.111 nan 8.210 nan 0.000 0.501 63 I N 7.319 127.895 120.570 0.011 0.000 2.471 63 I HA 0.276 4.445 4.170 -0.002 0.000 0.286 63 I C 0.143 176.261 176.117 0.001 0.000 1.079 63 I CA 0.167 61.472 61.300 0.009 0.000 1.398 63 I CB 0.806 38.810 38.000 0.006 0.000 1.403 63 I HN 0.454 nan 8.210 nan 0.000 0.530 64 I N 6.159 126.734 120.570 0.008 0.000 2.644 64 I HA 0.310 4.479 4.170 -0.002 0.000 0.291 64 I C -1.006 175.122 176.117 0.018 0.000 1.180 64 I CA -0.398 60.906 61.300 0.006 0.000 1.040 64 I CB 2.039 40.042 38.000 0.005 0.000 1.255 64 I HN 0.612 nan 8.210 nan 0.000 0.422 65 E N 7.696 127.906 120.200 0.017 0.000 2.133 65 E HA 0.525 4.873 4.350 -0.002 0.000 0.274 65 E C -1.440 175.183 176.600 0.038 0.000 0.930 65 E CA -0.683 55.736 56.400 0.031 0.000 0.770 65 E CB 1.413 31.126 29.700 0.021 0.000 1.104 65 E HN 0.526 nan 8.360 nan 0.000 0.403 66 I N 3.756 124.364 120.570 0.063 0.000 2.382 66 I HA 0.316 4.485 4.170 -0.002 0.000 0.286 66 I C 0.432 176.602 176.117 0.087 0.000 1.002 66 I CA -0.433 60.898 61.300 0.051 0.000 1.135 66 I CB 1.727 39.742 38.000 0.026 0.000 1.288 66 I HN 0.787 nan 8.210 nan 0.000 0.448 67 A N 4.866 127.727 122.820 0.068 0.000 2.783 67 A HA -0.111 4.208 4.320 -0.002 0.000 0.292 67 A C 1.506 179.198 177.584 0.180 0.000 1.495 67 A CA 1.061 53.153 52.037 0.092 0.000 0.787 67 A CB -1.860 17.174 19.000 0.057 0.000 1.017 67 A HN 1.833 nan 8.150 nan 0.000 0.516 68 G N -2.806 106.070 108.800 0.126 0.000 2.195 68 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.246 68 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.246 68 G C -0.115 174.792 174.900 0.011 0.000 0.984 68 G CA 0.843 45.984 45.100 0.069 0.000 0.633 68 G HN 1.673 nan 8.290 nan 0.000 0.525 69 H N 1.200 120.271 119.070 0.001 0.000 2.519 69 H HA 0.555 5.110 4.556 -0.001 0.000 0.316 69 H C 0.500 175.829 175.328 0.001 0.000 1.065 69 H CA -0.296 55.754 56.048 0.002 0.000 1.264 69 H CB 0.921 30.684 29.762 0.002 0.000 1.413 69 H HN 0.238 nan 8.280 nan 0.000 0.465 70 K N 2.062 122.501 120.400 0.064 0.000 2.326 70 K HA 0.632 4.951 4.320 -0.002 0.000 0.275 70 K C -0.348 176.285 176.600 0.055 0.000 1.018 70 K CA -0.321 55.992 56.287 0.043 0.000 0.962 70 K CB 0.991 33.499 32.500 0.013 0.000 0.953 70 K HN 0.672 nan 8.250 nan 0.000 0.475 71 A N 2.690 125.535 122.820 0.041 0.000 2.602 71 A HA 0.746 5.065 4.320 -0.002 0.000 0.290 71 A C -1.650 175.950 177.584 0.027 0.000 1.114 71 A CA -0.781 51.278 52.037 0.036 0.000 0.683 71 A CB 1.399 20.422 19.000 0.038 0.000 1.281 71 A HN 0.743 nan 8.150 nan 0.000 0.416 72 I N 0.242 120.828 120.570 0.027 0.000 2.627 72 I HA 0.670 4.839 4.170 -0.002 0.000 0.288 72 I C -0.172 175.964 176.117 0.031 0.000 1.202 72 I CA 0.371 61.687 61.300 0.027 0.000 1.050 72 I CB 1.660 39.676 38.000 0.025 0.000 1.264 72 I HN 1.358 nan 8.210 nan 0.000 0.429 73 G N 3.908 112.730 108.800 0.036 0.000 2.500 73 G HA2 0.303 4.262 3.960 -0.002 0.000 0.299 73 G HA3 0.303 4.262 3.960 -0.002 0.000 0.299 73 G C -1.327 173.606 174.900 0.056 0.000 1.242 73 G CA -0.459 44.666 45.100 0.042 0.000 0.859 73 G HN 0.408 nan 8.290 nan 0.000 0.481 74 T N 0.486 115.076 114.554 0.059 0.000 2.832 74 T HA 0.529 4.878 4.350 -0.002 0.000 0.296 74 T C -0.297 174.451 174.700 0.080 0.000 0.968 74 T CA 0.028 62.175 62.100 0.080 0.000 1.107 74 T CB 1.280 70.190 68.868 0.070 0.000 0.916 74 T HN 0.550 nan 8.240 nan 0.000 0.517 75 V N 5.024 125.007 119.914 0.114 0.000 2.588 75 V HA 0.435 4.554 4.120 -0.002 0.000 0.304 75 V C -0.279 175.907 176.094 0.153 0.000 1.042 75 V CA -0.931 61.428 62.300 0.098 0.000 0.877 75 V CB 1.735 33.591 31.823 0.056 0.000 0.996 75 V HN 0.724 nan 8.190 nan 0.000 0.425 76 L N 4.896 126.182 121.223 0.105 0.000 2.289 76 L HA 0.703 5.042 4.340 -0.002 0.000 0.285 76 L C -0.654 176.267 176.870 0.084 0.000 1.049 76 L CA -0.753 54.153 54.840 0.110 0.000 0.804 76 L CB 1.747 43.848 42.059 0.070 0.000 1.195 76 L HN 0.341 nan 8.230 nan 0.000 0.428 77 V N 2.057 122.031 119.914 0.100 0.000 2.487 77 V HA 0.934 5.053 4.120 -0.002 0.000 0.298 77 V C 0.324 176.412 176.094 -0.010 0.000 1.028 77 V CA -0.258 62.064 62.300 0.037 0.000 0.860 77 V CB 1.380 33.230 31.823 0.045 0.000 0.991 77 V HN 1.007 nan 8.190 nan 0.000 0.427 78 G N 4.702 113.489 108.800 -0.023 0.000 2.428 78 G HA2 0.463 4.422 3.960 -0.002 0.000 0.304 78 G HA3 0.463 4.422 3.960 -0.002 0.000 0.304 78 G C -3.037 171.848 174.900 -0.025 0.000 1.303 78 G CA -0.522 44.559 45.100 -0.032 0.000 0.825 78 G HN 0.388 nan 8.290 nan 0.000 0.484 79 P HA 0.140 nan 4.420 nan 0.000 0.238 79 P C 0.335 177.628 177.300 -0.011 0.000 1.714 79 P CA 0.406 63.497 63.100 -0.014 0.000 0.908 79 P CB -0.394 31.300 31.700 -0.009 0.000 1.893 80 T N 2.014 116.559 114.554 -0.014 0.000 2.869 80 T HA 0.228 4.577 4.350 -0.002 0.000 0.295 80 T C -0.817 173.874 174.700 -0.015 0.000 0.987 80 T CA -1.682 60.409 62.100 -0.015 0.000 1.109 80 T CB 0.587 69.446 68.868 -0.016 0.000 0.932 80 T HN 0.103 nan 8.240 nan 0.000 0.518 81 P HA 0.116 nan 4.420 nan 0.000 0.229 81 P C -0.261 177.030 177.300 -0.014 0.000 1.160 81 P CA 0.331 63.422 63.100 -0.014 0.000 0.777 81 P CB 0.250 31.942 31.700 -0.014 0.000 0.814 82 V N 0.469 120.373 119.914 -0.016 0.000 2.888 82 V HA 0.248 4.367 4.120 -0.002 0.000 0.309 82 V C -0.328 175.757 176.094 -0.016 0.000 1.114 82 V CA -1.017 61.274 62.300 -0.015 0.000 0.940 82 V CB 2.057 33.871 31.823 -0.016 0.000 1.021 82 V HN -0.102 nan 8.190 nan 0.000 0.426 83 N N 3.361 122.053 118.700 -0.015 0.000 2.452 83 N HA 0.432 5.171 4.740 -0.002 0.000 0.266 83 N C -0.771 174.731 175.510 -0.014 0.000 1.175 83 N CA 0.184 53.226 53.050 -0.015 0.000 0.945 83 N CB 1.066 39.544 38.487 -0.015 0.000 1.063 83 N HN 0.553 nan 8.380 nan 0.000 0.472 84 I N 3.550 124.112 120.570 -0.013 0.000 2.362 84 I HA 0.280 4.449 4.170 -0.002 0.000 0.289 84 I C -0.058 176.053 176.117 -0.010 0.000 0.994 84 I CA -0.663 60.629 61.300 -0.014 0.000 1.158 84 I CB 1.494 39.483 38.000 -0.017 0.000 1.315 84 I HN 0.163 nan 8.210 nan 0.000 0.451 85 I N 5.815 126.378 120.570 -0.011 0.000 2.297 85 I HA 0.336 4.505 4.170 -0.002 0.000 0.291 85 I C 0.897 177.009 176.117 -0.009 0.000 1.033 85 I CA 0.097 61.392 61.300 -0.008 0.000 1.253 85 I CB 0.562 38.556 38.000 -0.010 0.000 1.396 85 I HN 0.614 nan 8.210 nan 0.000 0.476 86 G N 5.769 114.566 108.800 -0.005 0.000 2.537 86 G HA2 0.354 4.313 3.960 -0.002 0.000 0.297 86 G HA3 0.354 4.313 3.960 -0.002 0.000 0.297 86 G C 0.907 175.805 174.900 -0.003 0.000 1.310 86 G CA -0.516 44.581 45.100 -0.005 0.000 1.027 86 G HN 0.574 nan 8.290 nan 0.000 0.505 87 R N 0.135 120.633 120.500 -0.003 0.000 2.120 87 R HA -0.136 4.203 4.340 -0.002 0.000 0.234 87 R C 2.394 178.696 176.300 0.004 0.000 1.123 87 R CA 1.407 57.507 56.100 -0.001 0.000 0.975 87 R CB -0.182 30.118 30.300 0.000 0.000 0.866 87 R HN 0.715 nan 8.270 nan 0.000 0.446 88 N N 1.201 119.906 118.700 0.008 0.000 2.272 88 N HA -0.198 4.541 4.740 -0.002 0.000 0.185 88 N C 1.480 176.998 175.510 0.013 0.000 1.014 88 N CA 1.466 54.525 53.050 0.014 0.000 0.870 88 N CB -0.186 38.313 38.487 0.020 0.000 0.975 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.378 120.851 121.223 0.010 0.000 2.500 89 L HA 0.234 4.572 4.340 -0.002 0.000 0.219 89 L C 2.394 179.265 176.870 0.001 0.000 1.057 89 L CA -0.038 54.808 54.840 0.010 0.000 0.854 89 L CB -0.086 41.979 42.059 0.011 0.000 1.078 89 L HN -0.026 nan 8.230 nan 0.000 0.480 90 L N 0.275 121.494 121.223 -0.006 0.000 2.083 90 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 90 L C 2.796 179.656 176.870 -0.016 0.000 1.083 90 L CA 1.987 56.816 54.840 -0.018 0.000 0.752 90 L CB -0.872 41.176 42.059 -0.018 0.000 0.899 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.559 110.992 114.554 -0.006 0.000 2.821 91 T HA -0.214 4.135 4.350 -0.002 0.000 0.267 91 T C 1.750 176.453 174.700 0.004 0.000 1.046 91 T CA 0.934 63.033 62.100 -0.002 0.000 1.139 91 T CB -0.275 68.595 68.868 0.003 0.000 0.871 91 T HN 0.381 nan 8.240 nan 0.000 0.454 92 Q N 1.028 120.834 119.800 0.009 0.000 2.167 92 Q HA 0.080 4.419 4.340 -0.002 0.000 0.202 92 Q C 2.290 178.308 176.000 0.030 0.000 0.970 92 Q CA 1.364 57.179 55.803 0.020 0.000 0.855 92 Q CB -0.461 28.292 28.738 0.025 0.000 0.911 92 Q HN 0.851 nan 8.270 nan 0.000 0.438 93 I N -3.701 116.876 120.570 0.012 0.000 3.810 93 I HA 0.366 4.535 4.170 -0.002 0.000 0.322 93 I C 0.730 176.824 176.117 -0.039 0.000 1.288 93 I CA 0.353 61.654 61.300 0.003 0.000 1.143 93 I CB -0.172 37.783 38.000 -0.074 0.000 1.012 93 I HN 0.120 nan 8.210 nan 0.000 0.423 94 G N 1.831 110.622 108.800 -0.015 0.000 2.221 94 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.265 94 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.265 94 G C 0.332 175.208 174.900 -0.040 0.000 1.041 94 G CA 0.126 45.216 45.100 -0.016 0.000 0.807 94 G HN 0.966 nan 8.290 nan 0.000 0.502 95 A N 0.040 122.830 122.820 -0.051 0.000 2.401 95 A HA 0.841 5.160 4.320 -0.002 0.000 0.259 95 A C 0.798 178.365 177.584 -0.029 0.000 1.103 95 A CA 1.009 53.015 52.037 -0.052 0.000 0.789 95 A CB 0.594 19.559 19.000 -0.058 0.000 1.035 95 A HN 1.839 nan 8.150 nan 0.000 0.491 96 T N -0.047 114.493 114.554 -0.024 0.000 2.896 96 T HA 0.667 5.016 4.350 -0.002 0.000 0.297 96 T C -0.593 174.108 174.700 0.001 0.000 1.108 96 T CA -0.723 61.370 62.100 -0.012 0.000 1.004 96 T CB 0.973 69.832 68.868 -0.016 0.000 1.159 96 T HN 0.449 nan 8.240 nan 0.000 0.499 97 L N 1.821 123.057 121.223 0.022 0.000 2.295 97 L HA 0.594 4.932 4.340 -0.002 0.000 0.285 97 L C -0.780 176.135 176.870 0.074 0.000 1.035 97 L CA -0.829 54.051 54.840 0.067 0.000 0.806 97 L CB 1.308 43.433 42.059 0.109 0.000 1.214 97 L HN 0.761 nan 8.230 nan 0.000 0.426 98 N N 3.688 122.450 118.700 0.103 0.000 2.310 98 N HA 0.739 5.478 4.740 -0.002 0.000 0.292 98 N C -1.189 174.424 175.510 0.170 0.000 1.049 98 N CA -0.452 52.622 53.050 0.039 0.000 0.849 98 N CB 2.031 40.516 38.487 -0.004 0.000 1.532 98 N HN 0.391 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574