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 2qzg_1_B DATA FIRST_RESID 2 DATA SEQUENCE FSAKKLSPAD KLKNISSXLE EIVEDTTVPR NIRAAADNAK NALHNEEQEL DATA SEQUENCE IVRSATAIQY LDDISEDPNX PIHTRTQIWG IVSELETIKN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.799 175.800 -0.001 0.000 0.967 2 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 2 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 3 S N 3.506 118.544 115.700 -1.103 0.000 2.603 3 S HA 0.743 5.213 4.470 -0.000 0.000 0.274 3 S C -0.431 173.585 174.600 -0.974 0.000 1.168 3 S CA 0.142 57.834 58.200 -0.848 0.000 0.963 3 S CB 1.420 64.408 63.200 -0.353 0.000 1.078 3 S HN 1.445 nan 8.310 nan 0.000 0.477 4 A N 4.211 126.618 122.820 -0.690 0.000 2.379 4 A HA 0.365 4.685 4.320 -0.000 0.000 0.236 4 A C 0.583 178.074 177.584 -0.156 0.000 1.272 4 A CA -0.147 51.702 52.037 -0.314 0.000 0.886 4 A CB -0.140 18.840 19.000 -0.032 0.000 0.962 4 A HN 0.698 nan 8.150 nan 0.000 0.504 5 K N 1.415 121.716 120.400 -0.165 0.000 2.436 5 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 5 K C 0.054 176.607 176.600 -0.078 0.000 0.999 5 K CA 0.325 56.556 56.287 -0.095 0.000 0.980 5 K CB 0.601 33.049 32.500 -0.087 0.000 0.919 5 K HN 0.320 nan 8.250 nan 0.000 0.484 6 K N 1.875 122.245 120.400 -0.050 0.000 2.180 6 K HA 0.114 4.434 4.320 -0.000 0.000 0.251 6 K C 0.161 176.737 176.600 -0.040 0.000 1.014 6 K CA -0.300 55.963 56.287 -0.040 0.000 0.913 6 K CB 0.435 32.919 32.500 -0.027 0.000 1.008 6 K HN 0.391 nan 8.250 nan 0.000 0.490 7 L N 2.796 123.997 121.223 -0.036 0.000 2.433 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.275 7 L C 0.688 177.542 176.870 -0.027 0.000 1.128 7 L CA -0.108 54.712 54.840 -0.033 0.000 0.875 7 L CB 0.579 42.619 42.059 -0.032 0.000 1.171 7 L HN 0.759 nan 8.230 nan 0.000 0.463 8 S N 3.752 119.437 115.700 -0.025 0.000 2.614 8 S HA 0.277 4.747 4.470 -0.000 0.000 0.265 8 S C -1.797 172.794 174.600 -0.015 0.000 1.303 8 S CA -1.218 56.971 58.200 -0.018 0.000 1.000 8 S CB 1.069 64.259 63.200 -0.016 0.000 0.935 8 S HN 0.396 nan 8.310 nan 0.000 0.551 9 P HA -0.093 nan 4.420 nan 0.000 0.216 9 P C 1.549 178.847 177.300 -0.003 0.000 1.153 9 P CA 2.004 65.099 63.100 -0.009 0.000 0.858 9 P CB -0.245 31.451 31.700 -0.007 0.000 0.789 10 A N -0.283 122.538 122.820 0.001 0.000 1.930 10 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 10 A C 2.011 179.600 177.584 0.007 0.000 1.175 10 A CA 1.863 53.907 52.037 0.011 0.000 0.627 10 A CB -1.272 17.733 19.000 0.009 0.000 0.815 10 A HN 0.112 nan 8.150 nan 0.000 0.443 11 D N -0.098 120.299 120.400 -0.005 0.000 2.117 11 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 11 D C 1.875 178.170 176.300 -0.009 0.000 0.987 11 D CA 1.331 55.325 54.000 -0.010 0.000 0.829 11 D CB -0.228 40.560 40.800 -0.021 0.000 0.961 11 D HN 0.482 nan 8.370 nan 0.000 0.460 12 K N 0.450 120.843 120.400 -0.012 0.000 2.026 12 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 12 K C 2.373 178.967 176.600 -0.011 0.000 1.048 12 K CA 0.589 56.866 56.287 -0.017 0.000 0.929 12 K CB -0.100 32.387 32.500 -0.022 0.000 0.713 12 K HN 0.115 nan 8.250 nan 0.000 0.439 13 L N 1.025 122.248 121.223 0.000 0.000 2.093 13 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 13 L C 2.588 179.482 176.870 0.040 0.000 1.085 13 L CA 1.187 56.033 54.840 0.010 0.000 0.755 13 L CB -0.386 41.685 42.059 0.020 0.000 0.904 13 L HN 0.213 nan 8.230 nan 0.000 0.435 14 K N 0.877 121.302 120.400 0.042 0.000 2.032 14 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 14 K C 1.709 178.323 176.600 0.024 0.000 1.048 14 K CA 2.149 58.461 56.287 0.042 0.000 0.927 14 K CB -0.034 32.478 32.500 0.021 0.000 0.712 14 K HN 0.298 nan 8.250 nan 0.000 0.441 15 N N 0.177 118.880 118.700 0.006 0.000 2.244 15 N HA -0.060 4.679 4.740 -0.000 0.000 0.183 15 N C 1.683 177.190 175.510 -0.006 0.000 1.016 15 N CA 1.197 54.245 53.050 -0.004 0.000 0.866 15 N CB 0.009 38.487 38.487 -0.016 0.000 0.980 15 N HN 0.166 nan 8.380 nan 0.000 0.430 16 I N 0.113 120.679 120.570 -0.007 0.000 2.202 16 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 16 I C 1.929 178.047 176.117 0.003 0.000 1.091 16 I CA 0.865 62.157 61.300 -0.013 0.000 1.368 16 I CB -0.132 37.853 38.000 -0.025 0.000 1.058 16 I HN 0.086 nan 8.210 nan 0.000 0.410 17 S N 0.170 115.885 115.700 0.026 0.000 2.370 17 S HA -0.153 4.316 4.470 -0.000 0.000 0.226 17 S C 1.346 175.970 174.600 0.041 0.000 1.033 17 S CA 1.105 59.339 58.200 0.057 0.000 1.011 17 S CB -0.421 62.863 63.200 0.139 0.000 0.852 17 S HN 0.574 nan 8.310 nan 0.000 0.457 21 E N 1.670 121.881 120.200 0.019 0.000 2.160 21 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 21 E C 1.677 178.288 176.600 0.018 0.000 0.991 21 E CA 2.141 58.552 56.400 0.018 0.000 0.810 21 E CB 0.134 29.845 29.700 0.018 0.000 0.742 21 E HN 0.462 nan 8.360 nan 0.000 0.466 22 E N -0.187 120.026 120.200 0.022 0.000 2.085 22 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 22 E C 2.048 178.671 176.600 0.039 0.000 0.994 22 E CA 1.583 58.001 56.400 0.030 0.000 0.801 22 E CB -0.200 29.520 29.700 0.033 0.000 0.743 22 E HN 0.403 nan 8.360 nan 0.000 0.453 23 I N 0.343 120.934 120.570 0.035 0.000 2.202 23 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 23 I C 2.399 178.532 176.117 0.025 0.000 1.091 23 I CA 0.671 61.992 61.300 0.034 0.000 1.368 23 I CB -0.256 37.755 38.000 0.017 0.000 1.058 23 I HN 0.068 nan 8.210 nan 0.000 0.410 24 V N 0.910 120.832 119.914 0.015 0.000 2.324 24 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 24 V C 2.025 178.127 176.094 0.013 0.000 1.060 24 V CA 2.054 64.359 62.300 0.008 0.000 1.042 24 V CB -0.717 31.107 31.823 0.003 0.000 0.650 24 V HN 0.478 nan 8.190 nan 0.000 0.450 25 E N -0.712 119.499 120.200 0.018 0.000 2.489 25 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 25 E C 0.441 177.056 176.600 0.025 0.000 1.057 25 E CA -0.117 56.294 56.400 0.017 0.000 0.866 25 E CB 0.048 29.757 29.700 0.014 0.000 0.916 25 E HN 0.432 nan 8.360 nan 0.000 0.500 26 D N 1.497 121.920 120.400 0.038 0.000 2.435 26 D HA -0.023 4.617 4.640 -0.000 0.000 0.230 26 D C 0.841 177.171 176.300 0.051 0.000 1.215 26 D CA 0.085 54.120 54.000 0.058 0.000 0.947 26 D CB 0.601 41.464 40.800 0.105 0.000 1.048 26 D HN 0.036 nan 8.370 nan 0.000 0.512 27 T N -0.508 114.067 114.554 0.036 0.000 3.155 27 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 27 T C 1.564 176.286 174.700 0.037 0.000 1.160 27 T CA 0.533 62.651 62.100 0.029 0.000 1.075 27 T CB -0.044 68.835 68.868 0.018 0.000 0.921 27 T HN 0.152 nan 8.240 nan 0.000 0.533 28 T N 1.219 115.807 114.554 0.057 0.000 3.081 28 T HA 0.260 4.610 4.350 -0.000 0.000 0.255 28 T C 0.449 175.206 174.700 0.096 0.000 1.113 28 T CA 0.000 62.146 62.100 0.076 0.000 1.082 28 T CB -0.040 68.880 68.868 0.086 0.000 0.939 28 T HN 0.252 nan 8.240 nan 0.000 0.506 29 V N 3.220 123.181 119.914 0.078 0.000 2.483 29 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 29 V C -2.308 173.801 176.094 0.024 0.000 1.035 29 V CA -2.448 59.880 62.300 0.047 0.000 0.896 29 V CB 1.514 33.355 31.823 0.031 0.000 0.986 29 V HN 0.079 nan 8.190 nan 0.000 0.447 30 P HA 0.039 nan 4.420 nan 0.000 0.261 30 P C 0.738 178.040 177.300 0.004 0.000 1.165 30 P CA 0.350 63.455 63.100 0.007 0.000 0.759 30 P CB 0.347 32.048 31.700 0.002 0.000 0.772 31 R N 3.087 123.590 120.500 0.004 0.000 2.159 31 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 31 R C 1.778 178.075 176.300 -0.004 0.000 1.131 31 R CA 1.534 57.634 56.100 0.001 0.000 0.982 31 R CB -0.580 29.721 30.300 0.001 0.000 0.868 31 R HN 0.626 nan 8.270 nan 0.000 0.453 32 N N 1.283 119.981 118.700 -0.003 0.000 2.331 32 N HA -0.129 4.610 4.740 -0.000 0.000 0.180 32 N C 1.592 177.098 175.510 -0.007 0.000 1.019 32 N CA 1.140 54.187 53.050 -0.004 0.000 0.881 32 N CB -0.148 38.339 38.487 0.001 0.000 0.972 32 N HN 0.281 nan 8.380 nan 0.000 0.435 33 I N 0.499 121.065 120.570 -0.006 0.000 2.480 33 I HA -0.022 4.147 4.170 -0.000 0.000 0.251 33 I C 2.640 178.749 176.117 -0.012 0.000 1.124 33 I CA 0.313 61.608 61.300 -0.008 0.000 1.444 33 I CB -0.092 37.901 38.000 -0.013 0.000 1.098 33 I HN -0.006 nan 8.210 nan 0.000 0.428 34 R N 0.933 121.426 120.500 -0.011 0.000 2.091 34 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 34 R C 2.393 178.678 176.300 -0.024 0.000 1.136 34 R CA 1.604 57.697 56.100 -0.011 0.000 0.959 34 R CB -0.436 29.862 30.300 -0.003 0.000 0.856 34 R HN 0.348 nan 8.270 nan 0.000 0.437 35 A N 0.957 123.758 122.820 -0.031 0.000 1.969 35 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 35 A C 2.300 179.831 177.584 -0.088 0.000 1.169 35 A CA 1.445 53.450 52.037 -0.053 0.000 0.635 35 A CB -0.357 18.616 19.000 -0.045 0.000 0.810 35 A HN 0.386 nan 8.150 nan 0.000 0.445 36 A N -0.097 122.685 122.820 -0.064 0.000 1.930 36 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 36 A C 2.455 179.992 177.584 -0.077 0.000 1.175 36 A CA 1.749 53.742 52.037 -0.073 0.000 0.627 36 A CB -0.873 18.126 19.000 -0.001 0.000 0.815 36 A HN 0.965 nan 8.150 nan 0.000 0.443 37 A N -0.129 122.665 122.820 -0.043 0.000 1.933 37 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 37 A C 1.826 179.379 177.584 -0.053 0.000 1.175 37 A CA 2.079 54.097 52.037 -0.031 0.000 0.628 37 A CB -0.604 18.389 19.000 -0.013 0.000 0.814 37 A HN 0.505 nan 8.150 nan 0.000 0.444 38 D N -0.205 120.154 120.400 -0.069 0.000 2.144 38 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 38 D C 1.727 177.950 176.300 -0.128 0.000 0.978 38 D CA 1.303 55.260 54.000 -0.072 0.000 0.833 38 D CB -0.116 40.648 40.800 -0.061 0.000 0.961 38 D HN 0.359 nan 8.370 nan 0.000 0.470 39 N N -0.040 118.514 118.700 -0.243 0.000 2.216 39 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 39 N C 1.687 176.958 175.510 -0.398 0.000 1.017 39 N CA 1.112 53.882 53.050 -0.466 0.000 0.861 39 N CB -0.389 37.549 38.487 -0.916 0.000 0.986 39 N HN 0.222 nan 8.380 nan 0.000 0.428 40 A N 1.552 124.241 122.820 -0.218 0.000 1.902 40 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 40 A C 2.213 179.779 177.584 -0.029 0.000 1.181 40 A CA 1.602 53.645 52.037 0.010 0.000 0.623 40 A CB -0.487 18.541 19.000 0.047 0.000 0.818 40 A HN 0.292 nan 8.150 nan 0.000 0.443 41 K N -0.405 119.965 120.400 -0.050 0.000 2.026 41 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 41 K C 1.669 178.244 176.600 -0.042 0.000 1.048 41 K CA 1.742 58.009 56.287 -0.034 0.000 0.929 41 K CB -0.237 32.275 32.500 0.020 0.000 0.713 41 K HN 0.434 nan 8.250 nan 0.000 0.439 42 N N 0.811 119.504 118.700 -0.012 0.000 2.223 42 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 42 N C 1.561 177.069 175.510 -0.004 0.000 1.016 42 N CA 1.275 54.344 53.050 0.032 0.000 0.863 42 N CB -0.447 38.039 38.487 -0.002 0.000 0.983 42 N HN 0.318 nan 8.380 nan 0.000 0.429 43 A N 0.865 123.677 122.820 -0.015 0.000 2.019 43 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 43 A C 2.161 179.703 177.584 -0.070 0.000 1.164 43 A CA 0.807 52.865 52.037 0.034 0.000 0.644 43 A CB -0.610 18.493 19.000 0.172 0.000 0.805 43 A HN 0.245 nan 8.150 nan 0.000 0.449 44 L N -0.717 120.367 121.223 -0.232 0.000 2.376 44 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 44 L C 0.617 177.195 176.870 -0.488 0.000 1.133 44 L CA 0.436 55.041 54.840 -0.391 0.000 0.816 44 L CB -0.332 41.421 42.059 -0.510 0.000 0.933 44 L HN 0.469 nan 8.230 nan 0.000 0.449 45 H N -0.753 118.325 119.070 0.014 0.000 2.474 45 H HA 0.274 4.830 4.556 -0.000 0.000 0.250 45 H C -0.497 174.838 175.328 0.011 0.000 1.307 45 H CA -0.305 55.748 56.048 0.008 0.000 1.058 45 H CB -0.174 29.589 29.762 0.002 0.000 1.693 45 H HN 0.023 nan 8.280 nan 0.000 0.552 46 N N 1.620 120.353 118.700 0.055 0.000 2.609 46 N HA 0.005 4.745 4.740 -0.000 0.000 0.234 46 N C 0.924 176.456 175.510 0.037 0.000 1.001 46 N CA -0.111 52.966 53.050 0.046 0.000 0.926 46 N CB 0.927 39.434 38.487 0.032 0.000 1.130 46 N HN 0.376 nan 8.380 nan 0.000 0.510 47 E N 1.561 121.785 120.200 0.040 0.000 2.516 47 E HA -0.058 4.292 4.350 -0.000 0.000 0.199 47 E C 0.261 176.873 176.600 0.020 0.000 1.069 47 E CA 0.661 57.078 56.400 0.030 0.000 0.876 47 E CB 0.406 30.124 29.700 0.029 0.000 0.843 47 E HN 0.510 nan 8.360 nan 0.000 0.530 48 E N 0.166 120.378 120.200 0.020 0.000 2.427 48 E HA -0.023 4.326 4.350 -0.000 0.000 0.196 48 E C 0.165 176.772 176.600 0.011 0.000 1.028 48 E CA 0.531 56.940 56.400 0.015 0.000 0.864 48 E CB 0.240 29.949 29.700 0.016 0.000 0.813 48 E HN 0.372 nan 8.360 nan 0.000 0.514 49 Q N 0.599 120.406 119.800 0.011 0.000 2.394 49 Q HA 0.183 4.523 4.340 -0.000 0.000 0.273 49 Q C -0.499 175.502 176.000 0.002 0.000 1.089 49 Q CA -0.773 55.033 55.803 0.005 0.000 0.812 49 Q CB 2.068 30.808 28.738 0.003 0.000 1.353 49 Q HN -0.031 nan 8.270 nan 0.000 0.438 50 E N 1.713 121.912 120.200 -0.002 0.000 2.481 50 E HA -0.118 4.232 4.350 -0.000 0.000 0.263 50 E C 0.716 177.312 176.600 -0.006 0.000 0.992 50 E CA 0.196 56.594 56.400 -0.004 0.000 0.938 50 E CB 0.735 30.431 29.700 -0.006 0.000 0.933 50 E HN 0.584 nan 8.360 nan 0.000 0.453 51 L N 3.731 124.951 121.223 -0.006 0.000 2.013 51 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 51 L C 2.296 179.157 176.870 -0.016 0.000 1.073 51 L CA 1.846 56.679 54.840 -0.010 0.000 0.753 51 L CB -0.289 41.766 42.059 -0.007 0.000 0.890 51 L HN 0.708 nan 8.230 nan 0.000 0.432 52 I N -4.032 116.530 120.570 -0.014 0.000 2.614 52 I HA -0.133 4.037 4.170 -0.000 0.000 0.258 52 I C 2.032 178.138 176.117 -0.019 0.000 1.189 52 I CA 0.972 62.262 61.300 -0.016 0.000 1.462 52 I CB -0.590 37.401 38.000 -0.014 0.000 1.092 52 I HN 0.022 nan 8.210 nan 0.000 0.442 53 V N 1.661 121.565 119.914 -0.017 0.000 2.407 53 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 53 V C 2.779 178.859 176.094 -0.022 0.000 1.041 53 V CA 1.670 63.958 62.300 -0.020 0.000 1.040 53 V CB -0.796 31.017 31.823 -0.016 0.000 0.671 53 V HN 0.398 nan 8.190 nan 0.000 0.455 54 R N 0.253 120.742 120.500 -0.019 0.000 2.091 54 R HA -0.152 4.187 4.340 -0.000 0.000 0.238 54 R C 2.558 178.843 176.300 -0.025 0.000 1.136 54 R CA 1.789 57.877 56.100 -0.021 0.000 0.959 54 R CB -0.618 29.663 30.300 -0.032 0.000 0.856 54 R HN 0.447 nan 8.270 nan 0.000 0.437 55 S N 0.876 116.559 115.700 -0.029 0.000 2.356 55 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 55 S C 2.162 176.748 174.600 -0.022 0.000 1.032 55 S CA 1.275 59.459 58.200 -0.027 0.000 1.005 55 S CB -0.255 62.928 63.200 -0.027 0.000 0.867 55 S HN 0.503 nan 8.310 nan 0.000 0.449 56 A N 1.284 124.087 122.820 -0.027 0.000 1.908 56 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 56 A C 2.320 179.873 177.584 -0.052 0.000 1.181 56 A CA 2.131 54.147 52.037 -0.034 0.000 0.627 56 A CB -1.345 17.633 19.000 -0.036 0.000 0.818 56 A HN 0.501 nan 8.150 nan 0.000 0.445 57 T N 0.215 114.736 114.554 -0.056 0.000 2.777 57 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 57 T C 2.201 176.872 174.700 -0.049 0.000 1.040 57 T CA 1.502 63.540 62.100 -0.103 0.000 1.141 57 T CB -0.407 68.426 68.868 -0.058 0.000 0.868 57 T HN 0.596 nan 8.240 nan 0.000 0.444 58 A N 0.985 123.834 122.820 0.049 0.000 1.930 58 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 58 A C 2.272 179.905 177.584 0.082 0.000 1.175 58 A CA 0.967 53.079 52.037 0.125 0.000 0.627 58 A CB -0.718 18.312 19.000 0.051 0.000 0.815 58 A HN 0.507 nan 8.150 nan 0.000 0.443 59 I N -0.827 119.756 120.570 0.021 0.000 2.226 59 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 59 I C 2.743 178.865 176.117 0.007 0.000 1.100 59 I CA 1.703 63.011 61.300 0.014 0.000 1.374 59 I CB -0.240 37.759 38.000 -0.003 0.000 1.057 59 I HN 0.365 nan 8.210 nan 0.000 0.413 60 Q N 0.528 120.301 119.800 -0.046 0.000 2.061 60 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 60 Q C 2.057 178.014 176.000 -0.072 0.000 0.984 60 Q CA 2.094 57.838 55.803 -0.099 0.000 0.846 60 Q CB -0.498 28.118 28.738 -0.203 0.000 0.902 60 Q HN 0.469 nan 8.270 nan 0.000 0.421 61 Y N -0.095 120.200 120.300 -0.007 0.000 2.207 61 Y HA -0.181 4.369 4.550 -0.000 0.000 0.287 61 Y C 2.011 177.909 175.900 -0.003 0.000 1.156 61 Y CA 1.233 59.329 58.100 -0.006 0.000 1.182 61 Y CB -0.283 38.172 38.460 -0.009 0.000 0.979 61 Y HN 0.124 nan 8.280 nan 0.000 0.521 62 L N -0.828 120.490 121.223 0.158 0.000 2.072 62 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 62 L C 1.943 178.852 176.870 0.066 0.000 1.079 62 L CA 1.134 56.030 54.840 0.092 0.000 0.752 62 L CB -0.499 41.602 42.059 0.070 0.000 0.906 62 L HN 0.084 nan 8.230 nan 0.000 0.436 63 D N 0.225 120.655 120.400 0.050 0.000 2.149 63 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 63 D C 1.697 178.015 176.300 0.030 0.000 0.990 63 D CA 1.167 55.187 54.000 0.033 0.000 0.839 63 D CB -0.192 40.617 40.800 0.016 0.000 0.948 63 D HN 0.266 nan 8.370 nan 0.000 0.460 64 D N 0.084 120.506 120.400 0.037 0.000 2.178 64 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 64 D C 2.035 178.358 176.300 0.039 0.000 0.980 64 D CA 0.546 54.568 54.000 0.036 0.000 0.842 64 D CB -0.113 40.718 40.800 0.052 0.000 0.948 64 D HN 0.451 nan 8.370 nan 0.000 0.472 65 I N -1.420 119.177 120.570 0.046 0.000 3.860 65 I HA 0.078 4.247 4.170 -0.000 0.000 0.319 65 I C 1.951 178.081 176.117 0.022 0.000 1.279 65 I CA 0.047 61.367 61.300 0.033 0.000 1.220 65 I CB -0.112 37.908 38.000 0.034 0.000 1.027 65 I HN -0.213 nan 8.210 nan 0.000 0.428 66 S N 1.285 116.999 115.700 0.025 0.000 2.374 66 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 66 S C 1.674 176.279 174.600 0.009 0.000 1.037 66 S CA 1.387 59.599 58.200 0.019 0.000 1.024 66 S CB -0.606 62.608 63.200 0.025 0.000 0.861 66 S HN 0.544 nan 8.310 nan 0.000 0.456 67 E N 1.831 122.036 120.200 0.009 0.000 2.512 67 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 67 E C 0.033 176.634 176.600 0.003 0.000 1.083 67 E CA -0.007 56.395 56.400 0.004 0.000 0.873 67 E CB -0.472 29.230 29.700 0.004 0.000 0.897 67 E HN 0.620 nan 8.360 nan 0.000 0.514 68 D N 2.180 122.583 120.400 0.004 0.000 2.493 68 D HA -0.045 4.595 4.640 -0.000 0.000 0.240 68 D C -1.114 175.185 176.300 -0.001 0.000 1.142 68 D CA -1.083 52.918 54.000 0.003 0.000 0.872 68 D CB 1.421 42.223 40.800 0.003 0.000 1.173 68 D HN -0.036 nan 8.370 nan 0.000 0.467 69 P HA -0.101 nan 4.420 nan 0.000 0.217 69 P C 0.161 177.460 177.300 -0.003 0.000 1.150 69 P CA 0.773 63.871 63.100 -0.002 0.000 0.832 69 P CB 0.393 32.093 31.700 -0.000 0.000 0.787 73 I N 0.256 120.816 120.570 -0.018 0.000 2.179 73 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 73 I C 2.458 178.587 176.117 0.020 0.000 1.088 73 I CA 1.323 62.630 61.300 0.011 0.000 1.357 73 I CB -0.540 37.489 38.000 0.049 0.000 1.051 73 I HN 0.626 nan 8.210 nan 0.000 0.409 74 H N 0.596 119.683 119.070 0.028 0.000 2.353 74 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 74 H C 1.933 177.290 175.328 0.049 0.000 1.090 74 H CA 1.977 58.048 56.048 0.039 0.000 1.327 74 H CB -1.277 28.504 29.762 0.031 0.000 1.383 74 H HN 0.236 nan 8.280 nan 0.000 0.508 75 T N 1.509 115.675 114.554 -0.647 0.000 2.788 75 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 75 T C 2.098 176.738 174.700 -0.099 0.000 1.044 75 T CA 1.416 63.309 62.100 -0.345 0.000 1.139 75 T CB -0.136 68.511 68.868 -0.369 0.000 0.867 75 T HN 0.399 nan 8.240 nan 0.000 0.454 76 R N 0.874 121.332 120.500 -0.071 0.000 2.092 76 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 76 R C 2.150 178.508 176.300 0.097 0.000 1.119 76 R CA 1.588 57.694 56.100 0.010 0.000 0.970 76 R CB -0.568 29.727 30.300 -0.008 0.000 0.864 76 R HN 0.306 nan 8.270 nan 0.000 0.440 77 T N 1.234 115.852 114.554 0.107 0.000 2.708 77 T HA -0.148 4.201 4.350 -0.000 0.000 0.266 77 T C 1.792 176.640 174.700 0.248 0.000 1.037 77 T CA 1.532 63.770 62.100 0.229 0.000 1.146 77 T CB -0.177 68.806 68.868 0.191 0.000 0.865 77 T HN 0.420 nan 8.240 nan 0.000 0.435 78 Q N 0.286 120.168 119.800 0.136 0.000 2.096 78 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 78 Q C 2.349 178.390 176.000 0.069 0.000 0.982 78 Q CA 1.327 57.182 55.803 0.088 0.000 0.850 78 Q CB -0.420 28.357 28.738 0.065 0.000 0.901 78 Q HN 0.521 nan 8.270 nan 0.000 0.422 79 I N -0.676 119.944 120.570 0.084 0.000 2.252 79 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 79 I C 2.177 178.366 176.117 0.120 0.000 1.102 79 I CA 0.961 62.307 61.300 0.077 0.000 1.385 79 I CB -0.344 37.696 38.000 0.066 0.000 1.064 79 I HN 0.390 nan 8.210 nan 0.000 0.414 80 W N 2.167 123.465 121.300 -0.004 0.000 2.318 80 W HA -0.189 4.470 4.660 -0.000 0.000 0.313 80 W C 2.331 178.851 176.519 0.002 0.000 1.221 80 W CA 1.784 59.128 57.345 -0.001 0.000 1.266 80 W CB -0.969 28.490 29.460 -0.001 0.000 1.150 80 W HN 0.083 nan 8.180 nan 0.000 0.496 81 G N 0.839 109.461 108.800 -0.297 0.000 2.476 81 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 81 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 81 G C 1.588 176.317 174.900 -0.284 0.000 1.164 81 G CA 1.671 46.498 45.100 -0.454 0.000 0.768 81 G HN 0.400 nan 8.290 nan 0.000 0.560 82 I N 0.047 120.533 120.570 -0.140 0.000 2.202 82 I HA -0.113 4.056 4.170 -0.000 0.000 0.242 82 I C 2.762 178.828 176.117 -0.085 0.000 1.091 82 I CA 0.387 61.635 61.300 -0.087 0.000 1.368 82 I CB -0.228 37.751 38.000 -0.034 0.000 1.058 82 I HN 0.027 nan 8.210 nan 0.000 0.410 83 V N 0.869 120.742 119.914 -0.067 0.000 2.358 83 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 83 V C 2.682 178.730 176.094 -0.077 0.000 1.047 83 V CA 2.221 64.499 62.300 -0.037 0.000 1.035 83 V CB -0.649 31.189 31.823 0.026 0.000 0.658 83 V HN 0.610 nan 8.190 nan 0.000 0.452 84 S N -0.275 115.321 115.700 -0.174 0.000 2.382 84 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 84 S C 1.792 176.303 174.600 -0.148 0.000 1.027 84 S CA 1.640 59.725 58.200 -0.192 0.000 0.991 84 S CB -0.426 62.537 63.200 -0.395 0.000 0.823 84 S HN 0.715 nan 8.310 nan 0.000 0.469 85 E N 1.209 121.315 120.200 -0.157 0.000 2.072 85 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 85 E C 2.104 178.661 176.600 -0.072 0.000 0.985 85 E CA 1.151 57.486 56.400 -0.109 0.000 0.801 85 E CB -0.373 29.262 29.700 -0.108 0.000 0.750 85 E HN 0.489 nan 8.360 nan 0.000 0.452 86 L N 1.153 122.339 121.223 -0.062 0.000 2.127 86 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 86 L C 2.141 178.990 176.870 -0.035 0.000 1.089 86 L CA 1.209 56.024 54.840 -0.043 0.000 0.757 86 L CB -0.307 41.732 42.059 -0.033 0.000 0.899 86 L HN 0.123 nan 8.230 nan 0.000 0.434 87 E N -0.746 119.432 120.200 -0.036 0.000 2.338 87 E HA -0.173 4.176 4.350 -0.000 0.000 0.197 87 E C 1.918 178.502 176.600 -0.026 0.000 1.007 87 E CA 1.454 57.838 56.400 -0.026 0.000 0.849 87 E CB -0.032 29.657 29.700 -0.018 0.000 0.774 87 E HN 0.600 nan 8.360 nan 0.000 0.506 88 T N -1.238 113.295 114.554 -0.034 0.000 3.100 88 T HA 0.078 4.428 4.350 -0.000 0.000 0.253 88 T C 0.888 175.573 174.700 -0.025 0.000 1.118 88 T CA -0.228 61.854 62.100 -0.030 0.000 1.058 88 T CB 0.054 68.900 68.868 -0.037 0.000 0.953 88 T HN -0.112 nan 8.240 nan 0.000 0.515 89 I N 2.431 122.985 120.570 -0.026 0.000 2.436 89 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 89 I C 0.235 176.341 176.117 -0.018 0.000 1.083 89 I CA -0.009 61.278 61.300 -0.022 0.000 1.372 89 I CB 0.264 38.249 38.000 -0.024 0.000 1.408 89 I HN 0.132 nan 8.210 nan 0.000 0.516 90 K N 4.845 125.236 120.400 -0.015 0.000 2.409 90 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 90 K C -0.591 176.002 176.600 -0.011 0.000 1.036 90 K CA -0.644 55.635 56.287 -0.012 0.000 0.871 90 K CB 1.210 33.703 32.500 -0.011 0.000 1.374 90 K HN 0.577 nan 8.250 nan 0.000 0.459 91 N N 0.000 118.695 118.700 -0.009 0.000 1.763 91 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 91 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 91 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 91 N HN 0.000 nan 8.380 nan 0.000 0.667